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 1hsj_1_A DATA FIRST_RESID 1 DATA SEQUENCE KIEEGKLVIW INGDKGYNGL AEVGKKFEKD TGIKVTVEHP DKLEEKFPQV DATA SEQUENCE AATGDGPDII FWAHDRFGGY AQSGLLAEIT PDKAFQDKLY PFTWDAVRYN DATA SEQUENCE GKLIAYPIAV EALSLIYNKD LLPNPPKTWE EIPALDKELK AKGKSALMFN DATA SEQUENCE LQEPYFTWPL IAADGGYAFK YENGKYDIKD VGVDNAGAKA GLTFLVDLIK DATA SEQUENCE NKHMNADTDY SIAEAAFNKG ETAMTINGPW AWSNIDTSKV NYGVTVLPTF DATA SEQUENCE KGQPSKPFVG VLSAGINAAS PNKELAKEFL ENYLLTDEGL EAVNKDKPLG DATA SEQUENCE AVALKSYEEE LAKDPRIAAT MENAQKGEIM PNIPQMSAFW YAVRTAVINA DATA SEQUENCE ASGRQTVDEA LAAAQTNAAA EFMSKINDIN DLVNATFQVK KFFRDTKKKF DATA SEQUENCE NLNYEEIYIL NHILRSESNE ISSKEIAKCS EFKPYYLTKA LQKLKDLKLL DATA SEQUENCE SKKRSLQDER TVIVYVTDTQ KANIQKLISE LEEYIKN 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 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.574 176.600 -0.044 0.000 0.988 1 K CA 0.000 56.262 56.287 -0.042 0.000 0.838 1 K CB 0.000 32.481 32.500 -0.032 0.000 1.064 2 I N 1.993 122.536 120.570 -0.045 0.000 3.427 2 I HA 0.051 4.221 4.170 0.001 0.000 0.288 2 I C 0.187 176.288 176.117 -0.027 0.000 1.249 2 I CA 0.303 61.575 61.300 -0.046 0.000 1.421 2 I CB -0.190 37.777 38.000 -0.054 0.000 1.086 2 I HN 0.735 nan 8.210 nan 0.000 0.448 3 E N 2.230 122.417 120.200 -0.021 0.000 6.456 3 E HA -0.259 4.091 4.350 0.001 0.000 0.224 3 E C 0.159 176.753 176.600 -0.010 0.000 1.370 3 E CA 0.166 56.558 56.400 -0.013 0.000 1.397 3 E CB -0.384 29.310 29.700 -0.010 0.000 0.962 3 E HN 0.504 nan 8.360 nan 0.000 0.301 4 E N 2.766 122.962 120.200 -0.008 0.000 2.410 4 E HA 0.296 4.647 4.350 0.001 0.000 0.255 4 E C 1.312 177.910 176.600 -0.003 0.000 1.194 4 E CA 0.892 57.290 56.400 -0.003 0.000 0.955 4 E CB 0.329 30.028 29.700 -0.001 0.000 0.988 4 E HN 1.044 nan 8.360 nan 0.000 0.461 5 G N 1.598 110.398 108.800 0.000 0.000 2.205 5 G HA2 -0.306 3.655 3.960 0.001 0.000 0.261 5 G HA3 -0.306 3.655 3.960 0.001 0.000 0.261 5 G C -0.079 174.816 174.900 -0.009 0.000 0.980 5 G CA 0.968 46.065 45.100 -0.006 0.000 0.632 5 G HN 0.704 nan 8.290 nan 0.000 0.533 6 K N -1.077 119.323 120.400 -0.000 0.000 2.522 6 K HA 0.836 5.156 4.320 0.001 0.000 0.275 6 K C -1.018 175.585 176.600 0.004 0.000 1.006 6 K CA -1.340 54.947 56.287 -0.001 0.000 0.890 6 K CB 1.332 33.828 32.500 -0.008 0.000 1.475 6 K HN 0.172 nan 8.250 nan 0.000 0.441 7 L N 1.431 122.649 121.223 -0.008 0.000 2.346 7 L HA 0.604 4.944 4.340 0.001 0.000 0.276 7 L C -1.066 175.787 176.870 -0.028 0.000 1.006 7 L CA -1.377 53.441 54.840 -0.038 0.000 0.817 7 L CB 2.134 44.114 42.059 -0.131 0.000 1.272 7 L HN 0.395 nan 8.230 nan 0.000 0.421 8 V N 4.446 124.362 119.914 0.002 0.000 2.483 8 V HA 0.492 4.613 4.120 0.001 0.000 0.297 8 V C -0.138 176.027 176.094 0.118 0.000 1.027 8 V CA -0.316 62.026 62.300 0.069 0.000 0.855 8 V CB 2.079 33.953 31.823 0.085 0.000 0.995 8 V HN 0.509 nan 8.190 nan 0.000 0.424 9 I N 3.443 124.136 120.570 0.204 0.000 2.530 9 I HA 0.488 4.658 4.170 0.001 0.000 0.297 9 I C -1.206 175.237 176.117 0.544 0.000 1.011 9 I CA -0.487 61.001 61.300 0.313 0.000 1.107 9 I CB 2.294 40.436 38.000 0.236 0.000 1.285 9 I HN 0.513 nan 8.210 nan 0.000 0.436 10 W N 6.946 128.365 121.300 0.198 0.000 2.411 10 W HA 0.654 5.315 4.660 0.001 0.000 0.317 10 W C -0.565 176.111 176.519 0.262 0.000 1.030 10 W CA -0.763 56.684 57.345 0.170 0.000 1.239 10 W CB 1.303 30.848 29.460 0.142 0.000 1.304 10 W HN 0.180 nan 8.180 nan 0.000 0.437 11 I N 3.428 124.191 120.570 0.320 0.000 2.730 11 I HA 0.346 4.516 4.170 0.001 0.000 0.298 11 I C -0.128 176.119 176.117 0.216 0.000 1.089 11 I CA -0.933 60.518 61.300 0.251 0.000 1.041 11 I CB 1.633 39.611 38.000 -0.037 0.000 1.235 11 I HN 0.244 nan 8.210 nan 0.000 0.423 12 N N 3.597 122.438 118.700 0.235 0.000 2.454 12 N HA 0.142 4.883 4.740 0.001 0.000 0.254 12 N C 1.115 176.691 175.510 0.111 0.000 1.228 12 N CA 1.159 54.315 53.050 0.177 0.000 0.900 12 N CB 1.526 40.040 38.487 0.044 0.000 1.089 12 N HN 0.752 nan 8.380 nan 0.000 0.449 13 G N 1.592 110.454 108.800 0.104 0.000 2.485 13 G HA2 -0.283 3.677 3.960 0.001 0.000 0.221 13 G HA3 -0.283 3.677 3.960 0.001 0.000 0.221 13 G C 0.549 175.530 174.900 0.134 0.000 1.115 13 G CA 1.261 46.444 45.100 0.138 0.000 0.751 13 G HN 0.864 nan 8.290 nan 0.000 0.567 14 D N -0.639 119.719 120.400 -0.070 0.000 2.352 14 D HA 0.204 4.845 4.640 0.001 0.000 0.236 14 D C 0.653 176.898 176.300 -0.092 0.000 1.148 14 D CA 0.003 53.929 54.000 -0.123 0.000 0.844 14 D CB 0.113 40.705 40.800 -0.346 0.000 0.933 14 D HN 0.207 nan 8.370 nan 0.000 0.507 15 K N -1.197 119.150 120.400 -0.088 0.000 2.433 15 K HA 0.552 4.872 4.320 0.001 0.000 0.252 15 K C 0.702 177.154 176.600 -0.246 0.000 1.015 15 K CA -1.236 54.989 56.287 -0.102 0.000 0.860 15 K CB 1.607 34.062 32.500 -0.074 0.000 1.359 15 K HN -0.064 nan 8.250 nan 0.000 0.452 16 G N 1.623 110.317 108.800 -0.176 0.000 3.106 16 G HA2 -0.156 3.805 3.960 0.001 0.000 0.230 16 G HA3 -0.156 3.805 3.960 0.001 0.000 0.230 16 G C 0.706 175.492 174.900 -0.190 0.000 0.949 16 G CA 0.447 45.421 45.100 -0.210 0.000 1.827 16 G HN 0.645 nan 8.290 nan 0.000 0.573 17 Y N -1.094 119.133 120.300 -0.121 0.000 2.274 17 Y HA -0.139 4.412 4.550 0.001 0.000 0.290 17 Y C 2.219 178.080 175.900 -0.064 0.000 1.145 17 Y CA 0.838 58.868 58.100 -0.115 0.000 1.203 17 Y CB -0.574 37.804 38.460 -0.136 0.000 0.984 17 Y HN 0.199 nan 8.280 nan 0.000 0.533 18 N N 0.979 119.655 118.700 -0.040 0.000 2.142 18 N HA -0.095 4.646 4.740 0.001 0.000 0.186 18 N C 2.183 177.702 175.510 0.014 0.000 1.023 18 N CA 1.416 54.485 53.050 0.031 0.000 0.852 18 N CB -0.841 37.621 38.487 -0.042 0.000 0.998 18 N HN 0.596 nan 8.380 nan 0.000 0.424 19 G N 1.783 110.560 108.800 -0.038 0.000 2.418 19 G HA2 -0.200 3.761 3.960 0.001 0.000 0.217 19 G HA3 -0.200 3.761 3.960 0.001 0.000 0.217 19 G C 1.573 176.485 174.900 0.018 0.000 1.158 19 G CA 0.438 45.531 45.100 -0.012 0.000 0.771 19 G HN 0.225 nan 8.290 nan 0.000 0.545 20 L N 1.478 122.709 121.223 0.012 0.000 2.083 20 L HA 0.182 4.522 4.340 0.001 0.000 0.209 20 L C 2.984 179.928 176.870 0.124 0.000 1.083 20 L CA 1.966 56.835 54.840 0.049 0.000 0.752 20 L CB -0.795 41.245 42.059 -0.033 0.000 0.899 20 L HN 0.234 nan 8.230 nan 0.000 0.433 21 A N -0.836 122.044 122.820 0.100 0.000 1.972 21 A HA -0.158 4.162 4.320 0.001 0.000 0.219 21 A C 2.068 179.720 177.584 0.112 0.000 1.169 21 A CA 1.559 53.660 52.037 0.106 0.000 0.635 21 A CB -0.465 18.596 19.000 0.101 0.000 0.810 21 A HN 0.533 nan 8.150 nan 0.000 0.446 22 E N -0.002 120.257 120.200 0.098 0.000 2.072 22 E HA -0.104 4.246 4.350 0.001 0.000 0.191 22 E C 2.216 178.897 176.600 0.135 0.000 0.985 22 E CA 1.283 57.740 56.400 0.095 0.000 0.801 22 E CB -0.901 28.838 29.700 0.066 0.000 0.750 22 E HN 0.402 nan 8.360 nan 0.000 0.452 23 V N 1.265 121.273 119.914 0.156 0.000 2.287 23 V HA -0.202 3.918 4.120 0.001 0.000 0.248 23 V C 2.445 178.762 176.094 0.373 0.000 1.053 23 V CA 2.074 64.502 62.300 0.212 0.000 1.027 23 V CB -1.264 30.650 31.823 0.151 0.000 0.646 23 V HN 0.352 nan 8.190 nan 0.000 0.447 24 G N -0.452 108.580 108.800 0.386 0.000 2.450 24 G HA2 -0.262 3.698 3.960 0.001 0.000 0.220 24 G HA3 -0.262 3.698 3.960 0.001 0.000 0.220 24 G C 1.682 176.717 174.900 0.225 0.000 1.130 24 G CA 0.949 46.229 45.100 0.300 0.000 0.760 24 G HN 0.499 nan 8.290 nan 0.000 0.557 25 K N -0.034 120.467 120.400 0.169 0.000 2.116 25 K HA 0.021 4.341 4.320 0.001 0.000 0.203 25 K C 2.394 179.068 176.600 0.122 0.000 1.052 25 K CA 1.044 57.399 56.287 0.113 0.000 0.952 25 K CB -0.027 32.524 32.500 0.086 0.000 0.729 25 K HN 0.157 nan 8.250 nan 0.000 0.446 26 K N 1.214 121.718 120.400 0.172 0.000 2.097 26 K HA -0.161 4.160 4.320 0.001 0.000 0.206 26 K C 1.736 178.451 176.600 0.191 0.000 1.049 26 K CA 1.218 57.625 56.287 0.200 0.000 0.933 26 K CB -0.456 32.202 32.500 0.264 0.000 0.717 26 K HN 0.008 nan 8.250 nan 0.000 0.442 27 F N 1.921 121.815 119.950 -0.093 0.000 2.051 27 F HA -0.077 4.451 4.527 0.001 0.000 0.296 27 F C 2.165 177.847 175.800 -0.198 0.000 1.122 27 F CA 2.116 59.851 58.000 -0.442 0.000 1.201 27 F CB -0.837 37.998 39.000 -0.275 0.000 0.978 27 F HN 0.311 nan 8.300 nan 0.000 0.472 28 E N 0.381 120.506 120.200 -0.125 0.000 2.097 28 E HA -0.338 4.012 4.350 0.001 0.000 0.196 28 E C 2.378 178.890 176.600 -0.147 0.000 1.000 28 E CA 1.785 58.065 56.400 -0.199 0.000 0.804 28 E CB -0.303 29.356 29.700 -0.069 0.000 0.740 28 E HN 0.479 nan 8.360 nan 0.000 0.454 29 K N 0.303 120.672 120.400 -0.051 0.000 2.009 29 K HA -0.220 4.100 4.320 0.001 0.000 0.210 29 K C 1.493 178.080 176.600 -0.022 0.000 1.049 29 K CA 2.284 58.563 56.287 -0.012 0.000 0.929 29 K CB -0.071 32.455 32.500 0.043 0.000 0.714 29 K HN 0.068 nan 8.250 nan 0.000 0.440 30 D N -0.502 119.898 120.400 -0.000 0.000 2.091 30 D HA -0.083 4.557 4.640 0.001 0.000 0.199 30 D C 1.870 178.127 176.300 -0.072 0.000 0.980 30 D CA 1.627 55.648 54.000 0.034 0.000 0.831 30 D CB -0.339 40.592 40.800 0.218 0.000 0.987 30 D HN 0.223 nan 8.370 nan 0.000 0.460 31 T N -1.473 112.921 114.554 -0.268 0.000 2.698 31 T HA 0.146 4.496 4.350 0.001 0.000 0.260 31 T C 1.704 176.240 174.700 -0.272 0.000 1.044 31 T CA 1.772 63.642 62.100 -0.384 0.000 1.149 31 T CB -0.295 67.985 68.868 -0.980 0.000 0.864 31 T HN 0.368 nan 8.240 nan 0.000 0.419 32 G N 1.143 109.773 108.800 -0.283 0.000 2.231 32 G HA2 -0.166 3.794 3.960 0.001 0.000 0.206 32 G HA3 -0.166 3.794 3.960 0.001 0.000 0.206 32 G C 0.195 174.982 174.900 -0.189 0.000 0.996 32 G CA -0.069 44.926 45.100 -0.175 0.000 0.645 32 G HN 0.754 nan 8.290 nan 0.000 0.498 33 I N -0.348 120.043 120.570 -0.298 0.000 2.385 33 I HA 0.820 4.991 4.170 0.001 0.000 0.294 33 I C 0.178 176.186 176.117 -0.182 0.000 0.988 33 I CA -1.112 60.060 61.300 -0.214 0.000 1.265 33 I CB 1.408 39.295 38.000 -0.189 0.000 1.388 33 I HN 0.083 nan 8.210 nan 0.000 0.480 34 K N 4.853 125.201 120.400 -0.086 0.000 2.154 34 K HA 0.643 4.963 4.320 0.001 0.000 0.264 34 K C -1.306 175.282 176.600 -0.020 0.000 1.008 34 K CA -0.579 55.681 56.287 -0.045 0.000 0.937 34 K CB 1.269 33.751 32.500 -0.029 0.000 1.002 34 K HN 0.651 nan 8.250 nan 0.000 0.469 35 V N 2.237 122.142 119.914 -0.014 0.000 2.623 35 V HA 0.316 4.436 4.120 0.001 0.000 0.304 35 V C -0.702 175.375 176.094 -0.029 0.000 1.054 35 V CA -0.894 61.372 62.300 -0.057 0.000 0.882 35 V CB 1.648 33.373 31.823 -0.164 0.000 1.002 35 V HN 0.960 nan 8.190 nan 0.000 0.424 36 T N 2.757 117.303 114.554 -0.013 0.000 2.840 36 T HA 0.718 5.068 4.350 0.001 0.000 0.287 36 T C -0.707 174.021 174.700 0.046 0.000 0.991 36 T CA -0.468 61.644 62.100 0.020 0.000 0.964 36 T CB 1.404 70.288 68.868 0.026 0.000 0.954 36 T HN 0.349 nan 8.240 nan 0.000 0.438 37 V N 4.350 124.295 119.914 0.051 0.000 2.686 37 V HA 0.597 4.718 4.120 0.001 0.000 0.295 37 V C 0.150 176.269 176.094 0.043 0.000 1.057 37 V CA -0.479 61.865 62.300 0.072 0.000 1.012 37 V CB 1.247 33.116 31.823 0.077 0.000 1.006 37 V HN 0.989 nan 8.190 nan 0.000 0.477 38 E N 1.411 121.627 120.200 0.028 0.000 2.366 38 E HA 0.430 4.780 4.350 0.001 0.000 0.278 38 E C -1.456 175.028 176.600 -0.195 0.000 0.923 38 E CA -0.744 55.581 56.400 -0.125 0.000 0.761 38 E CB 2.012 31.595 29.700 -0.194 0.000 1.231 38 E HN 1.017 nan 8.360 nan 0.000 0.443 39 H N -0.812 117.986 119.070 -0.453 0.000 2.355 39 H HA 0.401 4.957 4.556 0.001 0.000 0.232 39 H C -2.666 172.414 175.328 -0.413 0.000 1.422 39 H CA -2.262 53.539 56.048 -0.412 0.000 1.261 39 H CB -0.464 29.001 29.762 -0.494 0.000 1.595 39 H HN 0.100 nan 8.280 nan 0.000 0.529 40 P HA -0.135 nan 4.420 nan 0.000 0.271 40 P C 0.068 177.146 177.300 -0.370 0.000 1.212 40 P CA 0.238 62.950 63.100 -0.646 0.000 0.788 40 P CB 0.716 31.767 31.700 -1.083 0.000 0.865 41 D N 1.932 122.162 120.400 -0.283 0.000 2.274 41 D HA 0.090 4.731 4.640 0.001 0.000 0.239 41 D C -0.197 176.022 176.300 -0.136 0.000 1.104 41 D CA -0.195 53.709 54.000 -0.160 0.000 0.840 41 D CB 0.209 40.932 40.800 -0.129 0.000 1.100 41 D HN 0.301 nan 8.370 nan 0.000 0.477 42 K N 2.506 122.850 120.400 -0.092 0.000 3.241 42 K HA -0.186 4.135 4.320 0.001 0.000 0.270 42 K C 1.253 177.775 176.600 -0.130 0.000 1.118 42 K CA 0.223 56.449 56.287 -0.101 0.000 0.792 42 K CB -1.648 30.804 32.500 -0.080 0.000 1.283 42 K HN 0.436 nan 8.250 nan 0.000 0.480 43 L N -0.601 120.539 121.223 -0.137 0.000 2.275 43 L HA -0.085 4.255 4.340 0.001 0.000 0.215 43 L C 2.326 179.156 176.870 -0.067 0.000 1.119 43 L CA 1.697 56.527 54.840 -0.017 0.000 0.790 43 L CB -0.341 41.775 42.059 0.095 0.000 0.919 43 L HN 0.361 nan 8.230 nan 0.000 0.443 44 E N 1.202 121.096 120.200 -0.509 0.000 2.153 44 E HA -0.251 4.100 4.350 0.001 0.000 0.194 44 E C 1.445 177.939 176.600 -0.177 0.000 0.988 44 E CA 1.840 57.846 56.400 -0.657 0.000 0.811 44 E CB -0.338 28.544 29.700 -1.363 0.000 0.746 44 E HN 0.836 nan 8.360 nan 0.000 0.466 45 E N 0.686 120.816 120.200 -0.118 0.000 2.201 45 E HA 0.020 4.370 4.350 0.001 0.000 0.193 45 E C 2.083 178.676 176.600 -0.012 0.000 0.957 45 E CA 0.174 56.560 56.400 -0.024 0.000 0.858 45 E CB 0.027 29.723 29.700 -0.006 0.000 0.816 45 E HN 0.156 nan 8.360 nan 0.000 0.475 46 K N 0.867 121.281 120.400 0.023 0.000 2.148 46 K HA -0.138 4.182 4.320 0.001 0.000 0.204 46 K C 1.957 178.630 176.600 0.122 0.000 1.050 46 K CA 0.670 57.007 56.287 0.083 0.000 0.942 46 K CB -0.083 32.489 32.500 0.121 0.000 0.724 46 K HN -0.002 nan 8.250 nan 0.000 0.446 47 F N 3.067 123.021 119.950 0.005 0.000 2.046 47 F HA -0.121 4.407 4.527 0.001 0.000 0.297 47 F C -1.232 174.335 175.800 -0.390 0.000 1.123 47 F CA 1.253 59.117 58.000 -0.226 0.000 1.199 47 F CB -0.980 37.804 39.000 -0.360 0.000 0.972 47 F HN 0.054 nan 8.300 nan 0.000 0.474 48 P HA -0.217 nan 4.420 nan 0.000 0.219 48 P C 1.031 178.077 177.300 -0.423 0.000 1.146 48 P CA 1.884 64.639 63.100 -0.576 0.000 0.808 48 P CB -0.221 31.287 31.700 -0.320 0.000 0.779 49 Q N 0.128 119.753 119.800 -0.291 0.000 1.946 49 Q HA -0.082 4.258 4.340 0.001 0.000 0.199 49 Q C 2.465 178.316 176.000 -0.249 0.000 0.979 49 Q CA 1.918 57.596 55.803 -0.208 0.000 0.834 49 Q CB -0.965 27.703 28.738 -0.118 0.000 0.899 49 Q HN 0.198 nan 8.270 nan 0.000 0.431 50 V N -1.346 118.420 119.914 -0.247 0.000 2.490 50 V HA -0.091 4.029 4.120 0.001 0.000 0.250 50 V C 2.029 177.884 176.094 -0.398 0.000 1.061 50 V CA 1.777 63.928 62.300 -0.248 0.000 1.064 50 V CB -1.015 30.718 31.823 -0.150 0.000 0.670 50 V HN 0.318 nan 8.190 nan 0.000 0.461 51 A N 0.295 122.716 122.820 -0.664 0.000 2.067 51 A HA 0.374 4.694 4.320 0.001 0.000 0.217 51 A C 2.407 179.680 177.584 -0.518 0.000 1.156 51 A CA 1.503 53.058 52.037 -0.803 0.000 0.683 51 A CB -0.710 17.284 19.000 -1.676 0.000 0.808 51 A HN 0.925 nan 8.150 nan 0.000 0.455 52 A N -0.935 121.631 122.820 -0.423 0.000 1.968 52 A HA -0.025 4.295 4.320 0.001 0.000 0.217 52 A C 2.146 179.602 177.584 -0.214 0.000 1.169 52 A CA 1.964 53.832 52.037 -0.281 0.000 0.638 52 A CB -0.992 17.868 19.000 -0.233 0.000 0.812 52 A HN 0.359 nan 8.150 nan 0.000 0.446 53 T N -0.783 113.644 114.554 -0.212 0.000 3.007 53 T HA 0.253 4.603 4.350 0.001 0.000 0.270 53 T C 1.407 176.017 174.700 -0.149 0.000 1.107 53 T CA 1.432 63.438 62.100 -0.157 0.000 1.118 53 T CB -0.219 68.563 68.868 -0.143 0.000 0.889 53 T HN 1.447 nan 8.240 nan 0.000 0.506 54 G N 1.327 110.014 108.800 -0.190 0.000 2.131 54 G HA2 -0.168 3.793 3.960 0.001 0.000 0.223 54 G HA3 -0.168 3.793 3.960 0.001 0.000 0.223 54 G C -0.325 174.478 174.900 -0.162 0.000 0.990 54 G CA 0.095 45.099 45.100 -0.160 0.000 0.671 54 G HN 0.522 nan 8.290 nan 0.000 0.521 55 D N -1.152 119.125 120.400 -0.204 0.000 2.668 55 D HA 0.771 5.411 4.640 0.001 0.000 0.249 55 D C 0.856 176.979 176.300 -0.295 0.000 1.150 55 D CA 0.775 54.661 54.000 -0.190 0.000 1.090 55 D CB 1.126 41.843 40.800 -0.138 0.000 1.244 55 D HN 1.304 nan 8.370 nan 0.000 0.636 56 G N -0.456 108.171 108.800 -0.289 0.000 2.483 56 G HA2 -0.015 3.945 3.960 0.001 0.000 0.521 56 G HA3 -0.015 3.945 3.960 0.001 0.000 0.521 56 G C -2.759 171.837 174.900 -0.507 0.000 1.278 56 G CA -0.837 43.946 45.100 -0.529 0.000 0.965 56 G HN 0.427 nan 8.290 nan 0.000 0.504 57 P HA 0.298 nan 4.420 nan 0.000 0.274 57 P C -0.067 177.097 177.300 -0.227 0.000 1.246 57 P CA -0.067 62.685 63.100 -0.579 0.000 0.795 57 P CB 1.020 32.127 31.700 -0.989 0.000 1.006 58 D N -0.034 120.306 120.400 -0.099 0.000 2.162 58 D HA 0.076 4.717 4.640 0.001 0.000 0.203 58 D C 0.613 176.909 176.300 -0.007 0.000 0.967 58 D CA 1.311 55.289 54.000 -0.037 0.000 0.840 58 D CB 0.344 41.136 40.800 -0.013 0.000 0.972 58 D HN 0.340 nan 8.370 nan 0.000 0.482 59 I N 1.166 121.745 120.570 0.014 0.000 2.498 59 I HA 0.320 4.490 4.170 0.001 0.000 0.290 59 I C -0.615 175.551 176.117 0.081 0.000 1.032 59 I CA -0.669 60.661 61.300 0.050 0.000 1.073 59 I CB 3.253 41.335 38.000 0.136 0.000 1.251 59 I HN -0.181 nan 8.210 nan 0.000 0.426 60 I N 5.400 125.941 120.570 -0.048 0.000 2.433 60 I HA 0.489 4.660 4.170 0.001 0.000 0.292 60 I C -1.499 174.702 176.117 0.141 0.000 1.001 60 I CA -0.504 60.790 61.300 -0.010 0.000 1.119 60 I CB 1.438 39.055 38.000 -0.638 0.000 1.289 60 I HN 0.362 nan 8.210 nan 0.000 0.438 61 F N 7.840 127.961 119.950 0.286 0.000 2.427 61 F HA 0.561 5.088 4.527 0.001 0.000 0.346 61 F C -0.373 175.728 175.800 0.501 0.000 1.120 61 F CA -0.120 58.089 58.000 0.348 0.000 1.033 61 F CB 1.299 40.446 39.000 0.245 0.000 1.126 61 F HN 0.459 nan 8.300 nan 0.000 0.462 62 W N 1.674 123.189 121.300 0.359 0.000 2.929 62 W HA 0.565 5.225 4.660 0.001 0.000 0.363 62 W C -1.473 175.129 176.519 0.138 0.000 1.168 62 W CA -1.291 56.205 57.345 0.251 0.000 1.163 62 W CB 1.291 30.916 29.460 0.275 0.000 1.455 62 W HN 0.615 nan 8.180 nan 0.000 0.568 63 A N 1.390 124.021 122.820 -0.316 0.000 2.511 63 A HA 0.072 4.393 4.320 0.001 0.000 0.242 63 A C 1.001 178.634 177.584 0.082 0.000 1.069 63 A CA 1.055 53.006 52.037 -0.143 0.000 0.763 63 A CB -0.276 18.536 19.000 -0.313 0.000 1.001 63 A HN 0.839 nan 8.150 nan 0.000 0.498 64 H N 1.152 120.110 119.070 -0.186 0.000 2.518 64 H HA -0.187 4.369 4.556 0.001 0.000 0.294 64 H C 1.116 176.433 175.328 -0.019 0.000 1.083 64 H CA 1.448 57.330 56.048 -0.276 0.000 1.264 64 H CB -0.029 29.588 29.762 -0.243 0.000 1.370 64 H HN 0.731 nan 8.280 nan 0.000 0.560 65 D N 0.914 120.982 120.400 -0.554 0.000 2.310 65 D HA -0.161 4.480 4.640 0.001 0.000 0.212 65 D C 1.737 177.963 176.300 -0.124 0.000 0.965 65 D CA 0.550 54.308 54.000 -0.403 0.000 0.879 65 D CB -0.179 40.500 40.800 -0.203 0.000 0.921 65 D HN 0.430 nan 8.370 nan 0.000 0.510 66 R N -0.510 119.984 120.500 -0.009 0.000 2.140 66 R HA 0.066 4.407 4.340 0.001 0.000 0.213 66 R C 2.062 177.925 176.300 -0.729 0.000 1.059 66 R CA 0.099 56.000 56.100 -0.331 0.000 1.000 66 R CB -0.631 29.379 30.300 -0.483 0.000 0.910 66 R HN 0.204 nan 8.270 nan 0.000 0.455 67 F N 0.815 120.369 119.950 -0.661 0.000 2.307 67 F HA -0.088 4.439 4.527 0.001 0.000 0.301 67 F C 2.387 177.939 175.800 -0.414 0.000 1.076 67 F CA 1.237 58.937 58.000 -0.500 0.000 1.383 67 F CB -1.012 37.861 39.000 -0.211 0.000 1.055 67 F HN 0.138 nan 8.300 nan 0.000 0.526 68 G N -0.229 108.386 108.800 -0.308 0.000 2.404 68 G HA2 -0.148 3.812 3.960 0.001 0.000 0.215 68 G HA3 -0.148 3.812 3.960 0.001 0.000 0.215 68 G C 2.084 176.609 174.900 -0.626 0.000 1.174 68 G CA 0.752 45.434 45.100 -0.696 0.000 0.780 68 G HN 0.486 nan 8.290 nan 0.000 0.537 69 G N -0.734 107.878 108.800 -0.314 0.000 2.484 69 G HA2 -0.072 3.888 3.960 0.001 0.000 0.218 69 G HA3 -0.072 3.888 3.960 0.001 0.000 0.218 69 G C 1.574 176.523 174.900 0.082 0.000 1.130 69 G CA 0.718 45.753 45.100 -0.109 0.000 0.784 69 G HN 0.347 nan 8.290 nan 0.000 0.543 70 Y N 1.179 121.390 120.300 -0.148 0.000 2.130 70 Y HA 0.120 4.670 4.550 0.001 0.000 0.287 70 Y C 3.120 178.972 175.900 -0.079 0.000 1.124 70 Y CA 0.079 58.123 58.100 -0.092 0.000 1.118 70 Y CB -1.257 37.112 38.460 -0.151 0.000 0.994 70 Y HN 0.239 nan 8.280 nan 0.000 0.497 71 A N 0.021 122.885 122.820 0.073 0.000 1.948 71 A HA -0.317 4.004 4.320 0.001 0.000 0.220 71 A C 2.235 179.858 177.584 0.065 0.000 1.177 71 A CA 2.136 54.210 52.037 0.062 0.000 0.636 71 A CB -0.890 18.145 19.000 0.059 0.000 0.815 71 A HN 0.466 nan 8.150 nan 0.000 0.449 72 Q N 0.345 120.142 119.800 -0.006 0.000 2.014 72 Q HA -0.164 4.177 4.340 0.001 0.000 0.207 72 Q C 2.162 178.176 176.000 0.024 0.000 0.993 72 Q CA 2.641 58.475 55.803 0.052 0.000 0.850 72 Q CB -0.567 28.163 28.738 -0.014 0.000 0.916 72 Q HN 0.540 nan 8.270 nan 0.000 0.417 73 S N -1.173 114.529 115.700 0.004 0.000 2.442 73 S HA 0.050 4.521 4.470 0.001 0.000 0.236 73 S C 1.249 175.827 174.600 -0.037 0.000 1.007 73 S CA 0.962 59.144 58.200 -0.029 0.000 0.965 73 S CB -0.267 62.904 63.200 -0.048 0.000 0.773 73 S HN 0.770 nan 8.310 nan 0.000 0.504 74 G N 0.553 109.350 108.800 -0.005 0.000 2.144 74 G HA2 -0.199 3.761 3.960 0.001 0.000 0.218 74 G HA3 -0.199 3.761 3.960 0.001 0.000 0.218 74 G C 0.593 175.482 174.900 -0.018 0.000 0.988 74 G CA 0.227 45.323 45.100 -0.007 0.000 0.659 74 G HN 0.462 nan 8.290 nan 0.000 0.522 75 L N -0.520 120.690 121.223 -0.021 0.000 2.291 75 L HA 0.260 4.601 4.340 0.001 0.000 0.214 75 L C 1.368 178.283 176.870 0.075 0.000 1.120 75 L CA 0.771 55.586 54.840 -0.042 0.000 0.799 75 L CB -0.282 41.712 42.059 -0.107 0.000 0.925 75 L HN 0.231 nan 8.230 nan 0.000 0.446 76 L N 0.077 121.361 121.223 0.101 0.000 2.317 76 L HA 0.566 4.907 4.340 0.001 0.000 0.281 76 L C 0.304 177.228 176.870 0.089 0.000 1.024 76 L CA -0.606 54.303 54.840 0.115 0.000 0.810 76 L CB 1.607 43.750 42.059 0.141 0.000 1.240 76 L HN -0.087 nan 8.230 nan 0.000 0.427 77 A N 2.153 125.024 122.820 0.085 0.000 2.351 77 A HA 0.256 4.576 4.320 0.001 0.000 0.257 77 A C -0.083 177.545 177.584 0.072 0.000 1.087 77 A CA -0.323 51.755 52.037 0.068 0.000 0.798 77 A CB 0.472 19.511 19.000 0.066 0.000 1.033 77 A HN 0.787 nan 8.150 nan 0.000 0.488 78 E N 1.748 121.979 120.200 0.052 0.000 2.194 78 E HA 0.396 4.746 4.350 0.001 0.000 0.284 78 E C -0.307 176.299 176.600 0.011 0.000 1.035 78 E CA -0.455 55.967 56.400 0.037 0.000 0.836 78 E CB 0.366 30.081 29.700 0.025 0.000 1.070 78 E HN 0.584 nan 8.360 nan 0.000 0.401 79 I N 1.834 122.389 120.570 -0.024 0.000 2.428 79 I HA 0.332 4.502 4.170 0.001 0.000 0.289 79 I C -0.366 175.676 176.117 -0.124 0.000 1.019 79 I CA -0.451 60.794 61.300 -0.091 0.000 1.351 79 I CB 1.719 39.556 38.000 -0.271 0.000 1.412 79 I HN 0.269 nan 8.210 nan 0.000 0.513 80 T N 6.356 120.851 114.554 -0.099 0.000 3.514 80 T HA 0.347 4.697 4.350 0.001 0.000 0.259 80 T C -2.223 172.421 174.700 -0.094 0.000 1.466 80 T CA -0.727 61.314 62.100 -0.098 0.000 1.562 80 T CB -0.017 68.821 68.868 -0.050 0.000 0.924 80 T HN 0.623 nan 8.240 nan 0.000 0.678 81 P HA 0.273 nan 4.420 nan 0.000 0.275 81 P C -0.320 176.961 177.300 -0.031 0.000 1.227 81 P CA -0.408 62.658 63.100 -0.057 0.000 0.781 81 P CB 0.811 32.538 31.700 0.045 0.000 0.906 82 D N 1.494 121.919 120.400 0.042 0.000 2.363 82 D HA -0.020 4.620 4.640 0.001 0.000 0.240 82 D C 1.077 177.406 176.300 0.047 0.000 1.236 82 D CA -0.310 53.711 54.000 0.035 0.000 0.927 82 D CB 0.643 41.476 40.800 0.056 0.000 1.150 82 D HN 0.087 nan 8.370 nan 0.000 0.458 83 K N 0.687 121.091 120.400 0.006 0.000 2.032 83 K HA -0.109 4.212 4.320 0.001 0.000 0.209 83 K C 1.987 178.606 176.600 0.032 0.000 1.048 83 K CA 1.948 58.227 56.287 -0.013 0.000 0.927 83 K CB -0.926 31.564 32.500 -0.018 0.000 0.712 83 K HN 0.510 nan 8.250 nan 0.000 0.441 84 A N 0.085 122.942 122.820 0.062 0.000 1.892 84 A HA -0.201 4.119 4.320 0.001 0.000 0.218 84 A C 2.238 179.875 177.584 0.088 0.000 1.188 84 A CA 1.903 53.982 52.037 0.069 0.000 0.631 84 A CB -1.045 18.003 19.000 0.079 0.000 0.822 84 A HN 0.484 nan 8.150 nan 0.000 0.447 85 F N 0.549 120.531 119.950 0.055 0.000 2.075 85 F HA -0.203 4.324 4.527 0.001 0.000 0.297 85 F C 2.517 178.441 175.800 0.206 0.000 1.113 85 F CA 2.265 60.333 58.000 0.113 0.000 1.218 85 F CB -0.567 38.513 39.000 0.132 0.000 0.984 85 F HN 0.322 nan 8.300 nan 0.000 0.472 86 Q N -0.075 119.819 119.800 0.157 0.000 2.248 86 Q HA -0.250 4.090 4.340 0.001 0.000 0.208 86 Q C 1.634 177.779 176.000 0.241 0.000 0.984 86 Q CA 1.650 57.582 55.803 0.215 0.000 0.875 86 Q CB -0.368 28.198 28.738 -0.287 0.000 0.910 86 Q HN 0.477 nan 8.270 nan 0.000 0.433 87 D N 0.444 120.865 120.400 0.035 0.000 2.219 87 D HA -0.108 4.532 4.640 0.001 0.000 0.205 87 D C 1.140 177.390 176.300 -0.083 0.000 0.970 87 D CA 1.008 55.013 54.000 0.009 0.000 0.851 87 D CB -0.006 40.792 40.800 -0.004 0.000 0.943 87 D HN 0.217 nan 8.370 nan 0.000 0.488 88 K N -0.449 119.819 120.400 -0.219 0.000 2.504 88 K HA 0.002 4.322 4.320 0.001 0.000 0.195 88 K C 0.015 176.393 176.600 -0.370 0.000 1.036 88 K CA 0.267 56.369 56.287 -0.308 0.000 0.984 88 K CB 0.337 32.569 32.500 -0.445 0.000 0.788 88 K HN 0.033 nan 8.250 nan 0.000 0.488 89 L N -0.429 120.607 121.223 -0.312 0.000 2.354 89 L HA 0.282 4.623 4.340 0.001 0.000 0.264 89 L C -0.629 176.049 176.870 -0.319 0.000 1.008 89 L CA -0.950 53.611 54.840 -0.464 0.000 0.819 89 L CB 0.772 42.415 42.059 -0.693 0.000 1.339 89 L HN -0.096 nan 8.230 nan 0.000 0.420 90 Y N 2.435 122.638 120.300 -0.161 0.000 2.605 90 Y HA 0.099 4.650 4.550 0.001 0.000 0.336 90 Y C -1.345 174.555 175.900 0.001 0.000 1.111 90 Y CA -1.695 56.406 58.100 0.001 0.000 1.422 90 Y CB -0.168 38.387 38.460 0.159 0.000 1.193 90 Y HN 0.525 nan 8.280 nan 0.000 0.526 91 P HA -0.308 nan 4.420 nan 0.000 0.222 91 P C 1.390 178.874 177.300 0.307 0.000 1.154 91 P CA 1.984 65.295 63.100 0.353 0.000 0.874 91 P CB -0.191 31.684 31.700 0.292 0.000 0.787 92 F N -1.324 118.711 119.950 0.142 0.000 2.558 92 F HA -0.027 4.501 4.527 0.001 0.000 0.298 92 F C 1.788 177.610 175.800 0.036 0.000 1.119 92 F CA 1.205 59.254 58.000 0.083 0.000 1.451 92 F CB -1.705 37.318 39.000 0.039 0.000 1.091 92 F HN -0.117 nan 8.300 nan 0.000 0.563 93 T N -3.518 110.566 114.554 -0.784 0.000 2.978 93 T HA -0.106 4.244 4.350 0.001 0.000 0.262 93 T C 1.535 176.024 174.700 -0.353 0.000 1.063 93 T CA 0.779 62.416 62.100 -0.772 0.000 1.140 93 T CB -1.048 67.309 68.868 -0.852 0.000 0.886 93 T HN 0.579 nan 8.240 nan 0.000 0.470 94 W N 1.933 123.128 121.300 -0.175 0.000 2.418 94 W HA 0.072 4.733 4.660 0.001 0.000 0.292 94 W C 1.997 178.484 176.519 -0.053 0.000 1.213 94 W CA 0.145 57.435 57.345 -0.092 0.000 1.283 94 W CB -0.132 29.299 29.460 -0.048 0.000 1.119 94 W HN 0.191 nan 8.180 nan 0.000 0.542 95 D N 0.194 120.723 120.400 0.215 0.000 2.182 95 D HA -0.179 4.462 4.640 0.001 0.000 0.201 95 D C 2.155 178.535 176.300 0.134 0.000 0.986 95 D CA 1.758 55.859 54.000 0.168 0.000 0.847 95 D CB -0.654 40.250 40.800 0.175 0.000 0.942 95 D HN 0.115 nan 8.370 nan 0.000 0.467 96 A N 0.142 122.984 122.820 0.036 0.000 2.067 96 A HA -0.023 4.298 4.320 0.001 0.000 0.217 96 A C 1.922 179.579 177.584 0.122 0.000 1.156 96 A CA 1.069 53.114 52.037 0.012 0.000 0.683 96 A CB -0.109 18.625 19.000 -0.444 0.000 0.808 96 A HN 0.227 nan 8.150 nan 0.000 0.455 97 V N -2.823 117.136 119.914 0.074 0.000 3.342 97 V HA 0.378 4.499 4.120 0.001 0.000 0.322 97 V C 0.421 176.610 176.094 0.157 0.000 1.370 97 V CA -0.230 62.120 62.300 0.083 0.000 1.170 97 V CB -0.901 30.937 31.823 0.024 0.000 1.101 97 V HN 0.402 nan 8.190 nan 0.000 0.442 98 R N 0.763 121.371 120.500 0.181 0.000 2.338 98 R HA 0.512 4.853 4.340 0.001 0.000 0.317 98 R C -1.790 174.654 176.300 0.240 0.000 0.968 98 R CA -0.732 55.472 56.100 0.173 0.000 0.849 98 R CB 1.314 31.694 30.300 0.134 0.000 1.128 98 R HN 0.457 nan 8.270 nan 0.000 0.448 99 Y N 5.326 125.671 120.300 0.075 0.000 2.331 99 Y HA 0.234 4.784 4.550 0.001 0.000 0.326 99 Y C -0.985 174.945 175.900 0.049 0.000 1.020 99 Y CA -1.019 57.124 58.100 0.071 0.000 1.136 99 Y CB 1.138 39.643 38.460 0.075 0.000 1.157 99 Y HN 0.881 nan 8.280 nan 0.000 0.444 100 N N 4.249 122.653 118.700 -0.492 0.000 2.727 100 N HA -0.174 4.566 4.740 0.001 0.000 0.251 100 N C 0.943 176.358 175.510 -0.159 0.000 1.040 100 N CA 1.711 54.523 53.050 -0.396 0.000 0.712 100 N CB -1.184 36.961 38.487 -0.570 0.000 0.912 100 N HN 1.409 nan 8.380 nan 0.000 0.545 101 G N -2.064 106.688 108.800 -0.081 0.000 2.196 101 G HA2 -0.386 3.575 3.960 0.001 0.000 0.268 101 G HA3 -0.386 3.575 3.960 0.001 0.000 0.268 101 G C 0.092 174.981 174.900 -0.018 0.000 0.975 101 G CA 1.154 46.232 45.100 -0.037 0.000 0.648 101 G HN 0.462 nan 8.290 nan 0.000 0.538 102 K N -0.282 120.120 120.400 0.004 0.000 2.267 102 K HA 0.669 4.989 4.320 0.001 0.000 0.246 102 K C 0.153 176.785 176.600 0.054 0.000 0.954 102 K CA -0.969 55.331 56.287 0.021 0.000 0.824 102 K CB 1.639 34.160 32.500 0.035 0.000 1.167 102 K HN 0.151 nan 8.250 nan 0.000 0.431 103 L N 4.052 125.282 121.223 0.013 0.000 2.261 103 L HA 0.321 4.662 4.340 0.001 0.000 0.289 103 L C 1.589 178.487 176.870 0.046 0.000 1.059 103 L CA -0.270 54.583 54.840 0.022 0.000 0.816 103 L CB 0.210 42.219 42.059 -0.083 0.000 1.191 103 L HN 0.633 nan 8.230 nan 0.000 0.431 104 I N 0.047 120.686 120.570 0.115 0.000 3.030 104 I HA 0.372 4.542 4.170 0.001 0.000 0.270 104 I C 0.833 177.059 176.117 0.181 0.000 1.211 104 I CA 0.224 61.619 61.300 0.158 0.000 1.479 104 I CB 0.161 38.299 38.000 0.229 0.000 1.105 104 I HN 0.517 nan 8.210 nan 0.000 0.447 105 A N -0.253 122.634 122.820 0.112 0.000 2.602 105 A HA 0.685 5.005 4.320 0.001 0.000 0.290 105 A C -1.849 175.744 177.584 0.015 0.000 1.114 105 A CA -0.468 51.626 52.037 0.094 0.000 0.683 105 A CB 0.641 19.629 19.000 -0.019 0.000 1.281 105 A HN 0.142 nan 8.150 nan 0.000 0.416 106 Y N 0.608 120.917 120.300 0.015 0.000 2.308 106 Y HA 0.470 5.021 4.550 0.001 0.000 0.329 106 Y C -2.153 173.634 175.900 -0.189 0.000 1.111 106 Y CA -1.651 56.454 58.100 0.007 0.000 1.179 106 Y CB 1.284 39.753 38.460 0.014 0.000 1.201 106 Y HN 0.379 nan 8.280 nan 0.000 0.483 107 P HA 0.185 nan 4.420 nan 0.000 0.284 107 P C -0.193 176.982 177.300 -0.208 0.000 1.253 107 P CA -0.082 62.837 63.100 -0.301 0.000 0.800 107 P CB 1.355 32.739 31.700 -0.526 0.000 0.961 108 I N 0.791 121.285 120.570 -0.126 0.000 3.570 108 I HA 0.397 4.567 4.170 0.001 0.000 0.270 108 I C 0.757 176.859 176.117 -0.024 0.000 1.162 108 I CA 0.293 61.573 61.300 -0.035 0.000 1.413 108 I CB -0.777 37.281 38.000 0.097 0.000 1.437 108 I HN 0.303 nan 8.210 nan 0.000 0.457 109 A N 0.731 123.540 122.820 -0.017 0.000 2.566 109 A HA 0.629 4.949 4.320 0.001 0.000 0.297 109 A C -0.984 176.611 177.584 0.019 0.000 1.059 109 A CA -0.381 51.670 52.037 0.023 0.000 0.691 109 A CB 1.323 20.364 19.000 0.068 0.000 1.282 109 A HN -0.150 nan 8.150 nan 0.000 0.401 110 V N 1.674 121.621 119.914 0.055 0.000 2.649 110 V HA 0.418 4.539 4.120 0.001 0.000 0.292 110 V C 0.113 176.278 176.094 0.117 0.000 1.055 110 V CA -0.041 62.313 62.300 0.089 0.000 1.023 110 V CB 1.130 33.060 31.823 0.178 0.000 0.992 110 V HN 0.895 nan 8.190 nan 0.000 0.480 111 E N 2.506 122.797 120.200 0.152 0.000 2.272 111 E HA 0.808 5.158 4.350 0.001 0.000 0.269 111 E C -0.798 175.944 176.600 0.238 0.000 0.877 111 E CA -0.766 55.755 56.400 0.202 0.000 0.755 111 E CB 2.409 32.293 29.700 0.306 0.000 1.192 111 E HN 0.829 nan 8.360 nan 0.000 0.422 112 A N 2.683 125.608 122.820 0.174 0.000 2.547 112 A HA 0.480 4.801 4.320 0.001 0.000 0.297 112 A C -1.190 176.420 177.584 0.042 0.000 1.056 112 A CA -0.742 51.386 52.037 0.151 0.000 0.688 112 A CB 0.925 19.998 19.000 0.122 0.000 1.282 112 A HN 0.574 nan 8.150 nan 0.000 0.400 113 L N 2.346 123.553 121.223 -0.027 0.000 2.410 113 L HA 0.305 4.645 4.340 0.001 0.000 0.273 113 L C 0.579 177.437 176.870 -0.020 0.000 1.144 113 L CA 0.069 54.848 54.840 -0.101 0.000 0.863 113 L CB 1.005 42.927 42.059 -0.228 0.000 1.140 113 L HN 0.804 nan 8.230 nan 0.000 0.463 114 S N 3.255 118.962 115.700 0.013 0.000 2.745 114 S HA 0.631 5.101 4.470 0.001 0.000 0.292 114 S C -0.708 173.922 174.600 0.050 0.000 1.127 114 S CA -0.684 57.560 58.200 0.074 0.000 1.007 114 S CB 1.879 65.195 63.200 0.193 0.000 1.165 114 S HN 0.387 nan 8.310 nan 0.000 0.544 115 L N 1.681 122.934 121.223 0.050 0.000 2.298 115 L HA 0.620 4.961 4.340 0.001 0.000 0.284 115 L C -1.433 175.495 176.870 0.096 0.000 1.013 115 L CA -0.279 54.569 54.840 0.013 0.000 0.824 115 L CB 0.134 42.163 42.059 -0.050 0.000 1.221 115 L HN 0.569 nan 8.230 nan 0.000 0.418 116 I N 6.293 126.886 120.570 0.038 0.000 2.404 116 I HA 0.448 4.618 4.170 0.001 0.000 0.293 116 I C -0.899 175.288 176.117 0.117 0.000 0.992 116 I CA -0.818 60.523 61.300 0.067 0.000 1.149 116 I CB 1.399 39.315 38.000 -0.139 0.000 1.315 116 I HN 0.654 nan 8.210 nan 0.000 0.446 117 Y N 3.568 123.976 120.300 0.179 0.000 2.634 117 Y HA 0.532 5.083 4.550 0.001 0.000 0.340 117 Y C -0.778 175.434 175.900 0.520 0.000 1.058 117 Y CA -1.835 56.489 58.100 0.374 0.000 1.081 117 Y CB 0.690 39.236 38.460 0.142 0.000 1.295 117 Y HN 0.374 nan 8.280 nan 0.000 0.487 118 N N 1.737 120.625 118.700 0.314 0.000 2.500 118 N HA 0.184 4.925 4.740 0.001 0.000 0.236 118 N C 0.140 175.643 175.510 -0.012 0.000 1.022 118 N CA -0.143 52.883 53.050 -0.040 0.000 0.935 118 N CB 0.975 39.325 38.487 -0.228 0.000 1.147 118 N HN 0.793 nan 8.380 nan 0.000 0.512 119 K N 1.138 121.458 120.400 -0.133 0.000 2.209 119 K HA -0.097 4.223 4.320 0.001 0.000 0.204 119 K C 0.309 176.899 176.600 -0.016 0.000 1.048 119 K CA 1.008 57.261 56.287 -0.056 0.000 0.940 119 K CB 0.365 32.777 32.500 -0.146 0.000 0.729 119 K HN 0.467 nan 8.250 nan 0.000 0.451 120 D N 0.260 120.632 120.400 -0.047 0.000 2.317 120 D HA -0.056 4.584 4.640 0.001 0.000 0.211 120 D C 0.887 177.173 176.300 -0.022 0.000 0.966 120 D CA 0.885 54.862 54.000 -0.038 0.000 0.876 120 D CB 0.290 41.057 40.800 -0.056 0.000 0.927 120 D HN 0.077 nan 8.370 nan 0.000 0.519 121 L N -0.371 120.844 121.223 -0.012 0.000 2.959 121 L HA 0.284 4.625 4.340 0.001 0.000 0.259 121 L C -0.340 176.558 176.870 0.046 0.000 1.185 121 L CA -0.011 54.832 54.840 0.004 0.000 0.998 121 L CB 0.710 42.758 42.059 -0.019 0.000 1.337 121 L HN -0.149 nan 8.230 nan 0.000 0.555 122 L N -0.896 120.372 121.223 0.074 0.000 4.429 122 L HA 0.205 4.546 4.340 0.001 0.000 0.224 122 L C -2.375 174.603 176.870 0.179 0.000 1.075 122 L CA -0.127 54.778 54.840 0.107 0.000 1.418 122 L CB 0.630 42.763 42.059 0.124 0.000 1.814 122 L HN -0.185 nan 8.230 nan 0.000 0.723 123 P HA 0.086 nan 4.420 nan 0.000 0.234 123 P C -0.425 176.968 177.300 0.155 0.000 1.167 123 P CA 0.979 64.159 63.100 0.133 0.000 0.763 123 P CB 0.115 31.846 31.700 0.053 0.000 0.835 124 N N -0.177 118.572 118.700 0.081 0.000 2.617 124 N HA 0.201 4.941 4.740 0.001 0.000 0.263 124 N C -2.774 172.652 175.510 -0.140 0.000 1.074 124 N CA -1.898 51.136 53.050 -0.027 0.000 0.841 124 N CB 1.162 39.631 38.487 -0.030 0.000 1.221 124 N HN 0.005 nan 8.380 nan 0.000 0.529 125 P HA 0.217 nan 4.420 nan 0.000 0.276 125 P C -2.582 174.523 177.300 -0.326 0.000 1.230 125 P CA -0.975 61.804 63.100 -0.536 0.000 0.776 125 P CB 0.529 31.491 31.700 -1.229 0.000 0.888 126 P HA 0.052 nan 4.420 nan 0.000 0.268 126 P C 0.214 177.389 177.300 -0.208 0.000 1.208 126 P CA 0.024 63.010 63.100 -0.190 0.000 0.777 126 P CB 0.706 32.301 31.700 -0.176 0.000 0.875 127 K N 0.424 120.734 120.400 -0.149 0.000 2.414 127 K HA 0.184 4.505 4.320 0.001 0.000 0.204 127 K C 0.047 176.593 176.600 -0.090 0.000 1.026 127 K CA -0.021 56.190 56.287 -0.128 0.000 1.108 127 K CB -0.322 32.120 32.500 -0.096 0.000 0.855 127 K HN 0.710 nan 8.250 nan 0.000 0.517 128 T N -4.938 109.557 114.554 -0.099 0.000 2.843 128 T HA 0.298 4.649 4.350 0.001 0.000 0.302 128 T C 0.031 174.712 174.700 -0.032 0.000 1.232 128 T CA -0.835 61.255 62.100 -0.015 0.000 1.009 128 T CB 0.267 69.137 68.868 0.004 0.000 1.254 128 T HN 0.111 nan 8.240 nan 0.000 0.504 129 W N 0.388 121.706 121.300 0.030 0.000 2.576 129 W HA 0.230 4.890 4.660 0.001 0.000 0.270 129 W C 1.970 178.586 176.519 0.162 0.000 1.255 129 W CA 0.361 57.791 57.345 0.141 0.000 1.314 129 W CB -0.060 29.528 29.460 0.214 0.000 1.101 129 W HN 0.773 nan 8.180 nan 0.000 0.595 130 E N 0.420 120.724 120.200 0.173 0.000 2.152 130 E HA -0.167 4.183 4.350 0.001 0.000 0.192 130 E C 1.257 177.932 176.600 0.126 0.000 0.983 130 E CA 1.211 57.676 56.400 0.107 0.000 0.818 130 E CB -0.712 28.961 29.700 -0.044 0.000 0.758 130 E HN 0.433 nan 8.360 nan 0.000 0.467 131 E N 0.705 120.942 120.200 0.062 0.000 2.351 131 E HA 0.111 4.462 4.350 0.001 0.000 0.236 131 E C 0.583 177.187 176.600 0.005 0.000 1.341 131 E CA 0.072 56.484 56.400 0.021 0.000 1.579 131 E CB -0.228 29.462 29.700 -0.016 0.000 1.393 131 E HN 0.288 nan 8.360 nan 0.000 0.438 132 I N -0.992 119.605 120.570 0.044 0.000 4.228 132 I HA 0.111 4.282 4.170 0.001 0.000 0.298 132 I C -1.112 174.955 176.117 -0.084 0.000 1.206 132 I CA -0.992 60.297 61.300 -0.019 0.000 1.322 132 I CB -0.262 37.722 38.000 -0.026 0.000 1.411 132 I HN 0.036 nan 8.210 nan 0.000 0.454 133 P HA -0.208 nan 4.420 nan 0.000 0.217 133 P C 1.443 178.618 177.300 -0.209 0.000 1.148 133 P CA 2.023 64.867 63.100 -0.427 0.000 0.834 133 P CB 0.072 31.685 31.700 -0.145 0.000 0.783 134 A N -0.598 122.201 122.820 -0.036 0.000 1.854 134 A HA -0.125 4.196 4.320 0.001 0.000 0.214 134 A C 1.990 179.585 177.584 0.019 0.000 1.192 134 A CA 1.157 53.209 52.037 0.024 0.000 0.611 134 A CB -1.650 17.366 19.000 0.028 0.000 0.832 134 A HN 0.169 nan 8.150 nan 0.000 0.442 135 L N 0.461 121.681 121.223 -0.006 0.000 2.551 135 L HA -0.149 4.192 4.340 0.001 0.000 0.230 135 L C 1.446 178.325 176.870 0.016 0.000 1.163 135 L CA 2.353 57.192 54.840 -0.002 0.000 0.826 135 L CB -0.778 41.266 42.059 -0.025 0.000 0.943 135 L HN 0.531 nan 8.230 nan 0.000 0.452 136 D N -0.586 119.828 120.400 0.023 0.000 2.149 136 D HA -0.176 4.464 4.640 0.001 0.000 0.206 136 D C 2.165 178.539 176.300 0.124 0.000 0.967 136 D CA 1.366 55.421 54.000 0.092 0.000 0.848 136 D CB 0.011 40.918 40.800 0.179 0.000 0.998 136 D HN 0.522 nan 8.370 nan 0.000 0.474 137 K N 0.381 120.864 120.400 0.139 0.000 2.362 137 K HA -0.106 4.214 4.320 0.001 0.000 0.200 137 K C 1.901 178.539 176.600 0.063 0.000 1.046 137 K CA 1.048 57.398 56.287 0.105 0.000 0.952 137 K CB -0.064 32.502 32.500 0.110 0.000 0.753 137 K HN 0.197 nan 8.250 nan 0.000 0.466 138 E N 1.182 121.413 120.200 0.052 0.000 2.170 138 E HA -0.043 4.307 4.350 0.001 0.000 0.191 138 E C 1.702 178.321 176.600 0.031 0.000 0.981 138 E CA 0.418 56.839 56.400 0.035 0.000 0.830 138 E CB 0.146 29.862 29.700 0.026 0.000 0.775 138 E HN 0.413 nan 8.360 nan 0.000 0.470 139 L N -0.117 121.129 121.223 0.038 0.000 2.463 139 L HA 0.137 4.477 4.340 0.001 0.000 0.219 139 L C 2.167 179.059 176.870 0.037 0.000 1.088 139 L CA 0.124 54.985 54.840 0.034 0.000 0.849 139 L CB 0.176 42.258 42.059 0.038 0.000 1.012 139 L HN -0.084 nan 8.230 nan 0.000 0.468 140 K N 0.960 121.389 120.400 0.048 0.000 2.366 140 K HA 0.049 4.370 4.320 0.001 0.000 0.198 140 K C 1.927 178.546 176.600 0.030 0.000 1.044 140 K CA 0.975 57.288 56.287 0.045 0.000 0.973 140 K CB -0.033 32.502 32.500 0.059 0.000 0.767 140 K HN 0.221 nan 8.250 nan 0.000 0.475 141 A N 1.678 124.515 122.820 0.029 0.000 1.832 141 A HA -0.162 4.159 4.320 0.001 0.000 0.214 141 A C 1.371 178.964 177.584 0.015 0.000 1.200 141 A CA 1.742 53.792 52.037 0.021 0.000 0.610 141 A CB -0.577 18.436 19.000 0.021 0.000 0.842 141 A HN 0.406 nan 8.150 nan 0.000 0.444 142 K N 0.011 120.420 120.400 0.015 0.000 2.878 142 K HA 0.300 4.621 4.320 0.001 0.000 0.242 142 K C 0.586 177.191 176.600 0.008 0.000 0.985 142 K CA 0.495 56.788 56.287 0.009 0.000 1.168 142 K CB -1.221 31.283 32.500 0.007 0.000 0.993 142 K HN 0.983 nan 8.250 nan 0.000 0.476 143 G N 1.324 110.130 108.800 0.011 0.000 2.314 143 G HA2 -0.243 3.718 3.960 0.001 0.000 0.292 143 G HA3 -0.243 3.718 3.960 0.001 0.000 0.292 143 G C -0.555 174.351 174.900 0.011 0.000 1.059 143 G CA 0.235 45.340 45.100 0.009 0.000 0.982 143 G HN 0.432 nan 8.290 nan 0.000 0.505 144 K N -1.043 119.368 120.400 0.019 0.000 2.175 144 K HA 0.845 5.165 4.320 0.001 0.000 0.257 144 K C 0.018 176.641 176.600 0.039 0.000 1.026 144 K CA -0.036 56.265 56.287 0.024 0.000 0.866 144 K CB 1.268 33.781 32.500 0.021 0.000 1.474 144 K HN 0.845 nan 8.250 nan 0.000 0.442 145 S N -1.424 114.307 115.700 0.051 0.000 2.540 145 S HA 0.634 5.104 4.470 0.001 0.000 0.275 145 S C 0.467 175.116 174.600 0.081 0.000 1.123 145 S CA -0.273 57.969 58.200 0.071 0.000 0.907 145 S CB 1.920 65.164 63.200 0.073 0.000 1.081 145 S HN 0.603 nan 8.310 nan 0.000 0.476 146 A N 1.865 124.735 122.820 0.083 0.000 1.832 146 A HA 0.353 4.673 4.320 0.001 0.000 0.214 146 A C 0.664 178.296 177.584 0.080 0.000 1.200 146 A CA 1.232 53.308 52.037 0.065 0.000 0.610 146 A CB -0.680 18.340 19.000 0.033 0.000 0.842 146 A HN 0.964 nan 8.150 nan 0.000 0.444 147 L N -1.326 119.952 121.223 0.092 0.000 2.341 147 L HA 0.723 5.064 4.340 0.001 0.000 0.267 147 L C -1.039 175.942 176.870 0.186 0.000 1.009 147 L CA -0.255 54.660 54.840 0.125 0.000 0.819 147 L CB 1.909 44.022 42.059 0.090 0.000 1.323 147 L HN 0.365 nan 8.230 nan 0.000 0.425 148 M N 5.853 125.592 119.600 0.231 0.000 2.356 148 M HA 0.292 4.772 4.480 0.001 0.000 0.215 148 M C -1.572 174.858 176.300 0.217 0.000 0.978 148 M CA -0.176 55.233 55.300 0.182 0.000 0.972 148 M CB 1.272 33.942 32.600 0.117 0.000 2.529 148 M HN 0.589 nan 8.290 nan 0.000 0.447 149 F N 0.490 120.426 119.950 -0.022 0.000 2.675 149 F HA 0.650 5.178 4.527 0.001 0.000 0.324 149 F C -0.165 175.548 175.800 -0.145 0.000 1.106 149 F CA -1.316 56.638 58.000 -0.076 0.000 0.970 149 F CB 0.610 39.634 39.000 0.039 0.000 1.385 149 F HN 0.429 nan 8.300 nan 0.000 0.489 150 N N 1.292 119.660 118.700 -0.553 0.000 2.434 150 N HA 0.089 4.830 4.740 0.001 0.000 0.268 150 N C -0.133 174.977 175.510 -0.666 0.000 1.256 150 N CA 0.203 52.846 53.050 -0.678 0.000 0.914 150 N CB 0.706 38.595 38.487 -0.997 0.000 1.088 150 N HN 0.714 nan 8.380 nan 0.000 0.478 151 L N 3.312 124.226 121.223 -0.517 0.000 2.728 151 L HA 0.202 4.542 4.340 0.001 0.000 0.238 151 L C 1.808 178.605 176.870 -0.123 0.000 1.143 151 L CA 0.174 54.806 54.840 -0.346 0.000 0.937 151 L CB 0.115 41.968 42.059 -0.343 0.000 1.225 151 L HN 0.464 nan 8.230 nan 0.000 0.507 152 Q N -0.397 119.338 119.800 -0.107 0.000 2.226 152 Q HA 0.153 4.493 4.340 0.001 0.000 0.199 152 Q C 0.331 176.351 176.000 0.032 0.000 0.945 152 Q CA 0.627 56.408 55.803 -0.036 0.000 0.861 152 Q CB 0.321 29.029 28.738 -0.049 0.000 0.953 152 Q HN 0.281 nan 8.270 nan 0.000 0.490 153 E N 2.554 122.812 120.200 0.097 0.000 2.167 153 E HA 0.116 4.467 4.350 0.001 0.000 0.284 153 E C -1.732 175.079 176.600 0.352 0.000 1.016 153 E CA -2.038 54.486 56.400 0.207 0.000 0.817 153 E CB 1.283 31.178 29.700 0.325 0.000 1.080 153 E HN 0.036 nan 8.360 nan 0.000 0.397 154 P HA -0.172 nan 4.420 nan 0.000 0.234 154 P C 0.988 178.606 177.300 0.531 0.000 1.162 154 P CA 0.732 64.062 63.100 0.383 0.000 0.759 154 P CB 0.097 32.004 31.700 0.344 0.000 0.813 155 Y N 0.165 120.586 120.300 0.202 0.000 2.373 155 Y HA -0.063 4.487 4.550 0.001 0.000 0.293 155 Y C 1.738 177.743 175.900 0.176 0.000 1.129 155 Y CA 1.012 59.156 58.100 0.074 0.000 1.226 155 Y CB -0.739 37.563 38.460 -0.263 0.000 1.000 155 Y HN -0.223 nan 8.280 nan 0.000 0.549 156 F N -0.822 119.316 119.950 0.313 0.000 2.317 156 F HA -0.004 4.524 4.527 0.001 0.000 0.293 156 F C 2.547 178.570 175.800 0.372 0.000 1.085 156 F CA 1.431 59.617 58.000 0.310 0.000 1.390 156 F CB -1.018 38.290 39.000 0.512 0.000 1.077 156 F HN 0.035 nan 8.300 nan 0.000 0.517 157 T N -2.734 112.181 114.554 0.602 0.000 3.100 157 T HA -0.136 4.215 4.350 0.001 0.000 0.253 157 T C 1.769 176.645 174.700 0.294 0.000 1.118 157 T CA 0.007 62.361 62.100 0.424 0.000 1.058 157 T CB -0.672 68.414 68.868 0.364 0.000 0.953 157 T HN 0.527 nan 8.240 nan 0.000 0.515 158 W N 2.530 123.951 121.300 0.202 0.000 2.379 158 W HA -0.008 4.653 4.660 0.001 0.000 0.307 158 W C -1.692 174.833 176.519 0.011 0.000 1.200 158 W CA 0.615 58.062 57.345 0.170 0.000 1.297 158 W CB -1.004 28.689 29.460 0.389 0.000 1.140 158 W HN 0.264 nan 8.180 nan 0.000 0.507 159 P HA -0.270 nan 4.420 nan 0.000 0.218 159 P C 1.788 178.882 177.300 -0.343 0.000 1.154 159 P CA 2.046 65.042 63.100 -0.174 0.000 0.872 159 P CB -0.487 31.193 31.700 -0.032 0.000 0.790 160 L N -1.028 119.956 121.223 -0.399 0.000 2.056 160 L HA -0.089 4.251 4.340 0.001 0.000 0.207 160 L C 2.145 178.627 176.870 -0.647 0.000 1.078 160 L CA 1.703 56.133 54.840 -0.684 0.000 0.749 160 L CB -1.017 40.477 42.059 -0.941 0.000 0.901 160 L HN -0.108 nan 8.230 nan 0.000 0.433 161 I N -0.720 119.517 120.570 -0.555 0.000 2.439 161 I HA -0.194 3.976 4.170 0.001 0.000 0.251 161 I C 2.494 178.182 176.117 -0.715 0.000 1.139 161 I CA 0.886 61.855 61.300 -0.550 0.000 1.438 161 I CB -0.705 37.043 38.000 -0.420 0.000 1.085 161 I HN 0.310 nan 8.210 nan 0.000 0.427 162 A N 1.104 123.320 122.820 -1.007 0.000 1.840 162 A HA -0.055 4.266 4.320 0.001 0.000 0.214 162 A C 2.628 179.959 177.584 -0.422 0.000 1.198 162 A CA 1.547 53.036 52.037 -0.913 0.000 0.608 162 A CB -1.043 17.291 19.000 -1.111 0.000 0.839 162 A HN 0.356 nan 8.150 nan 0.000 0.443 163 A N 0.027 122.643 122.820 -0.339 0.000 1.920 163 A HA -0.362 3.959 4.320 0.001 0.000 0.229 163 A C 1.587 179.128 177.584 -0.071 0.000 1.516 163 A CA 2.709 54.653 52.037 -0.155 0.000 0.714 163 A CB -1.118 17.816 19.000 -0.109 0.000 0.845 163 A HN 0.519 nan 8.150 nan 0.000 0.493 164 D N -2.091 118.293 120.400 -0.026 0.000 2.538 164 D HA 0.402 5.042 4.640 0.001 0.000 0.234 164 D C 0.837 177.134 176.300 -0.005 0.000 1.191 164 D CA 1.137 55.155 54.000 0.031 0.000 0.828 164 D CB -0.473 40.436 40.800 0.182 0.000 0.981 164 D HN 0.811 nan 8.370 nan 0.000 0.490 165 G N -0.817 107.963 108.800 -0.034 0.000 2.154 165 G HA2 -0.123 3.837 3.960 0.001 0.000 0.186 165 G HA3 -0.123 3.837 3.960 0.001 0.000 0.186 165 G C 0.608 175.555 174.900 0.079 0.000 1.000 165 G CA -0.371 44.748 45.100 0.032 0.000 0.664 165 G HN 0.574 nan 8.290 nan 0.000 0.513 166 G N 0.072 108.812 108.800 -0.100 0.000 2.415 166 G HA2 0.756 4.716 3.960 0.001 0.000 0.269 166 G HA3 0.756 4.716 3.960 0.001 0.000 0.269 166 G C -0.420 174.482 174.900 0.004 0.000 1.209 166 G CA 0.007 45.000 45.100 -0.179 0.000 0.835 166 G HN 1.526 nan 8.290 nan 0.000 0.534 167 Y N -0.878 119.515 120.300 0.154 0.000 2.581 167 Y HA 0.720 5.270 4.550 0.001 0.000 0.337 167 Y C 0.589 176.663 175.900 0.289 0.000 1.108 167 Y CA -0.874 57.405 58.100 0.299 0.000 1.033 167 Y CB 0.705 39.251 38.460 0.143 0.000 1.318 167 Y HN 0.738 nan 8.280 nan 0.000 0.459 168 A N 2.119 125.007 122.820 0.113 0.000 2.213 168 A HA 0.224 4.544 4.320 0.001 0.000 0.192 168 A C -0.367 176.807 177.584 -0.683 0.000 1.296 168 A CA 1.007 52.531 52.037 -0.854 0.000 0.703 168 A CB -0.683 17.585 19.000 -1.218 0.000 0.941 168 A HN 0.595 nan 8.150 nan 0.000 0.517 169 F N -0.407 119.610 119.950 0.112 0.000 2.444 169 F HA 0.526 5.054 4.527 0.001 0.000 0.342 169 F C 0.233 176.347 175.800 0.524 0.000 1.121 169 F CA -1.321 56.841 58.000 0.270 0.000 0.997 169 F CB 1.156 40.240 39.000 0.140 0.000 1.130 169 F HN 0.207 nan 8.300 nan 0.000 0.454 170 K N 2.592 123.417 120.400 0.708 0.000 2.569 170 K HA -0.073 4.247 4.320 0.001 0.000 0.280 170 K C -1.599 175.213 176.600 0.354 0.000 0.984 170 K CA 0.537 57.053 56.287 0.382 0.000 1.064 170 K CB -0.126 32.527 32.500 0.255 0.000 0.866 170 K HN 0.601 nan 8.250 nan 0.000 0.492 171 Y N 2.805 123.137 120.300 0.054 0.000 2.485 171 Y HA 0.389 4.939 4.550 0.001 0.000 0.345 171 Y C 0.077 175.917 175.900 -0.100 0.000 0.998 171 Y CA -0.271 57.777 58.100 -0.085 0.000 1.059 171 Y CB 1.558 39.931 38.460 -0.145 0.000 1.234 171 Y HN 0.903 nan 8.280 nan 0.000 0.461 172 E N 0.630 120.311 120.200 -0.864 0.000 3.468 172 E HA 0.155 4.505 4.350 0.001 0.000 0.226 172 E C -0.658 175.562 176.600 -0.634 0.000 1.232 172 E CA 0.018 56.087 56.400 -0.552 0.000 1.250 172 E CB 0.033 29.569 29.700 -0.272 0.000 2.946 172 E HN 0.437 nan 8.360 nan 0.000 0.682 173 N N 1.073 119.501 118.700 -0.454 0.000 2.652 173 N HA 0.425 5.166 4.740 0.001 0.000 0.259 173 N C 0.421 175.739 175.510 -0.321 0.000 1.240 173 N CA 0.645 53.513 53.050 -0.304 0.000 0.951 173 N CB 0.649 39.031 38.487 -0.174 0.000 1.281 173 N HN 0.642 nan 8.380 nan 0.000 0.507 174 G N -0.394 108.075 108.800 -0.552 0.000 2.176 174 G HA2 -0.304 3.656 3.960 0.001 0.000 0.253 174 G HA3 -0.304 3.656 3.960 0.001 0.000 0.253 174 G C 0.085 174.891 174.900 -0.157 0.000 0.979 174 G CA 0.027 44.994 45.100 -0.221 0.000 0.641 174 G HN 0.384 nan 8.290 nan 0.000 0.530 175 K N -0.929 119.245 120.400 -0.376 0.000 2.350 175 K HA 0.659 4.979 4.320 0.001 0.000 0.241 175 K C -1.215 175.270 176.600 -0.192 0.000 0.994 175 K CA -0.960 55.239 56.287 -0.147 0.000 0.839 175 K CB 1.581 34.037 32.500 -0.073 0.000 1.244 175 K HN 0.072 nan 8.250 nan 0.000 0.443 176 Y N 0.407 120.802 120.300 0.158 0.000 2.331 176 Y HA 0.102 4.652 4.550 0.001 0.000 0.338 176 Y C 0.015 175.972 175.900 0.096 0.000 0.992 176 Y CA -0.642 57.582 58.100 0.206 0.000 1.121 176 Y CB 1.241 39.835 38.460 0.223 0.000 1.184 176 Y HN 0.460 nan 8.280 nan 0.000 0.469 177 D N 5.129 125.689 120.400 0.266 0.000 2.483 177 D HA 0.073 4.714 4.640 0.001 0.000 0.220 177 D C 1.218 177.639 176.300 0.201 0.000 1.173 177 D CA -0.048 54.055 54.000 0.172 0.000 0.964 177 D CB 0.296 41.184 40.800 0.147 0.000 1.046 177 D HN 0.725 nan 8.370 nan 0.000 0.517 178 I N -0.076 120.526 120.570 0.054 0.000 2.953 178 I HA -0.177 3.994 4.170 0.001 0.000 0.271 178 I C 1.441 177.603 176.117 0.074 0.000 1.286 178 I CA 0.640 61.877 61.300 -0.104 0.000 1.449 178 I CB -0.050 37.740 38.000 -0.349 0.000 1.086 178 I HN -0.023 nan 8.210 nan 0.000 0.483 179 K N 0.781 121.243 120.400 0.104 0.000 2.211 179 K HA 0.029 4.350 4.320 0.001 0.000 0.201 179 K C 0.381 177.080 176.600 0.165 0.000 1.052 179 K CA 0.414 56.766 56.287 0.108 0.000 0.973 179 K CB -0.135 32.409 32.500 0.075 0.000 0.766 179 K HN 0.328 nan 8.250 nan 0.000 0.466 180 D N 1.844 122.376 120.400 0.220 0.000 2.422 180 D HA 0.079 4.720 4.640 0.001 0.000 0.227 180 D C -1.109 175.383 176.300 0.319 0.000 1.190 180 D CA -0.086 54.071 54.000 0.263 0.000 0.905 180 D CB 0.437 41.411 40.800 0.290 0.000 1.034 180 D HN -0.280 nan 8.370 nan 0.000 0.507 181 V N 2.928 122.953 119.914 0.185 0.000 2.347 181 V HA 0.495 4.615 4.120 0.001 0.000 0.280 181 V C 1.088 177.038 176.094 -0.240 0.000 1.021 181 V CA -0.922 61.398 62.300 0.034 0.000 0.847 181 V CB 1.734 33.619 31.823 0.103 0.000 0.990 181 V HN 0.546 nan 8.190 nan 0.000 0.444 182 G N 3.065 111.347 108.800 -0.863 0.000 3.444 182 G HA2 0.454 4.415 3.960 0.001 0.000 0.315 182 G HA3 0.454 4.415 3.960 0.001 0.000 0.315 182 G C 0.422 175.023 174.900 -0.498 0.000 1.079 182 G CA 0.252 44.598 45.100 -1.256 0.000 1.500 182 G HN 0.958 nan 8.290 nan 0.000 0.518 183 V N -1.215 118.607 119.914 -0.153 0.000 3.392 183 V HA 0.322 4.442 4.120 0.001 0.000 0.285 183 V C 0.520 176.634 176.094 0.033 0.000 1.582 183 V CA 0.547 62.874 62.300 0.046 0.000 1.034 183 V CB 0.968 32.885 31.823 0.157 0.000 0.846 183 V HN 0.299 nan 8.190 nan 0.000 0.431 184 D N 2.145 122.548 120.400 0.005 0.000 2.538 184 D HA 0.197 4.837 4.640 0.001 0.000 0.231 184 D C 0.545 176.862 176.300 0.028 0.000 1.229 184 D CA 0.037 54.053 54.000 0.027 0.000 0.828 184 D CB 0.086 40.908 40.800 0.036 0.000 1.035 184 D HN 0.768 nan 8.370 nan 0.000 0.495 185 N N -0.524 118.188 118.700 0.021 0.000 2.418 185 N HA 0.343 5.083 4.740 0.001 0.000 0.283 185 N C 1.292 176.828 175.510 0.044 0.000 1.267 185 N CA -0.044 53.035 53.050 0.047 0.000 0.975 185 N CB 0.143 38.681 38.487 0.085 0.000 1.167 185 N HN -0.131 nan 8.380 nan 0.000 0.581 186 A N -0.628 122.223 122.820 0.051 0.000 1.873 186 A HA 0.055 4.375 4.320 0.001 0.000 0.215 186 A C 2.061 179.673 177.584 0.046 0.000 1.186 186 A CA 1.858 53.922 52.037 0.045 0.000 0.616 186 A CB -1.763 17.262 19.000 0.041 0.000 0.823 186 A HN 0.782 nan 8.150 nan 0.000 0.442 187 G N -0.542 108.284 108.800 0.044 0.000 2.442 187 G HA2 -0.018 3.943 3.960 0.001 0.000 0.219 187 G HA3 -0.018 3.943 3.960 0.001 0.000 0.219 187 G C 1.697 176.592 174.900 -0.007 0.000 1.141 187 G CA 1.625 46.747 45.100 0.036 0.000 0.763 187 G HN 0.786 nan 8.290 nan 0.000 0.554 188 A N 1.038 123.842 122.820 -0.026 0.000 1.841 188 A HA 0.041 4.361 4.320 0.001 0.000 0.214 188 A C 2.294 179.855 177.584 -0.038 0.000 1.195 188 A CA 1.899 53.894 52.037 -0.070 0.000 0.611 188 A CB -0.434 18.547 19.000 -0.031 0.000 0.835 188 A HN 0.336 nan 8.150 nan 0.000 0.443 189 K N -0.041 120.363 120.400 0.007 0.000 2.059 189 K HA -0.202 4.119 4.320 0.001 0.000 0.212 189 K C 2.301 178.921 176.600 0.033 0.000 1.050 189 K CA 1.306 57.608 56.287 0.025 0.000 0.927 189 K CB -0.508 32.015 32.500 0.040 0.000 0.714 189 K HN 0.460 nan 8.250 nan 0.000 0.447 190 A N 1.459 124.317 122.820 0.063 0.000 1.852 190 A HA -0.199 4.121 4.320 0.001 0.000 0.217 190 A C 2.525 180.142 177.584 0.056 0.000 1.215 190 A CA 2.356 54.486 52.037 0.155 0.000 0.641 190 A CB -1.687 17.476 19.000 0.271 0.000 0.838 190 A HN 0.460 nan 8.150 nan 0.000 0.450 191 G N -0.841 107.826 108.800 -0.222 0.000 2.469 191 G HA2 -0.168 3.793 3.960 0.001 0.000 0.220 191 G HA3 -0.168 3.793 3.960 0.001 0.000 0.220 191 G C 1.481 176.156 174.900 -0.375 0.000 1.136 191 G CA 1.403 46.050 45.100 -0.755 0.000 0.759 191 G HN 0.508 nan 8.290 nan 0.000 0.562 192 L N 0.931 122.051 121.223 -0.171 0.000 2.023 192 L HA 0.040 4.380 4.340 0.001 0.000 0.205 192 L C 2.946 179.808 176.870 -0.013 0.000 1.073 192 L CA 2.588 57.385 54.840 -0.072 0.000 0.745 192 L CB -1.128 40.920 42.059 -0.017 0.000 0.900 192 L HN 0.186 nan 8.230 nan 0.000 0.435 193 T N -0.193 114.380 114.554 0.030 0.000 2.737 193 T HA -0.253 4.097 4.350 0.001 0.000 0.269 193 T C 1.648 176.424 174.700 0.126 0.000 1.040 193 T CA 1.960 64.108 62.100 0.080 0.000 1.142 193 T CB -0.626 68.308 68.868 0.110 0.000 0.861 193 T HN 0.349 nan 8.240 nan 0.000 0.456 194 F N 1.777 121.704 119.950 -0.040 0.000 2.075 194 F HA 0.000 4.528 4.527 0.001 0.000 0.297 194 F C 2.047 177.844 175.800 -0.005 0.000 1.113 194 F CA 0.644 58.640 58.000 -0.007 0.000 1.218 194 F CB -0.895 38.044 39.000 -0.102 0.000 0.984 194 F HN 0.037 nan 8.300 nan 0.000 0.472 195 L N 0.143 121.299 121.223 -0.112 0.000 2.013 195 L HA -0.203 4.137 4.340 0.001 0.000 0.212 195 L C 2.294 179.121 176.870 -0.073 0.000 1.073 195 L CA 1.826 56.597 54.840 -0.115 0.000 0.753 195 L CB -1.180 40.865 42.059 -0.023 0.000 0.890 195 L HN 0.092 nan 8.230 nan 0.000 0.432 196 V N 0.271 120.167 119.914 -0.030 0.000 2.220 196 V HA -0.391 3.729 4.120 0.001 0.000 0.250 196 V C 2.367 178.452 176.094 -0.015 0.000 1.056 196 V CA 2.305 64.602 62.300 -0.005 0.000 1.016 196 V CB -0.926 30.908 31.823 0.017 0.000 0.639 196 V HN 0.517 nan 8.190 nan 0.000 0.446 197 D N -0.063 120.325 120.400 -0.018 0.000 2.149 197 D HA -0.158 4.482 4.640 0.001 0.000 0.198 197 D C 2.152 178.441 176.300 -0.019 0.000 0.990 197 D CA 1.226 55.223 54.000 -0.004 0.000 0.839 197 D CB -0.322 40.502 40.800 0.040 0.000 0.948 197 D HN 0.369 nan 8.370 nan 0.000 0.460 198 L N 0.567 121.705 121.223 -0.142 0.000 2.189 198 L HA -0.189 4.151 4.340 0.001 0.000 0.214 198 L C 2.432 179.359 176.870 0.094 0.000 1.097 198 L CA 0.797 55.603 54.840 -0.057 0.000 0.764 198 L CB -0.390 41.552 42.059 -0.194 0.000 0.900 198 L HN 0.078 nan 8.230 nan 0.000 0.436 199 I N -0.691 119.895 120.570 0.027 0.000 2.296 199 I HA -0.203 3.967 4.170 0.001 0.000 0.242 199 I C 2.481 178.598 176.117 0.001 0.000 1.087 199 I CA 0.831 62.144 61.300 0.021 0.000 1.393 199 I CB -0.346 37.658 38.000 0.005 0.000 1.093 199 I HN 0.091 nan 8.210 nan 0.000 0.421 200 K N 1.122 121.524 120.400 0.003 0.000 2.107 200 K HA -0.214 4.107 4.320 0.001 0.000 0.211 200 K C 0.786 177.368 176.600 -0.030 0.000 1.049 200 K CA 1.817 58.101 56.287 -0.005 0.000 0.927 200 K CB -0.415 32.092 32.500 0.012 0.000 0.714 200 K HN 0.281 nan 8.250 nan 0.000 0.452 201 N N 1.326 120.006 118.700 -0.033 0.000 2.410 201 N HA 0.032 4.772 4.740 0.001 0.000 0.231 201 N C -1.037 174.222 175.510 -0.418 0.000 1.172 201 N CA 0.191 53.150 53.050 -0.152 0.000 0.849 201 N CB 0.151 38.630 38.487 -0.015 0.000 1.116 201 N HN 0.059 nan 8.380 nan 0.000 0.485 202 K N 0.171 120.443 120.400 -0.213 0.000 3.602 202 K HA -0.263 4.058 4.320 0.001 0.000 0.274 202 K C -0.138 176.319 176.600 -0.239 0.000 0.864 202 K CA 0.426 56.604 56.287 -0.181 0.000 0.682 202 K CB -0.853 31.560 32.500 -0.144 0.000 1.576 202 K HN 0.563 nan 8.250 nan 0.000 0.447 203 H N -0.970 118.103 119.070 0.005 0.000 2.557 203 H HA 0.187 4.743 4.556 0.001 0.000 0.281 203 H C 0.936 176.279 175.328 0.025 0.000 0.990 203 H CA 1.217 57.275 56.048 0.016 0.000 1.278 203 H CB 0.445 30.213 29.762 0.011 0.000 1.451 203 H HN 0.542 nan 8.280 nan 0.000 0.516 204 M N 0.302 119.976 119.600 0.124 0.000 2.426 204 M HA 0.282 4.763 4.480 0.001 0.000 0.289 204 M C -1.795 174.520 176.300 0.024 0.000 1.168 204 M CA -0.854 54.489 55.300 0.072 0.000 0.933 204 M CB 2.628 35.288 32.600 0.100 0.000 1.750 204 M HN 0.036 nan 8.290 nan 0.000 0.494 205 N N 1.746 120.443 118.700 -0.005 0.000 2.487 205 N HA 0.623 5.363 4.740 0.001 0.000 0.292 205 N C 0.694 176.178 175.510 -0.043 0.000 1.108 205 N CA -0.464 52.573 53.050 -0.021 0.000 0.956 205 N CB 2.022 40.496 38.487 -0.021 0.000 1.176 205 N HN 0.844 nan 8.380 nan 0.000 0.484 206 A N 1.068 123.867 122.820 -0.036 0.000 2.139 206 A HA -0.222 4.098 4.320 0.001 0.000 0.221 206 A C 1.020 178.569 177.584 -0.058 0.000 1.159 206 A CA 1.574 53.585 52.037 -0.044 0.000 0.662 206 A CB -0.591 18.394 19.000 -0.025 0.000 0.796 206 A HN 0.907 nan 8.150 nan 0.000 0.463 207 D N -1.585 118.783 120.400 -0.054 0.000 2.368 207 D HA 0.081 4.721 4.640 0.001 0.000 0.218 207 D C 0.289 176.544 176.300 -0.074 0.000 1.112 207 D CA 0.166 54.132 54.000 -0.056 0.000 0.834 207 D CB -1.061 39.717 40.800 -0.036 0.000 0.953 207 D HN 0.119 nan 8.370 nan 0.000 0.505 208 T N 1.892 116.383 114.554 -0.105 0.000 2.855 208 T HA 0.271 4.622 4.350 0.001 0.000 0.322 208 T C 0.069 174.676 174.700 -0.154 0.000 1.088 208 T CA 0.236 62.258 62.100 -0.130 0.000 1.104 208 T CB 0.713 69.468 68.868 -0.188 0.000 0.996 208 T HN 0.457 nan 8.240 nan 0.000 0.549 209 D N -0.301 120.017 120.400 -0.137 0.000 2.665 209 D HA 0.051 4.691 4.640 0.001 0.000 0.287 209 D C 0.568 176.810 176.300 -0.096 0.000 1.266 209 D CA -0.761 53.167 54.000 -0.120 0.000 0.830 209 D CB 0.445 41.215 40.800 -0.049 0.000 1.356 209 D HN 0.380 nan 8.370 nan 0.000 0.437 210 Y N 1.129 121.320 120.300 -0.182 0.000 2.040 210 Y HA -0.290 4.260 4.550 0.001 0.000 0.275 210 Y C 2.761 178.640 175.900 -0.036 0.000 1.171 210 Y CA 3.427 61.452 58.100 -0.126 0.000 1.123 210 Y CB -0.520 37.902 38.460 -0.064 0.000 0.963 210 Y HN 0.486 nan 8.280 nan 0.000 0.493 211 S N -0.199 115.634 115.700 0.221 0.000 2.359 211 S HA -0.248 4.222 4.470 0.001 0.000 0.222 211 S C 1.962 176.582 174.600 0.035 0.000 1.038 211 S CA 1.998 60.285 58.200 0.146 0.000 1.051 211 S CB -0.801 62.467 63.200 0.113 0.000 0.944 211 S HN 0.390 nan 8.310 nan 0.000 0.433 212 I N 2.486 123.060 120.570 0.006 0.000 2.069 212 I HA -0.173 3.997 4.170 0.001 0.000 0.237 212 I C 2.884 178.986 176.117 -0.025 0.000 1.053 212 I CA 1.723 63.016 61.300 -0.012 0.000 1.311 212 I CB -1.308 36.675 38.000 -0.028 0.000 1.030 212 I HN 0.430 nan 8.210 nan 0.000 0.398 213 A N -0.603 122.177 122.820 -0.066 0.000 1.940 213 A HA -0.306 4.015 4.320 0.001 0.000 0.219 213 A C 2.377 179.934 177.584 -0.045 0.000 1.176 213 A CA 2.129 54.131 52.037 -0.059 0.000 0.631 213 A CB -0.867 18.063 19.000 -0.117 0.000 0.814 213 A HN 0.585 nan 8.150 nan 0.000 0.446 214 E N -0.192 119.928 120.200 -0.134 0.000 2.051 214 E HA -0.134 4.216 4.350 0.001 0.000 0.192 214 E C 2.149 178.770 176.600 0.035 0.000 0.991 214 E CA 1.149 57.487 56.400 -0.104 0.000 0.799 214 E CB -0.277 29.308 29.700 -0.191 0.000 0.748 214 E HN 0.540 nan 8.360 nan 0.000 0.449 215 A N 1.419 124.256 122.820 0.028 0.000 1.855 215 A HA -0.058 4.263 4.320 0.001 0.000 0.215 215 A C 2.508 180.120 177.584 0.047 0.000 1.191 215 A CA 1.866 53.926 52.037 0.038 0.000 0.613 215 A CB -1.088 17.929 19.000 0.028 0.000 0.829 215 A HN 0.431 nan 8.150 nan 0.000 0.442 216 A N -1.380 121.470 122.820 0.049 0.000 1.971 216 A HA -0.227 4.094 4.320 0.001 0.000 0.222 216 A C 2.055 179.695 177.584 0.094 0.000 1.182 216 A CA 2.139 54.212 52.037 0.059 0.000 0.649 216 A CB -0.732 18.305 19.000 0.063 0.000 0.818 216 A HN 0.773 nan 8.150 nan 0.000 0.458 217 F N 0.375 120.309 119.950 -0.026 0.000 2.179 217 F HA 0.024 4.552 4.527 0.001 0.000 0.292 217 F C 1.967 177.746 175.800 -0.035 0.000 1.089 217 F CA 1.569 59.555 58.000 -0.024 0.000 1.295 217 F CB -0.384 38.597 39.000 -0.031 0.000 1.041 217 F HN 0.277 nan 8.300 nan 0.000 0.487 218 N N 0.018 118.741 118.700 0.038 0.000 2.381 218 N HA -0.125 4.616 4.740 0.001 0.000 0.182 218 N C 0.795 176.242 175.510 -0.105 0.000 1.025 218 N CA 0.643 53.656 53.050 -0.062 0.000 0.888 218 N CB -0.090 38.411 38.487 0.024 0.000 0.965 218 N HN 0.285 nan 8.380 nan 0.000 0.438 219 K N 0.113 120.468 120.400 -0.076 0.000 2.446 219 K HA 0.133 4.453 4.320 0.001 0.000 0.203 219 K C 0.860 177.406 176.600 -0.090 0.000 1.027 219 K CA 0.023 56.271 56.287 -0.064 0.000 1.166 219 K CB 0.723 33.207 32.500 -0.027 0.000 0.869 219 K HN 0.159 nan 8.250 nan 0.000 0.504 220 G N 2.069 110.770 108.800 -0.165 0.000 2.228 220 G HA2 -0.406 3.554 3.960 0.001 0.000 0.270 220 G HA3 -0.406 3.554 3.960 0.001 0.000 0.270 220 G C 0.814 175.654 174.900 -0.101 0.000 0.976 220 G CA 1.032 46.029 45.100 -0.172 0.000 0.636 220 G HN 0.573 nan 8.290 nan 0.000 0.542 221 E N -0.081 120.086 120.200 -0.056 0.000 2.265 221 E HA 0.005 4.355 4.350 0.001 0.000 0.196 221 E C 0.989 177.598 176.600 0.015 0.000 0.996 221 E CA 1.460 57.852 56.400 -0.013 0.000 0.832 221 E CB 0.020 29.721 29.700 0.003 0.000 0.756 221 E HN 0.427 nan 8.360 nan 0.000 0.491 222 T N -1.788 112.784 114.554 0.030 0.000 2.893 222 T HA 0.534 4.885 4.350 0.001 0.000 0.293 222 T C 0.242 175.021 174.700 0.132 0.000 1.027 222 T CA -0.087 62.077 62.100 0.107 0.000 0.988 222 T CB 1.676 70.654 68.868 0.183 0.000 1.043 222 T HN 0.067 nan 8.240 nan 0.000 0.461 223 A N 4.207 127.120 122.820 0.155 0.000 2.066 223 A HA 0.370 4.691 4.320 0.001 0.000 0.218 223 A C 0.836 178.667 177.584 0.413 0.000 1.157 223 A CA 0.913 53.061 52.037 0.185 0.000 0.670 223 A CB -0.548 18.528 19.000 0.126 0.000 0.804 223 A HN 0.851 nan 8.150 nan 0.000 0.453 224 M N -3.947 115.927 119.600 0.457 0.000 2.605 224 M HA 0.529 5.010 4.480 0.001 0.000 0.281 224 M C -0.817 175.518 176.300 0.058 0.000 1.166 224 M CA -0.505 55.010 55.300 0.358 0.000 0.875 224 M CB 1.422 34.135 32.600 0.187 0.000 1.732 224 M HN -0.102 nan 8.290 nan 0.000 0.504 225 T N 0.722 115.078 114.554 -0.330 0.000 2.864 225 T HA 0.845 5.196 4.350 0.001 0.000 0.289 225 T C -1.691 172.921 174.700 -0.147 0.000 1.082 225 T CA -0.721 61.245 62.100 -0.224 0.000 1.009 225 T CB 1.717 70.327 68.868 -0.431 0.000 1.234 225 T HN 0.660 nan 8.240 nan 0.000 0.526 226 I N 3.482 124.073 120.570 0.036 0.000 2.411 226 I HA 0.505 4.676 4.170 0.001 0.000 0.284 226 I C -0.013 176.267 176.117 0.271 0.000 1.012 226 I CA -0.669 60.685 61.300 0.090 0.000 1.119 226 I CB 1.277 39.302 38.000 0.042 0.000 1.261 226 I HN 0.507 nan 8.210 nan 0.000 0.448 227 N N 3.179 121.958 118.700 0.131 0.000 3.308 227 N HA 0.551 5.291 4.740 0.001 0.000 0.276 227 N C -1.158 174.240 175.510 -0.185 0.000 1.533 227 N CA -0.377 52.759 53.050 0.144 0.000 0.878 227 N CB 2.603 41.144 38.487 0.091 0.000 1.566 227 N HN 0.628 nan 8.380 nan 0.000 0.546 228 G N 0.033 108.383 108.800 -0.750 0.000 2.685 228 G HA2 0.513 4.474 3.960 0.001 0.000 0.298 228 G HA3 0.513 4.474 3.960 0.001 0.000 0.298 228 G C -2.024 171.739 174.900 -1.896 0.000 1.277 228 G CA -1.191 43.094 45.100 -1.359 0.000 0.986 228 G HN 0.280 nan 8.290 nan 0.000 0.487 229 P HA -0.235 nan 4.420 nan 0.000 0.222 229 P C 1.476 178.007 177.300 -1.281 0.000 1.157 229 P CA 2.606 64.377 63.100 -2.216 0.000 0.905 229 P CB -0.068 30.903 31.700 -1.215 0.000 0.792 230 W N -0.704 120.320 121.300 -0.460 0.000 2.387 230 W HA 0.019 4.679 4.660 0.001 0.000 0.272 230 W C 1.900 178.361 176.519 -0.096 0.000 1.224 230 W CA 1.033 58.252 57.345 -0.211 0.000 1.210 230 W CB -1.869 27.516 29.460 -0.125 0.000 1.125 230 W HN -0.109 nan 8.180 nan 0.000 0.572 231 A N -0.354 122.218 122.820 -0.414 0.000 2.178 231 A HA 0.080 4.400 4.320 0.001 0.000 0.211 231 A C 1.502 179.117 177.584 0.052 0.000 1.157 231 A CA 0.620 52.637 52.037 -0.033 0.000 0.780 231 A CB -1.112 17.844 19.000 -0.073 0.000 0.828 231 A HN 0.382 nan 8.150 nan 0.000 0.476 232 W N 0.610 121.839 121.300 -0.119 0.000 2.402 232 W HA -0.040 4.621 4.660 0.001 0.000 0.286 232 W C 2.379 178.864 176.519 -0.057 0.000 1.221 232 W CA 0.544 57.828 57.345 -0.103 0.000 1.257 232 W CB -1.478 27.978 29.460 -0.006 0.000 1.120 232 W HN 0.315 nan 8.180 nan 0.000 0.551 233 S N 0.705 116.519 115.700 0.190 0.000 2.359 233 S HA -0.210 4.260 4.470 0.001 0.000 0.223 233 S C 1.734 176.384 174.600 0.083 0.000 1.039 233 S CA 1.705 59.980 58.200 0.125 0.000 1.042 233 S CB -0.470 62.780 63.200 0.083 0.000 0.915 233 S HN 0.315 nan 8.310 nan 0.000 0.439 234 N N 1.475 120.222 118.700 0.077 0.000 2.084 234 N HA -0.035 4.705 4.740 0.001 0.000 0.190 234 N C 1.797 177.316 175.510 0.015 0.000 1.030 234 N CA 1.292 54.376 53.050 0.056 0.000 0.849 234 N CB -0.525 38.013 38.487 0.084 0.000 1.012 234 N HN 0.405 nan 8.380 nan 0.000 0.423 235 I N 1.192 121.740 120.570 -0.037 0.000 2.423 235 I HA -0.223 3.948 4.170 0.001 0.000 0.254 235 I C 1.590 177.624 176.117 -0.139 0.000 1.151 235 I CA 1.090 62.286 61.300 -0.173 0.000 1.421 235 I CB -0.326 37.365 38.000 -0.514 0.000 1.079 235 I HN -0.030 nan 8.210 nan 0.000 0.431 236 D N 0.767 121.152 120.400 -0.026 0.000 2.084 236 D HA -0.163 4.478 4.640 0.001 0.000 0.194 236 D C 2.329 178.667 176.300 0.063 0.000 0.990 236 D CA 2.194 56.246 54.000 0.087 0.000 0.826 236 D CB -0.098 40.778 40.800 0.125 0.000 0.971 236 D HN 0.363 nan 8.370 nan 0.000 0.453 237 T N -2.522 112.057 114.554 0.042 0.000 3.023 237 T HA -0.067 4.283 4.350 0.001 0.000 0.266 237 T C 1.830 176.541 174.700 0.018 0.000 1.093 237 T CA 0.969 63.089 62.100 0.032 0.000 1.129 237 T CB -0.237 68.649 68.868 0.030 0.000 0.899 237 T HN -0.033 nan 8.240 nan 0.000 0.491 238 S N 0.669 116.373 115.700 0.007 0.000 2.603 238 S HA 0.056 4.526 4.470 0.001 0.000 0.229 238 S C 0.801 175.394 174.600 -0.011 0.000 0.972 238 S CA -0.012 58.182 58.200 -0.010 0.000 0.935 238 S CB -0.968 62.217 63.200 -0.027 0.000 0.769 238 S HN 0.409 nan 8.310 nan 0.000 0.536 239 K N 1.291 121.699 120.400 0.015 0.000 4.226 239 K HA -0.133 4.187 4.320 0.001 0.000 0.274 239 K C -1.005 175.608 176.600 0.022 0.000 0.782 239 K CA 0.400 56.707 56.287 0.033 0.000 0.692 239 K CB -1.938 30.573 32.500 0.019 0.000 1.843 239 K HN 0.257 nan 8.250 nan 0.000 0.420 240 V N 2.052 121.995 119.914 0.049 0.000 2.732 240 V HA 0.280 4.400 4.120 0.001 0.000 0.310 240 V C 0.603 176.767 176.094 0.116 0.000 1.053 240 V CA -1.008 61.303 62.300 0.017 0.000 0.957 240 V CB 1.895 33.665 31.823 -0.088 0.000 1.018 240 V HN 0.485 nan 8.190 nan 0.000 0.452 241 N N 2.769 121.474 118.700 0.009 0.000 2.719 241 N HA 0.211 4.952 4.740 0.001 0.000 0.243 241 N C -1.141 174.320 175.510 -0.082 0.000 1.104 241 N CA -0.077 52.941 53.050 -0.053 0.000 0.981 241 N CB 0.199 38.635 38.487 -0.085 0.000 1.290 241 N HN 0.661 nan 8.380 nan 0.000 0.513 242 Y N -0.283 119.896 120.300 -0.201 0.000 2.567 242 Y HA 0.865 5.415 4.550 0.001 0.000 0.333 242 Y C 0.161 175.827 175.900 -0.389 0.000 1.106 242 Y CA -1.529 56.413 58.100 -0.263 0.000 1.157 242 Y CB 0.794 39.231 38.460 -0.037 0.000 1.277 242 Y HN 0.148 nan 8.280 nan 0.000 0.490 243 G N 0.397 108.795 108.800 -0.669 0.000 2.620 243 G HA2 0.554 4.515 3.960 0.001 0.000 0.301 243 G HA3 0.554 4.515 3.960 0.001 0.000 0.301 243 G C -1.693 173.088 174.900 -0.199 0.000 1.347 243 G CA -0.861 43.875 45.100 -0.607 0.000 0.971 243 G HN 1.179 nan 8.290 nan 0.000 0.488 244 V N -0.605 119.232 119.914 -0.127 0.000 2.398 244 V HA 0.923 5.043 4.120 0.001 0.000 0.286 244 V C 0.032 176.169 176.094 0.071 0.000 1.026 244 V CA -0.326 61.970 62.300 -0.007 0.000 0.868 244 V CB 0.858 32.553 31.823 -0.214 0.000 0.982 244 V HN 0.950 nan 8.190 nan 0.000 0.443 245 T N 2.313 116.938 114.554 0.119 0.000 2.648 245 T HA 0.500 4.850 4.350 0.001 0.000 0.304 245 T C -0.625 174.086 174.700 0.018 0.000 1.312 245 T CA -0.239 61.895 62.100 0.058 0.000 1.023 245 T CB 1.752 70.648 68.868 0.047 0.000 1.612 245 T HN 0.727 nan 8.240 nan 0.000 0.487 246 V N 2.676 122.582 119.914 -0.013 0.000 2.720 246 V HA 0.124 4.245 4.120 0.001 0.000 0.307 246 V C 0.178 176.251 176.094 -0.035 0.000 1.071 246 V CA -0.045 62.244 62.300 -0.018 0.000 1.199 246 V CB 0.140 31.946 31.823 -0.029 0.000 0.900 246 V HN 0.568 nan 8.190 nan 0.000 0.494 247 L N 8.143 129.365 121.223 -0.001 0.000 2.367 247 L HA 0.326 4.666 4.340 0.001 0.000 0.275 247 L C -1.949 174.941 176.870 0.033 0.000 1.129 247 L CA -1.470 53.380 54.840 0.015 0.000 0.839 247 L CB 0.040 42.154 42.059 0.092 0.000 1.133 247 L HN 0.467 nan 8.230 nan 0.000 0.453 248 P HA 0.011 nan 4.420 nan 0.000 0.266 248 P C -0.464 176.995 177.300 0.265 0.000 1.186 248 P CA 0.017 63.059 63.100 -0.096 0.000 0.767 248 P CB 0.212 31.537 31.700 -0.624 0.000 0.820 249 T N 0.088 114.770 114.554 0.213 0.000 2.922 249 T HA 0.567 4.917 4.350 0.001 0.000 0.285 249 T C -0.745 174.165 174.700 0.350 0.000 1.005 249 T CA -0.515 61.727 62.100 0.236 0.000 1.061 249 T CB 0.379 69.293 68.868 0.078 0.000 1.007 249 T HN 0.158 nan 8.240 nan 0.000 0.502 250 F N 1.834 121.806 119.950 0.037 0.000 2.508 250 F HA 0.524 5.052 4.527 0.001 0.000 0.325 250 F C 1.015 176.733 175.800 -0.138 0.000 1.090 250 F CA -1.288 56.643 58.000 -0.115 0.000 0.945 250 F CB 1.510 40.309 39.000 -0.335 0.000 1.156 250 F HN 0.918 nan 8.300 nan 0.000 0.463 251 K N 3.670 123.474 120.400 -0.994 0.000 3.013 251 K HA -0.269 4.052 4.320 0.001 0.000 0.275 251 K C 0.924 177.324 176.600 -0.333 0.000 1.086 251 K CA 1.165 57.006 56.287 -0.744 0.000 0.814 251 K CB -1.401 30.603 32.500 -0.827 0.000 1.212 251 K HN 1.387 nan 8.250 nan 0.000 0.468 252 G N -1.186 107.484 108.800 -0.215 0.000 2.279 252 G HA2 -0.260 3.700 3.960 0.001 0.000 0.223 252 G HA3 -0.260 3.700 3.960 0.001 0.000 0.223 252 G C -0.160 174.701 174.900 -0.065 0.000 1.015 252 G CA 0.231 45.261 45.100 -0.116 0.000 0.621 252 G HN 0.238 nan 8.290 nan 0.000 0.506 253 Q N 1.443 121.207 119.800 -0.059 0.000 2.306 253 Q HA 0.482 4.823 4.340 0.001 0.000 0.241 253 Q C -2.327 173.683 176.000 0.016 0.000 0.948 253 Q CA -1.543 54.246 55.803 -0.023 0.000 0.886 253 Q CB 1.139 29.861 28.738 -0.025 0.000 1.227 253 Q HN 0.289 nan 8.270 nan 0.000 0.457 254 P HA 0.111 nan 4.420 nan 0.000 0.274 254 P C -0.670 176.645 177.300 0.025 0.000 1.246 254 P CA -0.252 62.867 63.100 0.031 0.000 0.795 254 P CB 0.617 32.323 31.700 0.011 0.000 1.006 255 S N 0.843 116.575 115.700 0.054 0.000 2.505 255 S HA 0.152 4.622 4.470 0.001 0.000 0.276 255 S C 0.134 174.716 174.600 -0.031 0.000 1.274 255 S CA -0.358 57.847 58.200 0.010 0.000 1.053 255 S CB -0.256 63.007 63.200 0.105 0.000 0.919 255 S HN 0.223 nan 8.310 nan 0.000 0.490 256 K N 4.504 124.840 120.400 -0.107 0.000 2.229 256 K HA 0.207 4.528 4.320 0.001 0.000 0.247 256 K C -2.476 174.083 176.600 -0.067 0.000 1.117 256 K CA -1.682 54.548 56.287 -0.095 0.000 1.036 256 K CB 0.279 32.689 32.500 -0.149 0.000 1.654 256 K HN 0.403 nan 8.250 nan 0.000 0.405 257 P HA -0.012 nan 4.420 nan 0.000 0.276 257 P C -0.444 177.024 177.300 0.280 0.000 1.253 257 P CA -0.288 62.880 63.100 0.113 0.000 0.766 257 P CB 0.415 32.141 31.700 0.042 0.000 0.845 258 F N 3.184 123.419 119.950 0.475 0.000 2.608 258 F HA -0.014 4.514 4.527 0.001 0.000 0.380 258 F C 0.873 176.937 175.800 0.440 0.000 1.083 258 F CA 0.297 58.586 58.000 0.482 0.000 1.266 258 F CB 0.248 39.594 39.000 0.577 0.000 1.076 258 F HN 0.081 nan 8.300 nan 0.000 0.574 259 V N 3.873 124.163 119.914 0.627 0.000 2.427 259 V HA 0.664 4.785 4.120 0.001 0.000 0.286 259 V C 0.452 176.800 176.094 0.424 0.000 1.034 259 V CA -0.637 61.929 62.300 0.444 0.000 0.893 259 V CB 1.250 33.263 31.823 0.318 0.000 0.982 259 V HN 0.878 nan 8.190 nan 0.000 0.452 260 G N 2.955 111.959 108.800 0.339 0.000 2.452 260 G HA2 0.591 4.551 3.960 0.001 0.000 0.324 260 G HA3 0.591 4.551 3.960 0.001 0.000 0.324 260 G C -1.150 173.835 174.900 0.141 0.000 1.214 260 G CA -0.506 44.766 45.100 0.285 0.000 0.947 260 G HN 0.527 nan 8.290 nan 0.000 0.478 261 V N 3.309 123.271 119.914 0.081 0.000 2.304 261 V HA 0.174 4.294 4.120 0.001 0.000 0.269 261 V C 0.283 176.328 176.094 -0.082 0.000 1.036 261 V CA -0.722 61.509 62.300 -0.114 0.000 0.840 261 V CB 0.920 32.522 31.823 -0.367 0.000 1.036 261 V HN 0.703 nan 8.190 nan 0.000 0.466 262 L N 6.278 127.468 121.223 -0.056 0.000 2.654 262 L HA 0.215 4.556 4.340 0.001 0.000 0.271 262 L C 0.401 177.233 176.870 -0.063 0.000 1.169 262 L CA 1.301 56.120 54.840 -0.036 0.000 0.947 262 L CB 0.009 42.086 42.059 0.031 0.000 1.232 262 L HN 0.694 nan 8.230 nan 0.000 0.486 263 S N 3.607 119.209 115.700 -0.163 0.000 2.638 263 S HA 0.890 5.360 4.470 0.001 0.000 0.302 263 S C -0.505 173.921 174.600 -0.289 0.000 1.096 263 S CA -0.378 57.648 58.200 -0.291 0.000 0.953 263 S CB 1.839 64.686 63.200 -0.588 0.000 1.107 263 S HN 0.885 nan 8.310 nan 0.000 0.503 264 A N 1.252 123.879 122.820 -0.322 0.000 2.293 264 A HA 0.721 5.042 4.320 0.001 0.000 0.312 264 A C 0.275 177.858 177.584 -0.002 0.000 1.309 264 A CA -0.616 51.104 52.037 -0.529 0.000 0.839 264 A CB 0.028 18.509 19.000 -0.866 0.000 1.155 264 A HN 0.894 nan 8.150 nan 0.000 0.501 265 G N 1.522 110.477 108.800 0.258 0.000 2.367 265 G HA2 0.553 4.513 3.960 0.001 0.000 0.314 265 G HA3 0.553 4.513 3.960 0.001 0.000 0.314 265 G C -0.381 174.575 174.900 0.094 0.000 1.130 265 G CA -0.564 44.733 45.100 0.327 0.000 0.864 265 G HN 0.682 nan 8.290 nan 0.000 0.486 266 I N 2.063 122.707 120.570 0.123 0.000 2.331 266 I HA 0.086 4.257 4.170 0.001 0.000 0.292 266 I C 0.339 176.503 176.117 0.078 0.000 0.998 266 I CA -0.926 60.428 61.300 0.089 0.000 1.267 266 I CB 1.285 39.356 38.000 0.118 0.000 1.386 266 I HN 0.376 nan 8.210 nan 0.000 0.476 267 N N 4.616 123.356 118.700 0.067 0.000 2.357 267 N HA -0.030 4.710 4.740 0.001 0.000 0.257 267 N C 0.848 176.383 175.510 0.042 0.000 1.250 267 N CA 0.400 53.504 53.050 0.091 0.000 0.862 267 N CB 1.407 39.913 38.487 0.033 0.000 1.066 267 N HN 0.801 nan 8.380 nan 0.000 0.468 268 A N 4.371 127.211 122.820 0.033 0.000 1.972 268 A HA -0.083 4.237 4.320 0.001 0.000 0.219 268 A C 2.123 179.698 177.584 -0.015 0.000 1.169 268 A CA 1.851 53.895 52.037 0.011 0.000 0.635 268 A CB -0.710 18.292 19.000 0.002 0.000 0.810 268 A HN 0.804 nan 8.150 nan 0.000 0.446 269 A N -0.377 122.414 122.820 -0.048 0.000 1.873 269 A HA 0.077 4.398 4.320 0.001 0.000 0.215 269 A C 1.714 179.274 177.584 -0.040 0.000 1.186 269 A CA 1.164 53.165 52.037 -0.060 0.000 0.616 269 A CB -1.149 17.788 19.000 -0.104 0.000 0.823 269 A HN 0.806 nan 8.150 nan 0.000 0.442 270 S N 0.492 116.170 115.700 -0.036 0.000 2.691 270 S HA 0.010 4.481 4.470 0.001 0.000 0.320 270 S C -1.259 173.338 174.600 -0.005 0.000 1.241 270 S CA 0.292 58.480 58.200 -0.021 0.000 1.028 270 S CB 0.521 63.718 63.200 -0.006 0.000 0.726 270 S HN 0.394 nan 8.310 nan 0.000 0.488 271 P HA 0.252 nan 4.420 nan 0.000 0.282 271 P C -0.278 177.032 177.300 0.016 0.000 1.373 271 P CA -0.156 62.947 63.100 0.005 0.000 1.001 271 P CB 0.212 31.911 31.700 -0.002 0.000 1.489 272 N N 0.433 119.147 118.700 0.022 0.000 2.204 272 N HA 0.103 4.843 4.740 0.001 0.000 0.219 272 N C 1.210 176.753 175.510 0.055 0.000 1.151 272 N CA -0.164 52.910 53.050 0.038 0.000 0.867 272 N CB 0.398 38.907 38.487 0.037 0.000 1.043 272 N HN 0.161 nan 8.380 nan 0.000 0.516 273 K N 1.272 121.703 120.400 0.050 0.000 2.071 273 K HA -0.217 4.103 4.320 0.001 0.000 0.217 273 K C 1.262 177.909 176.600 0.078 0.000 1.054 273 K CA 1.425 57.750 56.287 0.064 0.000 0.937 273 K CB 0.056 32.589 32.500 0.055 0.000 0.719 273 K HN 0.116 nan 8.250 nan 0.000 0.454 274 E N 0.792 121.036 120.200 0.073 0.000 2.160 274 E HA -0.162 4.188 4.350 0.001 0.000 0.195 274 E C 2.121 178.788 176.600 0.112 0.000 0.991 274 E CA 1.033 57.482 56.400 0.082 0.000 0.810 274 E CB -0.219 29.524 29.700 0.071 0.000 0.742 274 E HN 0.383 nan 8.360 nan 0.000 0.466 275 L N 0.070 121.370 121.223 0.128 0.000 2.072 275 L HA -0.068 4.272 4.340 0.001 0.000 0.205 275 L C 2.511 179.480 176.870 0.164 0.000 1.079 275 L CA 0.982 55.947 54.840 0.208 0.000 0.752 275 L CB -0.505 41.679 42.059 0.208 0.000 0.906 275 L HN 0.053 nan 8.230 nan 0.000 0.436 276 A N 0.326 123.207 122.820 0.102 0.000 1.902 276 A HA -0.214 4.106 4.320 0.001 0.000 0.217 276 A C 2.302 179.918 177.584 0.054 0.000 1.181 276 A CA 1.623 53.705 52.037 0.075 0.000 0.623 276 A CB -0.333 18.712 19.000 0.075 0.000 0.818 276 A HN 0.298 nan 8.150 nan 0.000 0.443 277 K N -0.587 119.854 120.400 0.069 0.000 2.057 277 K HA -0.187 4.134 4.320 0.001 0.000 0.207 277 K C 2.122 178.688 176.600 -0.057 0.000 1.049 277 K CA 1.577 57.891 56.287 0.044 0.000 0.931 277 K CB -0.129 32.439 32.500 0.113 0.000 0.714 277 K HN 0.707 nan 8.250 nan 0.000 0.440 278 E N 0.220 120.439 120.200 0.030 0.000 2.106 278 E HA -0.184 4.166 4.350 0.001 0.000 0.192 278 E C 1.813 178.420 176.600 0.012 0.000 0.984 278 E CA 0.703 57.148 56.400 0.075 0.000 0.806 278 E CB -0.039 29.803 29.700 0.238 0.000 0.750 278 E HN 0.227 nan 8.360 nan 0.000 0.458 279 F N 1.310 121.037 119.950 -0.372 0.000 2.051 279 F HA -0.152 4.375 4.527 0.001 0.000 0.296 279 F C 1.878 177.492 175.800 -0.310 0.000 1.122 279 F CA 1.518 59.090 58.000 -0.713 0.000 1.201 279 F CB -0.411 38.036 39.000 -0.922 0.000 0.978 279 F HN -0.023 nan 8.300 nan 0.000 0.472 280 L N -0.077 120.911 121.223 -0.392 0.000 2.046 280 L HA -0.190 4.150 4.340 0.001 0.000 0.208 280 L C 2.490 179.035 176.870 -0.541 0.000 1.077 280 L CA 1.760 56.271 54.840 -0.549 0.000 0.747 280 L CB -0.770 40.880 42.059 -0.682 0.000 0.896 280 L HN 0.239 nan 8.230 nan 0.000 0.432 281 E N -0.135 119.749 120.200 -0.527 0.000 2.051 281 E HA -0.127 4.223 4.350 0.001 0.000 0.189 281 E C 1.744 178.240 176.600 -0.173 0.000 0.979 281 E CA 0.894 57.026 56.400 -0.448 0.000 0.803 281 E CB 0.138 29.467 29.700 -0.618 0.000 0.761 281 E HN 0.444 nan 8.360 nan 0.000 0.451 282 N N -0.934 117.681 118.700 -0.141 0.000 2.415 282 N HA -0.024 4.717 4.740 0.001 0.000 0.176 282 N C 0.805 176.093 175.510 -0.370 0.000 1.042 282 N CA 0.817 53.773 53.050 -0.157 0.000 0.902 282 N CB 0.200 38.642 38.487 -0.074 0.000 0.986 282 N HN 0.197 nan 8.380 nan 0.000 0.447 283 Y N -0.539 119.590 120.300 -0.285 0.000 2.569 283 Y HA 0.242 4.792 4.550 0.001 0.000 0.278 283 Y C 1.794 177.447 175.900 -0.412 0.000 1.130 283 Y CA -0.271 57.633 58.100 -0.327 0.000 1.280 283 Y CB -0.496 37.722 38.460 -0.403 0.000 1.379 283 Y HN -0.132 nan 8.280 nan 0.000 0.508 284 L N 0.234 121.162 121.223 -0.491 0.000 2.056 284 L HA 0.003 4.344 4.340 0.001 0.000 0.207 284 L C 0.790 177.533 176.870 -0.211 0.000 1.078 284 L CA 1.824 56.425 54.840 -0.398 0.000 0.749 284 L CB -0.522 41.253 42.059 -0.473 0.000 0.901 284 L HN 0.151 nan 8.230 nan 0.000 0.433 285 L N 1.188 122.313 121.223 -0.163 0.000 2.796 285 L HA 0.219 4.560 4.340 0.001 0.000 0.235 285 L C -0.190 176.646 176.870 -0.056 0.000 1.344 285 L CA -0.202 54.600 54.840 -0.063 0.000 1.245 285 L CB -0.968 41.137 42.059 0.077 0.000 1.556 285 L HN 0.361 nan 8.230 nan 0.000 0.423 286 T N -6.255 108.224 114.554 -0.125 0.000 2.887 286 T HA 0.298 4.648 4.350 0.001 0.000 0.292 286 T C 0.580 175.165 174.700 -0.191 0.000 1.087 286 T CA -0.886 61.139 62.100 -0.125 0.000 1.009 286 T CB 2.033 70.817 68.868 -0.139 0.000 1.203 286 T HN -0.034 nan 8.240 nan 0.000 0.518 287 D N 0.701 121.002 120.400 -0.165 0.000 2.097 287 D HA -0.093 4.548 4.640 0.001 0.000 0.195 287 D C 1.725 177.821 176.300 -0.341 0.000 0.989 287 D CA 1.609 55.453 54.000 -0.260 0.000 0.827 287 D CB 0.017 40.794 40.800 -0.038 0.000 0.966 287 D HN 0.699 nan 8.370 nan 0.000 0.456 288 E N 0.923 121.019 120.200 -0.173 0.000 2.005 288 E HA -0.131 4.219 4.350 0.001 0.000 0.198 288 E C 2.281 178.782 176.600 -0.165 0.000 1.010 288 E CA 1.304 57.629 56.400 -0.125 0.000 0.825 288 E CB -1.059 28.607 29.700 -0.056 0.000 0.769 288 E HN 0.275 nan 8.360 nan 0.000 0.456 289 G N 1.253 109.967 108.800 -0.143 0.000 2.624 289 G HA2 -0.326 3.634 3.960 0.001 0.000 0.221 289 G HA3 -0.326 3.634 3.960 0.001 0.000 0.221 289 G C 1.579 176.372 174.900 -0.178 0.000 1.169 289 G CA 1.448 46.469 45.100 -0.132 0.000 0.771 289 G HN 0.149 nan 8.290 nan 0.000 0.598 290 L N 0.856 121.900 121.223 -0.299 0.000 2.056 290 L HA -0.052 4.289 4.340 0.001 0.000 0.207 290 L C 3.084 179.753 176.870 -0.336 0.000 1.078 290 L CA 1.730 56.370 54.840 -0.334 0.000 0.749 290 L CB -0.534 41.243 42.059 -0.470 0.000 0.901 290 L HN 0.608 nan 8.230 nan 0.000 0.433 291 E N 0.742 120.633 120.200 -0.515 0.000 2.106 291 E HA -0.190 4.161 4.350 0.001 0.000 0.192 291 E C 2.174 178.760 176.600 -0.022 0.000 0.984 291 E CA 1.019 57.337 56.400 -0.138 0.000 0.806 291 E CB -0.239 29.449 29.700 -0.020 0.000 0.750 291 E HN 0.349 nan 8.360 nan 0.000 0.458 292 A N 1.579 124.362 122.820 -0.061 0.000 1.903 292 A HA -0.186 4.135 4.320 0.001 0.000 0.219 292 A C 2.507 180.089 177.584 -0.004 0.000 1.191 292 A CA 2.021 54.050 52.037 -0.013 0.000 0.638 292 A CB -0.920 18.075 19.000 -0.010 0.000 0.823 292 A HN 0.229 nan 8.150 nan 0.000 0.451 293 V N 0.436 120.338 119.914 -0.020 0.000 2.488 293 V HA -0.165 3.956 4.120 0.001 0.000 0.246 293 V C 2.386 178.487 176.094 0.012 0.000 1.046 293 V CA 1.798 64.088 62.300 -0.016 0.000 1.053 293 V CB -0.940 30.865 31.823 -0.029 0.000 0.679 293 V HN 0.610 nan 8.190 nan 0.000 0.458 294 N N 0.501 119.232 118.700 0.053 0.000 2.205 294 N HA -0.188 4.552 4.740 0.001 0.000 0.186 294 N C 1.778 177.346 175.510 0.097 0.000 1.015 294 N CA 1.379 54.497 53.050 0.113 0.000 0.862 294 N CB -0.085 38.544 38.487 0.237 0.000 0.986 294 N HN 0.343 nan 8.380 nan 0.000 0.429 295 K N 1.175 121.622 120.400 0.079 0.000 1.991 295 K HA -0.109 4.211 4.320 0.001 0.000 0.212 295 K C 1.660 178.283 176.600 0.037 0.000 1.049 295 K CA 1.255 57.581 56.287 0.065 0.000 0.932 295 K CB -0.714 31.817 32.500 0.051 0.000 0.717 295 K HN 0.167 nan 8.250 nan 0.000 0.441 296 D N 0.168 120.570 120.400 0.002 0.000 2.103 296 D HA -0.140 4.500 4.640 0.001 0.000 0.190 296 D C -0.208 176.069 176.300 -0.039 0.000 0.997 296 D CA 1.434 55.407 54.000 -0.045 0.000 0.833 296 D CB 0.330 41.071 40.800 -0.100 0.000 0.961 296 D HN -0.055 nan 8.370 nan 0.000 0.447 297 K N -0.390 119.997 120.400 -0.021 0.000 2.523 297 K HA 0.414 4.734 4.320 0.001 0.000 0.257 297 K C -2.683 173.939 176.600 0.036 0.000 0.932 297 K CA -2.029 54.263 56.287 0.009 0.000 0.812 297 K CB 1.903 34.396 32.500 -0.011 0.000 1.326 297 K HN -0.117 nan 8.250 nan 0.000 0.433 298 P HA 0.197 nan 4.420 nan 0.000 0.267 298 P C 0.560 177.843 177.300 -0.027 0.000 1.209 298 P CA -0.027 63.079 63.100 0.011 0.000 0.763 298 P CB 0.532 32.187 31.700 -0.075 0.000 0.816 299 L N 2.220 123.467 121.223 0.040 0.000 2.375 299 L HA 0.179 4.520 4.340 0.001 0.000 0.215 299 L C 1.511 178.397 176.870 0.026 0.000 1.108 299 L CA 0.972 55.847 54.840 0.059 0.000 0.830 299 L CB -0.746 41.374 42.059 0.103 0.000 0.959 299 L HN 0.708 nan 8.230 nan 0.000 0.457 300 G N 0.158 108.956 108.800 -0.003 0.000 2.481 300 G HA2 -0.235 3.726 3.960 0.001 0.000 0.230 300 G HA3 -0.235 3.726 3.960 0.001 0.000 0.230 300 G C -0.081 174.873 174.900 0.090 0.000 1.210 300 G CA -0.298 44.798 45.100 -0.006 0.000 0.936 300 G HN 0.364 nan 8.290 nan 0.000 0.583 301 A N 0.862 123.742 122.820 0.101 0.000 2.666 301 A HA 0.653 4.973 4.320 0.001 0.000 0.301 301 A C 1.193 178.866 177.584 0.149 0.000 1.470 301 A CA 0.719 52.831 52.037 0.126 0.000 1.159 301 A CB -0.945 18.130 19.000 0.124 0.000 1.116 301 A HN 2.316 nan 8.150 nan 0.000 0.548 302 V N 0.104 120.116 119.914 0.163 0.000 3.209 302 V HA 0.300 4.420 4.120 0.001 0.000 0.305 302 V C 1.276 177.468 176.094 0.165 0.000 1.127 302 V CA 0.601 62.997 62.300 0.159 0.000 1.235 302 V CB 0.204 32.169 31.823 0.237 0.000 0.987 302 V HN 0.981 nan 8.190 nan 0.000 0.499 303 A N 2.950 125.791 122.820 0.034 0.000 2.030 303 A HA 0.276 4.597 4.320 0.001 0.000 0.215 303 A C 1.192 178.633 177.584 -0.238 0.000 1.164 303 A CA 0.440 52.438 52.037 -0.064 0.000 0.697 303 A CB -0.384 18.449 19.000 -0.278 0.000 0.827 303 A HN 1.074 nan 8.150 nan 0.000 0.457 304 L N 1.343 122.464 121.223 -0.170 0.000 2.530 304 L HA 0.128 4.468 4.340 0.001 0.000 0.273 304 L C 1.086 177.800 176.870 -0.260 0.000 1.141 304 L CA 0.243 54.944 54.840 -0.232 0.000 0.905 304 L CB -0.043 41.957 42.059 -0.099 0.000 1.202 304 L HN 0.309 nan 8.230 nan 0.000 0.473 305 K N 1.986 122.048 120.400 -0.563 0.000 2.015 305 K HA -0.281 4.039 4.320 0.001 0.000 0.220 305 K C 2.068 178.616 176.600 -0.088 0.000 1.055 305 K CA 2.331 58.306 56.287 -0.520 0.000 0.951 305 K CB -0.454 31.762 32.500 -0.474 0.000 0.725 305 K HN 0.936 nan 8.250 nan 0.000 0.449 306 S N 0.786 116.450 115.700 -0.060 0.000 2.389 306 S HA -0.308 4.162 4.470 0.001 0.000 0.229 306 S C 2.105 176.764 174.600 0.098 0.000 1.048 306 S CA 1.774 59.989 58.200 0.026 0.000 1.117 306 S CB -1.073 62.140 63.200 0.022 0.000 1.020 306 S HN 0.403 nan 8.310 nan 0.000 0.430 307 Y N 2.694 122.981 120.300 -0.020 0.000 2.333 307 Y HA -0.001 4.549 4.550 0.001 0.000 0.290 307 Y C 2.443 178.370 175.900 0.045 0.000 1.144 307 Y CA 1.692 59.797 58.100 0.008 0.000 1.228 307 Y CB -0.496 37.963 38.460 -0.002 0.000 0.985 307 Y HN 0.472 nan 8.280 nan 0.000 0.542 308 E N 0.799 121.055 120.200 0.093 0.000 2.347 308 E HA -0.137 4.213 4.350 0.001 0.000 0.196 308 E C 1.091 177.719 176.600 0.047 0.000 1.008 308 E CA 1.074 57.527 56.400 0.088 0.000 0.852 308 E CB -0.245 29.642 29.700 0.311 0.000 0.783 308 E HN 0.574 nan 8.360 nan 0.000 0.505 309 E N -0.196 120.032 120.200 0.046 0.000 2.416 309 E HA 0.017 4.368 4.350 0.001 0.000 0.189 309 E C 0.749 177.333 176.600 -0.026 0.000 1.091 309 E CA 0.106 56.525 56.400 0.031 0.000 0.889 309 E CB 0.284 30.015 29.700 0.052 0.000 1.015 309 E HN 0.367 nan 8.360 nan 0.000 0.479 310 E N -0.642 119.498 120.200 -0.100 0.000 2.713 310 E HA 0.021 4.371 4.350 0.001 0.000 0.201 310 E C 1.332 177.834 176.600 -0.163 0.000 0.935 310 E CA -0.109 56.205 56.400 -0.143 0.000 1.273 310 E CB 0.161 29.721 29.700 -0.235 0.000 1.221 310 E HN 0.023 nan 8.360 nan 0.000 0.547 311 L N 1.608 122.683 121.223 -0.246 0.000 2.131 311 L HA -0.099 4.242 4.340 0.001 0.000 0.210 311 L C 2.329 179.167 176.870 -0.053 0.000 1.092 311 L CA 1.709 56.454 54.840 -0.157 0.000 0.759 311 L CB -0.720 41.245 42.059 -0.156 0.000 0.903 311 L HN 0.144 nan 8.230 nan 0.000 0.435 312 A N -0.860 121.936 122.820 -0.039 0.000 2.019 312 A HA -0.184 4.137 4.320 0.001 0.000 0.219 312 A C 2.306 179.877 177.584 -0.022 0.000 1.164 312 A CA 1.246 53.275 52.037 -0.013 0.000 0.644 312 A CB -0.316 18.682 19.000 -0.003 0.000 0.805 312 A HN 0.246 nan 8.150 nan 0.000 0.449 313 K N 0.921 121.301 120.400 -0.034 0.000 2.009 313 K HA -0.139 4.181 4.320 0.001 0.000 0.210 313 K C 0.640 177.217 176.600 -0.039 0.000 1.049 313 K CA 0.780 57.046 56.287 -0.035 0.000 0.929 313 K CB -0.926 31.551 32.500 -0.039 0.000 0.714 313 K HN 0.578 nan 8.250 nan 0.000 0.440 314 D N 1.380 121.756 120.400 -0.040 0.000 2.583 314 D HA -0.065 4.575 4.640 0.001 0.000 0.232 314 D C -1.844 174.423 176.300 -0.056 0.000 1.128 314 D CA -0.959 53.010 54.000 -0.050 0.000 0.859 314 D CB 1.164 41.945 40.800 -0.031 0.000 1.169 314 D HN -0.089 nan 8.370 nan 0.000 0.481 315 P HA 0.001 nan 4.420 nan 0.000 0.229 315 P C 1.280 178.516 177.300 -0.108 0.000 1.160 315 P CA 0.571 63.617 63.100 -0.090 0.000 0.777 315 P CB 0.323 31.959 31.700 -0.108 0.000 0.814 316 R N -0.582 119.811 120.500 -0.178 0.000 2.066 316 R HA -0.040 4.300 4.340 0.001 0.000 0.232 316 R C 2.029 178.348 176.300 0.032 0.000 1.131 316 R CA 1.169 57.095 56.100 -0.290 0.000 0.955 316 R CB -0.977 28.862 30.300 -0.769 0.000 0.851 316 R HN 0.186 nan 8.270 nan 0.000 0.432 317 I N 1.022 121.659 120.570 0.112 0.000 2.142 317 I HA -0.203 3.967 4.170 0.001 0.000 0.240 317 I C 2.527 178.705 176.117 0.102 0.000 1.078 317 I CA 1.383 62.793 61.300 0.185 0.000 1.343 317 I CB -1.512 36.558 38.000 0.117 0.000 1.046 317 I HN 0.112 nan 8.210 nan 0.000 0.405 318 A N 0.624 123.467 122.820 0.038 0.000 2.070 318 A HA -0.041 4.279 4.320 0.001 0.000 0.220 318 A C 2.503 180.099 177.584 0.020 0.000 1.159 318 A CA 1.739 53.784 52.037 0.014 0.000 0.656 318 A CB -0.559 18.434 19.000 -0.012 0.000 0.800 318 A HN 0.448 nan 8.150 nan 0.000 0.453 319 A N -1.145 121.695 122.820 0.033 0.000 1.898 319 A HA 0.031 4.351 4.320 0.001 0.000 0.214 319 A C 2.283 179.914 177.584 0.078 0.000 1.183 319 A CA 1.960 54.021 52.037 0.040 0.000 0.622 319 A CB -1.076 17.940 19.000 0.027 0.000 0.824 319 A HN 0.388 nan 8.150 nan 0.000 0.444 320 T N 0.440 115.077 114.554 0.139 0.000 2.595 320 T HA -0.170 4.181 4.350 0.001 0.000 0.264 320 T C 1.932 176.684 174.700 0.086 0.000 1.058 320 T CA 1.760 63.946 62.100 0.145 0.000 1.166 320 T CB -0.306 68.680 68.868 0.196 0.000 0.863 320 T HN 0.238 nan 8.240 nan 0.000 0.415 321 M N 1.133 120.775 119.600 0.070 0.000 2.337 321 M HA -0.072 4.408 4.480 0.001 0.000 0.261 321 M C 2.202 178.505 176.300 0.005 0.000 1.067 321 M CA 1.212 56.529 55.300 0.028 0.000 1.074 321 M CB -0.960 31.642 32.600 0.003 0.000 1.395 321 M HN 0.429 nan 8.290 nan 0.000 0.431 322 E N 0.297 120.506 120.200 0.014 0.000 2.051 322 E HA -0.150 4.200 4.350 0.001 0.000 0.189 322 E C 1.602 178.208 176.600 0.010 0.000 0.979 322 E CA 1.034 57.434 56.400 0.000 0.000 0.803 322 E CB 0.087 29.787 29.700 0.000 0.000 0.761 322 E HN 0.582 nan 8.360 nan 0.000 0.451 323 N N 0.609 119.326 118.700 0.029 0.000 2.104 323 N HA -0.201 4.540 4.740 0.001 0.000 0.190 323 N C 1.827 177.363 175.510 0.043 0.000 1.024 323 N CA 1.355 54.427 53.050 0.036 0.000 0.853 323 N CB -0.196 38.319 38.487 0.048 0.000 1.008 323 N HN 0.182 nan 8.380 nan 0.000 0.424 324 A N 1.067 123.918 122.820 0.051 0.000 1.859 324 A HA -0.333 3.987 4.320 0.001 0.000 0.218 324 A C 2.168 179.773 177.584 0.036 0.000 1.209 324 A CA 1.917 53.993 52.037 0.065 0.000 0.639 324 A CB -1.082 17.953 19.000 0.058 0.000 0.835 324 A HN 0.250 nan 8.150 nan 0.000 0.450 325 Q N -0.705 119.091 119.800 -0.007 0.000 2.096 325 Q HA -0.239 4.101 4.340 0.001 0.000 0.208 325 Q C 1.994 177.990 176.000 -0.008 0.000 0.993 325 Q CA 2.500 58.285 55.803 -0.030 0.000 0.862 325 Q CB -0.235 28.473 28.738 -0.049 0.000 0.915 325 Q HN 0.616 nan 8.270 nan 0.000 0.416 326 K N -0.643 119.758 120.400 0.002 0.000 2.283 326 K HA 0.041 4.362 4.320 0.001 0.000 0.202 326 K C 0.687 177.293 176.600 0.010 0.000 1.048 326 K CA 0.902 57.190 56.287 0.002 0.000 0.948 326 K CB -0.230 32.273 32.500 0.004 0.000 0.742 326 K HN 0.306 nan 8.250 nan 0.000 0.458 327 G N -0.217 108.604 108.800 0.034 0.000 2.531 327 G HA2 0.330 4.291 3.960 0.001 0.000 0.313 327 G HA3 0.330 4.291 3.960 0.001 0.000 0.313 327 G C -0.882 174.071 174.900 0.089 0.000 1.238 327 G CA -0.588 44.544 45.100 0.054 0.000 0.994 327 G HN 0.064 nan 8.290 nan 0.000 0.493 328 E N -1.227 119.055 120.200 0.135 0.000 2.222 328 E HA 0.365 4.716 4.350 0.001 0.000 0.267 328 E C -0.913 175.914 176.600 0.378 0.000 0.963 328 E CA -0.801 55.724 56.400 0.209 0.000 0.837 328 E CB 2.668 32.490 29.700 0.205 0.000 1.183 328 E HN 0.253 nan 8.360 nan 0.000 0.403 329 I N 1.730 122.493 120.570 0.322 0.000 2.529 329 I HA 0.061 4.231 4.170 0.001 0.000 0.284 329 I C -0.077 176.292 176.117 0.420 0.000 1.082 329 I CA 0.265 61.776 61.300 0.351 0.000 1.406 329 I CB 0.477 38.621 38.000 0.240 0.000 1.405 329 I HN 0.491 nan 8.210 nan 0.000 0.548 330 M N 8.942 128.775 119.600 0.388 0.000 2.239 330 M HA 0.203 4.684 4.480 0.001 0.000 0.348 330 M C -2.120 174.128 176.300 -0.087 0.000 1.239 330 M CA -1.214 54.015 55.300 -0.118 0.000 1.114 330 M CB 0.222 32.693 32.600 -0.216 0.000 1.641 330 M HN 0.376 nan 8.290 nan 0.000 0.453 331 P HA 0.061 nan 4.420 nan 0.000 0.275 331 P C -0.379 176.723 177.300 -0.330 0.000 1.228 331 P CA -0.115 62.758 63.100 -0.377 0.000 0.786 331 P CB 0.427 31.629 31.700 -0.831 0.000 0.927 332 N N 2.581 121.182 118.700 -0.165 0.000 2.280 332 N HA 0.007 4.747 4.740 0.001 0.000 0.192 332 N C 0.516 175.932 175.510 -0.155 0.000 1.109 332 N CA -0.067 52.882 53.050 -0.167 0.000 0.855 332 N CB -0.819 37.678 38.487 0.017 0.000 0.974 332 N HN 0.414 nan 8.380 nan 0.000 0.482 333 I N -2.235 118.249 120.570 -0.143 0.000 2.872 333 I HA 0.161 4.331 4.170 0.001 0.000 0.291 333 I C -1.534 174.477 176.117 -0.176 0.000 1.216 333 I CA -1.319 59.919 61.300 -0.103 0.000 1.424 333 I CB 0.321 38.225 38.000 -0.160 0.000 1.351 333 I HN -0.274 nan 8.210 nan 0.000 0.592 334 P HA -0.194 nan 4.420 nan 0.000 0.216 334 P C 0.996 178.227 177.300 -0.116 0.000 1.150 334 P CA 1.556 64.577 63.100 -0.132 0.000 0.843 334 P CB 0.011 31.651 31.700 -0.100 0.000 0.787 335 Q N -1.992 117.679 119.800 -0.214 0.000 2.541 335 Q HA -0.040 4.301 4.340 0.001 0.000 0.215 335 Q C 1.824 177.832 176.000 0.014 0.000 0.977 335 Q CA 0.856 56.513 55.803 -0.242 0.000 0.934 335 Q CB -0.795 27.581 28.738 -0.603 0.000 0.988 335 Q HN 0.254 nan 8.270 nan 0.000 0.521 336 M N -0.232 119.383 119.600 0.025 0.000 2.086 336 M HA -0.146 4.335 4.480 0.001 0.000 0.261 336 M C 2.166 178.598 176.300 0.221 0.000 1.067 336 M CA 2.004 57.358 55.300 0.090 0.000 1.116 336 M CB -1.299 31.262 32.600 -0.067 0.000 1.348 336 M HN 0.400 nan 8.290 nan 0.000 0.407 337 S N 0.676 116.549 115.700 0.288 0.000 2.370 337 S HA -0.130 4.340 4.470 0.001 0.000 0.226 337 S C 2.096 177.029 174.600 0.556 0.000 1.033 337 S CA 1.534 60.013 58.200 0.465 0.000 1.011 337 S CB -0.739 62.677 63.200 0.360 0.000 0.852 337 S HN 0.438 nan 8.310 nan 0.000 0.457 338 A N 0.949 124.032 122.820 0.437 0.000 1.972 338 A HA 0.084 4.404 4.320 0.001 0.000 0.219 338 A C 1.938 179.778 177.584 0.427 0.000 1.169 338 A CA 1.426 53.769 52.037 0.510 0.000 0.635 338 A CB -1.021 18.053 19.000 0.123 0.000 0.810 338 A HN 0.660 nan 8.150 nan 0.000 0.446 339 F N -0.810 119.255 119.950 0.192 0.000 2.060 339 F HA -0.145 4.383 4.527 0.001 0.000 0.295 339 F C 2.064 177.857 175.800 -0.010 0.000 1.120 339 F CA 1.556 59.526 58.000 -0.049 0.000 1.205 339 F CB -0.831 37.913 39.000 -0.426 0.000 0.986 339 F HN 0.381 nan 8.300 nan 0.000 0.470 340 W N -0.845 120.391 121.300 -0.108 0.000 2.325 340 W HA -0.288 4.372 4.660 0.001 0.000 0.299 340 W C 2.389 178.806 176.519 -0.169 0.000 1.215 340 W CA 1.308 58.512 57.345 -0.236 0.000 1.244 340 W CB -0.781 28.686 29.460 0.012 0.000 1.140 340 W HN 0.144 nan 8.180 nan 0.000 0.523 341 Y N -0.222 120.175 120.300 0.163 0.000 2.109 341 Y HA -0.253 4.298 4.550 0.001 0.000 0.285 341 Y C 2.577 178.500 175.900 0.038 0.000 1.131 341 Y CA 1.829 59.989 58.100 0.101 0.000 1.121 341 Y CB -1.195 37.331 38.460 0.110 0.000 0.987 341 Y HN -0.092 nan 8.280 nan 0.000 0.495 342 A N -0.402 122.544 122.820 0.210 0.000 1.927 342 A HA -0.242 4.078 4.320 0.001 0.000 0.220 342 A C 2.329 179.919 177.584 0.010 0.000 1.185 342 A CA 2.421 54.520 52.037 0.104 0.000 0.639 342 A CB -1.364 17.690 19.000 0.091 0.000 0.820 342 A HN 0.294 nan 8.150 nan 0.000 0.451 343 V N -0.404 119.434 119.914 -0.127 0.000 2.307 343 V HA -0.239 3.881 4.120 0.001 0.000 0.245 343 V C 2.583 178.693 176.094 0.026 0.000 1.045 343 V CA 2.201 64.446 62.300 -0.092 0.000 1.024 343 V CB -0.842 30.815 31.823 -0.277 0.000 0.651 343 V HN 0.670 nan 8.190 nan 0.000 0.449 344 R N -0.083 120.434 120.500 0.028 0.000 2.112 344 R HA -0.224 4.116 4.340 0.001 0.000 0.242 344 R C 2.385 178.702 176.300 0.027 0.000 1.137 344 R CA 2.511 58.626 56.100 0.026 0.000 0.944 344 R CB -0.656 29.608 30.300 -0.059 0.000 0.857 344 R HN 0.578 nan 8.270 nan 0.000 0.435 345 T N 0.588 115.162 114.554 0.033 0.000 2.569 345 T HA -0.216 4.134 4.350 0.001 0.000 0.263 345 T C 1.830 176.557 174.700 0.045 0.000 1.074 345 T CA 1.707 63.833 62.100 0.043 0.000 1.176 345 T CB -0.698 68.211 68.868 0.068 0.000 0.863 345 T HN 0.522 nan 8.240 nan 0.000 0.410 346 A N 1.191 124.042 122.820 0.052 0.000 1.894 346 A HA -0.196 4.125 4.320 0.001 0.000 0.220 346 A C 2.605 180.221 177.584 0.054 0.000 1.237 346 A CA 2.525 54.595 52.037 0.054 0.000 0.660 346 A CB -1.470 17.566 19.000 0.061 0.000 0.835 346 A HN 0.356 nan 8.150 nan 0.000 0.461 347 V N 0.311 120.264 119.914 0.066 0.000 2.219 347 V HA -0.338 3.782 4.120 0.001 0.000 0.248 347 V C 2.453 178.573 176.094 0.044 0.000 1.053 347 V CA 2.295 64.636 62.300 0.068 0.000 1.009 347 V CB -0.934 30.948 31.823 0.099 0.000 0.636 347 V HN 0.608 nan 8.190 nan 0.000 0.445 348 I N 0.395 120.986 120.570 0.035 0.000 2.151 348 I HA -0.306 3.865 4.170 0.001 0.000 0.243 348 I C 2.378 178.504 176.117 0.016 0.000 1.080 348 I CA 2.129 63.439 61.300 0.017 0.000 1.339 348 I CB -0.680 37.325 38.000 0.009 0.000 1.039 348 I HN 0.374 nan 8.210 nan 0.000 0.409 349 N N 0.621 119.335 118.700 0.023 0.000 2.223 349 N HA -0.107 4.633 4.740 0.001 0.000 0.185 349 N C 1.659 177.183 175.510 0.022 0.000 1.016 349 N CA 1.535 54.599 53.050 0.023 0.000 0.863 349 N CB -0.116 38.388 38.487 0.029 0.000 0.983 349 N HN 0.391 nan 8.380 nan 0.000 0.429 350 A N -0.511 122.325 122.820 0.026 0.000 2.044 350 A HA 0.416 4.737 4.320 0.001 0.000 0.213 350 A C 2.085 179.681 177.584 0.020 0.000 1.169 350 A CA 0.906 52.958 52.037 0.026 0.000 0.724 350 A CB -0.367 18.652 19.000 0.032 0.000 0.840 350 A HN 0.251 nan 8.150 nan 0.000 0.463 351 A N 0.610 123.440 122.820 0.017 0.000 1.968 351 A HA -0.023 4.298 4.320 0.001 0.000 0.217 351 A C 2.465 180.050 177.584 0.003 0.000 1.169 351 A CA 2.002 54.044 52.037 0.009 0.000 0.638 351 A CB -0.778 18.224 19.000 0.004 0.000 0.812 351 A HN 0.854 nan 8.150 nan 0.000 0.446 352 S N -1.602 114.100 115.700 0.003 0.000 2.368 352 S HA 0.275 4.746 4.470 0.001 0.000 0.224 352 S C 1.581 176.184 174.600 0.004 0.000 1.029 352 S CA 1.654 59.855 58.200 0.001 0.000 0.988 352 S CB -0.470 62.731 63.200 0.002 0.000 0.838 352 S HN 1.843 nan 8.310 nan 0.000 0.462 353 G N 0.412 109.217 108.800 0.009 0.000 2.227 353 G HA2 -0.127 3.833 3.960 0.001 0.000 0.168 353 G HA3 -0.127 3.833 3.960 0.001 0.000 0.168 353 G C 0.884 175.792 174.900 0.013 0.000 1.006 353 G CA 0.084 45.190 45.100 0.011 0.000 0.684 353 G HN 0.299 nan 8.290 nan 0.000 0.489 354 R N 0.031 120.539 120.500 0.013 0.000 2.189 354 R HA 0.139 4.480 4.340 0.001 0.000 0.218 354 R C 0.935 177.246 176.300 0.019 0.000 1.074 354 R CA 0.967 57.076 56.100 0.015 0.000 0.991 354 R CB 0.020 30.329 30.300 0.015 0.000 0.883 354 R HN 0.607 nan 8.270 nan 0.000 0.457 355 Q N -0.416 119.396 119.800 0.021 0.000 2.379 355 Q HA 0.195 4.536 4.340 0.001 0.000 0.278 355 Q C -0.919 175.098 176.000 0.027 0.000 1.068 355 Q CA -0.499 55.319 55.803 0.025 0.000 0.816 355 Q CB 2.812 31.567 28.738 0.029 0.000 1.387 355 Q HN 0.047 nan 8.270 nan 0.000 0.413 356 T N -1.910 112.661 114.554 0.029 0.000 2.817 356 T HA 0.193 4.544 4.350 0.001 0.000 0.293 356 T C 1.452 176.173 174.700 0.034 0.000 0.964 356 T CA -0.600 61.518 62.100 0.031 0.000 1.085 356 T CB 0.765 69.652 68.868 0.031 0.000 0.921 356 T HN 0.381 nan 8.240 nan 0.000 0.502 357 V N 2.884 122.820 119.914 0.036 0.000 2.265 357 V HA -0.346 3.775 4.120 0.001 0.000 0.259 357 V C 2.508 178.626 176.094 0.040 0.000 1.084 357 V CA 2.521 64.844 62.300 0.039 0.000 1.076 357 V CB -0.893 30.954 31.823 0.040 0.000 0.680 357 V HN 0.935 nan 8.190 nan 0.000 0.452 358 D N -0.250 120.173 120.400 0.039 0.000 2.137 358 D HA -0.234 4.407 4.640 0.001 0.000 0.189 358 D C 2.075 178.399 176.300 0.040 0.000 0.998 358 D CA 2.095 56.118 54.000 0.039 0.000 0.839 358 D CB -0.355 40.467 40.800 0.037 0.000 0.962 358 D HN 0.701 nan 8.370 nan 0.000 0.446 359 E N 1.291 121.514 120.200 0.038 0.000 2.021 359 E HA -0.203 4.147 4.350 0.001 0.000 0.200 359 E C 2.278 178.903 176.600 0.042 0.000 1.015 359 E CA 1.264 57.686 56.400 0.038 0.000 0.824 359 E CB -0.274 29.447 29.700 0.034 0.000 0.762 359 E HN 0.242 nan 8.360 nan 0.000 0.454 360 A N 1.543 124.388 122.820 0.041 0.000 1.903 360 A HA -0.232 4.089 4.320 0.001 0.000 0.219 360 A C 2.290 179.905 177.584 0.052 0.000 1.191 360 A CA 1.709 53.773 52.037 0.046 0.000 0.638 360 A CB -0.856 18.171 19.000 0.044 0.000 0.823 360 A HN 0.182 nan 8.150 nan 0.000 0.451 361 L N -1.496 119.758 121.223 0.051 0.000 2.179 361 L HA -0.067 4.273 4.340 0.001 0.000 0.208 361 L C 3.050 179.953 176.870 0.055 0.000 1.096 361 L CA 0.787 55.661 54.840 0.056 0.000 0.779 361 L CB -0.608 41.483 42.059 0.052 0.000 0.922 361 L HN 0.453 nan 8.230 nan 0.000 0.443 362 A N 0.416 123.267 122.820 0.050 0.000 1.898 362 A HA -0.117 4.203 4.320 0.001 0.000 0.216 362 A C 2.546 180.164 177.584 0.057 0.000 1.181 362 A CA 1.661 53.728 52.037 0.051 0.000 0.620 362 A CB -0.526 18.501 19.000 0.046 0.000 0.819 362 A HN 0.370 nan 8.150 nan 0.000 0.442 363 A N -0.069 122.785 122.820 0.057 0.000 1.873 363 A HA 0.202 4.523 4.320 0.001 0.000 0.215 363 A C 2.530 180.159 177.584 0.075 0.000 1.186 363 A CA 2.005 54.080 52.037 0.063 0.000 0.616 363 A CB -1.128 17.907 19.000 0.058 0.000 0.823 363 A HN 1.073 nan 8.150 nan 0.000 0.442 364 A N -0.838 122.025 122.820 0.072 0.000 1.917 364 A HA -0.276 4.045 4.320 0.001 0.000 0.219 364 A C 2.222 179.856 177.584 0.085 0.000 1.182 364 A CA 1.952 54.034 52.037 0.075 0.000 0.633 364 A CB -0.639 18.399 19.000 0.063 0.000 0.819 364 A HN 0.665 nan 8.150 nan 0.000 0.448 365 Q N -0.887 118.959 119.800 0.078 0.000 2.050 365 Q HA -0.165 4.176 4.340 0.001 0.000 0.202 365 Q C 2.150 178.208 176.000 0.096 0.000 0.980 365 Q CA 2.199 58.051 55.803 0.081 0.000 0.840 365 Q CB -0.319 28.457 28.738 0.063 0.000 0.898 365 Q HN 0.662 nan 8.270 nan 0.000 0.424 366 T N 1.653 116.259 114.554 0.087 0.000 2.635 366 T HA -0.156 4.195 4.350 0.001 0.000 0.267 366 T C 1.551 176.315 174.700 0.107 0.000 1.040 366 T CA 1.551 63.703 62.100 0.087 0.000 1.156 366 T CB -0.391 68.524 68.868 0.078 0.000 0.863 366 T HN 0.349 nan 8.240 nan 0.000 0.430 367 N N 1.710 120.487 118.700 0.129 0.000 2.084 367 N HA -0.023 4.717 4.740 0.001 0.000 0.190 367 N C 2.190 177.822 175.510 0.203 0.000 1.030 367 N CA 1.383 54.543 53.050 0.184 0.000 0.849 367 N CB -0.763 37.838 38.487 0.191 0.000 1.012 367 N HN 0.451 nan 8.380 nan 0.000 0.423 368 A N 0.729 123.662 122.820 0.187 0.000 1.978 368 A HA 0.024 4.345 4.320 0.001 0.000 0.220 368 A C 1.989 179.730 177.584 0.260 0.000 1.170 368 A CA 1.836 54.021 52.037 0.246 0.000 0.636 368 A CB -0.508 18.635 19.000 0.237 0.000 0.810 368 A HN 0.336 nan 8.150 nan 0.000 0.448 369 A N -1.366 121.556 122.820 0.171 0.000 2.379 369 A HA 0.677 4.997 4.320 0.001 0.000 0.236 369 A C 1.092 178.660 177.584 -0.026 0.000 1.272 369 A CA 0.631 52.731 52.037 0.104 0.000 0.886 369 A CB -0.711 18.363 19.000 0.123 0.000 0.962 369 A HN 0.815 nan 8.150 nan 0.000 0.504 370 A N -0.618 122.147 122.820 -0.092 0.000 2.257 370 A HA 0.648 4.968 4.320 0.001 0.000 0.290 370 A C 0.862 178.128 177.584 -0.529 0.000 1.201 370 A CA -0.203 51.712 52.037 -0.203 0.000 0.863 370 A CB 0.502 19.465 19.000 -0.060 0.000 1.256 370 A HN 0.192 nan 8.150 nan 0.000 0.506 371 E N -1.170 118.703 120.200 -0.544 0.000 2.354 371 E HA 0.295 4.646 4.350 0.001 0.000 0.203 371 E C -0.632 175.624 176.600 -0.573 0.000 0.841 371 E CA 0.368 56.420 56.400 -0.581 0.000 1.046 371 E CB -0.037 29.518 29.700 -0.242 0.000 1.040 371 E HN 0.614 nan 8.360 nan 0.000 0.504 372 F N 0.715 120.637 119.950 -0.046 0.000 2.183 372 F HA -0.251 4.276 4.527 0.001 0.000 0.319 372 F C 0.208 175.974 175.800 -0.056 0.000 1.286 372 F CA 0.127 58.089 58.000 -0.062 0.000 0.916 372 F CB -0.887 38.056 39.000 -0.095 0.000 4.130 372 F HN 0.036 nan 8.300 nan 0.000 0.145 373 M N -0.089 119.602 119.600 0.152 0.000 2.913 373 M HA 0.250 4.731 4.480 0.001 0.000 0.233 373 M C -0.858 175.455 176.300 0.022 0.000 0.802 373 M CA -0.655 54.679 55.300 0.057 0.000 0.845 373 M CB 1.181 33.802 32.600 0.035 0.000 1.644 373 M HN 0.602 nan 8.290 nan 0.000 0.596 374 S N 1.642 117.341 115.700 -0.002 0.000 2.643 374 S HA 0.086 4.556 4.470 0.001 0.000 0.329 374 S C 0.939 175.538 174.600 -0.003 0.000 1.193 374 S CA 0.420 58.612 58.200 -0.013 0.000 1.293 374 S CB -0.022 63.163 63.200 -0.025 0.000 1.205 374 S HN 0.737 nan 8.310 nan 0.000 0.550 375 K N 4.061 124.462 120.400 0.002 0.000 2.444 375 K HA 0.217 4.538 4.320 0.001 0.000 0.193 375 K C -0.075 176.529 176.600 0.007 0.000 1.024 375 K CA -0.382 55.911 56.287 0.010 0.000 1.077 375 K CB -0.363 32.146 32.500 0.016 0.000 0.833 375 K HN 0.507 nan 8.250 nan 0.000 0.517 376 I N 2.274 122.844 120.570 0.000 0.000 8.587 376 I HA -0.280 3.891 4.170 0.001 0.000 0.126 376 I C -0.085 176.034 176.117 0.003 0.000 1.857 376 I CA 0.199 61.500 61.300 0.002 0.000 2.041 376 I CB -0.791 37.213 38.000 0.007 0.000 3.855 376 I HN 0.381 nan 8.210 nan 0.000 0.170 377 N N 3.227 121.927 118.700 -0.000 0.000 2.646 377 N HA 0.125 4.866 4.740 0.001 0.000 0.214 377 N C -0.019 175.492 175.510 0.001 0.000 1.042 377 N CA 0.284 53.334 53.050 -0.000 0.000 0.925 377 N CB 0.187 38.671 38.487 -0.005 0.000 1.383 377 N HN 0.583 nan 8.380 nan 0.000 0.439 378 D N 0.904 121.304 120.400 0.000 0.000 2.348 378 D HA 0.148 4.789 4.640 0.001 0.000 0.249 378 D C 1.576 177.879 176.300 0.004 0.000 1.110 378 D CA -0.391 53.609 54.000 0.001 0.000 0.967 378 D CB 1.432 42.231 40.800 -0.002 0.000 1.139 378 D HN 0.134 nan 8.370 nan 0.000 0.466 379 I N -1.325 119.247 120.570 0.004 0.000 2.928 379 I HA -0.080 4.091 4.170 0.001 0.000 0.266 379 I C 1.466 177.587 176.117 0.007 0.000 1.234 379 I CA 0.802 62.106 61.300 0.007 0.000 1.483 379 I CB -0.171 37.832 38.000 0.006 0.000 1.097 379 I HN 0.236 nan 8.210 nan 0.000 0.455 380 N N 1.433 120.135 118.700 0.003 0.000 2.244 380 N HA -0.207 4.534 4.740 0.001 0.000 0.183 380 N C 1.147 176.661 175.510 0.008 0.000 1.016 380 N CA 1.474 54.525 53.050 0.001 0.000 0.866 380 N CB -0.035 38.449 38.487 -0.006 0.000 0.980 380 N HN 0.393 nan 8.380 nan 0.000 0.430 381 D N 1.215 121.620 120.400 0.008 0.000 2.149 381 D HA -0.097 4.544 4.640 0.001 0.000 0.201 381 D C 1.973 178.285 176.300 0.020 0.000 0.972 381 D CA 0.073 54.080 54.000 0.011 0.000 0.835 381 D CB -0.281 40.522 40.800 0.005 0.000 0.966 381 D HN 0.219 nan 8.370 nan 0.000 0.476 382 L N 1.003 122.237 121.223 0.019 0.000 1.970 382 L HA -0.161 4.180 4.340 0.001 0.000 0.212 382 L C 2.144 179.038 176.870 0.040 0.000 1.071 382 L CA 1.469 56.323 54.840 0.024 0.000 0.751 382 L CB -0.760 41.311 42.059 0.020 0.000 0.889 382 L HN -0.061 nan 8.230 nan 0.000 0.432 383 V N 0.906 120.843 119.914 0.038 0.000 2.287 383 V HA -0.323 3.797 4.120 0.001 0.000 0.248 383 V C 2.571 178.721 176.094 0.093 0.000 1.053 383 V CA 2.019 64.352 62.300 0.054 0.000 1.027 383 V CB -1.055 30.781 31.823 0.023 0.000 0.646 383 V HN 0.563 nan 8.190 nan 0.000 0.447 384 N N 0.712 119.454 118.700 0.071 0.000 2.018 384 N HA -0.234 4.507 4.740 0.001 0.000 0.196 384 N C 1.870 177.460 175.510 0.133 0.000 1.043 384 N CA 2.349 55.459 53.050 0.101 0.000 0.856 384 N CB -0.362 38.157 38.487 0.053 0.000 1.042 384 N HN 0.455 nan 8.380 nan 0.000 0.423 385 A N -0.098 122.766 122.820 0.074 0.000 1.865 385 A HA -0.146 4.174 4.320 0.001 0.000 0.217 385 A C 2.400 180.018 177.584 0.057 0.000 1.191 385 A CA 2.578 54.642 52.037 0.045 0.000 0.623 385 A CB -1.355 17.657 19.000 0.021 0.000 0.826 385 A HN 0.504 nan 8.150 nan 0.000 0.444 386 T N -0.655 113.947 114.554 0.080 0.000 2.720 386 T HA -0.175 4.175 4.350 0.001 0.000 0.268 386 T C 1.615 176.392 174.700 0.127 0.000 1.037 386 T CA 1.633 63.787 62.100 0.091 0.000 1.144 386 T CB -0.425 68.499 68.868 0.095 0.000 0.864 386 T HN 0.459 nan 8.240 nan 0.000 0.444 387 F N 2.426 122.390 119.950 0.023 0.000 2.134 387 F HA -0.127 4.400 4.527 0.001 0.000 0.299 387 F C 2.414 178.234 175.800 0.033 0.000 1.097 387 F CA 1.148 59.164 58.000 0.027 0.000 1.264 387 F CB -0.477 38.532 39.000 0.015 0.000 1.001 387 F HN 0.018 nan 8.300 nan 0.000 0.479 388 Q N 0.342 120.070 119.800 -0.121 0.000 2.020 388 Q HA -0.137 4.203 4.340 0.001 0.000 0.202 388 Q C 2.574 178.475 176.000 -0.165 0.000 0.982 388 Q CA 1.878 57.563 55.803 -0.197 0.000 0.838 388 Q CB -1.365 27.334 28.738 -0.065 0.000 0.899 388 Q HN 0.388 nan 8.270 nan 0.000 0.423 389 V N 2.221 122.086 119.914 -0.081 0.000 2.214 389 V HA -0.270 3.851 4.120 0.001 0.000 0.245 389 V C 2.404 178.523 176.094 0.042 0.000 1.047 389 V CA 1.890 64.171 62.300 -0.032 0.000 0.998 389 V CB -0.658 31.200 31.823 0.059 0.000 0.633 389 V HN 0.296 nan 8.190 nan 0.000 0.446 390 K N 0.179 120.627 120.400 0.080 0.000 2.107 390 K HA -0.303 4.017 4.320 0.001 0.000 0.211 390 K C 2.160 178.767 176.600 0.013 0.000 1.049 390 K CA 2.214 58.566 56.287 0.109 0.000 0.927 390 K CB -0.491 32.052 32.500 0.072 0.000 0.714 390 K HN 0.530 nan 8.250 nan 0.000 0.452 391 K N 0.156 120.453 120.400 -0.173 0.000 2.002 391 K HA -0.170 4.151 4.320 0.001 0.000 0.209 391 K C 2.189 178.725 176.600 -0.106 0.000 1.048 391 K CA 1.235 57.391 56.287 -0.217 0.000 0.930 391 K CB -0.360 31.863 32.500 -0.461 0.000 0.714 391 K HN 0.004 nan 8.250 nan 0.000 0.438 392 F N 1.196 121.003 119.950 -0.238 0.000 2.043 392 F HA -0.278 4.250 4.527 0.001 0.000 0.297 392 F C 1.641 177.314 175.800 -0.211 0.000 1.118 392 F CA 1.908 59.746 58.000 -0.268 0.000 1.202 392 F CB -0.739 37.967 39.000 -0.491 0.000 0.965 392 F HN 0.040 nan 8.300 nan 0.000 0.482 393 F N 0.680 120.475 119.950 -0.258 0.000 2.095 393 F HA -0.206 4.321 4.527 0.001 0.000 0.298 393 F C 2.775 178.446 175.800 -0.216 0.000 1.104 393 F CA 1.709 59.528 58.000 -0.301 0.000 1.232 393 F CB -0.798 38.189 39.000 -0.022 0.000 0.987 393 F HN -0.027 nan 8.300 nan 0.000 0.475 394 R N 0.826 121.360 120.500 0.057 0.000 2.127 394 R HA -0.194 4.147 4.340 0.001 0.000 0.238 394 R C 1.209 177.507 176.300 -0.003 0.000 1.134 394 R CA 2.333 58.450 56.100 0.030 0.000 0.975 394 R CB -0.677 29.640 30.300 0.029 0.000 0.865 394 R HN 0.177 nan 8.270 nan 0.000 0.447 395 D N -0.128 120.248 120.400 -0.040 0.000 2.234 395 D HA -0.078 4.562 4.640 0.001 0.000 0.205 395 D C 1.354 177.746 176.300 0.153 0.000 0.962 395 D CA 1.777 55.804 54.000 0.046 0.000 0.855 395 D CB 0.220 41.060 40.800 0.066 0.000 0.951 395 D HN 0.535 nan 8.370 nan 0.000 0.500 396 T N -2.591 111.931 114.554 -0.053 0.000 3.092 396 T HA 0.185 4.535 4.350 0.001 0.000 0.258 396 T C 1.484 176.183 174.700 -0.003 0.000 1.031 396 T CA -0.293 61.761 62.100 -0.077 0.000 0.925 396 T CB 0.464 69.102 68.868 -0.383 0.000 1.036 396 T HN -0.220 nan 8.240 nan 0.000 0.544 397 K N 2.293 122.699 120.400 0.010 0.000 1.991 397 K HA -0.030 4.290 4.320 0.001 0.000 0.212 397 K C 2.002 178.610 176.600 0.012 0.000 1.049 397 K CA 1.428 57.732 56.287 0.028 0.000 0.932 397 K CB -0.187 32.330 32.500 0.028 0.000 0.717 397 K HN 0.143 nan 8.250 nan 0.000 0.441 398 K N 1.034 121.433 120.400 -0.002 0.000 1.987 398 K HA -0.097 4.224 4.320 0.001 0.000 0.222 398 K C 0.336 176.885 176.600 -0.085 0.000 1.029 398 K CA 1.307 57.575 56.287 -0.031 0.000 1.011 398 K CB -0.847 31.636 32.500 -0.028 0.000 0.769 398 K HN 0.142 nan 8.250 nan 0.000 0.444 399 K N 1.398 121.704 120.400 -0.156 0.000 2.245 399 K HA 0.110 4.430 4.320 0.001 0.000 0.281 399 K C -0.778 175.481 176.600 -0.569 0.000 1.079 399 K CA 0.178 56.204 56.287 -0.435 0.000 1.000 399 K CB -1.049 31.156 32.500 -0.493 0.000 1.038 399 K HN 0.250 nan 8.250 nan 0.000 0.430 400 F N -0.001 119.908 119.950 -0.068 0.000 2.238 400 F HA -0.154 4.373 4.527 0.001 0.000 0.515 400 F C 0.009 175.784 175.800 -0.043 0.000 1.271 400 F CA -0.550 57.405 58.000 -0.075 0.000 1.653 400 F CB -2.105 36.806 39.000 -0.150 0.000 2.600 400 F HN 0.665 nan 8.300 nan 0.000 0.723 401 N N 1.821 120.593 118.700 0.119 0.000 2.581 401 N HA 0.169 4.909 4.740 0.001 0.000 0.230 401 N C -0.135 175.435 175.510 0.099 0.000 1.310 401 N CA 0.277 53.377 53.050 0.083 0.000 0.886 401 N CB 0.006 38.516 38.487 0.039 0.000 1.205 401 N HN 0.544 nan 8.380 nan 0.000 0.488 402 L N 1.668 122.981 121.223 0.150 0.000 2.342 402 L HA 0.172 4.512 4.340 0.001 0.000 0.285 402 L C 0.733 177.724 176.870 0.201 0.000 1.095 402 L CA -0.838 54.095 54.840 0.155 0.000 0.843 402 L CB -0.086 42.070 42.059 0.161 0.000 1.201 402 L HN 0.398 nan 8.230 nan 0.000 0.445 403 N N 1.672 120.436 118.700 0.107 0.000 2.294 403 N HA -0.105 4.635 4.740 0.001 0.000 0.248 403 N C 1.008 176.614 175.510 0.160 0.000 1.300 403 N CA -0.232 52.832 53.050 0.023 0.000 0.925 403 N CB 0.386 38.847 38.487 -0.044 0.000 1.188 403 N HN 0.416 nan 8.380 nan 0.000 0.512 404 Y N 0.056 120.270 120.300 -0.142 0.000 2.014 404 Y HA -0.232 4.319 4.550 0.001 0.000 0.270 404 Y C 1.831 177.884 175.900 0.254 0.000 1.145 404 Y CA 2.294 60.486 58.100 0.153 0.000 1.106 404 Y CB -0.985 37.495 38.460 0.032 0.000 0.968 404 Y HN 0.742 nan 8.280 nan 0.000 0.484 405 E N 0.548 120.589 120.200 -0.265 0.000 2.136 405 E HA -0.278 4.072 4.350 0.001 0.000 0.208 405 E C 2.054 178.659 176.600 0.009 0.000 1.035 405 E CA 2.330 58.462 56.400 -0.447 0.000 0.838 405 E CB -0.294 28.904 29.700 -0.837 0.000 0.748 405 E HN 0.734 nan 8.360 nan 0.000 0.459 406 E N -0.055 120.167 120.200 0.038 0.000 2.017 406 E HA -0.176 4.174 4.350 0.001 0.000 0.193 406 E C 2.138 178.839 176.600 0.167 0.000 0.997 406 E CA 1.114 57.571 56.400 0.096 0.000 0.804 406 E CB -0.197 29.550 29.700 0.077 0.000 0.757 406 E HN 0.194 nan 8.360 nan 0.000 0.448 407 I N 0.875 121.582 120.570 0.228 0.000 2.185 407 I HA -0.316 3.855 4.170 0.001 0.000 0.246 407 I C 2.436 178.677 176.117 0.205 0.000 1.088 407 I CA 1.573 63.012 61.300 0.232 0.000 1.347 407 I CB -1.121 37.100 38.000 0.368 0.000 1.041 407 I HN 0.229 nan 8.210 nan 0.000 0.415 408 Y N 1.575 121.955 120.300 0.134 0.000 2.114 408 Y HA -0.267 4.283 4.550 0.001 0.000 0.282 408 Y C 2.595 178.536 175.900 0.069 0.000 1.165 408 Y CA 1.875 60.022 58.100 0.078 0.000 1.148 408 Y CB -0.213 38.220 38.460 -0.044 0.000 0.972 408 Y HN 0.005 nan 8.280 nan 0.000 0.504 409 I N -0.101 120.682 120.570 0.355 0.000 2.090 409 I HA -0.369 3.801 4.170 0.001 0.000 0.236 409 I C 2.331 178.504 176.117 0.094 0.000 1.064 409 I CA 1.673 63.112 61.300 0.231 0.000 1.324 409 I CB -0.633 37.484 38.000 0.195 0.000 1.044 409 I HN 0.237 nan 8.210 nan 0.000 0.399 410 L N 0.511 121.776 121.223 0.070 0.000 2.137 410 L HA -0.294 4.046 4.340 0.001 0.000 0.213 410 L C 2.251 179.117 176.870 -0.007 0.000 1.085 410 L CA 1.767 56.622 54.840 0.025 0.000 0.760 410 L CB -1.016 41.053 42.059 0.016 0.000 0.893 410 L HN 0.411 nan 8.230 nan 0.000 0.434 411 N N -0.690 117.991 118.700 -0.032 0.000 2.109 411 N HA -0.231 4.510 4.740 0.001 0.000 0.188 411 N C 2.095 177.546 175.510 -0.099 0.000 1.034 411 N CA 1.094 54.091 53.050 -0.089 0.000 0.846 411 N CB -0.196 38.205 38.487 -0.144 0.000 1.010 411 N HN 0.266 nan 8.380 nan 0.000 0.425 412 H N 0.355 119.277 119.070 -0.246 0.000 2.426 412 H HA -0.085 4.471 4.556 0.001 0.000 0.298 412 H C 1.901 177.165 175.328 -0.107 0.000 1.107 412 H CA 1.570 57.489 56.048 -0.215 0.000 1.298 412 H CB -0.140 29.496 29.762 -0.211 0.000 1.377 412 H HN 0.325 nan 8.280 nan 0.000 0.519 413 I N 0.058 120.687 120.570 0.098 0.000 2.193 413 I HA -0.266 3.905 4.170 0.001 0.000 0.240 413 I C 2.775 178.883 176.117 -0.016 0.000 1.084 413 I CA 0.640 61.970 61.300 0.050 0.000 1.365 413 I CB -0.265 37.747 38.000 0.020 0.000 1.064 413 I HN 0.174 nan 8.210 nan 0.000 0.410 414 L N 0.447 121.650 121.223 -0.033 0.000 2.127 414 L HA -0.174 4.166 4.340 0.001 0.000 0.211 414 L C 1.981 178.821 176.870 -0.050 0.000 1.089 414 L CA 1.375 56.189 54.840 -0.044 0.000 0.757 414 L CB -0.276 41.757 42.059 -0.044 0.000 0.899 414 L HN 0.205 nan 8.230 nan 0.000 0.434 415 R N -1.196 119.258 120.500 -0.077 0.000 2.449 415 R HA 0.091 4.432 4.340 0.001 0.000 0.262 415 R C 0.325 176.563 176.300 -0.104 0.000 1.006 415 R CA -0.179 55.871 56.100 -0.083 0.000 1.104 415 R CB 0.223 30.444 30.300 -0.132 0.000 1.206 415 R HN 0.041 nan 8.270 nan 0.000 0.538 416 S N -0.084 115.563 115.700 -0.089 0.000 2.509 416 S HA 0.168 4.639 4.470 0.001 0.000 0.297 416 S C 0.625 175.172 174.600 -0.088 0.000 1.118 416 S CA -0.681 57.470 58.200 -0.081 0.000 1.074 416 S CB 1.535 64.719 63.200 -0.027 0.000 1.038 416 S HN 0.060 nan 8.310 nan 0.000 0.498 417 E N 1.901 122.048 120.200 -0.089 0.000 2.076 417 E HA 0.041 4.392 4.350 0.001 0.000 0.190 417 E C 0.834 177.389 176.600 -0.075 0.000 0.979 417 E CA 0.827 57.159 56.400 -0.113 0.000 0.807 417 E CB -0.208 29.439 29.700 -0.089 0.000 0.761 417 E HN 0.694 nan 8.360 nan 0.000 0.454 418 S N 0.217 115.893 115.700 -0.040 0.000 2.603 418 S HA 0.212 4.683 4.470 0.001 0.000 0.268 418 S C 0.439 175.020 174.600 -0.031 0.000 1.317 418 S CA -0.624 57.566 58.200 -0.017 0.000 1.012 418 S CB 0.984 64.192 63.200 0.013 0.000 0.926 418 S HN -0.036 nan 8.310 nan 0.000 0.539 419 N N 0.553 119.235 118.700 -0.029 0.000 2.235 419 N HA 0.176 4.917 4.740 0.001 0.000 0.209 419 N C -0.569 174.874 175.510 -0.112 0.000 1.122 419 N CA 0.014 52.989 53.050 -0.124 0.000 0.845 419 N CB 0.321 38.706 38.487 -0.170 0.000 1.004 419 N HN 0.745 nan 8.380 nan 0.000 0.499 420 E N 1.054 121.283 120.200 0.050 0.000 2.274 420 E HA 0.319 4.669 4.350 0.001 0.000 0.269 420 E C -1.382 175.271 176.600 0.088 0.000 0.891 420 E CA -0.317 56.171 56.400 0.148 0.000 0.784 420 E CB 1.190 31.046 29.700 0.260 0.000 1.225 420 E HN 0.016 nan 8.360 nan 0.000 0.412 421 I N 1.840 122.455 120.570 0.075 0.000 2.934 421 I HA 0.334 4.504 4.170 0.001 0.000 0.306 421 I C -0.034 176.109 176.117 0.042 0.000 1.110 421 I CA -1.036 60.298 61.300 0.057 0.000 1.019 421 I CB 2.283 40.316 38.000 0.055 0.000 1.227 421 I HN 0.512 nan 8.210 nan 0.000 0.434 422 S N 1.105 116.822 115.700 0.029 0.000 2.509 422 S HA 0.201 4.672 4.470 0.001 0.000 0.297 422 S C 0.877 175.477 174.600 -0.001 0.000 1.118 422 S CA -0.290 57.921 58.200 0.019 0.000 1.074 422 S CB 1.790 65.003 63.200 0.021 0.000 1.038 422 S HN 0.737 nan 8.310 nan 0.000 0.498 423 S N 1.719 117.421 115.700 0.004 0.000 2.423 423 S HA -0.258 4.212 4.470 0.001 0.000 0.238 423 S C 1.688 176.285 174.600 -0.005 0.000 1.028 423 S CA 1.988 60.188 58.200 -0.000 0.000 1.000 423 S CB -0.659 62.548 63.200 0.011 0.000 0.797 423 S HN 0.850 nan 8.310 nan 0.000 0.487 424 K N 0.422 120.822 120.400 0.000 0.000 2.025 424 K HA -0.103 4.218 4.320 0.001 0.000 0.207 424 K C 2.204 178.800 176.600 -0.007 0.000 1.049 424 K CA 1.414 57.703 56.287 0.003 0.000 0.933 424 K CB -0.358 32.149 32.500 0.011 0.000 0.714 424 K HN 0.281 nan 8.250 nan 0.000 0.438 425 E N 1.137 121.333 120.200 -0.007 0.000 2.021 425 E HA -0.204 4.147 4.350 0.001 0.000 0.200 425 E C 2.031 178.582 176.600 -0.082 0.000 1.015 425 E CA 1.715 58.114 56.400 -0.002 0.000 0.824 425 E CB -0.307 29.408 29.700 0.025 0.000 0.762 425 E HN 0.436 nan 8.360 nan 0.000 0.454 426 I N 0.546 120.997 120.570 -0.198 0.000 2.700 426 I HA -0.241 3.929 4.170 0.001 0.000 0.261 426 I C 2.249 178.266 176.117 -0.166 0.000 1.219 426 I CA 0.830 61.969 61.300 -0.268 0.000 1.463 426 I CB -0.247 37.639 38.000 -0.189 0.000 1.092 426 I HN 0.028 nan 8.210 nan 0.000 0.452 427 A N 1.783 124.553 122.820 -0.083 0.000 1.901 427 A HA -0.091 4.230 4.320 0.001 0.000 0.210 427 A C 2.345 179.895 177.584 -0.056 0.000 1.208 427 A CA 0.831 52.839 52.037 -0.048 0.000 0.644 427 A CB -0.293 18.708 19.000 0.003 0.000 0.863 427 A HN 0.414 nan 8.150 nan 0.000 0.454 428 K N -0.662 119.721 120.400 -0.027 0.000 2.032 428 K HA -0.104 4.216 4.320 0.001 0.000 0.209 428 K C 0.271 176.861 176.600 -0.017 0.000 1.048 428 K CA 1.438 57.720 56.287 -0.008 0.000 0.927 428 K CB -0.804 31.704 32.500 0.013 0.000 0.712 428 K HN 0.311 nan 8.250 nan 0.000 0.441 429 C N 3.099 122.396 119.300 -0.004 0.000 2.349 429 C HA 0.440 4.901 4.460 0.001 0.000 0.348 429 C C -0.374 174.545 174.990 -0.118 0.000 1.223 429 C CA 0.021 59.065 59.018 0.043 0.000 1.746 429 C CB -0.820 27.051 27.740 0.217 0.000 2.360 429 C HN 0.690 nan 8.230 nan 0.000 0.533 430 S N 2.437 118.023 115.700 -0.191 0.000 2.711 430 S HA -0.102 4.369 4.470 0.001 0.000 0.856 430 S C -0.154 174.236 174.600 -0.351 0.000 0.760 430 S CA -0.443 57.428 58.200 -0.548 0.000 1.585 430 S CB -0.429 61.664 63.200 -1.845 0.000 1.138 430 S HN 0.765 nan 8.310 nan 0.000 0.365 431 E N 2.672 122.797 120.200 -0.124 0.000 2.445 431 E HA 0.070 4.420 4.350 0.001 0.000 0.204 431 E C 0.738 177.400 176.600 0.104 0.000 1.194 431 E CA 0.200 56.601 56.400 0.002 0.000 0.950 431 E CB -0.400 29.325 29.700 0.041 0.000 0.976 431 E HN 0.683 nan 8.360 nan 0.000 0.519 432 F N 1.514 121.378 119.950 -0.143 0.000 2.703 432 F HA -0.164 4.363 4.527 0.001 0.000 0.324 432 F C 1.462 177.226 175.800 -0.060 0.000 1.174 432 F CA 0.214 58.122 58.000 -0.152 0.000 1.367 432 F CB 0.467 39.325 39.000 -0.238 0.000 1.065 432 F HN -0.206 nan 8.300 nan 0.000 0.633 433 K N 2.700 123.176 120.400 0.127 0.000 2.213 433 K HA 0.231 4.551 4.320 0.001 0.000 0.270 433 K C -1.979 174.714 176.600 0.154 0.000 1.002 433 K CA -1.855 54.516 56.287 0.139 0.000 0.868 433 K CB 1.097 33.716 32.500 0.198 0.000 1.093 433 K HN 0.127 nan 8.250 nan 0.000 0.454 434 P HA -0.207 nan 4.420 nan 0.000 0.217 434 P C 1.134 178.514 177.300 0.133 0.000 1.151 434 P CA 1.147 64.315 63.100 0.114 0.000 0.849 434 P CB 0.021 31.779 31.700 0.096 0.000 0.787 435 Y N -1.132 119.187 120.300 0.031 0.000 2.145 435 Y HA -0.233 4.318 4.550 0.001 0.000 0.286 435 Y C 2.101 177.929 175.900 -0.120 0.000 1.145 435 Y CA 1.488 59.566 58.100 -0.037 0.000 1.148 435 Y CB -1.077 37.369 38.460 -0.024 0.000 0.981 435 Y HN -0.045 nan 8.280 nan 0.000 0.507 436 Y N -0.775 119.393 120.300 -0.220 0.000 2.286 436 Y HA -0.144 4.406 4.550 0.001 0.000 0.293 436 Y C 2.569 178.250 175.900 -0.366 0.000 1.124 436 Y CA 1.235 59.102 58.100 -0.388 0.000 1.178 436 Y CB -0.740 37.475 38.460 -0.409 0.000 1.010 436 Y HN 0.140 nan 8.280 nan 0.000 0.536 437 L N -0.558 120.594 121.223 -0.118 0.000 1.971 437 L HA -0.332 4.008 4.340 0.001 0.000 0.215 437 L C 2.157 178.984 176.870 -0.071 0.000 1.072 437 L CA 2.303 57.101 54.840 -0.069 0.000 0.758 437 L CB -0.649 41.446 42.059 0.060 0.000 0.889 437 L HN 0.248 nan 8.230 nan 0.000 0.433 438 T N -0.782 113.730 114.554 -0.071 0.000 2.708 438 T HA -0.266 4.084 4.350 0.001 0.000 0.266 438 T C 1.823 176.440 174.700 -0.137 0.000 1.037 438 T CA 1.755 63.810 62.100 -0.076 0.000 1.146 438 T CB -0.209 68.629 68.868 -0.049 0.000 0.865 438 T HN 0.290 nan 8.240 nan 0.000 0.435 439 K N 1.006 121.254 120.400 -0.253 0.000 2.103 439 K HA -0.055 4.266 4.320 0.001 0.000 0.207 439 K C 2.427 178.900 176.600 -0.211 0.000 1.048 439 K CA 1.206 57.304 56.287 -0.314 0.000 0.930 439 K CB -0.265 31.881 32.500 -0.590 0.000 0.716 439 K HN 0.307 nan 8.250 nan 0.000 0.444 440 A N 1.109 123.820 122.820 -0.182 0.000 1.872 440 A HA -0.067 4.254 4.320 0.001 0.000 0.214 440 A C 2.080 179.628 177.584 -0.059 0.000 1.187 440 A CA 0.995 52.963 52.037 -0.116 0.000 0.614 440 A CB -0.547 18.375 19.000 -0.130 0.000 0.826 440 A HN 0.283 nan 8.150 nan 0.000 0.442 441 L N -0.891 120.305 121.223 -0.045 0.000 2.042 441 L HA -0.264 4.076 4.340 0.001 0.000 0.210 441 L C 2.882 179.738 176.870 -0.025 0.000 1.076 441 L CA 1.787 56.617 54.840 -0.016 0.000 0.749 441 L CB -0.501 41.553 42.059 -0.008 0.000 0.893 441 L HN 0.448 nan 8.230 nan 0.000 0.432 442 Q N 0.548 120.319 119.800 -0.048 0.000 2.002 442 Q HA -0.224 4.117 4.340 0.001 0.000 0.204 442 Q C 2.209 178.183 176.000 -0.042 0.000 0.988 442 Q CA 1.721 57.495 55.803 -0.047 0.000 0.843 442 Q CB -0.184 28.511 28.738 -0.072 0.000 0.908 442 Q HN 0.091 nan 8.270 nan 0.000 0.420 443 K N -0.402 119.963 120.400 -0.059 0.000 2.107 443 K HA -0.204 4.117 4.320 0.001 0.000 0.211 443 K C 1.862 178.451 176.600 -0.017 0.000 1.049 443 K CA 1.476 57.736 56.287 -0.045 0.000 0.927 443 K CB -0.279 32.187 32.500 -0.056 0.000 0.714 443 K HN 0.205 nan 8.250 nan 0.000 0.452 444 L N 0.896 122.113 121.223 -0.009 0.000 2.131 444 L HA -0.056 4.285 4.340 0.001 0.000 0.206 444 L C 2.399 179.272 176.870 0.005 0.000 1.087 444 L CA 1.415 56.258 54.840 0.006 0.000 0.767 444 L CB -0.612 41.455 42.059 0.013 0.000 0.917 444 L HN 0.107 nan 8.230 nan 0.000 0.441 445 K N 0.354 120.754 120.400 0.000 0.000 2.009 445 K HA -0.239 4.082 4.320 0.001 0.000 0.210 445 K C 1.489 178.090 176.600 0.003 0.000 1.049 445 K CA 2.158 58.447 56.287 0.004 0.000 0.929 445 K CB -0.194 32.306 32.500 0.001 0.000 0.714 445 K HN 0.239 nan 8.250 nan 0.000 0.440 446 D N 0.598 120.995 120.400 -0.004 0.000 2.315 446 D HA -0.120 4.520 4.640 0.001 0.000 0.211 446 D C 0.429 176.730 176.300 0.002 0.000 0.977 446 D CA 0.679 54.677 54.000 -0.004 0.000 0.894 446 D CB 0.059 40.851 40.800 -0.012 0.000 0.910 446 D HN 0.169 nan 8.370 nan 0.000 0.490 447 L N 0.381 121.608 121.223 0.006 0.000 2.325 447 L HA 0.254 4.595 4.340 0.001 0.000 0.279 447 L C -0.252 176.626 176.870 0.013 0.000 1.054 447 L CA -0.886 53.962 54.840 0.013 0.000 0.804 447 L CB 1.048 43.120 42.059 0.020 0.000 1.200 447 L HN -0.353 nan 8.230 nan 0.000 0.436 448 K N 6.170 126.579 120.400 0.015 0.000 2.449 448 K HA 0.093 4.413 4.320 0.001 0.000 0.237 448 K C 0.322 176.930 176.600 0.013 0.000 1.265 448 K CA 0.168 56.463 56.287 0.014 0.000 1.193 448 K CB -0.284 32.224 32.500 0.014 0.000 1.515 448 K HN 0.516 nan 8.250 nan 0.000 0.259 449 L N -2.035 119.194 121.223 0.011 0.000 4.127 449 L HA 0.101 4.442 4.340 0.001 0.000 0.417 449 L C 0.541 177.409 176.870 -0.003 0.000 0.966 449 L CA 0.358 55.201 54.840 0.004 0.000 1.651 449 L CB -0.911 41.153 42.059 0.009 0.000 2.127 449 L HN 0.254 nan 8.230 nan 0.000 0.623 450 L N 1.576 122.801 121.223 0.003 0.000 2.551 450 L HA 0.180 4.521 4.340 0.001 0.000 0.228 450 L C 1.050 177.920 176.870 -0.000 0.000 1.153 450 L CA 1.696 56.536 54.840 0.001 0.000 0.851 450 L CB -0.295 41.770 42.059 0.009 0.000 0.959 450 L HN 0.762 nan 8.230 nan 0.000 0.451 451 S N 0.380 116.084 115.700 0.007 0.000 3.585 451 S HA -0.254 4.216 4.470 0.001 0.000 0.638 451 S C 0.246 174.881 174.600 0.059 0.000 2.340 451 S CA 0.941 59.157 58.200 0.026 0.000 2.517 451 S CB -0.673 62.520 63.200 -0.012 0.000 0.329 451 S HN 0.797 nan 8.310 nan 0.000 1.795 452 K N 1.137 121.606 120.400 0.114 0.000 2.319 452 K HA 0.465 4.786 4.320 0.001 0.000 0.265 452 K C -0.312 176.358 176.600 0.116 0.000 1.000 452 K CA 0.022 56.377 56.287 0.112 0.000 0.943 452 K CB 0.354 32.931 32.500 0.128 0.000 0.950 452 K HN 0.787 nan 8.250 nan 0.000 0.485 453 K N 0.872 121.317 120.400 0.074 0.000 2.498 453 K HA 0.465 4.786 4.320 0.001 0.000 0.254 453 K C -1.516 175.109 176.600 0.042 0.000 0.933 453 K CA -1.021 55.304 56.287 0.063 0.000 0.806 453 K CB 1.988 34.511 32.500 0.039 0.000 1.301 453 K HN 0.913 nan 8.250 nan 0.000 0.432 454 R N 0.675 121.195 120.500 0.034 0.000 2.644 454 R HA 0.321 4.662 4.340 0.001 0.000 0.257 454 R C -1.376 174.931 176.300 0.011 0.000 1.082 454 R CA -0.873 55.236 56.100 0.016 0.000 0.927 454 R CB 1.161 31.466 30.300 0.008 0.000 1.258 454 R HN 0.657 nan 8.270 nan 0.000 0.459 455 S N 3.070 118.774 115.700 0.006 0.000 3.116 455 S HA -0.147 4.324 4.470 0.001 0.000 0.373 455 S C 1.051 175.653 174.600 0.003 0.000 1.193 455 S CA -0.033 58.169 58.200 0.004 0.000 0.972 455 S CB -0.010 63.190 63.200 0.001 0.000 0.671 455 S HN 0.443 nan 8.310 nan 0.000 0.488 456 L N 2.117 123.344 121.223 0.005 0.000 2.347 456 L HA 0.055 4.396 4.340 0.001 0.000 0.172 456 L C 1.482 178.352 176.870 0.000 0.000 1.009 456 L CA 0.928 55.771 54.840 0.005 0.000 0.974 456 L CB -0.128 41.936 42.059 0.007 0.000 1.427 456 L HN 0.735 nan 8.230 nan 0.000 0.507 457 Q N -0.987 118.812 119.800 -0.000 0.000 2.606 457 Q HA 0.019 4.360 4.340 0.001 0.000 0.215 457 Q C 1.485 177.485 176.000 -0.000 0.000 0.908 457 Q CA 0.639 56.440 55.803 -0.003 0.000 0.908 457 Q CB -0.051 28.684 28.738 -0.004 0.000 1.120 457 Q HN 0.637 nan 8.270 nan 0.000 0.628 458 D N 1.795 122.196 120.400 0.002 0.000 2.119 458 D HA -0.154 4.486 4.640 0.001 0.000 0.199 458 D C 1.073 177.376 176.300 0.004 0.000 0.987 458 D CA 1.749 55.751 54.000 0.003 0.000 0.858 458 D CB 0.025 40.828 40.800 0.005 0.000 1.008 458 D HN 0.369 nan 8.370 nan 0.000 0.450 459 E N -1.120 119.083 120.200 0.006 0.000 2.678 459 E HA 0.462 4.812 4.350 0.001 0.000 0.204 459 E C 0.097 176.701 176.600 0.007 0.000 0.743 459 E CA -0.798 55.606 56.400 0.007 0.000 1.082 459 E CB 0.594 30.299 29.700 0.008 0.000 1.721 459 E HN -0.235 nan 8.360 nan 0.000 0.390 460 R N 0.369 120.874 120.500 0.008 0.000 2.702 460 R HA 0.198 4.538 4.340 0.001 0.000 0.314 460 R C -0.245 176.062 176.300 0.011 0.000 1.152 460 R CA -0.021 56.084 56.100 0.009 0.000 1.097 460 R CB -0.952 29.354 30.300 0.009 0.000 1.343 460 R HN 0.444 nan 8.270 nan 0.000 0.575 461 T N 0.403 114.964 114.554 0.011 0.000 3.667 461 T HA 0.071 4.422 4.350 0.001 0.000 0.240 461 T C 0.111 174.819 174.700 0.013 0.000 0.919 461 T CA -0.088 62.019 62.100 0.013 0.000 0.928 461 T CB -0.595 68.281 68.868 0.013 0.000 1.151 461 T HN -0.051 nan 8.240 nan 0.000 0.644 462 V N 2.092 122.014 119.914 0.013 0.000 3.099 462 V HA -0.194 3.926 4.120 0.001 0.000 0.272 462 V C 0.766 176.873 176.094 0.022 0.000 1.559 462 V CA 0.342 62.651 62.300 0.015 0.000 1.518 462 V CB -0.361 31.470 31.823 0.013 0.000 0.834 462 V HN 0.464 nan 8.190 nan 0.000 0.466 463 I N 6.427 127.013 120.570 0.028 0.000 2.395 463 I HA 0.291 4.461 4.170 0.001 0.000 0.289 463 I C 0.079 176.235 176.117 0.065 0.000 1.023 463 I CA 0.488 61.814 61.300 0.043 0.000 1.350 463 I CB 1.533 39.558 38.000 0.041 0.000 1.409 463 I HN 0.376 nan 8.210 nan 0.000 0.507 464 V N 8.367 128.324 119.914 0.073 0.000 2.370 464 V HA 0.280 4.401 4.120 0.001 0.000 0.279 464 V C -0.746 175.429 176.094 0.134 0.000 1.029 464 V CA -0.719 61.629 62.300 0.081 0.000 0.870 464 V CB 0.928 32.776 31.823 0.041 0.000 0.984 464 V HN 0.511 nan 8.190 nan 0.000 0.451 465 Y N 4.544 124.847 120.300 0.005 0.000 2.429 465 Y HA 0.751 5.302 4.550 0.001 0.000 0.342 465 Y C -0.544 175.359 175.900 0.005 0.000 1.004 465 Y CA -0.875 57.228 58.100 0.004 0.000 1.075 465 Y CB 2.080 40.541 38.460 0.002 0.000 1.214 465 Y HN 0.398 nan 8.280 nan 0.000 0.455 466 V N 5.357 124.846 119.914 -0.708 0.000 2.588 466 V HA 0.350 4.471 4.120 0.001 0.000 0.304 466 V C 0.184 175.882 176.094 -0.660 0.000 1.042 466 V CA -0.814 61.207 62.300 -0.465 0.000 0.877 466 V CB 1.617 33.283 31.823 -0.261 0.000 0.996 466 V HN 0.991 nan 8.190 nan 0.000 0.425 467 T N 2.170 116.528 114.554 -0.327 0.000 4.483 467 T HA -0.045 4.305 4.350 0.001 0.000 0.446 467 T C 0.815 175.415 174.700 -0.166 0.000 1.072 467 T CA 0.898 62.886 62.100 -0.185 0.000 1.041 467 T CB 0.270 69.109 68.868 -0.047 0.000 1.422 467 T HN 0.889 nan 8.240 nan 0.000 0.476 468 D N -0.932 119.424 120.400 -0.074 0.000 2.482 468 D HA 0.077 4.717 4.640 0.001 0.000 0.251 468 D C 2.186 178.460 176.300 -0.043 0.000 1.073 468 D CA 0.673 54.639 54.000 -0.058 0.000 0.892 468 D CB 0.057 40.841 40.800 -0.026 0.000 1.202 468 D HN 0.593 nan 8.370 nan 0.000 0.496 469 T N -2.167 112.369 114.554 -0.030 0.000 3.057 469 T HA 0.033 4.383 4.350 0.001 0.000 0.254 469 T C 1.746 176.431 174.700 -0.025 0.000 1.094 469 T CA 0.510 62.598 62.100 -0.019 0.000 1.088 469 T CB 0.248 69.112 68.868 -0.007 0.000 0.934 469 T HN -0.123 nan 8.240 nan 0.000 0.497 470 Q N 1.612 121.387 119.800 -0.042 0.000 2.020 470 Q HA 0.177 4.517 4.340 0.001 0.000 0.198 470 Q C 2.250 178.219 176.000 -0.051 0.000 0.974 470 Q CA 1.410 57.185 55.803 -0.046 0.000 0.829 470 Q CB -0.212 28.482 28.738 -0.075 0.000 0.894 470 Q HN 0.547 nan 8.270 nan 0.000 0.433 471 K N -0.828 119.529 120.400 -0.071 0.000 2.442 471 K HA -0.059 4.262 4.320 0.001 0.000 0.198 471 K C 1.480 178.054 176.600 -0.043 0.000 1.044 471 K CA 0.881 57.130 56.287 -0.064 0.000 0.948 471 K CB -0.048 32.403 32.500 -0.082 0.000 0.762 471 K HN 0.263 nan 8.250 nan 0.000 0.472 472 A N 0.751 123.551 122.820 -0.035 0.000 1.975 472 A HA -0.036 4.285 4.320 0.001 0.000 0.215 472 A C 1.563 179.138 177.584 -0.016 0.000 1.170 472 A CA 0.858 52.882 52.037 -0.022 0.000 0.656 472 A CB -0.141 18.848 19.000 -0.017 0.000 0.821 472 A HN 0.279 nan 8.150 nan 0.000 0.449 473 N N 0.043 118.734 118.700 -0.015 0.000 2.376 473 N HA 0.057 4.798 4.740 0.001 0.000 0.177 473 N C 1.549 177.052 175.510 -0.012 0.000 1.024 473 N CA 0.867 53.913 53.050 -0.006 0.000 0.893 473 N CB -0.138 38.348 38.487 -0.000 0.000 0.980 473 N HN 0.516 nan 8.380 nan 0.000 0.439 474 I N 0.883 121.440 120.570 -0.021 0.000 2.439 474 I HA -0.227 3.943 4.170 0.001 0.000 0.251 474 I C 2.533 178.628 176.117 -0.036 0.000 1.139 474 I CA 0.857 62.140 61.300 -0.027 0.000 1.438 474 I CB -0.063 37.920 38.000 -0.029 0.000 1.085 474 I HN 0.046 nan 8.210 nan 0.000 0.427 475 Q N 1.916 121.698 119.800 -0.031 0.000 2.016 475 Q HA -0.172 4.169 4.340 0.001 0.000 0.200 475 Q C 2.064 178.045 176.000 -0.031 0.000 0.978 475 Q CA 1.754 57.539 55.803 -0.031 0.000 0.833 475 Q CB -0.109 28.615 28.738 -0.022 0.000 0.895 475 Q HN 0.261 nan 8.270 nan 0.000 0.427 476 K N -0.159 120.230 120.400 -0.019 0.000 2.281 476 K HA -0.159 4.161 4.320 0.001 0.000 0.203 476 K C 1.943 178.530 176.600 -0.021 0.000 1.046 476 K CA 1.162 57.443 56.287 -0.009 0.000 0.938 476 K CB -0.199 32.306 32.500 0.007 0.000 0.737 476 K HN 0.242 nan 8.250 nan 0.000 0.458 477 L N 0.846 122.042 121.223 -0.046 0.000 2.127 477 L HA 0.004 4.344 4.340 0.001 0.000 0.203 477 L C 1.916 178.665 176.870 -0.203 0.000 1.080 477 L CA 1.140 55.915 54.840 -0.108 0.000 0.768 477 L CB -0.065 41.940 42.059 -0.090 0.000 0.924 477 L HN 0.043 nan 8.230 nan 0.000 0.444 478 I N -0.903 119.585 120.570 -0.137 0.000 2.179 478 I HA -0.291 3.880 4.170 0.001 0.000 0.242 478 I C 2.350 178.395 176.117 -0.121 0.000 1.088 478 I CA 1.432 62.650 61.300 -0.138 0.000 1.357 478 I CB -0.333 37.611 38.000 -0.092 0.000 1.051 478 I HN 0.215 nan 8.210 nan 0.000 0.409 479 S N -0.038 115.616 115.700 -0.077 0.000 2.400 479 S HA -0.253 4.218 4.470 0.001 0.000 0.232 479 S C 1.844 176.424 174.600 -0.034 0.000 1.025 479 S CA 1.440 59.613 58.200 -0.045 0.000 0.993 479 S CB -0.261 62.927 63.200 -0.021 0.000 0.808 479 S HN 0.435 nan 8.310 nan 0.000 0.478 480 E N 0.726 120.886 120.200 -0.066 0.000 2.016 480 E HA -0.125 4.225 4.350 0.001 0.000 0.190 480 E C 1.629 178.156 176.600 -0.122 0.000 0.985 480 E CA 1.118 57.499 56.400 -0.031 0.000 0.802 480 E CB -0.089 29.609 29.700 -0.002 0.000 0.762 480 E HN 0.455 nan 8.360 nan 0.000 0.448 481 L N -0.142 120.803 121.223 -0.464 0.000 2.610 481 L HA 0.160 4.501 4.340 0.001 0.000 0.232 481 L C 1.581 178.397 176.870 -0.091 0.000 1.149 481 L CA 1.185 55.689 54.840 -0.560 0.000 0.872 481 L CB -0.466 41.074 42.059 -0.866 0.000 0.992 481 L HN 0.044 nan 8.230 nan 0.000 0.447 482 E N 0.386 120.561 120.200 -0.041 0.000 2.478 482 E HA -0.073 4.278 4.350 0.001 0.000 0.194 482 E C 1.562 178.220 176.600 0.097 0.000 1.045 482 E CA 0.143 56.547 56.400 0.006 0.000 0.868 482 E CB 0.166 29.836 29.700 -0.051 0.000 0.885 482 E HN 0.676 nan 8.360 nan 0.000 0.505 483 E N -0.578 119.743 120.200 0.201 0.000 2.285 483 E HA -0.126 4.224 4.350 0.001 0.000 0.194 483 E C 0.622 177.398 176.600 0.294 0.000 0.997 483 E CA 0.398 56.935 56.400 0.229 0.000 0.845 483 E CB 0.137 29.996 29.700 0.265 0.000 0.782 483 E HN 0.374 nan 8.360 nan 0.000 0.491 484 Y N 0.187 120.542 120.300 0.093 0.000 2.578 484 Y HA 0.040 4.590 4.550 0.001 0.000 0.297 484 Y C 1.741 177.712 175.900 0.118 0.000 1.176 484 Y CA 0.283 58.449 58.100 0.109 0.000 1.315 484 Y CB -0.155 38.384 38.460 0.131 0.000 1.031 484 Y HN 0.139 nan 8.280 nan 0.000 0.524 485 I N -3.569 117.124 120.570 0.206 0.000 4.541 485 I HA 0.230 4.401 4.170 0.001 0.000 0.337 485 I C 0.556 176.675 176.117 0.004 0.000 1.338 485 I CA -0.496 60.848 61.300 0.073 0.000 1.244 485 I CB 0.109 38.091 38.000 -0.030 0.000 1.417 485 I HN -0.313 nan 8.210 nan 0.000 0.501 486 K N 3.667 124.077 120.400 0.017 0.000 2.402 486 K HA 0.017 4.337 4.320 0.001 0.000 0.279 486 K C -0.346 176.240 176.600 -0.025 0.000 1.082 486 K CA 0.673 56.950 56.287 -0.016 0.000 1.080 486 K CB -0.116 32.380 32.500 -0.007 0.000 0.899 486 K HN 0.534 nan 8.250 nan 0.000 0.469 487 N N 0.000 118.676 118.700 -0.040 0.000 1.763 487 N HA 0.000 4.740 4.740 0.001 0.000 0.220 487 N CA 0.000 53.028 53.050 -0.036 0.000 0.885 487 N CB 0.000 38.466 38.487 -0.036 0.000 1.341 487 N HN 0.000 nan 8.380 nan 0.000 0.667