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 3hlm_1_A DATA FIRST_RESID 30 DATA SEQUENCE SSWWTHVEMG PPDPILGVTE AFKRDTNSKK MNLGVGAYRD DNGKPYVLPS DATA SEQUENCE VRKAEAQIAA KNLDKEYLPI GGLAEFCKAS AELALGENNE VLKSGRFVTV DATA SEQUENCE QTISGTGALR VGASFLQRFF KFSRDVFLPK PSWGNHTPIF RDAGMQLQGY DATA SEQUENCE RYYDPKTCGF DFSGALEDIS KIPEQSVLLL HACAHNPTGV DPRPEQWKEI DATA SEQUENCE ASVVKKKNLF AFFDMAYQGF ASGDGDKDAW AVRHFIEQGI NVCLCQSYAX DATA SEQUENCE NMGLYGERVG AFTVVCKDAE EAKRVESQLK ILIRPLYSNP PLNGARIAAT DATA SEQUENCE ILTSPDLRKQ WLQEVKGMAD RIISMRTQLV SNLKKEGSSH NWQHITDQIG DATA SEQUENCE MFCFTGLKPE QVERLTKEFS VYMTKDGRIS VAGVTSGNVG YLAHAIHQVT DATA SEQUENCE K 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 30 S HA 0.000 nan 4.470 nan 0.000 0.327 30 S C 0.000 174.473 174.600 -0.211 0.000 1.055 30 S CA 0.000 58.115 58.200 -0.142 0.000 1.107 30 S CB 0.000 63.107 63.200 -0.155 0.000 0.593 31 S N -1.598 113.932 115.700 -0.284 0.000 2.611 31 S HA 0.447 4.929 4.470 0.020 0.000 0.270 31 S C -1.226 173.103 174.600 -0.451 0.000 1.131 31 S CA -0.352 57.635 58.200 -0.355 0.000 0.826 31 S CB -0.067 63.057 63.200 -0.127 0.000 1.095 31 S HN 0.792 nan 8.310 nan 0.000 0.461 32 W N 1.066 122.098 121.300 -0.446 0.000 2.374 32 W HA 0.095 4.767 4.660 0.019 0.000 0.288 32 W C 0.972 177.063 176.519 -0.713 0.000 1.218 32 W CA 0.681 57.500 57.345 -0.876 0.000 1.245 32 W CB -0.059 28.424 29.460 -1.628 0.000 1.126 32 W HN 0.715 nan 8.180 nan 0.000 0.545 33 W N -1.212 120.254 121.300 0.276 0.000 2.818 33 W HA 0.266 4.938 4.660 0.020 0.000 0.403 33 W C 1.543 178.067 176.519 0.009 0.000 0.991 33 W CA -0.162 57.245 57.345 0.104 0.000 1.925 33 W CB -0.703 28.782 29.460 0.040 0.000 1.166 33 W HN -0.397 nan 8.180 nan 0.000 0.605 34 T N 0.038 114.734 114.554 0.237 0.000 2.778 34 T HA -0.294 4.068 4.350 0.020 0.000 0.269 34 T C 1.268 176.062 174.700 0.157 0.000 1.050 34 T CA 2.267 64.462 62.100 0.157 0.000 1.137 34 T CB -0.354 68.573 68.868 0.100 0.000 0.860 34 T HN 0.539 nan 8.240 nan 0.000 0.468 35 H N -0.819 118.324 119.070 0.122 0.000 2.539 35 H HA 0.479 5.046 4.556 0.019 0.000 0.269 35 H C 0.262 175.664 175.328 0.123 0.000 0.980 35 H CA -0.366 55.743 56.048 0.102 0.000 1.152 35 H CB -0.271 29.546 29.762 0.092 0.000 1.407 35 H HN 0.080 nan 8.280 nan 0.000 0.564 36 V N 3.337 123.022 119.914 -0.381 0.000 2.415 36 V HA 0.000 4.132 4.120 0.020 0.000 0.267 36 V C 0.256 176.304 176.094 -0.076 0.000 1.042 36 V CA -0.228 61.931 62.300 -0.235 0.000 1.000 36 V CB 0.235 31.945 31.823 -0.189 0.000 1.015 36 V HN 0.509 nan 8.190 nan 0.000 0.478 37 E N 4.057 124.233 120.200 -0.039 0.000 2.373 37 E HA 0.298 4.660 4.350 0.020 0.000 0.263 37 E C -0.066 176.521 176.600 -0.023 0.000 1.073 37 E CA -0.964 55.427 56.400 -0.014 0.000 0.894 37 E CB 0.816 30.518 29.700 0.003 0.000 1.008 37 E HN 0.516 nan 8.360 nan 0.000 0.420 38 M N 2.195 121.787 119.600 -0.014 0.000 2.284 38 M HA 0.063 4.554 4.480 0.020 0.000 0.351 38 M C 0.256 176.545 176.300 -0.017 0.000 1.443 38 M CA 0.375 55.665 55.300 -0.017 0.000 1.031 38 M CB 0.336 32.932 32.600 -0.007 0.000 1.893 38 M HN 0.577 nan 8.290 nan 0.000 0.456 39 G N 5.950 114.735 108.800 -0.025 0.000 2.636 39 G HA2 0.463 4.435 3.960 0.020 0.000 0.246 39 G HA3 0.463 4.435 3.960 0.020 0.000 0.246 39 G C -2.394 172.496 174.900 -0.017 0.000 1.216 39 G CA -1.066 44.020 45.100 -0.024 0.000 0.854 39 G HN 0.697 nan 8.290 nan 0.000 0.572 40 P HA 0.245 nan 4.420 nan 0.000 0.274 40 P C -2.186 175.108 177.300 -0.010 0.000 1.231 40 P CA -0.976 62.117 63.100 -0.011 0.000 0.790 40 P CB 0.074 31.768 31.700 -0.011 0.000 0.951 41 P HA 0.047 nan 4.420 nan 0.000 0.268 41 P C -0.352 176.947 177.300 -0.002 0.000 1.204 41 P CA 0.137 63.237 63.100 0.000 0.000 0.768 41 P CB 0.388 32.093 31.700 0.008 0.000 0.842 42 D N 4.204 124.604 120.400 -0.001 0.000 2.338 42 D HA 0.061 4.713 4.640 0.020 0.000 0.255 42 D C -1.425 174.880 176.300 0.010 0.000 1.237 42 D CA -2.092 51.907 54.000 -0.003 0.000 0.883 42 D CB 0.721 41.519 40.800 -0.003 0.000 1.087 42 D HN 0.104 nan 8.370 nan 0.000 0.485 43 P HA -0.114 nan 4.420 nan 0.000 0.215 43 P C 1.779 179.100 177.300 0.036 0.000 1.157 43 P CA 0.877 63.990 63.100 0.022 0.000 0.868 43 P CB 0.280 31.990 31.700 0.016 0.000 0.788 44 I N -1.332 119.257 120.570 0.031 0.000 2.226 44 I HA -0.217 3.965 4.170 0.020 0.000 0.245 44 I C 2.366 178.511 176.117 0.048 0.000 1.100 44 I CA 0.993 62.320 61.300 0.046 0.000 1.374 44 I CB -0.694 37.337 38.000 0.052 0.000 1.057 44 I HN -0.093 nan 8.210 nan 0.000 0.413 45 L N 1.261 122.506 121.223 0.037 0.000 2.079 45 L HA -0.134 4.218 4.340 0.020 0.000 0.210 45 L C 2.366 179.259 176.870 0.039 0.000 1.081 45 L CA 2.149 57.009 54.840 0.033 0.000 0.752 45 L CB -1.046 41.027 42.059 0.023 0.000 0.896 45 L HN 0.204 nan 8.230 nan 0.000 0.433 46 G N -1.399 107.427 108.800 0.045 0.000 2.421 46 G HA2 -0.215 3.757 3.960 0.020 0.000 0.216 46 G HA3 -0.215 3.757 3.960 0.020 0.000 0.216 46 G C 1.567 176.517 174.900 0.082 0.000 1.171 46 G CA 1.019 46.152 45.100 0.056 0.000 0.775 46 G HN 0.304 nan 8.290 nan 0.000 0.543 47 V N 0.730 120.705 119.914 0.102 0.000 2.287 47 V HA -0.219 3.913 4.120 0.020 0.000 0.248 47 V C 3.146 179.295 176.094 0.093 0.000 1.053 47 V CA 2.457 64.856 62.300 0.165 0.000 1.027 47 V CB -0.964 30.960 31.823 0.168 0.000 0.646 47 V HN 0.393 nan 8.190 nan 0.000 0.447 48 T N -0.824 113.759 114.554 0.048 0.000 2.720 48 T HA -0.234 4.128 4.350 0.020 0.000 0.268 48 T C 1.863 176.592 174.700 0.048 0.000 1.037 48 T CA 1.913 64.023 62.100 0.017 0.000 1.144 48 T CB -0.208 68.663 68.868 0.005 0.000 0.864 48 T HN 0.584 nan 8.240 nan 0.000 0.444 49 E N 0.299 120.520 120.200 0.035 0.000 2.107 49 E HA 0.015 4.376 4.350 0.020 0.000 0.191 49 E C 2.495 179.089 176.600 -0.009 0.000 0.982 49 E CA 0.725 57.139 56.400 0.022 0.000 0.809 49 E CB -0.158 29.555 29.700 0.022 0.000 0.756 49 E HN 0.450 nan 8.360 nan 0.000 0.459 50 A N 1.078 123.896 122.820 -0.003 0.000 1.883 50 A HA -0.239 4.093 4.320 0.020 0.000 0.217 50 A C 2.004 179.406 177.584 -0.303 0.000 1.186 50 A CA 1.472 53.498 52.037 -0.018 0.000 0.624 50 A CB -0.934 18.177 19.000 0.185 0.000 0.822 50 A HN 0.429 nan 8.150 nan 0.000 0.444 51 F N 0.811 120.255 119.950 -0.843 0.000 2.120 51 F HA -0.224 4.315 4.527 0.019 0.000 0.300 51 F C 2.131 177.692 175.800 -0.399 0.000 1.095 51 F CA 2.362 59.747 58.000 -1.025 0.000 1.249 51 F CB -0.138 38.392 39.000 -0.784 0.000 0.995 51 F HN 0.144 nan 8.300 nan 0.000 0.480 52 K N -0.078 120.202 120.400 -0.200 0.000 2.148 52 K HA -0.101 4.231 4.320 0.020 0.000 0.204 52 K C 1.995 178.448 176.600 -0.246 0.000 1.050 52 K CA 1.238 57.392 56.287 -0.221 0.000 0.942 52 K CB -0.216 32.282 32.500 -0.002 0.000 0.724 52 K HN 0.277 nan 8.250 nan 0.000 0.446 53 R N 0.967 121.361 120.500 -0.178 0.000 2.323 53 R HA -0.005 4.346 4.340 0.020 0.000 0.198 53 R C 0.106 176.330 176.300 -0.127 0.000 0.988 53 R CA 0.133 56.162 56.100 -0.119 0.000 1.041 53 R CB 0.053 30.320 30.300 -0.055 0.000 0.926 53 R HN 0.117 nan 8.270 nan 0.000 0.476 54 D N 0.291 120.563 120.400 -0.213 0.000 2.249 54 D HA -0.008 4.643 4.640 0.020 0.000 0.246 54 D C 0.918 177.131 176.300 -0.144 0.000 1.114 54 D CA 0.042 53.969 54.000 -0.121 0.000 0.854 54 D CB 1.626 42.396 40.800 -0.050 0.000 1.132 54 D HN 0.080 nan 8.370 nan 0.000 0.461 55 T N 0.972 115.480 114.554 -0.075 0.000 3.085 55 T HA -0.072 4.290 4.350 0.020 0.000 0.263 55 T C 1.012 175.676 174.700 -0.060 0.000 1.127 55 T CA -0.434 61.622 62.100 -0.074 0.000 1.103 55 T CB -0.138 68.701 68.868 -0.048 0.000 0.921 55 T HN 0.262 nan 8.240 nan 0.000 0.510 56 N N 2.845 121.525 118.700 -0.033 0.000 2.359 56 N HA -0.034 4.718 4.740 0.020 0.000 0.261 56 N C 1.266 176.752 175.510 -0.040 0.000 1.267 56 N CA 0.651 53.693 53.050 -0.014 0.000 0.864 56 N CB 1.068 39.578 38.487 0.039 0.000 1.063 56 N HN 0.439 nan 8.380 nan 0.000 0.474 57 S N 3.431 119.102 115.700 -0.049 0.000 2.481 57 S HA 0.008 4.490 4.470 0.020 0.000 0.231 57 S C 1.097 175.650 174.600 -0.079 0.000 0.996 57 S CA 0.542 58.705 58.200 -0.062 0.000 0.942 57 S CB 0.070 63.236 63.200 -0.058 0.000 0.768 57 S HN 0.527 nan 8.310 nan 0.000 0.520 58 K N 1.893 122.231 120.400 -0.104 0.000 2.444 58 K HA 0.119 4.451 4.320 0.020 0.000 0.193 58 K C 0.597 177.173 176.600 -0.041 0.000 1.024 58 K CA 0.122 56.270 56.287 -0.231 0.000 1.077 58 K CB -0.024 32.178 32.500 -0.496 0.000 0.833 58 K HN 0.759 nan 8.250 nan 0.000 0.517 59 K N 0.539 120.996 120.400 0.096 0.000 2.380 59 K HA 0.192 4.524 4.320 0.020 0.000 0.267 59 K C -0.191 176.665 176.600 0.427 0.000 0.990 59 K CA 0.218 56.680 56.287 0.291 0.000 0.946 59 K CB 0.650 33.254 32.500 0.174 0.000 0.937 59 K HN -0.184 nan 8.250 nan 0.000 0.491 60 M N 1.806 121.762 119.600 0.593 0.000 2.446 60 M HA 0.180 4.672 4.480 0.020 0.000 0.294 60 M C -1.275 175.221 176.300 0.326 0.000 1.158 60 M CA -0.846 54.720 55.300 0.443 0.000 0.899 60 M CB 2.447 35.227 32.600 0.301 0.000 1.687 60 M HN 0.709 nan 8.290 nan 0.000 0.455 61 N N 3.384 121.968 118.700 -0.193 0.000 2.558 61 N HA 0.387 5.139 4.740 0.020 0.000 0.242 61 N C -0.850 174.526 175.510 -0.223 0.000 0.979 61 N CA -0.151 52.562 53.050 -0.562 0.000 0.931 61 N CB 0.596 38.269 38.487 -1.357 0.000 1.122 61 N HN 0.730 nan 8.380 nan 0.000 0.508 62 L N 1.812 123.006 121.223 -0.048 0.000 2.818 62 L HA 0.382 4.734 4.340 0.020 0.000 0.243 62 L C 1.433 178.336 176.870 0.056 0.000 1.185 62 L CA -0.078 54.766 54.840 0.007 0.000 0.988 62 L CB 0.593 42.677 42.059 0.041 0.000 1.292 62 L HN 0.552 nan 8.230 nan 0.000 0.519 63 G N -0.509 108.306 108.800 0.025 0.000 3.192 63 G HA2 0.048 4.020 3.960 0.020 0.000 0.239 63 G HA3 0.048 4.020 3.960 0.020 0.000 0.239 63 G C 0.446 175.394 174.900 0.080 0.000 1.084 63 G CA 0.016 45.164 45.100 0.080 0.000 0.784 63 G HN 0.056 nan 8.290 nan 0.000 0.540 64 V N 1.379 121.294 119.914 0.002 0.000 2.673 64 V HA 0.501 4.633 4.120 0.020 0.000 0.303 64 V C 1.162 177.324 176.094 0.113 0.000 1.046 64 V CA 0.879 63.176 62.300 -0.005 0.000 1.126 64 V CB 1.360 33.120 31.823 -0.104 0.000 0.934 64 V HN 0.130 nan 8.190 nan 0.000 0.487 65 G N 4.900 113.788 108.800 0.146 0.000 4.098 65 G HA2 0.694 4.666 3.960 0.020 0.000 0.300 65 G HA3 0.694 4.666 3.960 0.020 0.000 0.300 65 G C -0.102 174.941 174.900 0.238 0.000 1.187 65 G CA 0.467 45.758 45.100 0.319 0.000 0.964 65 G HN 1.389 nan 8.290 nan 0.000 0.559 66 A N -0.387 122.491 122.820 0.096 0.000 2.604 66 A HA 0.579 4.910 4.320 0.020 0.000 0.295 66 A C -1.388 176.248 177.584 0.087 0.000 1.067 66 A CA -0.840 51.203 52.037 0.009 0.000 0.683 66 A CB 0.944 19.670 19.000 -0.458 0.000 1.281 66 A HN 0.322 nan 8.150 nan 0.000 0.407 67 Y N 2.088 122.510 120.300 0.203 0.000 2.712 67 Y HA 0.390 4.951 4.550 0.019 0.000 0.333 67 Y C 0.380 176.362 175.900 0.136 0.000 1.225 67 Y CA 0.869 59.134 58.100 0.275 0.000 1.499 67 Y CB 0.473 39.240 38.460 0.511 0.000 1.288 67 Y HN 0.590 nan 8.280 nan 0.000 0.575 68 R N 4.454 124.515 120.500 -0.733 0.000 2.670 68 R HA 0.227 4.579 4.340 0.020 0.000 0.289 68 R C -0.628 175.150 176.300 -0.870 0.000 0.965 68 R CA -0.929 54.837 56.100 -0.556 0.000 0.899 68 R CB 1.178 31.300 30.300 -0.296 0.000 1.173 68 R HN 0.846 nan 8.270 nan 0.000 0.456 69 D N -0.472 119.714 120.400 -0.356 0.000 2.414 69 D HA -0.024 4.628 4.640 0.020 0.000 0.259 69 D C 0.444 176.651 176.300 -0.155 0.000 1.269 69 D CA -0.364 53.518 54.000 -0.196 0.000 1.028 69 D CB 0.440 41.194 40.800 -0.076 0.000 1.093 69 D HN 0.409 nan 8.370 nan 0.000 0.545 70 D N -1.991 118.354 120.400 -0.091 0.000 2.309 70 D HA -0.095 4.557 4.640 0.020 0.000 0.212 70 D C 0.361 176.634 176.300 -0.046 0.000 0.968 70 D CA 0.889 54.850 54.000 -0.065 0.000 0.882 70 D CB -0.231 40.543 40.800 -0.043 0.000 0.918 70 D HN 0.429 nan 8.370 nan 0.000 0.503 71 N N -1.080 117.599 118.700 -0.036 0.000 2.251 71 N HA 0.250 5.001 4.740 0.020 0.000 0.217 71 N C 0.621 176.121 175.510 -0.016 0.000 1.124 71 N CA 0.316 53.356 53.050 -0.016 0.000 0.843 71 N CB 1.222 39.709 38.487 -0.000 0.000 1.024 71 N HN 0.059 nan 8.380 nan 0.000 0.501 72 G N 1.073 109.844 108.800 -0.047 0.000 2.246 72 G HA2 -0.270 3.701 3.960 0.020 0.000 0.273 72 G HA3 -0.270 3.701 3.960 0.020 0.000 0.273 72 G C -0.426 174.453 174.900 -0.034 0.000 1.055 72 G CA 0.143 45.210 45.100 -0.054 0.000 0.851 72 G HN 0.097 nan 8.290 nan 0.000 0.500 73 K N -0.091 120.295 120.400 -0.023 0.000 2.259 73 K HA 0.548 4.880 4.320 0.020 0.000 0.252 73 K C -2.442 174.189 176.600 0.053 0.000 0.936 73 K CA -2.456 53.843 56.287 0.020 0.000 0.810 73 K CB 1.761 34.289 32.500 0.046 0.000 1.143 73 K HN -0.055 nan 8.250 nan 0.000 0.427 74 P HA -0.076 nan 4.420 nan 0.000 0.266 74 P C -0.940 176.509 177.300 0.247 0.000 1.193 74 P CA 0.274 63.443 63.100 0.115 0.000 0.770 74 P CB 0.147 31.882 31.700 0.059 0.000 0.836 75 Y N 3.024 123.432 120.300 0.181 0.000 2.402 75 Y HA 0.375 4.937 4.550 0.019 0.000 0.325 75 Y C -1.248 174.780 175.900 0.214 0.000 1.009 75 Y CA -1.096 57.136 58.100 0.220 0.000 1.278 75 Y CB 0.803 39.473 38.460 0.349 0.000 1.105 75 Y HN 0.008 nan 8.280 nan 0.000 0.476 76 V N 7.305 127.149 119.914 -0.117 0.000 2.427 76 V HA 0.140 4.271 4.120 0.020 0.000 0.268 76 V C 0.142 175.956 176.094 -0.468 0.000 1.046 76 V CA -0.635 61.546 62.300 -0.198 0.000 0.970 76 V CB 0.296 32.084 31.823 -0.059 0.000 1.001 76 V HN 0.580 nan 8.190 nan 0.000 0.476 77 L N 8.900 129.813 121.223 -0.516 0.000 2.525 77 L HA 0.102 4.454 4.340 0.020 0.000 0.278 77 L C -1.086 175.706 176.870 -0.131 0.000 1.218 77 L CA -0.578 54.017 54.840 -0.408 0.000 0.878 77 L CB -0.049 41.950 42.059 -0.099 0.000 1.127 77 L HN 0.419 nan 8.230 nan 0.000 0.492 78 P HA -0.165 nan 4.420 nan 0.000 0.216 78 P C 1.507 178.830 177.300 0.038 0.000 1.150 78 P CA 1.513 64.630 63.100 0.029 0.000 0.837 78 P CB 0.080 31.823 31.700 0.073 0.000 0.786 79 S N -1.198 114.545 115.700 0.073 0.000 2.419 79 S HA -0.120 4.362 4.470 0.020 0.000 0.235 79 S C 1.999 176.618 174.600 0.031 0.000 1.019 79 S CA 1.248 59.499 58.200 0.084 0.000 0.982 79 S CB -1.732 61.573 63.200 0.176 0.000 0.789 79 S HN -0.024 nan 8.310 nan 0.000 0.490 80 V N 1.853 121.772 119.914 0.008 0.000 2.453 80 V HA -0.023 4.109 4.120 0.020 0.000 0.247 80 V C 2.923 178.999 176.094 -0.030 0.000 1.048 80 V CA 1.331 63.610 62.300 -0.036 0.000 1.049 80 V CB -0.584 31.209 31.823 -0.049 0.000 0.672 80 V HN 0.388 nan 8.190 nan 0.000 0.457 81 R N 0.168 120.657 120.500 -0.017 0.000 2.092 81 R HA -0.107 4.244 4.340 0.020 0.000 0.231 81 R C 2.229 178.526 176.300 -0.006 0.000 1.119 81 R CA 1.268 57.361 56.100 -0.011 0.000 0.970 81 R CB -0.488 29.811 30.300 -0.001 0.000 0.864 81 R HN 0.418 nan 8.270 nan 0.000 0.440 82 K N 0.470 120.872 120.400 0.003 0.000 2.002 82 K HA -0.062 4.270 4.320 0.020 0.000 0.209 82 K C 2.035 178.631 176.600 -0.007 0.000 1.048 82 K CA 1.619 57.910 56.287 0.005 0.000 0.930 82 K CB -0.291 32.221 32.500 0.019 0.000 0.714 82 K HN 0.136 nan 8.250 nan 0.000 0.438 83 A N 1.076 123.886 122.820 -0.016 0.000 1.917 83 A HA -0.274 4.058 4.320 0.020 0.000 0.219 83 A C 1.938 179.501 177.584 -0.036 0.000 1.182 83 A CA 2.051 54.069 52.037 -0.033 0.000 0.633 83 A CB -0.590 18.375 19.000 -0.058 0.000 0.819 83 A HN 0.450 nan 8.150 nan 0.000 0.448 84 E N -0.658 119.521 120.200 -0.035 0.000 2.106 84 E HA -0.077 4.285 4.350 0.020 0.000 0.192 84 E C 2.350 178.935 176.600 -0.024 0.000 0.984 84 E CA 0.835 57.214 56.400 -0.034 0.000 0.806 84 E CB -0.243 29.439 29.700 -0.031 0.000 0.750 84 E HN 0.644 nan 8.360 nan 0.000 0.458 85 A N 1.315 124.125 122.820 -0.016 0.000 1.898 85 A HA -0.237 4.095 4.320 0.020 0.000 0.216 85 A C 2.096 179.673 177.584 -0.012 0.000 1.181 85 A CA 1.522 53.553 52.037 -0.011 0.000 0.620 85 A CB -0.504 18.494 19.000 -0.005 0.000 0.819 85 A HN 0.237 nan 8.150 nan 0.000 0.442 86 Q N -0.703 119.089 119.800 -0.013 0.000 2.437 86 Q HA -0.012 4.340 4.340 0.020 0.000 0.210 86 Q C 1.552 177.540 176.000 -0.019 0.000 0.972 86 Q CA 1.087 56.882 55.803 -0.013 0.000 0.903 86 Q CB -0.201 28.530 28.738 -0.011 0.000 0.967 86 Q HN 0.698 nan 8.270 nan 0.000 0.486 87 I N -0.072 120.483 120.570 -0.025 0.000 2.585 87 I HA -0.038 4.144 4.170 0.020 0.000 0.254 87 I C 2.211 178.313 176.117 -0.025 0.000 1.129 87 I CA 0.666 61.949 61.300 -0.029 0.000 1.455 87 I CB -0.068 37.908 38.000 -0.040 0.000 1.111 87 I HN 0.262 nan 8.210 nan 0.000 0.433 88 A N 0.715 123.522 122.820 -0.022 0.000 1.930 88 A HA -0.110 4.221 4.320 0.020 0.000 0.217 88 A C 2.495 180.070 177.584 -0.016 0.000 1.175 88 A CA 1.520 53.545 52.037 -0.020 0.000 0.627 88 A CB -0.758 18.232 19.000 -0.017 0.000 0.815 88 A HN 0.388 nan 8.150 nan 0.000 0.443 89 A N 0.507 123.319 122.820 -0.014 0.000 2.032 89 A HA -0.210 4.122 4.320 0.020 0.000 0.221 89 A C 1.911 179.487 177.584 -0.012 0.000 1.165 89 A CA 1.830 53.860 52.037 -0.011 0.000 0.645 89 A CB -0.489 18.506 19.000 -0.009 0.000 0.807 89 A HN 0.626 nan 8.150 nan 0.000 0.453 90 K N -0.888 119.503 120.400 -0.015 0.000 2.487 90 K HA 0.014 4.346 4.320 0.020 0.000 0.192 90 K C 0.441 177.032 176.600 -0.015 0.000 1.027 90 K CA 0.325 56.603 56.287 -0.014 0.000 1.054 90 K CB -0.138 32.353 32.500 -0.016 0.000 0.824 90 K HN 0.360 nan 8.250 nan 0.000 0.510 91 N N 1.695 120.385 118.700 -0.016 0.000 2.716 91 N HA -0.178 4.574 4.740 0.020 0.000 0.250 91 N C -0.805 174.693 175.510 -0.020 0.000 1.033 91 N CA 0.347 53.386 53.050 -0.017 0.000 0.727 91 N CB -1.366 37.112 38.487 -0.015 0.000 0.950 91 N HN 0.249 nan 8.380 nan 0.000 0.541 92 L N 0.217 121.426 121.223 -0.022 0.000 2.543 92 L HA -0.047 4.304 4.340 0.020 0.000 0.285 92 L C 1.366 178.219 176.870 -0.028 0.000 1.236 92 L CA 0.178 55.003 54.840 -0.025 0.000 0.871 92 L CB 0.092 42.134 42.059 -0.028 0.000 1.121 92 L HN 0.417 nan 8.230 nan 0.000 0.501 93 D N 2.326 122.708 120.400 -0.030 0.000 2.393 93 D HA 0.047 4.699 4.640 0.020 0.000 0.246 93 D C -0.101 176.173 176.300 -0.044 0.000 1.275 93 D CA -0.133 53.844 54.000 -0.037 0.000 0.979 93 D CB 0.626 41.404 40.800 -0.037 0.000 1.101 93 D HN 0.378 nan 8.370 nan 0.000 0.505 94 K N -0.773 119.592 120.400 -0.058 0.000 2.646 94 K HA 0.124 4.456 4.320 0.020 0.000 0.206 94 K C -0.282 176.259 176.600 -0.097 0.000 1.069 94 K CA -0.477 55.770 56.287 -0.067 0.000 1.067 94 K CB 0.601 33.060 32.500 -0.067 0.000 0.807 94 K HN 0.342 nan 8.250 nan 0.000 0.482 95 E N 0.296 120.442 120.200 -0.091 0.000 2.410 95 E HA 0.005 4.367 4.350 0.020 0.000 0.255 95 E C -0.089 176.479 176.600 -0.054 0.000 1.194 95 E CA 0.135 56.457 56.400 -0.130 0.000 0.955 95 E CB 0.293 29.950 29.700 -0.071 0.000 0.988 95 E HN -0.004 nan 8.360 nan 0.000 0.461 96 Y N 0.187 120.486 120.300 -0.002 0.000 2.578 96 Y HA 0.007 4.568 4.550 0.020 0.000 0.339 96 Y C 0.935 176.836 175.900 0.002 0.000 1.231 96 Y CA 0.213 58.314 58.100 0.003 0.000 1.461 96 Y CB 0.030 38.493 38.460 0.006 0.000 1.323 96 Y HN 0.212 nan 8.280 nan 0.000 0.590 97 L N 4.815 126.149 121.223 0.184 0.000 2.454 97 L HA 0.388 4.740 4.340 0.020 0.000 0.256 97 L C -1.848 175.073 176.870 0.085 0.000 1.136 97 L CA -2.057 52.844 54.840 0.101 0.000 0.804 97 L CB 0.188 42.288 42.059 0.069 0.000 1.181 97 L HN 0.444 nan 8.230 nan 0.000 0.469 98 P HA 0.061 nan 4.420 nan 0.000 0.271 98 P C 0.791 178.107 177.300 0.027 0.000 1.238 98 P CA -0.015 63.105 63.100 0.033 0.000 0.794 98 P CB 0.566 32.284 31.700 0.029 0.000 0.959 99 I N 0.268 120.838 120.570 -0.001 0.000 2.179 99 I HA -0.185 3.997 4.170 0.020 0.000 0.242 99 I C 2.258 178.391 176.117 0.027 0.000 1.088 99 I CA 2.085 63.374 61.300 -0.019 0.000 1.357 99 I CB -1.009 36.962 38.000 -0.049 0.000 1.051 99 I HN 0.484 nan 8.210 nan 0.000 0.409 100 G N 0.159 108.981 108.800 0.036 0.000 2.776 100 G HA2 0.304 4.276 3.960 0.020 0.000 0.209 100 G HA3 0.304 4.276 3.960 0.020 0.000 0.209 100 G C 0.907 175.867 174.900 0.101 0.000 1.145 100 G CA 0.517 45.659 45.100 0.070 0.000 0.791 100 G HN 0.684 nan 8.290 nan 0.000 0.530 101 G N -0.602 108.252 108.800 0.090 0.000 2.642 101 G HA2 -0.130 3.842 3.960 0.020 0.000 0.231 101 G HA3 -0.130 3.842 3.960 0.020 0.000 0.231 101 G C -0.201 174.753 174.900 0.091 0.000 1.338 101 G CA -0.218 44.939 45.100 0.095 0.000 0.883 101 G HN 0.906 nan 8.290 nan 0.000 0.570 102 L N 1.402 122.684 121.223 0.098 0.000 2.407 102 L HA 0.595 4.947 4.340 0.020 0.000 0.282 102 L C 2.072 179.018 176.870 0.126 0.000 1.110 102 L CA 1.269 56.163 54.840 0.089 0.000 0.863 102 L CB 0.437 42.530 42.059 0.056 0.000 1.207 102 L HN 1.629 nan 8.230 nan 0.000 0.454 103 A N 3.847 126.711 122.820 0.074 0.000 1.940 103 A HA -0.270 4.061 4.320 0.020 0.000 0.221 103 A C 1.897 179.510 177.584 0.049 0.000 1.190 103 A CA 2.298 54.367 52.037 0.053 0.000 0.647 103 A CB -0.581 18.435 19.000 0.026 0.000 0.821 103 A HN 0.920 nan 8.150 nan 0.000 0.457 104 E N -1.663 118.569 120.200 0.053 0.000 2.158 104 E HA -0.084 4.278 4.350 0.020 0.000 0.191 104 E C 1.770 178.393 176.600 0.039 0.000 0.982 104 E CA 1.002 57.422 56.400 0.033 0.000 0.823 104 E CB -0.497 29.217 29.700 0.023 0.000 0.766 104 E HN 0.619 nan 8.360 nan 0.000 0.468 105 F N 2.167 122.076 119.950 -0.068 0.000 2.095 105 F HA -0.243 4.296 4.527 0.019 0.000 0.298 105 F C 2.003 177.766 175.800 -0.062 0.000 1.104 105 F CA 1.347 59.284 58.000 -0.105 0.000 1.232 105 F CB -0.531 38.385 39.000 -0.140 0.000 0.987 105 F HN 0.065 nan 8.300 nan 0.000 0.475 106 C N 1.503 120.743 119.300 -0.099 0.000 2.393 106 C HA -0.232 4.240 4.460 0.020 0.000 0.276 106 C C 2.868 177.760 174.990 -0.162 0.000 1.215 106 C CA 1.715 60.633 59.018 -0.167 0.000 1.743 106 C CB -1.300 26.454 27.740 0.022 0.000 2.044 106 C HN 0.588 nan 8.230 nan 0.000 0.464 107 K N 1.294 121.654 120.400 -0.068 0.000 2.031 107 K HA -0.088 4.244 4.320 0.020 0.000 0.205 107 K C 2.195 178.743 176.600 -0.088 0.000 1.049 107 K CA 1.649 57.931 56.287 -0.007 0.000 0.939 107 K CB -0.436 32.081 32.500 0.028 0.000 0.717 107 K HN 0.358 nan 8.250 nan 0.000 0.438 108 A N 0.943 123.689 122.820 -0.125 0.000 1.948 108 A HA -0.189 4.143 4.320 0.020 0.000 0.220 108 A C 2.218 179.689 177.584 -0.188 0.000 1.177 108 A CA 2.319 54.274 52.037 -0.137 0.000 0.636 108 A CB -0.820 18.105 19.000 -0.124 0.000 0.815 108 A HN 0.526 nan 8.150 nan 0.000 0.449 109 S N -0.877 114.620 115.700 -0.339 0.000 2.414 109 S HA 0.118 4.600 4.470 0.020 0.000 0.227 109 S C 2.105 176.580 174.600 -0.207 0.000 1.022 109 S CA 1.235 59.239 58.200 -0.328 0.000 0.958 109 S CB -0.398 62.336 63.200 -0.777 0.000 0.797 109 S HN 0.795 nan 8.310 nan 0.000 0.493 110 A N 0.916 123.601 122.820 -0.225 0.000 1.969 110 A HA -0.003 4.329 4.320 0.020 0.000 0.218 110 A C 1.950 179.372 177.584 -0.271 0.000 1.169 110 A CA 1.473 53.337 52.037 -0.289 0.000 0.635 110 A CB -0.574 18.170 19.000 -0.427 0.000 0.810 110 A HN 0.663 nan 8.150 nan 0.000 0.445 111 E N -0.658 119.426 120.200 -0.194 0.000 2.047 111 E HA -0.156 4.205 4.350 0.020 0.000 0.191 111 E C 1.909 178.451 176.600 -0.098 0.000 0.987 111 E CA 1.048 57.364 56.400 -0.141 0.000 0.799 111 E CB -0.282 29.365 29.700 -0.089 0.000 0.752 111 E HN 0.455 nan 8.360 nan 0.000 0.449 112 L N 1.028 122.215 121.223 -0.059 0.000 2.034 112 L HA -0.298 4.054 4.340 0.020 0.000 0.217 112 L C 2.052 178.891 176.870 -0.051 0.000 1.077 112 L CA 2.504 57.345 54.840 0.003 0.000 0.769 112 L CB -0.647 41.457 42.059 0.076 0.000 0.890 112 L HN 0.112 nan 8.230 nan 0.000 0.435 113 A N -1.674 121.076 122.820 -0.117 0.000 1.943 113 A HA 0.113 4.445 4.320 0.020 0.000 0.213 113 A C 2.107 179.577 177.584 -0.190 0.000 1.181 113 A CA 1.089 53.032 52.037 -0.158 0.000 0.653 113 A CB -0.436 18.446 19.000 -0.196 0.000 0.833 113 A HN 0.459 nan 8.150 nan 0.000 0.451 114 L N -0.919 120.176 121.223 -0.213 0.000 2.529 114 L HA 0.304 4.656 4.340 0.020 0.000 0.223 114 L C 1.186 177.952 176.870 -0.174 0.000 1.113 114 L CA 0.393 55.095 54.840 -0.230 0.000 0.861 114 L CB -0.558 41.324 42.059 -0.294 0.000 1.012 114 L HN 0.576 nan 8.230 nan 0.000 0.461 115 G N 0.710 109.429 108.800 -0.135 0.000 2.733 115 G HA2 -0.265 3.707 3.960 0.020 0.000 0.686 115 G HA3 -0.265 3.707 3.960 0.020 0.000 0.686 115 G C 0.271 175.117 174.900 -0.090 0.000 1.373 115 G CA 0.008 45.052 45.100 -0.093 0.000 0.838 115 G HN 0.156 nan 8.290 nan 0.000 0.588 116 E N 0.575 120.741 120.200 -0.058 0.000 2.035 116 E HA -0.152 4.209 4.350 0.020 0.000 0.204 116 E C 1.724 178.293 176.600 -0.052 0.000 1.025 116 E CA 2.238 58.611 56.400 -0.046 0.000 0.835 116 E CB -0.109 29.576 29.700 -0.025 0.000 0.764 116 E HN 0.500 nan 8.360 nan 0.000 0.457 117 N N 1.200 119.873 118.700 -0.046 0.000 2.671 117 N HA 0.023 4.774 4.740 0.020 0.000 0.303 117 N C -0.611 174.865 175.510 -0.056 0.000 1.351 117 N CA -0.132 52.893 53.050 -0.042 0.000 0.991 117 N CB -0.154 38.317 38.487 -0.027 0.000 1.307 117 N HN 0.126 nan 8.380 nan 0.000 0.512 118 N N 1.644 120.294 118.700 -0.083 0.000 2.513 118 N HA -0.052 4.699 4.740 0.020 0.000 0.268 118 N C 1.150 176.611 175.510 -0.081 0.000 1.180 118 N CA 0.095 53.086 53.050 -0.098 0.000 0.948 118 N CB 1.268 39.667 38.487 -0.147 0.000 1.083 118 N HN 0.258 nan 8.380 nan 0.000 0.455 119 E N 2.509 122.669 120.200 -0.066 0.000 2.219 119 E HA -0.157 4.205 4.350 0.020 0.000 0.198 119 E C 1.509 178.088 176.600 -0.035 0.000 0.998 119 E CA 1.124 57.498 56.400 -0.044 0.000 0.818 119 E CB -0.305 29.372 29.700 -0.038 0.000 0.741 119 E HN 0.364 nan 8.360 nan 0.000 0.477 120 V N 1.089 120.964 119.914 -0.064 0.000 2.295 120 V HA -0.240 3.892 4.120 0.020 0.000 0.246 120 V C 2.402 178.496 176.094 -0.001 0.000 1.049 120 V CA 1.817 64.092 62.300 -0.043 0.000 1.024 120 V CB -0.545 31.199 31.823 -0.131 0.000 0.648 120 V HN 0.301 nan 8.190 nan 0.000 0.447 121 L N -0.460 120.700 121.223 -0.105 0.000 1.989 121 L HA -0.232 4.120 4.340 0.020 0.000 0.211 121 L C 2.627 179.534 176.870 0.062 0.000 1.071 121 L CA 1.909 56.725 54.840 -0.041 0.000 0.749 121 L CB -0.708 41.281 42.059 -0.116 0.000 0.890 121 L HN 0.287 nan 8.230 nan 0.000 0.431 122 K N 0.039 120.448 120.400 0.015 0.000 2.057 122 K HA -0.126 4.205 4.320 0.020 0.000 0.207 122 K C 2.125 178.745 176.600 0.033 0.000 1.049 122 K CA 1.762 58.061 56.287 0.020 0.000 0.931 122 K CB -0.232 32.268 32.500 -0.000 0.000 0.714 122 K HN 0.366 nan 8.250 nan 0.000 0.440 123 S N -0.256 115.466 115.700 0.037 0.000 2.603 123 S HA 0.077 4.559 4.470 0.020 0.000 0.220 123 S C 1.418 176.051 174.600 0.054 0.000 0.967 123 S CA 0.376 58.598 58.200 0.036 0.000 0.920 123 S CB 0.044 63.258 63.200 0.024 0.000 0.773 123 S HN 0.456 nan 8.310 nan 0.000 0.529 124 G N 3.018 111.885 108.800 0.111 0.000 2.187 124 G HA2 -0.378 3.594 3.960 0.020 0.000 0.261 124 G HA3 -0.378 3.594 3.960 0.020 0.000 0.261 124 G C 0.383 175.317 174.900 0.057 0.000 1.000 124 G CA 0.376 45.538 45.100 0.103 0.000 0.718 124 G HN 0.879 nan 8.290 nan 0.000 0.519 125 R N -0.650 119.937 120.500 0.145 0.000 4.792 125 R HA 0.516 4.868 4.340 0.020 0.000 0.205 125 R C 0.146 176.550 176.300 0.173 0.000 1.875 125 R CA 0.206 56.361 56.100 0.092 0.000 1.588 125 R CB -0.739 29.600 30.300 0.065 0.000 1.401 125 R HN 0.964 nan 8.270 nan 0.000 0.834 126 F N -2.347 117.566 119.950 -0.062 0.000 2.770 126 F HA 0.589 5.128 4.527 0.020 0.000 0.313 126 F C -2.097 173.648 175.800 -0.092 0.000 1.154 126 F CA -1.498 56.450 58.000 -0.088 0.000 0.923 126 F CB 1.222 40.158 39.000 -0.107 0.000 1.301 126 F HN -0.162 nan 8.300 nan 0.000 0.449 127 V N 1.071 120.875 119.914 -0.185 0.000 2.841 127 V HA 0.843 4.975 4.120 0.020 0.000 0.310 127 V C -1.345 174.734 176.094 -0.025 0.000 1.090 127 V CA -0.102 62.034 62.300 -0.273 0.000 0.930 127 V CB 2.324 34.025 31.823 -0.203 0.000 1.014 127 V HN 1.102 nan 8.190 nan 0.000 0.425 128 T N 5.452 120.014 114.554 0.013 0.000 2.848 128 T HA 0.669 5.030 4.350 0.020 0.000 0.285 128 T C -0.748 173.982 174.700 0.049 0.000 0.995 128 T CA -0.333 61.797 62.100 0.051 0.000 0.970 128 T CB 1.488 70.420 68.868 0.107 0.000 0.976 128 T HN 1.127 nan 8.240 nan 0.000 0.441 129 V N 1.699 121.673 119.914 0.100 0.000 2.680 129 V HA 0.670 4.802 4.120 0.020 0.000 0.309 129 V C -0.179 176.052 176.094 0.229 0.000 1.052 129 V CA -1.223 61.168 62.300 0.152 0.000 0.908 129 V CB 1.722 33.639 31.823 0.156 0.000 1.001 129 V HN 0.926 nan 8.190 nan 0.000 0.431 130 Q N 2.551 122.511 119.800 0.265 0.000 2.327 130 Q HA 0.612 4.964 4.340 0.020 0.000 0.254 130 Q C -0.060 176.087 176.000 0.244 0.000 0.952 130 Q CA 0.228 56.235 55.803 0.340 0.000 0.884 130 Q CB 1.305 30.213 28.738 0.284 0.000 1.224 130 Q HN 1.144 nan 8.270 nan 0.000 0.422 131 T N -0.094 114.584 114.554 0.208 0.000 2.804 131 T HA 0.470 4.832 4.350 0.020 0.000 0.290 131 T C 0.080 174.786 174.700 0.010 0.000 1.099 131 T CA -0.953 61.237 62.100 0.150 0.000 1.011 131 T CB 0.669 69.647 68.868 0.183 0.000 1.291 131 T HN 0.532 nan 8.240 nan 0.000 0.523 132 I N 2.292 122.801 120.570 -0.100 0.000 2.213 132 I HA 0.318 4.500 4.170 0.020 0.000 0.295 132 I C 1.092 177.175 176.117 -0.057 0.000 1.172 132 I CA 0.468 61.671 61.300 -0.162 0.000 1.443 132 I CB -1.337 36.487 38.000 -0.293 0.000 1.491 132 I HN 1.013 nan 8.210 nan 0.000 0.652 133 S N 3.681 119.371 115.700 -0.018 0.000 3.513 133 S HA -0.179 4.302 4.470 0.020 0.000 0.636 133 S C 1.465 176.093 174.600 0.046 0.000 2.452 133 S CA 0.770 58.979 58.200 0.015 0.000 2.644 133 S CB -0.938 62.257 63.200 -0.009 0.000 0.331 133 S HN 0.808 nan 8.310 nan 0.000 1.787 134 G N -0.371 108.434 108.800 0.008 0.000 2.511 134 G HA2 0.050 4.022 3.960 0.020 0.000 0.217 134 G HA3 0.050 4.022 3.960 0.020 0.000 0.217 134 G C 1.315 176.265 174.900 0.084 0.000 1.133 134 G CA 1.475 46.584 45.100 0.016 0.000 0.792 134 G HN 0.796 nan 8.290 nan 0.000 0.539 135 T N 1.069 115.690 114.554 0.112 0.000 2.708 135 T HA -0.059 4.303 4.350 0.020 0.000 0.266 135 T C 2.533 177.307 174.700 0.123 0.000 1.037 135 T CA 1.438 63.671 62.100 0.223 0.000 1.146 135 T CB -0.555 68.463 68.868 0.250 0.000 0.865 135 T HN 0.327 nan 8.240 nan 0.000 0.435 136 G N 0.873 109.712 108.800 0.065 0.000 2.462 136 G HA2 -0.063 3.909 3.960 0.020 0.000 0.220 136 G HA3 -0.063 3.909 3.960 0.020 0.000 0.220 136 G C 1.715 176.656 174.900 0.068 0.000 1.121 136 G CA 0.975 46.099 45.100 0.039 0.000 0.758 136 G HN 0.591 nan 8.290 nan 0.000 0.559 137 A N 0.358 123.242 122.820 0.106 0.000 1.898 137 A HA 0.249 4.581 4.320 0.020 0.000 0.214 137 A C 2.395 180.023 177.584 0.074 0.000 1.183 137 A CA 0.872 52.993 52.037 0.140 0.000 0.622 137 A CB -0.302 18.855 19.000 0.262 0.000 0.824 137 A HN 0.325 nan 8.150 nan 0.000 0.444 138 L N -0.868 120.447 121.223 0.153 0.000 2.012 138 L HA -0.216 4.135 4.340 0.020 0.000 0.210 138 L C 2.778 179.586 176.870 -0.104 0.000 1.073 138 L CA 1.836 56.767 54.840 0.151 0.000 0.748 138 L CB -0.412 41.774 42.059 0.212 0.000 0.891 138 L HN 0.362 nan 8.230 nan 0.000 0.431 139 R N 0.083 120.528 120.500 -0.091 0.000 2.066 139 R HA -0.110 4.242 4.340 0.020 0.000 0.232 139 R C 2.075 178.307 176.300 -0.114 0.000 1.131 139 R CA 1.713 57.734 56.100 -0.132 0.000 0.955 139 R CB -0.955 29.313 30.300 -0.053 0.000 0.851 139 R HN 0.098 nan 8.270 nan 0.000 0.432 140 V N 0.300 120.155 119.914 -0.098 0.000 2.287 140 V HA -0.178 3.954 4.120 0.020 0.000 0.248 140 V C 2.281 178.178 176.094 -0.328 0.000 1.053 140 V CA 2.210 64.424 62.300 -0.143 0.000 1.027 140 V CB -1.218 30.550 31.823 -0.091 0.000 0.646 140 V HN 0.655 nan 8.190 nan 0.000 0.447 141 G N -0.546 107.850 108.800 -0.673 0.000 2.446 141 G HA2 -0.247 3.725 3.960 0.020 0.000 0.217 141 G HA3 -0.247 3.725 3.960 0.020 0.000 0.217 141 G C 1.785 176.764 174.900 0.132 0.000 1.168 141 G CA 1.152 45.852 45.100 -0.666 0.000 0.771 141 G HN 0.628 nan 8.290 nan 0.000 0.551 142 A N 1.262 124.110 122.820 0.047 0.000 1.908 142 A HA -0.076 4.255 4.320 0.020 0.000 0.218 142 A C 2.751 180.377 177.584 0.070 0.000 1.181 142 A CA 2.787 54.833 52.037 0.016 0.000 0.627 142 A CB -0.862 17.866 19.000 -0.454 0.000 0.818 142 A HN 0.868 nan 8.150 nan 0.000 0.445 143 S N -1.718 114.000 115.700 0.029 0.000 2.447 143 S HA -0.110 4.371 4.470 0.020 0.000 0.233 143 S C 1.712 176.389 174.600 0.128 0.000 1.006 143 S CA 1.312 59.541 58.200 0.049 0.000 0.957 143 S CB -0.557 62.662 63.200 0.032 0.000 0.773 143 S HN 0.524 nan 8.310 nan 0.000 0.507 144 F N 2.042 122.042 119.950 0.083 0.000 2.219 144 F HA 0.316 4.855 4.527 0.019 0.000 0.294 144 F C 1.831 177.789 175.800 0.263 0.000 1.086 144 F CA 0.540 58.675 58.000 0.225 0.000 1.330 144 F CB -0.278 38.862 39.000 0.233 0.000 1.047 144 F HN 0.118 nan 8.300 nan 0.000 0.495 145 L N 0.136 121.515 121.223 0.259 0.000 2.012 145 L HA -0.257 4.095 4.340 0.020 0.000 0.210 145 L C 2.684 179.595 176.870 0.067 0.000 1.073 145 L CA 1.618 56.559 54.840 0.169 0.000 0.748 145 L CB -0.998 41.164 42.059 0.172 0.000 0.891 145 L HN 0.247 nan 8.230 nan 0.000 0.431 146 Q N 0.874 120.689 119.800 0.025 0.000 2.030 146 Q HA -0.272 4.080 4.340 0.020 0.000 0.204 146 Q C 2.314 178.214 176.000 -0.167 0.000 0.986 146 Q CA 1.976 57.758 55.803 -0.036 0.000 0.843 146 Q CB -0.139 28.578 28.738 -0.034 0.000 0.904 146 Q HN 0.407 nan 8.270 nan 0.000 0.420 147 R N -1.582 118.728 120.500 -0.316 0.000 2.119 147 R HA -0.054 4.298 4.340 0.020 0.000 0.222 147 R C 1.343 177.094 176.300 -0.916 0.000 1.088 147 R CA 1.228 56.921 56.100 -0.679 0.000 0.984 147 R CB 0.112 29.827 30.300 -0.975 0.000 0.884 147 R HN 0.216 nan 8.270 nan 0.000 0.447 148 F N -2.193 117.558 119.950 -0.332 0.000 2.784 148 F HA 0.224 4.762 4.527 0.019 0.000 0.323 148 F C 0.017 175.689 175.800 -0.213 0.000 1.085 148 F CA -0.659 57.132 58.000 -0.348 0.000 1.196 148 F CB 0.399 39.041 39.000 -0.597 0.000 1.053 148 F HN -0.161 nan 8.300 nan 0.000 0.578 149 F N 4.081 123.964 119.950 -0.112 0.000 2.567 149 F HA 0.203 4.742 4.527 0.020 0.000 0.352 149 F C 1.673 177.428 175.800 -0.076 0.000 1.229 149 F CA -0.773 57.215 58.000 -0.021 0.000 1.228 149 F CB 0.032 39.023 39.000 -0.014 0.000 1.568 149 F HN -0.031 nan 8.300 nan 0.000 0.634 150 K N 1.967 122.067 120.400 -0.499 0.000 2.365 150 K HA -0.117 4.215 4.320 0.020 0.000 0.199 150 K C 0.920 177.198 176.600 -0.536 0.000 1.045 150 K CA 1.225 57.205 56.287 -0.511 0.000 0.962 150 K CB -0.381 31.740 32.500 -0.631 0.000 0.759 150 K HN 0.449 nan 8.250 nan 0.000 0.469 151 F N 1.289 120.978 119.950 -0.436 0.000 2.661 151 F HA 0.122 4.660 4.527 0.019 0.000 0.298 151 F C 1.075 176.911 175.800 0.059 0.000 1.137 151 F CA -0.006 57.840 58.000 -0.256 0.000 1.454 151 F CB 0.304 39.044 39.000 -0.432 0.000 1.103 151 F HN 0.016 nan 8.300 nan 0.000 0.577 152 S N -0.974 114.956 115.700 0.383 0.000 2.567 152 S HA 0.443 4.925 4.470 0.020 0.000 0.270 152 S C 0.009 174.783 174.600 0.290 0.000 1.152 152 S CA -0.845 57.584 58.200 0.382 0.000 0.835 152 S CB 1.132 64.639 63.200 0.512 0.000 1.115 152 S HN 0.030 nan 8.310 nan 0.000 0.459 153 R N 1.145 121.745 120.500 0.166 0.000 2.508 153 R HA 0.281 4.633 4.340 0.020 0.000 0.300 153 R C -0.959 175.368 176.300 0.045 0.000 0.970 153 R CA -0.161 55.998 56.100 0.097 0.000 1.102 153 R CB 0.122 30.452 30.300 0.051 0.000 1.246 153 R HN 0.527 nan 8.270 nan 0.000 0.539 154 D N 1.498 121.938 120.400 0.067 0.000 2.329 154 D HA 0.186 4.838 4.640 0.020 0.000 0.232 154 D C -0.455 175.813 176.300 -0.052 0.000 1.088 154 D CA -0.220 53.763 54.000 -0.029 0.000 0.835 154 D CB 2.865 43.676 40.800 0.018 0.000 1.078 154 D HN -0.262 nan 8.370 nan 0.000 0.495 155 V N 4.106 123.883 119.914 -0.228 0.000 2.333 155 V HA 0.223 4.355 4.120 0.020 0.000 0.274 155 V C -0.099 175.824 176.094 -0.286 0.000 1.028 155 V CA -0.704 61.410 62.300 -0.309 0.000 0.851 155 V CB 0.337 31.713 31.823 -0.744 0.000 1.000 155 V HN 0.314 nan 8.190 nan 0.000 0.456 156 F N 5.730 125.613 119.950 -0.111 0.000 2.445 156 F HA 0.443 4.981 4.527 0.018 0.000 0.359 156 F C 0.371 176.246 175.800 0.126 0.000 1.101 156 F CA -0.124 57.909 58.000 0.055 0.000 1.177 156 F CB 0.519 39.605 39.000 0.143 0.000 1.110 156 F HN 0.224 nan 8.300 nan 0.000 0.522 157 L N 6.057 127.374 121.223 0.157 0.000 2.331 157 L HA 0.509 4.861 4.340 0.020 0.000 0.275 157 L C -2.153 174.570 176.870 -0.246 0.000 1.022 157 L CA -2.322 52.546 54.840 0.047 0.000 0.812 157 L CB 1.631 43.675 42.059 -0.026 0.000 1.257 157 L HN 0.326 nan 8.230 nan 0.000 0.435 158 P HA 0.070 nan 4.420 nan 0.000 0.269 158 P C -1.308 175.749 177.300 -0.405 0.000 1.215 158 P CA -0.297 62.166 63.100 -1.063 0.000 0.780 158 P CB 0.562 31.770 31.700 -0.821 0.000 0.898 159 K N 3.640 123.897 120.400 -0.239 0.000 2.264 159 K HA 0.343 4.675 4.320 0.020 0.000 0.277 159 K C -1.862 174.793 176.600 0.092 0.000 1.067 159 K CA -1.666 54.609 56.287 -0.020 0.000 0.900 159 K CB 0.644 33.168 32.500 0.039 0.000 1.124 159 K HN 0.421 nan 8.250 nan 0.000 0.469 160 P HA 0.214 nan 4.420 nan 0.000 0.306 160 P C -0.548 176.775 177.300 0.038 0.000 1.309 160 P CA -0.569 62.548 63.100 0.029 0.000 0.759 160 P CB 1.340 33.047 31.700 0.013 0.000 1.314 161 S N -2.309 113.421 115.700 0.050 0.000 2.720 161 S HA 0.445 4.927 4.470 0.020 0.000 0.287 161 S C -1.744 172.923 174.600 0.112 0.000 1.168 161 S CA -0.671 57.613 58.200 0.139 0.000 0.832 161 S CB 0.096 63.517 63.200 0.369 0.000 1.166 161 S HN 0.414 nan 8.310 nan 0.000 0.493 162 W N 2.509 123.735 121.300 -0.123 0.000 2.417 162 W HA 0.361 5.032 4.660 0.018 0.000 0.332 162 W C 1.352 177.747 176.519 -0.205 0.000 1.413 162 W CA 0.132 57.291 57.345 -0.311 0.000 1.299 162 W CB -0.190 28.909 29.460 -0.600 0.000 1.304 162 W HN 0.815 nan 8.180 nan 0.000 0.565 163 G N 4.003 112.616 108.800 -0.312 0.000 2.475 163 G HA2 -0.421 3.550 3.960 0.020 0.000 0.220 163 G HA3 -0.421 3.550 3.960 0.020 0.000 0.220 163 G C 1.431 176.039 174.900 -0.486 0.000 1.125 163 G CA 1.249 46.157 45.100 -0.319 0.000 0.755 163 G HN 0.576 nan 8.290 nan 0.000 0.565 164 N N 0.139 118.202 118.700 -1.062 0.000 2.381 164 N HA -0.046 4.705 4.740 0.020 0.000 0.182 164 N C 1.756 177.012 175.510 -0.424 0.000 1.025 164 N CA 0.729 53.214 53.050 -0.943 0.000 0.888 164 N CB -0.482 36.985 38.487 -1.700 0.000 0.965 164 N HN 0.636 nan 8.380 nan 0.000 0.438 165 H N -1.389 117.529 119.070 -0.254 0.000 2.353 165 H HA -0.106 4.461 4.556 0.018 0.000 0.298 165 H C 1.489 176.907 175.328 0.149 0.000 1.103 165 H CA 1.708 57.825 56.048 0.114 0.000 1.293 165 H CB 0.204 30.105 29.762 0.232 0.000 1.372 165 H HN 0.209 nan 8.280 nan 0.000 0.501 166 T N 0.891 115.534 114.554 0.149 0.000 2.701 166 T HA -0.087 4.275 4.350 0.020 0.000 0.263 166 T C -0.745 173.989 174.700 0.055 0.000 1.040 166 T CA 1.436 63.594 62.100 0.096 0.000 1.147 166 T CB -0.792 68.089 68.868 0.022 0.000 0.865 166 T HN 0.421 nan 8.240 nan 0.000 0.426 167 P HA 0.026 nan 4.420 nan 0.000 0.220 167 P C 1.450 178.715 177.300 -0.058 0.000 1.148 167 P CA 0.974 64.042 63.100 -0.052 0.000 0.803 167 P CB -0.198 31.443 31.700 -0.099 0.000 0.782 168 I N -1.606 118.914 120.570 -0.084 0.000 2.202 168 I HA -0.222 3.960 4.170 0.020 0.000 0.242 168 I C 2.350 178.332 176.117 -0.225 0.000 1.091 168 I CA 1.492 62.685 61.300 -0.178 0.000 1.368 168 I CB -0.633 37.212 38.000 -0.260 0.000 1.058 168 I HN -0.204 nan 8.210 nan 0.000 0.410 169 F N 0.414 120.333 119.950 -0.052 0.000 2.206 169 F HA -0.129 4.410 4.527 0.020 0.000 0.298 169 F C 2.632 178.396 175.800 -0.060 0.000 1.090 169 F CA 1.095 59.051 58.000 -0.073 0.000 1.323 169 F CB -0.477 38.452 39.000 -0.118 0.000 1.028 169 F HN -0.116 nan 8.300 nan 0.000 0.492 170 R N 1.026 121.585 120.500 0.097 0.000 2.096 170 R HA -0.165 4.187 4.340 0.020 0.000 0.229 170 R C 1.845 178.149 176.300 0.006 0.000 1.134 170 R CA 2.282 58.405 56.100 0.037 0.000 0.917 170 R CB -0.787 29.522 30.300 0.014 0.000 0.832 170 R HN 0.060 nan 8.270 nan 0.000 0.430 171 D N 0.128 120.518 120.400 -0.017 0.000 2.172 171 D HA -0.215 4.437 4.640 0.020 0.000 0.196 171 D C 1.593 177.873 176.300 -0.033 0.000 0.999 171 D CA 1.811 55.793 54.000 -0.030 0.000 0.856 171 D CB -0.442 40.332 40.800 -0.044 0.000 0.934 171 D HN 0.484 nan 8.370 nan 0.000 0.453 172 A N -0.459 122.333 122.820 -0.046 0.000 2.121 172 A HA 0.272 4.603 4.320 0.020 0.000 0.218 172 A C 1.835 179.411 177.584 -0.013 0.000 1.154 172 A CA 1.541 53.552 52.037 -0.042 0.000 0.679 172 A CB -0.363 18.590 19.000 -0.079 0.000 0.795 172 A HN 0.368 nan 8.150 nan 0.000 0.458 173 G N -2.490 106.312 108.800 0.002 0.000 2.130 173 G HA2 -0.161 3.810 3.960 0.020 0.000 0.216 173 G HA3 -0.161 3.810 3.960 0.020 0.000 0.216 173 G C 0.002 174.915 174.900 0.022 0.000 0.999 173 G CA 0.337 45.439 45.100 0.003 0.000 0.686 173 G HN 0.230 nan 8.290 nan 0.000 0.515 174 M N -0.555 119.080 119.600 0.058 0.000 2.792 174 M HA 0.589 5.081 4.480 0.020 0.000 0.294 174 M C 0.297 176.611 176.300 0.024 0.000 1.215 174 M CA -0.549 54.787 55.300 0.060 0.000 0.883 174 M CB 1.027 33.699 32.600 0.120 0.000 1.620 174 M HN 0.105 nan 8.290 nan 0.000 0.511 175 Q N 1.159 120.947 119.800 -0.020 0.000 2.306 175 Q HA 0.618 4.969 4.340 0.020 0.000 0.265 175 Q C -1.149 174.768 176.000 -0.139 0.000 1.022 175 Q CA -0.753 55.013 55.803 -0.061 0.000 0.853 175 Q CB 2.422 31.122 28.738 -0.064 0.000 1.327 175 Q HN 0.444 nan 8.270 nan 0.000 0.449 176 L N 1.978 123.111 121.223 -0.150 0.000 2.317 176 L HA 0.487 4.839 4.340 0.020 0.000 0.281 176 L C 0.383 177.085 176.870 -0.280 0.000 1.024 176 L CA -0.330 54.380 54.840 -0.216 0.000 0.810 176 L CB 1.279 43.261 42.059 -0.128 0.000 1.240 176 L HN 0.526 nan 8.230 nan 0.000 0.427 177 Q N 1.072 120.607 119.800 -0.442 0.000 3.022 177 Q HA 0.805 5.157 4.340 0.020 0.000 0.313 177 Q C -0.330 175.513 176.000 -0.261 0.000 1.018 177 Q CA -0.773 54.730 55.803 -0.499 0.000 0.799 177 Q CB 2.694 30.697 28.738 -1.225 0.000 1.498 177 Q HN 0.778 nan 8.270 nan 0.000 0.494 178 G N -0.074 108.699 108.800 -0.045 0.000 2.694 178 G HA2 0.674 4.646 3.960 0.020 0.000 0.290 178 G HA3 0.674 4.646 3.960 0.020 0.000 0.290 178 G C -1.991 173.145 174.900 0.393 0.000 1.386 178 G CA -0.574 44.605 45.100 0.131 0.000 0.872 178 G HN 0.488 nan 8.290 nan 0.000 0.475 179 Y N -1.228 119.207 120.300 0.225 0.000 2.492 179 Y HA 0.744 5.307 4.550 0.023 0.000 0.346 179 Y C 0.144 176.152 175.900 0.180 0.000 0.997 179 Y CA -1.623 56.598 58.100 0.202 0.000 1.025 179 Y CB 1.342 39.922 38.460 0.200 0.000 1.263 179 Y HN 0.521 nan 8.280 nan 0.000 0.454 180 R N 2.549 123.189 120.500 0.232 0.000 2.486 180 R HA -0.009 4.343 4.340 0.020 0.000 0.303 180 R C -0.847 175.587 176.300 0.222 0.000 0.958 180 R CA 0.826 57.016 56.100 0.150 0.000 1.077 180 R CB 0.081 30.426 30.300 0.075 0.000 0.921 180 R HN 0.951 nan 8.270 nan 0.000 0.406 181 Y N 3.333 123.646 120.300 0.022 0.000 3.208 181 Y HA 0.069 4.628 4.550 0.015 0.000 0.205 181 Y C -0.366 175.604 175.900 0.115 0.000 0.923 181 Y CA -0.193 57.970 58.100 0.105 0.000 1.596 181 Y CB 0.076 38.499 38.460 -0.062 0.000 1.478 181 Y HN 0.534 nan 8.280 nan 0.000 0.409 182 Y N 3.371 123.754 120.300 0.139 0.000 2.544 182 Y HA 0.206 4.761 4.550 0.008 0.000 0.330 182 Y C -0.530 175.371 175.900 0.002 0.000 1.136 182 Y CA -0.362 57.757 58.100 0.031 0.000 1.417 182 Y CB 0.188 38.669 38.460 0.034 0.000 1.229 182 Y HN 0.149 nan 8.280 nan 0.000 0.532 183 D N 8.850 128.793 120.400 -0.762 0.000 2.396 183 D HA 0.227 4.879 4.640 0.020 0.000 0.225 183 D C -1.888 173.889 176.300 -0.872 0.000 1.121 183 D CA -2.378 51.247 54.000 -0.624 0.000 0.853 183 D CB 1.532 42.096 40.800 -0.393 0.000 1.043 183 D HN 0.374 nan 8.370 nan 0.000 0.500 184 P HA -0.041 nan 4.420 nan 0.000 0.229 184 P C 0.899 178.090 177.300 -0.182 0.000 1.160 184 P CA 0.537 63.489 63.100 -0.247 0.000 0.777 184 P CB 0.710 32.423 31.700 0.022 0.000 0.814 185 K N -0.205 120.077 120.400 -0.197 0.000 2.228 185 K HA -0.002 4.330 4.320 0.020 0.000 0.202 185 K C 1.773 178.273 176.600 -0.167 0.000 1.051 185 K CA 1.730 57.928 56.287 -0.147 0.000 0.960 185 K CB -0.089 32.340 32.500 -0.119 0.000 0.743 185 K HN 0.230 nan 8.250 nan 0.000 0.458 186 T N -3.984 110.441 114.554 -0.216 0.000 3.043 186 T HA 0.079 4.441 4.350 0.020 0.000 0.272 186 T C 0.784 175.346 174.700 -0.229 0.000 0.990 186 T CA -0.145 61.840 62.100 -0.192 0.000 0.897 186 T CB -0.372 68.408 68.868 -0.148 0.000 1.111 186 T HN 0.196 nan 8.240 nan 0.000 0.529 187 C N 1.215 120.332 119.300 -0.306 0.000 4.356 187 C HA 0.049 4.521 4.460 0.020 0.000 0.296 187 C C 1.449 176.453 174.990 0.022 0.000 1.424 187 C CA 0.093 59.024 59.018 -0.144 0.000 2.000 187 C CB -2.306 25.258 27.740 -0.293 0.000 1.262 187 C HN 1.060 nan 8.230 nan 0.000 0.789 188 G N -1.986 106.724 108.800 -0.151 0.000 3.222 188 G HA2 0.660 4.632 3.960 0.020 0.000 0.263 188 G HA3 0.660 4.632 3.960 0.020 0.000 0.263 188 G C -0.984 173.876 174.900 -0.067 0.000 1.312 188 G CA -0.505 44.586 45.100 -0.016 0.000 0.934 188 G HN 0.272 nan 8.290 nan 0.000 0.577 189 F N 1.869 121.689 119.950 -0.216 0.000 2.444 189 F HA 0.394 4.932 4.527 0.019 0.000 0.360 189 F C 0.015 175.677 175.800 -0.229 0.000 1.106 189 F CA -2.052 55.753 58.000 -0.325 0.000 1.170 189 F CB 1.182 40.001 39.000 -0.301 0.000 1.113 189 F HN 0.244 nan 8.300 nan 0.000 0.521 190 D N 6.363 126.476 120.400 -0.479 0.000 2.470 190 D HA -0.044 4.608 4.640 0.020 0.000 0.226 190 D C 0.915 176.702 176.300 -0.855 0.000 1.196 190 D CA -0.004 53.705 54.000 -0.485 0.000 0.979 190 D CB -0.477 40.148 40.800 -0.292 0.000 1.059 190 D HN 0.515 nan 8.370 nan 0.000 0.515 191 F N 2.941 122.268 119.950 -1.039 0.000 2.113 191 F HA -0.176 4.362 4.527 0.019 0.000 0.297 191 F C 2.369 177.871 175.800 -0.497 0.000 1.103 191 F CA 1.819 59.186 58.000 -1.055 0.000 1.248 191 F CB -0.210 38.433 39.000 -0.596 0.000 0.999 191 F HN 0.384 nan 8.300 nan 0.000 0.475 192 S N -0.197 115.325 115.700 -0.298 0.000 2.383 192 S HA -0.054 4.428 4.470 0.020 0.000 0.227 192 S C 2.364 176.810 174.600 -0.257 0.000 1.026 192 S CA 0.938 58.992 58.200 -0.243 0.000 0.981 192 S CB -1.581 61.569 63.200 -0.084 0.000 0.818 192 S HN 0.449 nan 8.310 nan 0.000 0.472 193 G N 1.543 110.201 108.800 -0.236 0.000 2.402 193 G HA2 0.105 4.077 3.960 0.020 0.000 0.216 193 G HA3 0.105 4.077 3.960 0.020 0.000 0.216 193 G C 1.697 176.515 174.900 -0.137 0.000 1.162 193 G CA 0.800 45.808 45.100 -0.153 0.000 0.777 193 G HN 0.771 nan 8.290 nan 0.000 0.539 194 A N 0.434 123.122 122.820 -0.221 0.000 1.877 194 A HA 0.037 4.368 4.320 0.020 0.000 0.216 194 A C 2.362 179.850 177.584 -0.159 0.000 1.186 194 A CA 1.714 53.713 52.037 -0.065 0.000 0.620 194 A CB -0.491 18.496 19.000 -0.021 0.000 0.822 194 A HN 0.431 nan 8.150 nan 0.000 0.443 195 L N -0.050 120.947 121.223 -0.376 0.000 2.156 195 L HA -0.080 4.272 4.340 0.020 0.000 0.208 195 L C 2.292 179.041 176.870 -0.202 0.000 1.095 195 L CA 2.450 57.080 54.840 -0.351 0.000 0.770 195 L CB -0.469 41.253 42.059 -0.562 0.000 0.914 195 L HN 0.632 nan 8.230 nan 0.000 0.439 196 E N -0.708 119.389 120.200 -0.172 0.000 2.051 196 E HA -0.248 4.114 4.350 0.020 0.000 0.192 196 E C 1.600 178.159 176.600 -0.067 0.000 0.991 196 E CA 1.568 57.907 56.400 -0.100 0.000 0.799 196 E CB -0.051 29.601 29.700 -0.079 0.000 0.748 196 E HN 0.497 nan 8.360 nan 0.000 0.449 197 D N 0.576 120.952 120.400 -0.040 0.000 2.104 197 D HA -0.167 4.485 4.640 0.020 0.000 0.194 197 D C 2.074 178.325 176.300 -0.082 0.000 0.994 197 D CA 1.165 55.166 54.000 0.002 0.000 0.830 197 D CB -0.262 40.605 40.800 0.113 0.000 0.959 197 D HN 0.308 nan 8.370 nan 0.000 0.452 198 I N 0.932 121.422 120.570 -0.133 0.000 2.315 198 I HA -0.226 3.956 4.170 0.020 0.000 0.248 198 I C 2.253 178.262 176.117 -0.180 0.000 1.117 198 I CA 1.155 62.321 61.300 -0.224 0.000 1.404 198 I CB -0.201 37.659 38.000 -0.233 0.000 1.071 198 I HN -0.017 nan 8.210 nan 0.000 0.419 199 S N 0.076 115.699 115.700 -0.129 0.000 2.555 199 S HA -0.057 4.425 4.470 0.020 0.000 0.230 199 S C 1.651 176.199 174.600 -0.087 0.000 0.978 199 S CA 0.590 58.731 58.200 -0.099 0.000 0.934 199 S CB -0.237 62.917 63.200 -0.077 0.000 0.766 199 S HN 0.406 nan 8.310 nan 0.000 0.533 200 K N 0.280 120.624 120.400 -0.094 0.000 2.358 200 K HA 0.396 4.728 4.320 0.020 0.000 0.200 200 K C -0.121 176.421 176.600 -0.096 0.000 1.030 200 K CA -0.219 56.029 56.287 -0.065 0.000 1.097 200 K CB 0.255 32.739 32.500 -0.026 0.000 0.862 200 K HN 0.428 nan 8.250 nan 0.000 0.534 201 I N 3.677 124.117 120.570 -0.216 0.000 2.683 201 I HA -0.019 4.163 4.170 0.020 0.000 0.286 201 I C -2.138 173.871 176.117 -0.180 0.000 1.175 201 I CA -1.790 59.274 61.300 -0.393 0.000 1.429 201 I CB 0.156 37.712 38.000 -0.740 0.000 1.371 201 I HN -0.203 nan 8.210 nan 0.000 0.569 202 P HA -0.056 nan 4.420 nan 0.000 0.264 202 P C -0.398 176.917 177.300 0.025 0.000 1.183 202 P CA -0.081 63.036 63.100 0.029 0.000 0.763 202 P CB 0.287 32.055 31.700 0.113 0.000 0.807 203 E N 3.428 123.645 120.200 0.029 0.000 2.437 203 E HA -0.129 4.232 4.350 0.020 0.000 0.263 203 E C -0.312 176.341 176.600 0.087 0.000 1.030 203 E CA -0.112 56.307 56.400 0.032 0.000 0.934 203 E CB -0.102 29.609 29.700 0.020 0.000 0.943 203 E HN 0.411 nan 8.360 nan 0.000 0.444 204 Q N 0.014 119.872 119.800 0.097 0.000 2.494 204 Q HA -0.173 4.178 4.340 0.020 0.000 0.266 204 Q C -0.725 175.500 176.000 0.375 0.000 1.053 204 Q CA 0.830 56.751 55.803 0.198 0.000 1.029 204 Q CB -1.665 27.132 28.738 0.098 0.000 1.423 204 Q HN 0.617 nan 8.270 nan 0.000 0.516 205 S N -0.572 115.290 115.700 0.270 0.000 2.645 205 S HA 0.529 5.011 4.470 0.020 0.000 0.266 205 S C 0.412 175.158 174.600 0.244 0.000 1.258 205 S CA -0.801 57.582 58.200 0.304 0.000 0.990 205 S CB 1.621 64.973 63.200 0.252 0.000 0.967 205 S HN 0.170 nan 8.310 nan 0.000 0.556 206 V N 1.983 121.995 119.914 0.163 0.000 2.465 206 V HA 0.370 4.502 4.120 0.020 0.000 0.279 206 V C -0.433 175.752 176.094 0.151 0.000 1.045 206 V CA -0.547 61.810 62.300 0.094 0.000 0.938 206 V CB 1.082 32.836 31.823 -0.115 0.000 0.986 206 V HN 0.603 nan 8.190 nan 0.000 0.467 207 L N 6.085 127.380 121.223 0.121 0.000 2.305 207 L HA 0.583 4.934 4.340 0.020 0.000 0.284 207 L C -0.675 176.235 176.870 0.067 0.000 1.013 207 L CA -0.058 54.821 54.840 0.064 0.000 0.819 207 L CB 1.329 43.358 42.059 -0.050 0.000 1.227 207 L HN 0.653 nan 8.230 nan 0.000 0.417 208 L N 5.927 127.201 121.223 0.085 0.000 2.292 208 L HA 0.597 4.949 4.340 0.020 0.000 0.284 208 L C -1.334 175.654 176.870 0.198 0.000 1.065 208 L CA -0.268 54.611 54.840 0.064 0.000 0.806 208 L CB 0.833 42.792 42.059 -0.168 0.000 1.175 208 L HN 0.654 nan 8.230 nan 0.000 0.431 209 L N 4.864 126.154 121.223 0.111 0.000 2.438 209 L HA 0.441 4.793 4.340 0.020 0.000 0.270 209 L C -0.665 176.442 176.870 0.395 0.000 0.972 209 L CA -0.668 54.306 54.840 0.222 0.000 0.831 209 L CB 1.828 43.749 42.059 -0.230 0.000 1.273 209 L HN 0.577 nan 8.230 nan 0.000 0.405 210 H N 2.247 121.546 119.070 0.381 0.000 2.767 210 H HA 0.146 4.714 4.556 0.021 0.000 0.316 210 H C 0.631 176.285 175.328 0.543 0.000 1.059 210 H CA -0.106 56.196 56.048 0.424 0.000 1.461 210 H CB 1.880 31.866 29.762 0.374 0.000 1.475 210 H HN 0.859 nan 8.280 nan 0.000 0.531 211 A N 3.475 126.623 122.820 0.547 0.000 2.067 211 A HA 0.004 4.336 4.320 0.020 0.000 0.219 211 A C 0.988 178.772 177.584 0.334 0.000 1.158 211 A CA 1.089 53.324 52.037 0.329 0.000 0.661 211 A CB -0.419 18.614 19.000 0.056 0.000 0.801 211 A HN 0.883 nan 8.150 nan 0.000 0.452 212 C N -6.436 113.124 119.300 0.434 0.000 2.849 212 C HA 0.531 5.002 4.460 0.020 0.000 0.321 212 C C 0.442 175.667 174.990 0.392 0.000 1.245 212 C CA -0.929 58.333 59.018 0.406 0.000 1.176 212 C CB 0.468 28.380 27.740 0.287 0.000 1.317 212 C HN 2.216 nan 8.230 nan 0.000 0.479 213 A N 1.385 124.387 122.820 0.303 0.000 2.312 213 A HA -0.101 4.231 4.320 0.020 0.000 0.286 213 A C 0.435 178.188 177.584 0.282 0.000 1.425 213 A CA 1.455 53.617 52.037 0.209 0.000 0.748 213 A CB -2.023 16.993 19.000 0.028 0.000 1.126 213 A HN 2.538 nan 8.150 nan 0.000 0.368 214 H N 0.949 120.150 119.070 0.218 0.000 3.214 214 H HA 0.043 4.610 4.556 0.018 0.000 0.291 214 H C 0.327 175.703 175.328 0.079 0.000 0.926 214 H CA 1.479 57.573 56.048 0.077 0.000 1.409 214 H CB 0.382 30.113 29.762 -0.052 0.000 1.406 214 H HN 0.698 nan 8.280 nan 0.000 0.561 215 N N 7.158 125.712 118.700 -0.244 0.000 2.426 215 N HA 0.137 4.889 4.740 0.020 0.000 0.275 215 N C -2.075 173.143 175.510 -0.485 0.000 1.019 215 N CA -2.296 50.639 53.050 -0.192 0.000 0.941 215 N CB 1.562 40.044 38.487 -0.009 0.000 1.123 215 N HN 0.407 nan 8.380 nan 0.000 0.486 216 P HA 0.101 nan 4.420 nan 0.000 0.267 216 P C 0.658 177.903 177.300 -0.091 0.000 1.289 216 P CA 0.399 63.366 63.100 -0.222 0.000 0.866 216 P CB 0.373 32.032 31.700 -0.068 0.000 1.309 217 T N -4.977 109.485 114.554 -0.155 0.000 3.037 217 T HA 0.276 4.637 4.350 0.020 0.000 0.252 217 T C 1.663 176.464 174.700 0.168 0.000 1.073 217 T CA 1.068 63.013 62.100 -0.258 0.000 1.091 217 T CB -0.921 67.708 68.868 -0.398 0.000 0.935 217 T HN 0.140 nan 8.240 nan 0.000 0.488 218 G N 0.807 109.762 108.800 0.259 0.000 2.184 218 G HA2 -0.225 3.746 3.960 0.020 0.000 0.264 218 G HA3 -0.225 3.746 3.960 0.020 0.000 0.264 218 G C 0.074 175.110 174.900 0.227 0.000 0.975 218 G CA 0.130 45.375 45.100 0.241 0.000 0.642 218 G HN 0.768 nan 8.290 nan 0.000 0.536 219 V N 1.597 121.656 119.914 0.243 0.000 2.406 219 V HA 0.553 4.685 4.120 0.020 0.000 0.272 219 V C -0.373 175.776 176.094 0.093 0.000 1.043 219 V CA -0.466 61.929 62.300 0.160 0.000 0.915 219 V CB 1.537 33.458 31.823 0.164 0.000 0.988 219 V HN 0.267 nan 8.190 nan 0.000 0.466 220 D N 5.572 125.981 120.400 0.015 0.000 2.457 220 D HA 0.562 5.214 4.640 0.020 0.000 0.240 220 D C -2.572 173.518 176.300 -0.351 0.000 1.041 220 D CA -1.487 52.480 54.000 -0.056 0.000 0.861 220 D CB 1.887 42.782 40.800 0.158 0.000 1.394 220 D HN 0.266 nan 8.370 nan 0.000 0.473 221 P HA 0.253 nan 4.420 nan 0.000 0.272 221 P C -0.184 176.925 177.300 -0.318 0.000 1.240 221 P CA -0.368 62.241 63.100 -0.818 0.000 0.791 221 P CB 0.867 31.720 31.700 -1.411 0.000 0.978 222 R N 1.920 122.338 120.500 -0.137 0.000 2.532 222 R HA 0.240 4.592 4.340 0.020 0.000 0.272 222 R C -1.523 174.845 176.300 0.114 0.000 1.032 222 R CA -1.656 54.444 56.100 -0.000 0.000 1.089 222 R CB -0.069 30.207 30.300 -0.040 0.000 1.098 222 R HN 0.339 nan 8.270 nan 0.000 0.526 223 P HA -0.272 nan 4.420 nan 0.000 0.217 223 P C 0.321 177.674 177.300 0.089 0.000 1.158 223 P CA 1.708 64.768 63.100 -0.066 0.000 0.887 223 P CB 0.143 31.444 31.700 -0.664 0.000 0.792 224 E N -0.301 119.893 120.200 -0.010 0.000 2.130 224 E HA -0.248 4.114 4.350 0.020 0.000 0.196 224 E C 2.064 178.720 176.600 0.095 0.000 0.998 224 E CA 1.111 57.524 56.400 0.020 0.000 0.806 224 E CB -0.777 28.889 29.700 -0.056 0.000 0.738 224 E HN 0.464 nan 8.360 nan 0.000 0.459 225 Q N 0.067 119.918 119.800 0.085 0.000 2.096 225 Q HA -0.082 4.270 4.340 0.020 0.000 0.197 225 Q C 1.874 178.128 176.000 0.423 0.000 0.964 225 Q CA 1.005 56.923 55.803 0.191 0.000 0.838 225 Q CB -0.249 28.578 28.738 0.147 0.000 0.906 225 Q HN 0.376 nan 8.270 nan 0.000 0.444 226 W N 2.026 123.548 121.300 0.370 0.000 2.321 226 W HA -0.226 4.448 4.660 0.023 0.000 0.306 226 W C 2.154 178.957 176.519 0.473 0.000 1.217 226 W CA 0.857 58.490 57.345 0.481 0.000 1.257 226 W CB 0.080 29.873 29.460 0.556 0.000 1.145 226 W HN 0.086 nan 8.180 nan 0.000 0.509 227 K N -0.026 120.725 120.400 0.585 0.000 2.020 227 K HA -0.214 4.118 4.320 0.020 0.000 0.212 227 K C 1.683 178.508 176.600 0.374 0.000 1.050 227 K CA 1.656 58.197 56.287 0.424 0.000 0.929 227 K CB -0.440 32.232 32.500 0.287 0.000 0.714 227 K HN 0.187 nan 8.250 nan 0.000 0.443 228 E N 0.686 121.099 120.200 0.355 0.000 2.208 228 E HA -0.102 4.260 4.350 0.020 0.000 0.193 228 E C 2.149 178.898 176.600 0.248 0.000 0.988 228 E CA 0.698 57.270 56.400 0.288 0.000 0.828 228 E CB -0.183 29.742 29.700 0.374 0.000 0.763 228 E HN 0.355 nan 8.360 nan 0.000 0.478 229 I N 1.709 122.489 120.570 0.349 0.000 2.142 229 I HA -0.278 3.903 4.170 0.020 0.000 0.240 229 I C 2.614 178.825 176.117 0.156 0.000 1.078 229 I CA 1.261 62.739 61.300 0.297 0.000 1.343 229 I CB -0.420 37.868 38.000 0.481 0.000 1.046 229 I HN 0.007 nan 8.210 nan 0.000 0.405 230 A N -0.081 122.776 122.820 0.063 0.000 1.917 230 A HA -0.309 4.022 4.320 0.020 0.000 0.219 230 A C 2.497 179.926 177.584 -0.259 0.000 1.182 230 A CA 2.521 54.236 52.037 -0.537 0.000 0.633 230 A CB -1.016 17.614 19.000 -0.617 0.000 0.819 230 A HN 0.465 nan 8.150 nan 0.000 0.448 231 S N -0.729 114.935 115.700 -0.059 0.000 2.382 231 S HA -0.113 4.369 4.470 0.020 0.000 0.228 231 S C 1.868 176.442 174.600 -0.044 0.000 1.027 231 S CA 1.654 59.833 58.200 -0.035 0.000 0.991 231 S CB -0.567 62.655 63.200 0.038 0.000 0.823 231 S HN 0.322 nan 8.310 nan 0.000 0.469 232 V N 1.567 121.464 119.914 -0.027 0.000 2.270 232 V HA -0.098 4.034 4.120 0.020 0.000 0.245 232 V C 2.585 178.638 176.094 -0.067 0.000 1.043 232 V CA 1.671 63.946 62.300 -0.042 0.000 1.014 232 V CB -1.007 30.792 31.823 -0.040 0.000 0.645 232 V HN 0.433 nan 8.190 nan 0.000 0.447 233 V N 0.281 120.146 119.914 -0.082 0.000 2.250 233 V HA -0.397 3.734 4.120 0.020 0.000 0.250 233 V C 2.479 178.516 176.094 -0.095 0.000 1.060 233 V CA 2.719 64.967 62.300 -0.086 0.000 1.030 233 V CB -0.793 30.970 31.823 -0.100 0.000 0.643 233 V HN 0.576 nan 8.190 nan 0.000 0.445 234 K N 0.169 120.488 120.400 -0.136 0.000 2.032 234 K HA -0.276 4.056 4.320 0.020 0.000 0.209 234 K C 2.363 178.923 176.600 -0.068 0.000 1.048 234 K CA 2.180 58.402 56.287 -0.108 0.000 0.927 234 K CB -0.243 32.178 32.500 -0.132 0.000 0.712 234 K HN 0.434 nan 8.250 nan 0.000 0.441 235 K N 0.356 120.720 120.400 -0.060 0.000 2.057 235 K HA -0.121 4.211 4.320 0.020 0.000 0.206 235 K C 1.428 178.006 176.600 -0.037 0.000 1.050 235 K CA 1.246 57.508 56.287 -0.041 0.000 0.935 235 K CB 0.150 32.630 32.500 -0.033 0.000 0.715 235 K HN -0.036 nan 8.250 nan 0.000 0.439 236 K N 1.001 121.376 120.400 -0.042 0.000 2.444 236 K HA -0.032 4.300 4.320 0.020 0.000 0.193 236 K C 0.166 176.751 176.600 -0.026 0.000 1.024 236 K CA 0.144 56.409 56.287 -0.037 0.000 1.077 236 K CB -0.326 32.142 32.500 -0.054 0.000 0.833 236 K HN 0.269 nan 8.250 nan 0.000 0.517 237 N N 0.979 119.663 118.700 -0.027 0.000 2.756 237 N HA -0.175 4.577 4.740 0.020 0.000 0.248 237 N C -1.039 174.488 175.510 0.028 0.000 1.062 237 N CA 0.295 53.337 53.050 -0.013 0.000 0.696 237 N CB -1.546 36.926 38.487 -0.026 0.000 0.946 237 N HN 0.169 nan 8.380 nan 0.000 0.548 238 L N 0.078 121.317 121.223 0.026 0.000 2.399 238 L HA 0.436 4.788 4.340 0.020 0.000 0.266 238 L C 0.808 177.767 176.870 0.147 0.000 1.114 238 L CA -0.846 54.039 54.840 0.075 0.000 0.804 238 L CB 0.482 42.538 42.059 -0.004 0.000 1.146 238 L HN 0.186 nan 8.230 nan 0.000 0.451 239 F N 1.808 121.824 119.950 0.111 0.000 2.411 239 F HA 0.544 5.083 4.527 0.019 0.000 0.350 239 F C 0.217 176.073 175.800 0.094 0.000 1.114 239 F CA -0.582 57.495 58.000 0.130 0.000 1.135 239 F CB 1.046 40.113 39.000 0.112 0.000 1.120 239 F HN 0.434 nan 8.300 nan 0.000 0.495 240 A N 7.183 129.662 122.820 -0.567 0.000 2.276 240 A HA 0.518 4.850 4.320 0.020 0.000 0.316 240 A C -1.652 175.787 177.584 -0.242 0.000 1.229 240 A CA -0.431 51.453 52.037 -0.254 0.000 0.851 240 A CB 0.065 19.028 19.000 -0.061 0.000 1.165 240 A HN 0.799 nan 8.150 nan 0.000 0.513 241 F N 2.989 122.856 119.950 -0.139 0.000 2.445 241 F HA 0.628 5.168 4.527 0.021 0.000 0.348 241 F C -1.201 174.578 175.800 -0.035 0.000 1.125 241 F CA -0.663 57.391 58.000 0.088 0.000 0.983 241 F CB 0.790 39.926 39.000 0.226 0.000 1.198 241 F HN 0.524 nan 8.300 nan 0.000 0.436 242 F N 3.987 123.990 119.950 0.089 0.000 2.421 242 F HA 0.268 4.808 4.527 0.021 0.000 0.337 242 F C 0.009 175.882 175.800 0.121 0.000 1.105 242 F CA -0.518 57.524 58.000 0.071 0.000 1.049 242 F CB 1.058 39.990 39.000 -0.113 0.000 1.139 242 F HN 0.328 nan 8.300 nan 0.000 0.479 243 D N 4.678 125.286 120.400 0.347 0.000 2.303 243 D HA 0.288 4.940 4.640 0.020 0.000 0.236 243 D C -1.061 175.329 176.300 0.151 0.000 1.068 243 D CA -0.369 53.766 54.000 0.225 0.000 0.830 243 D CB 1.357 42.255 40.800 0.162 0.000 1.109 243 D HN 0.548 nan 8.370 nan 0.000 0.496 244 M N 4.010 123.640 119.600 0.051 0.000 1.960 244 M HA 0.494 4.986 4.480 0.020 0.000 0.271 244 M C -0.675 175.536 176.300 -0.149 0.000 0.862 244 M CA -0.487 54.807 55.300 -0.010 0.000 0.854 244 M CB 1.159 33.723 32.600 -0.060 0.000 1.575 244 M HN 0.348 nan 8.290 nan 0.000 0.375 245 A N 2.852 125.509 122.820 -0.272 0.000 2.308 245 A HA 0.245 4.577 4.320 0.020 0.000 0.217 245 A C 0.007 177.054 177.584 -0.894 0.000 1.216 245 A CA 0.342 51.979 52.037 -0.665 0.000 0.864 245 A CB -0.083 18.344 19.000 -0.954 0.000 0.902 245 A HN 0.859 nan 8.150 nan 0.000 0.499 246 Y N -0.982 119.296 120.300 -0.037 0.000 2.767 246 Y HA 0.267 4.828 4.550 0.020 0.000 0.254 246 Y C 0.591 176.543 175.900 0.086 0.000 1.133 246 Y CA -0.989 57.141 58.100 0.049 0.000 1.225 246 Y CB -0.265 38.300 38.460 0.176 0.000 1.312 246 Y HN 0.337 nan 8.280 nan 0.000 0.560 247 Q N 1.246 121.104 119.800 0.098 0.000 2.618 247 Q HA 0.144 4.495 4.340 0.020 0.000 0.344 247 Q C 1.375 177.430 176.000 0.091 0.000 1.073 247 Q CA 1.899 57.740 55.803 0.063 0.000 1.105 247 Q CB 0.080 28.807 28.738 -0.018 0.000 1.028 247 Q HN 0.806 nan 8.270 nan 0.000 0.397 248 G N 3.870 112.711 108.800 0.067 0.000 2.454 248 G HA2 -0.398 3.573 3.960 0.020 0.000 0.225 248 G HA3 -0.398 3.573 3.960 0.020 0.000 0.225 248 G C 0.325 175.252 174.900 0.045 0.000 1.138 248 G CA 0.368 45.467 45.100 -0.002 0.000 0.667 248 G HN 0.719 nan 8.290 nan 0.000 0.512 249 F N 2.693 122.645 119.950 0.004 0.000 2.259 249 F HA 0.388 4.926 4.527 0.019 0.000 0.298 249 F C 2.720 178.539 175.800 0.031 0.000 1.088 249 F CA 2.042 60.058 58.000 0.026 0.000 1.358 249 F CB -0.291 38.782 39.000 0.122 0.000 1.040 249 F HN 0.454 nan 8.300 nan 0.000 0.505 250 A N 0.089 123.041 122.820 0.219 0.000 1.834 250 A HA -0.238 4.094 4.320 0.020 0.000 0.216 250 A C 2.203 179.769 177.584 -0.030 0.000 1.203 250 A CA 2.642 54.742 52.037 0.104 0.000 0.621 250 A CB -1.345 17.759 19.000 0.174 0.000 0.841 250 A HN 0.480 nan 8.150 nan 0.000 0.446 251 S N -3.435 112.257 115.700 -0.014 0.000 2.559 251 S HA 0.457 4.939 4.470 0.020 0.000 0.226 251 S C 1.325 175.879 174.600 -0.077 0.000 1.000 251 S CA 1.005 59.178 58.200 -0.045 0.000 0.948 251 S CB 0.514 63.708 63.200 -0.011 0.000 0.870 251 S HN 2.083 nan 8.310 nan 0.000 0.497 252 G N 1.415 110.159 108.800 -0.094 0.000 2.253 252 G HA2 -0.238 3.734 3.960 0.020 0.000 0.251 252 G HA3 -0.238 3.734 3.960 0.020 0.000 0.251 252 G C -0.229 174.611 174.900 -0.101 0.000 0.998 252 G CA 0.237 45.267 45.100 -0.117 0.000 0.621 252 G HN 0.623 nan 8.290 nan 0.000 0.524 253 D N 0.828 121.189 120.400 -0.064 0.000 2.460 253 D HA 0.534 5.186 4.640 0.020 0.000 0.232 253 D C 1.609 177.890 176.300 -0.031 0.000 1.079 253 D CA 0.415 54.383 54.000 -0.052 0.000 0.864 253 D CB 0.508 41.287 40.800 -0.036 0.000 1.048 253 D HN 0.192 nan 8.370 nan 0.000 0.523 254 G N 3.336 112.105 108.800 -0.052 0.000 2.469 254 G HA2 -0.286 3.686 3.960 0.020 0.000 0.219 254 G HA3 -0.286 3.686 3.960 0.020 0.000 0.219 254 G C 1.108 176.004 174.900 -0.006 0.000 1.150 254 G CA 0.575 45.656 45.100 -0.032 0.000 0.763 254 G HN 0.496 nan 8.290 nan 0.000 0.561 255 D N 0.531 120.931 120.400 0.001 0.000 2.144 255 D HA -0.060 4.592 4.640 0.020 0.000 0.200 255 D C 2.464 178.812 176.300 0.079 0.000 0.978 255 D CA 0.736 54.754 54.000 0.030 0.000 0.833 255 D CB -0.036 40.783 40.800 0.031 0.000 0.961 255 D HN 0.189 nan 8.370 nan 0.000 0.470 256 K N 0.956 121.392 120.400 0.060 0.000 2.025 256 K HA -0.101 4.231 4.320 0.020 0.000 0.207 256 K C 1.658 178.332 176.600 0.123 0.000 1.049 256 K CA 0.789 57.126 56.287 0.083 0.000 0.933 256 K CB -0.459 32.054 32.500 0.023 0.000 0.714 256 K HN 0.098 nan 8.250 nan 0.000 0.438 257 D N 0.950 121.396 120.400 0.077 0.000 2.133 257 D HA -0.146 4.506 4.640 0.020 0.000 0.195 257 D C 1.406 177.729 176.300 0.037 0.000 0.997 257 D CA 1.404 55.452 54.000 0.081 0.000 0.840 257 D CB -0.101 40.742 40.800 0.071 0.000 0.947 257 D HN 0.221 nan 8.370 nan 0.000 0.452 258 A N -0.703 122.111 122.820 -0.010 0.000 2.302 258 A HA 0.047 4.379 4.320 0.020 0.000 0.219 258 A C 1.671 179.146 177.584 -0.181 0.000 1.243 258 A CA -0.201 51.761 52.037 -0.125 0.000 0.856 258 A CB -0.930 17.988 19.000 -0.135 0.000 0.893 258 A HN 0.341 nan 8.150 nan 0.000 0.491 259 W N 0.569 121.746 121.300 -0.205 0.000 2.381 259 W HA -0.103 4.568 4.660 0.018 0.000 0.301 259 W C 2.135 178.494 176.519 -0.265 0.000 1.205 259 W CA 1.954 59.193 57.345 -0.177 0.000 1.285 259 W CB -0.104 29.296 29.460 -0.100 0.000 1.133 259 W HN 0.337 nan 8.180 nan 0.000 0.521 260 A N 0.077 122.641 122.820 -0.426 0.000 1.877 260 A HA -0.194 4.138 4.320 0.020 0.000 0.216 260 A C 2.026 179.006 177.584 -1.006 0.000 1.186 260 A CA 2.514 54.003 52.037 -0.914 0.000 0.620 260 A CB -1.322 16.645 19.000 -1.722 0.000 0.822 260 A HN 0.187 nan 8.150 nan 0.000 0.443 261 V N 0.297 119.498 119.914 -1.189 0.000 2.252 261 V HA -0.367 3.764 4.120 0.020 0.000 0.249 261 V C 2.650 178.339 176.094 -0.676 0.000 1.056 261 V CA 2.515 64.042 62.300 -1.289 0.000 1.022 261 V CB -0.963 30.264 31.823 -0.993 0.000 0.641 261 V HN 0.557 nan 8.190 nan 0.000 0.445 262 R N -0.755 119.408 120.500 -0.562 0.000 2.103 262 R HA -0.241 4.111 4.340 0.020 0.000 0.242 262 R C 2.345 178.402 176.300 -0.405 0.000 1.142 262 R CA 2.169 58.013 56.100 -0.427 0.000 0.960 262 R CB -0.621 29.447 30.300 -0.387 0.000 0.858 262 R HN 0.710 nan 8.270 nan 0.000 0.439 263 H N -0.098 118.558 119.070 -0.691 0.000 2.357 263 H HA -0.086 4.482 4.556 0.020 0.000 0.301 263 H C 1.639 176.858 175.328 -0.182 0.000 1.082 263 H CA 1.527 57.225 56.048 -0.583 0.000 1.342 263 H CB -0.077 29.043 29.762 -1.070 0.000 1.389 263 H HN 0.038 nan 8.280 nan 0.000 0.511 264 F N 0.297 120.040 119.950 -0.346 0.000 2.126 264 F HA -0.141 4.398 4.527 0.019 0.000 0.299 264 F C 2.403 178.059 175.800 -0.241 0.000 1.096 264 F CA 1.207 59.085 58.000 -0.204 0.000 1.255 264 F CB -0.674 38.341 39.000 0.026 0.000 0.997 264 F HN 0.223 nan 8.300 nan 0.000 0.479 265 I N -0.250 120.272 120.570 -0.080 0.000 2.286 265 I HA -0.264 3.918 4.170 0.020 0.000 0.248 265 I C 2.546 178.568 176.117 -0.159 0.000 1.115 265 I CA 1.551 62.779 61.300 -0.121 0.000 1.392 265 I CB -0.428 37.477 38.000 -0.158 0.000 1.065 265 I HN 0.169 nan 8.210 nan 0.000 0.418 266 E N 0.668 120.734 120.200 -0.225 0.000 2.152 266 E HA -0.219 4.143 4.350 0.020 0.000 0.192 266 E C 1.543 177.996 176.600 -0.246 0.000 0.983 266 E CA 0.839 57.106 56.400 -0.221 0.000 0.818 266 E CB 0.101 29.666 29.700 -0.225 0.000 0.758 266 E HN 0.460 nan 8.360 nan 0.000 0.467 267 Q N -0.163 119.424 119.800 -0.355 0.000 2.431 267 Q HA 0.051 4.403 4.340 0.020 0.000 0.210 267 Q C 0.765 176.654 176.000 -0.185 0.000 0.958 267 Q CA 0.842 56.475 55.803 -0.284 0.000 0.957 267 Q CB 0.488 29.009 28.738 -0.362 0.000 1.007 267 Q HN 0.473 nan 8.270 nan 0.000 0.511 268 G N 1.384 110.094 108.800 -0.150 0.000 2.204 268 G HA2 -0.237 3.735 3.960 0.020 0.000 0.244 268 G HA3 -0.237 3.735 3.960 0.020 0.000 0.244 268 G C -0.089 174.761 174.900 -0.084 0.000 1.062 268 G CA -0.240 44.801 45.100 -0.098 0.000 0.798 268 G HN 0.349 nan 8.290 nan 0.000 0.496 269 I N 0.517 121.036 120.570 -0.086 0.000 2.330 269 I HA 0.223 4.405 4.170 0.020 0.000 0.289 269 I C -0.244 175.851 176.117 -0.037 0.000 1.001 269 I CA -1.007 60.259 61.300 -0.058 0.000 1.193 269 I CB 1.264 39.234 38.000 -0.049 0.000 1.345 269 I HN -0.071 nan 8.210 nan 0.000 0.461 270 N N 6.766 125.442 118.700 -0.038 0.000 2.671 270 N HA 0.099 4.851 4.740 0.020 0.000 0.274 270 N C 0.084 175.529 175.510 -0.108 0.000 1.188 270 N CA -0.087 52.948 53.050 -0.025 0.000 1.065 270 N CB 0.334 38.852 38.487 0.051 0.000 1.415 270 N HN 0.472 nan 8.380 nan 0.000 0.511 271 V N -0.195 119.658 119.914 -0.102 0.000 3.441 271 V HA 0.435 4.567 4.120 0.020 0.000 0.300 271 V C 0.946 176.965 176.094 -0.125 0.000 1.091 271 V CA -0.901 61.302 62.300 -0.162 0.000 1.099 271 V CB 0.669 32.531 31.823 0.064 0.000 1.138 271 V HN 0.589 nan 8.190 nan 0.000 0.471 272 C N 2.093 121.328 119.300 -0.108 0.000 2.822 272 C HA 0.976 5.447 4.460 0.020 0.000 0.341 272 C C -0.630 174.207 174.990 -0.256 0.000 1.301 272 C CA -0.752 58.160 59.018 -0.176 0.000 1.706 272 C CB 0.793 28.532 27.740 -0.003 0.000 2.178 272 C HN 1.444 nan 8.230 nan 0.000 0.481 273 L N 0.678 121.659 121.223 -0.403 0.000 2.549 273 L HA 0.700 5.051 4.340 0.020 0.000 0.259 273 L C -1.176 175.624 176.870 -0.117 0.000 0.934 273 L CA -0.052 54.667 54.840 -0.202 0.000 0.865 273 L CB 1.399 43.331 42.059 -0.212 0.000 1.352 273 L HN 1.077 nan 8.230 nan 0.000 0.410 274 C N 3.122 122.448 119.300 0.043 0.000 2.345 274 C HA 0.768 5.239 4.460 0.020 0.000 0.323 274 C C -0.226 174.785 174.990 0.035 0.000 1.276 274 C CA -0.566 58.536 59.018 0.141 0.000 1.543 274 C CB 1.074 28.965 27.740 0.252 0.000 2.211 274 C HN 0.800 nan 8.230 nan 0.000 0.493 275 Q N 1.134 120.951 119.800 0.028 0.000 2.345 275 Q HA 0.673 5.025 4.340 0.020 0.000 0.268 275 Q C -0.594 175.363 176.000 -0.072 0.000 1.054 275 Q CA -0.153 55.601 55.803 -0.082 0.000 0.835 275 Q CB 2.322 30.997 28.738 -0.105 0.000 1.339 275 Q HN 0.771 nan 8.270 nan 0.000 0.447 276 S N 0.738 116.294 115.700 -0.239 0.000 2.542 276 S HA 0.486 4.967 4.470 0.020 0.000 0.293 276 S C -1.138 173.232 174.600 -0.383 0.000 1.089 276 S CA -0.329 57.744 58.200 -0.211 0.000 0.961 276 S CB 0.624 63.647 63.200 -0.294 0.000 1.062 276 S HN 0.639 nan 8.310 nan 0.000 0.483 277 Y N 1.983 122.209 120.300 -0.123 0.000 2.584 277 Y HA 0.478 5.040 4.550 0.020 0.000 0.254 277 Y C 1.262 177.010 175.900 -0.253 0.000 1.177 277 Y CA -0.007 58.015 58.100 -0.130 0.000 1.216 277 Y CB 0.007 38.420 38.460 -0.078 0.000 1.172 277 Y HN 0.798 nan 8.280 nan 0.000 0.529 281 M N 0.363 120.111 119.600 0.247 0.000 2.300 281 M HA 0.393 4.885 4.480 0.020 0.000 0.313 281 M C 0.625 176.960 176.300 0.059 0.000 0.988 281 M CA 0.650 56.092 55.300 0.237 0.000 1.012 281 M CB 1.042 33.651 32.600 0.014 0.000 1.586 281 M HN 0.342 nan 8.290 nan 0.000 0.562 282 G N 1.668 110.427 108.800 -0.068 0.000 2.249 282 G HA2 -0.248 3.724 3.960 0.020 0.000 0.273 282 G HA3 -0.248 3.724 3.960 0.020 0.000 0.273 282 G C 0.301 175.181 174.900 -0.033 0.000 1.036 282 G CA 0.022 45.091 45.100 -0.051 0.000 0.824 282 G HN 0.503 nan 8.290 nan 0.000 0.504 283 L N -0.855 120.263 121.223 -0.176 0.000 2.653 283 L HA 0.209 4.561 4.340 0.020 0.000 0.231 283 L C 2.337 179.203 176.870 -0.008 0.000 1.153 283 L CA -0.550 54.252 54.840 -0.063 0.000 0.933 283 L CB -0.449 41.559 42.059 -0.086 0.000 1.175 283 L HN 0.353 nan 8.230 nan 0.000 0.473 284 Y N 1.196 121.496 120.300 0.000 0.000 1.971 284 Y HA -0.417 4.145 4.550 0.019 0.000 0.181 284 Y C 2.367 178.263 175.900 -0.005 0.000 1.167 284 Y CA 1.940 60.041 58.100 0.001 0.000 0.869 284 Y CB -1.401 37.072 38.460 0.021 0.000 0.693 284 Y HN 0.274 nan 8.280 nan 0.000 0.587 285 G N -1.023 107.893 108.800 0.193 0.000 3.124 285 G HA2 0.005 3.977 3.960 0.020 0.000 0.212 285 G HA3 0.005 3.977 3.960 0.020 0.000 0.212 285 G C 1.142 176.061 174.900 0.031 0.000 1.181 285 G CA 0.315 45.468 45.100 0.089 0.000 0.803 285 G HN 0.332 nan 8.290 nan 0.000 0.529 286 E N 0.481 120.686 120.200 0.008 0.000 2.415 286 E HA 0.043 4.405 4.350 0.020 0.000 0.197 286 E C 0.434 176.991 176.600 -0.071 0.000 1.007 286 E CA -0.077 56.299 56.400 -0.041 0.000 0.890 286 E CB 0.343 30.003 29.700 -0.066 0.000 0.891 286 E HN 0.179 nan 8.360 nan 0.000 0.496 287 R N -0.215 120.252 120.500 -0.054 0.000 2.958 287 R HA -0.099 4.252 4.340 0.020 0.000 0.277 287 R C -0.905 175.333 176.300 -0.103 0.000 0.940 287 R CA 0.164 56.226 56.100 -0.064 0.000 0.664 287 R CB -3.066 27.192 30.300 -0.070 0.000 1.551 287 R HN -0.082 nan 8.270 nan 0.000 0.455 288 V N 0.379 120.240 119.914 -0.088 0.000 2.407 288 V HA 0.900 5.032 4.120 0.020 0.000 0.291 288 V C 0.991 177.151 176.094 0.111 0.000 1.018 288 V CA 0.081 62.297 62.300 -0.141 0.000 0.842 288 V CB 2.124 33.789 31.823 -0.265 0.000 0.996 288 V HN 0.735 nan 8.190 nan 0.000 0.426 289 G N 2.878 111.788 108.800 0.184 0.000 2.645 289 G HA2 0.918 4.890 3.960 0.020 0.000 0.292 289 G HA3 0.918 4.890 3.960 0.020 0.000 0.292 289 G C -1.421 173.750 174.900 0.452 0.000 1.415 289 G CA -0.059 45.272 45.100 0.385 0.000 0.785 289 G HN 1.114 nan 8.290 nan 0.000 0.483 290 A N -1.076 121.968 122.820 0.373 0.000 2.587 290 A HA 0.819 5.150 4.320 0.020 0.000 0.293 290 A C -2.130 175.610 177.584 0.260 0.000 1.087 290 A CA -0.596 51.630 52.037 0.314 0.000 0.692 290 A CB 1.884 21.005 19.000 0.202 0.000 1.291 290 A HN 1.652 nan 8.150 nan 0.000 0.407 291 F N 0.768 120.765 119.950 0.077 0.000 2.507 291 F HA 0.746 5.284 4.527 0.019 0.000 0.325 291 F C -0.383 175.417 175.800 -0.001 0.000 1.116 291 F CA -0.141 57.874 58.000 0.025 0.000 0.930 291 F CB 2.369 41.389 39.000 0.033 0.000 1.146 291 F HN 0.465 nan 8.300 nan 0.000 0.447 292 T N 5.608 119.645 114.554 -0.862 0.000 2.879 292 T HA 0.568 4.930 4.350 0.020 0.000 0.290 292 T C -1.243 172.989 174.700 -0.781 0.000 0.993 292 T CA -0.553 61.207 62.100 -0.567 0.000 0.975 292 T CB 1.581 70.272 68.868 -0.296 0.000 0.981 292 T HN 0.361 nan 8.240 nan 0.000 0.439 293 V N 3.640 123.257 119.914 -0.495 0.000 2.459 293 V HA 0.490 4.621 4.120 0.020 0.000 0.295 293 V C -0.066 175.991 176.094 -0.061 0.000 1.029 293 V CA -0.784 61.359 62.300 -0.262 0.000 0.874 293 V CB 1.859 33.581 31.823 -0.169 0.000 0.985 293 V HN 0.685 nan 8.190 nan 0.000 0.438 294 V N 4.355 124.263 119.914 -0.010 0.000 2.394 294 V HA 0.404 4.536 4.120 0.020 0.000 0.282 294 V C 0.132 176.268 176.094 0.069 0.000 1.031 294 V CA -0.157 62.164 62.300 0.037 0.000 0.881 294 V CB 1.166 32.974 31.823 -0.025 0.000 0.982 294 V HN 1.087 nan 8.190 nan 0.000 0.451 295 C N 3.498 122.844 119.300 0.076 0.000 2.803 295 C HA 0.408 4.880 4.460 0.020 0.000 0.389 295 C C 1.972 176.998 174.990 0.060 0.000 1.433 295 C CA -0.874 58.191 59.018 0.079 0.000 1.714 295 C CB 1.551 29.329 27.740 0.063 0.000 2.106 295 C HN 0.952 nan 8.230 nan 0.000 0.480 296 K N 0.535 120.971 120.400 0.059 0.000 2.147 296 K HA -0.104 4.228 4.320 0.020 0.000 0.205 296 K C -0.155 176.461 176.600 0.027 0.000 1.049 296 K CA 2.120 58.432 56.287 0.041 0.000 0.936 296 K CB -0.036 32.489 32.500 0.043 0.000 0.722 296 K HN 0.940 nan 8.250 nan 0.000 0.446 297 D N -4.133 116.281 120.400 0.024 0.000 2.725 297 D HA 0.153 4.805 4.640 0.020 0.000 0.292 297 D C -0.114 176.183 176.300 -0.005 0.000 1.288 297 D CA -0.153 53.854 54.000 0.012 0.000 0.784 297 D CB 0.491 41.296 40.800 0.007 0.000 1.308 297 D HN -0.133 nan 8.370 nan 0.000 0.429 298 A N -0.424 122.385 122.820 -0.019 0.000 2.015 298 A HA -0.137 4.195 4.320 0.020 0.000 0.219 298 A C 1.742 179.295 177.584 -0.052 0.000 1.163 298 A CA 1.573 53.579 52.037 -0.052 0.000 0.646 298 A CB -0.729 18.239 19.000 -0.053 0.000 0.806 298 A HN 0.585 nan 8.150 nan 0.000 0.448 299 E N 0.325 120.507 120.200 -0.030 0.000 2.051 299 E HA -0.238 4.124 4.350 0.020 0.000 0.192 299 E C 1.954 178.539 176.600 -0.024 0.000 0.991 299 E CA 1.634 58.019 56.400 -0.025 0.000 0.799 299 E CB -0.191 29.501 29.700 -0.013 0.000 0.748 299 E HN 0.816 nan 8.360 nan 0.000 0.449 300 E N -0.220 119.973 120.200 -0.011 0.000 2.152 300 E HA -0.090 4.272 4.350 0.020 0.000 0.192 300 E C 1.888 178.479 176.600 -0.016 0.000 0.983 300 E CA 0.874 57.274 56.400 0.001 0.000 0.818 300 E CB -0.100 29.617 29.700 0.028 0.000 0.758 300 E HN 0.229 nan 8.360 nan 0.000 0.467 301 A N 1.165 123.960 122.820 -0.041 0.000 1.972 301 A HA -0.173 4.158 4.320 0.020 0.000 0.219 301 A C 1.964 179.490 177.584 -0.096 0.000 1.169 301 A CA 1.502 53.489 52.037 -0.083 0.000 0.635 301 A CB -0.266 18.648 19.000 -0.143 0.000 0.810 301 A HN 0.167 nan 8.150 nan 0.000 0.446 302 K N -0.418 119.934 120.400 -0.080 0.000 2.057 302 K HA -0.073 4.259 4.320 0.020 0.000 0.206 302 K C 2.278 178.844 176.600 -0.057 0.000 1.050 302 K CA 1.316 57.559 56.287 -0.073 0.000 0.935 302 K CB -0.177 32.288 32.500 -0.058 0.000 0.715 302 K HN 0.386 nan 8.250 nan 0.000 0.439 303 R N 0.560 121.032 120.500 -0.046 0.000 2.080 303 R HA -0.126 4.226 4.340 0.020 0.000 0.236 303 R C 2.334 178.600 176.300 -0.056 0.000 1.137 303 R CA 1.621 57.694 56.100 -0.045 0.000 0.943 303 R CB -0.761 29.515 30.300 -0.040 0.000 0.846 303 R HN 0.010 nan 8.270 nan 0.000 0.431 304 V N 1.348 121.238 119.914 -0.041 0.000 2.287 304 V HA -0.291 3.841 4.120 0.020 0.000 0.248 304 V C 2.392 178.439 176.094 -0.078 0.000 1.053 304 V CA 2.126 64.404 62.300 -0.038 0.000 1.027 304 V CB -0.611 31.174 31.823 -0.065 0.000 0.646 304 V HN 0.437 nan 8.190 nan 0.000 0.447 305 E N 0.809 120.959 120.200 -0.083 0.000 2.049 305 E HA -0.296 4.066 4.350 0.020 0.000 0.198 305 E C 2.393 178.977 176.600 -0.027 0.000 1.007 305 E CA 2.165 58.524 56.400 -0.068 0.000 0.809 305 E CB -0.226 29.425 29.700 -0.081 0.000 0.749 305 E HN 0.738 nan 8.360 nan 0.000 0.450 306 S N 0.211 115.898 115.700 -0.022 0.000 2.370 306 S HA -0.219 4.263 4.470 0.020 0.000 0.226 306 S C 1.954 176.574 174.600 0.034 0.000 1.033 306 S CA 1.215 59.415 58.200 -0.001 0.000 1.011 306 S CB -0.317 62.879 63.200 -0.007 0.000 0.852 306 S HN 0.276 nan 8.310 nan 0.000 0.457 307 Q N 0.354 120.180 119.800 0.042 0.000 2.172 307 Q HA 0.157 4.509 4.340 0.020 0.000 0.200 307 Q C 2.161 178.314 176.000 0.255 0.000 0.964 307 Q CA 0.507 56.395 55.803 0.142 0.000 0.855 307 Q CB -0.606 28.131 28.738 -0.002 0.000 0.918 307 Q HN 0.431 nan 8.270 nan 0.000 0.444 308 L N 1.265 122.583 121.223 0.159 0.000 2.046 308 L HA -0.158 4.193 4.340 0.020 0.000 0.208 308 L C 2.053 178.976 176.870 0.089 0.000 1.077 308 L CA 1.786 56.698 54.840 0.121 0.000 0.747 308 L CB -0.572 41.485 42.059 -0.004 0.000 0.896 308 L HN 0.100 nan 8.230 nan 0.000 0.432 309 K N -0.864 119.567 120.400 0.051 0.000 2.148 309 K HA -0.072 4.260 4.320 0.020 0.000 0.204 309 K C 2.029 178.636 176.600 0.012 0.000 1.050 309 K CA 1.056 57.351 56.287 0.014 0.000 0.942 309 K CB -0.115 32.386 32.500 0.002 0.000 0.724 309 K HN 0.264 nan 8.250 nan 0.000 0.446 310 I N 0.725 121.329 120.570 0.058 0.000 2.493 310 I HA -0.232 3.950 4.170 0.020 0.000 0.254 310 I C 1.826 177.973 176.117 0.051 0.000 1.160 310 I CA 0.956 62.290 61.300 0.056 0.000 1.445 310 I CB -0.007 38.051 38.000 0.096 0.000 1.086 310 I HN 0.117 nan 8.210 nan 0.000 0.433 311 L N -0.057 121.219 121.223 0.088 0.000 2.209 311 L HA -0.062 4.290 4.340 0.020 0.000 0.207 311 L C 2.340 179.193 176.870 -0.028 0.000 1.094 311 L CA 0.904 55.783 54.840 0.065 0.000 0.790 311 L CB -0.124 42.028 42.059 0.155 0.000 0.932 311 L HN 0.159 nan 8.230 nan 0.000 0.447 312 I N -0.697 119.828 120.570 -0.075 0.000 2.233 312 I HA -0.254 3.928 4.170 0.020 0.000 0.243 312 I C 2.717 178.604 176.117 -0.382 0.000 1.093 312 I CA 0.883 62.021 61.300 -0.271 0.000 1.380 312 I CB -0.303 37.549 38.000 -0.246 0.000 1.067 312 I HN 0.195 nan 8.210 nan 0.000 0.413 313 R N 1.296 121.661 120.500 -0.226 0.000 2.113 313 R HA -0.189 4.163 4.340 0.020 0.000 0.244 313 R C -0.817 175.373 176.300 -0.184 0.000 1.142 313 R CA 2.109 58.088 56.100 -0.202 0.000 0.953 313 R CB -1.065 29.163 30.300 -0.120 0.000 0.860 313 R HN 0.256 nan 8.270 nan 0.000 0.438 314 P HA 0.030 nan 4.420 nan 0.000 0.249 314 P C 0.436 177.688 177.300 -0.080 0.000 1.229 314 P CA 0.730 63.777 63.100 -0.088 0.000 0.788 314 P CB 0.203 31.871 31.700 -0.053 0.000 1.072 315 L N -1.579 119.565 121.223 -0.132 0.000 2.200 315 L HA 0.029 4.381 4.340 0.020 0.000 0.200 315 L C 1.448 178.357 176.870 0.065 0.000 1.072 315 L CA 1.163 55.987 54.840 -0.027 0.000 0.787 315 L CB -0.288 41.794 42.059 0.039 0.000 0.957 315 L HN 0.054 nan 8.230 nan 0.000 0.459 316 Y N -6.051 114.238 120.300 -0.018 0.000 2.957 316 Y HA 0.454 5.016 4.550 0.020 0.000 0.274 316 Y C 1.132 177.010 175.900 -0.037 0.000 1.065 316 Y CA -0.045 58.043 58.100 -0.021 0.000 1.273 316 Y CB -0.036 38.417 38.460 -0.011 0.000 1.358 316 Y HN -0.058 nan 8.280 nan 0.000 0.585 317 S N 0.867 116.433 115.700 -0.223 0.000 1.694 317 S HA -0.357 4.125 4.470 0.020 0.000 0.236 317 S C 0.035 174.520 174.600 -0.192 0.000 0.821 317 S CA 2.323 60.403 58.200 -0.199 0.000 1.530 317 S CB -1.421 61.684 63.200 -0.158 0.000 1.703 317 S HN 1.032 nan 8.310 nan 0.000 0.517 318 N N 0.481 119.178 118.700 -0.005 0.000 3.043 318 N HA 0.599 5.351 4.740 0.020 0.000 0.243 318 N C -3.537 172.150 175.510 0.294 0.000 1.347 318 N CA -1.287 51.830 53.050 0.112 0.000 0.896 318 N CB 1.256 39.742 38.487 -0.001 0.000 1.501 318 N HN 0.250 nan 8.380 nan 0.000 0.504 319 P HA 0.474 nan 4.420 nan 0.000 0.281 319 P C -2.773 174.554 177.300 0.046 0.000 1.264 319 P CA -1.301 61.883 63.100 0.141 0.000 0.824 319 P CB 0.599 32.378 31.700 0.131 0.000 1.092 320 P HA 0.288 nan 4.420 nan 0.000 0.286 320 P C 0.871 178.120 177.300 -0.086 0.000 1.261 320 P CA -0.482 62.591 63.100 -0.045 0.000 0.821 320 P CB 1.594 33.252 31.700 -0.070 0.000 1.013 321 L N 1.762 122.946 121.223 -0.066 0.000 2.007 321 L HA -0.156 4.196 4.340 0.020 0.000 0.205 321 L C 2.300 179.100 176.870 -0.118 0.000 1.073 321 L CA 1.494 56.286 54.840 -0.081 0.000 0.744 321 L CB -0.696 41.333 42.059 -0.050 0.000 0.898 321 L HN 0.385 nan 8.230 nan 0.000 0.435 322 N N 0.124 118.762 118.700 -0.104 0.000 2.011 322 N HA -0.199 4.553 4.740 0.020 0.000 0.199 322 N C 1.659 177.076 175.510 -0.156 0.000 1.047 322 N CA 2.017 55.002 53.050 -0.109 0.000 0.863 322 N CB -0.523 37.913 38.487 -0.085 0.000 1.056 322 N HN 0.328 nan 8.380 nan 0.000 0.427 323 G N -0.770 107.917 108.800 -0.188 0.000 2.422 323 G HA2 -0.093 3.879 3.960 0.020 0.000 0.218 323 G HA3 -0.093 3.879 3.960 0.020 0.000 0.218 323 G C 1.454 176.128 174.900 -0.377 0.000 1.140 323 G CA 0.894 45.849 45.100 -0.241 0.000 0.775 323 G HN 0.481 nan 8.290 nan 0.000 0.545 324 A N 0.354 122.898 122.820 -0.461 0.000 2.067 324 A HA 0.116 4.447 4.320 0.020 0.000 0.219 324 A C 2.386 179.759 177.584 -0.351 0.000 1.158 324 A CA 1.332 52.963 52.037 -0.677 0.000 0.661 324 A CB -0.248 18.354 19.000 -0.663 0.000 0.801 324 A HN 0.355 nan 8.150 nan 0.000 0.452 325 R N -0.547 119.817 120.500 -0.226 0.000 2.052 325 R HA 0.091 4.443 4.340 0.020 0.000 0.226 325 R C 1.962 178.178 176.300 -0.141 0.000 1.145 325 R CA 1.323 57.339 56.100 -0.139 0.000 0.952 325 R CB -0.447 29.791 30.300 -0.103 0.000 0.847 325 R HN 0.519 nan 8.270 nan 0.000 0.431 326 I N 0.867 121.344 120.570 -0.156 0.000 2.113 326 I HA -0.387 3.795 4.170 0.020 0.000 0.242 326 I C 2.549 178.544 176.117 -0.203 0.000 1.057 326 I CA 1.783 62.988 61.300 -0.159 0.000 1.314 326 I CB -0.445 37.459 38.000 -0.159 0.000 1.022 326 I HN 0.278 nan 8.210 nan 0.000 0.408 327 A N 0.327 122.988 122.820 -0.265 0.000 1.872 327 A HA -0.044 4.288 4.320 0.020 0.000 0.214 327 A C 2.551 180.023 177.584 -0.187 0.000 1.187 327 A CA 1.565 53.414 52.037 -0.314 0.000 0.614 327 A CB -0.885 17.842 19.000 -0.455 0.000 0.826 327 A HN 0.437 nan 8.150 nan 0.000 0.442 328 A N -0.640 122.135 122.820 -0.075 0.000 1.908 328 A HA -0.141 4.190 4.320 0.020 0.000 0.218 328 A C 2.306 179.855 177.584 -0.058 0.000 1.181 328 A CA 2.479 54.508 52.037 -0.013 0.000 0.627 328 A CB -1.415 17.601 19.000 0.025 0.000 0.818 328 A HN 0.439 nan 8.150 nan 0.000 0.445 329 T N 0.371 114.881 114.554 -0.074 0.000 2.720 329 T HA -0.118 4.244 4.350 0.020 0.000 0.268 329 T C 1.801 176.461 174.700 -0.067 0.000 1.037 329 T CA 1.541 63.604 62.100 -0.062 0.000 1.144 329 T CB -0.436 68.395 68.868 -0.062 0.000 0.864 329 T HN 0.441 nan 8.240 nan 0.000 0.444 330 I N 0.717 121.218 120.570 -0.116 0.000 2.179 330 I HA -0.139 4.043 4.170 0.020 0.000 0.242 330 I C 2.142 178.215 176.117 -0.075 0.000 1.088 330 I CA 1.380 62.610 61.300 -0.116 0.000 1.357 330 I CB -0.392 37.445 38.000 -0.272 0.000 1.051 330 I HN 0.201 nan 8.210 nan 0.000 0.409 331 L N 0.044 121.196 121.223 -0.118 0.000 2.291 331 L HA -0.101 4.250 4.340 0.020 0.000 0.214 331 L C 2.409 179.274 176.870 -0.008 0.000 1.120 331 L CA 1.388 56.196 54.840 -0.054 0.000 0.799 331 L CB -0.768 41.236 42.059 -0.093 0.000 0.925 331 L HN 0.387 nan 8.230 nan 0.000 0.446 332 T N -5.136 109.407 114.554 -0.018 0.000 3.044 332 T HA 0.018 4.380 4.350 0.020 0.000 0.250 332 T C 1.020 175.724 174.700 0.006 0.000 1.081 332 T CA 0.160 62.257 62.100 -0.005 0.000 1.040 332 T CB 0.087 68.948 68.868 -0.011 0.000 0.962 332 T HN 0.136 nan 8.240 nan 0.000 0.506 333 S N 2.426 118.133 115.700 0.011 0.000 2.466 333 S HA 0.401 4.883 4.470 0.020 0.000 0.313 333 S C -1.842 172.780 174.600 0.037 0.000 1.078 333 S CA -1.487 56.725 58.200 0.019 0.000 1.115 333 S CB 1.050 64.258 63.200 0.014 0.000 1.006 333 S HN -0.044 nan 8.310 nan 0.000 0.487 334 P HA -0.155 nan 4.420 nan 0.000 0.217 334 P C 0.751 178.082 177.300 0.053 0.000 1.151 334 P CA 1.322 64.449 63.100 0.045 0.000 0.849 334 P CB 0.122 31.841 31.700 0.032 0.000 0.787 335 D N -0.721 119.706 120.400 0.044 0.000 2.087 335 D HA -0.142 4.510 4.640 0.020 0.000 0.192 335 D C 2.130 178.473 176.300 0.070 0.000 0.993 335 D CA 1.041 55.070 54.000 0.048 0.000 0.828 335 D CB -1.094 39.728 40.800 0.036 0.000 0.968 335 D HN 0.141 nan 8.370 nan 0.000 0.448 336 L N 0.421 121.687 121.223 0.071 0.000 2.043 336 L HA -0.228 4.124 4.340 0.020 0.000 0.212 336 L C 2.706 179.679 176.870 0.171 0.000 1.075 336 L CA 1.271 56.169 54.840 0.096 0.000 0.752 336 L CB -0.270 41.825 42.059 0.060 0.000 0.891 336 L HN 0.040 nan 8.230 nan 0.000 0.432 337 R N 0.348 120.949 120.500 0.168 0.000 2.082 337 R HA -0.240 4.112 4.340 0.020 0.000 0.234 337 R C 2.467 178.931 176.300 0.273 0.000 1.136 337 R CA 1.930 58.199 56.100 0.282 0.000 0.935 337 R CB -0.245 30.178 30.300 0.205 0.000 0.842 337 R HN 0.159 nan 8.270 nan 0.000 0.430 338 K N 0.571 121.058 120.400 0.145 0.000 2.032 338 K HA -0.267 4.065 4.320 0.020 0.000 0.209 338 K C 2.139 178.781 176.600 0.070 0.000 1.048 338 K CA 2.103 58.437 56.287 0.079 0.000 0.927 338 K CB -0.205 32.326 32.500 0.053 0.000 0.712 338 K HN 0.391 nan 8.250 nan 0.000 0.441 339 Q N -0.493 119.367 119.800 0.100 0.000 2.124 339 Q HA -0.204 4.148 4.340 0.020 0.000 0.202 339 Q C 1.945 178.020 176.000 0.124 0.000 0.977 339 Q CA 1.863 57.722 55.803 0.093 0.000 0.850 339 Q CB -0.322 28.474 28.738 0.097 0.000 0.901 339 Q HN 0.507 nan 8.270 nan 0.000 0.429 340 W N 1.133 122.447 121.300 0.023 0.000 2.378 340 W HA -0.158 4.514 4.660 0.019 0.000 0.313 340 W C 1.542 178.081 176.519 0.034 0.000 1.197 340 W CA 1.417 58.779 57.345 0.029 0.000 1.304 340 W CB -0.612 28.866 29.460 0.031 0.000 1.148 340 W HN 0.124 nan 8.180 nan 0.000 0.494 341 L N 0.822 121.751 121.223 -0.490 0.000 2.137 341 L HA -0.326 4.026 4.340 0.020 0.000 0.213 341 L C 2.577 179.239 176.870 -0.347 0.000 1.085 341 L CA 1.926 56.398 54.840 -0.612 0.000 0.760 341 L CB -1.048 40.804 42.059 -0.346 0.000 0.893 341 L HN 0.210 nan 8.230 nan 0.000 0.434 342 Q N -0.378 119.316 119.800 -0.177 0.000 2.172 342 Q HA -0.172 4.180 4.340 0.020 0.000 0.200 342 Q C 2.052 177.992 176.000 -0.100 0.000 0.964 342 Q CA 1.102 56.840 55.803 -0.110 0.000 0.855 342 Q CB -0.015 28.696 28.738 -0.044 0.000 0.918 342 Q HN 0.547 nan 8.270 nan 0.000 0.444 343 E N 0.006 120.158 120.200 -0.080 0.000 2.150 343 E HA -0.134 4.227 4.350 0.020 0.000 0.193 343 E C 1.964 178.530 176.600 -0.057 0.000 0.985 343 E CA 0.989 57.392 56.400 0.003 0.000 0.814 343 E CB 0.168 29.933 29.700 0.107 0.000 0.752 343 E HN 0.116 nan 8.360 nan 0.000 0.466 344 V N 1.364 121.151 119.914 -0.211 0.000 2.323 344 V HA -0.205 3.927 4.120 0.020 0.000 0.244 344 V C 2.301 178.277 176.094 -0.197 0.000 1.041 344 V CA 1.406 63.575 62.300 -0.218 0.000 1.025 344 V CB -0.338 31.218 31.823 -0.445 0.000 0.656 344 V HN 0.155 nan 8.190 nan 0.000 0.451 345 K N 0.199 120.478 120.400 -0.201 0.000 2.113 345 K HA -0.198 4.134 4.320 0.020 0.000 0.208 345 K C 2.144 178.659 176.600 -0.141 0.000 1.047 345 K CA 1.628 57.819 56.287 -0.160 0.000 0.928 345 K CB -0.633 31.787 32.500 -0.135 0.000 0.716 345 K HN 0.543 nan 8.250 nan 0.000 0.446 346 G N 1.206 109.934 108.800 -0.119 0.000 2.459 346 G HA2 -0.284 3.688 3.960 0.020 0.000 0.217 346 G HA3 -0.284 3.688 3.960 0.020 0.000 0.217 346 G C 1.505 176.315 174.900 -0.149 0.000 1.183 346 G CA 0.989 46.027 45.100 -0.103 0.000 0.776 346 G HN 0.223 nan 8.290 nan 0.000 0.552 347 M N 0.676 120.139 119.600 -0.229 0.000 2.086 347 M HA 0.004 4.496 4.480 0.020 0.000 0.261 347 M C 3.089 179.167 176.300 -0.371 0.000 1.067 347 M CA 1.420 56.474 55.300 -0.411 0.000 1.116 347 M CB -0.273 31.965 32.600 -0.605 0.000 1.348 347 M HN 0.320 nan 8.290 nan 0.000 0.407 348 A N 0.301 122.892 122.820 -0.381 0.000 1.933 348 A HA -0.187 4.145 4.320 0.020 0.000 0.218 348 A C 1.698 179.152 177.584 -0.217 0.000 1.175 348 A CA 1.994 53.809 52.037 -0.368 0.000 0.628 348 A CB -0.677 18.159 19.000 -0.274 0.000 0.814 348 A HN 0.390 nan 8.150 nan 0.000 0.444 349 D N -0.912 119.393 120.400 -0.158 0.000 2.117 349 D HA -0.116 4.536 4.640 0.020 0.000 0.198 349 D C 2.091 178.344 176.300 -0.078 0.000 0.982 349 D CA 1.192 55.131 54.000 -0.102 0.000 0.828 349 D CB -0.304 40.446 40.800 -0.083 0.000 0.967 349 D HN 0.534 nan 8.370 nan 0.000 0.464 350 R N 0.509 120.972 120.500 -0.061 0.000 2.073 350 R HA -0.114 4.238 4.340 0.020 0.000 0.234 350 R C 2.129 178.413 176.300 -0.026 0.000 1.134 350 R CA 0.868 56.958 56.100 -0.017 0.000 0.952 350 R CB -0.124 30.211 30.300 0.058 0.000 0.850 350 R HN 0.038 nan 8.270 nan 0.000 0.433 351 I N 1.348 121.897 120.570 -0.036 0.000 2.118 351 I HA -0.319 3.863 4.170 0.020 0.000 0.241 351 I C 2.455 178.528 176.117 -0.074 0.000 1.070 351 I CA 1.567 62.826 61.300 -0.069 0.000 1.327 351 I CB -1.087 36.826 38.000 -0.145 0.000 1.034 351 I HN 0.284 nan 8.210 nan 0.000 0.405 352 I N 0.459 120.978 120.570 -0.084 0.000 2.208 352 I HA -0.328 3.854 4.170 0.020 0.000 0.245 352 I C 2.840 178.928 176.117 -0.049 0.000 1.097 352 I CA 1.693 62.955 61.300 -0.063 0.000 1.363 352 I CB -0.355 37.606 38.000 -0.064 0.000 1.051 352 I HN 0.260 nan 8.210 nan 0.000 0.413 353 S N 0.686 116.357 115.700 -0.048 0.000 2.370 353 S HA -0.211 4.271 4.470 0.020 0.000 0.226 353 S C 2.153 176.729 174.600 -0.040 0.000 1.033 353 S CA 1.302 59.477 58.200 -0.041 0.000 1.011 353 S CB -0.059 63.118 63.200 -0.038 0.000 0.852 353 S HN 0.246 nan 8.310 nan 0.000 0.457 354 M N 1.095 120.669 119.600 -0.044 0.000 2.175 354 M HA 0.050 4.542 4.480 0.020 0.000 0.264 354 M C 2.258 178.527 176.300 -0.051 0.000 1.063 354 M CA 1.236 56.508 55.300 -0.047 0.000 1.119 354 M CB -1.324 31.246 32.600 -0.050 0.000 1.377 354 M HN 0.401 nan 8.290 nan 0.000 0.415 355 R N -0.604 119.867 120.500 -0.047 0.000 2.081 355 R HA -0.103 4.249 4.340 0.020 0.000 0.235 355 R C 2.204 178.477 176.300 -0.046 0.000 1.131 355 R CA 1.876 57.950 56.100 -0.044 0.000 0.960 355 R CB -0.736 29.547 30.300 -0.029 0.000 0.856 355 R HN 0.373 nan 8.270 nan 0.000 0.436 356 T N 0.888 115.419 114.554 -0.038 0.000 2.770 356 T HA -0.129 4.233 4.350 0.020 0.000 0.263 356 T C 1.832 176.510 174.700 -0.038 0.000 1.039 356 T CA 1.007 63.088 62.100 -0.031 0.000 1.142 356 T CB -0.120 68.732 68.868 -0.026 0.000 0.868 356 T HN 0.290 nan 8.240 nan 0.000 0.435 357 Q N 0.208 119.983 119.800 -0.042 0.000 2.096 357 Q HA -0.100 4.252 4.340 0.020 0.000 0.204 357 Q C 2.306 178.266 176.000 -0.066 0.000 0.982 357 Q CA 1.128 56.904 55.803 -0.045 0.000 0.850 357 Q CB -0.341 28.374 28.738 -0.039 0.000 0.901 357 Q HN 0.296 nan 8.270 nan 0.000 0.422 358 L N -0.048 121.124 121.223 -0.085 0.000 2.017 358 L HA -0.155 4.197 4.340 0.020 0.000 0.208 358 L C 2.073 178.844 176.870 -0.165 0.000 1.073 358 L CA 1.551 56.310 54.840 -0.134 0.000 0.745 358 L CB -0.661 41.306 42.059 -0.154 0.000 0.894 358 L HN 0.001 nan 8.230 nan 0.000 0.432 359 V N -0.087 119.754 119.914 -0.121 0.000 2.287 359 V HA -0.289 3.843 4.120 0.020 0.000 0.248 359 V C 2.823 178.886 176.094 -0.052 0.000 1.053 359 V CA 1.965 64.215 62.300 -0.083 0.000 1.027 359 V CB -1.129 30.690 31.823 -0.007 0.000 0.646 359 V HN 0.772 nan 8.190 nan 0.000 0.447 360 S N 0.047 115.722 115.700 -0.042 0.000 2.406 360 S HA -0.177 4.305 4.470 0.020 0.000 0.228 360 S C 1.649 176.225 174.600 -0.041 0.000 1.020 360 S CA 1.684 59.869 58.200 -0.025 0.000 0.965 360 S CB -0.855 62.333 63.200 -0.020 0.000 0.798 360 S HN 0.702 nan 8.310 nan 0.000 0.488 361 N N 1.284 119.946 118.700 -0.064 0.000 2.244 361 N HA 0.118 4.870 4.740 0.020 0.000 0.183 361 N C 1.579 177.032 175.510 -0.096 0.000 1.016 361 N CA 1.185 54.194 53.050 -0.070 0.000 0.866 361 N CB -0.364 38.081 38.487 -0.069 0.000 0.980 361 N HN 0.341 nan 8.380 nan 0.000 0.430 362 L N 0.798 121.936 121.223 -0.143 0.000 2.141 362 L HA -0.116 4.236 4.340 0.020 0.000 0.209 362 L C 2.174 179.009 176.870 -0.058 0.000 1.094 362 L CA 1.131 55.871 54.840 -0.166 0.000 0.763 362 L CB -0.145 41.676 42.059 -0.397 0.000 0.908 362 L HN 0.080 nan 8.230 nan 0.000 0.437 363 K N 0.011 120.404 120.400 -0.012 0.000 2.025 363 K HA -0.150 4.182 4.320 0.020 0.000 0.207 363 K C 2.148 178.727 176.600 -0.036 0.000 1.049 363 K CA 1.231 57.522 56.287 0.007 0.000 0.933 363 K CB -0.013 32.500 32.500 0.021 0.000 0.714 363 K HN 0.141 nan 8.250 nan 0.000 0.438 364 K N 0.745 121.121 120.400 -0.040 0.000 2.074 364 K HA -0.173 4.159 4.320 0.020 0.000 0.209 364 K C 1.747 178.310 176.600 -0.063 0.000 1.048 364 K CA 1.250 57.512 56.287 -0.041 0.000 0.926 364 K CB -0.004 32.476 32.500 -0.032 0.000 0.713 364 K HN 0.194 nan 8.250 nan 0.000 0.444 365 E N -0.713 119.426 120.200 -0.101 0.000 2.478 365 E HA -0.062 4.300 4.350 0.020 0.000 0.198 365 E C 1.098 177.503 176.600 -0.324 0.000 1.046 365 E CA 0.815 57.123 56.400 -0.153 0.000 0.870 365 E CB 0.455 30.066 29.700 -0.149 0.000 0.818 365 E HN 0.582 nan 8.360 nan 0.000 0.527 366 G N 1.721 110.362 108.800 -0.265 0.000 2.179 366 G HA2 -0.259 3.712 3.960 0.020 0.000 0.220 366 G HA3 -0.259 3.712 3.960 0.020 0.000 0.220 366 G C 0.422 175.184 174.900 -0.230 0.000 0.990 366 G CA 0.439 45.408 45.100 -0.218 0.000 0.646 366 G HN 0.286 nan 8.290 nan 0.000 0.517 367 S N 0.577 116.098 115.700 -0.299 0.000 2.549 367 S HA 0.469 4.950 4.470 0.020 0.000 0.286 367 S C 1.675 176.364 174.600 0.148 0.000 1.314 367 S CA 0.992 59.261 58.200 0.115 0.000 1.062 367 S CB 0.865 64.335 63.200 0.451 0.000 0.865 367 S HN 1.505 nan 8.310 nan 0.000 0.498 368 S N 3.247 119.006 115.700 0.099 0.000 2.577 368 S HA 0.201 4.683 4.470 0.020 0.000 0.219 368 S C 0.186 174.720 174.600 -0.110 0.000 0.962 368 S CA -0.306 57.880 58.200 -0.025 0.000 0.921 368 S CB -0.395 62.747 63.200 -0.096 0.000 0.789 368 S HN 0.843 nan 8.310 nan 0.000 0.497 369 H N 2.091 121.155 119.070 -0.010 0.000 2.551 369 H HA 0.420 4.988 4.556 0.021 0.000 0.358 369 H C 0.224 175.310 175.328 -0.403 0.000 1.151 369 H CA -0.384 55.499 56.048 -0.275 0.000 1.374 369 H CB 0.434 29.888 29.762 -0.515 0.000 1.473 369 H HN 0.138 nan 8.280 nan 0.000 0.574 370 N N 2.035 120.602 118.700 -0.223 0.000 2.475 370 N HA -0.053 4.698 4.740 0.020 0.000 0.267 370 N C -0.712 174.624 175.510 -0.290 0.000 1.169 370 N CA 0.045 52.997 53.050 -0.164 0.000 0.947 370 N CB 0.333 38.786 38.487 -0.057 0.000 1.061 370 N HN 0.605 nan 8.380 nan 0.000 0.466 371 W N 1.521 122.900 121.300 0.132 0.000 2.991 371 W HA 0.168 4.840 4.660 0.020 0.000 0.391 371 W C 1.737 178.170 176.519 -0.143 0.000 1.054 371 W CA -0.411 56.926 57.345 -0.013 0.000 1.856 371 W CB 0.328 29.753 29.460 -0.058 0.000 1.132 371 W HN 0.664 nan 8.180 nan 0.000 0.601 372 Q N 0.508 120.412 119.800 0.173 0.000 2.291 372 Q HA -0.249 4.102 4.340 0.020 0.000 0.205 372 Q C 1.886 177.950 176.000 0.107 0.000 0.970 372 Q CA 1.830 57.703 55.803 0.116 0.000 0.876 372 Q CB -0.759 28.040 28.738 0.101 0.000 0.935 372 Q HN 0.459 nan 8.270 nan 0.000 0.455 373 H N 0.957 120.112 119.070 0.142 0.000 2.422 373 H HA -0.100 4.471 4.556 0.025 0.000 0.298 373 H C 1.845 177.279 175.328 0.176 0.000 1.098 373 H CA 1.314 57.453 56.048 0.152 0.000 1.315 373 H CB -0.639 29.227 29.762 0.174 0.000 1.382 373 H HN 0.362 nan 8.280 nan 0.000 0.523 374 I N 1.926 122.345 120.570 -0.251 0.000 2.454 374 I HA -0.188 3.994 4.170 0.020 0.000 0.254 374 I C 2.197 178.314 176.117 0.001 0.000 1.156 374 I CA 1.818 63.054 61.300 -0.105 0.000 1.433 374 I CB -0.268 37.644 38.000 -0.147 0.000 1.082 374 I HN 0.469 nan 8.210 nan 0.000 0.432 375 T N -4.526 110.039 114.554 0.017 0.000 2.990 375 T HA 0.057 4.419 4.350 0.020 0.000 0.249 375 T C 1.344 176.070 174.700 0.043 0.000 1.039 375 T CA -0.057 62.057 62.100 0.024 0.000 1.036 375 T CB 0.014 68.891 68.868 0.014 0.000 0.994 375 T HN 0.079 nan 8.240 nan 0.000 0.489 376 D N 1.779 122.221 120.400 0.070 0.000 2.178 376 D HA 0.027 4.679 4.640 0.020 0.000 0.202 376 D C 1.052 177.405 176.300 0.088 0.000 0.974 376 D CA 0.716 54.761 54.000 0.075 0.000 0.841 376 D CB -0.186 40.670 40.800 0.094 0.000 0.953 376 D HN 0.568 nan 8.370 nan 0.000 0.478 377 Q N -0.073 119.799 119.800 0.119 0.000 2.474 377 Q HA 0.331 4.683 4.340 0.020 0.000 0.256 377 Q C -0.167 175.888 176.000 0.093 0.000 1.048 377 Q CA 0.377 56.260 55.803 0.134 0.000 0.922 377 Q CB 1.133 29.980 28.738 0.183 0.000 1.288 377 Q HN 0.116 nan 8.270 nan 0.000 0.484 378 I N 0.673 121.303 120.570 0.101 0.000 2.498 378 I HA 0.608 4.790 4.170 0.020 0.000 0.290 378 I C 0.258 176.406 176.117 0.052 0.000 1.032 378 I CA -0.198 61.144 61.300 0.069 0.000 1.073 378 I CB 1.930 39.986 38.000 0.092 0.000 1.251 378 I HN 0.809 nan 8.210 nan 0.000 0.426 379 G N 5.001 113.794 108.800 -0.011 0.000 2.483 379 G HA2 -0.172 3.800 3.960 0.020 0.000 0.521 379 G HA3 -0.172 3.800 3.960 0.020 0.000 0.521 379 G C 0.146 174.990 174.900 -0.092 0.000 1.278 379 G CA -0.134 44.927 45.100 -0.065 0.000 0.965 379 G HN 0.812 nan 8.290 nan 0.000 0.504 380 M N -1.265 118.241 119.600 -0.156 0.000 2.618 380 M HA 0.575 5.067 4.480 0.020 0.000 0.240 380 M C -0.032 175.959 176.300 -0.514 0.000 1.123 380 M CA 0.738 55.860 55.300 -0.297 0.000 1.060 380 M CB 0.032 32.496 32.600 -0.226 0.000 1.535 380 M HN 0.216 nan 8.290 nan 0.000 0.507 381 F N 0.757 120.733 119.950 0.044 0.000 2.480 381 F HA 0.573 5.113 4.527 0.021 0.000 0.329 381 F C -0.244 175.632 175.800 0.126 0.000 1.091 381 F CA -1.455 56.599 58.000 0.089 0.000 0.972 381 F CB 1.610 40.664 39.000 0.090 0.000 1.150 381 F HN 0.094 nan 8.300 nan 0.000 0.467 382 C N 4.391 123.915 119.300 0.373 0.000 2.446 382 C HA 0.622 5.093 4.460 0.020 0.000 0.329 382 C C -1.040 174.216 174.990 0.444 0.000 1.166 382 C CA -1.030 58.190 59.018 0.335 0.000 1.341 382 C CB -0.600 27.270 27.740 0.217 0.000 1.970 382 C HN 0.625 nan 8.230 nan 0.000 0.452 383 F N 5.279 125.329 119.950 0.167 0.000 2.466 383 F HA 0.262 4.796 4.527 0.011 0.000 0.363 383 F C 1.976 177.944 175.800 0.279 0.000 1.109 383 F CA 0.390 58.459 58.000 0.115 0.000 1.161 383 F CB 1.292 40.225 39.000 -0.112 0.000 1.117 383 F HN 0.837 nan 8.300 nan 0.000 0.539 384 T N -0.285 114.435 114.554 0.277 0.000 2.857 384 T HA 0.180 4.542 4.350 0.020 0.000 0.266 384 T C 1.676 176.667 174.700 0.485 0.000 1.048 384 T CA 0.900 63.237 62.100 0.395 0.000 1.139 384 T CB -0.285 68.713 68.868 0.217 0.000 0.874 384 T HN 0.940 nan 8.240 nan 0.000 0.455 385 G N 0.865 109.796 108.800 0.218 0.000 2.192 385 G HA2 -0.132 3.840 3.960 0.020 0.000 0.193 385 G HA3 -0.132 3.840 3.960 0.020 0.000 0.193 385 G C -0.048 174.887 174.900 0.058 0.000 0.999 385 G CA -0.188 44.983 45.100 0.119 0.000 0.659 385 G HN 0.591 nan 8.290 nan 0.000 0.503 386 L N 1.253 122.514 121.223 0.063 0.000 2.453 386 L HA 0.318 4.669 4.340 0.020 0.000 0.272 386 L C 1.070 177.921 176.870 -0.032 0.000 1.182 386 L CA 0.076 54.927 54.840 0.019 0.000 0.858 386 L CB 0.575 42.639 42.059 0.008 0.000 1.120 386 L HN 0.126 nan 8.230 nan 0.000 0.474 387 K N 4.010 124.395 120.400 -0.025 0.000 2.102 387 K HA 0.202 4.534 4.320 0.020 0.000 0.244 387 K C -1.619 174.962 176.600 -0.031 0.000 1.021 387 K CA -1.434 54.837 56.287 -0.027 0.000 0.913 387 K CB 0.426 32.916 32.500 -0.017 0.000 1.062 387 K HN 0.245 nan 8.250 nan 0.000 0.485 388 P HA -0.163 nan 4.420 nan 0.000 0.216 388 P C 0.274 177.564 177.300 -0.018 0.000 1.153 388 P CA 1.315 64.400 63.100 -0.025 0.000 0.848 388 P CB 0.247 31.937 31.700 -0.016 0.000 0.787 389 E N -0.142 120.051 120.200 -0.012 0.000 2.085 389 E HA -0.224 4.138 4.350 0.020 0.000 0.194 389 E C 2.085 178.680 176.600 -0.008 0.000 0.994 389 E CA 1.345 57.740 56.400 -0.007 0.000 0.801 389 E CB -1.014 28.684 29.700 -0.003 0.000 0.743 389 E HN 0.421 nan 8.360 nan 0.000 0.453 390 Q N 0.148 119.940 119.800 -0.014 0.000 2.079 390 Q HA -0.095 4.256 4.340 0.020 0.000 0.200 390 Q C 2.295 178.279 176.000 -0.026 0.000 0.974 390 Q CA 1.393 57.186 55.803 -0.018 0.000 0.840 390 Q CB -0.123 28.602 28.738 -0.022 0.000 0.898 390 Q HN 0.164 nan 8.270 nan 0.000 0.430 391 V N 1.271 121.166 119.914 -0.032 0.000 2.287 391 V HA -0.295 3.837 4.120 0.020 0.000 0.248 391 V C 1.907 177.981 176.094 -0.034 0.000 1.053 391 V CA 2.129 64.405 62.300 -0.039 0.000 1.027 391 V CB -0.569 31.228 31.823 -0.043 0.000 0.646 391 V HN 0.343 nan 8.190 nan 0.000 0.447 392 E N -0.190 119.998 120.200 -0.021 0.000 2.058 392 E HA -0.234 4.127 4.350 0.020 0.000 0.194 392 E C 2.492 179.087 176.600 -0.008 0.000 0.997 392 E CA 1.465 57.854 56.400 -0.018 0.000 0.801 392 E CB -0.218 29.478 29.700 -0.008 0.000 0.746 392 E HN 0.492 nan 8.360 nan 0.000 0.450 393 R N 0.260 120.769 120.500 0.014 0.000 2.096 393 R HA -0.185 4.167 4.340 0.020 0.000 0.240 393 R C 2.511 178.894 176.300 0.138 0.000 1.139 393 R CA 1.386 57.525 56.100 0.065 0.000 0.952 393 R CB -0.582 29.766 30.300 0.080 0.000 0.854 393 R HN 0.216 nan 8.270 nan 0.000 0.436 394 L N -0.147 121.120 121.223 0.074 0.000 2.042 394 L HA -0.223 4.129 4.340 0.020 0.000 0.210 394 L C 2.412 179.307 176.870 0.042 0.000 1.076 394 L CA 1.542 56.422 54.840 0.067 0.000 0.749 394 L CB -0.645 41.367 42.059 -0.078 0.000 0.893 394 L HN 0.283 nan 8.230 nan 0.000 0.432 395 T N -0.854 113.649 114.554 -0.085 0.000 2.770 395 T HA -0.128 4.234 4.350 0.020 0.000 0.258 395 T C 1.954 176.552 174.700 -0.170 0.000 1.039 395 T CA 1.045 62.979 62.100 -0.276 0.000 1.143 395 T CB 0.011 68.680 68.868 -0.333 0.000 0.866 395 T HN 0.235 nan 8.240 nan 0.000 0.428 396 K N 0.913 121.271 120.400 -0.070 0.000 2.025 396 K HA -0.036 4.295 4.320 0.020 0.000 0.207 396 K C 2.314 178.883 176.600 -0.052 0.000 1.049 396 K CA 1.250 57.512 56.287 -0.042 0.000 0.933 396 K CB -0.007 32.477 32.500 -0.026 0.000 0.714 396 K HN 0.419 nan 8.250 nan 0.000 0.438 397 E N -1.094 119.074 120.200 -0.053 0.000 2.318 397 E HA -0.007 4.355 4.350 0.020 0.000 0.193 397 E C 0.887 177.205 176.600 -0.470 0.000 0.998 397 E CA 0.607 56.842 56.400 -0.276 0.000 0.859 397 E CB 0.313 29.792 29.700 -0.369 0.000 0.812 397 E HN 0.230 nan 8.360 nan 0.000 0.492 398 F N -0.801 119.147 119.950 -0.002 0.000 2.834 398 F HA 0.219 4.758 4.527 0.019 0.000 0.332 398 F C 0.704 176.591 175.800 0.145 0.000 1.056 398 F CA -0.184 57.861 58.000 0.075 0.000 1.178 398 F CB 0.989 39.953 39.000 -0.059 0.000 1.037 398 F HN -0.311 nan 8.300 nan 0.000 0.580 399 S N 0.648 116.451 115.700 0.171 0.000 3.586 399 S HA -0.133 4.348 4.470 0.020 0.000 0.309 399 S C -0.074 174.663 174.600 0.228 0.000 1.195 399 S CA 0.135 58.414 58.200 0.132 0.000 0.895 399 S CB -1.895 61.478 63.200 0.288 0.000 0.983 399 S HN 0.042 nan 8.310 nan 0.000 0.563 400 V N 2.091 122.074 119.914 0.115 0.000 2.455 400 V HA 0.323 4.454 4.120 0.020 0.000 0.273 400 V C -0.068 175.992 176.094 -0.056 0.000 1.045 400 V CA 0.082 62.454 62.300 0.119 0.000 0.976 400 V CB 0.303 32.147 31.823 0.035 0.000 0.993 400 V HN 0.398 nan 8.190 nan 0.000 0.475 401 Y N 6.451 126.835 120.300 0.140 0.000 2.328 401 Y HA 0.741 5.303 4.550 0.020 0.000 0.337 401 Y C 0.309 176.236 175.900 0.045 0.000 0.966 401 Y CA -0.627 57.538 58.100 0.108 0.000 1.136 401 Y CB 1.544 40.099 38.460 0.160 0.000 1.170 401 Y HN 0.720 nan 8.280 nan 0.000 0.470 402 M N 0.173 119.858 119.600 0.141 0.000 2.721 402 M HA 0.681 5.173 4.480 0.020 0.000 0.271 402 M C -0.885 175.456 176.300 0.067 0.000 1.259 402 M CA -1.036 54.317 55.300 0.089 0.000 0.835 402 M CB 2.032 34.657 32.600 0.041 0.000 1.689 402 M HN 0.426 nan 8.290 nan 0.000 0.470 403 T N -1.361 113.221 114.554 0.046 0.000 2.868 403 T HA 0.377 4.739 4.350 0.020 0.000 0.292 403 T C 0.720 175.406 174.700 -0.023 0.000 1.028 403 T CA -0.753 61.361 62.100 0.023 0.000 1.059 403 T CB 0.922 69.805 68.868 0.024 0.000 0.991 403 T HN 0.703 nan 8.240 nan 0.000 0.531 404 K N 0.818 121.205 120.400 -0.022 0.000 2.442 404 K HA -0.064 4.267 4.320 0.020 0.000 0.198 404 K C 1.451 178.000 176.600 -0.085 0.000 1.042 404 K CA 0.921 57.185 56.287 -0.039 0.000 0.958 404 K CB -0.409 32.081 32.500 -0.017 0.000 0.766 404 K HN 0.836 nan 8.250 nan 0.000 0.474 405 D N -0.730 119.595 120.400 -0.126 0.000 2.363 405 D HA -0.016 4.636 4.640 0.020 0.000 0.226 405 D C 1.025 177.023 176.300 -0.503 0.000 1.020 405 D CA 0.778 54.628 54.000 -0.249 0.000 0.892 405 D CB -0.151 40.534 40.800 -0.192 0.000 0.900 405 D HN 0.163 nan 8.370 nan 0.000 0.531 406 G N 0.616 109.216 108.800 -0.334 0.000 2.132 406 G HA2 -0.320 3.652 3.960 0.020 0.000 0.228 406 G HA3 -0.320 3.652 3.960 0.020 0.000 0.228 406 G C 0.082 174.797 174.900 -0.310 0.000 1.000 406 G CA -0.037 44.891 45.100 -0.286 0.000 0.693 406 G HN 0.613 nan 8.290 nan 0.000 0.515 407 R N 0.726 121.061 120.500 -0.276 0.000 2.265 407 R HA 0.599 4.951 4.340 0.020 0.000 0.314 407 R C 0.870 177.230 176.300 0.101 0.000 1.053 407 R CA -0.547 55.545 56.100 -0.015 0.000 0.931 407 R CB 0.210 30.600 30.300 0.150 0.000 1.024 407 R HN 0.629 nan 8.270 nan 0.000 0.457 408 I N 0.597 121.266 120.570 0.164 0.000 2.525 408 I HA 0.343 4.525 4.170 0.020 0.000 0.301 408 I C -0.297 175.958 176.117 0.230 0.000 0.992 408 I CA -0.719 60.671 61.300 0.150 0.000 1.162 408 I CB 2.128 40.170 38.000 0.070 0.000 1.332 408 I HN 0.451 nan 8.210 nan 0.000 0.458 409 S N 4.102 119.913 115.700 0.185 0.000 2.400 409 S HA 0.243 4.724 4.470 0.020 0.000 0.295 409 S C 0.972 175.559 174.600 -0.023 0.000 1.113 409 S CA -0.716 57.537 58.200 0.088 0.000 1.064 409 S CB 0.588 63.854 63.200 0.110 0.000 0.990 409 S HN 0.548 nan 8.310 nan 0.000 0.502 410 V N 5.293 125.171 119.914 -0.059 0.000 2.982 410 V HA -0.170 3.962 4.120 0.020 0.000 0.265 410 V C 2.443 178.484 176.094 -0.089 0.000 1.122 410 V CA 1.955 64.218 62.300 -0.062 0.000 1.143 410 V CB -1.448 30.340 31.823 -0.057 0.000 0.726 410 V HN 0.918 nan 8.190 nan 0.000 0.507 411 A N 0.448 123.199 122.820 -0.115 0.000 2.123 411 A HA 0.194 4.526 4.320 0.020 0.000 0.214 411 A C 2.229 179.708 177.584 -0.174 0.000 1.152 411 A CA 1.097 53.035 52.037 -0.165 0.000 0.728 411 A CB -0.428 18.480 19.000 -0.154 0.000 0.814 411 A HN 0.528 nan 8.150 nan 0.000 0.464 412 G N -0.725 108.005 108.800 -0.117 0.000 2.880 412 G HA2 0.327 4.299 3.960 0.020 0.000 0.209 412 G HA3 0.327 4.299 3.960 0.020 0.000 0.209 412 G C 0.364 175.226 174.900 -0.064 0.000 1.157 412 G CA 0.339 45.377 45.100 -0.103 0.000 0.779 412 G HN 0.224 nan 8.290 nan 0.000 0.539 413 V N 1.868 121.744 119.914 -0.062 0.000 2.583 413 V HA 0.516 4.648 4.120 0.020 0.000 0.287 413 V C 0.556 176.619 176.094 -0.051 0.000 1.051 413 V CA -0.186 62.090 62.300 -0.041 0.000 1.010 413 V CB 0.888 32.685 31.823 -0.044 0.000 0.988 413 V HN 0.339 nan 8.190 nan 0.000 0.478 414 T N -0.215 114.323 114.554 -0.028 0.000 2.916 414 T HA 0.335 4.697 4.350 0.020 0.000 0.292 414 T C 1.031 175.721 174.700 -0.016 0.000 1.055 414 T CA 0.038 62.119 62.100 -0.031 0.000 1.009 414 T CB 1.709 70.562 68.868 -0.026 0.000 1.118 414 T HN 0.713 nan 8.240 nan 0.000 0.497 415 S N 0.232 115.920 115.700 -0.020 0.000 2.465 415 S HA 0.024 4.506 4.470 0.020 0.000 0.241 415 S C 2.004 176.603 174.600 -0.003 0.000 1.000 415 S CA 0.986 59.178 58.200 -0.014 0.000 0.964 415 S CB -1.036 62.154 63.200 -0.017 0.000 0.763 415 S HN 1.096 nan 8.310 nan 0.000 0.512 416 G N 2.270 111.071 108.800 0.001 0.000 2.539 416 G HA2 -0.037 3.935 3.960 0.020 0.000 0.215 416 G HA3 -0.037 3.935 3.960 0.020 0.000 0.215 416 G C 1.223 176.139 174.900 0.027 0.000 1.141 416 G CA 0.489 45.594 45.100 0.009 0.000 0.806 416 G HN 0.757 nan 8.290 nan 0.000 0.533 417 N N -0.365 118.359 118.700 0.040 0.000 2.184 417 N HA 0.054 4.806 4.740 0.020 0.000 0.206 417 N C 1.436 177.010 175.510 0.107 0.000 1.151 417 N CA 0.348 53.452 53.050 0.089 0.000 0.878 417 N CB 0.268 38.818 38.487 0.105 0.000 1.014 417 N HN 0.033 nan 8.380 nan 0.000 0.512 418 V N 0.038 119.981 119.914 0.048 0.000 2.759 418 V HA 0.093 4.225 4.120 0.020 0.000 0.256 418 V C 1.775 177.878 176.094 0.015 0.000 1.080 418 V CA 2.023 64.331 62.300 0.014 0.000 1.101 418 V CB -0.813 31.000 31.823 -0.017 0.000 0.698 418 V HN 0.436 nan 8.190 nan 0.000 0.477 419 G N -1.566 107.264 108.800 0.051 0.000 2.395 419 G HA2 -0.266 3.706 3.960 0.020 0.000 0.214 419 G HA3 -0.266 3.706 3.960 0.020 0.000 0.214 419 G C 1.441 176.409 174.900 0.113 0.000 1.177 419 G CA 0.896 46.029 45.100 0.054 0.000 0.794 419 G HN 0.556 nan 8.290 nan 0.000 0.532 420 Y N 1.048 121.366 120.300 0.031 0.000 2.069 420 Y HA -0.210 4.352 4.550 0.021 0.000 0.278 420 Y C 2.558 178.482 175.900 0.041 0.000 1.175 420 Y CA 1.739 59.884 58.100 0.076 0.000 1.134 420 Y CB -0.690 37.819 38.460 0.082 0.000 0.965 420 Y HN 0.133 nan 8.280 nan 0.000 0.498 421 L N 0.622 121.817 121.223 -0.047 0.000 1.991 421 L HA -0.286 4.066 4.340 0.020 0.000 0.221 421 L C 2.514 179.218 176.870 -0.275 0.000 1.079 421 L CA 2.672 57.394 54.840 -0.197 0.000 0.778 421 L CB -1.575 40.431 42.059 -0.089 0.000 0.893 421 L HN 0.329 nan 8.230 nan 0.000 0.437 422 A N -2.045 120.668 122.820 -0.178 0.000 1.933 422 A HA -0.288 4.044 4.320 0.020 0.000 0.218 422 A C 2.250 179.742 177.584 -0.153 0.000 1.175 422 A CA 1.742 53.655 52.037 -0.206 0.000 0.628 422 A CB -1.006 17.897 19.000 -0.161 0.000 0.814 422 A HN 0.771 nan 8.150 nan 0.000 0.444 423 H N 0.237 119.191 119.070 -0.194 0.000 2.293 423 H HA -0.006 4.563 4.556 0.021 0.000 0.300 423 H C 2.198 177.312 175.328 -0.356 0.000 1.082 423 H CA 2.128 58.084 56.048 -0.153 0.000 1.308 423 H CB -0.404 29.316 29.762 -0.070 0.000 1.375 423 H HN 0.364 nan 8.280 nan 0.000 0.495 424 A N 0.714 123.070 122.820 -0.772 0.000 1.908 424 A HA -0.131 4.201 4.320 0.020 0.000 0.218 424 A C 2.647 179.662 177.584 -0.949 0.000 1.181 424 A CA 1.785 52.934 52.037 -1.479 0.000 0.627 424 A CB -0.907 17.122 19.000 -1.618 0.000 0.818 424 A HN 0.540 nan 8.150 nan 0.000 0.445 425 I N -1.366 118.858 120.570 -0.577 0.000 2.286 425 I HA -0.261 3.921 4.170 0.020 0.000 0.248 425 I C 2.523 178.497 176.117 -0.238 0.000 1.115 425 I CA 1.791 62.855 61.300 -0.394 0.000 1.392 425 I CB -0.490 37.260 38.000 -0.416 0.000 1.065 425 I HN 0.572 nan 8.210 nan 0.000 0.418 426 H N 1.132 120.032 119.070 -0.284 0.000 2.321 426 H HA -0.169 4.399 4.556 0.020 0.000 0.300 426 H C 2.242 177.501 175.328 -0.116 0.000 1.087 426 H CA 1.642 57.625 56.048 -0.109 0.000 1.319 426 H CB -0.034 29.685 29.762 -0.071 0.000 1.379 426 H HN 0.143 nan 8.280 nan 0.000 0.501 427 Q N 0.094 119.606 119.800 -0.479 0.000 2.096 427 Q HA -0.129 4.222 4.340 0.020 0.000 0.208 427 Q C 2.558 178.406 176.000 -0.252 0.000 0.993 427 Q CA 2.012 57.572 55.803 -0.406 0.000 0.862 427 Q CB -0.930 27.615 28.738 -0.323 0.000 0.915 427 Q HN 0.618 nan 8.270 nan 0.000 0.416 428 V N -1.668 118.108 119.914 -0.230 0.000 3.541 428 V HA 0.051 4.183 4.120 0.020 0.000 0.267 428 V C 1.565 177.617 176.094 -0.069 0.000 1.213 428 V CA 1.579 63.817 62.300 -0.103 0.000 1.149 428 V CB -0.350 31.420 31.823 -0.089 0.000 0.822 428 V HN 0.394 nan 8.190 nan 0.000 0.462 429 T N -2.010 112.502 114.554 -0.069 0.000 2.985 429 T HA 0.229 4.591 4.350 0.020 0.000 0.254 429 T C 0.964 175.723 174.700 0.098 0.000 1.021 429 T CA 0.209 62.325 62.100 0.028 0.000 0.957 429 T CB -0.013 68.913 68.868 0.096 0.000 1.047 429 T HN 0.789 nan 8.240 nan 0.000 0.511 430 K N 0.000 120.345 120.400 -0.092 0.000 2.780 430 K HA 0.000 4.332 4.320 0.020 0.000 0.191 430 K CA 0.000 56.234 56.287 -0.088 0.000 0.838 430 K CB 0.000 32.248 32.500 -0.421 0.000 1.064 430 K HN 0.000 nan 8.250 nan 0.000 0.543