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 1pgo_1_A DATA FIRST_RESID 1 DATA SEQUENCE AQADIALIGL AVMGQNLILN MNDHGFVVCA FNRTVSKVDD FLANEAKGTK DATA SEQUENCE VLGAHSLEEM VSKLKKPRRI ILLVKAGQAV DNFIEKLVPL LDIGDIIIDG DATA SEQUENCE GNSEYRDTMR RCRDLKDKGI LFVGSGVSGG EDGARYGPSL MPGGNKEAWP DATA SEQUENCE HIKAIFQGIA AKVGTGEPCC DWVGDDGAGH FVKMVHNGIE YGDMQLICEA DATA SEQUENCE YHLMKDVLGL GHKEMAKAFE EWNKTELDSF LIEITASILK FQDADGKHLL DATA SEQUENCE PKIRDSAGQK GTGKWTAISA LEYGVPVTLI GEAVFARCLS SLKDERIQAS DATA SEQUENCE KKLKGPQNIP FEGDKKSFLE DIRKALYASK IISYAQGFML LRQAATEFGW DATA SEQUENCE TLNYGGIALM WRGGCIIRSV FLGKIKDAFD RNPGLQNLLL DDFFKSAVEN DATA SEQUENCE CQDSWRRAIS TGVQAGIPMP CFTTALSFYD GYRHAMLPAN LIQAQRDYFG DATA SEQUENCE AHTYELLAKP GQFIHTNWTG HGG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.593 177.584 0.014 0.000 1.274 1 A CA 0.000 52.042 52.037 0.009 0.000 0.836 1 A CB 0.000 19.004 19.000 0.006 0.000 0.831 2 Q N -0.706 119.106 119.800 0.021 0.000 7.941 2 Q HA 0.005 4.346 4.340 0.001 0.000 0.369 2 Q C 0.593 176.616 176.000 0.038 0.000 0.943 2 Q CA 0.602 56.420 55.803 0.026 0.000 0.541 2 Q CB -0.569 28.184 28.738 0.024 0.000 0.167 2 Q HN 1.920 nan 8.270 nan 0.000 0.898 3 A N 1.324 124.168 122.820 0.040 0.000 2.363 3 A HA 0.361 4.682 4.320 0.001 0.000 0.270 3 A C 0.115 177.735 177.584 0.059 0.000 1.121 3 A CA 0.329 52.399 52.037 0.055 0.000 0.800 3 A CB 0.284 19.313 19.000 0.048 0.000 1.052 3 A HN 0.292 nan 8.150 nan 0.000 0.493 4 D N 0.402 120.856 120.400 0.090 0.000 2.162 4 D HA 0.173 4.814 4.640 0.001 0.000 0.203 4 D C 0.317 176.645 176.300 0.047 0.000 0.967 4 D CA 1.502 55.560 54.000 0.096 0.000 0.840 4 D CB 0.173 41.092 40.800 0.198 0.000 0.972 4 D HN 0.533 nan 8.370 nan 0.000 0.482 5 I N -1.178 119.418 120.570 0.043 0.000 2.908 5 I HA 0.511 4.682 4.170 0.001 0.000 0.300 5 I C -1.939 174.194 176.117 0.027 0.000 1.385 5 I CA -1.030 60.281 61.300 0.018 0.000 1.004 5 I CB 1.731 39.723 38.000 -0.013 0.000 1.309 5 I HN -0.119 nan 8.210 nan 0.000 0.449 6 A N 6.303 129.134 122.820 0.018 0.000 2.337 6 A HA 0.872 5.192 4.320 0.001 0.000 0.331 6 A C -1.729 175.859 177.584 0.007 0.000 1.137 6 A CA -0.578 51.471 52.037 0.021 0.000 0.807 6 A CB 1.513 20.519 19.000 0.011 0.000 1.250 6 A HN 0.764 nan 8.150 nan 0.000 0.468 7 L N 2.229 123.456 121.223 0.007 0.000 2.409 7 L HA 0.671 5.011 4.340 0.001 0.000 0.272 7 L C -1.468 175.376 176.870 -0.043 0.000 0.980 7 L CA -0.462 54.358 54.840 -0.032 0.000 0.826 7 L CB 1.398 43.428 42.059 -0.048 0.000 1.268 7 L HN 0.656 nan 8.230 nan 0.000 0.407 8 I N 4.847 125.358 120.570 -0.099 0.000 2.339 8 I HA 0.695 4.866 4.170 0.001 0.000 0.290 8 I C 0.222 176.227 176.117 -0.186 0.000 0.994 8 I CA -0.604 60.595 61.300 -0.168 0.000 1.191 8 I CB 1.617 39.397 38.000 -0.367 0.000 1.343 8 I HN 0.809 nan 8.210 nan 0.000 0.458 9 G N 6.363 115.052 108.800 -0.184 0.000 2.881 9 G HA2 -0.063 3.898 3.960 0.001 0.000 0.597 9 G HA3 -0.063 3.898 3.960 0.001 0.000 0.597 9 G C -0.679 174.113 174.900 -0.179 0.000 1.188 9 G CA -0.881 44.132 45.100 -0.145 0.000 1.218 9 G HN 0.557 nan 8.290 nan 0.000 0.544 10 L N 1.519 122.619 121.223 -0.205 0.000 2.978 10 L HA 0.488 4.829 4.340 0.001 0.000 0.239 10 L C 1.490 178.217 176.870 -0.238 0.000 1.293 10 L CA 0.259 54.928 54.840 -0.285 0.000 1.085 10 L CB 0.016 41.882 42.059 -0.321 0.000 1.432 10 L HN 0.771 nan 8.230 nan 0.000 0.512 11 A N -0.235 122.485 122.820 -0.167 0.000 2.259 11 A HA 0.343 4.664 4.320 0.001 0.000 0.278 11 A C 1.538 179.037 177.584 -0.143 0.000 1.107 11 A CA -0.339 51.623 52.037 -0.125 0.000 0.828 11 A CB 0.632 19.584 19.000 -0.081 0.000 1.111 11 A HN 0.068 nan 8.150 nan 0.000 0.498 12 V N -0.453 119.399 119.914 -0.104 0.000 2.317 12 V HA -0.333 3.788 4.120 0.001 0.000 0.251 12 V C 2.376 178.408 176.094 -0.104 0.000 1.065 12 V CA 2.756 64.999 62.300 -0.095 0.000 1.049 12 V CB -1.283 30.506 31.823 -0.057 0.000 0.651 12 V HN 0.881 nan 8.190 nan 0.000 0.450 13 M N 1.741 121.286 119.600 -0.091 0.000 2.065 13 M HA -0.049 4.432 4.480 0.001 0.000 0.259 13 M C 2.104 178.333 176.300 -0.118 0.000 1.069 13 M CA 2.290 57.536 55.300 -0.090 0.000 1.110 13 M CB -1.282 31.278 32.600 -0.067 0.000 1.328 13 M HN 0.346 nan 8.290 nan 0.000 0.405 14 G N -1.389 107.326 108.800 -0.143 0.000 2.418 14 G HA2 -0.286 3.675 3.960 0.001 0.000 0.217 14 G HA3 -0.286 3.675 3.960 0.001 0.000 0.217 14 G C 1.417 176.185 174.900 -0.219 0.000 1.158 14 G CA 1.061 46.059 45.100 -0.171 0.000 0.771 14 G HN 0.546 nan 8.290 nan 0.000 0.545 15 Q N 0.378 119.994 119.800 -0.307 0.000 2.014 15 Q HA -0.161 4.179 4.340 0.001 0.000 0.207 15 Q C 2.460 178.388 176.000 -0.119 0.000 0.993 15 Q CA 2.274 57.824 55.803 -0.423 0.000 0.850 15 Q CB -0.310 28.209 28.738 -0.366 0.000 0.916 15 Q HN 0.673 nan 8.270 nan 0.000 0.417 16 N N -0.725 117.918 118.700 -0.095 0.000 2.188 16 N HA -0.149 4.592 4.740 0.001 0.000 0.184 16 N C 1.548 177.012 175.510 -0.076 0.000 1.018 16 N CA 0.703 53.709 53.050 -0.074 0.000 0.858 16 N CB -0.068 38.353 38.487 -0.110 0.000 0.989 16 N HN 0.112 nan 8.380 nan 0.000 0.426 17 L N 1.270 122.439 121.223 -0.091 0.000 2.083 17 L HA -0.078 4.263 4.340 0.001 0.000 0.209 17 L C 1.826 178.672 176.870 -0.040 0.000 1.083 17 L CA 1.317 56.102 54.840 -0.093 0.000 0.752 17 L CB -0.305 41.677 42.059 -0.127 0.000 0.899 17 L HN 0.226 nan 8.230 nan 0.000 0.433 18 I N -1.874 118.697 120.570 0.001 0.000 2.179 18 I HA -0.303 3.867 4.170 0.001 0.000 0.242 18 I C 2.172 178.367 176.117 0.131 0.000 1.088 18 I CA 0.683 62.035 61.300 0.087 0.000 1.357 18 I CB -0.298 37.805 38.000 0.172 0.000 1.051 18 I HN 0.195 nan 8.210 nan 0.000 0.409 19 L N 0.807 122.116 121.223 0.142 0.000 2.012 19 L HA -0.251 4.090 4.340 0.001 0.000 0.210 19 L C 2.313 179.231 176.870 0.080 0.000 1.073 19 L CA 1.742 56.644 54.840 0.103 0.000 0.748 19 L CB -1.501 40.605 42.059 0.079 0.000 0.891 19 L HN 0.314 nan 8.230 nan 0.000 0.431 20 N N -0.404 118.324 118.700 0.046 0.000 2.104 20 N HA -0.250 4.490 4.740 0.001 0.000 0.190 20 N C 1.956 177.607 175.510 0.236 0.000 1.024 20 N CA 1.706 54.816 53.050 0.100 0.000 0.853 20 N CB -0.123 38.368 38.487 0.007 0.000 1.008 20 N HN 0.317 nan 8.380 nan 0.000 0.424 21 M N 0.408 120.107 119.600 0.166 0.000 2.132 21 M HA -0.114 4.367 4.480 0.001 0.000 0.263 21 M C 1.971 178.496 176.300 0.374 0.000 1.065 21 M CA 1.332 56.785 55.300 0.255 0.000 1.122 21 M CB -0.291 32.376 32.600 0.111 0.000 1.365 21 M HN 0.209 nan 8.290 nan 0.000 0.411 22 N N 0.169 119.002 118.700 0.223 0.000 2.084 22 N HA -0.209 4.532 4.740 0.001 0.000 0.190 22 N C 0.922 176.495 175.510 0.105 0.000 1.030 22 N CA 1.948 55.089 53.050 0.152 0.000 0.849 22 N CB -0.300 38.243 38.487 0.095 0.000 1.012 22 N HN 0.300 nan 8.380 nan 0.000 0.423 23 D N -0.032 120.432 120.400 0.108 0.000 2.221 23 D HA -0.130 4.511 4.640 0.001 0.000 0.204 23 D C 0.686 176.922 176.300 -0.106 0.000 0.982 23 D CA 1.133 55.140 54.000 0.011 0.000 0.857 23 D CB -0.474 40.339 40.800 0.022 0.000 0.934 23 D HN 0.534 nan 8.370 nan 0.000 0.475 24 H N -1.098 117.991 119.070 0.031 0.000 2.538 24 H HA 0.386 4.943 4.556 0.001 0.000 0.286 24 H C 0.938 176.018 175.328 -0.412 0.000 1.035 24 H CA 0.356 56.369 56.048 -0.059 0.000 1.169 24 H CB 0.164 30.023 29.762 0.162 0.000 1.417 24 H HN 0.075 nan 8.280 nan 0.000 0.567 25 G N 0.666 109.323 108.800 -0.239 0.000 2.326 25 G HA2 -0.262 3.699 3.960 0.001 0.000 0.286 25 G HA3 -0.262 3.699 3.960 0.001 0.000 0.286 25 G C -0.689 173.865 174.900 -0.577 0.000 1.096 25 G CA -0.265 44.630 45.100 -0.342 0.000 1.003 25 G HN 0.228 nan 8.290 nan 0.000 0.503 26 F N -1.013 118.971 119.950 0.057 0.000 2.547 26 F HA 0.551 5.078 4.527 0.001 0.000 0.316 26 F C 0.413 176.236 175.800 0.039 0.000 1.121 26 F CA -1.252 56.776 58.000 0.047 0.000 0.911 26 F CB 2.205 41.237 39.000 0.054 0.000 1.179 26 F HN 0.061 nan 8.300 nan 0.000 0.443 27 V N 4.536 124.571 119.914 0.202 0.000 2.488 27 V HA 0.438 4.559 4.120 0.001 0.000 0.277 27 V C -0.173 176.003 176.094 0.137 0.000 1.046 27 V CA -0.487 61.888 62.300 0.126 0.000 0.986 27 V CB 1.078 32.952 31.823 0.083 0.000 0.989 27 V HN 0.522 nan 8.190 nan 0.000 0.475 28 V N 4.440 124.423 119.914 0.116 0.000 2.604 28 V HA 0.399 4.520 4.120 0.001 0.000 0.305 28 V C -0.192 175.956 176.094 0.090 0.000 1.043 28 V CA -0.612 61.750 62.300 0.103 0.000 0.888 28 V CB 1.980 33.870 31.823 0.111 0.000 0.995 28 V HN 0.994 nan 8.190 nan 0.000 0.429 29 C N 5.024 124.371 119.300 0.078 0.000 2.281 29 C HA 0.866 5.327 4.460 0.001 0.000 0.325 29 C C 0.665 175.714 174.990 0.097 0.000 1.282 29 C CA -0.347 58.719 59.018 0.080 0.000 1.640 29 C CB -0.315 27.460 27.740 0.058 0.000 2.288 29 C HN 1.088 nan 8.230 nan 0.000 0.507 30 A N 4.995 127.890 122.820 0.125 0.000 2.279 30 A HA 0.916 5.236 4.320 0.001 0.000 0.303 30 A C -0.932 176.754 177.584 0.171 0.000 1.108 30 A CA -0.281 51.834 52.037 0.130 0.000 0.830 30 A CB 0.653 19.771 19.000 0.197 0.000 1.106 30 A HN 1.206 nan 8.150 nan 0.000 0.493 31 F N 0.447 120.361 119.950 -0.059 0.000 2.744 31 F HA 0.531 5.059 4.527 0.001 0.000 0.311 31 F C -1.083 174.669 175.800 -0.081 0.000 1.144 31 F CA -0.671 57.283 58.000 -0.077 0.000 0.938 31 F CB 1.407 40.363 39.000 -0.073 0.000 1.292 31 F HN 0.776 nan 8.300 nan 0.000 0.444 32 N N 2.306 120.241 118.700 -1.277 0.000 2.859 32 N HA 0.284 5.025 4.740 0.001 0.000 0.250 32 N C -0.173 174.899 175.510 -0.729 0.000 1.341 32 N CA -0.393 52.244 53.050 -0.689 0.000 0.881 32 N CB 2.236 40.497 38.487 -0.378 0.000 1.516 32 N HN 0.806 nan 8.380 nan 0.000 0.503 33 R N -0.385 119.986 120.500 -0.216 0.000 2.119 33 R HA 0.124 4.464 4.340 0.001 0.000 0.222 33 R C 0.285 176.538 176.300 -0.080 0.000 1.088 33 R CA 1.038 57.107 56.100 -0.051 0.000 0.984 33 R CB -0.602 29.759 30.300 0.102 0.000 0.884 33 R HN 0.261 nan 8.270 nan 0.000 0.447 34 T N 1.578 116.077 114.554 -0.092 0.000 2.992 34 T HA 0.127 4.477 4.350 0.001 0.000 0.299 34 T C 1.054 175.699 174.700 -0.092 0.000 1.027 34 T CA -0.245 61.822 62.100 -0.056 0.000 1.001 34 T CB 1.365 70.210 68.868 -0.038 0.000 1.005 34 T HN 0.050 nan 8.240 nan 0.000 0.599 35 V N 3.847 123.722 119.914 -0.066 0.000 2.453 35 V HA -0.214 3.907 4.120 0.001 0.000 0.252 35 V C 2.605 178.709 176.094 0.017 0.000 1.068 35 V CA 2.616 64.882 62.300 -0.056 0.000 1.070 35 V CB -0.580 31.311 31.823 0.113 0.000 0.664 35 V HN 0.993 nan 8.190 nan 0.000 0.461 36 S N -0.817 114.914 115.700 0.052 0.000 2.402 36 S HA -0.294 4.177 4.470 0.001 0.000 0.233 36 S C 2.021 176.652 174.600 0.053 0.000 1.030 36 S CA 1.477 59.721 58.200 0.074 0.000 1.003 36 S CB -0.559 62.672 63.200 0.050 0.000 0.813 36 S HN 0.556 nan 8.310 nan 0.000 0.477 37 K N 1.053 121.454 120.400 0.002 0.000 2.113 37 K HA -0.012 4.309 4.320 0.001 0.000 0.208 37 K C 2.175 178.790 176.600 0.025 0.000 1.047 37 K CA 1.290 57.572 56.287 -0.009 0.000 0.928 37 K CB -1.104 31.353 32.500 -0.071 0.000 0.716 37 K HN 0.448 nan 8.250 nan 0.000 0.446 38 V N 2.030 121.937 119.914 -0.013 0.000 2.343 38 V HA -0.245 3.876 4.120 0.001 0.000 0.247 38 V C 1.908 178.066 176.094 0.107 0.000 1.051 38 V CA 1.892 64.202 62.300 0.016 0.000 1.036 38 V CB -0.355 31.365 31.823 -0.172 0.000 0.654 38 V HN 0.293 nan 8.190 nan 0.000 0.451 39 D N -0.181 120.296 120.400 0.128 0.000 2.097 39 D HA -0.186 4.455 4.640 0.001 0.000 0.197 39 D C 1.904 178.271 176.300 0.112 0.000 0.984 39 D CA 1.760 55.849 54.000 0.149 0.000 0.826 39 D CB -0.217 40.682 40.800 0.165 0.000 0.973 39 D HN 0.482 nan 8.370 nan 0.000 0.460 40 D N -0.110 120.357 120.400 0.111 0.000 2.116 40 D HA -0.201 4.440 4.640 0.001 0.000 0.193 40 D C 1.845 178.233 176.300 0.148 0.000 0.998 40 D CA 0.740 54.802 54.000 0.103 0.000 0.836 40 D CB -0.163 40.689 40.800 0.087 0.000 0.951 40 D HN 0.023 nan 8.370 nan 0.000 0.449 41 F N 0.668 120.616 119.950 -0.003 0.000 2.113 41 F HA -0.018 4.510 4.527 0.001 0.000 0.297 41 F C 1.936 177.738 175.800 0.002 0.000 1.103 41 F CA 1.096 59.092 58.000 -0.008 0.000 1.248 41 F CB -0.522 38.465 39.000 -0.022 0.000 0.999 41 F HN 0.011 nan 8.300 nan 0.000 0.475 42 L N -0.297 120.886 121.223 -0.067 0.000 2.131 42 L HA -0.189 4.152 4.340 0.001 0.000 0.210 42 L C 2.580 179.380 176.870 -0.118 0.000 1.092 42 L CA 1.235 55.978 54.840 -0.162 0.000 0.759 42 L CB -0.942 41.101 42.059 -0.028 0.000 0.903 42 L HN 0.257 nan 8.230 nan 0.000 0.435 43 A N -1.124 121.669 122.820 -0.044 0.000 2.081 43 A HA -0.020 4.301 4.320 0.001 0.000 0.214 43 A C 1.743 179.306 177.584 -0.035 0.000 1.158 43 A CA 0.621 52.642 52.037 -0.027 0.000 0.724 43 A CB -0.102 18.903 19.000 0.008 0.000 0.826 43 A HN 0.387 nan 8.150 nan 0.000 0.463 44 N N -0.679 117.999 118.700 -0.037 0.000 2.019 44 N HA 0.038 4.778 4.740 0.001 0.000 0.197 44 N C 1.227 176.701 175.510 -0.059 0.000 1.232 44 N CA 0.511 53.552 53.050 -0.016 0.000 1.059 44 N CB -0.369 38.141 38.487 0.039 0.000 1.352 44 N HN 0.160 nan 8.380 nan 0.000 0.428 45 E N 1.581 121.770 120.200 -0.018 0.000 2.114 45 E HA -0.101 4.250 4.350 0.001 0.000 0.199 45 E C 1.256 177.713 176.600 -0.239 0.000 1.008 45 E CA 1.519 57.900 56.400 -0.032 0.000 0.810 45 E CB -0.244 29.581 29.700 0.208 0.000 0.739 45 E HN 0.474 nan 8.360 nan 0.000 0.456 46 A N 0.362 122.806 122.820 -0.626 0.000 2.307 46 A HA 0.058 4.379 4.320 0.001 0.000 0.218 46 A C 0.738 178.126 177.584 -0.326 0.000 1.228 46 A CA -0.255 51.403 52.037 -0.632 0.000 0.857 46 A CB -0.242 18.039 19.000 -1.198 0.000 0.897 46 A HN 0.015 nan 8.150 nan 0.000 0.495 47 K N 0.193 120.463 120.400 -0.216 0.000 2.451 47 K HA 0.314 4.635 4.320 0.001 0.000 0.280 47 K C 1.061 177.606 176.600 -0.092 0.000 1.020 47 K CA 0.941 57.153 56.287 -0.125 0.000 1.008 47 K CB -0.051 32.402 32.500 -0.079 0.000 0.917 47 K HN 0.696 nan 8.250 nan 0.000 0.478 48 G N 2.410 111.167 108.800 -0.072 0.000 2.137 48 G HA2 -0.274 3.687 3.960 0.001 0.000 0.237 48 G HA3 -0.274 3.687 3.960 0.001 0.000 0.237 48 G C 0.157 175.026 174.900 -0.051 0.000 1.002 48 G CA 0.593 45.663 45.100 -0.050 0.000 0.702 48 G HN 0.822 nan 8.290 nan 0.000 0.515 49 T N -3.330 111.182 114.554 -0.069 0.000 2.855 49 T HA 0.705 5.055 4.350 0.001 0.000 0.275 49 T C 0.958 175.635 174.700 -0.038 0.000 1.022 49 T CA 0.043 62.111 62.100 -0.053 0.000 0.977 49 T CB 1.258 70.084 68.868 -0.071 0.000 1.559 49 T HN 0.060 nan 8.240 nan 0.000 0.600 50 K N 0.342 120.730 120.400 -0.019 0.000 2.373 50 K HA 0.359 4.680 4.320 0.001 0.000 0.202 50 K C 0.401 177.007 176.600 0.009 0.000 1.025 50 K CA -0.252 56.032 56.287 -0.004 0.000 1.115 50 K CB 0.609 33.112 32.500 0.005 0.000 0.858 50 K HN 0.504 nan 8.250 nan 0.000 0.525 51 V N 0.582 120.494 119.914 -0.003 0.000 2.530 51 V HA 0.317 4.438 4.120 0.001 0.000 0.282 51 V C -0.250 175.856 176.094 0.020 0.000 1.048 51 V CA -0.740 61.575 62.300 0.025 0.000 0.997 51 V CB 0.234 32.083 31.823 0.043 0.000 0.987 51 V HN 0.059 nan 8.190 nan 0.000 0.477 52 L N 5.862 127.113 121.223 0.047 0.000 2.399 52 L HA 0.855 5.196 4.340 0.001 0.000 0.265 52 L C 0.862 177.774 176.870 0.069 0.000 1.089 52 L CA -0.188 54.683 54.840 0.051 0.000 0.802 52 L CB 0.935 43.025 42.059 0.052 0.000 1.180 52 L HN 0.835 nan 8.230 nan 0.000 0.454 53 G N -0.000 108.841 108.800 0.070 0.000 2.489 53 G HA2 0.760 4.721 3.960 0.001 0.000 0.327 53 G HA3 0.760 4.721 3.960 0.001 0.000 0.327 53 G C -1.483 173.454 174.900 0.062 0.000 1.189 53 G CA -0.517 44.620 45.100 0.061 0.000 0.962 53 G HN 0.816 nan 8.290 nan 0.000 0.486 54 A N -0.190 122.662 122.820 0.053 0.000 2.435 54 A HA 0.688 5.009 4.320 0.001 0.000 0.304 54 A C -0.500 177.123 177.584 0.065 0.000 1.064 54 A CA -0.617 51.474 52.037 0.089 0.000 0.727 54 A CB 1.394 20.427 19.000 0.055 0.000 1.284 54 A HN 0.807 nan 8.150 nan 0.000 0.415 55 H N 0.239 119.450 119.070 0.234 0.000 2.755 55 H HA 0.323 4.880 4.556 0.001 0.000 0.273 55 H C 0.167 175.665 175.328 0.284 0.000 1.055 55 H CA 0.899 57.117 56.048 0.285 0.000 1.191 55 H CB 0.685 30.541 29.762 0.156 0.000 1.536 55 H HN 0.648 nan 8.280 nan 0.000 0.529 56 S N -0.519 115.263 115.700 0.138 0.000 2.536 56 S HA 0.148 4.619 4.470 0.001 0.000 0.271 56 S C 0.515 174.813 174.600 -0.504 0.000 1.134 56 S CA -0.884 57.283 58.200 -0.055 0.000 0.897 56 S CB 1.724 64.930 63.200 0.010 0.000 1.094 56 S HN 0.067 nan 8.310 nan 0.000 0.473 57 L N 1.064 121.914 121.223 -0.622 0.000 2.079 57 L HA -0.119 4.222 4.340 0.001 0.000 0.210 57 L C 1.969 178.645 176.870 -0.322 0.000 1.081 57 L CA 2.202 56.647 54.840 -0.659 0.000 0.752 57 L CB -1.007 40.897 42.059 -0.258 0.000 0.896 57 L HN 0.882 nan 8.230 nan 0.000 0.433 58 E N 0.054 120.144 120.200 -0.183 0.000 2.047 58 E HA -0.245 4.106 4.350 0.001 0.000 0.191 58 E C 1.949 178.495 176.600 -0.091 0.000 0.987 58 E CA 1.551 57.892 56.400 -0.098 0.000 0.799 58 E CB -0.129 29.541 29.700 -0.050 0.000 0.752 58 E HN 0.698 nan 8.360 nan 0.000 0.449 59 E N 0.749 120.895 120.200 -0.090 0.000 2.152 59 E HA -0.184 4.167 4.350 0.001 0.000 0.192 59 E C 2.115 178.674 176.600 -0.068 0.000 0.983 59 E CA 0.808 57.178 56.400 -0.050 0.000 0.818 59 E CB -0.273 29.425 29.700 -0.002 0.000 0.758 59 E HN 0.234 nan 8.360 nan 0.000 0.467 60 M N 1.204 120.715 119.600 -0.147 0.000 2.065 60 M HA -0.172 4.308 4.480 0.001 0.000 0.259 60 M C 2.289 178.539 176.300 -0.082 0.000 1.069 60 M CA 1.539 56.761 55.300 -0.128 0.000 1.110 60 M CB -0.157 32.286 32.600 -0.261 0.000 1.328 60 M HN 0.190 nan 8.290 nan 0.000 0.405 61 V N 0.367 120.222 119.914 -0.098 0.000 2.392 61 V HA -0.281 3.839 4.120 0.001 0.000 0.249 61 V C 2.290 178.363 176.094 -0.035 0.000 1.059 61 V CA 2.383 64.649 62.300 -0.057 0.000 1.051 61 V CB -0.437 31.353 31.823 -0.056 0.000 0.658 61 V HN 0.631 nan 8.190 nan 0.000 0.455 62 S N -0.529 115.151 115.700 -0.034 0.000 2.382 62 S HA -0.153 4.318 4.470 0.001 0.000 0.228 62 S C 1.890 176.485 174.600 -0.008 0.000 1.027 62 S CA 1.005 59.194 58.200 -0.017 0.000 0.991 62 S CB -0.253 62.939 63.200 -0.013 0.000 0.823 62 S HN 0.516 nan 8.310 nan 0.000 0.469 63 K N 1.111 121.508 120.400 -0.006 0.000 2.283 63 K HA 0.104 4.425 4.320 0.001 0.000 0.202 63 K C 0.608 177.214 176.600 0.009 0.000 1.048 63 K CA 0.278 56.569 56.287 0.007 0.000 0.948 63 K CB -0.556 31.953 32.500 0.015 0.000 0.742 63 K HN 0.398 nan 8.250 nan 0.000 0.458 64 L N 2.301 123.524 121.223 0.001 0.000 2.416 64 L HA 0.048 4.389 4.340 0.001 0.000 0.272 64 L C 0.497 177.368 176.870 0.002 0.000 1.161 64 L CA -0.038 54.804 54.840 0.003 0.000 0.845 64 L CB 0.275 42.330 42.059 -0.006 0.000 1.119 64 L HN -0.075 nan 8.230 nan 0.000 0.464 65 K N 3.229 123.634 120.400 0.008 0.000 2.298 65 K HA 0.237 4.558 4.320 0.001 0.000 0.280 65 K C -0.425 176.168 176.600 -0.011 0.000 1.032 65 K CA -0.517 55.773 56.287 0.005 0.000 0.958 65 K CB 0.872 33.383 32.500 0.019 0.000 0.978 65 K HN 0.405 nan 8.250 nan 0.000 0.472 66 K N 2.898 123.285 120.400 -0.022 0.000 2.218 66 K HA 0.170 4.490 4.320 0.001 0.000 0.276 66 K C -2.268 174.292 176.600 -0.067 0.000 1.022 66 K CA -1.689 54.570 56.287 -0.046 0.000 0.946 66 K CB 0.385 32.859 32.500 -0.043 0.000 1.000 66 K HN 0.322 nan 8.250 nan 0.000 0.468 67 P HA 0.065 nan 4.420 nan 0.000 0.271 67 P C -0.902 176.338 177.300 -0.100 0.000 1.233 67 P CA -0.138 62.859 63.100 -0.171 0.000 0.764 67 P CB 0.498 31.976 31.700 -0.370 0.000 0.825 68 R N 3.490 123.951 120.500 -0.065 0.000 2.538 68 R HA 0.105 4.446 4.340 0.001 0.000 0.282 68 R C 0.287 176.568 176.300 -0.032 0.000 1.009 68 R CA 0.382 56.460 56.100 -0.036 0.000 1.063 68 R CB 0.259 30.544 30.300 -0.025 0.000 0.945 68 R HN 0.426 nan 8.270 nan 0.000 0.414 69 R N 3.239 123.728 120.500 -0.018 0.000 2.409 69 R HA 0.368 4.708 4.340 0.001 0.000 0.313 69 R C -0.665 175.639 176.300 0.006 0.000 0.953 69 R CA -0.772 55.324 56.100 -0.007 0.000 0.849 69 R CB 1.234 31.530 30.300 -0.007 0.000 1.171 69 R HN 0.521 nan 8.270 nan 0.000 0.458 70 I N 1.120 121.697 120.570 0.011 0.000 2.647 70 I HA 0.552 4.723 4.170 0.001 0.000 0.295 70 I C -1.245 174.879 176.117 0.011 0.000 1.078 70 I CA -0.673 60.630 61.300 0.006 0.000 1.048 70 I CB 1.803 39.800 38.000 -0.005 0.000 1.239 70 I HN 0.519 nan 8.210 nan 0.000 0.421 71 I N 6.656 127.226 120.570 -0.001 0.000 2.441 71 I HA 0.421 4.592 4.170 0.001 0.000 0.295 71 I C -0.857 175.236 176.117 -0.041 0.000 0.994 71 I CA -0.743 60.556 61.300 -0.002 0.000 1.144 71 I CB 1.771 39.766 38.000 -0.008 0.000 1.314 71 I HN 0.449 nan 8.210 nan 0.000 0.445 72 L N 6.821 128.030 121.223 -0.023 0.000 2.287 72 L HA 0.412 4.753 4.340 0.001 0.000 0.287 72 L C -0.664 176.199 176.870 -0.012 0.000 1.022 72 L CA -0.546 54.269 54.840 -0.042 0.000 0.814 72 L CB 1.571 43.649 42.059 0.031 0.000 1.217 72 L HN 0.439 nan 8.230 nan 0.000 0.420 73 L N 5.418 126.615 121.223 -0.043 0.000 2.678 73 L HA 0.451 4.792 4.340 0.001 0.000 0.250 73 L C -0.627 176.229 176.870 -0.022 0.000 1.455 73 L CA 0.050 54.872 54.840 -0.029 0.000 0.823 73 L CB 1.192 43.212 42.059 -0.063 0.000 1.107 73 L HN 0.254 nan 8.230 nan 0.000 0.514 74 V N 1.062 120.989 119.914 0.021 0.000 2.919 74 V HA 0.457 4.578 4.120 0.001 0.000 0.316 74 V C -0.027 176.109 176.094 0.070 0.000 1.077 74 V CA -1.148 61.190 62.300 0.062 0.000 0.977 74 V CB 2.331 34.234 31.823 0.134 0.000 1.039 74 V HN 0.499 nan 8.190 nan 0.000 0.441 75 K N 3.390 123.830 120.400 0.068 0.000 2.491 75 K HA 0.210 4.531 4.320 0.001 0.000 0.279 75 K C 0.050 176.692 176.600 0.069 0.000 1.026 75 K CA 0.820 57.142 56.287 0.058 0.000 1.070 75 K CB 0.034 32.564 32.500 0.050 0.000 0.887 75 K HN 0.836 nan 8.250 nan 0.000 0.481 76 A N 3.754 126.613 122.820 0.065 0.000 2.425 76 A HA 0.542 4.862 4.320 0.001 0.000 0.242 76 A C 0.983 178.596 177.584 0.048 0.000 1.077 76 A CA 0.631 52.702 52.037 0.057 0.000 0.781 76 A CB -0.459 18.575 19.000 0.056 0.000 1.020 76 A HN 1.335 nan 8.150 nan 0.000 0.494 77 G N -0.219 108.597 108.800 0.026 0.000 2.395 77 G HA2 -0.117 3.843 3.960 0.001 0.000 0.201 77 G HA3 -0.117 3.843 3.960 0.001 0.000 0.201 77 G C 0.667 175.575 174.900 0.012 0.000 1.206 77 G CA 0.280 45.386 45.100 0.009 0.000 1.210 77 G HN 0.611 nan 8.290 nan 0.000 0.557 78 Q N -0.050 119.754 119.800 0.007 0.000 2.077 78 Q HA -0.167 4.173 4.340 0.001 0.000 0.206 78 Q C 3.158 179.165 176.000 0.012 0.000 0.989 78 Q CA 3.088 58.891 55.803 -0.000 0.000 0.853 78 Q CB -0.981 27.751 28.738 -0.009 0.000 0.907 78 Q HN 1.159 nan 8.270 nan 0.000 0.418 79 A N 0.382 123.220 122.820 0.030 0.000 1.903 79 A HA -0.215 4.106 4.320 0.001 0.000 0.219 79 A C 2.451 180.121 177.584 0.143 0.000 1.191 79 A CA 2.191 54.262 52.037 0.057 0.000 0.638 79 A CB -0.955 18.100 19.000 0.093 0.000 0.823 79 A HN 0.248 nan 8.150 nan 0.000 0.451 80 V N 0.473 120.483 119.914 0.160 0.000 2.343 80 V HA -0.258 3.863 4.120 0.001 0.000 0.247 80 V C 2.210 178.410 176.094 0.178 0.000 1.051 80 V CA 2.281 64.709 62.300 0.213 0.000 1.036 80 V CB -0.825 31.097 31.823 0.165 0.000 0.654 80 V HN 0.531 nan 8.190 nan 0.000 0.451 81 D N 0.058 120.509 120.400 0.085 0.000 2.144 81 D HA -0.148 4.493 4.640 0.001 0.000 0.199 81 D C 2.040 178.361 176.300 0.035 0.000 0.984 81 D CA 1.433 55.457 54.000 0.040 0.000 0.834 81 D CB -0.364 40.435 40.800 -0.003 0.000 0.955 81 D HN 0.593 nan 8.370 nan 0.000 0.465 82 N N -0.189 118.509 118.700 -0.003 0.000 2.069 82 N HA -0.154 4.587 4.740 0.001 0.000 0.191 82 N C 1.782 177.252 175.510 -0.066 0.000 1.031 82 N CA 0.667 53.665 53.050 -0.086 0.000 0.852 82 N CB -0.189 38.176 38.487 -0.203 0.000 1.018 82 N HN 0.045 nan 8.380 nan 0.000 0.423 83 F N 1.685 121.668 119.950 0.055 0.000 2.171 83 F HA -0.042 4.485 4.527 0.001 0.000 0.300 83 F C 2.159 177.999 175.800 0.066 0.000 1.090 83 F CA 0.728 58.771 58.000 0.073 0.000 1.293 83 F CB -0.410 38.646 39.000 0.094 0.000 1.013 83 F HN 0.008 nan 8.300 nan 0.000 0.486 84 I N -0.323 120.401 120.570 0.256 0.000 2.179 84 I HA -0.300 3.871 4.170 0.001 0.000 0.242 84 I C 2.266 178.444 176.117 0.103 0.000 1.088 84 I CA 1.463 62.860 61.300 0.162 0.000 1.357 84 I CB -0.541 37.515 38.000 0.092 0.000 1.051 84 I HN 0.169 nan 8.210 nan 0.000 0.409 85 E N 1.016 121.255 120.200 0.065 0.000 2.049 85 E HA -0.269 4.082 4.350 0.001 0.000 0.198 85 E C 2.196 178.823 176.600 0.045 0.000 1.007 85 E CA 1.437 57.857 56.400 0.032 0.000 0.809 85 E CB -0.095 29.608 29.700 0.005 0.000 0.749 85 E HN 0.456 nan 8.360 nan 0.000 0.450 86 K N 0.147 120.584 120.400 0.063 0.000 2.097 86 K HA -0.133 4.187 4.320 0.001 0.000 0.205 86 K C 2.049 178.703 176.600 0.091 0.000 1.050 86 K CA 0.714 57.044 56.287 0.072 0.000 0.938 86 K CB -0.018 32.535 32.500 0.089 0.000 0.718 86 K HN 0.001 nan 8.250 nan 0.000 0.442 87 L N 0.401 121.701 121.223 0.128 0.000 2.109 87 L HA -0.132 4.208 4.340 0.001 0.000 0.207 87 L C 2.177 179.085 176.870 0.063 0.000 1.086 87 L CA 1.266 56.167 54.840 0.101 0.000 0.760 87 L CB -0.578 41.557 42.059 0.127 0.000 0.910 87 L HN -0.074 nan 8.230 nan 0.000 0.437 88 V N 1.001 120.951 119.914 0.060 0.000 2.295 88 V HA -0.190 3.931 4.120 0.001 0.000 0.246 88 V C -0.090 176.020 176.094 0.027 0.000 1.049 88 V CA 2.015 64.340 62.300 0.042 0.000 1.024 88 V CB -1.971 29.872 31.823 0.034 0.000 0.648 88 V HN 0.372 nan 8.190 nan 0.000 0.447 89 P HA -0.182 nan 4.420 nan 0.000 0.218 89 P C 1.593 178.899 177.300 0.010 0.000 1.146 89 P CA 1.664 64.772 63.100 0.014 0.000 0.820 89 P CB -0.068 31.639 31.700 0.012 0.000 0.778 90 L N -2.231 118.999 121.223 0.012 0.000 2.354 90 L HA 0.135 4.476 4.340 0.001 0.000 0.212 90 L C 1.630 178.501 176.870 0.002 0.000 1.091 90 L CA 0.121 54.962 54.840 0.003 0.000 0.828 90 L CB -0.559 41.498 42.059 -0.003 0.000 0.973 90 L HN -0.081 nan 8.230 nan 0.000 0.461 91 L N 0.384 121.613 121.223 0.009 0.000 2.418 91 L HA 0.174 4.515 4.340 0.001 0.000 0.265 91 L C -0.458 176.413 176.870 0.002 0.000 1.143 91 L CA -0.274 54.570 54.840 0.005 0.000 0.809 91 L CB 0.752 42.821 42.059 0.016 0.000 1.124 91 L HN -0.008 nan 8.230 nan 0.000 0.456 92 D N 0.689 121.085 120.400 -0.006 0.000 2.283 92 D HA 0.344 4.984 4.640 0.001 0.000 0.248 92 D C -0.237 176.056 176.300 -0.011 0.000 1.072 92 D CA -0.426 53.568 54.000 -0.010 0.000 0.929 92 D CB 1.176 41.964 40.800 -0.019 0.000 1.182 92 D HN 0.155 nan 8.370 nan 0.000 0.433 93 I N 1.642 122.206 120.570 -0.009 0.000 2.821 93 I HA 0.139 4.310 4.170 0.001 0.000 0.294 93 I C 1.638 177.740 176.117 -0.024 0.000 1.210 93 I CA 1.256 62.551 61.300 -0.009 0.000 1.430 93 I CB 0.005 38.001 38.000 -0.006 0.000 1.356 93 I HN 0.729 nan 8.210 nan 0.000 0.563 94 G N 3.382 112.167 108.800 -0.026 0.000 2.195 94 G HA2 -0.201 3.759 3.960 0.001 0.000 0.224 94 G HA3 -0.201 3.759 3.960 0.001 0.000 0.224 94 G C 0.118 174.968 174.900 -0.084 0.000 0.990 94 G CA -0.286 44.779 45.100 -0.058 0.000 0.639 94 G HN 0.541 nan 8.290 nan 0.000 0.514 95 D N 0.604 120.975 120.400 -0.048 0.000 2.358 95 D HA 0.550 5.191 4.640 0.001 0.000 0.244 95 D C 0.815 177.106 176.300 -0.015 0.000 1.163 95 D CA 0.151 54.124 54.000 -0.044 0.000 0.945 95 D CB 0.774 41.562 40.800 -0.019 0.000 1.152 95 D HN 0.184 nan 8.370 nan 0.000 0.451 96 I N 1.580 122.142 120.570 -0.013 0.000 2.436 96 I HA 0.385 4.556 4.170 0.001 0.000 0.289 96 I C -0.032 176.100 176.117 0.024 0.000 1.010 96 I CA -0.492 60.812 61.300 0.006 0.000 1.098 96 I CB 0.948 38.935 38.000 -0.022 0.000 1.266 96 I HN 0.176 nan 8.210 nan 0.000 0.434 97 I N 6.388 126.989 120.570 0.051 0.000 2.404 97 I HA 0.447 4.618 4.170 0.001 0.000 0.293 97 I C -0.526 175.508 176.117 -0.137 0.000 0.992 97 I CA -0.674 60.654 61.300 0.047 0.000 1.149 97 I CB 2.200 40.331 38.000 0.219 0.000 1.315 97 I HN 0.341 nan 8.210 nan 0.000 0.446 98 I N 4.910 125.418 120.570 -0.104 0.000 2.404 98 I HA 0.243 4.414 4.170 0.001 0.000 0.293 98 I C -0.424 175.619 176.117 -0.122 0.000 0.992 98 I CA -0.260 60.938 61.300 -0.171 0.000 1.149 98 I CB 1.519 39.563 38.000 0.072 0.000 1.315 98 I HN 0.426 nan 8.210 nan 0.000 0.446 99 D N 4.123 124.412 120.400 -0.186 0.000 2.392 99 D HA 0.432 5.073 4.640 0.001 0.000 0.228 99 D C 0.911 177.291 176.300 0.134 0.000 1.074 99 D CA -0.397 53.651 54.000 0.079 0.000 0.838 99 D CB 1.535 42.517 40.800 0.303 0.000 1.067 99 D HN 0.644 nan 8.370 nan 0.000 0.511 100 G N 2.594 111.456 108.800 0.104 0.000 2.939 100 G HA2 0.216 4.177 3.960 0.001 0.000 0.210 100 G HA3 0.216 4.177 3.960 0.001 0.000 0.210 100 G C 0.857 175.842 174.900 0.142 0.000 1.160 100 G CA -0.009 45.149 45.100 0.096 0.000 0.770 100 G HN 0.594 nan 8.290 nan 0.000 0.543 101 G N 0.072 108.956 108.800 0.141 0.000 2.664 101 G HA2 0.131 4.091 3.960 0.001 0.000 0.242 101 G HA3 0.131 4.091 3.960 0.001 0.000 0.242 101 G C 0.126 175.091 174.900 0.108 0.000 1.225 101 G CA -0.610 44.552 45.100 0.103 0.000 0.849 101 G HN 0.148 nan 8.290 nan 0.000 0.581 102 N N 0.911 119.657 118.700 0.076 0.000 2.971 102 N HA 0.060 4.801 4.740 0.001 0.000 0.294 102 N C 0.081 175.602 175.510 0.017 0.000 1.210 102 N CA 0.200 53.298 53.050 0.081 0.000 1.157 102 N CB 0.235 38.787 38.487 0.108 0.000 1.450 102 N HN 0.223 nan 8.380 nan 0.000 0.527 103 S N 0.625 116.137 115.700 -0.313 0.000 2.632 103 S HA 0.140 4.611 4.470 0.001 0.000 0.271 103 S C 0.390 174.798 174.600 -0.321 0.000 1.260 103 S CA -0.616 57.371 58.200 -0.356 0.000 1.010 103 S CB 1.606 64.530 63.200 -0.460 0.000 0.965 103 S HN 0.373 nan 8.310 nan 0.000 0.534 104 E N 1.065 121.067 120.200 -0.331 0.000 2.417 104 E HA 0.029 4.380 4.350 0.001 0.000 0.261 104 E C 0.605 177.090 176.600 -0.193 0.000 1.000 104 E CA 0.145 56.277 56.400 -0.446 0.000 0.919 104 E CB 0.087 29.462 29.700 -0.543 0.000 0.955 104 E HN 0.625 nan 8.360 nan 0.000 0.455 105 Y N 3.575 123.816 120.300 -0.098 0.000 2.256 105 Y HA -0.167 4.383 4.550 0.001 0.000 0.288 105 Y C 1.839 177.751 175.900 0.019 0.000 1.155 105 Y CA 1.070 59.208 58.100 0.063 0.000 1.203 105 Y CB -0.195 38.401 38.460 0.227 0.000 0.980 105 Y HN 0.374 nan 8.280 nan 0.000 0.530 106 R N 0.944 121.159 120.500 -0.475 0.000 2.092 106 R HA -0.100 4.240 4.340 0.001 0.000 0.231 106 R C 1.697 177.899 176.300 -0.163 0.000 1.119 106 R CA 1.695 57.585 56.100 -0.349 0.000 0.970 106 R CB -0.499 29.531 30.300 -0.451 0.000 0.864 106 R HN 0.445 nan 8.270 nan 0.000 0.440 107 D N -1.018 119.280 120.400 -0.171 0.000 2.144 107 D HA -0.095 4.546 4.640 0.001 0.000 0.200 107 D C 1.558 177.835 176.300 -0.039 0.000 0.978 107 D CA 1.552 55.484 54.000 -0.113 0.000 0.833 107 D CB -0.206 40.518 40.800 -0.128 0.000 0.961 107 D HN 0.213 nan 8.370 nan 0.000 0.470 108 T N 1.185 115.771 114.554 0.054 0.000 2.674 108 T HA -0.147 4.204 4.350 0.001 0.000 0.265 108 T C 2.204 176.990 174.700 0.142 0.000 1.039 108 T CA 1.089 63.322 62.100 0.222 0.000 1.150 108 T CB -0.199 68.908 68.868 0.399 0.000 0.864 108 T HN 0.151 nan 8.240 nan 0.000 0.427 109 M N 0.522 120.187 119.600 0.109 0.000 2.082 109 M HA -0.146 4.335 4.480 0.001 0.000 0.258 109 M C 2.588 178.909 176.300 0.035 0.000 1.069 109 M CA 1.696 57.054 55.300 0.097 0.000 1.102 109 M CB -0.462 32.194 32.600 0.093 0.000 1.336 109 M HN 0.101 nan 8.290 nan 0.000 0.404 110 R N 0.536 121.026 120.500 -0.016 0.000 2.097 110 R HA -0.174 4.167 4.340 0.001 0.000 0.236 110 R C 2.293 178.528 176.300 -0.107 0.000 1.135 110 R CA 2.029 58.098 56.100 -0.051 0.000 0.934 110 R CB -0.180 30.078 30.300 -0.070 0.000 0.846 110 R HN 0.313 nan 8.270 nan 0.000 0.431 111 R N -0.466 119.913 120.500 -0.202 0.000 2.091 111 R HA -0.179 4.161 4.340 0.001 0.000 0.238 111 R C 2.595 178.629 176.300 -0.442 0.000 1.136 111 R CA 1.626 57.464 56.100 -0.436 0.000 0.959 111 R CB -0.721 29.106 30.300 -0.788 0.000 0.856 111 R HN 0.376 nan 8.270 nan 0.000 0.437 112 C N 0.311 119.491 119.300 -0.201 0.000 2.432 112 C HA -0.075 4.386 4.460 0.001 0.000 0.277 112 C C 2.711 177.729 174.990 0.047 0.000 1.249 112 C CA 0.802 59.865 59.018 0.074 0.000 1.725 112 C CB -0.702 27.178 27.740 0.233 0.000 2.028 112 C HN 0.411 nan 8.230 nan 0.000 0.477 113 R N 0.551 121.064 120.500 0.021 0.000 2.070 113 R HA -0.126 4.215 4.340 0.001 0.000 0.233 113 R C 2.223 178.524 176.300 0.003 0.000 1.137 113 R CA 2.129 58.246 56.100 0.028 0.000 0.945 113 R CB -0.634 29.682 30.300 0.026 0.000 0.845 113 R HN 0.570 nan 8.270 nan 0.000 0.430 114 D N -0.141 120.238 120.400 -0.035 0.000 2.133 114 D HA -0.175 4.466 4.640 0.001 0.000 0.195 114 D C 1.702 177.982 176.300 -0.033 0.000 0.997 114 D CA 1.262 55.236 54.000 -0.045 0.000 0.840 114 D CB 0.143 40.893 40.800 -0.082 0.000 0.947 114 D HN 0.133 nan 8.370 nan 0.000 0.452 115 L N 1.111 122.308 121.223 -0.044 0.000 2.240 115 L HA -0.056 4.285 4.340 0.001 0.000 0.211 115 L C 2.374 179.267 176.870 0.037 0.000 1.106 115 L CA 0.983 55.824 54.840 0.001 0.000 0.793 115 L CB -0.264 41.805 42.059 0.017 0.000 0.927 115 L HN -0.101 nan 8.230 nan 0.000 0.446 116 K N 0.276 120.704 120.400 0.046 0.000 2.020 116 K HA -0.251 4.070 4.320 0.001 0.000 0.212 116 K C 1.622 178.242 176.600 0.033 0.000 1.050 116 K CA 2.054 58.372 56.287 0.051 0.000 0.929 116 K CB -0.474 32.059 32.500 0.053 0.000 0.714 116 K HN 0.536 nan 8.250 nan 0.000 0.443 117 D N 0.384 120.798 120.400 0.023 0.000 2.269 117 D HA -0.121 4.519 4.640 0.001 0.000 0.208 117 D C 0.921 177.229 176.300 0.014 0.000 0.963 117 D CA 1.020 55.030 54.000 0.017 0.000 0.864 117 D CB -0.110 40.698 40.800 0.012 0.000 0.936 117 D HN 0.101 nan 8.370 nan 0.000 0.505 118 K N -0.406 120.003 120.400 0.015 0.000 2.476 118 K HA 0.277 4.597 4.320 0.001 0.000 0.196 118 K C 1.208 177.818 176.600 0.018 0.000 1.025 118 K CA 0.338 56.634 56.287 0.014 0.000 1.138 118 K CB 0.298 32.805 32.500 0.012 0.000 0.860 118 K HN 0.272 nan 8.250 nan 0.000 0.515 119 G N 1.432 110.245 108.800 0.022 0.000 2.168 119 G HA2 -0.237 3.723 3.960 0.001 0.000 0.263 119 G HA3 -0.237 3.723 3.960 0.001 0.000 0.263 119 G C 0.090 175.006 174.900 0.027 0.000 0.977 119 G CA -0.107 45.006 45.100 0.020 0.000 0.659 119 G HN 0.206 nan 8.290 nan 0.000 0.533 120 I N 1.020 121.616 120.570 0.043 0.000 2.315 120 I HA 0.376 4.547 4.170 0.001 0.000 0.291 120 I C 0.376 176.553 176.117 0.100 0.000 1.006 120 I CA -1.308 60.030 61.300 0.062 0.000 1.265 120 I CB 1.110 39.155 38.000 0.076 0.000 1.387 120 I HN -0.142 nan 8.210 nan 0.000 0.475 121 L N 7.543 128.820 121.223 0.089 0.000 2.361 121 L HA 0.232 4.573 4.340 0.001 0.000 0.278 121 L C -0.267 176.711 176.870 0.180 0.000 1.113 121 L CA 0.335 55.244 54.840 0.115 0.000 0.849 121 L CB -0.178 41.917 42.059 0.060 0.000 1.155 121 L HN 0.299 nan 8.230 nan 0.000 0.452 122 F N 4.747 124.736 119.950 0.065 0.000 2.443 122 F HA 0.687 5.215 4.527 0.001 0.000 0.335 122 F C -0.358 175.503 175.800 0.102 0.000 1.104 122 F CA -0.806 57.240 58.000 0.076 0.000 1.013 122 F CB 1.659 40.701 39.000 0.069 0.000 1.136 122 F HN 0.183 nan 8.300 nan 0.000 0.470 123 V N 5.231 124.774 119.914 -0.618 0.000 2.638 123 V HA 0.878 4.999 4.120 0.001 0.000 0.306 123 V C -0.728 174.951 176.094 -0.692 0.000 1.052 123 V CA -0.247 61.822 62.300 -0.385 0.000 0.885 123 V CB 1.462 33.246 31.823 -0.065 0.000 0.999 123 V HN 1.024 nan 8.190 nan 0.000 0.424 124 G N 3.358 111.876 108.800 -0.470 0.000 2.335 124 G HA2 0.573 4.534 3.960 0.001 0.000 0.314 124 G HA3 0.573 4.534 3.960 0.001 0.000 0.314 124 G C -0.639 173.851 174.900 -0.684 0.000 1.129 124 G CA -0.263 44.563 45.100 -0.455 0.000 0.912 124 G HN 1.065 nan 8.290 nan 0.000 0.443 125 S N 0.767 116.137 115.700 -0.549 0.000 2.513 125 S HA 0.767 5.237 4.470 0.001 0.000 0.299 125 S C 0.451 174.892 174.600 -0.266 0.000 1.087 125 S CA -0.352 57.637 58.200 -0.352 0.000 1.012 125 S CB 1.419 64.631 63.200 0.020 0.000 1.044 125 S HN 0.927 nan 8.310 nan 0.000 0.485 126 G N 1.841 110.539 108.800 -0.171 0.000 2.372 126 G HA2 0.561 4.522 3.960 0.001 0.000 0.283 126 G HA3 0.561 4.522 3.960 0.001 0.000 0.283 126 G C -1.076 173.820 174.900 -0.008 0.000 1.177 126 G CA -0.314 44.792 45.100 0.010 0.000 0.842 126 G HN 0.685 nan 8.290 nan 0.000 0.503 127 V N 1.180 121.100 119.914 0.010 0.000 2.540 127 V HA 0.698 4.819 4.120 0.001 0.000 0.302 127 V C 0.063 176.137 176.094 -0.033 0.000 1.035 127 V CA -0.668 61.611 62.300 -0.036 0.000 0.873 127 V CB 1.550 33.340 31.823 -0.054 0.000 0.992 127 V HN 0.814 nan 8.190 nan 0.000 0.428 128 S N 2.186 117.844 115.700 -0.069 0.000 2.632 128 S HA 0.857 5.328 4.470 0.001 0.000 0.289 128 S C 0.583 175.144 174.600 -0.065 0.000 1.115 128 S CA 0.561 58.715 58.200 -0.076 0.000 0.889 128 S CB 1.874 64.932 63.200 -0.236 0.000 1.116 128 S HN 1.650 nan 8.310 nan 0.000 0.486 129 G N 0.848 109.626 108.800 -0.037 0.000 2.545 129 G HA2 0.298 4.258 3.960 0.001 0.000 0.195 129 G HA3 0.298 4.258 3.960 0.001 0.000 0.195 129 G C 1.259 176.136 174.900 -0.038 0.000 1.009 129 G CA 0.533 45.599 45.100 -0.055 0.000 0.703 129 G HN 2.149 nan 8.290 nan 0.000 0.479 130 G N 0.155 108.944 108.800 -0.019 0.000 2.632 130 G HA2 -0.070 3.890 3.960 0.001 0.000 0.224 130 G HA3 -0.070 3.890 3.960 0.001 0.000 0.224 130 G C 0.519 175.401 174.900 -0.029 0.000 1.341 130 G CA 0.838 45.932 45.100 -0.011 0.000 0.880 130 G HN 0.871 nan 8.290 nan 0.000 0.566 131 E N 0.344 120.530 120.200 -0.024 0.000 2.058 131 E HA -0.124 4.227 4.350 0.001 0.000 0.194 131 E C 2.049 178.619 176.600 -0.049 0.000 0.997 131 E CA 1.604 57.981 56.400 -0.038 0.000 0.801 131 E CB -0.184 29.502 29.700 -0.023 0.000 0.746 131 E HN 0.612 nan 8.360 nan 0.000 0.450 132 D N 0.458 120.849 120.400 -0.015 0.000 2.078 132 D HA -0.153 4.487 4.640 0.001 0.000 0.193 132 D C 2.155 178.454 176.300 -0.003 0.000 0.990 132 D CA 1.421 55.433 54.000 0.020 0.000 0.827 132 D CB -0.584 40.246 40.800 0.050 0.000 0.975 132 D HN 0.270 nan 8.370 nan 0.000 0.451 133 G N 1.479 110.262 108.800 -0.029 0.000 2.446 133 G HA2 -0.229 3.732 3.960 0.001 0.000 0.217 133 G HA3 -0.229 3.732 3.960 0.001 0.000 0.217 133 G C 1.860 176.723 174.900 -0.062 0.000 1.168 133 G CA 1.698 46.775 45.100 -0.039 0.000 0.771 133 G HN 0.402 nan 8.290 nan 0.000 0.551 134 A N 0.662 123.432 122.820 -0.083 0.000 1.927 134 A HA -0.153 4.168 4.320 0.001 0.000 0.220 134 A C 2.356 179.853 177.584 -0.145 0.000 1.185 134 A CA 2.470 54.442 52.037 -0.108 0.000 0.639 134 A CB -0.424 18.516 19.000 -0.100 0.000 0.820 134 A HN 0.360 nan 8.150 nan 0.000 0.451 135 R N -1.732 118.638 120.500 -0.216 0.000 2.057 135 R HA -0.047 4.294 4.340 0.001 0.000 0.229 135 R C 1.611 177.599 176.300 -0.521 0.000 1.136 135 R CA 1.962 57.808 56.100 -0.424 0.000 0.952 135 R CB -0.621 29.286 30.300 -0.655 0.000 0.848 135 R HN 0.565 nan 8.270 nan 0.000 0.430 136 Y N -2.215 118.103 120.300 0.029 0.000 2.524 136 Y HA 0.474 5.024 4.550 0.001 0.000 0.270 136 Y C 0.513 176.444 175.900 0.051 0.000 1.094 136 Y CA 0.322 58.455 58.100 0.054 0.000 1.276 136 Y CB 1.052 39.534 38.460 0.037 0.000 1.130 136 Y HN 0.220 nan 8.280 nan 0.000 0.536 137 G N 1.533 110.392 108.800 0.099 0.000 2.802 137 G HA2 0.196 4.157 3.960 0.001 0.000 0.273 137 G HA3 0.196 4.157 3.960 0.001 0.000 0.273 137 G C -3.252 171.648 174.900 0.001 0.000 3.313 137 G CA -0.839 44.291 45.100 0.050 0.000 0.606 137 G HN -0.256 nan 8.290 nan 0.000 0.377 138 P HA 0.416 nan 4.420 nan 0.000 0.276 138 P C 0.125 177.399 177.300 -0.043 0.000 1.261 138 P CA -0.183 62.882 63.100 -0.059 0.000 0.800 138 P CB 1.819 33.463 31.700 -0.094 0.000 1.066 139 S N 0.290 115.964 115.700 -0.043 0.000 2.525 139 S HA 0.517 4.987 4.470 0.001 0.000 0.278 139 S C -0.501 174.079 174.600 -0.034 0.000 1.234 139 S CA -0.685 57.505 58.200 -0.017 0.000 1.058 139 S CB -0.616 62.578 63.200 -0.009 0.000 0.983 139 S HN 0.267 nan 8.310 nan 0.000 0.495 140 L N 4.777 125.994 121.223 -0.009 0.000 2.386 140 L HA 0.559 4.900 4.340 0.001 0.000 0.271 140 L C -0.659 176.213 176.870 0.003 0.000 0.993 140 L CA -0.460 54.377 54.840 -0.005 0.000 0.819 140 L CB 2.000 44.069 42.059 0.016 0.000 1.294 140 L HN 0.658 nan 8.230 nan 0.000 0.414 141 M N 5.022 124.597 119.600 -0.041 0.000 2.488 141 M HA 0.277 4.758 4.480 0.001 0.000 0.204 141 M C -2.614 173.518 176.300 -0.280 0.000 0.969 141 M CA -1.377 53.833 55.300 -0.149 0.000 0.720 141 M CB 1.340 33.879 32.600 -0.102 0.000 1.427 141 M HN 0.150 nan 8.290 nan 0.000 0.427 142 P HA 0.450 nan 4.420 nan 0.000 0.285 142 P C -0.350 176.292 177.300 -1.096 0.000 1.259 142 P CA 0.202 63.017 63.100 -0.475 0.000 0.794 142 P CB 1.891 33.480 31.700 -0.184 0.000 0.940 143 G N 0.425 108.601 108.800 -1.040 0.000 2.766 143 G HA2 0.750 4.710 3.960 0.001 0.000 0.288 143 G HA3 0.750 4.710 3.960 0.001 0.000 0.288 143 G C -0.443 174.051 174.900 -0.678 0.000 1.408 143 G CA -0.437 43.877 45.100 -1.310 0.000 0.852 143 G HN 0.770 nan 8.290 nan 0.000 0.487 144 G N -0.321 108.285 108.800 -0.324 0.000 2.253 144 G HA2 -0.055 3.906 3.960 0.001 0.000 0.190 144 G HA3 -0.055 3.906 3.960 0.001 0.000 0.190 144 G C -0.408 174.686 174.900 0.323 0.000 1.274 144 G CA -0.025 45.124 45.100 0.082 0.000 1.275 144 G HN 1.130 nan 8.290 nan 0.000 0.518 145 N N 1.084 119.991 118.700 0.346 0.000 2.439 145 N HA 0.340 5.080 4.740 0.001 0.000 0.243 145 N C 1.377 176.976 175.510 0.150 0.000 1.088 145 N CA -0.321 52.875 53.050 0.244 0.000 0.940 145 N CB 0.705 39.300 38.487 0.181 0.000 1.180 145 N HN 0.461 nan 8.380 nan 0.000 0.505 146 K N 2.455 122.876 120.400 0.035 0.000 2.293 146 K HA -0.209 4.112 4.320 0.001 0.000 0.204 146 K C 0.648 176.987 176.600 -0.436 0.000 1.045 146 K CA 1.402 57.346 56.287 -0.572 0.000 0.933 146 K CB 0.145 32.408 32.500 -0.395 0.000 0.736 146 K HN 0.704 nan 8.250 nan 0.000 0.463 147 E N -0.588 119.511 120.200 -0.169 0.000 2.265 147 E HA -0.152 4.199 4.350 0.001 0.000 0.196 147 E C 1.747 178.324 176.600 -0.040 0.000 0.996 147 E CA 0.862 57.207 56.400 -0.092 0.000 0.832 147 E CB -0.030 29.662 29.700 -0.014 0.000 0.756 147 E HN 0.335 nan 8.360 nan 0.000 0.491 148 A N 1.274 124.062 122.820 -0.054 0.000 1.968 148 A HA -0.160 4.161 4.320 0.001 0.000 0.217 148 A C 1.818 179.362 177.584 -0.067 0.000 1.169 148 A CA 0.528 52.572 52.037 0.012 0.000 0.638 148 A CB -0.912 18.099 19.000 0.019 0.000 0.812 148 A HN 0.561 nan 8.150 nan 0.000 0.446 149 W N 1.399 122.400 121.300 -0.499 0.000 2.302 149 W HA -0.197 4.463 4.660 -0.000 0.000 0.320 149 W C -1.308 174.978 176.519 -0.389 0.000 1.241 149 W CA 2.236 59.259 57.345 -0.538 0.000 1.264 149 W CB -1.068 27.850 29.460 -0.904 0.000 1.154 149 W HN 0.288 nan 8.180 nan 0.000 0.483 150 P HA -0.148 nan 4.420 nan 0.000 0.220 150 P C 0.585 177.449 177.300 -0.727 0.000 1.148 150 P CA 1.982 64.638 63.100 -0.740 0.000 0.803 150 P CB -0.349 30.982 31.700 -0.616 0.000 0.782 151 H N -1.375 117.507 119.070 -0.313 0.000 2.502 151 H HA 0.090 4.646 4.556 0.001 0.000 0.283 151 H C 1.750 176.914 175.328 -0.275 0.000 1.015 151 H CA 0.866 56.774 56.048 -0.234 0.000 1.298 151 H CB -0.307 29.357 29.762 -0.162 0.000 1.411 151 H HN 0.245 nan 8.280 nan 0.000 0.556 152 I N -2.509 117.857 120.570 -0.339 0.000 4.288 152 I HA 0.179 4.350 4.170 0.001 0.000 0.331 152 I C 1.892 177.693 176.117 -0.525 0.000 1.322 152 I CA -0.062 61.008 61.300 -0.383 0.000 1.149 152 I CB 0.201 37.894 38.000 -0.511 0.000 1.112 152 I HN -0.098 nan 8.210 nan 0.000 0.403 153 K N 2.532 122.390 120.400 -0.904 0.000 2.077 153 K HA -0.246 4.075 4.320 0.001 0.000 0.213 153 K C 2.158 178.503 176.600 -0.426 0.000 1.051 153 K CA 2.423 58.024 56.287 -1.144 0.000 0.929 153 K CB -0.218 31.462 32.500 -1.367 0.000 0.715 153 K HN 0.511 nan 8.250 nan 0.000 0.451 154 A N 0.993 123.642 122.820 -0.284 0.000 1.902 154 A HA -0.125 4.196 4.320 0.001 0.000 0.217 154 A C 2.097 179.678 177.584 -0.005 0.000 1.181 154 A CA 1.674 53.672 52.037 -0.065 0.000 0.623 154 A CB -0.499 18.509 19.000 0.014 0.000 0.818 154 A HN 0.388 nan 8.150 nan 0.000 0.443 155 I N -2.185 118.271 120.570 -0.191 0.000 2.193 155 I HA -0.151 4.020 4.170 0.001 0.000 0.240 155 I C 2.268 178.345 176.117 -0.067 0.000 1.084 155 I CA 1.093 62.126 61.300 -0.445 0.000 1.365 155 I CB -0.502 37.166 38.000 -0.555 0.000 1.064 155 I HN 0.222 nan 8.210 nan 0.000 0.410 156 F N 1.489 121.326 119.950 -0.188 0.000 2.102 156 F HA -0.198 4.330 4.527 0.002 0.000 0.298 156 F C 2.752 178.541 175.800 -0.018 0.000 1.105 156 F CA 1.428 59.393 58.000 -0.058 0.000 1.239 156 F CB -0.912 38.145 39.000 0.095 0.000 0.991 156 F HN 0.095 nan 8.300 nan 0.000 0.474 157 Q N -0.618 119.310 119.800 0.212 0.000 2.297 157 Q HA -0.056 4.285 4.340 0.001 0.000 0.204 157 Q C 2.503 178.540 176.000 0.062 0.000 0.962 157 Q CA 0.986 56.875 55.803 0.143 0.000 0.879 157 Q CB -0.545 28.276 28.738 0.139 0.000 0.947 157 Q HN 0.510 nan 8.270 nan 0.000 0.462 158 G N 1.680 110.505 108.800 0.042 0.000 2.394 158 G HA2 -0.181 3.780 3.960 0.001 0.000 0.215 158 G HA3 -0.181 3.780 3.960 0.001 0.000 0.215 158 G C 1.492 176.202 174.900 -0.318 0.000 1.165 158 G CA 0.696 45.803 45.100 0.010 0.000 0.784 158 G HN 0.469 nan 8.290 nan 0.000 0.535 159 I N -1.022 119.356 120.570 -0.319 0.000 3.419 159 I HA 0.503 4.673 4.170 0.001 0.000 0.286 159 I C 1.466 177.464 176.117 -0.199 0.000 1.268 159 I CA -0.251 60.790 61.300 -0.431 0.000 1.414 159 I CB -0.118 37.721 38.000 -0.269 0.000 1.074 159 I HN 0.079 nan 8.210 nan 0.000 0.457 160 A N 1.982 124.741 122.820 -0.102 0.000 2.448 160 A HA 0.619 4.940 4.320 0.001 0.000 0.239 160 A C 0.831 178.417 177.584 0.003 0.000 1.080 160 A CA 0.151 52.170 52.037 -0.030 0.000 0.779 160 A CB -0.038 18.979 19.000 0.029 0.000 1.026 160 A HN 0.535 nan 8.150 nan 0.000 0.499 161 A N 1.062 123.894 122.820 0.019 0.000 2.448 161 A HA 0.493 4.813 4.320 0.001 0.000 0.239 161 A C 0.211 177.827 177.584 0.053 0.000 1.080 161 A CA 0.315 52.378 52.037 0.042 0.000 0.779 161 A CB -0.023 18.996 19.000 0.033 0.000 1.026 161 A HN 0.689 nan 8.150 nan 0.000 0.499 162 K N 0.408 120.845 120.400 0.061 0.000 2.345 162 K HA 0.538 4.859 4.320 0.001 0.000 0.255 162 K C -0.754 175.880 176.600 0.056 0.000 0.934 162 K CA -0.388 55.935 56.287 0.061 0.000 0.801 162 K CB 1.911 34.451 32.500 0.066 0.000 1.137 162 K HN 0.433 nan 8.250 nan 0.000 0.424 163 V N 2.103 122.050 119.914 0.056 0.000 2.834 163 V HA 0.163 4.284 4.120 0.001 0.000 0.301 163 V C 1.859 177.980 176.094 0.046 0.000 1.066 163 V CA 0.152 62.485 62.300 0.054 0.000 1.052 163 V CB 1.287 33.143 31.823 0.056 0.000 1.021 163 V HN 1.001 nan 8.190 nan 0.000 0.480 164 G N 2.240 111.065 108.800 0.042 0.000 2.606 164 G HA2 -0.300 3.661 3.960 0.001 0.000 0.223 164 G HA3 -0.300 3.661 3.960 0.001 0.000 0.223 164 G C 1.121 176.039 174.900 0.030 0.000 1.106 164 G CA 1.659 46.779 45.100 0.034 0.000 0.745 164 G HN 0.909 nan 8.290 nan 0.000 0.597 165 T N -2.127 112.446 114.554 0.030 0.000 3.278 165 T HA 0.432 4.783 4.350 0.001 0.000 0.251 165 T C 1.763 176.483 174.700 0.032 0.000 1.039 165 T CA 0.704 62.820 62.100 0.027 0.000 0.935 165 T CB 0.094 68.976 68.868 0.024 0.000 1.034 165 T HN 1.361 nan 8.240 nan 0.000 0.575 166 G N 1.266 110.088 108.800 0.038 0.000 2.175 166 G HA2 -0.274 3.687 3.960 0.001 0.000 0.265 166 G HA3 -0.274 3.687 3.960 0.001 0.000 0.265 166 G C -0.215 174.714 174.900 0.049 0.000 0.979 166 G CA 0.116 45.243 45.100 0.044 0.000 0.663 166 G HN 0.629 nan 8.290 nan 0.000 0.533 167 E N 1.690 121.919 120.200 0.047 0.000 2.354 167 E HA 0.429 4.780 4.350 0.001 0.000 0.269 167 E C -1.652 174.984 176.600 0.059 0.000 1.036 167 E CA -1.417 55.015 56.400 0.052 0.000 0.876 167 E CB 0.848 30.576 29.700 0.048 0.000 1.009 167 E HN 0.291 nan 8.360 nan 0.000 0.416 168 P HA -0.048 nan 4.420 nan 0.000 0.268 168 P C -0.434 176.907 177.300 0.068 0.000 1.205 168 P CA -0.175 62.969 63.100 0.074 0.000 0.771 168 P CB 0.610 32.367 31.700 0.095 0.000 0.858 169 C N 3.694 123.031 119.300 0.062 0.000 2.865 169 C HA 0.371 4.832 4.460 0.001 0.000 0.545 169 C C 0.763 175.784 174.990 0.051 0.000 1.154 169 C CA -0.159 58.892 59.018 0.056 0.000 1.375 169 C CB -2.037 25.740 27.740 0.062 0.000 1.627 169 C HN 0.658 nan 8.230 nan 0.000 0.623 170 C N 2.330 121.667 119.300 0.063 0.000 3.178 170 C HA 0.616 5.077 4.460 0.001 0.000 0.428 170 C C -1.864 173.192 174.990 0.111 0.000 0.967 170 C CA -0.191 58.880 59.018 0.089 0.000 1.205 170 C CB 0.567 28.413 27.740 0.177 0.000 1.584 170 C HN 0.696 nan 8.230 nan 0.000 0.591 171 D N 2.467 122.859 120.400 -0.014 0.000 2.639 171 D HA 0.314 4.955 4.640 0.001 0.000 0.271 171 D C -1.278 174.753 176.300 -0.448 0.000 1.254 171 D CA -0.275 53.672 54.000 -0.089 0.000 0.810 171 D CB 1.311 42.081 40.800 -0.050 0.000 1.351 171 D HN 0.790 nan 8.370 nan 0.000 0.427 172 W N 2.979 123.646 121.300 -1.055 0.000 2.417 172 W HA 0.105 4.766 4.660 0.002 0.000 0.332 172 W C 0.231 176.370 176.519 -0.633 0.000 1.413 172 W CA -0.239 56.425 57.345 -1.135 0.000 1.299 172 W CB 0.776 29.444 29.460 -1.320 0.000 1.304 172 W HN 0.168 nan 8.180 nan 0.000 0.565 173 V N 6.209 125.430 119.914 -1.155 0.000 2.374 173 V HA 0.219 4.340 4.120 0.001 0.000 0.241 173 V C 1.203 176.762 176.094 -0.893 0.000 1.034 173 V CA 1.803 63.586 62.300 -0.863 0.000 1.037 173 V CB -0.594 30.763 31.823 -0.776 0.000 0.682 173 V HN 0.826 nan 8.190 nan 0.000 0.463 174 G N -1.029 107.018 108.800 -1.255 0.000 2.336 174 G HA2 0.220 4.180 3.960 0.001 0.000 0.286 174 G HA3 0.220 4.180 3.960 0.001 0.000 0.286 174 G C -2.100 172.420 174.900 -0.634 0.000 1.269 174 G CA -0.630 44.038 45.100 -0.720 0.000 0.873 174 G HN 0.182 nan 8.290 nan 0.000 0.494 175 D N 0.824 120.989 120.400 -0.392 0.000 2.360 175 D HA 0.411 5.052 4.640 0.001 0.000 0.242 175 D C 1.322 177.460 176.300 -0.270 0.000 1.184 175 D CA 1.061 54.978 54.000 -0.137 0.000 0.930 175 D CB 0.634 41.509 40.800 0.125 0.000 1.161 175 D HN 0.756 nan 8.370 nan 0.000 0.447 176 D N 0.164 120.563 120.400 -0.002 0.000 3.981 176 D HA -0.338 4.303 4.640 0.001 0.000 0.390 176 D C 1.585 177.858 176.300 -0.045 0.000 0.624 176 D CA 1.870 55.908 54.000 0.063 0.000 0.924 176 D CB -1.081 39.827 40.800 0.179 0.000 0.339 176 D HN 0.509 nan 8.370 nan 0.000 0.265 177 G N -0.594 108.243 108.800 0.062 0.000 2.625 177 G HA2 0.136 4.097 3.960 0.001 0.000 0.214 177 G HA3 0.136 4.097 3.960 0.001 0.000 0.214 177 G C 1.554 176.286 174.900 -0.280 0.000 1.132 177 G CA 1.408 46.562 45.100 0.090 0.000 0.782 177 G HN 0.794 nan 8.290 nan 0.000 0.538 178 A N 1.162 123.340 122.820 -1.071 0.000 1.896 178 A HA -0.049 4.271 4.320 0.001 0.000 0.220 178 A C 2.709 179.905 177.584 -0.647 0.000 1.206 178 A CA 2.383 53.538 52.037 -1.470 0.000 0.647 178 A CB -1.166 16.809 19.000 -1.708 0.000 0.828 178 A HN 0.558 nan 8.150 nan 0.000 0.455 179 G N -2.107 106.333 108.800 -0.600 0.000 2.418 179 G HA2 -0.258 3.702 3.960 0.001 0.000 0.217 179 G HA3 -0.258 3.702 3.960 0.001 0.000 0.217 179 G C 1.527 176.295 174.900 -0.220 0.000 1.158 179 G CA 1.185 46.010 45.100 -0.458 0.000 0.771 179 G HN 0.650 nan 8.290 nan 0.000 0.545 180 H N -1.128 117.886 119.070 -0.094 0.000 2.462 180 H HA 0.083 4.640 4.556 0.001 0.000 0.292 180 H C 1.996 177.381 175.328 0.094 0.000 1.049 180 H CA 0.378 56.447 56.048 0.035 0.000 1.334 180 H CB -0.176 29.638 29.762 0.086 0.000 1.404 180 H HN 0.396 nan 8.280 nan 0.000 0.544 181 F N 0.405 120.382 119.950 0.045 0.000 2.234 181 F HA -0.097 4.432 4.527 0.002 0.000 0.296 181 F C 2.238 178.059 175.800 0.034 0.000 1.089 181 F CA 0.534 58.529 58.000 -0.007 0.000 1.343 181 F CB -0.329 38.617 39.000 -0.091 0.000 1.040 181 F HN -0.155 nan 8.300 nan 0.000 0.498 182 V N 0.594 120.627 119.914 0.198 0.000 2.343 182 V HA -0.291 3.829 4.120 0.001 0.000 0.247 182 V C 2.431 178.689 176.094 0.273 0.000 1.051 182 V CA 2.117 64.549 62.300 0.220 0.000 1.036 182 V CB -0.627 31.229 31.823 0.056 0.000 0.654 182 V HN 0.215 nan 8.190 nan 0.000 0.451 183 K N 1.293 121.802 120.400 0.182 0.000 2.032 183 K HA -0.223 4.098 4.320 0.001 0.000 0.209 183 K C 2.126 178.808 176.600 0.136 0.000 1.048 183 K CA 2.579 58.980 56.287 0.189 0.000 0.927 183 K CB -0.592 32.021 32.500 0.188 0.000 0.712 183 K HN 0.625 nan 8.250 nan 0.000 0.441 184 M N -1.465 118.171 119.600 0.060 0.000 2.254 184 M HA -0.017 4.464 4.480 0.001 0.000 0.265 184 M C 1.660 177.860 176.300 -0.166 0.000 1.066 184 M CA 1.463 56.741 55.300 -0.037 0.000 1.123 184 M CB -0.303 32.313 32.600 0.026 0.000 1.388 184 M HN -0.115 nan 8.290 nan 0.000 0.425 185 V N 0.969 120.784 119.914 -0.165 0.000 2.427 185 V HA -0.256 3.865 4.120 0.001 0.000 0.248 185 V C 2.661 178.594 176.094 -0.269 0.000 1.051 185 V CA 2.393 64.586 62.300 -0.178 0.000 1.048 185 V CB -1.400 30.410 31.823 -0.022 0.000 0.666 185 V HN 0.699 nan 8.190 nan 0.000 0.456 186 H N 1.458 120.327 119.070 -0.335 0.000 2.353 186 H HA -0.189 4.368 4.556 0.001 0.000 0.298 186 H C 2.107 177.157 175.328 -0.462 0.000 1.103 186 H CA 2.469 58.081 56.048 -0.728 0.000 1.293 186 H CB -0.157 29.228 29.762 -0.630 0.000 1.372 186 H HN 0.394 nan 8.280 nan 0.000 0.501 187 N N -0.125 118.255 118.700 -0.533 0.000 2.216 187 N HA -0.043 4.697 4.740 0.001 0.000 0.183 187 N C 2.186 177.417 175.510 -0.465 0.000 1.017 187 N CA 1.125 53.896 53.050 -0.466 0.000 0.861 187 N CB -0.911 37.397 38.487 -0.297 0.000 0.986 187 N HN 0.568 nan 8.380 nan 0.000 0.428 188 G N 1.320 109.839 108.800 -0.468 0.000 2.459 188 G HA2 -0.212 3.748 3.960 0.001 0.000 0.217 188 G HA3 -0.212 3.748 3.960 0.001 0.000 0.217 188 G C 1.566 176.272 174.900 -0.323 0.000 1.183 188 G CA 0.585 45.423 45.100 -0.437 0.000 0.776 188 G HN 0.283 nan 8.290 nan 0.000 0.552 189 I N 0.435 120.767 120.570 -0.397 0.000 2.286 189 I HA -0.148 4.022 4.170 0.001 0.000 0.248 189 I C 2.684 178.629 176.117 -0.286 0.000 1.115 189 I CA 1.385 62.440 61.300 -0.408 0.000 1.392 189 I CB -0.185 37.435 38.000 -0.633 0.000 1.065 189 I HN 0.340 nan 8.210 nan 0.000 0.418 190 E N 0.523 120.519 120.200 -0.339 0.000 2.051 190 E HA -0.263 4.088 4.350 0.001 0.000 0.192 190 E C 2.297 178.892 176.600 -0.008 0.000 0.991 190 E CA 1.568 57.850 56.400 -0.196 0.000 0.799 190 E CB -0.102 29.422 29.700 -0.293 0.000 0.748 190 E HN 0.379 nan 8.360 nan 0.000 0.449 191 Y N 0.387 120.562 120.300 -0.209 0.000 2.114 191 Y HA -0.154 4.397 4.550 0.002 0.000 0.282 191 Y C 2.481 178.317 175.900 -0.106 0.000 1.165 191 Y CA 1.394 59.403 58.100 -0.152 0.000 1.148 191 Y CB -1.199 37.162 38.460 -0.165 0.000 0.972 191 Y HN 0.197 nan 8.280 nan 0.000 0.504 192 G N -0.333 108.504 108.800 0.061 0.000 2.476 192 G HA2 -0.286 3.675 3.960 0.001 0.000 0.218 192 G HA3 -0.286 3.675 3.960 0.001 0.000 0.218 192 G C 1.401 176.335 174.900 0.058 0.000 1.164 192 G CA 1.417 46.538 45.100 0.034 0.000 0.768 192 G HN 0.301 nan 8.290 nan 0.000 0.560 193 D N 0.221 120.653 120.400 0.052 0.000 2.144 193 D HA -0.043 4.597 4.640 0.001 0.000 0.199 193 D C 2.672 179.007 176.300 0.060 0.000 0.984 193 D CA 0.751 54.803 54.000 0.086 0.000 0.834 193 D CB -0.246 40.615 40.800 0.102 0.000 0.955 193 D HN 0.331 nan 8.370 nan 0.000 0.465 194 M N -0.154 119.451 119.600 0.009 0.000 2.132 194 M HA -0.185 4.295 4.480 0.001 0.000 0.263 194 M C 2.194 178.485 176.300 -0.015 0.000 1.065 194 M CA 1.190 56.469 55.300 -0.036 0.000 1.122 194 M CB -0.108 32.429 32.600 -0.104 0.000 1.365 194 M HN -0.112 nan 8.290 nan 0.000 0.411 195 Q N 0.988 120.788 119.800 0.001 0.000 2.119 195 Q HA -0.057 4.284 4.340 0.001 0.000 0.201 195 Q C 1.762 177.791 176.000 0.049 0.000 0.972 195 Q CA 1.620 57.430 55.803 0.012 0.000 0.847 195 Q CB -0.438 28.313 28.738 0.022 0.000 0.903 195 Q HN 0.526 nan 8.270 nan 0.000 0.433 196 L N -0.344 120.945 121.223 0.110 0.000 2.012 196 L HA -0.203 4.138 4.340 0.001 0.000 0.210 196 L C 2.335 179.340 176.870 0.225 0.000 1.073 196 L CA 1.271 56.238 54.840 0.211 0.000 0.748 196 L CB -0.470 41.745 42.059 0.261 0.000 0.891 196 L HN 0.299 nan 8.230 nan 0.000 0.431 197 I N -1.045 119.642 120.570 0.195 0.000 2.226 197 I HA -0.343 3.828 4.170 0.001 0.000 0.245 197 I C 2.673 178.942 176.117 0.252 0.000 1.100 197 I CA 1.120 62.582 61.300 0.270 0.000 1.374 197 I CB -0.411 37.669 38.000 0.134 0.000 1.057 197 I HN 0.398 nan 8.210 nan 0.000 0.413 198 C N 0.718 120.091 119.300 0.121 0.000 2.413 198 C HA -0.162 4.298 4.460 0.001 0.000 0.276 198 C C 2.661 177.758 174.990 0.178 0.000 1.248 198 C CA 0.911 60.013 59.018 0.139 0.000 1.742 198 C CB -1.090 26.677 27.740 0.045 0.000 2.017 198 C HN 0.497 nan 8.230 nan 0.000 0.481 199 E N 0.736 120.952 120.200 0.026 0.000 2.077 199 E HA -0.161 4.190 4.350 0.001 0.000 0.193 199 E C 2.378 178.941 176.600 -0.060 0.000 0.989 199 E CA 1.317 57.616 56.400 -0.168 0.000 0.800 199 E CB -0.243 29.047 29.700 -0.684 0.000 0.746 199 E HN 0.688 nan 8.360 nan 0.000 0.452 200 A N 0.904 123.811 122.820 0.145 0.000 1.902 200 A HA -0.217 4.104 4.320 0.001 0.000 0.217 200 A C 2.053 179.843 177.584 0.344 0.000 1.181 200 A CA 1.410 53.655 52.037 0.347 0.000 0.623 200 A CB -0.792 18.518 19.000 0.517 0.000 0.818 200 A HN 0.409 nan 8.150 nan 0.000 0.443 201 Y N -0.003 120.468 120.300 0.286 0.000 2.128 201 Y HA -0.289 4.261 4.550 0.001 0.000 0.284 201 Y C 2.418 178.421 175.900 0.172 0.000 1.154 201 Y CA 2.418 60.663 58.100 0.240 0.000 1.149 201 Y CB -0.745 37.822 38.460 0.178 0.000 0.976 201 Y HN 0.519 nan 8.280 nan 0.000 0.505 202 H N 0.162 119.202 119.070 -0.050 0.000 2.387 202 H HA -0.120 4.436 4.556 0.001 0.000 0.299 202 H C 2.103 177.349 175.328 -0.136 0.000 1.090 202 H CA 2.204 58.133 56.048 -0.198 0.000 1.332 202 H CB -0.423 29.287 29.762 -0.086 0.000 1.386 202 H HN 0.456 nan 8.280 nan 0.000 0.516 203 L N 0.000 121.244 121.223 0.035 0.000 2.109 203 L HA -0.155 4.185 4.340 0.001 0.000 0.207 203 L C 2.796 179.679 176.870 0.022 0.000 1.086 203 L CA 1.406 56.261 54.840 0.026 0.000 0.760 203 L CB -0.373 41.781 42.059 0.158 0.000 0.910 203 L HN 0.344 nan 8.230 nan 0.000 0.437 204 M N -1.161 118.453 119.600 0.024 0.000 2.254 204 M HA -0.133 4.348 4.480 0.001 0.000 0.265 204 M C 2.212 178.453 176.300 -0.098 0.000 1.066 204 M CA 1.643 56.932 55.300 -0.018 0.000 1.123 204 M CB -0.580 32.007 32.600 -0.023 0.000 1.388 204 M HN 0.040 nan 8.290 nan 0.000 0.425 205 K N 0.825 121.119 120.400 -0.176 0.000 2.001 205 K HA -0.155 4.166 4.320 0.001 0.000 0.208 205 K C 1.135 177.655 176.600 -0.133 0.000 1.048 205 K CA 2.332 58.479 56.287 -0.234 0.000 0.932 205 K CB 0.082 32.306 32.500 -0.461 0.000 0.715 205 K HN 0.298 nan 8.250 nan 0.000 0.437 206 D N -0.522 119.811 120.400 -0.112 0.000 2.216 206 D HA -0.047 4.594 4.640 0.001 0.000 0.208 206 D C 1.845 178.082 176.300 -0.105 0.000 0.960 206 D CA 0.636 54.576 54.000 -0.101 0.000 0.861 206 D CB 0.249 40.961 40.800 -0.148 0.000 0.985 206 D HN 0.007 nan 8.370 nan 0.000 0.493 207 V N 0.433 120.268 119.914 -0.131 0.000 2.379 207 V HA -0.076 4.045 4.120 0.001 0.000 0.243 207 V C 1.905 177.862 176.094 -0.228 0.000 1.035 207 V CA 0.945 63.135 62.300 -0.184 0.000 1.035 207 V CB -0.090 31.579 31.823 -0.258 0.000 0.673 207 V HN 0.132 nan 8.190 nan 0.000 0.457 208 L N 0.671 121.774 121.223 -0.200 0.000 2.509 208 L HA 0.369 4.710 4.340 0.001 0.000 0.222 208 L C 1.794 178.628 176.870 -0.061 0.000 1.123 208 L CA 1.327 56.074 54.840 -0.155 0.000 0.856 208 L CB -0.968 41.028 42.059 -0.105 0.000 0.985 208 L HN 0.515 nan 8.230 nan 0.000 0.456 209 G N 0.005 108.768 108.800 -0.061 0.000 2.249 209 G HA2 -0.279 3.682 3.960 0.001 0.000 0.273 209 G HA3 -0.279 3.682 3.960 0.001 0.000 0.273 209 G C 0.120 174.999 174.900 -0.035 0.000 1.036 209 G CA 0.114 45.192 45.100 -0.036 0.000 0.824 209 G HN 0.160 nan 8.290 nan 0.000 0.504 210 L N 0.735 121.921 121.223 -0.062 0.000 2.397 210 L HA 0.628 4.969 4.340 0.001 0.000 0.271 210 L C 1.437 178.253 176.870 -0.090 0.000 1.148 210 L CA 0.548 55.348 54.840 -0.065 0.000 0.825 210 L CB 0.815 42.825 42.059 -0.082 0.000 1.117 210 L HN 0.272 nan 8.230 nan 0.000 0.456 211 G N 0.527 109.299 108.800 -0.047 0.000 2.537 211 G HA2 0.198 4.158 3.960 0.001 0.000 0.273 211 G HA3 0.198 4.158 3.960 0.001 0.000 0.273 211 G C 0.572 175.408 174.900 -0.106 0.000 1.189 211 G CA -0.234 44.856 45.100 -0.017 0.000 0.881 211 G HN 0.816 nan 8.290 nan 0.000 0.535 212 H N -0.520 118.502 119.070 -0.080 0.000 2.456 212 H HA -0.042 4.514 4.556 0.001 0.000 0.296 212 H C 2.370 177.589 175.328 -0.181 0.000 1.079 212 H CA 1.568 57.502 56.048 -0.191 0.000 1.322 212 H CB 0.316 29.750 29.762 -0.547 0.000 1.388 212 H HN 0.516 nan 8.280 nan 0.000 0.538 213 K N 0.638 121.030 120.400 -0.013 0.000 1.985 213 K HA -0.189 4.132 4.320 0.001 0.000 0.210 213 K C 1.806 178.411 176.600 0.008 0.000 1.047 213 K CA 1.874 58.191 56.287 0.049 0.000 0.932 213 K CB 0.128 32.698 32.500 0.117 0.000 0.716 213 K HN 0.266 nan 8.250 nan 0.000 0.439 214 E N 0.298 120.492 120.200 -0.010 0.000 2.072 214 E HA -0.151 4.200 4.350 0.001 0.000 0.191 214 E C 1.988 178.545 176.600 -0.072 0.000 0.985 214 E CA 1.449 57.827 56.400 -0.037 0.000 0.801 214 E CB -0.042 29.633 29.700 -0.041 0.000 0.750 214 E HN 0.295 nan 8.360 nan 0.000 0.452 215 M N 0.256 119.814 119.600 -0.070 0.000 2.149 215 M HA -0.171 4.310 4.480 0.001 0.000 0.261 215 M C 2.420 178.746 176.300 0.043 0.000 1.064 215 M CA 1.509 56.782 55.300 -0.044 0.000 1.102 215 M CB -0.358 32.253 32.600 0.018 0.000 1.369 215 M HN 0.200 nan 8.290 nan 0.000 0.408 216 A N 0.433 123.270 122.820 0.028 0.000 1.902 216 A HA -0.214 4.107 4.320 0.001 0.000 0.217 216 A C 2.160 179.747 177.584 0.005 0.000 1.181 216 A CA 2.016 54.074 52.037 0.036 0.000 0.623 216 A CB -0.655 18.351 19.000 0.010 0.000 0.818 216 A HN 0.468 nan 8.150 nan 0.000 0.443 217 K N -0.351 120.026 120.400 -0.039 0.000 2.026 217 K HA -0.090 4.231 4.320 0.001 0.000 0.208 217 K C 2.175 178.680 176.600 -0.159 0.000 1.048 217 K CA 1.262 57.510 56.287 -0.064 0.000 0.929 217 K CB -0.346 32.125 32.500 -0.049 0.000 0.713 217 K HN 0.357 nan 8.250 nan 0.000 0.439 218 A N 0.475 123.116 122.820 -0.298 0.000 1.902 218 A HA -0.128 4.192 4.320 0.001 0.000 0.217 218 A C 1.951 178.901 177.584 -1.056 0.000 1.181 218 A CA 1.314 52.956 52.037 -0.658 0.000 0.623 218 A CB -0.817 17.718 19.000 -0.775 0.000 0.818 218 A HN 0.360 nan 8.150 nan 0.000 0.443 219 F N -0.144 119.360 119.950 -0.744 0.000 2.134 219 F HA -0.128 4.399 4.527 0.001 0.000 0.299 219 F C 2.371 178.063 175.800 -0.181 0.000 1.097 219 F CA 1.818 59.524 58.000 -0.490 0.000 1.264 219 F CB -0.288 38.550 39.000 -0.271 0.000 1.001 219 F HN 0.373 nan 8.300 nan 0.000 0.479 220 E N 0.025 120.244 120.200 0.031 0.000 2.110 220 E HA -0.204 4.146 4.350 0.001 0.000 0.193 220 E C 2.109 178.738 176.600 0.049 0.000 0.988 220 E CA 1.115 57.542 56.400 0.046 0.000 0.804 220 E CB 0.064 29.775 29.700 0.019 0.000 0.745 220 E HN 0.248 nan 8.360 nan 0.000 0.458 221 E N -0.126 120.072 120.200 -0.003 0.000 2.072 221 E HA -0.171 4.180 4.350 0.001 0.000 0.191 221 E C 1.717 178.452 176.600 0.224 0.000 0.985 221 E CA 0.792 57.235 56.400 0.071 0.000 0.801 221 E CB -0.297 29.431 29.700 0.046 0.000 0.750 221 E HN 0.477 nan 8.360 nan 0.000 0.452 222 W N 1.319 122.596 121.300 -0.040 0.000 2.374 222 W HA -0.074 4.587 4.660 0.001 0.000 0.288 222 W C 1.964 178.467 176.519 -0.026 0.000 1.218 222 W CA 0.623 57.931 57.345 -0.063 0.000 1.245 222 W CB -1.275 28.126 29.460 -0.098 0.000 1.126 222 W HN 0.146 nan 8.180 nan 0.000 0.545 223 N N 0.449 119.303 118.700 0.258 0.000 2.512 223 N HA -0.113 4.627 4.740 0.001 0.000 0.183 223 N C 1.240 176.813 175.510 0.105 0.000 1.073 223 N CA 0.944 54.092 53.050 0.162 0.000 0.911 223 N CB -0.109 38.463 38.487 0.141 0.000 0.964 223 N HN -0.008 nan 8.380 nan 0.000 0.447 224 K N -0.901 119.557 120.400 0.097 0.000 2.393 224 K HA 0.075 4.396 4.320 0.001 0.000 0.193 224 K C 0.838 177.457 176.600 0.032 0.000 1.026 224 K CA 0.234 56.557 56.287 0.061 0.000 1.064 224 K CB 0.363 32.897 32.500 0.057 0.000 0.833 224 K HN 0.291 nan 8.250 nan 0.000 0.521 225 T N -2.327 112.235 114.554 0.013 0.000 2.898 225 T HA 0.146 4.497 4.350 0.001 0.000 0.283 225 T C 1.082 175.722 174.700 -0.099 0.000 1.059 225 T CA -0.540 61.523 62.100 -0.061 0.000 0.958 225 T CB 0.585 69.377 68.868 -0.127 0.000 1.594 225 T HN -0.129 nan 8.240 nan 0.000 0.598 226 E N 0.385 120.457 120.200 -0.215 0.000 2.219 226 E HA -0.017 4.334 4.350 0.001 0.000 0.198 226 E C 1.774 178.238 176.600 -0.227 0.000 0.998 226 E CA 0.922 57.170 56.400 -0.254 0.000 0.818 226 E CB -0.772 28.559 29.700 -0.616 0.000 0.741 226 E HN 0.511 nan 8.360 nan 0.000 0.477 227 L N 1.248 122.311 121.223 -0.266 0.000 2.622 227 L HA -0.042 4.299 4.340 0.001 0.000 0.233 227 L C 0.895 177.767 176.870 0.003 0.000 1.156 227 L CA 0.019 54.769 54.840 -0.151 0.000 0.866 227 L CB -0.502 41.476 42.059 -0.135 0.000 0.980 227 L HN 0.148 nan 8.230 nan 0.000 0.448 228 D N 1.996 122.414 120.400 0.030 0.000 2.660 228 D HA -0.046 4.595 4.640 0.001 0.000 0.253 228 D C -0.184 176.186 176.300 0.117 0.000 1.256 228 D CA 0.568 54.617 54.000 0.082 0.000 0.914 228 D CB 0.468 41.312 40.800 0.073 0.000 1.137 228 D HN 0.281 nan 8.370 nan 0.000 0.542 229 S N 2.773 118.554 115.700 0.135 0.000 2.588 229 S HA 0.188 4.659 4.470 0.001 0.000 0.269 229 S C 0.372 175.090 174.600 0.196 0.000 1.157 229 S CA -0.937 57.369 58.200 0.177 0.000 0.824 229 S CB 0.911 64.204 63.200 0.155 0.000 1.126 229 S HN 0.286 nan 8.310 nan 0.000 0.464 230 F N 1.250 121.251 119.950 0.084 0.000 2.102 230 F HA 0.117 4.645 4.527 0.001 0.000 0.298 230 F C 1.721 177.547 175.800 0.043 0.000 1.105 230 F CA 1.401 59.439 58.000 0.063 0.000 1.239 230 F CB -0.692 38.349 39.000 0.070 0.000 0.991 230 F HN 0.608 nan 8.300 nan 0.000 0.474 231 L N -0.484 120.655 121.223 -0.140 0.000 2.017 231 L HA -0.240 4.101 4.340 0.001 0.000 0.208 231 L C 2.479 179.230 176.870 -0.197 0.000 1.073 231 L CA 1.250 55.940 54.840 -0.250 0.000 0.745 231 L CB -0.670 41.349 42.059 -0.067 0.000 0.894 231 L HN 0.140 nan 8.230 nan 0.000 0.432 232 I N -0.045 120.504 120.570 -0.035 0.000 2.226 232 I HA -0.310 3.861 4.170 0.001 0.000 0.245 232 I C 2.572 178.667 176.117 -0.037 0.000 1.100 232 I CA 1.420 62.754 61.300 0.057 0.000 1.374 232 I CB -0.293 37.848 38.000 0.235 0.000 1.057 232 I HN 0.269 nan 8.210 nan 0.000 0.413 233 E N 0.834 121.004 120.200 -0.051 0.000 2.051 233 E HA -0.248 4.103 4.350 0.001 0.000 0.192 233 E C 2.315 178.811 176.600 -0.173 0.000 0.991 233 E CA 1.958 58.321 56.400 -0.061 0.000 0.799 233 E CB -0.208 29.495 29.700 0.006 0.000 0.748 233 E HN 0.632 nan 8.360 nan 0.000 0.449 234 I N -1.496 118.866 120.570 -0.348 0.000 2.394 234 I HA -0.123 4.048 4.170 0.001 0.000 0.251 234 I C 2.124 178.051 176.117 -0.317 0.000 1.136 234 I CA 1.281 62.368 61.300 -0.354 0.000 1.425 234 I CB -0.534 37.141 38.000 -0.542 0.000 1.079 234 I HN -0.066 nan 8.210 nan 0.000 0.425 235 T N 1.674 115.999 114.554 -0.381 0.000 2.720 235 T HA -0.111 4.240 4.350 0.001 0.000 0.268 235 T C 2.164 176.582 174.700 -0.470 0.000 1.037 235 T CA 1.798 63.592 62.100 -0.511 0.000 1.144 235 T CB -0.371 68.047 68.868 -0.750 0.000 0.864 235 T HN 0.610 nan 8.240 nan 0.000 0.444 236 A N 1.277 123.905 122.820 -0.320 0.000 1.902 236 A HA -0.101 4.220 4.320 0.001 0.000 0.217 236 A C 2.620 180.147 177.584 -0.096 0.000 1.181 236 A CA 1.980 53.926 52.037 -0.152 0.000 0.623 236 A CB -0.893 18.089 19.000 -0.030 0.000 0.818 236 A HN 0.444 nan 8.150 nan 0.000 0.443 237 S N -0.118 115.530 115.700 -0.087 0.000 2.353 237 S HA -0.152 4.319 4.470 0.001 0.000 0.222 237 S C 1.818 176.416 174.600 -0.005 0.000 1.035 237 S CA 1.595 59.783 58.200 -0.021 0.000 1.025 237 S CB -0.521 62.663 63.200 -0.027 0.000 0.902 237 S HN 0.536 nan 8.310 nan 0.000 0.440 238 I N 0.920 121.424 120.570 -0.110 0.000 2.208 238 I HA -0.190 3.981 4.170 0.001 0.000 0.245 238 I C 1.877 177.962 176.117 -0.053 0.000 1.097 238 I CA 0.870 62.096 61.300 -0.124 0.000 1.363 238 I CB -0.270 37.583 38.000 -0.245 0.000 1.051 238 I HN 0.207 nan 8.210 nan 0.000 0.413 239 L N 0.335 121.497 121.223 -0.102 0.000 2.141 239 L HA -0.164 4.177 4.340 0.001 0.000 0.209 239 L C 2.262 179.136 176.870 0.006 0.000 1.094 239 L CA 1.739 56.549 54.840 -0.050 0.000 0.763 239 L CB -0.700 41.309 42.059 -0.083 0.000 0.908 239 L HN 0.108 nan 8.230 nan 0.000 0.437 240 K N -1.625 118.822 120.400 0.078 0.000 2.243 240 K HA -0.044 4.277 4.320 0.001 0.000 0.201 240 K C 0.561 177.328 176.600 0.278 0.000 1.051 240 K CA -0.122 56.267 56.287 0.170 0.000 0.970 240 K CB 0.017 32.584 32.500 0.112 0.000 0.755 240 K HN 0.015 nan 8.250 nan 0.000 0.465 241 F N 2.824 122.829 119.950 0.092 0.000 2.608 241 F HA -0.095 4.433 4.527 0.001 0.000 0.380 241 F C 0.099 175.951 175.800 0.088 0.000 1.083 241 F CA 0.612 58.647 58.000 0.060 0.000 1.266 241 F CB 0.424 39.427 39.000 0.005 0.000 1.076 241 F HN -0.017 nan 8.300 nan 0.000 0.574 242 Q N 4.163 123.722 119.800 -0.403 0.000 2.365 242 Q HA 0.228 4.569 4.340 0.001 0.000 0.269 242 Q C -1.123 174.651 176.000 -0.375 0.000 1.061 242 Q CA -1.138 54.491 55.803 -0.291 0.000 0.816 242 Q CB 2.128 30.676 28.738 -0.317 0.000 1.325 242 Q HN 0.601 nan 8.270 nan 0.000 0.446 243 D N 0.350 120.673 120.400 -0.128 0.000 2.398 243 D HA 0.263 4.904 4.640 0.001 0.000 0.247 243 D C 0.871 177.112 176.300 -0.099 0.000 1.227 243 D CA 0.359 54.334 54.000 -0.043 0.000 0.980 243 D CB 1.109 41.924 40.800 0.026 0.000 1.106 243 D HN 0.598 nan 8.370 nan 0.000 0.493 244 A N 1.274 124.064 122.820 -0.049 0.000 1.915 244 A HA -0.259 4.061 4.320 0.001 0.000 0.220 244 A C 1.502 179.051 177.584 -0.059 0.000 1.198 244 A CA 2.482 54.489 52.037 -0.051 0.000 0.647 244 A CB -0.961 18.027 19.000 -0.020 0.000 0.825 244 A HN 0.765 nan 8.150 nan 0.000 0.456 245 D N -1.668 118.702 120.400 -0.049 0.000 2.390 245 D HA 0.216 4.857 4.640 0.001 0.000 0.235 245 D C 1.244 177.501 176.300 -0.072 0.000 1.040 245 D CA 1.292 55.262 54.000 -0.050 0.000 0.923 245 D CB -0.861 39.917 40.800 -0.036 0.000 0.886 245 D HN 0.996 nan 8.370 nan 0.000 0.532 246 G N 0.102 108.842 108.800 -0.101 0.000 2.347 246 G HA2 -0.326 3.635 3.960 0.001 0.000 0.247 246 G HA3 -0.326 3.635 3.960 0.001 0.000 0.247 246 G C 0.313 175.107 174.900 -0.176 0.000 1.037 246 G CA 0.488 45.510 45.100 -0.131 0.000 0.622 246 G HN 0.586 nan 8.290 nan 0.000 0.521 247 K N 0.761 121.074 120.400 -0.146 0.000 2.090 247 K HA 0.509 4.830 4.320 0.001 0.000 0.250 247 K C -0.186 176.302 176.600 -0.186 0.000 1.004 247 K CA -0.858 55.321 56.287 -0.181 0.000 0.919 247 K CB 0.878 33.328 32.500 -0.084 0.000 1.045 247 K HN 0.430 nan 8.250 nan 0.000 0.471 248 H N 0.594 119.632 119.070 -0.054 0.000 2.928 248 H HA -0.075 4.482 4.556 0.001 0.000 0.338 248 H C 0.980 176.280 175.328 -0.047 0.000 1.047 248 H CA -0.278 55.733 56.048 -0.062 0.000 1.435 248 H CB 0.655 30.325 29.762 -0.154 0.000 1.428 248 H HN 0.430 nan 8.280 nan 0.000 0.590 249 L N 3.803 125.125 121.223 0.165 0.000 2.131 249 L HA -0.063 4.278 4.340 0.001 0.000 0.206 249 L C 1.869 178.759 176.870 0.034 0.000 1.087 249 L CA 1.126 56.041 54.840 0.126 0.000 0.767 249 L CB -0.557 41.657 42.059 0.258 0.000 0.917 249 L HN 0.648 nan 8.230 nan 0.000 0.441 250 L N 0.648 121.868 121.223 -0.005 0.000 2.012 250 L HA -0.110 4.231 4.340 0.001 0.000 0.210 250 L C -0.527 176.310 176.870 -0.055 0.000 1.073 250 L CA 2.063 56.864 54.840 -0.066 0.000 0.748 250 L CB -1.836 40.165 42.059 -0.096 0.000 0.891 250 L HN 0.182 nan 8.230 nan 0.000 0.431 251 P HA -0.160 nan 4.420 nan 0.000 0.222 251 P C 1.051 178.344 177.300 -0.011 0.000 1.142 251 P CA 1.294 64.373 63.100 -0.036 0.000 0.788 251 P CB 0.046 31.697 31.700 -0.081 0.000 0.767 252 K N -1.204 119.187 120.400 -0.014 0.000 2.365 252 K HA 0.119 4.440 4.320 0.001 0.000 0.197 252 K C 0.762 177.354 176.600 -0.014 0.000 1.042 252 K CA 0.194 56.476 56.287 -0.008 0.000 0.987 252 K CB -0.218 32.281 32.500 -0.002 0.000 0.779 252 K HN 0.180 nan 8.250 nan 0.000 0.484 253 I N 1.573 122.129 120.570 -0.023 0.000 2.474 253 I HA 0.091 4.262 4.170 0.001 0.000 0.287 253 I C 0.440 176.539 176.117 -0.029 0.000 1.048 253 I CA -0.692 60.588 61.300 -0.034 0.000 1.383 253 I CB 1.004 38.971 38.000 -0.055 0.000 1.412 253 I HN 0.009 nan 8.210 nan 0.000 0.531 254 R N 5.710 126.191 120.500 -0.031 0.000 2.401 254 R HA 0.011 4.351 4.340 0.001 0.000 0.299 254 R C 0.139 176.417 176.300 -0.037 0.000 1.064 254 R CA -0.416 55.667 56.100 -0.028 0.000 1.000 254 R CB 0.409 30.693 30.300 -0.026 0.000 0.973 254 R HN 0.638 nan 8.270 nan 0.000 0.438 255 D N 2.771 123.152 120.400 -0.032 0.000 3.032 255 D HA -0.005 4.635 4.640 0.001 0.000 0.241 255 D C -0.984 175.292 176.300 -0.040 0.000 1.196 255 D CA -0.063 53.913 54.000 -0.039 0.000 0.927 255 D CB 0.243 41.023 40.800 -0.033 0.000 1.129 255 D HN 0.123 nan 8.370 nan 0.000 0.458 256 S N 0.236 115.910 115.700 -0.043 0.000 2.498 256 S HA 0.565 5.035 4.470 0.001 0.000 0.324 256 S C -0.083 174.481 174.600 -0.059 0.000 1.071 256 S CA -0.837 57.338 58.200 -0.042 0.000 1.113 256 S CB 1.558 64.739 63.200 -0.032 0.000 0.976 256 S HN 0.505 nan 8.310 nan 0.000 0.462 257 A N 3.130 125.907 122.820 -0.072 0.000 2.309 257 A HA 0.703 5.024 4.320 0.001 0.000 0.290 257 A C 0.829 178.352 177.584 -0.102 0.000 1.206 257 A CA -0.441 51.532 52.037 -0.107 0.000 0.850 257 A CB 0.028 18.946 19.000 -0.137 0.000 1.118 257 A HN 0.821 nan 8.150 nan 0.000 0.523 258 G N 1.153 109.891 108.800 -0.105 0.000 2.621 258 G HA2 0.539 4.500 3.960 0.001 0.000 0.271 258 G HA3 0.539 4.500 3.960 0.001 0.000 0.271 258 G C -0.370 174.463 174.900 -0.111 0.000 1.236 258 G CA -0.284 44.764 45.100 -0.086 0.000 0.958 258 G HN 1.091 nan 8.290 nan 0.000 0.512 259 Q N -0.949 118.811 119.800 -0.066 0.000 2.364 259 Q HA 0.324 4.665 4.340 0.001 0.000 0.257 259 Q C -0.950 175.033 176.000 -0.028 0.000 0.956 259 Q CA -1.050 54.738 55.803 -0.025 0.000 0.924 259 Q CB 1.733 30.500 28.738 0.049 0.000 1.413 259 Q HN 0.224 nan 8.270 nan 0.000 0.418 260 K N 1.246 121.624 120.400 -0.037 0.000 2.505 260 K HA 0.161 4.482 4.320 0.001 0.000 0.192 260 K C 1.076 177.552 176.600 -0.207 0.000 1.025 260 K CA 0.836 57.073 56.287 -0.083 0.000 1.086 260 K CB 0.277 32.739 32.500 -0.064 0.000 0.840 260 K HN 1.018 nan 8.250 nan 0.000 0.514 261 G N 0.179 108.795 108.800 -0.307 0.000 2.313 261 G HA2 -0.353 3.608 3.960 0.001 0.000 0.215 261 G HA3 -0.353 3.608 3.960 0.001 0.000 0.215 261 G C 1.237 175.347 174.900 -1.317 0.000 1.023 261 G CA 0.519 45.227 45.100 -0.654 0.000 0.626 261 G HN 0.286 nan 8.290 nan 0.000 0.503 262 T N 0.650 114.502 114.554 -1.170 0.000 2.720 262 T HA 0.058 4.408 4.350 0.001 0.000 0.268 262 T C 2.503 176.690 174.700 -0.856 0.000 1.037 262 T CA 2.171 63.610 62.100 -1.103 0.000 1.144 262 T CB -0.870 67.688 68.868 -0.516 0.000 0.864 262 T HN 1.295 nan 8.240 nan 0.000 0.444 263 G N 1.641 109.825 108.800 -1.026 0.000 2.418 263 G HA2 -0.227 3.734 3.960 0.001 0.000 0.217 263 G HA3 -0.227 3.734 3.960 0.001 0.000 0.217 263 G C 1.487 175.963 174.900 -0.707 0.000 1.158 263 G CA 0.889 45.230 45.100 -1.266 0.000 0.771 263 G HN 0.496 nan 8.290 nan 0.000 0.545 264 K N -0.421 119.619 120.400 -0.600 0.000 2.020 264 K HA -0.179 4.142 4.320 0.001 0.000 0.212 264 K C 2.253 178.737 176.600 -0.193 0.000 1.050 264 K CA 1.707 57.779 56.287 -0.359 0.000 0.929 264 K CB -0.321 31.978 32.500 -0.336 0.000 0.714 264 K HN 0.420 nan 8.250 nan 0.000 0.443 265 W N 1.089 122.295 121.300 -0.157 0.000 2.363 265 W HA -0.093 4.568 4.660 0.002 0.000 0.296 265 W C 2.316 178.769 176.519 -0.110 0.000 1.212 265 W CA 1.151 58.440 57.345 -0.094 0.000 1.260 265 W CB -1.437 27.986 29.460 -0.062 0.000 1.131 265 W HN 0.168 nan 8.180 nan 0.000 0.530 266 T N 0.716 115.249 114.554 -0.035 0.000 2.652 266 T HA -0.151 4.200 4.350 0.001 0.000 0.267 266 T C 2.080 176.748 174.700 -0.053 0.000 1.039 266 T CA 2.446 64.480 62.100 -0.110 0.000 1.153 266 T CB -0.720 68.008 68.868 -0.232 0.000 0.863 266 T HN 0.132 nan 8.240 nan 0.000 0.428 267 A N 0.780 123.536 122.820 -0.107 0.000 1.930 267 A HA 0.037 4.358 4.320 0.001 0.000 0.217 267 A C 2.302 179.868 177.584 -0.031 0.000 1.175 267 A CA 1.066 53.042 52.037 -0.102 0.000 0.627 267 A CB -0.745 18.132 19.000 -0.206 0.000 0.815 267 A HN 0.520 nan 8.150 nan 0.000 0.443 268 I N -0.092 120.487 120.570 0.015 0.000 2.226 268 I HA -0.228 3.943 4.170 0.001 0.000 0.245 268 I C 2.625 178.791 176.117 0.082 0.000 1.100 268 I CA 1.405 62.739 61.300 0.056 0.000 1.374 268 I CB -0.209 37.861 38.000 0.118 0.000 1.057 268 I HN 0.230 nan 8.210 nan 0.000 0.413 269 S N 0.803 116.603 115.700 0.167 0.000 2.368 269 S HA -0.176 4.294 4.470 0.001 0.000 0.225 269 S C 2.268 177.014 174.600 0.243 0.000 1.030 269 S CA 1.321 59.699 58.200 0.297 0.000 0.999 269 S CB -0.399 63.068 63.200 0.445 0.000 0.844 269 S HN 0.552 nan 8.310 nan 0.000 0.459 270 A N 1.395 124.313 122.820 0.164 0.000 1.902 270 A HA -0.033 4.288 4.320 0.001 0.000 0.217 270 A C 2.047 179.675 177.584 0.073 0.000 1.181 270 A CA 1.132 53.249 52.037 0.134 0.000 0.623 270 A CB -0.593 18.447 19.000 0.067 0.000 0.818 270 A HN 0.360 nan 8.150 nan 0.000 0.443 271 L N 0.097 121.337 121.223 0.028 0.000 2.027 271 L HA -0.126 4.215 4.340 0.001 0.000 0.206 271 L C 2.394 179.225 176.870 -0.065 0.000 1.074 271 L CA 2.035 56.875 54.840 0.000 0.000 0.745 271 L CB -1.374 40.687 42.059 0.004 0.000 0.898 271 L HN 0.511 nan 8.230 nan 0.000 0.433 272 E N -1.355 118.745 120.200 -0.167 0.000 2.058 272 E HA -0.249 4.102 4.350 0.001 0.000 0.194 272 E C 1.397 177.689 176.600 -0.514 0.000 0.997 272 E CA 1.527 57.687 56.400 -0.400 0.000 0.801 272 E CB -0.176 29.119 29.700 -0.676 0.000 0.746 272 E HN 0.471 nan 8.360 nan 0.000 0.450 273 Y N -0.394 119.948 120.300 0.069 0.000 2.493 273 Y HA 0.288 4.839 4.550 0.002 0.000 0.275 273 Y C 1.200 177.116 175.900 0.026 0.000 1.183 273 Y CA 0.164 58.280 58.100 0.026 0.000 1.258 273 Y CB 0.559 39.029 38.460 0.017 0.000 1.108 273 Y HN 0.061 nan 8.280 nan 0.000 0.521 274 G N 0.706 109.557 108.800 0.086 0.000 2.272 274 G HA2 -0.222 3.739 3.960 0.001 0.000 0.280 274 G HA3 -0.222 3.739 3.960 0.001 0.000 0.280 274 G C -0.517 174.448 174.900 0.109 0.000 1.067 274 G CA 0.268 45.419 45.100 0.084 0.000 0.902 274 G HN 0.159 nan 8.290 nan 0.000 0.500 275 V N 1.118 121.102 119.914 0.117 0.000 2.417 275 V HA 0.489 4.610 4.120 0.001 0.000 0.291 275 V C -1.155 174.995 176.094 0.093 0.000 1.024 275 V CA -1.434 60.937 62.300 0.118 0.000 0.861 275 V CB 2.012 33.909 31.823 0.124 0.000 0.985 275 V HN 0.240 nan 8.190 nan 0.000 0.436 276 P HA 0.069 nan 4.420 nan 0.000 0.231 276 P C -0.091 177.167 177.300 -0.071 0.000 1.756 276 P CA 0.084 63.234 63.100 0.084 0.000 0.990 276 P CB 0.143 31.993 31.700 0.251 0.000 1.973 277 V N 2.377 122.254 119.914 -0.061 0.000 2.153 277 V HA 0.002 4.122 4.120 0.001 0.000 0.250 277 V C 2.161 178.193 176.094 -0.103 0.000 1.334 277 V CA 0.614 62.841 62.300 -0.122 0.000 1.249 277 V CB -0.702 31.078 31.823 -0.072 0.000 1.371 277 V HN 0.400 nan 8.190 nan 0.000 0.498 278 T N 0.423 114.899 114.554 -0.130 0.000 2.985 278 T HA -0.064 4.287 4.350 0.001 0.000 0.266 278 T C 1.712 176.403 174.700 -0.014 0.000 1.076 278 T CA 0.838 62.917 62.100 -0.034 0.000 1.135 278 T CB -0.002 68.879 68.868 0.023 0.000 0.890 278 T HN 0.409 nan 8.240 nan 0.000 0.480 279 L N 0.169 121.364 121.223 -0.048 0.000 2.072 279 L HA 0.259 4.600 4.340 0.001 0.000 0.205 279 L C 2.466 179.333 176.870 -0.006 0.000 1.079 279 L CA 1.130 55.977 54.840 0.012 0.000 0.752 279 L CB -0.257 41.816 42.059 0.023 0.000 0.906 279 L HN 0.216 nan 8.230 nan 0.000 0.436 280 I N -0.572 119.962 120.570 -0.060 0.000 2.394 280 I HA -0.202 3.969 4.170 0.001 0.000 0.251 280 I C 2.475 178.530 176.117 -0.105 0.000 1.136 280 I CA 1.091 62.340 61.300 -0.084 0.000 1.425 280 I CB -0.943 36.971 38.000 -0.142 0.000 1.079 280 I HN 0.380 nan 8.210 nan 0.000 0.425 281 G N 0.670 109.401 108.800 -0.114 0.000 2.459 281 G HA2 -0.238 3.723 3.960 0.001 0.000 0.217 281 G HA3 -0.238 3.723 3.960 0.001 0.000 0.217 281 G C 1.533 176.355 174.900 -0.131 0.000 1.183 281 G CA 0.578 45.560 45.100 -0.198 0.000 0.776 281 G HN 0.267 nan 8.290 nan 0.000 0.552 282 E N 0.908 121.142 120.200 0.057 0.000 2.118 282 E HA -0.106 4.245 4.350 0.001 0.000 0.195 282 E C 2.910 179.584 176.600 0.124 0.000 0.992 282 E CA 1.073 57.572 56.400 0.165 0.000 0.804 282 E CB -0.590 29.199 29.700 0.148 0.000 0.741 282 E HN 0.375 nan 8.360 nan 0.000 0.458 283 A N 0.959 123.819 122.820 0.067 0.000 1.877 283 A HA -0.138 4.182 4.320 0.001 0.000 0.216 283 A C 2.651 180.288 177.584 0.089 0.000 1.186 283 A CA 1.531 53.612 52.037 0.074 0.000 0.620 283 A CB -0.747 18.302 19.000 0.081 0.000 0.822 283 A HN 0.135 nan 8.150 nan 0.000 0.443 284 V N -0.917 119.029 119.914 0.052 0.000 2.255 284 V HA -0.255 3.866 4.120 0.001 0.000 0.247 284 V C 2.351 178.483 176.094 0.064 0.000 1.051 284 V CA 2.174 64.501 62.300 0.044 0.000 1.018 284 V CB -1.054 30.660 31.823 -0.182 0.000 0.641 284 V HN 0.532 nan 8.190 nan 0.000 0.445 285 F N 0.877 120.851 119.950 0.041 0.000 2.202 285 F HA -0.160 4.368 4.527 0.001 0.000 0.301 285 F C 2.403 178.212 175.800 0.016 0.000 1.082 285 F CA 1.003 59.018 58.000 0.025 0.000 1.313 285 F CB -1.326 37.688 39.000 0.025 0.000 1.024 285 F HN 0.124 nan 8.300 nan 0.000 0.495 286 A N -0.086 122.854 122.820 0.199 0.000 1.969 286 A HA -0.158 4.163 4.320 0.001 0.000 0.218 286 A C 2.415 180.031 177.584 0.054 0.000 1.169 286 A CA 1.182 53.280 52.037 0.102 0.000 0.635 286 A CB -0.505 18.537 19.000 0.069 0.000 0.810 286 A HN 0.284 nan 8.150 nan 0.000 0.445 287 R N -0.862 119.662 120.500 0.039 0.000 2.066 287 R HA -0.131 4.210 4.340 0.001 0.000 0.232 287 R C 2.253 178.572 176.300 0.031 0.000 1.131 287 R CA 1.561 57.656 56.100 -0.007 0.000 0.955 287 R CB -0.847 29.423 30.300 -0.049 0.000 0.851 287 R HN 0.596 nan 8.270 nan 0.000 0.432 288 C N 1.094 120.448 119.300 0.090 0.000 2.401 288 C HA -0.115 4.346 4.460 0.001 0.000 0.276 288 C C 2.686 177.712 174.990 0.059 0.000 1.233 288 C CA 0.496 59.572 59.018 0.097 0.000 1.753 288 C CB -1.023 26.830 27.740 0.187 0.000 2.029 288 C HN 0.479 nan 8.230 nan 0.000 0.478 289 L N 1.504 122.762 121.223 0.058 0.000 2.017 289 L HA -0.151 4.189 4.340 0.001 0.000 0.208 289 L C 2.770 179.647 176.870 0.012 0.000 1.073 289 L CA 2.346 57.202 54.840 0.026 0.000 0.745 289 L CB -0.556 41.521 42.059 0.029 0.000 0.894 289 L HN 0.540 nan 8.230 nan 0.000 0.432 290 S N -1.869 113.835 115.700 0.007 0.000 2.423 290 S HA -0.147 4.324 4.470 0.001 0.000 0.231 290 S C 1.937 176.531 174.600 -0.010 0.000 1.014 290 S CA 1.243 59.438 58.200 -0.009 0.000 0.965 290 S CB -0.342 62.843 63.200 -0.024 0.000 0.785 290 S HN 0.393 nan 8.310 nan 0.000 0.495 291 S N 1.654 117.351 115.700 -0.004 0.000 2.419 291 S HA 0.107 4.577 4.470 0.001 0.000 0.235 291 S C 0.683 175.281 174.600 -0.003 0.000 1.019 291 S CA 0.617 58.814 58.200 -0.005 0.000 0.982 291 S CB -0.420 62.781 63.200 0.003 0.000 0.789 291 S HN 0.346 nan 8.310 nan 0.000 0.490 292 L N 2.422 123.645 121.223 -0.000 0.000 2.821 292 L HA 0.230 4.571 4.340 0.001 0.000 0.239 292 L C 1.609 178.477 176.870 -0.003 0.000 1.391 292 L CA 0.288 55.127 54.840 -0.002 0.000 1.231 292 L CB -1.054 41.004 42.059 -0.002 0.000 1.598 292 L HN 0.065 nan 8.230 nan 0.000 0.428 293 K N 0.689 121.086 120.400 -0.005 0.000 2.009 293 K HA -0.171 4.150 4.320 0.001 0.000 0.210 293 K C 1.082 177.679 176.600 -0.004 0.000 1.049 293 K CA 1.597 57.881 56.287 -0.006 0.000 0.929 293 K CB 0.272 32.767 32.500 -0.009 0.000 0.714 293 K HN 0.442 nan 8.250 nan 0.000 0.440 294 D N 0.281 120.678 120.400 -0.004 0.000 2.178 294 D HA -0.149 4.492 4.640 0.001 0.000 0.202 294 D C 1.860 178.158 176.300 -0.002 0.000 0.974 294 D CA 0.809 54.807 54.000 -0.003 0.000 0.841 294 D CB 0.078 40.876 40.800 -0.003 0.000 0.953 294 D HN 0.424 nan 8.370 nan 0.000 0.478 295 E N 0.794 120.992 120.200 -0.003 0.000 2.077 295 E HA -0.130 4.221 4.350 0.001 0.000 0.193 295 E C 2.140 178.739 176.600 -0.002 0.000 0.989 295 E CA 0.649 57.047 56.400 -0.003 0.000 0.800 295 E CB 0.229 29.927 29.700 -0.004 0.000 0.746 295 E HN 0.145 nan 8.360 nan 0.000 0.452 296 R N 0.110 120.610 120.500 -0.001 0.000 2.092 296 R HA -0.090 4.251 4.340 0.001 0.000 0.231 296 R C 2.313 178.615 176.300 0.003 0.000 1.119 296 R CA 0.824 56.924 56.100 0.001 0.000 0.970 296 R CB -0.145 30.157 30.300 0.003 0.000 0.864 296 R HN 0.236 nan 8.270 nan 0.000 0.440 297 I N 1.403 121.974 120.570 0.002 0.000 2.163 297 I HA -0.285 3.886 4.170 0.001 0.000 0.243 297 I C 2.343 178.461 176.117 0.002 0.000 1.085 297 I CA 1.605 62.906 61.300 0.002 0.000 1.347 297 I CB -1.170 36.830 38.000 0.001 0.000 1.044 297 I HN 0.230 nan 8.210 nan 0.000 0.408 298 Q N 0.506 120.306 119.800 0.000 0.000 2.119 298 Q HA -0.057 4.284 4.340 0.001 0.000 0.201 298 Q C 2.390 178.390 176.000 -0.000 0.000 0.972 298 Q CA 1.668 57.471 55.803 -0.000 0.000 0.847 298 Q CB -0.438 28.299 28.738 -0.002 0.000 0.903 298 Q HN 0.551 nan 8.270 nan 0.000 0.433 299 A N 1.545 124.365 122.820 -0.000 0.000 1.969 299 A HA -0.149 4.171 4.320 0.001 0.000 0.218 299 A C 2.393 179.978 177.584 0.002 0.000 1.169 299 A CA 1.754 53.791 52.037 -0.000 0.000 0.635 299 A CB -0.490 18.510 19.000 -0.001 0.000 0.810 299 A HN 0.472 nan 8.150 nan 0.000 0.445 300 S N 0.098 115.801 115.700 0.004 0.000 2.423 300 S HA -0.144 4.326 4.470 0.001 0.000 0.231 300 S C 1.721 176.324 174.600 0.005 0.000 1.014 300 S CA 1.363 59.567 58.200 0.007 0.000 0.965 300 S CB -0.354 62.852 63.200 0.009 0.000 0.785 300 S HN 0.612 nan 8.310 nan 0.000 0.495 301 K N 1.570 121.972 120.400 0.003 0.000 2.283 301 K HA -0.032 4.289 4.320 0.001 0.000 0.202 301 K C 2.017 178.618 176.600 0.001 0.000 1.048 301 K CA 1.402 57.691 56.287 0.002 0.000 0.948 301 K CB -0.072 32.429 32.500 0.002 0.000 0.742 301 K HN 0.757 nan 8.250 nan 0.000 0.458 302 K N -0.644 119.756 120.400 0.001 0.000 2.529 302 K HA 0.178 4.498 4.320 0.001 0.000 0.215 302 K C 0.127 176.726 176.600 -0.001 0.000 1.286 302 K CA -0.139 56.148 56.287 -0.000 0.000 0.997 302 K CB 0.412 32.911 32.500 -0.001 0.000 1.063 302 K HN -0.097 nan 8.250 nan 0.000 0.590 303 L N 3.191 124.414 121.223 -0.000 0.000 2.276 303 L HA 0.351 4.692 4.340 0.001 0.000 0.286 303 L C -0.200 176.671 176.870 0.001 0.000 1.061 303 L CA -0.949 53.891 54.840 -0.001 0.000 0.807 303 L CB 0.970 43.028 42.059 -0.001 0.000 1.177 303 L HN -0.012 nan 8.230 nan 0.000 0.429 304 K N 2.207 122.607 120.400 -0.001 0.000 2.144 304 K HA 0.478 4.799 4.320 0.001 0.000 0.270 304 K C 0.289 176.889 176.600 -0.000 0.000 1.005 304 K CA -0.295 55.992 56.287 -0.000 0.000 0.932 304 K CB 1.762 34.261 32.500 -0.001 0.000 1.021 304 K HN 0.724 nan 8.250 nan 0.000 0.462 305 G N 1.775 110.574 108.800 -0.001 0.000 2.568 305 G HA2 0.460 4.421 3.960 0.001 0.000 0.293 305 G HA3 0.460 4.421 3.960 0.001 0.000 0.293 305 G C -1.910 172.988 174.900 -0.003 0.000 1.347 305 G CA -0.803 44.296 45.100 -0.002 0.000 1.039 305 G HN 0.441 nan 8.290 nan 0.000 0.523 306 P HA 0.101 nan 4.420 nan 0.000 0.271 306 P C -0.406 176.892 177.300 -0.004 0.000 1.244 306 P CA -0.350 62.748 63.100 -0.004 0.000 0.793 306 P CB 0.685 32.383 31.700 -0.004 0.000 0.984 307 Q N 0.793 120.591 119.800 -0.004 0.000 2.364 307 Q HA 0.001 4.342 4.340 0.001 0.000 0.267 307 Q C 0.101 176.098 176.000 -0.005 0.000 0.999 307 Q CA -0.238 55.562 55.803 -0.004 0.000 0.886 307 Q CB 0.217 28.952 28.738 -0.005 0.000 1.243 307 Q HN 0.271 nan 8.270 nan 0.000 0.415 308 N N 4.700 123.397 118.700 -0.005 0.000 2.415 308 N HA 0.122 4.863 4.740 0.001 0.000 0.250 308 N C -1.202 174.304 175.510 -0.005 0.000 1.127 308 N CA -0.124 52.923 53.050 -0.005 0.000 0.945 308 N CB 0.202 38.687 38.487 -0.003 0.000 1.196 308 N HN 0.437 nan 8.380 nan 0.000 0.499 309 I N 4.786 125.353 120.570 -0.005 0.000 2.312 309 I HA 0.347 4.517 4.170 0.001 0.000 0.290 309 I C -1.697 174.419 176.117 -0.002 0.000 1.008 309 I CA -2.382 58.912 61.300 -0.009 0.000 1.226 309 I CB 0.369 38.361 38.000 -0.013 0.000 1.371 309 I HN 0.269 nan 8.210 nan 0.000 0.468 310 P HA 0.034 nan 4.420 nan 0.000 0.267 310 P C -0.441 176.873 177.300 0.023 0.000 1.200 310 P CA -0.141 62.968 63.100 0.014 0.000 0.772 310 P CB 0.362 32.062 31.700 0.000 0.000 0.855 311 F N 3.280 123.178 119.950 -0.086 0.000 2.467 311 F HA 0.191 4.719 4.527 0.001 0.000 0.362 311 F C 0.436 176.182 175.800 -0.091 0.000 1.090 311 F CA -0.320 57.607 58.000 -0.122 0.000 1.202 311 F CB 0.435 39.333 39.000 -0.169 0.000 1.113 311 F HN 0.242 nan 8.300 nan 0.000 0.541 312 E N 5.301 124.979 120.200 -0.871 0.000 2.224 312 E HA 0.721 5.072 4.350 0.001 0.000 0.265 312 E C -0.418 175.542 176.600 -1.068 0.000 0.878 312 E CA -0.821 55.177 56.400 -0.671 0.000 0.759 312 E CB 1.274 30.771 29.700 -0.340 0.000 1.164 312 E HN 0.930 nan 8.360 nan 0.000 0.414 313 G N 1.845 110.188 108.800 -0.761 0.000 2.359 313 G HA2 0.133 4.094 3.960 0.001 0.000 0.293 313 G HA3 0.133 4.094 3.960 0.001 0.000 0.293 313 G C -1.851 173.004 174.900 -0.075 0.000 1.300 313 G CA -0.695 44.115 45.100 -0.483 0.000 0.888 313 G HN 0.539 nan 8.290 nan 0.000 0.541 314 D N -0.054 120.422 120.400 0.127 0.000 2.280 314 D HA 0.402 5.043 4.640 0.001 0.000 0.243 314 D C 1.411 177.921 176.300 0.350 0.000 1.129 314 D CA -0.464 53.652 54.000 0.193 0.000 0.848 314 D CB 1.461 42.341 40.800 0.132 0.000 1.107 314 D HN 0.413 nan 8.370 nan 0.000 0.471 315 K N 2.619 123.209 120.400 0.318 0.000 2.063 315 K HA -0.176 4.145 4.320 0.001 0.000 0.208 315 K C 1.507 178.231 176.600 0.206 0.000 1.048 315 K CA 1.181 57.632 56.287 0.272 0.000 0.928 315 K CB 0.172 32.776 32.500 0.172 0.000 0.713 315 K HN 0.245 nan 8.250 nan 0.000 0.442 316 K N 0.661 121.156 120.400 0.158 0.000 2.063 316 K HA -0.070 4.251 4.320 0.001 0.000 0.208 316 K C 2.216 178.897 176.600 0.135 0.000 1.048 316 K CA 1.461 57.821 56.287 0.122 0.000 0.928 316 K CB -0.332 32.222 32.500 0.091 0.000 0.713 316 K HN -0.033 nan 8.250 nan 0.000 0.442 317 S N 0.132 115.931 115.700 0.164 0.000 2.356 317 S HA -0.110 4.361 4.470 0.001 0.000 0.223 317 S C 1.672 176.386 174.600 0.190 0.000 1.032 317 S CA 1.110 59.407 58.200 0.162 0.000 1.005 317 S CB -0.393 62.917 63.200 0.185 0.000 0.867 317 S HN 0.266 nan 8.310 nan 0.000 0.449 318 F N 1.788 121.809 119.950 0.118 0.000 2.216 318 F HA -0.018 4.509 4.527 0.001 0.000 0.300 318 F C 1.861 177.685 175.800 0.040 0.000 1.085 318 F CA 0.520 58.560 58.000 0.068 0.000 1.326 318 F CB -0.452 38.519 39.000 -0.047 0.000 1.027 318 F HN 0.103 nan 8.300 nan 0.000 0.497 319 L N 0.443 121.711 121.223 0.074 0.000 2.042 319 L HA -0.206 4.135 4.340 0.001 0.000 0.210 319 L C 2.378 179.285 176.870 0.061 0.000 1.076 319 L CA 2.107 57.001 54.840 0.090 0.000 0.749 319 L CB -0.816 41.327 42.059 0.140 0.000 0.893 319 L HN 0.139 nan 8.230 nan 0.000 0.432 320 E N -0.401 119.807 120.200 0.012 0.000 2.106 320 E HA -0.210 4.141 4.350 0.001 0.000 0.192 320 E C 1.806 178.290 176.600 -0.192 0.000 0.984 320 E CA 1.528 57.886 56.400 -0.070 0.000 0.806 320 E CB -0.255 29.433 29.700 -0.021 0.000 0.750 320 E HN 0.495 nan 8.360 nan 0.000 0.458 321 D N 0.109 120.381 120.400 -0.214 0.000 2.123 321 D HA -0.153 4.488 4.640 0.001 0.000 0.196 321 D C 2.058 178.121 176.300 -0.396 0.000 0.992 321 D CA 1.199 55.026 54.000 -0.288 0.000 0.833 321 D CB -0.223 40.377 40.800 -0.334 0.000 0.954 321 D HN 0.326 nan 8.370 nan 0.000 0.455 322 I N 0.516 120.802 120.570 -0.472 0.000 2.286 322 I HA -0.225 3.946 4.170 0.001 0.000 0.248 322 I C 2.661 178.510 176.117 -0.447 0.000 1.115 322 I CA 0.739 61.840 61.300 -0.331 0.000 1.392 322 I CB -0.165 37.761 38.000 -0.123 0.000 1.065 322 I HN -0.059 nan 8.210 nan 0.000 0.418 323 R N 1.312 121.410 120.500 -0.670 0.000 2.083 323 R HA -0.199 4.142 4.340 0.001 0.000 0.237 323 R C 2.280 178.185 176.300 -0.657 0.000 1.137 323 R CA 1.712 57.147 56.100 -1.108 0.000 0.951 323 R CB -0.044 29.553 30.300 -1.170 0.000 0.851 323 R HN 0.285 nan 8.270 nan 0.000 0.434 324 K N -0.516 119.608 120.400 -0.460 0.000 2.103 324 K HA -0.033 4.288 4.320 0.001 0.000 0.204 324 K C 2.008 178.323 176.600 -0.476 0.000 1.052 324 K CA 1.112 57.197 56.287 -0.337 0.000 0.945 324 K CB -0.041 32.316 32.500 -0.239 0.000 0.722 324 K HN 0.179 nan 8.250 nan 0.000 0.443 325 A N 1.462 123.968 122.820 -0.523 0.000 1.902 325 A HA -0.157 4.164 4.320 0.001 0.000 0.217 325 A C 2.070 179.079 177.584 -0.957 0.000 1.181 325 A CA 1.130 52.706 52.037 -0.768 0.000 0.623 325 A CB -0.572 18.059 19.000 -0.615 0.000 0.818 325 A HN 0.282 nan 8.150 nan 0.000 0.443 326 L N -1.945 118.890 121.223 -0.647 0.000 2.017 326 L HA -0.174 4.167 4.340 0.001 0.000 0.208 326 L C 2.536 179.220 176.870 -0.310 0.000 1.073 326 L CA 2.054 56.689 54.840 -0.343 0.000 0.745 326 L CB -0.445 41.516 42.059 -0.163 0.000 0.894 326 L HN 0.550 nan 8.230 nan 0.000 0.432 327 Y N 0.693 120.689 120.300 -0.508 0.000 2.097 327 Y HA -0.301 4.250 4.550 0.001 0.000 0.282 327 Y C 2.414 178.010 175.900 -0.507 0.000 1.152 327 Y CA 1.450 59.272 58.100 -0.462 0.000 1.136 327 Y CB -0.857 37.352 38.460 -0.419 0.000 0.975 327 Y HN 0.256 nan 8.280 nan 0.000 0.498 328 A N -0.915 121.387 122.820 -0.864 0.000 1.902 328 A HA -0.178 4.143 4.320 0.001 0.000 0.217 328 A C 2.484 179.507 177.584 -0.935 0.000 1.181 328 A CA 2.084 53.415 52.037 -1.177 0.000 0.623 328 A CB -1.140 16.711 19.000 -1.915 0.000 0.818 328 A HN 0.488 nan 8.150 nan 0.000 0.443 329 S N -0.650 114.588 115.700 -0.771 0.000 2.383 329 S HA -0.140 4.331 4.470 0.001 0.000 0.227 329 S C 1.966 176.526 174.600 -0.067 0.000 1.026 329 S CA 1.575 59.644 58.200 -0.218 0.000 0.981 329 S CB -0.195 62.979 63.200 -0.043 0.000 0.818 329 S HN 0.714 nan 8.310 nan 0.000 0.472 330 K N 1.266 121.581 120.400 -0.142 0.000 2.057 330 K HA 0.008 4.329 4.320 0.001 0.000 0.206 330 K C 1.930 178.565 176.600 0.058 0.000 1.050 330 K CA 1.092 57.355 56.287 -0.041 0.000 0.935 330 K CB -0.248 32.102 32.500 -0.249 0.000 0.715 330 K HN 0.284 nan 8.250 nan 0.000 0.439 331 I N 1.296 121.814 120.570 -0.086 0.000 2.163 331 I HA -0.303 3.868 4.170 0.001 0.000 0.243 331 I C 2.124 178.345 176.117 0.174 0.000 1.085 331 I CA 0.795 62.185 61.300 0.151 0.000 1.347 331 I CB -0.292 37.686 38.000 -0.036 0.000 1.044 331 I HN 0.207 nan 8.210 nan 0.000 0.408 332 I N 0.897 121.528 120.570 0.102 0.000 2.163 332 I HA -0.291 3.880 4.170 0.001 0.000 0.243 332 I C 2.855 179.044 176.117 0.120 0.000 1.085 332 I CA 2.193 63.601 61.300 0.180 0.000 1.347 332 I CB -1.424 36.745 38.000 0.281 0.000 1.044 332 I HN 0.353 nan 8.210 nan 0.000 0.408 333 S N -0.316 115.466 115.700 0.137 0.000 2.453 333 S HA -0.146 4.325 4.470 0.001 0.000 0.231 333 S C 2.113 176.749 174.600 0.060 0.000 1.005 333 S CA 0.506 58.731 58.200 0.042 0.000 0.949 333 S CB -0.679 62.534 63.200 0.021 0.000 0.774 333 S HN 0.371 nan 8.310 nan 0.000 0.510 334 Y N 2.092 122.490 120.300 0.164 0.000 2.220 334 Y HA 0.214 4.765 4.550 0.001 0.000 0.291 334 Y C 2.950 179.015 175.900 0.274 0.000 1.129 334 Y CA 0.564 58.850 58.100 0.310 0.000 1.161 334 Y CB -0.890 37.837 38.460 0.445 0.000 0.997 334 Y HN 0.397 nan 8.280 nan 0.000 0.522 335 A N -0.111 122.858 122.820 0.248 0.000 1.902 335 A HA -0.264 4.057 4.320 0.001 0.000 0.217 335 A C 2.087 179.733 177.584 0.103 0.000 1.181 335 A CA 1.880 53.996 52.037 0.132 0.000 0.623 335 A CB -0.691 18.350 19.000 0.070 0.000 0.818 335 A HN 0.532 nan 8.150 nan 0.000 0.443 336 Q N -0.829 118.960 119.800 -0.018 0.000 2.124 336 Q HA -0.101 4.240 4.340 0.001 0.000 0.202 336 Q C 2.221 178.214 176.000 -0.013 0.000 0.977 336 Q CA 1.190 56.920 55.803 -0.122 0.000 0.850 336 Q CB -0.414 28.149 28.738 -0.293 0.000 0.901 336 Q HN 0.695 nan 8.270 nan 0.000 0.429 337 G N -0.004 108.808 108.800 0.020 0.000 2.404 337 G HA2 -0.225 3.736 3.960 0.001 0.000 0.215 337 G HA3 -0.225 3.736 3.960 0.001 0.000 0.215 337 G C 0.993 175.915 174.900 0.038 0.000 1.174 337 G CA 0.399 45.497 45.100 -0.003 0.000 0.780 337 G HN 0.233 nan 8.290 nan 0.000 0.537 338 F N 1.360 121.374 119.950 0.107 0.000 2.407 338 F HA 0.070 4.598 4.527 0.001 0.000 0.299 338 F C 2.909 178.701 175.800 -0.013 0.000 1.097 338 F CA 1.326 59.368 58.000 0.070 0.000 1.422 338 F CB -0.059 39.014 39.000 0.121 0.000 1.067 338 F HN 0.175 nan 8.300 nan 0.000 0.539 339 M N -1.195 118.502 119.600 0.161 0.000 2.288 339 M HA -0.086 4.395 4.480 0.001 0.000 0.266 339 M C 2.050 178.403 176.300 0.088 0.000 1.072 339 M CA 1.544 56.904 55.300 0.099 0.000 1.132 339 M CB -0.715 31.952 32.600 0.111 0.000 1.386 339 M HN 0.222 nan 8.290 nan 0.000 0.432 340 L N 1.146 122.428 121.223 0.098 0.000 2.017 340 L HA -0.184 4.157 4.340 0.001 0.000 0.208 340 L C 2.401 179.375 176.870 0.173 0.000 1.073 340 L CA 1.642 56.569 54.840 0.144 0.000 0.745 340 L CB -0.506 41.646 42.059 0.156 0.000 0.894 340 L HN 0.380 nan 8.230 nan 0.000 0.432 341 L N 0.378 121.696 121.223 0.159 0.000 2.042 341 L HA -0.246 4.095 4.340 0.001 0.000 0.210 341 L C 2.849 179.826 176.870 0.179 0.000 1.076 341 L CA 1.808 56.766 54.840 0.197 0.000 0.749 341 L CB -0.896 41.222 42.059 0.098 0.000 0.893 341 L HN 0.279 nan 8.230 nan 0.000 0.432 342 R N -1.278 119.269 120.500 0.078 0.000 2.081 342 R HA -0.226 4.115 4.340 0.001 0.000 0.235 342 R C 2.299 178.619 176.300 0.034 0.000 1.131 342 R CA 1.549 57.691 56.100 0.070 0.000 0.960 342 R CB -0.095 30.173 30.300 -0.053 0.000 0.856 342 R HN 0.320 nan 8.270 nan 0.000 0.436 343 Q N 0.299 120.100 119.800 0.002 0.000 2.046 343 Q HA -0.033 4.308 4.340 0.001 0.000 0.200 343 Q C 1.831 177.689 176.000 -0.237 0.000 0.975 343 Q CA 2.141 57.904 55.803 -0.067 0.000 0.836 343 Q CB -0.337 28.403 28.738 0.004 0.000 0.896 343 Q HN 0.414 nan 8.270 nan 0.000 0.428 344 A N 0.496 123.149 122.820 -0.278 0.000 1.883 344 A HA -0.115 4.205 4.320 0.001 0.000 0.217 344 A C 2.317 179.555 177.584 -0.576 0.000 1.186 344 A CA 2.168 53.850 52.037 -0.591 0.000 0.624 344 A CB -1.339 17.140 19.000 -0.869 0.000 0.822 344 A HN 0.519 nan 8.150 nan 0.000 0.444 345 A N -0.826 121.850 122.820 -0.241 0.000 1.873 345 A HA -0.184 4.137 4.320 0.001 0.000 0.218 345 A C 2.326 179.777 177.584 -0.220 0.000 1.193 345 A CA 2.622 54.604 52.037 -0.092 0.000 0.629 345 A CB -1.518 17.566 19.000 0.139 0.000 0.826 345 A HN 0.471 nan 8.150 nan 0.000 0.447 346 T N -0.165 114.270 114.554 -0.198 0.000 2.788 346 T HA -0.111 4.240 4.350 0.001 0.000 0.268 346 T C 1.782 176.260 174.700 -0.370 0.000 1.044 346 T CA 1.464 63.441 62.100 -0.205 0.000 1.139 346 T CB -0.220 68.566 68.868 -0.138 0.000 0.867 346 T HN 0.477 nan 8.240 nan 0.000 0.454 347 E N 0.486 120.308 120.200 -0.630 0.000 2.107 347 E HA 0.018 4.368 4.350 0.001 0.000 0.191 347 E C 1.401 177.396 176.600 -1.007 0.000 0.982 347 E CA 0.967 56.803 56.400 -0.939 0.000 0.809 347 E CB -0.158 28.560 29.700 -1.637 0.000 0.756 347 E HN 0.581 nan 8.360 nan 0.000 0.459 348 F N -0.795 118.690 119.950 -0.775 0.000 2.678 348 F HA 0.339 4.867 4.527 0.001 0.000 0.305 348 F C 1.276 176.699 175.800 -0.628 0.000 1.090 348 F CA 0.356 57.855 58.000 -0.833 0.000 1.272 348 F CB 0.674 38.762 39.000 -1.520 0.000 1.060 348 F HN 0.010 nan 8.300 nan 0.000 0.576 349 G N -0.120 108.475 108.800 -0.341 0.000 2.248 349 G HA2 -0.247 3.714 3.960 0.001 0.000 0.263 349 G HA3 -0.247 3.714 3.960 0.001 0.000 0.263 349 G C -0.390 174.568 174.900 0.097 0.000 1.082 349 G CA -0.604 44.438 45.100 -0.095 0.000 0.863 349 G HN 0.126 nan 8.290 nan 0.000 0.495 350 W N 0.039 121.325 121.300 -0.024 0.000 2.449 350 W HA 0.665 5.325 4.660 -0.000 0.000 0.331 350 W C 0.455 176.929 176.519 -0.076 0.000 1.119 350 W CA -0.834 56.475 57.345 -0.059 0.000 1.240 350 W CB 1.124 30.519 29.460 -0.107 0.000 1.251 350 W HN 0.101 nan 8.180 nan 0.000 0.576 351 T N 4.310 118.943 114.554 0.132 0.000 2.853 351 T HA 0.361 4.711 4.350 0.001 0.000 0.317 351 T C -0.183 174.457 174.700 -0.100 0.000 1.059 351 T CA -0.530 61.578 62.100 0.013 0.000 0.954 351 T CB 0.323 69.194 68.868 0.006 0.000 0.994 351 T HN -0.110 nan 8.240 nan 0.000 0.479 352 L N 3.538 124.635 121.223 -0.211 0.000 2.357 352 L HA 0.503 4.843 4.340 0.001 0.000 0.273 352 L C 0.461 176.914 176.870 -0.695 0.000 1.080 352 L CA -0.542 54.017 54.840 -0.469 0.000 0.803 352 L CB 1.075 42.815 42.059 -0.532 0.000 1.174 352 L HN 0.499 nan 8.230 nan 0.000 0.443 353 N N 1.460 119.796 118.700 -0.607 0.000 2.558 353 N HA 0.106 4.847 4.740 0.001 0.000 0.242 353 N C 0.263 175.434 175.510 -0.564 0.000 0.979 353 N CA -0.203 52.549 53.050 -0.497 0.000 0.931 353 N CB 0.410 38.736 38.487 -0.269 0.000 1.122 353 N HN 0.361 nan 8.380 nan 0.000 0.508 354 Y N 1.777 121.876 120.300 -0.336 0.000 2.242 354 Y HA 0.089 4.640 4.550 0.002 0.000 0.291 354 Y C 2.299 177.962 175.900 -0.395 0.000 1.137 354 Y CA 1.382 59.178 58.100 -0.505 0.000 1.181 354 Y CB -0.494 37.186 38.460 -1.300 0.000 0.989 354 Y HN 0.613 nan 8.280 nan 0.000 0.527 355 G N -0.219 108.488 108.800 -0.154 0.000 2.450 355 G HA2 -0.207 3.754 3.960 0.001 0.000 0.220 355 G HA3 -0.207 3.754 3.960 0.001 0.000 0.220 355 G C 2.042 176.917 174.900 -0.041 0.000 1.130 355 G CA 0.955 46.066 45.100 0.019 0.000 0.760 355 G HN 0.528 nan 8.290 nan 0.000 0.557 356 G N 1.062 109.793 108.800 -0.116 0.000 2.421 356 G HA2 -0.157 3.804 3.960 0.001 0.000 0.216 356 G HA3 -0.157 3.804 3.960 0.001 0.000 0.216 356 G C 1.756 176.539 174.900 -0.196 0.000 1.171 356 G CA 0.794 45.811 45.100 -0.138 0.000 0.775 356 G HN 0.444 nan 8.290 nan 0.000 0.543 357 I N 1.360 121.760 120.570 -0.283 0.000 2.252 357 I HA -0.139 4.032 4.170 0.001 0.000 0.245 357 I C 3.300 179.110 176.117 -0.512 0.000 1.102 357 I CA 0.820 61.812 61.300 -0.513 0.000 1.385 357 I CB -0.240 37.400 38.000 -0.601 0.000 1.064 357 I HN 0.242 nan 8.210 nan 0.000 0.414 358 A N 0.963 123.709 122.820 -0.125 0.000 1.883 358 A HA -0.252 4.068 4.320 0.001 0.000 0.217 358 A C 2.304 179.950 177.584 0.104 0.000 1.186 358 A CA 1.811 53.916 52.037 0.114 0.000 0.624 358 A CB -0.899 18.190 19.000 0.148 0.000 0.822 358 A HN 0.401 nan 8.150 nan 0.000 0.444 359 L N -0.787 120.452 121.223 0.026 0.000 2.017 359 L HA -0.147 4.194 4.340 0.001 0.000 0.208 359 L C 2.599 179.497 176.870 0.047 0.000 1.073 359 L CA 2.199 57.064 54.840 0.043 0.000 0.745 359 L CB -0.335 41.732 42.059 0.014 0.000 0.894 359 L HN 0.444 nan 8.230 nan 0.000 0.432 360 M N -2.012 117.566 119.600 -0.037 0.000 2.267 360 M HA -0.248 4.233 4.480 0.001 0.000 0.263 360 M C 1.233 177.644 176.300 0.185 0.000 1.063 360 M CA 1.441 56.738 55.300 -0.006 0.000 1.090 360 M CB -0.369 32.148 32.600 -0.138 0.000 1.392 360 M HN 0.383 nan 8.290 nan 0.000 0.422 361 W N -0.710 120.643 121.300 0.089 0.000 3.290 361 W HA 0.139 4.800 4.660 0.002 0.000 0.287 361 W C 2.054 178.665 176.519 0.152 0.000 1.288 361 W CA -0.007 57.414 57.345 0.126 0.000 1.725 361 W CB -0.798 28.810 29.460 0.246 0.000 1.103 361 W HN 0.191 nan 8.180 nan 0.000 0.670 362 R N 0.913 121.601 120.500 0.313 0.000 2.148 362 R HA 0.120 4.461 4.340 0.001 0.000 0.223 362 R C 0.967 177.369 176.300 0.170 0.000 1.088 362 R CA 1.308 57.545 56.100 0.228 0.000 0.985 362 R CB -0.402 29.995 30.300 0.161 0.000 0.880 362 R HN 0.005 nan 8.270 nan 0.000 0.451 363 G N -3.926 104.958 108.800 0.140 0.000 2.708 363 G HA2 0.466 4.427 3.960 0.001 0.000 0.289 363 G HA3 0.466 4.427 3.960 0.001 0.000 0.289 363 G C 0.141 175.075 174.900 0.057 0.000 1.416 363 G CA -0.403 44.748 45.100 0.085 0.000 0.829 363 G HN 0.288 nan 8.290 nan 0.000 0.480 364 G N -1.218 107.583 108.800 0.003 0.000 4.039 364 G HA2 -0.213 3.748 3.960 0.001 0.000 0.220 364 G HA3 -0.213 3.748 3.960 0.001 0.000 0.220 364 G C 1.414 176.276 174.900 -0.063 0.000 1.391 364 G CA 1.132 46.216 45.100 -0.027 0.000 0.920 364 G HN 2.326 nan 8.290 nan 0.000 0.599 365 C N 0.990 120.272 119.300 -0.031 0.000 2.649 365 C HA 0.738 5.199 4.460 0.001 0.000 0.377 365 C C 2.152 177.174 174.990 0.053 0.000 1.321 365 C CA -0.041 58.947 59.018 -0.050 0.000 2.368 365 C CB 0.101 27.725 27.740 -0.194 0.000 2.597 365 C HN 0.559 nan 8.230 nan 0.000 0.678 366 I N 1.858 122.536 120.570 0.180 0.000 2.394 366 I HA -0.127 4.043 4.170 0.001 0.000 0.251 366 I C 2.193 178.523 176.117 0.356 0.000 1.136 366 I CA 1.563 63.032 61.300 0.281 0.000 1.425 366 I CB -0.424 37.743 38.000 0.278 0.000 1.079 366 I HN 0.799 nan 8.210 nan 0.000 0.425 367 I N 0.124 120.884 120.570 0.317 0.000 3.646 367 I HA 0.042 4.213 4.170 0.001 0.000 0.301 367 I C 1.016 177.326 176.117 0.322 0.000 1.276 367 I CA -0.325 61.142 61.300 0.278 0.000 1.254 367 I CB -0.830 37.287 38.000 0.194 0.000 1.020 367 I HN 0.118 nan 8.210 nan 0.000 0.473 368 R N 1.639 122.311 120.500 0.287 0.000 2.583 368 R HA 0.302 4.642 4.340 0.001 0.000 0.274 368 R C -0.172 176.291 176.300 0.270 0.000 0.998 368 R CA 0.229 56.485 56.100 0.260 0.000 1.081 368 R CB 0.294 30.691 30.300 0.162 0.000 0.940 368 R HN 0.322 nan 8.270 nan 0.000 0.413 369 S N 1.415 117.271 115.700 0.261 0.000 2.578 369 S HA 0.130 4.601 4.470 0.001 0.000 0.272 369 S C 0.573 175.307 174.600 0.224 0.000 1.145 369 S CA -0.675 57.673 58.200 0.246 0.000 0.835 369 S CB 1.615 64.985 63.200 0.283 0.000 1.104 369 S HN 0.372 nan 8.310 nan 0.000 0.458 370 V N 3.037 123.064 119.914 0.188 0.000 2.490 370 V HA -0.046 4.074 4.120 0.001 0.000 0.250 370 V C 1.994 178.196 176.094 0.180 0.000 1.061 370 V CA 2.358 64.745 62.300 0.145 0.000 1.064 370 V CB -1.001 30.887 31.823 0.108 0.000 0.670 370 V HN 0.819 nan 8.190 nan 0.000 0.461 371 F N 0.373 120.373 119.950 0.083 0.000 2.120 371 F HA -0.209 4.318 4.527 0.002 0.000 0.300 371 F C 2.082 177.960 175.800 0.130 0.000 1.095 371 F CA 1.557 59.619 58.000 0.104 0.000 1.249 371 F CB -0.234 38.791 39.000 0.040 0.000 0.995 371 F HN 0.034 nan 8.300 nan 0.000 0.480 372 L N 0.160 121.496 121.223 0.188 0.000 2.191 372 L HA -0.118 4.223 4.340 0.001 0.000 0.212 372 L C 2.687 179.609 176.870 0.087 0.000 1.103 372 L CA 1.717 56.663 54.840 0.176 0.000 0.769 372 L CB -2.381 39.888 42.059 0.350 0.000 0.908 372 L HN 0.354 nan 8.230 nan 0.000 0.438 373 G N -0.625 108.210 108.800 0.058 0.000 2.402 373 G HA2 -0.215 3.746 3.960 0.001 0.000 0.216 373 G HA3 -0.215 3.746 3.960 0.001 0.000 0.216 373 G C 1.744 176.606 174.900 -0.063 0.000 1.162 373 G CA 0.153 45.260 45.100 0.011 0.000 0.777 373 G HN 0.235 nan 8.290 nan 0.000 0.539 374 K N 0.294 120.613 120.400 -0.135 0.000 2.097 374 K HA 0.087 4.408 4.320 0.001 0.000 0.205 374 K C 2.423 178.988 176.600 -0.058 0.000 1.050 374 K CA 0.497 56.623 56.287 -0.269 0.000 0.938 374 K CB -0.322 31.903 32.500 -0.459 0.000 0.718 374 K HN 0.383 nan 8.250 nan 0.000 0.442 375 I N 1.125 121.684 120.570 -0.019 0.000 2.252 375 I HA -0.265 3.906 4.170 0.001 0.000 0.245 375 I C 2.661 178.814 176.117 0.060 0.000 1.102 375 I CA 1.102 62.392 61.300 -0.017 0.000 1.385 375 I CB -0.261 37.644 38.000 -0.159 0.000 1.064 375 I HN 0.191 nan 8.210 nan 0.000 0.414 376 K N 1.438 121.879 120.400 0.069 0.000 2.032 376 K HA -0.250 4.071 4.320 0.001 0.000 0.209 376 K C 1.400 178.048 176.600 0.080 0.000 1.048 376 K CA 2.442 58.790 56.287 0.101 0.000 0.927 376 K CB -0.152 32.386 32.500 0.064 0.000 0.712 376 K HN 0.478 nan 8.250 nan 0.000 0.441 377 D N -0.516 119.889 120.400 0.009 0.000 2.355 377 D HA -0.012 4.628 4.640 0.001 0.000 0.218 377 D C 1.464 177.755 176.300 -0.014 0.000 1.004 377 D CA 0.651 54.646 54.000 -0.008 0.000 0.880 377 D CB 0.148 40.912 40.800 -0.059 0.000 0.911 377 D HN 0.237 nan 8.370 nan 0.000 0.528 378 A N 0.421 123.228 122.820 -0.022 0.000 1.873 378 A HA -0.039 4.282 4.320 0.001 0.000 0.215 378 A C 1.663 179.163 177.584 -0.140 0.000 1.186 378 A CA 0.750 52.739 52.037 -0.079 0.000 0.616 378 A CB -0.948 18.007 19.000 -0.075 0.000 0.823 378 A HN 0.235 nan 8.150 nan 0.000 0.442 379 F N 0.573 120.525 119.950 0.003 0.000 2.407 379 F HA -0.042 4.485 4.527 0.001 0.000 0.299 379 F C 1.886 177.705 175.800 0.030 0.000 1.097 379 F CA 0.973 58.987 58.000 0.023 0.000 1.422 379 F CB -0.170 38.847 39.000 0.029 0.000 1.067 379 F HN 0.201 nan 8.300 nan 0.000 0.539 380 D N 0.048 120.550 120.400 0.171 0.000 2.084 380 D HA -0.103 4.538 4.640 0.001 0.000 0.196 380 D C 2.316 178.661 176.300 0.074 0.000 0.985 380 D CA 1.097 55.159 54.000 0.102 0.000 0.826 380 D CB -0.351 40.485 40.800 0.059 0.000 0.978 380 D HN 0.190 nan 8.370 nan 0.000 0.456 381 R N -0.030 120.497 120.500 0.046 0.000 2.152 381 R HA -0.065 4.276 4.340 0.001 0.000 0.232 381 R C 0.382 176.707 176.300 0.041 0.000 1.117 381 R CA 0.750 56.868 56.100 0.029 0.000 0.981 381 R CB -0.041 30.263 30.300 0.007 0.000 0.870 381 R HN 0.020 nan 8.270 nan 0.000 0.451 382 N N -0.801 117.934 118.700 0.058 0.000 2.701 382 N HA 0.089 4.829 4.740 0.001 0.000 0.258 382 N C -2.383 173.225 175.510 0.164 0.000 1.262 382 N CA -1.738 51.358 53.050 0.076 0.000 0.780 382 N CB 1.519 40.026 38.487 0.033 0.000 1.380 382 N HN -0.224 nan 8.380 nan 0.000 0.548 383 P HA 0.085 nan 4.420 nan 0.000 0.230 383 P C 0.756 178.260 177.300 0.339 0.000 1.158 383 P CA 0.625 63.904 63.100 0.299 0.000 0.769 383 P CB 0.250 32.054 31.700 0.174 0.000 0.807 384 G N -0.128 108.816 108.800 0.240 0.000 3.502 384 G HA2 0.186 4.147 3.960 0.001 0.000 0.267 384 G HA3 0.186 4.147 3.960 0.001 0.000 0.267 384 G C 0.093 175.107 174.900 0.190 0.000 1.090 384 G CA -0.208 45.020 45.100 0.214 0.000 0.795 384 G HN 0.171 nan 8.290 nan 0.000 0.535 385 L N 0.813 122.156 121.223 0.201 0.000 2.584 385 L HA 0.162 4.503 4.340 0.001 0.000 0.272 385 L C 1.493 178.439 176.870 0.127 0.000 1.195 385 L CA 0.289 55.181 54.840 0.086 0.000 0.920 385 L CB 0.917 42.902 42.059 -0.123 0.000 1.173 385 L HN 0.171 nan 8.230 nan 0.000 0.489 386 Q N 2.664 122.523 119.800 0.097 0.000 2.172 386 Q HA 0.111 4.451 4.340 0.001 0.000 0.200 386 Q C 0.160 176.226 176.000 0.111 0.000 0.964 386 Q CA 1.126 56.995 55.803 0.110 0.000 0.855 386 Q CB -0.018 28.791 28.738 0.117 0.000 0.918 386 Q HN 0.683 nan 8.270 nan 0.000 0.444 387 N N -0.694 118.058 118.700 0.087 0.000 2.371 387 N HA 0.050 4.791 4.740 0.001 0.000 0.280 387 N C -0.434 175.060 175.510 -0.026 0.000 1.084 387 N CA -0.254 52.838 53.050 0.071 0.000 0.892 387 N CB 1.539 40.125 38.487 0.165 0.000 1.653 387 N HN 0.018 nan 8.380 nan 0.000 0.480 388 L N 3.728 124.879 121.223 -0.119 0.000 2.127 388 L HA 0.037 4.378 4.340 0.001 0.000 0.211 388 L C 1.974 178.776 176.870 -0.114 0.000 1.089 388 L CA 1.596 56.258 54.840 -0.296 0.000 0.757 388 L CB -0.267 41.524 42.059 -0.446 0.000 0.899 388 L HN 0.675 nan 8.230 nan 0.000 0.434 389 L N -1.729 119.498 121.223 0.006 0.000 2.275 389 L HA -0.188 4.152 4.340 0.001 0.000 0.215 389 L C 1.859 178.835 176.870 0.178 0.000 1.119 389 L CA 0.281 55.205 54.840 0.139 0.000 0.790 389 L CB -0.397 41.775 42.059 0.187 0.000 0.919 389 L HN 0.264 nan 8.230 nan 0.000 0.443 390 L N -0.808 120.499 121.223 0.140 0.000 2.554 390 L HA 0.052 4.392 4.340 0.001 0.000 0.226 390 L C 0.995 177.921 176.870 0.093 0.000 1.137 390 L CA 0.827 55.738 54.840 0.119 0.000 0.863 390 L CB -0.716 41.405 42.059 0.102 0.000 0.985 390 L HN 0.150 nan 8.230 nan 0.000 0.451 391 D N -0.465 120.005 120.400 0.117 0.000 2.308 391 D HA -0.060 4.581 4.640 0.001 0.000 0.251 391 D C 0.316 176.701 176.300 0.142 0.000 1.127 391 D CA -0.190 53.886 54.000 0.127 0.000 0.876 391 D CB 1.443 42.357 40.800 0.189 0.000 1.176 391 D HN 0.001 nan 8.370 nan 0.000 0.446 392 D N 3.040 123.485 120.400 0.074 0.000 2.190 392 D HA -0.194 4.446 4.640 0.001 0.000 0.200 392 D C 1.415 177.704 176.300 -0.019 0.000 0.992 392 D CA 0.728 54.749 54.000 0.034 0.000 0.854 392 D CB -0.127 40.689 40.800 0.027 0.000 0.936 392 D HN 0.494 nan 8.370 nan 0.000 0.462 393 F N 0.292 120.128 119.950 -0.190 0.000 2.084 393 F HA -0.162 4.366 4.527 0.001 0.000 0.296 393 F C 1.956 177.502 175.800 -0.424 0.000 1.111 393 F CA 1.267 59.039 58.000 -0.381 0.000 1.224 393 F CB -0.521 38.090 39.000 -0.649 0.000 0.991 393 F HN -0.154 nan 8.300 nan 0.000 0.471 394 F N 0.960 120.837 119.950 -0.122 0.000 2.146 394 F HA -0.098 4.430 4.527 0.001 0.000 0.298 394 F C 2.418 178.112 175.800 -0.177 0.000 1.096 394 F CA 1.541 59.433 58.000 -0.181 0.000 1.275 394 F CB -1.219 37.755 39.000 -0.044 0.000 1.008 394 F HN -0.036 nan 8.300 nan 0.000 0.480 395 K N 0.637 121.084 120.400 0.080 0.000 2.063 395 K HA -0.151 4.170 4.320 0.001 0.000 0.208 395 K C 1.806 178.378 176.600 -0.047 0.000 1.048 395 K CA 2.244 58.566 56.287 0.059 0.000 0.928 395 K CB -0.985 31.564 32.500 0.082 0.000 0.713 395 K HN 0.092 nan 8.250 nan 0.000 0.442 396 S N 0.238 115.848 115.700 -0.151 0.000 2.371 396 S HA 0.063 4.534 4.470 0.001 0.000 0.224 396 S C 2.023 176.465 174.600 -0.263 0.000 1.029 396 S CA 0.820 58.906 58.200 -0.190 0.000 0.978 396 S CB -0.466 62.604 63.200 -0.217 0.000 0.833 396 S HN 0.564 nan 8.310 nan 0.000 0.466 397 A N 1.363 123.923 122.820 -0.433 0.000 1.858 397 A HA -0.046 4.275 4.320 0.001 0.000 0.216 397 A C 2.336 179.716 177.584 -0.339 0.000 1.190 397 A CA 1.574 53.355 52.037 -0.427 0.000 0.617 397 A CB -1.015 17.612 19.000 -0.621 0.000 0.827 397 A HN 0.324 nan 8.150 nan 0.000 0.443 398 V N 0.237 119.963 119.914 -0.313 0.000 2.295 398 V HA -0.284 3.836 4.120 0.001 0.000 0.246 398 V C 2.554 178.532 176.094 -0.193 0.000 1.049 398 V CA 2.314 64.417 62.300 -0.328 0.000 1.024 398 V CB -0.802 30.849 31.823 -0.287 0.000 0.648 398 V HN 0.761 nan 8.190 nan 0.000 0.447 399 E N 0.240 120.383 120.200 -0.094 0.000 2.118 399 E HA -0.294 4.057 4.350 0.001 0.000 0.195 399 E C 2.153 178.732 176.600 -0.035 0.000 0.992 399 E CA 1.547 57.936 56.400 -0.019 0.000 0.804 399 E CB -0.227 29.473 29.700 0.000 0.000 0.741 399 E HN 0.653 nan 8.360 nan 0.000 0.458 400 N N -0.421 118.231 118.700 -0.080 0.000 2.309 400 N HA -0.101 4.640 4.740 0.001 0.000 0.182 400 N C 1.416 176.882 175.510 -0.072 0.000 1.018 400 N CA 1.063 54.069 53.050 -0.072 0.000 0.876 400 N CB 0.043 38.472 38.487 -0.096 0.000 0.972 400 N HN 0.273 nan 8.380 nan 0.000 0.434 401 C N 0.527 119.758 119.300 -0.115 0.000 2.634 401 C HA 0.063 4.524 4.460 0.001 0.000 0.268 401 C C 2.515 177.494 174.990 -0.019 0.000 1.322 401 C CA -0.265 58.673 59.018 -0.132 0.000 1.737 401 C CB -0.492 27.063 27.740 -0.308 0.000 1.976 401 C HN 0.573 nan 8.230 nan 0.000 0.547 402 Q N 2.224 122.064 119.800 0.067 0.000 2.226 402 Q HA -0.198 4.142 4.340 0.001 0.000 0.204 402 Q C 1.454 177.557 176.000 0.173 0.000 0.975 402 Q CA 2.185 58.132 55.803 0.239 0.000 0.866 402 Q CB -0.503 28.353 28.738 0.197 0.000 0.915 402 Q HN 0.728 nan 8.270 nan 0.000 0.440 403 D N 1.276 121.733 120.400 0.096 0.000 2.084 403 D HA -0.163 4.477 4.640 0.001 0.000 0.194 403 D C 1.670 178.023 176.300 0.087 0.000 0.990 403 D CA 1.729 55.775 54.000 0.076 0.000 0.826 403 D CB -0.487 40.343 40.800 0.050 0.000 0.971 403 D HN 0.254 nan 8.370 nan 0.000 0.453 404 S N -0.286 115.454 115.700 0.066 0.000 2.355 404 S HA -0.101 4.369 4.470 0.001 0.000 0.222 404 S C 1.453 176.101 174.600 0.079 0.000 1.031 404 S CA 0.829 59.049 58.200 0.035 0.000 0.993 404 S CB -0.579 62.592 63.200 -0.049 0.000 0.859 404 S HN 0.432 nan 8.310 nan 0.000 0.453 405 W N 3.024 124.239 121.300 -0.142 0.000 2.318 405 W HA -0.092 4.569 4.660 0.001 0.000 0.313 405 W C 2.190 178.664 176.519 -0.075 0.000 1.221 405 W CA 1.193 58.433 57.345 -0.174 0.000 1.266 405 W CB -0.651 28.688 29.460 -0.202 0.000 1.150 405 W HN 0.195 nan 8.180 nan 0.000 0.496 406 R N -0.588 119.981 120.500 0.115 0.000 2.115 406 R HA -0.073 4.268 4.340 0.001 0.000 0.226 406 R C 2.387 178.738 176.300 0.084 0.000 1.100 406 R CA 1.244 57.349 56.100 0.008 0.000 0.980 406 R CB -0.519 29.777 30.300 -0.007 0.000 0.875 406 R HN 0.150 nan 8.270 nan 0.000 0.445 407 R N 0.751 121.328 120.500 0.129 0.000 2.075 407 R HA -0.081 4.260 4.340 0.001 0.000 0.232 407 R C 2.187 178.666 176.300 0.297 0.000 1.126 407 R CA 1.446 57.663 56.100 0.195 0.000 0.963 407 R CB -0.175 30.250 30.300 0.209 0.000 0.858 407 R HN 0.198 nan 8.270 nan 0.000 0.435 408 A N 0.870 123.832 122.820 0.236 0.000 1.877 408 A HA -0.145 4.176 4.320 0.001 0.000 0.216 408 A C 2.128 179.914 177.584 0.336 0.000 1.186 408 A CA 1.380 53.572 52.037 0.258 0.000 0.620 408 A CB -0.488 18.531 19.000 0.032 0.000 0.822 408 A HN 0.334 nan 8.150 nan 0.000 0.443 409 I N -0.292 120.428 120.570 0.249 0.000 2.252 409 I HA -0.196 3.975 4.170 0.001 0.000 0.245 409 I C 2.632 178.848 176.117 0.166 0.000 1.102 409 I CA 1.333 62.766 61.300 0.222 0.000 1.385 409 I CB -0.233 37.842 38.000 0.125 0.000 1.064 409 I HN 0.226 nan 8.210 nan 0.000 0.414 410 S N 0.191 115.975 115.700 0.140 0.000 2.368 410 S HA -0.169 4.302 4.470 0.001 0.000 0.225 410 S C 2.043 176.714 174.600 0.119 0.000 1.030 410 S CA 1.926 60.191 58.200 0.108 0.000 0.999 410 S CB -0.396 62.860 63.200 0.093 0.000 0.844 410 S HN 0.465 nan 8.310 nan 0.000 0.459 411 T N 1.648 116.308 114.554 0.177 0.000 2.708 411 T HA -0.052 4.299 4.350 0.001 0.000 0.266 411 T C 2.120 176.883 174.700 0.105 0.000 1.037 411 T CA 1.362 63.541 62.100 0.132 0.000 1.146 411 T CB -0.973 67.980 68.868 0.142 0.000 0.865 411 T HN 0.538 nan 8.240 nan 0.000 0.435 412 G N 1.177 110.076 108.800 0.165 0.000 2.476 412 G HA2 -0.212 3.748 3.960 0.001 0.000 0.218 412 G HA3 -0.212 3.748 3.960 0.001 0.000 0.218 412 G C 1.725 176.657 174.900 0.052 0.000 1.164 412 G CA 1.002 46.163 45.100 0.103 0.000 0.768 412 G HN 0.424 nan 8.290 nan 0.000 0.560 413 V N 0.356 120.312 119.914 0.070 0.000 2.332 413 V HA -0.196 3.925 4.120 0.001 0.000 0.248 413 V C 3.019 179.130 176.094 0.028 0.000 1.055 413 V CA 2.020 64.347 62.300 0.046 0.000 1.038 413 V CB -0.315 31.539 31.823 0.052 0.000 0.651 413 V HN 0.315 nan 8.190 nan 0.000 0.450 414 Q N -0.550 119.269 119.800 0.031 0.000 2.172 414 Q HA 0.025 4.365 4.340 0.001 0.000 0.200 414 Q C 2.270 178.273 176.000 0.006 0.000 0.964 414 Q CA 1.612 57.426 55.803 0.018 0.000 0.855 414 Q CB -0.468 28.283 28.738 0.023 0.000 0.918 414 Q HN 0.656 nan 8.270 nan 0.000 0.444 415 A N -0.440 122.381 122.820 0.000 0.000 2.123 415 A HA 0.294 4.615 4.320 0.001 0.000 0.214 415 A C 1.433 178.996 177.584 -0.035 0.000 1.152 415 A CA 1.068 53.093 52.037 -0.020 0.000 0.728 415 A CB -0.160 18.817 19.000 -0.037 0.000 0.814 415 A HN 0.402 nan 8.150 nan 0.000 0.464 416 G N -1.309 107.475 108.800 -0.027 0.000 2.137 416 G HA2 -0.180 3.780 3.960 0.001 0.000 0.237 416 G HA3 -0.180 3.780 3.960 0.001 0.000 0.237 416 G C -0.205 174.655 174.900 -0.067 0.000 1.002 416 G CA 0.161 45.241 45.100 -0.032 0.000 0.702 416 G HN 0.301 nan 8.290 nan 0.000 0.515 417 I N 2.755 123.264 120.570 -0.101 0.000 2.352 417 I HA 0.342 4.512 4.170 0.001 0.000 0.290 417 I C -1.310 174.761 176.117 -0.077 0.000 1.036 417 I CA -3.345 57.835 61.300 -0.201 0.000 1.336 417 I CB 0.933 38.764 38.000 -0.282 0.000 1.407 417 I HN -0.026 nan 8.210 nan 0.000 0.497 418 P HA 0.077 nan 4.420 nan 0.000 0.262 418 P C -0.710 176.597 177.300 0.012 0.000 1.199 418 P CA 0.038 63.157 63.100 0.031 0.000 0.763 418 P CB 0.355 32.100 31.700 0.076 0.000 0.790 419 M N 5.167 124.772 119.600 0.008 0.000 2.952 419 M HA 0.219 4.699 4.480 0.001 0.000 0.259 419 M C -1.911 174.421 176.300 0.053 0.000 1.306 419 M CA -1.702 53.580 55.300 -0.031 0.000 0.626 419 M CB 1.737 34.335 32.600 -0.004 0.000 1.423 419 M HN 0.110 nan 8.290 nan 0.000 0.459 420 P HA -0.175 nan 4.420 nan 0.000 0.214 420 P C 1.124 178.510 177.300 0.143 0.000 1.169 420 P CA 1.787 64.946 63.100 0.099 0.000 0.908 420 P CB 0.188 31.944 31.700 0.094 0.000 0.791 421 C N -2.929 116.458 119.300 0.146 0.000 2.457 421 C HA -0.007 4.454 4.460 0.001 0.000 0.278 421 C C 2.502 177.725 174.990 0.388 0.000 1.309 421 C CA 0.251 59.400 59.018 0.219 0.000 1.735 421 C CB -2.004 25.847 27.740 0.185 0.000 1.992 421 C HN 0.130 nan 8.230 nan 0.000 0.493 422 F N 2.196 122.252 119.950 0.176 0.000 2.146 422 F HA -0.109 4.418 4.527 0.001 0.000 0.298 422 F C 2.758 178.691 175.800 0.220 0.000 1.096 422 F CA 1.926 60.075 58.000 0.249 0.000 1.275 422 F CB -1.610 37.525 39.000 0.224 0.000 1.008 422 F HN 0.329 nan 8.300 nan 0.000 0.480 423 T N -3.199 111.558 114.554 0.338 0.000 2.896 423 T HA -0.117 4.233 4.350 0.001 0.000 0.263 423 T C 1.920 176.725 174.700 0.175 0.000 1.050 423 T CA 1.596 63.812 62.100 0.193 0.000 1.140 423 T CB -1.111 67.841 68.868 0.140 0.000 0.877 423 T HN 0.273 nan 8.240 nan 0.000 0.457 424 T N 1.712 116.387 114.554 0.202 0.000 2.746 424 T HA 0.110 4.461 4.350 0.001 0.000 0.267 424 T C 2.424 177.283 174.700 0.265 0.000 1.039 424 T CA 1.010 63.230 62.100 0.200 0.000 1.142 424 T CB -0.960 68.012 68.868 0.172 0.000 0.866 424 T HN 0.524 nan 8.240 nan 0.000 0.444 425 A N 1.618 124.631 122.820 0.321 0.000 1.883 425 A HA 0.041 4.362 4.320 0.001 0.000 0.217 425 A C 2.417 180.289 177.584 0.479 0.000 1.186 425 A CA 1.314 53.619 52.037 0.447 0.000 0.624 425 A CB -1.003 18.304 19.000 0.511 0.000 0.822 425 A HN 0.486 nan 8.150 nan 0.000 0.444 426 L N -0.402 120.931 121.223 0.184 0.000 2.056 426 L HA -0.146 4.194 4.340 0.001 0.000 0.207 426 L C 2.745 179.610 176.870 -0.009 0.000 1.078 426 L CA 1.899 56.561 54.840 -0.295 0.000 0.749 426 L CB -0.474 41.214 42.059 -0.618 0.000 0.901 426 L HN 0.409 nan 8.230 nan 0.000 0.433 427 S N -0.092 115.655 115.700 0.078 0.000 2.359 427 S HA -0.251 4.220 4.470 0.001 0.000 0.224 427 S C 1.681 176.374 174.600 0.155 0.000 1.035 427 S CA 1.747 60.003 58.200 0.093 0.000 1.018 427 S CB -0.521 62.747 63.200 0.113 0.000 0.876 427 S HN 0.462 nan 8.310 nan 0.000 0.448 428 F N 1.276 121.296 119.950 0.117 0.000 2.102 428 F HA -0.132 4.395 4.527 0.001 0.000 0.298 428 F C 2.144 178.059 175.800 0.192 0.000 1.105 428 F CA 1.276 59.363 58.000 0.145 0.000 1.239 428 F CB -0.692 38.399 39.000 0.152 0.000 0.991 428 F HN 0.218 nan 8.300 nan 0.000 0.474 429 Y N 1.520 121.896 120.300 0.128 0.000 2.097 429 Y HA -0.260 4.291 4.550 0.001 0.000 0.282 429 Y C 2.236 178.136 175.900 0.001 0.000 1.152 429 Y CA 2.320 60.461 58.100 0.068 0.000 1.136 429 Y CB -0.921 37.660 38.460 0.202 0.000 0.975 429 Y HN 0.080 nan 8.280 nan 0.000 0.498 430 D N -0.562 119.794 120.400 -0.073 0.000 2.219 430 D HA -0.085 4.556 4.640 0.001 0.000 0.205 430 D C 2.295 178.559 176.300 -0.060 0.000 0.970 430 D CA 1.237 55.183 54.000 -0.090 0.000 0.851 430 D CB -0.678 40.116 40.800 -0.010 0.000 0.943 430 D HN 0.555 nan 8.370 nan 0.000 0.488 431 G N -0.405 108.325 108.800 -0.116 0.000 2.394 431 G HA2 -0.285 3.676 3.960 0.001 0.000 0.214 431 G HA3 -0.285 3.676 3.960 0.001 0.000 0.214 431 G C 1.583 176.407 174.900 -0.126 0.000 1.176 431 G CA 0.325 45.353 45.100 -0.119 0.000 0.786 431 G HN 0.279 nan 8.290 nan 0.000 0.533 432 Y N 1.634 121.669 120.300 -0.442 0.000 2.220 432 Y HA 0.012 4.562 4.550 0.001 0.000 0.291 432 Y C 2.978 178.707 175.900 -0.285 0.000 1.129 432 Y CA 1.327 59.169 58.100 -0.430 0.000 1.161 432 Y CB -0.012 38.014 38.460 -0.724 0.000 0.997 432 Y HN 0.094 nan 8.280 nan 0.000 0.522 433 R N -0.662 119.683 120.500 -0.259 0.000 2.200 433 R HA -0.112 4.229 4.340 0.001 0.000 0.234 433 R C 0.130 176.287 176.300 -0.238 0.000 1.127 433 R CA 0.806 56.726 56.100 -0.301 0.000 0.989 433 R CB -0.461 29.609 30.300 -0.383 0.000 0.869 433 R HN 0.332 nan 8.270 nan 0.000 0.459 434 H N -0.465 118.466 119.070 -0.232 0.000 2.604 434 H HA 0.207 4.764 4.556 0.001 0.000 0.306 434 H C 0.734 175.966 175.328 -0.161 0.000 1.075 434 H CA -0.093 55.856 56.048 -0.165 0.000 1.357 434 H CB 1.741 31.426 29.762 -0.127 0.000 1.426 434 H HN 0.172 nan 8.280 nan 0.000 0.470 435 A N 4.195 126.972 122.820 -0.072 0.000 1.930 435 A HA -0.131 4.190 4.320 0.001 0.000 0.217 435 A C 0.965 178.533 177.584 -0.028 0.000 1.175 435 A CA 1.100 53.092 52.037 -0.074 0.000 0.627 435 A CB 0.032 18.983 19.000 -0.081 0.000 0.815 435 A HN 0.560 nan 8.150 nan 0.000 0.443 436 M N -0.073 119.537 119.600 0.017 0.000 2.190 436 M HA 0.645 5.126 4.480 0.001 0.000 0.312 436 M C -1.326 174.997 176.300 0.038 0.000 0.990 436 M CA -0.483 54.830 55.300 0.021 0.000 0.927 436 M CB 1.194 33.804 32.600 0.016 0.000 1.571 436 M HN 0.167 nan 8.290 nan 0.000 0.427 437 L N 6.278 127.500 121.223 -0.001 0.000 2.319 437 L HA 0.680 5.021 4.340 0.001 0.000 0.267 437 L C -1.471 175.379 176.870 -0.034 0.000 1.011 437 L CA -1.708 53.110 54.840 -0.037 0.000 0.818 437 L CB 2.387 44.422 42.059 -0.040 0.000 1.316 437 L HN 0.583 nan 8.230 nan 0.000 0.432 438 P HA -0.036 nan 4.420 nan 0.000 0.252 438 P C 0.766 178.049 177.300 -0.028 0.000 1.265 438 P CA 0.325 63.402 63.100 -0.038 0.000 0.775 438 P CB 0.338 32.009 31.700 -0.048 0.000 1.128 439 A N 2.012 124.821 122.820 -0.018 0.000 2.024 439 A HA -0.235 4.086 4.320 0.001 0.000 0.220 439 A C 2.130 179.712 177.584 -0.004 0.000 1.164 439 A CA 1.788 53.823 52.037 -0.004 0.000 0.643 439 A CB -1.691 17.314 19.000 0.009 0.000 0.806 439 A HN 0.492 nan 8.150 nan 0.000 0.451 440 N N -0.412 118.282 118.700 -0.009 0.000 2.205 440 N HA -0.164 4.577 4.740 0.001 0.000 0.186 440 N C 1.532 177.015 175.510 -0.046 0.000 1.015 440 N CA 1.347 54.388 53.050 -0.016 0.000 0.862 440 N CB -0.376 38.100 38.487 -0.018 0.000 0.986 440 N HN 0.335 nan 8.380 nan 0.000 0.429 441 L N 1.014 122.206 121.223 -0.052 0.000 2.093 441 L HA 0.076 4.416 4.340 0.001 0.000 0.208 441 L C 1.989 178.806 176.870 -0.089 0.000 1.085 441 L CA 1.152 55.943 54.840 -0.081 0.000 0.755 441 L CB -0.444 41.574 42.059 -0.068 0.000 0.904 441 L HN 0.291 nan 8.230 nan 0.000 0.435 442 I N -0.783 119.757 120.570 -0.050 0.000 2.208 442 I HA -0.317 3.853 4.170 0.001 0.000 0.245 442 I C 2.453 178.534 176.117 -0.060 0.000 1.097 442 I CA 0.972 62.251 61.300 -0.035 0.000 1.363 442 I CB -0.375 37.623 38.000 -0.002 0.000 1.051 442 I HN 0.357 nan 8.210 nan 0.000 0.413 443 Q N 0.508 120.289 119.800 -0.033 0.000 2.096 443 Q HA -0.184 4.157 4.340 0.001 0.000 0.204 443 Q C 2.426 178.406 176.000 -0.033 0.000 0.982 443 Q CA 1.947 57.756 55.803 0.010 0.000 0.850 443 Q CB -0.591 28.192 28.738 0.075 0.000 0.901 443 Q HN 0.591 nan 8.270 nan 0.000 0.422 444 A N 0.910 123.644 122.820 -0.144 0.000 1.877 444 A HA -0.230 4.090 4.320 0.001 0.000 0.216 444 A C 2.131 179.449 177.584 -0.442 0.000 1.186 444 A CA 1.594 53.441 52.037 -0.317 0.000 0.620 444 A CB -0.530 18.236 19.000 -0.390 0.000 0.822 444 A HN 0.412 nan 8.150 nan 0.000 0.443 445 Q N -0.796 118.796 119.800 -0.348 0.000 2.050 445 Q HA -0.152 4.189 4.340 0.001 0.000 0.202 445 Q C 2.374 177.940 176.000 -0.723 0.000 0.980 445 Q CA 1.546 57.131 55.803 -0.364 0.000 0.840 445 Q CB -0.195 28.475 28.738 -0.113 0.000 0.898 445 Q HN 0.584 nan 8.270 nan 0.000 0.424 446 R N 0.336 120.487 120.500 -0.583 0.000 2.096 446 R HA -0.163 4.178 4.340 0.001 0.000 0.235 446 R C 1.741 177.869 176.300 -0.286 0.000 1.127 446 R CA 1.563 57.295 56.100 -0.613 0.000 0.968 446 R CB -0.090 30.104 30.300 -0.177 0.000 0.861 446 R HN 0.261 nan 8.270 nan 0.000 0.440 447 D N -0.671 119.706 120.400 -0.037 0.000 2.162 447 D HA -0.157 4.484 4.640 0.001 0.000 0.203 447 D C 1.601 178.065 176.300 0.273 0.000 0.967 447 D CA 0.742 54.911 54.000 0.282 0.000 0.840 447 D CB 0.018 41.184 40.800 0.610 0.000 0.972 447 D HN 0.101 nan 8.370 nan 0.000 0.482 448 Y N 0.701 120.875 120.300 -0.211 0.000 2.060 448 Y HA -0.171 4.380 4.550 0.001 0.000 0.276 448 Y C 1.951 177.855 175.900 0.007 0.000 1.127 448 Y CA 2.164 60.124 58.100 -0.234 0.000 1.104 448 Y CB -1.111 36.961 38.460 -0.646 0.000 0.983 448 Y HN 0.112 nan 8.280 nan 0.000 0.483 449 F N -1.163 119.003 119.950 0.359 0.000 2.456 449 F HA 0.302 4.829 4.527 0.001 0.000 0.298 449 F C 1.881 177.755 175.800 0.123 0.000 1.104 449 F CA 0.906 59.052 58.000 0.244 0.000 1.435 449 F CB -1.009 38.055 39.000 0.107 0.000 1.078 449 F HN 0.015 nan 8.300 nan 0.000 0.546 450 G N -1.206 107.619 108.800 0.043 0.000 3.441 450 G HA2 0.424 4.385 3.960 0.001 0.000 0.263 450 G HA3 0.424 4.385 3.960 0.001 0.000 0.263 450 G C 1.055 175.799 174.900 -0.260 0.000 1.014 450 G CA -0.012 45.040 45.100 -0.080 0.000 0.833 450 G HN 0.823 nan 8.290 nan 0.000 0.514 451 A N 0.295 123.092 122.820 -0.038 0.000 2.910 451 A HA -0.269 4.051 4.320 0.001 0.000 0.267 451 A C 1.442 179.028 177.584 0.003 0.000 1.310 451 A CA 1.371 53.363 52.037 -0.074 0.000 0.934 451 A CB -2.358 16.450 19.000 -0.319 0.000 1.057 451 A HN 0.521 nan 8.150 nan 0.000 0.742 452 H N 0.717 119.819 119.070 0.054 0.000 2.568 452 H HA 0.063 4.619 4.556 0.001 0.000 0.281 452 H C 1.419 176.806 175.328 0.098 0.000 1.028 452 H CA 2.318 58.391 56.048 0.041 0.000 1.199 452 H CB -0.773 28.995 29.762 0.010 0.000 1.352 452 H HN 1.593 nan 8.280 nan 0.000 0.605 453 T N -1.600 113.151 114.554 0.329 0.000 0.541 453 T HA -0.226 4.125 4.350 0.001 0.000 0.774 453 T C -0.524 174.445 174.700 0.449 0.000 0.992 453 T CA 0.690 62.985 62.100 0.325 0.000 4.077 453 T CB -1.293 67.722 68.868 0.245 0.000 2.303 453 T HN 0.594 nan 8.240 nan 0.000 0.398 454 Y N -0.848 119.683 120.300 0.385 0.000 2.655 454 Y HA 0.848 5.399 4.550 0.001 0.000 0.336 454 Y C -0.544 175.381 175.900 0.041 0.000 1.154 454 Y CA -0.801 57.471 58.100 0.286 0.000 1.055 454 Y CB 1.222 39.801 38.460 0.198 0.000 1.295 454 Y HN 1.177 nan 8.280 nan 0.000 0.465 455 E N 1.836 122.066 120.200 0.051 0.000 2.336 455 E HA 0.611 4.962 4.350 0.001 0.000 0.267 455 E C -1.661 174.963 176.600 0.040 0.000 0.906 455 E CA -1.038 55.191 56.400 -0.286 0.000 0.781 455 E CB 2.713 31.965 29.700 -0.746 0.000 1.261 455 E HN 0.746 nan 8.360 nan 0.000 0.436 456 L N 1.933 123.143 121.223 -0.022 0.000 2.418 456 L HA 0.108 4.449 4.340 0.001 0.000 0.265 456 L C 1.248 178.113 176.870 -0.009 0.000 1.143 456 L CA -0.737 54.126 54.840 0.039 0.000 0.809 456 L CB 0.558 42.631 42.059 0.023 0.000 1.124 456 L HN 0.632 nan 8.230 nan 0.000 0.456 457 L N 2.147 123.375 121.223 0.008 0.000 2.042 457 L HA -0.036 4.304 4.340 0.001 0.000 0.210 457 L C 0.987 177.848 176.870 -0.016 0.000 1.076 457 L CA 1.426 56.264 54.840 -0.004 0.000 0.749 457 L CB -0.688 41.372 42.059 0.001 0.000 0.893 457 L HN 0.721 nan 8.230 nan 0.000 0.432 458 A N -1.316 121.494 122.820 -0.016 0.000 2.295 458 A HA 0.502 4.823 4.320 0.001 0.000 0.318 458 A C 0.358 177.922 177.584 -0.033 0.000 1.134 458 A CA -0.377 51.648 52.037 -0.021 0.000 0.827 458 A CB 0.399 19.390 19.000 -0.016 0.000 1.136 458 A HN 0.309 nan 8.150 nan 0.000 0.493 459 K N -0.724 119.652 120.400 -0.039 0.000 3.162 459 K HA -0.106 4.215 4.320 0.001 0.000 0.268 459 K C -2.643 173.903 176.600 -0.090 0.000 1.062 459 K CA 0.462 56.715 56.287 -0.056 0.000 0.769 459 K CB -2.061 30.404 32.500 -0.057 0.000 1.274 459 K HN 0.562 nan 8.250 nan 0.000 0.478 460 P HA 0.022 nan 4.420 nan 0.000 0.266 460 P C 1.076 178.306 177.300 -0.116 0.000 1.195 460 P CA 1.240 64.273 63.100 -0.111 0.000 0.768 460 P CB 1.032 32.699 31.700 -0.054 0.000 0.838 461 G N 1.550 110.236 108.800 -0.189 0.000 2.799 461 G HA2 -0.166 3.794 3.960 0.001 0.000 0.200 461 G HA3 -0.166 3.794 3.960 0.001 0.000 0.200 461 G C -0.195 174.607 174.900 -0.163 0.000 1.206 461 G CA -0.524 44.523 45.100 -0.089 0.000 0.827 461 G HN 0.556 nan 8.290 nan 0.000 0.511 462 Q N 0.471 120.134 119.800 -0.229 0.000 2.304 462 Q HA 0.564 4.905 4.340 0.001 0.000 0.260 462 Q C -1.066 174.685 176.000 -0.415 0.000 0.965 462 Q CA 0.017 55.708 55.803 -0.187 0.000 0.898 462 Q CB 0.809 29.466 28.738 -0.136 0.000 1.196 462 Q HN 0.315 nan 8.270 nan 0.000 0.402 463 F N 2.635 122.541 119.950 -0.073 0.000 2.427 463 F HA 0.380 4.908 4.527 0.001 0.000 0.346 463 F C -0.155 175.536 175.800 -0.183 0.000 1.120 463 F CA -0.708 57.223 58.000 -0.115 0.000 1.033 463 F CB 0.833 39.800 39.000 -0.055 0.000 1.126 463 F HN 0.354 nan 8.300 nan 0.000 0.462 464 I N 2.924 123.314 120.570 -0.300 0.000 2.460 464 I HA 0.280 4.451 4.170 0.001 0.000 0.298 464 I C -0.591 175.286 176.117 -0.399 0.000 0.989 464 I CA -0.609 60.430 61.300 -0.436 0.000 1.173 464 I CB 1.425 38.979 38.000 -0.744 0.000 1.338 464 I HN 0.487 nan 8.210 nan 0.000 0.456 465 H N 3.563 122.509 119.070 -0.208 0.000 2.539 465 H HA 0.546 5.102 4.556 0.001 0.000 0.332 465 H C -0.950 174.363 175.328 -0.024 0.000 1.031 465 H CA -0.450 55.584 56.048 -0.023 0.000 1.206 465 H CB 1.052 30.836 29.762 0.037 0.000 1.446 465 H HN 0.639 nan 8.280 nan 0.000 0.496 466 T N 3.969 118.298 114.554 -0.375 0.000 2.913 466 T HA 0.080 4.431 4.350 0.001 0.000 0.287 466 T C 0.214 174.331 174.700 -0.971 0.000 1.008 466 T CA -0.699 60.984 62.100 -0.695 0.000 1.067 466 T CB 0.327 68.515 68.868 -1.133 0.000 0.996 466 T HN 0.701 nan 8.240 nan 0.000 0.513 467 N N 1.012 119.330 118.700 -0.638 0.000 2.500 467 N HA 0.185 4.926 4.740 0.001 0.000 0.236 467 N C -0.040 175.229 175.510 -0.402 0.000 1.022 467 N CA -0.689 52.156 53.050 -0.342 0.000 0.935 467 N CB 0.233 38.687 38.487 -0.055 0.000 1.147 467 N HN 0.646 nan 8.380 nan 0.000 0.512 468 W N 1.872 122.954 121.300 -0.364 0.000 2.481 468 W HA 0.078 4.738 4.660 0.001 0.000 0.293 468 W C 2.103 178.436 176.519 -0.309 0.000 1.201 468 W CA 0.319 57.427 57.345 -0.395 0.000 1.328 468 W CB -0.808 28.315 29.460 -0.561 0.000 1.112 468 W HN 0.355 nan 8.180 nan 0.000 0.546 469 T N -0.055 114.414 114.554 -0.141 0.000 2.656 469 T HA -0.181 4.169 4.350 0.001 0.000 0.262 469 T C 0.995 175.723 174.700 0.046 0.000 1.070 469 T CA 1.894 63.947 62.100 -0.078 0.000 1.160 469 T CB -0.943 67.910 68.868 -0.026 0.000 0.855 469 T HN 0.243 nan 8.240 nan 0.000 0.456 470 G N -0.763 108.083 108.800 0.077 0.000 2.741 470 G HA2 0.518 4.479 3.960 0.001 0.000 0.293 470 G HA3 0.518 4.479 3.960 0.001 0.000 0.293 470 G C -1.723 173.285 174.900 0.180 0.000 1.457 470 G CA -0.543 44.620 45.100 0.104 0.000 1.098 470 G HN 0.282 nan 8.290 nan 0.000 0.536 471 H N 0.785 119.850 119.070 -0.008 0.000 2.380 471 H HA 0.514 5.071 4.556 0.001 0.000 0.231 471 H C 0.502 175.822 175.328 -0.013 0.000 1.415 471 H CA -0.004 56.027 56.048 -0.029 0.000 1.433 471 H CB 0.802 30.535 29.762 -0.048 0.000 1.544 471 H HN 1.328 nan 8.280 nan 0.000 0.503 472 G N 1.254 110.027 108.800 -0.045 0.000 2.905 472 G HA2 0.239 4.200 3.960 0.001 0.000 0.210 472 G HA3 0.239 4.200 3.960 0.001 0.000 0.210 472 G C -0.058 174.842 174.900 0.001 0.000 0.991 472 G CA -0.344 44.735 45.100 -0.035 0.000 1.210 472 G HN 0.835 nan 8.290 nan 0.000 0.602 473 G N 0.000 108.798 108.800 -0.004 0.000 5.446 473 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 473 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 473 G CA 0.000 45.106 45.100 0.011 0.000 0.502 473 G HN 0.000 nan 8.290 nan 0.000 0.925