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 3jze_1_B DATA FIRST_RESID 6 DATA SEQUENCE QVLKIRRPDD WHVHLRDGDM LKTVVPYTSE IYGRAIVMPN LASPITTVDA DATA SEQUENCE AIAYRQRILD AVPAGHDFTP LMTCYLTDSL DADELERGFH EGVFTAAXLY DATA SEQUENCE PANATTNSSH GVTSVDAIMP VLERMEKLGI PLLVHGEVTH ADVDIFDREA DATA SEQUENCE RFIDTVMEPL RQRLTALKVV FEHITTKDAA QYVRDGNDYL AATITPQHLM DATA SEQUENCE FNRNDMLVGG IRPHLYCLPI LKRNIHQQAL RELVASGFTR AFLGTDSAPH DATA SEQUENCE SRHRKETSCG CAGCFNAPSA LGSYAAVFEE MNALAHFEAF CSLNGPQFYG DATA SEQUENCE LPMNTGWVEL VRDEQQIPGN IALADDSLVP FLAGETVRWS VK 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 6 Q HA 0.000 nan 4.340 nan 0.000 0.214 6 Q C 0.000 176.076 176.000 0.127 0.000 1.003 6 Q CA 0.000 55.826 55.803 0.039 0.000 1.022 6 Q CB 0.000 28.793 28.738 0.091 0.000 1.108 7 V N 2.981 122.997 119.914 0.170 0.000 2.555 7 V HA 0.612 4.731 4.120 -0.001 0.000 0.302 7 V C -0.999 175.222 176.094 0.212 0.000 1.038 7 V CA -0.773 61.651 62.300 0.206 0.000 0.887 7 V CB 1.619 33.502 31.823 0.101 0.000 0.991 7 V HN 0.693 nan 8.190 nan 0.000 0.434 8 L N 4.982 126.336 121.223 0.219 0.000 2.353 8 L HA 0.532 4.871 4.340 -0.001 0.000 0.270 8 L C -0.293 176.641 176.870 0.108 0.000 1.003 8 L CA -0.129 54.757 54.840 0.077 0.000 0.862 8 L CB 0.974 42.913 42.059 -0.200 0.000 1.221 8 L HN 0.668 nan 8.230 nan 0.000 0.430 9 K N 6.353 126.809 120.400 0.094 0.000 2.213 9 K HA 0.712 5.032 4.320 -0.001 0.000 0.270 9 K C -0.958 175.755 176.600 0.190 0.000 1.002 9 K CA -0.603 55.750 56.287 0.111 0.000 0.868 9 K CB 0.932 33.428 32.500 -0.006 0.000 1.093 9 K HN 0.734 nan 8.250 nan 0.000 0.454 10 I N -0.231 120.502 120.570 0.272 0.000 2.969 10 I HA 0.505 4.674 4.170 -0.001 0.000 0.307 10 I C -0.603 175.708 176.117 0.322 0.000 1.149 10 I CA -1.470 59.988 61.300 0.263 0.000 1.008 10 I CB 1.906 39.942 38.000 0.059 0.000 1.232 10 I HN 0.473 nan 8.210 nan 0.000 0.435 11 R N 2.034 122.586 120.500 0.086 0.000 2.698 11 R HA 0.138 4.478 4.340 -0.001 0.000 0.266 11 R C 0.147 176.324 176.300 -0.206 0.000 1.026 11 R CA -0.359 55.538 56.100 -0.338 0.000 1.102 11 R CB 0.355 30.414 30.300 -0.401 0.000 0.978 11 R HN 0.584 nan 8.270 nan 0.000 0.436 12 R N 4.016 124.357 120.500 -0.265 0.000 2.485 12 R HA -0.028 4.311 4.340 -0.001 0.000 0.304 12 R C -1.963 174.250 176.300 -0.146 0.000 0.934 12 R CA -0.690 55.306 56.100 -0.173 0.000 1.102 12 R CB 0.314 30.510 30.300 -0.173 0.000 0.906 12 R HN 0.368 nan 8.270 nan 0.000 0.407 13 P HA 0.197 nan 4.420 nan 0.000 0.279 13 P C -1.148 176.184 177.300 0.053 0.000 1.282 13 P CA -0.236 62.831 63.100 -0.054 0.000 0.788 13 P CB 0.961 32.629 31.700 -0.053 0.000 1.139 14 D N -1.010 119.430 120.400 0.067 0.000 2.547 14 D HA 0.243 4.883 4.640 -0.001 0.000 0.231 14 D C -1.173 174.891 176.300 -0.393 0.000 1.099 14 D CA 0.061 53.931 54.000 -0.217 0.000 0.901 14 D CB 1.835 42.196 40.800 -0.731 0.000 1.478 14 D HN 0.295 nan 8.370 nan 0.000 0.471 15 D N 0.602 120.587 120.400 -0.692 0.000 2.461 15 D HA 0.178 4.817 4.640 -0.001 0.000 0.240 15 D C -0.190 175.767 176.300 -0.571 0.000 1.094 15 D CA -0.576 53.037 54.000 -0.645 0.000 0.868 15 D CB 0.315 40.637 40.800 -0.797 0.000 1.062 15 D HN 0.349 nan 8.370 nan 0.000 0.530 16 W N 2.048 123.328 121.300 -0.032 0.000 3.310 16 W HA 0.119 4.778 4.660 -0.001 0.000 0.259 16 W C 0.624 177.219 176.519 0.126 0.000 1.324 16 W CA -0.239 57.125 57.345 0.031 0.000 1.636 16 W CB -0.146 29.433 29.460 0.199 0.000 1.104 16 W HN 0.505 nan 8.180 nan 0.000 0.722 17 H N -1.002 118.122 119.070 0.090 0.000 3.289 17 H HA 0.397 4.952 4.556 -0.001 0.000 0.330 17 H C -1.633 173.711 175.328 0.027 0.000 1.187 17 H CA -0.586 55.506 56.048 0.072 0.000 1.601 17 H CB 0.694 30.529 29.762 0.121 0.000 1.997 17 H HN -0.212 nan 8.280 nan 0.000 0.489 18 V N 5.100 125.107 119.914 0.156 0.000 3.049 18 V HA 0.395 4.514 4.120 -0.001 0.000 0.309 18 V C -1.296 174.812 176.094 0.024 0.000 1.148 18 V CA -0.518 61.872 62.300 0.150 0.000 0.990 18 V CB 2.382 34.243 31.823 0.065 0.000 1.039 18 V HN 0.818 nan 8.190 nan 0.000 0.430 19 H N 6.598 125.800 119.070 0.220 0.000 2.587 19 H HA 0.438 4.993 4.556 -0.001 0.000 0.325 19 H C 0.020 175.447 175.328 0.166 0.000 1.012 19 H CA -0.298 55.871 56.048 0.202 0.000 1.213 19 H CB 1.952 31.820 29.762 0.178 0.000 1.431 19 H HN 0.495 nan 8.280 nan 0.000 0.492 20 L N 2.290 123.675 121.223 0.270 0.000 2.640 20 L HA 0.081 4.421 4.340 -0.001 0.000 0.230 20 L C 0.732 177.738 176.870 0.227 0.000 1.123 20 L CA -0.077 54.892 54.840 0.214 0.000 0.900 20 L CB 0.088 42.241 42.059 0.158 0.000 1.146 20 L HN 0.496 nan 8.230 nan 0.000 0.484 21 R N 0.637 121.289 120.500 0.253 0.000 3.860 21 R HA -0.232 4.107 4.340 -0.001 0.000 0.460 21 R C -0.251 176.179 176.300 0.217 0.000 0.241 21 R CA 1.336 57.536 56.100 0.167 0.000 1.452 21 R CB -1.286 29.047 30.300 0.054 0.000 1.021 21 R HN 0.245 nan 8.270 nan 0.000 0.555 22 D N -1.710 118.767 120.400 0.128 0.000 2.692 22 D HA 0.530 5.169 4.640 -0.001 0.000 0.303 22 D C 0.628 176.981 176.300 0.087 0.000 1.278 22 D CA 1.144 55.230 54.000 0.143 0.000 0.852 22 D CB 1.077 41.904 40.800 0.046 0.000 1.375 22 D HN 0.748 nan 8.370 nan 0.000 0.453 23 G N 0.936 109.787 108.800 0.084 0.000 2.596 23 G HA2 -0.339 3.621 3.960 -0.001 0.000 0.295 23 G HA3 -0.339 3.621 3.960 -0.001 0.000 0.295 23 G C 0.742 175.670 174.900 0.048 0.000 1.240 23 G CA 0.881 46.014 45.100 0.055 0.000 0.985 23 G HN 0.578 nan 8.290 nan 0.000 0.555 24 D N -0.242 120.177 120.400 0.031 0.000 2.144 24 D HA -0.058 4.582 4.640 -0.001 0.000 0.199 24 D C 2.683 178.994 176.300 0.018 0.000 0.984 24 D CA 1.458 55.472 54.000 0.024 0.000 0.834 24 D CB -0.194 40.615 40.800 0.016 0.000 0.955 24 D HN 0.309 nan 8.370 nan 0.000 0.465 25 M N 0.364 119.968 119.600 0.008 0.000 2.073 25 M HA -0.161 4.319 4.480 -0.001 0.000 0.258 25 M C 2.401 178.708 176.300 0.011 0.000 1.070 25 M CA 0.959 56.249 55.300 -0.017 0.000 1.103 25 M CB -0.789 31.793 32.600 -0.031 0.000 1.321 25 M HN 0.117 nan 8.290 nan 0.000 0.405 26 L N 0.316 121.571 121.223 0.052 0.000 2.012 26 L HA -0.289 4.050 4.340 -0.001 0.000 0.210 26 L C 2.337 179.248 176.870 0.068 0.000 1.073 26 L CA 1.772 56.663 54.840 0.085 0.000 0.748 26 L CB -0.349 41.790 42.059 0.133 0.000 0.891 26 L HN 0.263 nan 8.230 nan 0.000 0.431 27 K N -0.952 119.480 120.400 0.054 0.000 2.152 27 K HA -0.154 4.166 4.320 -0.001 0.000 0.206 27 K C 1.857 178.488 176.600 0.052 0.000 1.048 27 K CA 1.934 58.246 56.287 0.042 0.000 0.933 27 K CB -0.229 32.291 32.500 0.032 0.000 0.721 27 K HN 0.443 nan 8.250 nan 0.000 0.447 28 T N 0.418 115.012 114.554 0.066 0.000 2.937 28 T HA -0.059 4.290 4.350 -0.001 0.000 0.260 28 T C 1.979 176.816 174.700 0.228 0.000 1.051 28 T CA 1.266 63.435 62.100 0.115 0.000 1.141 28 T CB 0.098 69.009 68.868 0.072 0.000 0.879 28 T HN 0.200 nan 8.240 nan 0.000 0.459 29 V N -0.452 119.567 119.914 0.175 0.000 2.878 29 V HA 0.102 4.222 4.120 -0.001 0.000 0.250 29 V C 2.311 178.583 176.094 0.297 0.000 1.075 29 V CA 0.468 62.954 62.300 0.310 0.000 1.096 29 V CB -1.014 30.883 31.823 0.122 0.000 0.724 29 V HN 0.232 nan 8.190 nan 0.000 0.467 30 V N 1.248 121.244 119.914 0.137 0.000 2.282 30 V HA -0.163 3.957 4.120 -0.001 0.000 0.249 30 V C 0.499 176.582 176.094 -0.018 0.000 1.057 30 V CA 3.156 65.473 62.300 0.029 0.000 1.032 30 V CB -1.880 29.940 31.823 -0.005 0.000 0.645 30 V HN 0.505 nan 8.190 nan 0.000 0.447 31 P HA -0.162 nan 4.420 nan 0.000 0.218 31 P C 1.280 178.512 177.300 -0.113 0.000 1.148 31 P CA 1.491 64.540 63.100 -0.084 0.000 0.822 31 P CB -0.146 31.437 31.700 -0.195 0.000 0.784 32 Y N -1.175 119.181 120.300 0.093 0.000 2.352 32 Y HA -0.119 4.431 4.550 -0.001 0.000 0.292 32 Y C 2.405 178.356 175.900 0.085 0.000 1.136 32 Y CA 1.454 59.610 58.100 0.094 0.000 1.227 32 Y CB -1.341 37.196 38.460 0.128 0.000 0.991 32 Y HN -0.034 nan 8.280 nan 0.000 0.545 33 T N -1.324 113.313 114.554 0.139 0.000 2.901 33 T HA -0.114 4.235 4.350 -0.001 0.000 0.252 33 T C 2.152 176.772 174.700 -0.133 0.000 1.035 33 T CA 1.305 63.446 62.100 0.068 0.000 1.142 33 T CB -0.393 68.405 68.868 -0.116 0.000 0.869 33 T HN 0.460 nan 8.240 nan 0.000 0.442 34 S N 1.603 117.054 115.700 -0.415 0.000 2.419 34 S HA -0.100 4.369 4.470 -0.001 0.000 0.233 34 S C 1.913 176.412 174.600 -0.168 0.000 1.016 34 S CA 1.242 59.173 58.200 -0.449 0.000 0.974 34 S CB -0.375 62.649 63.200 -0.292 0.000 0.786 34 S HN 0.600 nan 8.310 nan 0.000 0.492 35 E N 0.330 120.374 120.200 -0.259 0.000 2.106 35 E HA -0.078 4.271 4.350 -0.001 0.000 0.192 35 E C 1.491 177.861 176.600 -0.383 0.000 0.984 35 E CA 1.193 57.190 56.400 -0.672 0.000 0.806 35 E CB 0.040 29.490 29.700 -0.416 0.000 0.750 35 E HN 0.533 nan 8.360 nan 0.000 0.458 36 I N -0.275 120.138 120.570 -0.262 0.000 3.039 36 I HA 0.008 4.178 4.170 -0.001 0.000 0.270 36 I C 0.309 176.148 176.117 -0.464 0.000 1.150 36 I CA 0.476 61.545 61.300 -0.386 0.000 1.448 36 I CB -0.649 37.003 38.000 -0.580 0.000 1.197 36 I HN -0.033 nan 8.210 nan 0.000 0.450 37 Y N 0.824 121.097 120.300 -0.044 0.000 2.323 37 Y HA 0.505 5.054 4.550 -0.001 0.000 0.331 37 Y C 1.633 177.587 175.900 0.090 0.000 1.092 37 Y CA -0.221 57.873 58.100 -0.009 0.000 1.150 37 Y CB 1.062 39.515 38.460 -0.011 0.000 1.200 37 Y HN -0.030 nan 8.280 nan 0.000 0.472 38 G N 2.781 111.649 108.800 0.115 0.000 2.394 38 G HA2 -0.012 3.947 3.960 -0.001 0.000 0.215 38 G HA3 -0.012 3.947 3.960 -0.001 0.000 0.215 38 G C 0.367 175.245 174.900 -0.036 0.000 1.165 38 G CA 0.278 45.398 45.100 0.034 0.000 0.784 38 G HN 0.522 nan 8.290 nan 0.000 0.535 39 R N -1.437 118.986 120.500 -0.130 0.000 2.774 39 R HA 0.688 5.027 4.340 -0.001 0.000 0.272 39 R C -1.450 174.655 176.300 -0.326 0.000 1.000 39 R CA -0.469 55.406 56.100 -0.375 0.000 0.906 39 R CB 2.255 32.273 30.300 -0.469 0.000 1.227 39 R HN 0.223 nan 8.270 nan 0.000 0.468 40 A N 1.928 124.557 122.820 -0.317 0.000 2.520 40 A HA 0.519 4.838 4.320 -0.001 0.000 0.298 40 A C -1.143 176.295 177.584 -0.243 0.000 1.051 40 A CA -0.694 51.192 52.037 -0.251 0.000 0.690 40 A CB 1.282 20.331 19.000 0.082 0.000 1.281 40 A HN 0.490 nan 8.150 nan 0.000 0.402 41 I N 2.878 123.315 120.570 -0.222 0.000 2.322 41 I HA 0.168 4.338 4.170 -0.001 0.000 0.292 41 I C -0.147 175.941 176.117 -0.049 0.000 1.060 41 I CA -0.011 61.239 61.300 -0.083 0.000 1.309 41 I CB 0.773 38.788 38.000 0.025 0.000 1.415 41 I HN 0.304 nan 8.210 nan 0.000 0.492 42 V N 7.608 127.514 119.914 -0.013 0.000 2.385 42 V HA 0.213 4.333 4.120 -0.001 0.000 0.269 42 V C 0.780 176.906 176.094 0.052 0.000 1.043 42 V CA -0.612 61.704 62.300 0.026 0.000 0.906 42 V CB 1.052 32.889 31.823 0.024 0.000 0.995 42 V HN 0.568 nan 8.190 nan 0.000 0.467 43 M N 8.076 127.646 119.600 -0.049 0.000 2.240 43 M HA 0.255 4.735 4.480 -0.001 0.000 0.333 43 M C -1.390 175.022 176.300 0.187 0.000 1.110 43 M CA -2.231 53.037 55.300 -0.053 0.000 1.173 43 M CB 0.582 32.954 32.600 -0.380 0.000 1.458 43 M HN 0.334 nan 8.290 nan 0.000 0.458 44 P HA 0.064 nan 4.420 nan 0.000 0.266 44 P C -0.303 177.219 177.300 0.370 0.000 1.381 44 P CA 0.142 63.433 63.100 0.319 0.000 0.940 44 P CB -0.293 31.605 31.700 0.330 0.000 1.435 45 N N 1.398 120.328 118.700 0.383 0.000 3.243 45 N HA 0.048 4.788 4.740 -0.001 0.000 0.310 45 N C -0.040 175.566 175.510 0.159 0.000 1.313 45 N CA -0.028 53.223 53.050 0.336 0.000 1.204 45 N CB -0.805 37.816 38.487 0.224 0.000 1.483 45 N HN 0.173 nan 8.380 nan 0.000 0.553 46 L N -0.182 121.074 121.223 0.055 0.000 2.468 46 L HA 0.330 4.670 4.340 -0.001 0.000 0.254 46 L C 1.798 178.654 176.870 -0.023 0.000 1.171 46 L CA -0.668 54.148 54.840 -0.039 0.000 0.809 46 L CB 0.275 42.221 42.059 -0.188 0.000 1.155 46 L HN 0.207 nan 8.230 nan 0.000 0.473 47 A N 0.631 123.438 122.820 -0.022 0.000 1.915 47 A HA -0.156 4.163 4.320 -0.001 0.000 0.220 47 A C 1.150 178.750 177.584 0.025 0.000 1.198 47 A CA 1.699 53.737 52.037 0.002 0.000 0.647 47 A CB -0.484 18.515 19.000 -0.003 0.000 0.825 47 A HN 0.616 nan 8.150 nan 0.000 0.456 48 S N 1.540 117.228 115.700 -0.020 0.000 2.461 48 S HA 0.461 4.931 4.470 -0.001 0.000 0.322 48 S C -2.599 171.930 174.600 -0.119 0.000 1.063 48 S CA -1.184 56.985 58.200 -0.051 0.000 1.120 48 S CB 1.201 64.374 63.200 -0.046 0.000 0.968 48 S HN 0.355 nan 8.310 nan 0.000 0.467 49 P HA 0.097 nan 4.420 nan 0.000 0.268 49 P C -0.463 176.786 177.300 -0.085 0.000 1.208 49 P CA -0.426 62.556 63.100 -0.197 0.000 0.777 49 P CB 0.428 31.763 31.700 -0.609 0.000 0.875 50 I N 2.979 123.583 120.570 0.056 0.000 2.372 50 I HA 0.025 4.195 4.170 -0.001 0.000 0.298 50 I C 1.480 177.693 176.117 0.161 0.000 1.137 50 I CA 0.779 62.163 61.300 0.140 0.000 1.314 50 I CB -0.842 37.310 38.000 0.254 0.000 1.444 50 I HN 0.469 nan 8.210 nan 0.000 0.541 51 T N 0.228 114.847 114.554 0.107 0.000 3.170 51 T HA 0.192 4.541 4.350 -0.001 0.000 0.288 51 T C 0.464 175.255 174.700 0.150 0.000 0.992 51 T CA -0.253 61.893 62.100 0.077 0.000 0.909 51 T CB 0.080 68.935 68.868 -0.022 0.000 1.133 51 T HN 0.538 nan 8.240 nan 0.000 0.530 52 T N -1.733 112.972 114.554 0.251 0.000 2.916 52 T HA 0.574 4.923 4.350 -0.001 0.000 0.305 52 T C 1.057 175.922 174.700 0.275 0.000 1.119 52 T CA -0.522 61.726 62.100 0.247 0.000 1.008 52 T CB 1.717 70.655 68.868 0.116 0.000 1.129 52 T HN -0.191 nan 8.240 nan 0.000 0.480 53 V N 1.268 121.277 119.914 0.158 0.000 2.332 53 V HA -0.165 3.955 4.120 -0.001 0.000 0.248 53 V C 2.369 178.418 176.094 -0.074 0.000 1.055 53 V CA 2.151 64.384 62.300 -0.112 0.000 1.038 53 V CB -0.738 31.038 31.823 -0.079 0.000 0.651 53 V HN 0.897 nan 8.190 nan 0.000 0.450 54 D N 0.400 120.800 120.400 0.001 0.000 2.097 54 D HA -0.127 4.513 4.640 -0.001 0.000 0.195 54 D C 2.258 178.574 176.300 0.026 0.000 0.989 54 D CA 1.753 55.756 54.000 0.006 0.000 0.827 54 D CB -0.416 40.394 40.800 0.018 0.000 0.966 54 D HN 0.437 nan 8.370 nan 0.000 0.456 55 A N 0.999 123.853 122.820 0.056 0.000 1.902 55 A HA -0.073 4.247 4.320 -0.001 0.000 0.217 55 A C 2.311 179.968 177.584 0.122 0.000 1.181 55 A CA 2.339 54.423 52.037 0.078 0.000 0.623 55 A CB -0.739 18.307 19.000 0.078 0.000 0.818 55 A HN 0.241 nan 8.150 nan 0.000 0.443 56 A N -0.011 122.880 122.820 0.118 0.000 1.877 56 A HA -0.096 4.224 4.320 -0.001 0.000 0.216 56 A C 2.135 179.748 177.584 0.047 0.000 1.186 56 A CA 1.548 53.658 52.037 0.121 0.000 0.620 56 A CB -0.610 18.339 19.000 -0.085 0.000 0.822 56 A HN 0.504 nan 8.150 nan 0.000 0.443 57 I N -0.317 120.237 120.570 -0.028 0.000 2.179 57 I HA -0.292 3.878 4.170 -0.001 0.000 0.242 57 I C 2.993 179.125 176.117 0.025 0.000 1.088 57 I CA 1.144 62.426 61.300 -0.030 0.000 1.357 57 I CB -0.398 37.573 38.000 -0.049 0.000 1.051 57 I HN 0.369 nan 8.210 nan 0.000 0.409 58 A N 0.040 122.894 122.820 0.057 0.000 1.933 58 A HA -0.278 4.041 4.320 -0.001 0.000 0.218 58 A C 2.308 179.983 177.584 0.151 0.000 1.175 58 A CA 1.532 53.617 52.037 0.080 0.000 0.628 58 A CB -0.953 18.090 19.000 0.071 0.000 0.814 58 A HN 0.510 nan 8.150 nan 0.000 0.444 59 Y N 0.576 120.892 120.300 0.027 0.000 2.200 59 Y HA -0.162 4.388 4.550 -0.001 0.000 0.290 59 Y C 2.441 178.366 175.900 0.041 0.000 1.137 59 Y CA 1.718 59.844 58.100 0.044 0.000 1.163 59 Y CB -0.631 37.869 38.460 0.066 0.000 0.988 59 Y HN 0.377 nan 8.280 nan 0.000 0.518 60 R N -0.109 120.389 120.500 -0.003 0.000 2.091 60 R HA -0.263 4.077 4.340 -0.001 0.000 0.238 60 R C 2.301 178.559 176.300 -0.070 0.000 1.136 60 R CA 2.030 58.063 56.100 -0.112 0.000 0.959 60 R CB -0.331 29.922 30.300 -0.078 0.000 0.856 60 R HN 0.314 nan 8.270 nan 0.000 0.437 61 Q N 0.519 120.310 119.800 -0.015 0.000 2.119 61 Q HA -0.081 4.258 4.340 -0.001 0.000 0.201 61 Q C 1.916 177.924 176.000 0.013 0.000 0.972 61 Q CA 1.656 57.458 55.803 -0.002 0.000 0.847 61 Q CB 0.014 28.757 28.738 0.008 0.000 0.903 61 Q HN 0.337 nan 8.270 nan 0.000 0.433 62 R N -0.448 120.077 120.500 0.041 0.000 2.096 62 R HA -0.070 4.269 4.340 -0.001 0.000 0.235 62 R C 2.292 178.609 176.300 0.029 0.000 1.127 62 R CA 1.494 57.633 56.100 0.064 0.000 0.968 62 R CB -0.396 29.994 30.300 0.151 0.000 0.861 62 R HN 0.341 nan 8.270 nan 0.000 0.440 63 I N 0.909 121.457 120.570 -0.037 0.000 2.179 63 I HA -0.300 3.870 4.170 -0.001 0.000 0.242 63 I C 2.268 178.404 176.117 0.031 0.000 1.088 63 I CA 1.347 62.625 61.300 -0.037 0.000 1.357 63 I CB -0.272 37.648 38.000 -0.133 0.000 1.051 63 I HN 0.132 nan 8.210 nan 0.000 0.409 64 L N 0.257 121.492 121.223 0.019 0.000 2.079 64 L HA -0.253 4.086 4.340 -0.001 0.000 0.210 64 L C 2.110 178.995 176.870 0.024 0.000 1.081 64 L CA 1.206 56.068 54.840 0.036 0.000 0.752 64 L CB -0.778 41.284 42.059 0.004 0.000 0.896 64 L HN 0.281 nan 8.230 nan 0.000 0.433 65 D N 0.332 120.741 120.400 0.015 0.000 2.182 65 D HA -0.159 4.480 4.640 -0.001 0.000 0.201 65 D C 2.000 178.301 176.300 0.002 0.000 0.986 65 D CA 1.522 55.528 54.000 0.009 0.000 0.847 65 D CB 0.047 40.856 40.800 0.016 0.000 0.942 65 D HN 0.351 nan 8.370 nan 0.000 0.467 66 A N 0.162 122.987 122.820 0.008 0.000 2.275 66 A HA 0.158 4.477 4.320 -0.001 0.000 0.212 66 A C 0.840 178.404 177.584 -0.034 0.000 1.201 66 A CA -0.142 51.892 52.037 -0.005 0.000 0.843 66 A CB 0.332 19.341 19.000 0.015 0.000 0.873 66 A HN 0.012 nan 8.150 nan 0.000 0.492 67 V N 2.499 122.399 119.914 -0.023 0.000 2.470 67 V HA 0.166 4.286 4.120 -0.001 0.000 0.276 67 V C -2.110 173.879 176.094 -0.175 0.000 1.040 67 V CA -1.281 60.984 62.300 -0.059 0.000 1.008 67 V CB 0.639 32.502 31.823 0.068 0.000 0.990 67 V HN 0.268 nan 8.190 nan 0.000 0.477 68 P HA 0.166 nan 4.420 nan 0.000 0.270 68 P C -0.260 176.818 177.300 -0.371 0.000 1.223 68 P CA -0.163 62.664 63.100 -0.455 0.000 0.785 68 P CB 0.447 31.721 31.700 -0.709 0.000 0.923 69 A N 2.029 124.734 122.820 -0.192 0.000 2.545 69 A HA 0.399 4.718 4.320 -0.001 0.000 0.253 69 A C 1.465 179.039 177.584 -0.016 0.000 1.074 69 A CA 0.886 52.876 52.037 -0.079 0.000 0.760 69 A CB -1.538 17.434 19.000 -0.045 0.000 1.005 69 A HN 0.872 nan 8.150 nan 0.000 0.506 70 G N 1.829 110.656 108.800 0.046 0.000 2.195 70 G HA2 -0.189 3.771 3.960 -0.001 0.000 0.224 70 G HA3 -0.189 3.771 3.960 -0.001 0.000 0.224 70 G C 0.135 175.158 174.900 0.205 0.000 0.990 70 G CA 0.282 45.449 45.100 0.112 0.000 0.639 70 G HN 1.031 nan 8.290 nan 0.000 0.514 71 H N 1.550 120.627 119.070 0.013 0.000 2.819 71 H HA 0.276 4.831 4.556 -0.001 0.000 0.303 71 H C -0.670 174.695 175.328 0.061 0.000 1.058 71 H CA -0.412 55.651 56.048 0.026 0.000 1.471 71 H CB 0.775 30.544 29.762 0.012 0.000 1.480 71 H HN 0.078 nan 8.280 nan 0.000 0.517 72 D N 4.807 125.291 120.400 0.139 0.000 2.564 72 D HA 0.039 4.679 4.640 -0.001 0.000 0.226 72 D C -0.565 175.815 176.300 0.133 0.000 1.149 72 D CA 0.092 54.150 54.000 0.096 0.000 0.994 72 D CB -0.317 40.502 40.800 0.032 0.000 1.029 72 D HN 0.314 nan 8.370 nan 0.000 0.517 73 F N 0.878 120.830 119.950 0.004 0.000 2.458 73 F HA 0.379 4.906 4.527 -0.001 0.000 0.336 73 F C -0.350 175.426 175.800 -0.040 0.000 1.114 73 F CA -0.508 57.483 58.000 -0.015 0.000 0.987 73 F CB 1.692 40.707 39.000 0.026 0.000 1.130 73 F HN -0.237 nan 8.300 nan 0.000 0.458 74 T N 7.838 121.861 114.554 -0.886 0.000 2.791 74 T HA 0.373 4.723 4.350 -0.001 0.000 0.288 74 T C -2.826 171.202 174.700 -1.119 0.000 0.999 74 T CA -1.325 60.307 62.100 -0.780 0.000 0.952 74 T CB 1.378 69.993 68.868 -0.421 0.000 0.938 74 T HN 0.316 nan 8.240 nan 0.000 0.444 75 P HA 0.335 nan 4.420 nan 0.000 0.281 75 P C -0.875 176.237 177.300 -0.312 0.000 1.252 75 P CA -0.498 62.278 63.100 -0.540 0.000 0.778 75 P CB 0.827 32.379 31.700 -0.246 0.000 0.895 76 L N 4.208 125.292 121.223 -0.232 0.000 2.280 76 L HA 0.391 4.731 4.340 -0.001 0.000 0.287 76 L C 0.723 177.585 176.870 -0.013 0.000 1.023 76 L CA -0.730 54.040 54.840 -0.117 0.000 0.819 76 L CB 0.834 42.818 42.059 -0.125 0.000 1.212 76 L HN 0.179 nan 8.230 nan 0.000 0.420 77 M N 2.418 122.050 119.600 0.053 0.000 2.288 77 M HA 0.407 4.886 4.480 -0.001 0.000 0.334 77 M C 0.353 176.837 176.300 0.306 0.000 1.150 77 M CA -0.280 55.119 55.300 0.166 0.000 1.118 77 M CB 1.091 33.789 32.600 0.162 0.000 1.501 77 M HN 0.567 nan 8.290 nan 0.000 0.462 78 T N -1.657 113.087 114.554 0.317 0.000 2.908 78 T HA 0.542 4.891 4.350 -0.001 0.000 0.290 78 T C -0.579 174.216 174.700 0.158 0.000 1.034 78 T CA -0.879 61.359 62.100 0.229 0.000 1.010 78 T CB 1.960 70.888 68.868 0.101 0.000 1.068 78 T HN 0.779 nan 8.240 nan 0.000 0.481 79 C N 2.817 121.957 119.300 -0.265 0.000 2.341 79 C HA 0.568 5.027 4.460 -0.001 0.000 0.338 79 C C -0.243 174.693 174.990 -0.090 0.000 1.257 79 C CA -0.888 57.842 59.018 -0.479 0.000 1.883 79 C CB -0.801 26.286 27.740 -1.089 0.000 2.334 79 C HN 0.952 nan 8.230 nan 0.000 0.524 80 Y N 6.401 126.660 120.300 -0.068 0.000 2.404 80 Y HA 0.461 5.011 4.550 -0.001 0.000 0.344 80 Y C 0.122 176.016 175.900 -0.010 0.000 0.995 80 Y CA -0.502 57.623 58.100 0.042 0.000 1.201 80 Y CB 0.441 38.947 38.460 0.077 0.000 1.151 80 Y HN 0.610 nan 8.280 nan 0.000 0.517 81 L N 6.911 128.254 121.223 0.200 0.000 2.410 81 L HA 0.219 4.558 4.340 -0.001 0.000 0.273 81 L C 0.398 177.428 176.870 0.266 0.000 1.144 81 L CA 0.104 55.030 54.840 0.143 0.000 0.863 81 L CB 0.376 42.459 42.059 0.041 0.000 1.140 81 L HN 0.712 nan 8.230 nan 0.000 0.463 82 T N -2.556 112.087 114.554 0.148 0.000 2.883 82 T HA 0.277 4.626 4.350 -0.001 0.000 0.296 82 T C 0.382 175.119 174.700 0.061 0.000 1.117 82 T CA -0.851 61.316 62.100 0.112 0.000 1.006 82 T CB 1.924 70.808 68.868 0.027 0.000 1.191 82 T HN 0.389 nan 8.240 nan 0.000 0.508 83 D N 0.993 121.425 120.400 0.053 0.000 2.144 83 D HA -0.070 4.570 4.640 -0.001 0.000 0.199 83 D C 2.202 178.516 176.300 0.022 0.000 0.984 83 D CA 1.996 56.018 54.000 0.037 0.000 0.834 83 D CB -0.230 40.592 40.800 0.036 0.000 0.955 83 D HN 0.694 nan 8.370 nan 0.000 0.465 84 S N -0.296 115.412 115.700 0.013 0.000 2.558 84 S HA 0.026 4.495 4.470 -0.001 0.000 0.217 84 S C 0.810 175.412 174.600 0.004 0.000 0.975 84 S CA -0.501 57.703 58.200 0.006 0.000 0.912 84 S CB -0.239 62.959 63.200 -0.003 0.000 0.776 84 S HN 0.127 nan 8.310 nan 0.000 0.526 85 L N 3.398 124.624 121.223 0.006 0.000 2.540 85 L HA 0.289 4.628 4.340 -0.001 0.000 0.276 85 L C -0.132 176.745 176.870 0.011 0.000 1.212 85 L CA 0.361 55.206 54.840 0.007 0.000 0.893 85 L CB 0.190 42.252 42.059 0.005 0.000 1.138 85 L HN 0.105 nan 8.230 nan 0.000 0.491 86 D N 3.820 124.232 120.400 0.020 0.000 2.277 86 D HA 0.240 4.879 4.640 -0.001 0.000 0.249 86 D C 0.870 177.185 176.300 0.026 0.000 1.134 86 D CA 0.476 54.491 54.000 0.024 0.000 0.863 86 D CB 1.905 42.725 40.800 0.033 0.000 1.143 86 D HN 0.769 nan 8.370 nan 0.000 0.458 87 A N 4.332 127.162 122.820 0.017 0.000 1.986 87 A HA -0.222 4.098 4.320 -0.001 0.000 0.220 87 A C 1.625 179.230 177.584 0.034 0.000 1.171 87 A CA 1.443 53.487 52.037 0.011 0.000 0.640 87 A CB -0.180 18.822 19.000 0.002 0.000 0.811 87 A HN 0.613 nan 8.150 nan 0.000 0.451 88 D N -0.881 119.548 120.400 0.048 0.000 2.219 88 D HA -0.096 4.543 4.640 -0.001 0.000 0.205 88 D C 1.854 178.214 176.300 0.101 0.000 0.970 88 D CA 1.458 55.501 54.000 0.073 0.000 0.851 88 D CB -0.154 40.684 40.800 0.063 0.000 0.943 88 D HN 0.645 nan 8.370 nan 0.000 0.488 89 E N 0.359 120.619 120.200 0.100 0.000 2.046 89 E HA -0.101 4.248 4.350 -0.001 0.000 0.190 89 E C 1.906 178.644 176.600 0.230 0.000 0.982 89 E CA 0.355 56.843 56.400 0.148 0.000 0.800 89 E CB -0.293 29.485 29.700 0.131 0.000 0.756 89 E HN 0.113 nan 8.360 nan 0.000 0.449 90 L N 1.351 122.665 121.223 0.153 0.000 2.046 90 L HA -0.134 4.205 4.340 -0.001 0.000 0.208 90 L C 2.226 179.220 176.870 0.207 0.000 1.077 90 L CA 2.394 57.320 54.840 0.142 0.000 0.747 90 L CB -0.778 41.254 42.059 -0.045 0.000 0.896 90 L HN 0.328 nan 8.230 nan 0.000 0.432 91 E N -0.585 119.686 120.200 0.119 0.000 2.085 91 E HA -0.307 4.043 4.350 -0.001 0.000 0.194 91 E C 2.452 179.160 176.600 0.179 0.000 0.994 91 E CA 1.353 57.807 56.400 0.090 0.000 0.801 91 E CB -0.225 29.533 29.700 0.096 0.000 0.743 91 E HN 0.496 nan 8.360 nan 0.000 0.453 92 R N -0.368 120.263 120.500 0.218 0.000 2.075 92 R HA -0.085 4.254 4.340 -0.001 0.000 0.232 92 R C 2.388 178.798 176.300 0.183 0.000 1.126 92 R CA 1.469 57.699 56.100 0.216 0.000 0.963 92 R CB -0.497 29.893 30.300 0.150 0.000 0.858 92 R HN 0.286 nan 8.270 nan 0.000 0.435 93 G N 0.008 108.941 108.800 0.221 0.000 2.422 93 G HA2 -0.294 3.666 3.960 -0.001 0.000 0.218 93 G HA3 -0.294 3.666 3.960 -0.001 0.000 0.218 93 G C 1.201 176.206 174.900 0.174 0.000 1.146 93 G CA 0.473 45.622 45.100 0.081 0.000 0.769 93 G HN 0.373 nan 8.290 nan 0.000 0.547 94 F N 1.104 121.146 119.950 0.153 0.000 2.113 94 F HA 0.008 4.534 4.527 -0.001 0.000 0.297 94 F C 2.723 178.524 175.800 0.001 0.000 1.103 94 F CA 1.526 59.559 58.000 0.055 0.000 1.248 94 F CB -0.285 38.681 39.000 -0.056 0.000 0.999 94 F HN 0.160 nan 8.300 nan 0.000 0.475 95 H N 0.399 119.534 119.070 0.108 0.000 2.387 95 H HA -0.103 4.453 4.556 -0.001 0.000 0.299 95 H C 1.764 177.035 175.328 -0.096 0.000 1.099 95 H CA 1.801 57.830 56.048 -0.032 0.000 1.315 95 H CB -0.523 29.273 29.762 0.057 0.000 1.380 95 H HN 0.481 nan 8.280 nan 0.000 0.513 96 E N -0.250 119.984 120.200 0.056 0.000 2.502 96 E HA 0.076 4.425 4.350 -0.001 0.000 0.194 96 E C 1.125 177.675 176.600 -0.082 0.000 1.062 96 E CA 0.303 56.692 56.400 -0.018 0.000 0.867 96 E CB 0.259 29.946 29.700 -0.022 0.000 0.888 96 E HN 0.567 nan 8.360 nan 0.000 0.510 97 G N 0.797 109.519 108.800 -0.129 0.000 2.155 97 G HA2 -0.306 3.654 3.960 -0.001 0.000 0.257 97 G HA3 -0.306 3.654 3.960 -0.001 0.000 0.257 97 G C 0.944 175.772 174.900 -0.121 0.000 0.983 97 G CA 0.477 45.488 45.100 -0.148 0.000 0.676 97 G HN 0.264 nan 8.290 nan 0.000 0.528 98 V N -0.729 119.097 119.914 -0.146 0.000 2.426 98 V HA 0.312 4.432 4.120 -0.001 0.000 0.242 98 V C 1.177 177.165 176.094 -0.177 0.000 1.036 98 V CA 1.299 63.456 62.300 -0.239 0.000 1.044 98 V CB -0.296 31.277 31.823 -0.416 0.000 0.688 98 V HN 0.246 nan 8.190 nan 0.000 0.462 99 F N 0.477 120.475 119.950 0.080 0.000 2.410 99 F HA 0.398 4.925 4.527 -0.001 0.000 0.349 99 F C 1.315 177.238 175.800 0.206 0.000 1.117 99 F CA -0.491 57.594 58.000 0.141 0.000 1.104 99 F CB 1.092 40.197 39.000 0.174 0.000 1.122 99 F HN -0.198 nan 8.300 nan 0.000 0.483 100 T N 1.686 116.471 114.554 0.385 0.000 3.044 100 T HA 0.481 4.831 4.350 -0.001 0.000 0.255 100 T C 0.550 175.505 174.700 0.425 0.000 1.073 100 T CA 0.901 63.217 62.100 0.359 0.000 1.125 100 T CB 0.128 69.145 68.868 0.249 0.000 0.908 100 T HN 0.639 nan 8.240 nan 0.000 0.480 101 A N -0.088 122.927 122.820 0.324 0.000 2.564 101 A HA 0.874 5.193 4.320 -0.001 0.000 0.291 101 A C -1.519 176.091 177.584 0.043 0.000 1.102 101 A CA -0.383 51.764 52.037 0.184 0.000 0.660 101 A CB 0.591 19.741 19.000 0.251 0.000 1.283 101 A HN 0.345 nan 8.150 nan 0.000 0.430 105 Y N 4.414 124.626 120.300 -0.147 0.000 2.374 105 Y HA 0.654 5.203 4.550 -0.001 0.000 0.322 105 Y C -1.787 174.085 175.900 -0.048 0.000 1.275 105 Y CA -1.814 56.207 58.100 -0.131 0.000 1.307 105 Y CB 0.454 38.796 38.460 -0.197 0.000 1.282 105 Y HN 0.465 nan 8.280 nan 0.000 0.509 106 P HA 0.037 nan 4.420 nan 0.000 0.264 106 P C -1.053 176.310 177.300 0.105 0.000 1.183 106 P CA 0.093 63.240 63.100 0.079 0.000 0.763 106 P CB 0.379 32.078 31.700 -0.002 0.000 0.807 107 A N 3.196 126.087 122.820 0.119 0.000 2.371 107 A HA 0.373 4.692 4.320 -0.001 0.000 0.257 107 A C 0.202 177.835 177.584 0.081 0.000 1.089 107 A CA -0.119 51.984 52.037 0.109 0.000 0.794 107 A CB 0.015 19.087 19.000 0.119 0.000 1.029 107 A HN 0.717 nan 8.150 nan 0.000 0.488 108 N N 0.804 119.557 118.700 0.089 0.000 2.503 108 N HA 0.336 5.075 4.740 -0.001 0.000 0.287 108 N C 0.352 175.912 175.510 0.083 0.000 1.096 108 N CA 0.051 53.153 53.050 0.086 0.000 0.936 108 N CB 1.730 40.253 38.487 0.059 0.000 1.570 108 N HN 0.602 nan 8.380 nan 0.000 0.504 109 A N 2.000 124.874 122.820 0.089 0.000 2.131 109 A HA -0.127 4.193 4.320 -0.001 0.000 0.220 109 A C 1.651 179.264 177.584 0.049 0.000 1.158 109 A CA 2.189 54.264 52.037 0.064 0.000 0.665 109 A CB -0.593 18.442 19.000 0.057 0.000 0.795 109 A HN 0.793 nan 8.150 nan 0.000 0.460 110 T N -4.517 110.065 114.554 0.047 0.000 3.069 110 T HA 0.194 4.543 4.350 -0.001 0.000 0.252 110 T C 0.737 175.455 174.700 0.030 0.000 1.053 110 T CA 0.581 62.701 62.100 0.033 0.000 0.964 110 T CB -0.471 68.414 68.868 0.027 0.000 1.005 110 T HN 0.218 nan 8.240 nan 0.000 0.532 111 T N 3.239 117.817 114.554 0.041 0.000 2.930 111 T HA 0.130 4.479 4.350 -0.001 0.000 0.306 111 T C 0.264 174.992 174.700 0.047 0.000 1.045 111 T CA -0.497 61.629 62.100 0.044 0.000 1.134 111 T CB 0.035 68.945 68.868 0.070 0.000 0.961 111 T HN 0.445 nan 8.240 nan 0.000 0.545 112 N N 2.510 121.238 118.700 0.046 0.000 2.492 112 N HA -0.039 4.700 4.740 -0.001 0.000 0.262 112 N C 1.524 177.085 175.510 0.085 0.000 1.202 112 N CA 0.496 53.586 53.050 0.065 0.000 0.926 112 N CB 1.030 39.563 38.487 0.077 0.000 1.078 112 N HN 0.751 nan 8.380 nan 0.000 0.454 113 S N 1.582 117.318 115.700 0.059 0.000 2.442 113 S HA -0.169 4.300 4.470 -0.001 0.000 0.236 113 S C 1.644 176.252 174.600 0.013 0.000 1.007 113 S CA 1.323 59.547 58.200 0.040 0.000 0.965 113 S CB -0.367 62.849 63.200 0.028 0.000 0.773 113 S HN 0.657 nan 8.310 nan 0.000 0.504 114 S N -0.106 115.596 115.700 0.003 0.000 2.548 114 S HA 0.185 4.655 4.470 -0.001 0.000 0.215 114 S C 0.938 175.318 174.600 -0.367 0.000 0.976 114 S CA -0.010 58.109 58.200 -0.134 0.000 0.908 114 S CB -0.467 62.653 63.200 -0.134 0.000 0.781 114 S HN 0.701 nan 8.310 nan 0.000 0.519 115 H N 0.326 119.322 119.070 -0.123 0.000 2.893 115 H HA 0.571 5.126 4.556 -0.001 0.000 0.270 115 H C 0.924 176.157 175.328 -0.157 0.000 1.095 115 H CA 0.322 56.237 56.048 -0.223 0.000 1.186 115 H CB 1.244 30.907 29.762 -0.165 0.000 1.562 115 H HN 0.550 nan 8.280 nan 0.000 0.536 116 G N -0.238 108.613 108.800 0.086 0.000 2.340 116 G HA2 0.377 4.336 3.960 -0.001 0.000 0.299 116 G HA3 0.377 4.336 3.960 -0.001 0.000 0.299 116 G C -1.511 173.489 174.900 0.166 0.000 1.291 116 G CA -0.272 44.967 45.100 0.231 0.000 0.841 116 G HN 0.247 nan 8.290 nan 0.000 0.500 117 V N -1.599 118.419 119.914 0.172 0.000 2.630 117 V HA 0.799 4.919 4.120 -0.001 0.000 0.305 117 V C 1.129 177.283 176.094 0.099 0.000 1.046 117 V CA 0.558 62.929 62.300 0.118 0.000 0.934 117 V CB 1.141 33.031 31.823 0.112 0.000 1.003 117 V HN 1.413 nan 8.190 nan 0.000 0.451 118 T N -0.241 114.359 114.554 0.077 0.000 3.044 118 T HA 0.290 4.639 4.350 -0.001 0.000 0.255 118 T C 0.740 175.483 174.700 0.072 0.000 1.073 118 T CA 0.683 62.825 62.100 0.071 0.000 1.125 118 T CB -0.238 68.662 68.868 0.055 0.000 0.908 118 T HN 1.623 nan 8.240 nan 0.000 0.480 119 S N -0.936 114.801 115.700 0.062 0.000 2.578 119 S HA 0.472 4.942 4.470 -0.001 0.000 0.272 119 S C 0.462 175.084 174.600 0.037 0.000 1.145 119 S CA -0.461 57.770 58.200 0.051 0.000 0.835 119 S CB 1.421 64.642 63.200 0.035 0.000 1.104 119 S HN -0.119 nan 8.310 nan 0.000 0.458 120 V N 1.384 121.311 119.914 0.022 0.000 2.407 120 V HA -0.140 3.979 4.120 -0.001 0.000 0.248 120 V C 2.111 178.204 176.094 -0.002 0.000 1.055 120 V CA 2.323 64.626 62.300 0.005 0.000 1.049 120 V CB -0.904 30.905 31.823 -0.024 0.000 0.662 120 V HN 0.925 nan 8.190 nan 0.000 0.455 121 D N 0.647 121.044 120.400 -0.004 0.000 2.133 121 D HA -0.174 4.465 4.640 -0.001 0.000 0.195 121 D C 2.218 178.518 176.300 0.000 0.000 0.997 121 D CA 1.744 55.741 54.000 -0.006 0.000 0.840 121 D CB -0.299 40.498 40.800 -0.005 0.000 0.947 121 D HN 0.463 nan 8.370 nan 0.000 0.452 122 A N 0.747 123.573 122.820 0.010 0.000 2.019 122 A HA -0.104 4.215 4.320 -0.001 0.000 0.219 122 A C 2.035 179.626 177.584 0.012 0.000 1.164 122 A CA 1.012 53.057 52.037 0.014 0.000 0.644 122 A CB -0.617 18.397 19.000 0.024 0.000 0.805 122 A HN 0.470 nan 8.150 nan 0.000 0.449 123 I N -5.185 115.391 120.570 0.010 0.000 3.856 123 I HA 0.353 4.523 4.170 -0.001 0.000 0.330 123 I C 1.412 177.524 176.117 -0.008 0.000 1.546 123 I CA -0.131 61.172 61.300 0.005 0.000 1.132 123 I CB 0.339 38.346 38.000 0.013 0.000 1.157 123 I HN 0.037 nan 8.210 nan 0.000 0.440 124 M N 2.696 122.290 119.600 -0.011 0.000 2.159 124 M HA 0.076 4.556 4.480 -0.001 0.000 0.263 124 M C -1.007 175.280 176.300 -0.022 0.000 1.063 124 M CA 1.851 57.139 55.300 -0.019 0.000 1.110 124 M CB -1.260 31.328 32.600 -0.019 0.000 1.374 124 M HN 0.108 nan 8.290 nan 0.000 0.411 125 P HA -0.099 nan 4.420 nan 0.000 0.217 125 P C 1.759 179.046 177.300 -0.023 0.000 1.150 125 P CA 1.209 64.299 63.100 -0.016 0.000 0.832 125 P CB -0.117 31.578 31.700 -0.008 0.000 0.787 126 V N -0.554 119.345 119.914 -0.024 0.000 2.379 126 V HA -0.188 3.931 4.120 -0.001 0.000 0.245 126 V C 2.463 178.524 176.094 -0.055 0.000 1.044 126 V CA 1.470 63.747 62.300 -0.037 0.000 1.036 126 V CB -1.243 30.560 31.823 -0.033 0.000 0.664 126 V HN 0.044 nan 8.190 nan 0.000 0.453 127 L N -0.225 120.969 121.223 -0.049 0.000 2.042 127 L HA -0.215 4.125 4.340 -0.001 0.000 0.210 127 L C 2.572 179.402 176.870 -0.066 0.000 1.076 127 L CA 1.772 56.576 54.840 -0.059 0.000 0.749 127 L CB -0.669 41.362 42.059 -0.047 0.000 0.893 127 L HN 0.392 nan 8.230 nan 0.000 0.432 128 E N -0.298 119.870 120.200 -0.054 0.000 2.106 128 E HA -0.246 4.103 4.350 -0.001 0.000 0.192 128 E C 2.235 178.800 176.600 -0.058 0.000 0.984 128 E CA 0.803 57.172 56.400 -0.053 0.000 0.806 128 E CB -0.028 29.649 29.700 -0.039 0.000 0.750 128 E HN 0.216 nan 8.360 nan 0.000 0.458 129 R N 0.935 121.400 120.500 -0.058 0.000 2.092 129 R HA -0.051 4.288 4.340 -0.001 0.000 0.231 129 R C 2.043 178.275 176.300 -0.114 0.000 1.119 129 R CA 1.394 57.455 56.100 -0.064 0.000 0.970 129 R CB -0.175 30.095 30.300 -0.050 0.000 0.864 129 R HN 0.138 nan 8.270 nan 0.000 0.440 130 M N -0.232 119.285 119.600 -0.138 0.000 2.175 130 M HA -0.114 4.365 4.480 -0.001 0.000 0.264 130 M C 2.175 178.368 176.300 -0.177 0.000 1.063 130 M CA 1.884 57.061 55.300 -0.206 0.000 1.119 130 M CB -0.280 32.211 32.600 -0.181 0.000 1.377 130 M HN 0.265 nan 8.290 nan 0.000 0.415 131 E N 0.956 121.084 120.200 -0.119 0.000 2.072 131 E HA -0.237 4.112 4.350 -0.001 0.000 0.191 131 E C 2.027 178.578 176.600 -0.081 0.000 0.985 131 E CA 1.211 57.553 56.400 -0.097 0.000 0.801 131 E CB 0.051 29.698 29.700 -0.088 0.000 0.750 131 E HN 0.376 nan 8.360 nan 0.000 0.452 132 K N 0.411 120.768 120.400 -0.072 0.000 2.032 132 K HA -0.152 4.168 4.320 -0.001 0.000 0.209 132 K C 2.105 178.685 176.600 -0.034 0.000 1.048 132 K CA 1.389 57.652 56.287 -0.041 0.000 0.927 132 K CB -0.074 32.411 32.500 -0.025 0.000 0.712 132 K HN 0.201 nan 8.250 nan 0.000 0.441 133 L N -0.740 120.431 121.223 -0.086 0.000 2.418 133 L HA 0.129 4.469 4.340 -0.001 0.000 0.218 133 L C 1.117 177.921 176.870 -0.110 0.000 1.125 133 L CA 0.532 55.320 54.840 -0.087 0.000 0.835 133 L CB 0.147 42.066 42.059 -0.232 0.000 0.953 133 L HN 0.608 nan 8.230 nan 0.000 0.454 134 G N 1.057 109.756 108.800 -0.168 0.000 2.142 134 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.225 134 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.225 134 G C 0.080 174.819 174.900 -0.269 0.000 1.015 134 G CA -0.421 44.603 45.100 -0.127 0.000 0.716 134 G HN 0.243 nan 8.290 nan 0.000 0.508 135 I N 1.495 121.758 120.570 -0.511 0.000 2.352 135 I HA 0.252 4.421 4.170 -0.001 0.000 0.290 135 I C -1.788 174.178 176.117 -0.251 0.000 1.036 135 I CA -2.199 58.752 61.300 -0.582 0.000 1.336 135 I CB 1.137 38.692 38.000 -0.741 0.000 1.407 135 I HN -0.106 nan 8.210 nan 0.000 0.497 136 P HA 0.086 nan 4.420 nan 0.000 0.271 136 P C -0.754 176.507 177.300 -0.065 0.000 1.216 136 P CA -0.361 62.674 63.100 -0.108 0.000 0.776 136 P CB 0.687 32.279 31.700 -0.181 0.000 0.881 137 L N 4.518 125.717 121.223 -0.041 0.000 2.265 137 L HA 0.340 4.679 4.340 -0.001 0.000 0.289 137 L C -1.035 175.815 176.870 -0.033 0.000 1.033 137 L CA -0.165 54.647 54.840 -0.047 0.000 0.814 137 L CB 0.041 42.073 42.059 -0.044 0.000 1.203 137 L HN 0.185 nan 8.230 nan 0.000 0.423 138 L N 6.226 127.413 121.223 -0.060 0.000 2.275 138 L HA 0.569 4.908 4.340 -0.001 0.000 0.288 138 L C -0.644 176.131 176.870 -0.159 0.000 1.046 138 L CA -0.819 53.972 54.840 -0.081 0.000 0.805 138 L CB 1.469 43.477 42.059 -0.085 0.000 1.193 138 L HN 0.315 nan 8.230 nan 0.000 0.426 139 V N 1.950 121.770 119.914 -0.156 0.000 2.487 139 V HA 0.174 4.294 4.120 -0.001 0.000 0.298 139 V C -0.370 175.575 176.094 -0.248 0.000 1.028 139 V CA -0.638 61.537 62.300 -0.207 0.000 0.860 139 V CB 1.607 33.314 31.823 -0.194 0.000 0.991 139 V HN 0.687 nan 8.190 nan 0.000 0.427 140 H N 3.577 122.429 119.070 -0.363 0.000 2.969 140 H HA 0.463 5.018 4.556 -0.001 0.000 0.269 140 H C 0.841 175.891 175.328 -0.464 0.000 1.223 140 H CA -0.142 55.774 56.048 -0.220 0.000 1.400 140 H CB 0.647 30.344 29.762 -0.109 0.000 1.500 140 H HN 0.798 nan 8.280 nan 0.000 0.486 141 G N 5.139 113.615 108.800 -0.539 0.000 2.985 141 G HA2 0.141 4.101 3.960 -0.001 0.000 0.282 141 G HA3 0.141 4.101 3.960 -0.001 0.000 0.282 141 G C -0.577 173.813 174.900 -0.851 0.000 0.791 141 G CA -0.399 43.874 45.100 -1.379 0.000 1.934 141 G HN 0.704 nan 8.290 nan 0.000 0.563 142 E N 0.040 119.881 120.200 -0.597 0.000 2.356 142 E HA 0.366 4.715 4.350 -0.001 0.000 0.275 142 E C -0.538 176.140 176.600 0.129 0.000 0.904 142 E CA -0.980 55.393 56.400 -0.044 0.000 0.757 142 E CB 2.909 32.661 29.700 0.086 0.000 1.232 142 E HN 0.233 nan 8.360 nan 0.000 0.442 143 V N -0.615 119.404 119.914 0.174 0.000 2.567 143 V HA 0.496 4.616 4.120 -0.001 0.000 0.289 143 V C 0.527 176.535 176.094 -0.143 0.000 1.049 143 V CA -0.246 62.057 62.300 0.005 0.000 0.969 143 V CB 1.168 33.009 31.823 0.030 0.000 0.995 143 V HN 0.906 nan 8.190 nan 0.000 0.471 144 T N -0.300 114.056 114.554 -0.330 0.000 3.228 144 T HA 0.359 4.708 4.350 -0.001 0.000 0.278 144 T C 0.215 174.815 174.700 -0.165 0.000 1.014 144 T CA -0.170 61.820 62.100 -0.183 0.000 0.904 144 T CB -1.193 67.615 68.868 -0.100 0.000 1.110 144 T HN 0.872 nan 8.240 nan 0.000 0.541 145 H N 0.912 120.013 119.070 0.052 0.000 2.928 145 H HA 0.505 5.060 4.556 -0.001 0.000 0.338 145 H C 1.735 177.082 175.328 0.032 0.000 1.047 145 H CA -0.042 56.030 56.048 0.039 0.000 1.435 145 H CB 0.885 30.669 29.762 0.037 0.000 1.428 145 H HN 0.300 nan 8.280 nan 0.000 0.590 146 A N 2.858 125.762 122.820 0.139 0.000 1.986 146 A HA -0.242 4.078 4.320 -0.001 0.000 0.220 146 A C 1.698 179.329 177.584 0.078 0.000 1.171 146 A CA 1.838 53.924 52.037 0.081 0.000 0.640 146 A CB -0.353 18.684 19.000 0.061 0.000 0.811 146 A HN 0.916 nan 8.150 nan 0.000 0.451 147 D N -0.821 119.635 120.400 0.094 0.000 2.340 147 D HA 0.107 4.746 4.640 -0.001 0.000 0.220 147 D C 0.038 176.388 176.300 0.083 0.000 1.039 147 D CA 0.087 54.131 54.000 0.073 0.000 0.866 147 D CB -0.453 40.380 40.800 0.055 0.000 0.913 147 D HN 0.144 nan 8.370 nan 0.000 0.523 148 V N 1.706 121.681 119.914 0.101 0.000 2.370 148 V HA 0.085 4.205 4.120 -0.001 0.000 0.279 148 V C 0.419 176.559 176.094 0.076 0.000 1.029 148 V CA -1.200 61.158 62.300 0.097 0.000 0.870 148 V CB 1.396 33.291 31.823 0.120 0.000 0.984 148 V HN 0.143 nan 8.190 nan 0.000 0.451 149 D N 3.349 123.800 120.400 0.085 0.000 2.488 149 D HA -0.029 4.611 4.640 -0.001 0.000 0.238 149 D C 1.277 177.619 176.300 0.070 0.000 1.138 149 D CA 0.101 54.161 54.000 0.099 0.000 0.873 149 D CB 1.137 42.022 40.800 0.142 0.000 1.183 149 D HN 0.573 nan 8.370 nan 0.000 0.458 150 I N 3.470 124.039 120.570 -0.001 0.000 2.248 150 I HA -0.323 3.846 4.170 -0.001 0.000 0.248 150 I C 1.435 177.417 176.117 -0.225 0.000 1.107 150 I CA 1.319 62.522 61.300 -0.162 0.000 1.373 150 I CB -0.025 37.787 38.000 -0.313 0.000 1.055 150 I HN 0.391 nan 8.210 nan 0.000 0.418 151 F N 0.477 120.443 119.950 0.028 0.000 2.661 151 F HA -0.102 4.424 4.527 -0.001 0.000 0.298 151 F C 1.733 177.526 175.800 -0.012 0.000 1.137 151 F CA 0.662 58.665 58.000 0.004 0.000 1.454 151 F CB -0.285 38.725 39.000 0.017 0.000 1.103 151 F HN 0.134 nan 8.300 nan 0.000 0.577 152 D N -0.794 119.695 120.400 0.147 0.000 2.379 152 D HA 0.070 4.709 4.640 -0.001 0.000 0.208 152 D C 2.026 178.372 176.300 0.076 0.000 1.065 152 D CA 0.178 54.240 54.000 0.104 0.000 0.848 152 D CB -0.096 40.769 40.800 0.107 0.000 0.949 152 D HN 0.217 nan 8.370 nan 0.000 0.509 153 R N 0.742 121.274 120.500 0.054 0.000 2.120 153 R HA -0.111 4.229 4.340 -0.001 0.000 0.234 153 R C 2.002 178.360 176.300 0.096 0.000 1.123 153 R CA 1.005 57.143 56.100 0.063 0.000 0.975 153 R CB 0.035 30.350 30.300 0.025 0.000 0.866 153 R HN 0.266 nan 8.270 nan 0.000 0.446 154 E N 0.678 120.915 120.200 0.062 0.000 2.046 154 E HA -0.125 4.224 4.350 -0.001 0.000 0.190 154 E C 1.970 178.667 176.600 0.161 0.000 0.982 154 E CA 0.947 57.408 56.400 0.102 0.000 0.800 154 E CB -0.012 29.692 29.700 0.006 0.000 0.756 154 E HN 0.328 nan 8.360 nan 0.000 0.449 155 A N 1.152 124.026 122.820 0.091 0.000 1.933 155 A HA -0.192 4.127 4.320 -0.001 0.000 0.218 155 A C 2.186 179.824 177.584 0.090 0.000 1.175 155 A CA 1.686 53.772 52.037 0.083 0.000 0.628 155 A CB -0.507 18.530 19.000 0.062 0.000 0.814 155 A HN 0.134 nan 8.150 nan 0.000 0.444 156 R N -1.018 119.545 120.500 0.106 0.000 2.081 156 R HA -0.083 4.256 4.340 -0.001 0.000 0.235 156 R C 1.744 178.102 176.300 0.097 0.000 1.131 156 R CA 1.770 57.927 56.100 0.096 0.000 0.960 156 R CB -0.966 29.403 30.300 0.116 0.000 0.856 156 R HN 0.510 nan 8.270 nan 0.000 0.436 157 F N 0.312 120.262 119.950 -0.000 0.000 2.134 157 F HA -0.115 4.412 4.527 -0.001 0.000 0.299 157 F C 1.789 177.523 175.800 -0.109 0.000 1.097 157 F CA 1.548 59.525 58.000 -0.039 0.000 1.264 157 F CB -0.140 38.843 39.000 -0.030 0.000 1.001 157 F HN -0.005 nan 8.300 nan 0.000 0.479 158 I N 0.228 120.835 120.570 0.061 0.000 2.118 158 I HA -0.355 3.815 4.170 -0.001 0.000 0.241 158 I C 1.966 177.932 176.117 -0.252 0.000 1.070 158 I CA 1.818 63.008 61.300 -0.184 0.000 1.327 158 I CB -0.612 37.283 38.000 -0.176 0.000 1.034 158 I HN 0.122 nan 8.210 nan 0.000 0.405 159 D N 0.023 120.341 120.400 -0.136 0.000 2.149 159 D HA -0.117 4.522 4.640 -0.001 0.000 0.201 159 D C 2.254 178.478 176.300 -0.127 0.000 0.972 159 D CA 1.998 55.937 54.000 -0.102 0.000 0.835 159 D CB -0.215 40.561 40.800 -0.039 0.000 0.966 159 D HN 0.424 nan 8.370 nan 0.000 0.476 160 T N -2.557 111.902 114.554 -0.158 0.000 3.051 160 T HA 0.111 4.461 4.350 -0.001 0.000 0.255 160 T C 1.803 176.345 174.700 -0.263 0.000 1.085 160 T CA 0.377 62.384 62.100 -0.155 0.000 1.109 160 T CB 0.151 68.973 68.868 -0.077 0.000 0.921 160 T HN -0.025 nan 8.240 nan 0.000 0.488 161 V N -0.179 119.434 119.914 -0.502 0.000 3.029 161 V HA 0.312 4.431 4.120 -0.001 0.000 0.230 161 V C 2.264 177.996 176.094 -0.604 0.000 1.254 161 V CA 0.554 62.453 62.300 -0.668 0.000 1.276 161 V CB -0.025 31.062 31.823 -1.226 0.000 1.080 161 V HN 0.283 nan 8.190 nan 0.000 0.495 162 M N 1.217 120.375 119.600 -0.736 0.000 2.067 162 M HA -0.144 4.335 4.480 -0.001 0.000 0.260 162 M C 2.003 178.208 176.300 -0.159 0.000 1.069 162 M CA 2.356 57.434 55.300 -0.369 0.000 1.117 162 M CB -0.418 31.978 32.600 -0.340 0.000 1.334 162 M HN 0.370 nan 8.290 nan 0.000 0.407 163 E N -0.151 119.960 120.200 -0.148 0.000 2.051 163 E HA -0.118 4.231 4.350 -0.001 0.000 0.192 163 E C -0.877 175.714 176.600 -0.014 0.000 0.991 163 E CA 1.961 58.374 56.400 0.022 0.000 0.799 163 E CB -1.470 28.253 29.700 0.039 0.000 0.748 163 E HN 0.353 nan 8.360 nan 0.000 0.449 164 P HA -0.118 nan 4.420 nan 0.000 0.217 164 P C 1.557 178.819 177.300 -0.063 0.000 1.150 164 P CA 0.835 63.897 63.100 -0.064 0.000 0.832 164 P CB -0.087 31.563 31.700 -0.084 0.000 0.787 165 L N 0.197 121.368 121.223 -0.087 0.000 2.017 165 L HA -0.077 4.262 4.340 -0.001 0.000 0.208 165 L C 2.439 179.282 176.870 -0.046 0.000 1.073 165 L CA 1.862 56.659 54.840 -0.072 0.000 0.745 165 L CB -1.037 40.970 42.059 -0.088 0.000 0.894 165 L HN -0.220 nan 8.230 nan 0.000 0.432 166 R N -1.032 119.456 120.500 -0.019 0.000 2.115 166 R HA -0.093 4.246 4.340 -0.001 0.000 0.230 166 R C 2.036 178.321 176.300 -0.024 0.000 1.111 166 R CA 1.077 57.175 56.100 -0.003 0.000 0.976 166 R CB -0.309 30.029 30.300 0.063 0.000 0.870 166 R HN 0.480 nan 8.270 nan 0.000 0.445 167 Q N 0.196 119.988 119.800 -0.014 0.000 2.436 167 Q HA -0.097 4.243 4.340 -0.001 0.000 0.209 167 Q C 1.763 177.740 176.000 -0.040 0.000 0.965 167 Q CA 0.963 56.753 55.803 -0.023 0.000 0.910 167 Q CB 0.142 28.875 28.738 -0.008 0.000 0.980 167 Q HN 0.165 nan 8.270 nan 0.000 0.491 168 R N 0.335 120.808 120.500 -0.046 0.000 2.062 168 R HA 0.092 4.431 4.340 -0.001 0.000 0.218 168 R C 0.602 176.862 176.300 -0.066 0.000 1.161 168 R CA 0.724 56.794 56.100 -0.051 0.000 0.994 168 R CB -0.007 30.265 30.300 -0.047 0.000 0.888 168 R HN 0.061 nan 8.270 nan 0.000 0.442 169 L N 2.889 124.067 121.223 -0.075 0.000 2.475 169 L HA 0.284 4.623 4.340 -0.001 0.000 0.253 169 L C 0.510 177.294 176.870 -0.144 0.000 1.137 169 L CA -0.128 54.653 54.840 -0.098 0.000 1.058 169 L CB 1.122 43.132 42.059 -0.083 0.000 1.382 169 L HN 0.426 nan 8.230 nan 0.000 0.416 170 T N -3.072 111.379 114.554 -0.172 0.000 3.113 170 T HA -0.002 4.347 4.350 -0.001 0.000 0.263 170 T C 1.240 175.620 174.700 -0.533 0.000 1.143 170 T CA 0.771 62.717 62.100 -0.256 0.000 1.090 170 T CB 0.254 69.012 68.868 -0.184 0.000 0.922 170 T HN 0.488 nan 8.240 nan 0.000 0.521 171 A N 0.201 122.729 122.820 -0.487 0.000 2.538 171 A HA 0.616 4.936 4.320 -0.001 0.000 0.269 171 A C 0.321 177.668 177.584 -0.396 0.000 1.231 171 A CA -0.572 51.044 52.037 -0.702 0.000 0.948 171 A CB -0.004 18.816 19.000 -0.300 0.000 1.110 171 A HN 0.459 nan 8.150 nan 0.000 0.529 172 L N 1.029 122.094 121.223 -0.263 0.000 2.290 172 L HA 0.326 4.666 4.340 -0.001 0.000 0.284 172 L C -0.023 176.898 176.870 0.085 0.000 1.078 172 L CA -0.095 54.705 54.840 -0.068 0.000 0.815 172 L CB 0.555 42.572 42.059 -0.071 0.000 1.162 172 L HN 0.120 nan 8.230 nan 0.000 0.435 173 K N 4.491 124.971 120.400 0.133 0.000 2.339 173 K HA 0.398 4.717 4.320 -0.001 0.000 0.286 173 K C -1.111 175.599 176.600 0.182 0.000 1.050 173 K CA -0.341 56.059 56.287 0.188 0.000 0.956 173 K CB 1.039 33.480 32.500 -0.099 0.000 0.990 173 K HN 0.427 nan 8.250 nan 0.000 0.475 174 V N 3.743 123.830 119.914 0.288 0.000 2.531 174 V HA 0.224 4.344 4.120 -0.001 0.000 0.301 174 V C -0.402 175.754 176.094 0.104 0.000 1.034 174 V CA -1.008 61.384 62.300 0.153 0.000 0.865 174 V CB 1.991 33.874 31.823 0.099 0.000 0.995 174 V HN 0.418 nan 8.190 nan 0.000 0.424 175 V N 5.074 125.010 119.914 0.036 0.000 2.347 175 V HA 0.374 4.494 4.120 -0.001 0.000 0.280 175 V C -0.291 175.815 176.094 0.019 0.000 1.021 175 V CA -0.396 61.874 62.300 -0.050 0.000 0.847 175 V CB 1.445 33.268 31.823 -0.000 0.000 0.990 175 V HN 0.782 nan 8.190 nan 0.000 0.444 176 F N 4.884 124.758 119.950 -0.127 0.000 2.439 176 F HA 0.297 4.824 4.527 -0.001 0.000 0.356 176 F C 0.997 176.684 175.800 -0.188 0.000 1.161 176 F CA -0.620 57.315 58.000 -0.110 0.000 1.151 176 F CB 0.378 39.356 39.000 -0.036 0.000 1.222 176 F HN 0.530 nan 8.300 nan 0.000 0.558 177 E N 4.136 124.370 120.200 0.057 0.000 2.390 177 E HA -0.021 4.329 4.350 -0.001 0.000 0.261 177 E C 0.090 176.494 176.600 -0.327 0.000 1.076 177 E CA -0.169 56.109 56.400 -0.203 0.000 0.905 177 E CB 0.255 29.726 29.700 -0.382 0.000 0.984 177 E HN 0.730 nan 8.360 nan 0.000 0.427 178 H N -1.225 117.809 119.070 -0.060 0.000 2.262 178 H HA -0.216 4.340 4.556 -0.001 0.000 0.319 178 H C 0.008 175.135 175.328 -0.336 0.000 0.947 178 H CA 0.411 56.349 56.048 -0.182 0.000 1.060 178 H CB -2.600 27.033 29.762 -0.216 0.000 1.605 178 H HN 0.440 nan 8.280 nan 0.000 0.346 179 I N -1.633 118.805 120.570 -0.220 0.000 2.696 179 I HA 0.365 4.534 4.170 -0.001 0.000 0.284 179 I C 1.075 176.955 176.117 -0.396 0.000 1.129 179 I CA 0.239 61.286 61.300 -0.422 0.000 1.410 179 I CB 1.434 39.095 38.000 -0.565 0.000 1.399 179 I HN 0.554 nan 8.210 nan 0.000 0.579 180 T N -0.246 114.061 114.554 -0.411 0.000 3.087 180 T HA 0.215 4.565 4.350 -0.001 0.000 0.283 180 T C 0.490 175.072 174.700 -0.197 0.000 0.956 180 T CA 0.334 62.213 62.100 -0.369 0.000 0.894 180 T CB -0.315 68.260 68.868 -0.488 0.000 1.160 180 T HN 0.906 nan 8.240 nan 0.000 0.532 181 T N -1.196 113.237 114.554 -0.201 0.000 2.916 181 T HA 0.526 4.876 4.350 -0.001 0.000 0.292 181 T C 0.725 175.470 174.700 0.076 0.000 1.064 181 T CA -0.872 61.158 62.100 -0.117 0.000 1.011 181 T CB 2.769 71.487 68.868 -0.250 0.000 1.152 181 T HN 0.012 nan 8.240 nan 0.000 0.510 182 K N 0.182 120.806 120.400 0.373 0.000 2.211 182 K HA -0.111 4.209 4.320 -0.001 0.000 0.203 182 K C 1.005 177.655 176.600 0.082 0.000 1.050 182 K CA 1.672 58.048 56.287 0.147 0.000 0.945 182 K CB -0.361 32.188 32.500 0.081 0.000 0.732 182 K HN 0.655 nan 8.250 nan 0.000 0.451 183 D N 0.616 121.084 120.400 0.114 0.000 2.104 183 D HA -0.172 4.467 4.640 -0.001 0.000 0.194 183 D C 1.807 178.144 176.300 0.062 0.000 0.994 183 D CA 1.685 55.734 54.000 0.082 0.000 0.830 183 D CB -0.133 40.713 40.800 0.076 0.000 0.959 183 D HN 0.342 nan 8.370 nan 0.000 0.452 184 A N 0.734 123.530 122.820 -0.039 0.000 1.898 184 A HA 0.089 4.409 4.320 -0.001 0.000 0.216 184 A C 2.253 179.769 177.584 -0.114 0.000 1.181 184 A CA 1.791 53.734 52.037 -0.157 0.000 0.620 184 A CB -0.918 17.682 19.000 -0.667 0.000 0.819 184 A HN 0.224 nan 8.150 nan 0.000 0.442 185 A N -0.560 122.181 122.820 -0.131 0.000 1.883 185 A HA -0.262 4.057 4.320 -0.001 0.000 0.217 185 A C 2.214 179.711 177.584 -0.144 0.000 1.186 185 A CA 1.971 53.916 52.037 -0.155 0.000 0.624 185 A CB -0.628 18.293 19.000 -0.132 0.000 0.822 185 A HN 0.663 nan 8.150 nan 0.000 0.444 186 Q N -2.257 117.509 119.800 -0.056 0.000 2.119 186 Q HA -0.204 4.135 4.340 -0.001 0.000 0.201 186 Q C 1.924 177.936 176.000 0.020 0.000 0.972 186 Q CA 1.759 57.540 55.803 -0.036 0.000 0.847 186 Q CB -0.323 28.420 28.738 0.008 0.000 0.903 186 Q HN 0.752 nan 8.270 nan 0.000 0.433 187 Y N -0.018 120.270 120.300 -0.019 0.000 2.200 187 Y HA -0.199 4.351 4.550 -0.001 0.000 0.290 187 Y C 1.905 177.834 175.900 0.049 0.000 1.137 187 Y CA 1.591 59.719 58.100 0.046 0.000 1.163 187 Y CB -0.163 38.376 38.460 0.131 0.000 0.988 187 Y HN -0.035 nan 8.280 nan 0.000 0.518 188 V N 0.847 120.813 119.914 0.087 0.000 2.358 188 V HA -0.257 3.863 4.120 -0.001 0.000 0.246 188 V C 2.521 178.577 176.094 -0.064 0.000 1.047 188 V CA 2.146 64.464 62.300 0.031 0.000 1.035 188 V CB -0.721 31.133 31.823 0.052 0.000 0.658 188 V HN 0.333 nan 8.190 nan 0.000 0.452 189 R N 0.349 120.666 120.500 -0.305 0.000 2.083 189 R HA -0.199 4.140 4.340 -0.001 0.000 0.237 189 R C 1.644 177.887 176.300 -0.095 0.000 1.137 189 R CA 2.149 57.971 56.100 -0.463 0.000 0.951 189 R CB -0.275 29.743 30.300 -0.470 0.000 0.851 189 R HN 0.476 nan 8.270 nan 0.000 0.434 190 D N -0.284 120.060 120.400 -0.093 0.000 2.349 190 D HA 0.073 4.712 4.640 -0.001 0.000 0.224 190 D C 0.584 176.839 176.300 -0.075 0.000 1.029 190 D CA 0.552 54.518 54.000 -0.057 0.000 0.879 190 D CB 0.203 40.970 40.800 -0.055 0.000 0.906 190 D HN 0.362 nan 8.370 nan 0.000 0.528 191 G N 0.641 109.380 108.800 -0.101 0.000 2.563 191 G HA2 0.252 4.211 3.960 -0.001 0.000 0.283 191 G HA3 0.252 4.211 3.960 -0.001 0.000 0.283 191 G C 0.523 175.426 174.900 0.004 0.000 1.309 191 G CA -0.498 44.528 45.100 -0.124 0.000 1.022 191 G HN 0.177 nan 8.290 nan 0.000 0.501 192 N N -1.375 117.344 118.700 0.031 0.000 2.495 192 N HA 0.147 4.887 4.740 -0.001 0.000 0.294 192 N C 0.231 175.812 175.510 0.119 0.000 1.276 192 N CA -0.575 52.529 53.050 0.091 0.000 0.973 192 N CB 0.414 38.980 38.487 0.131 0.000 1.143 192 N HN 0.244 nan 8.380 nan 0.000 0.589 193 D N -1.649 118.808 120.400 0.095 0.000 2.371 193 D HA -0.060 4.579 4.640 -0.001 0.000 0.221 193 D C 0.444 176.763 176.300 0.031 0.000 0.986 193 D CA 0.880 54.889 54.000 0.015 0.000 0.899 193 D CB -0.301 40.433 40.800 -0.110 0.000 0.902 193 D HN 0.509 nan 8.370 nan 0.000 0.530 194 Y N -0.171 120.209 120.300 0.133 0.000 2.490 194 Y HA 0.168 4.717 4.550 -0.001 0.000 0.281 194 Y C 0.558 176.637 175.900 0.299 0.000 1.174 194 Y CA -0.316 57.890 58.100 0.177 0.000 1.295 194 Y CB 0.424 38.920 38.460 0.061 0.000 1.062 194 Y HN -0.109 nan 8.280 nan 0.000 0.522 195 L N 0.285 121.702 121.223 0.324 0.000 2.333 195 L HA 0.833 5.172 4.340 -0.001 0.000 0.280 195 L C -0.438 176.383 176.870 -0.082 0.000 1.004 195 L CA -0.831 54.097 54.840 0.148 0.000 0.820 195 L CB 0.842 42.969 42.059 0.114 0.000 1.247 195 L HN -0.057 nan 8.230 nan 0.000 0.416 196 A N 3.729 126.325 122.820 -0.373 0.000 2.475 196 A HA 1.066 5.385 4.320 -0.001 0.000 0.281 196 A C -1.328 176.032 177.584 -0.372 0.000 1.263 196 A CA -0.122 51.559 52.037 -0.592 0.000 0.776 196 A CB 1.578 19.724 19.000 -1.423 0.000 1.347 196 A HN 1.354 nan 8.150 nan 0.000 0.443 197 A N -0.578 121.919 122.820 -0.539 0.000 2.604 197 A HA 0.785 5.105 4.320 -0.001 0.000 0.295 197 A C -0.350 176.843 177.584 -0.653 0.000 1.067 197 A CA 0.196 51.995 52.037 -0.397 0.000 0.683 197 A CB 0.887 19.781 19.000 -0.176 0.000 1.281 197 A HN 1.988 nan 8.150 nan 0.000 0.407 198 T N -0.759 113.569 114.554 -0.375 0.000 2.945 198 T HA 0.838 5.188 4.350 -0.001 0.000 0.286 198 T C -0.359 174.334 174.700 -0.012 0.000 1.025 198 T CA -0.561 61.408 62.100 -0.218 0.000 1.039 198 T CB 0.968 69.840 68.868 0.006 0.000 1.068 198 T HN 0.615 nan 8.240 nan 0.000 0.497 199 I N 1.828 122.503 120.570 0.175 0.000 2.656 199 I HA 0.370 4.540 4.170 -0.001 0.000 0.292 199 I C 0.533 176.930 176.117 0.467 0.000 1.144 199 I CA -1.062 60.407 61.300 0.281 0.000 1.038 199 I CB 2.717 40.912 38.000 0.324 0.000 1.244 199 I HN 0.958 nan 8.210 nan 0.000 0.420 200 T N 1.626 116.401 114.554 0.367 0.000 2.874 200 T HA 0.360 4.709 4.350 -0.001 0.000 0.281 200 T C -1.751 173.029 174.700 0.134 0.000 0.994 200 T CA -1.579 60.694 62.100 0.289 0.000 1.015 200 T CB 1.514 70.481 68.868 0.165 0.000 1.028 200 T HN 0.399 nan 8.240 nan 0.000 0.523 201 P HA -0.132 nan 4.420 nan 0.000 0.218 201 P C 1.662 178.807 177.300 -0.259 0.000 1.152 201 P CA 1.025 63.804 63.100 -0.535 0.000 0.826 201 P CB 0.042 31.297 31.700 -0.741 0.000 0.790 202 Q N 0.466 120.049 119.800 -0.361 0.000 2.167 202 Q HA -0.195 4.144 4.340 -0.001 0.000 0.202 202 Q C 1.610 177.558 176.000 -0.087 0.000 0.970 202 Q CA 1.744 57.465 55.803 -0.138 0.000 0.855 202 Q CB -1.716 26.884 28.738 -0.231 0.000 0.911 202 Q HN 0.408 nan 8.270 nan 0.000 0.438 203 H N 0.193 119.278 119.070 0.025 0.000 2.524 203 H HA 0.167 4.723 4.556 -0.001 0.000 0.282 203 H C 1.846 177.191 175.328 0.028 0.000 1.016 203 H CA 0.898 56.973 56.048 0.044 0.000 1.270 203 H CB 0.258 30.029 29.762 0.015 0.000 1.394 203 H HN 0.123 nan 8.280 nan 0.000 0.568 204 L N -0.839 120.429 121.223 0.075 0.000 2.253 204 L HA 0.019 4.358 4.340 -0.001 0.000 0.205 204 L C 1.892 178.719 176.870 -0.073 0.000 1.078 204 L CA 0.604 55.447 54.840 0.004 0.000 0.805 204 L CB -0.037 42.019 42.059 -0.006 0.000 0.963 204 L HN 0.301 nan 8.230 nan 0.000 0.459 205 M N -1.285 118.216 119.600 -0.165 0.000 2.334 205 M HA 0.052 4.531 4.480 -0.001 0.000 0.266 205 M C -0.196 175.790 176.300 -0.523 0.000 1.082 205 M CA 1.214 56.262 55.300 -0.421 0.000 1.141 205 M CB 0.323 32.507 32.600 -0.694 0.000 1.380 205 M HN -0.029 nan 8.290 nan 0.000 0.440 206 F N -0.160 119.833 119.950 0.071 0.000 2.631 206 F HA 0.385 4.911 4.527 -0.001 0.000 0.328 206 F C -0.016 175.824 175.800 0.068 0.000 1.067 206 F CA -1.677 56.361 58.000 0.063 0.000 0.969 206 F CB 0.889 39.933 39.000 0.073 0.000 1.332 206 F HN 0.037 nan 8.300 nan 0.000 0.490 207 N N -1.411 117.479 118.700 0.315 0.000 2.761 207 N HA 0.398 5.137 4.740 -0.001 0.000 0.283 207 N C 0.234 175.852 175.510 0.180 0.000 1.377 207 N CA -1.055 52.123 53.050 0.214 0.000 0.791 207 N CB 1.219 39.800 38.487 0.156 0.000 1.540 207 N HN 0.527 nan 8.380 nan 0.000 0.539 208 R N -0.520 120.081 120.500 0.169 0.000 2.159 208 R HA -0.077 4.262 4.340 -0.001 0.000 0.237 208 R C 0.292 176.647 176.300 0.092 0.000 1.131 208 R CA 1.344 57.541 56.100 0.161 0.000 0.982 208 R CB -0.755 29.666 30.300 0.203 0.000 0.868 208 R HN 0.446 nan 8.270 nan 0.000 0.453 209 N N 1.192 119.933 118.700 0.069 0.000 2.223 209 N HA -0.119 4.621 4.740 -0.001 0.000 0.185 209 N C 0.954 176.479 175.510 0.025 0.000 1.016 209 N CA 1.450 54.524 53.050 0.040 0.000 0.863 209 N CB -0.244 38.266 38.487 0.038 0.000 0.983 209 N HN 0.328 nan 8.380 nan 0.000 0.429 210 D N -0.249 120.169 120.400 0.031 0.000 2.264 210 D HA -0.107 4.533 4.640 -0.001 0.000 0.208 210 D C 1.645 177.865 176.300 -0.134 0.000 0.966 210 D CA 0.533 54.498 54.000 -0.058 0.000 0.864 210 D CB 0.048 40.807 40.800 -0.068 0.000 0.933 210 D HN 0.360 nan 8.370 nan 0.000 0.499 211 M N -0.239 119.325 119.600 -0.060 0.000 2.501 211 M HA 0.063 4.542 4.480 -0.001 0.000 0.261 211 M C 1.135 177.428 176.300 -0.012 0.000 1.129 211 M CA 0.755 56.031 55.300 -0.040 0.000 1.126 211 M CB 0.495 33.115 32.600 0.033 0.000 1.359 211 M HN -0.097 nan 8.290 nan 0.000 0.471 212 L N -1.027 120.198 121.223 0.004 0.000 2.948 212 L HA 0.291 4.631 4.340 -0.001 0.000 0.259 212 L C -0.035 176.834 176.870 -0.002 0.000 1.136 212 L CA -0.457 54.388 54.840 0.008 0.000 0.959 212 L CB 1.236 43.316 42.059 0.036 0.000 1.370 212 L HN -0.155 nan 8.230 nan 0.000 0.552 213 V N 1.191 121.103 119.914 -0.004 0.000 2.498 213 V HA 0.438 4.557 4.120 -0.001 0.000 0.279 213 V C 1.280 177.368 176.094 -0.010 0.000 1.048 213 V CA 0.424 62.721 62.300 -0.004 0.000 0.967 213 V CB 0.764 32.588 31.823 0.001 0.000 0.988 213 V HN 0.526 nan 8.190 nan 0.000 0.473 214 G N 3.306 112.101 108.800 -0.009 0.000 2.179 214 G HA2 0.149 4.108 3.960 -0.001 0.000 0.257 214 G HA3 0.149 4.108 3.960 -0.001 0.000 0.257 214 G C 0.615 175.507 174.900 -0.014 0.000 1.010 214 G CA 0.186 45.280 45.100 -0.010 0.000 0.736 214 G HN 2.152 nan 8.290 nan 0.000 0.513 215 G N -1.560 107.230 108.800 -0.016 0.000 2.326 215 G HA2 0.418 4.378 3.960 -0.001 0.000 0.413 215 G HA3 0.418 4.378 3.960 -0.001 0.000 0.413 215 G C -0.862 174.022 174.900 -0.026 0.000 1.444 215 G CA -0.226 44.861 45.100 -0.020 0.000 1.002 215 G HN 1.315 nan 8.290 nan 0.000 0.649 216 I N 0.098 120.648 120.570 -0.033 0.000 2.377 216 I HA 0.708 4.878 4.170 -0.001 0.000 0.293 216 I C 0.080 176.167 176.117 -0.051 0.000 0.987 216 I CA -1.252 60.023 61.300 -0.043 0.000 1.185 216 I CB 0.939 38.906 38.000 -0.055 0.000 1.341 216 I HN 0.506 nan 8.210 nan 0.000 0.455 217 R N 8.396 128.866 120.500 -0.050 0.000 2.335 217 R HA 0.306 4.645 4.340 -0.001 0.000 0.302 217 R C -1.976 174.295 176.300 -0.047 0.000 1.147 217 R CA -1.470 54.602 56.100 -0.047 0.000 1.111 217 R CB 0.936 31.203 30.300 -0.055 0.000 1.122 217 R HN 0.485 nan 8.270 nan 0.000 0.557 218 P HA -0.165 nan 4.420 nan 0.000 0.223 218 P C 0.479 177.719 177.300 -0.100 0.000 1.151 218 P CA 1.146 64.161 63.100 -0.142 0.000 0.787 218 P CB 0.259 31.799 31.700 -0.267 0.000 0.788 219 H N -0.582 118.537 119.070 0.080 0.000 2.546 219 H HA 0.122 4.677 4.556 -0.001 0.000 0.277 219 H C 1.789 177.192 175.328 0.124 0.000 1.004 219 H CA 0.698 56.813 56.048 0.111 0.000 1.231 219 H CB -0.205 29.615 29.762 0.097 0.000 1.382 219 H HN 0.238 nan 8.280 nan 0.000 0.580 220 L N -0.011 121.302 121.223 0.150 0.000 2.607 220 L HA 0.029 4.369 4.340 -0.001 0.000 0.228 220 L C 0.189 177.125 176.870 0.110 0.000 1.123 220 L CA -0.223 54.677 54.840 0.100 0.000 0.890 220 L CB 0.030 42.061 42.059 -0.047 0.000 1.103 220 L HN 0.094 nan 8.230 nan 0.000 0.468 221 Y N 2.244 122.539 120.300 -0.008 0.000 2.404 221 Y HA 0.350 4.899 4.550 -0.000 0.000 0.344 221 Y C 0.141 176.034 175.900 -0.012 0.000 0.995 221 Y CA -1.446 56.638 58.100 -0.025 0.000 1.201 221 Y CB 0.324 38.752 38.460 -0.054 0.000 1.151 221 Y HN 0.199 nan 8.280 nan 0.000 0.517 222 C N 5.469 124.494 119.300 -0.459 0.000 3.318 222 C HA 0.781 5.240 4.460 -0.001 0.000 0.322 222 C C -1.449 173.288 174.990 -0.420 0.000 1.398 222 C CA -1.616 57.151 59.018 -0.419 0.000 1.339 222 C CB 0.931 28.559 27.740 -0.186 0.000 1.668 222 C HN 0.814 nan 8.230 nan 0.000 0.462 223 L N 1.498 122.542 121.223 -0.298 0.000 2.346 223 L HA 0.602 4.941 4.340 -0.001 0.000 0.276 223 L C -2.347 174.329 176.870 -0.324 0.000 1.006 223 L CA -1.713 53.001 54.840 -0.210 0.000 0.817 223 L CB 1.955 43.966 42.059 -0.081 0.000 1.272 223 L HN 0.476 nan 8.230 nan 0.000 0.421 224 P HA 0.131 nan 4.420 nan 0.000 0.272 224 P C -0.200 177.038 177.300 -0.104 0.000 1.223 224 P CA -0.280 62.671 63.100 -0.249 0.000 0.784 224 P CB 0.806 32.313 31.700 -0.321 0.000 0.923 225 I N 2.243 122.742 120.570 -0.117 0.000 2.813 225 I HA -0.022 4.148 4.170 -0.001 0.000 0.287 225 I C 0.258 176.445 176.117 0.118 0.000 1.196 225 I CA -0.263 61.000 61.300 -0.062 0.000 1.421 225 I CB 0.291 38.140 38.000 -0.252 0.000 1.365 225 I HN 0.169 nan 8.210 nan 0.000 0.591 226 L N 7.641 128.982 121.223 0.195 0.000 2.514 226 L HA -0.008 4.332 4.340 -0.001 0.000 0.280 226 L C 0.336 177.412 176.870 0.343 0.000 1.223 226 L CA 0.431 55.435 54.840 0.274 0.000 0.864 226 L CB -0.105 42.074 42.059 0.199 0.000 1.118 226 L HN 0.587 nan 8.230 nan 0.000 0.494 227 K N 2.958 123.534 120.400 0.293 0.000 2.393 227 K HA 0.418 4.738 4.320 -0.001 0.000 0.241 227 K C -0.297 176.444 176.600 0.235 0.000 1.055 227 K CA -1.036 55.418 56.287 0.279 0.000 0.951 227 K CB 0.539 33.094 32.500 0.091 0.000 1.285 227 K HN 0.423 nan 8.250 nan 0.000 0.500 228 R N 1.600 122.249 120.500 0.248 0.000 2.756 228 R HA -0.094 4.245 4.340 -0.001 0.000 0.264 228 R C 1.206 177.591 176.300 0.142 0.000 1.026 228 R CA 0.345 56.539 56.100 0.157 0.000 1.121 228 R CB 0.321 30.707 30.300 0.143 0.000 0.999 228 R HN 0.669 nan 8.270 nan 0.000 0.449 229 N N 3.964 122.703 118.700 0.066 0.000 2.184 229 N HA -0.261 4.479 4.740 -0.001 0.000 0.190 229 N C 1.558 177.070 175.510 0.004 0.000 1.011 229 N CA 2.262 55.339 53.050 0.045 0.000 0.867 229 N CB -0.817 37.684 38.487 0.023 0.000 0.993 229 N HN 0.722 nan 8.380 nan 0.000 0.433 230 I N -2.029 118.501 120.570 -0.067 0.000 2.361 230 I HA -0.147 4.023 4.170 -0.001 0.000 0.251 230 I C 2.010 178.013 176.117 -0.190 0.000 1.133 230 I CA 1.250 62.454 61.300 -0.160 0.000 1.413 230 I CB -0.752 37.102 38.000 -0.244 0.000 1.073 230 I HN 0.055 nan 8.210 nan 0.000 0.424 231 H N 0.752 119.826 119.070 0.007 0.000 2.333 231 H HA -0.076 4.480 4.556 -0.001 0.000 0.302 231 H C 2.091 177.421 175.328 0.003 0.000 1.075 231 H CA 1.847 57.897 56.048 0.003 0.000 1.348 231 H CB -0.368 29.407 29.762 0.021 0.000 1.393 231 H HN 0.561 nan 8.280 nan 0.000 0.509 232 Q N 1.183 121.068 119.800 0.141 0.000 2.112 232 Q HA -0.209 4.130 4.340 -0.001 0.000 0.206 232 Q C 2.050 178.065 176.000 0.025 0.000 0.987 232 Q CA 1.631 57.488 55.803 0.089 0.000 0.858 232 Q CB 0.095 28.889 28.738 0.092 0.000 0.905 232 Q HN 0.542 nan 8.270 nan 0.000 0.420 233 Q N -0.342 119.460 119.800 0.003 0.000 2.096 233 Q HA -0.167 4.172 4.340 -0.001 0.000 0.204 233 Q C 2.077 178.052 176.000 -0.042 0.000 0.982 233 Q CA 1.474 57.260 55.803 -0.028 0.000 0.850 233 Q CB -0.207 28.509 28.738 -0.037 0.000 0.901 233 Q HN 0.500 nan 8.270 nan 0.000 0.422 234 A N 0.756 123.554 122.820 -0.037 0.000 1.930 234 A HA -0.139 4.180 4.320 -0.001 0.000 0.217 234 A C 2.053 179.601 177.584 -0.059 0.000 1.175 234 A CA 1.047 53.055 52.037 -0.049 0.000 0.627 234 A CB -0.573 18.406 19.000 -0.034 0.000 0.815 234 A HN 0.275 nan 8.150 nan 0.000 0.443 235 L N -1.201 119.999 121.223 -0.038 0.000 2.056 235 L HA -0.162 4.177 4.340 -0.001 0.000 0.207 235 L C 2.837 179.655 176.870 -0.087 0.000 1.078 235 L CA 1.414 56.224 54.840 -0.052 0.000 0.749 235 L CB -0.523 41.529 42.059 -0.011 0.000 0.901 235 L HN 0.327 nan 8.230 nan 0.000 0.433 236 R N 0.237 120.682 120.500 -0.091 0.000 2.081 236 R HA -0.169 4.170 4.340 -0.001 0.000 0.235 236 R C 2.173 178.380 176.300 -0.155 0.000 1.131 236 R CA 1.460 57.470 56.100 -0.150 0.000 0.960 236 R CB -0.292 29.937 30.300 -0.119 0.000 0.856 236 R HN 0.443 nan 8.270 nan 0.000 0.436 237 E N 0.500 120.637 120.200 -0.105 0.000 2.150 237 E HA -0.190 4.159 4.350 -0.001 0.000 0.193 237 E C 1.883 178.428 176.600 -0.092 0.000 0.985 237 E CA 0.777 57.124 56.400 -0.087 0.000 0.814 237 E CB -0.055 29.604 29.700 -0.068 0.000 0.752 237 E HN 0.117 nan 8.360 nan 0.000 0.466 238 L N 0.927 122.084 121.223 -0.109 0.000 2.005 238 L HA -0.155 4.184 4.340 -0.001 0.000 0.207 238 L C 2.444 179.290 176.870 -0.041 0.000 1.072 238 L CA 1.467 56.238 54.840 -0.115 0.000 0.744 238 L CB -0.489 41.474 42.059 -0.160 0.000 0.895 238 L HN 0.108 nan 8.230 nan 0.000 0.433 239 V N -2.372 117.487 119.914 -0.092 0.000 2.427 239 V HA -0.102 4.018 4.120 -0.001 0.000 0.248 239 V C 2.501 178.533 176.094 -0.103 0.000 1.051 239 V CA 1.393 63.626 62.300 -0.111 0.000 1.048 239 V CB -1.949 29.605 31.823 -0.447 0.000 0.666 239 V HN 0.418 nan 8.190 nan 0.000 0.456 240 A N 1.623 124.341 122.820 -0.171 0.000 2.019 240 A HA -0.135 4.185 4.320 -0.001 0.000 0.219 240 A C 2.499 180.126 177.584 0.072 0.000 1.164 240 A CA 2.201 54.220 52.037 -0.030 0.000 0.644 240 A CB -0.918 18.046 19.000 -0.061 0.000 0.805 240 A HN 0.983 nan 8.150 nan 0.000 0.449 241 S N -1.797 113.894 115.700 -0.014 0.000 2.522 241 S HA 0.317 4.786 4.470 -0.001 0.000 0.227 241 S C 1.487 175.932 174.600 -0.259 0.000 0.986 241 S CA 1.130 59.306 58.200 -0.041 0.000 0.929 241 S CB -0.474 62.722 63.200 -0.007 0.000 0.769 241 S HN 1.935 nan 8.310 nan 0.000 0.529 242 G N 0.737 109.296 108.800 -0.402 0.000 2.136 242 G HA2 -0.291 3.669 3.960 -0.001 0.000 0.242 242 G HA3 -0.291 3.669 3.960 -0.001 0.000 0.242 242 G C -0.131 174.702 174.900 -0.112 0.000 0.989 242 G CA -0.056 44.650 45.100 -0.657 0.000 0.682 242 G HN 0.693 nan 8.290 nan 0.000 0.522 243 F N 2.674 122.560 119.950 -0.107 0.000 2.604 243 F HA 0.313 4.839 4.527 -0.001 0.000 0.393 243 F C 1.844 177.657 175.800 0.022 0.000 1.043 243 F CA 1.357 59.338 58.000 -0.033 0.000 1.227 243 F CB 0.747 39.735 39.000 -0.021 0.000 1.016 243 F HN 0.263 nan 8.300 nan 0.000 0.556 244 T N 2.576 116.802 114.554 -0.547 0.000 3.113 244 T HA 0.096 4.446 4.350 -0.001 0.000 0.256 244 T C 1.305 175.727 174.700 -0.463 0.000 1.131 244 T CA 0.465 62.341 62.100 -0.373 0.000 1.074 244 T CB -0.266 68.461 68.868 -0.234 0.000 0.944 244 T HN 0.741 nan 8.240 nan 0.000 0.516 245 R N 0.974 120.841 120.500 -1.055 0.000 2.552 245 R HA 0.617 4.956 4.340 -0.001 0.000 0.314 245 R C -0.085 176.051 176.300 -0.273 0.000 1.041 245 R CA -0.212 55.534 56.100 -0.590 0.000 1.076 245 R CB 0.710 30.700 30.300 -0.517 0.000 1.290 245 R HN 0.399 nan 8.270 nan 0.000 0.563 246 A N 1.095 123.871 122.820 -0.073 0.000 2.356 246 A HA 0.714 5.033 4.320 -0.001 0.000 0.310 246 A C -0.779 176.814 177.584 0.016 0.000 1.075 246 A CA -0.663 51.363 52.037 -0.017 0.000 0.746 246 A CB 0.748 19.957 19.000 0.349 0.000 1.221 246 A HN 0.251 nan 8.150 nan 0.000 0.443 247 F N -0.026 119.830 119.950 -0.156 0.000 2.685 247 F HA 0.662 5.189 4.527 -0.001 0.000 0.315 247 F C -0.763 174.534 175.800 -0.838 0.000 1.126 247 F CA -1.464 56.142 58.000 -0.656 0.000 0.950 247 F CB 1.184 39.913 39.000 -0.452 0.000 1.360 247 F HN 0.496 nan 8.300 nan 0.000 0.469 248 L N 1.848 122.489 121.223 -0.971 0.000 2.534 248 L HA 0.533 4.873 4.340 -0.001 0.000 0.271 248 L C -0.014 176.924 176.870 0.114 0.000 1.178 248 L CA 0.442 54.945 54.840 -0.562 0.000 0.907 248 L CB -0.009 41.758 42.059 -0.487 0.000 1.164 248 L HN 0.988 nan 8.230 nan 0.000 0.482 249 G N 1.991 110.911 108.800 0.201 0.000 2.704 249 G HA2 0.287 4.246 3.960 -0.001 0.000 0.279 249 G HA3 0.287 4.246 3.960 -0.001 0.000 0.279 249 G C 0.534 175.587 174.900 0.254 0.000 1.510 249 G CA 0.253 45.513 45.100 0.267 0.000 1.144 249 G HN 0.727 nan 8.290 nan 0.000 0.564 250 T N -0.402 114.267 114.554 0.192 0.000 2.904 250 T HA -0.027 4.323 4.350 -0.001 0.000 0.267 250 T C 1.177 175.917 174.700 0.067 0.000 1.059 250 T CA 1.229 63.424 62.100 0.158 0.000 1.137 250 T CB -0.160 68.756 68.868 0.081 0.000 0.879 250 T HN 0.691 nan 8.240 nan 0.000 0.467 251 D N 0.957 121.390 120.400 0.056 0.000 2.772 251 D HA -0.170 4.469 4.640 -0.001 0.000 0.233 251 D C -0.190 176.222 176.300 0.186 0.000 1.143 251 D CA 0.711 54.737 54.000 0.044 0.000 0.700 251 D CB -1.788 38.925 40.800 -0.146 0.000 1.076 251 D HN 0.567 nan 8.370 nan 0.000 0.430 252 S N -0.296 115.521 115.700 0.195 0.000 2.509 252 S HA 0.455 4.924 4.470 -0.001 0.000 0.287 252 S C 0.185 174.963 174.600 0.297 0.000 1.248 252 S CA 0.373 58.696 58.200 0.205 0.000 1.089 252 S CB 0.301 63.622 63.200 0.202 0.000 0.900 252 S HN 0.646 nan 8.310 nan 0.000 0.496 253 A N 7.662 130.604 122.820 0.204 0.000 2.893 253 A HA 0.535 4.854 4.320 -0.001 0.000 0.333 253 A C -2.769 174.788 177.584 -0.046 0.000 1.152 253 A CA -1.439 50.621 52.037 0.039 0.000 0.782 253 A CB 0.774 19.733 19.000 -0.068 0.000 1.108 253 A HN 0.648 nan 8.150 nan 0.000 0.469 254 P HA 0.294 nan 4.420 nan 0.000 0.276 254 P C -0.907 176.114 177.300 -0.465 0.000 1.230 254 P CA 0.484 63.434 63.100 -0.249 0.000 0.776 254 P CB 0.761 32.138 31.700 -0.538 0.000 0.888 255 H N -0.285 118.761 119.070 -0.040 0.000 2.768 255 H HA 0.232 4.788 4.556 -0.001 0.000 0.371 255 H C 0.407 175.722 175.328 -0.022 0.000 1.151 255 H CA -0.506 55.532 56.048 -0.017 0.000 1.165 255 H CB 2.084 31.864 29.762 0.030 0.000 1.722 255 H HN 0.432 nan 8.280 nan 0.000 0.543 256 S N 1.200 116.950 115.700 0.083 0.000 2.584 256 S HA 0.021 4.491 4.470 -0.001 0.000 0.270 256 S C 1.475 176.110 174.600 0.057 0.000 1.346 256 S CA -0.556 57.648 58.200 0.006 0.000 1.018 256 S CB 1.559 64.731 63.200 -0.046 0.000 0.899 256 S HN 0.797 nan 8.310 nan 0.000 0.542 257 R N 0.788 121.289 120.500 0.002 0.000 2.105 257 R HA -0.183 4.157 4.340 -0.001 0.000 0.239 257 R C 1.866 178.251 176.300 0.142 0.000 1.135 257 R CA 2.092 58.249 56.100 0.095 0.000 0.967 257 R CB -0.737 29.590 30.300 0.046 0.000 0.861 257 R HN 0.934 nan 8.270 nan 0.000 0.442 258 H N -1.053 118.055 119.070 0.064 0.000 2.489 258 H HA 0.022 4.577 4.556 -0.001 0.000 0.293 258 H C 1.606 176.950 175.328 0.026 0.000 1.066 258 H CA 0.447 56.518 56.048 0.038 0.000 1.305 258 H CB 0.271 30.051 29.762 0.029 0.000 1.386 258 H HN 0.053 nan 8.280 nan 0.000 0.551 259 R N 0.325 120.911 120.500 0.144 0.000 2.300 259 R HA 0.069 4.408 4.340 -0.001 0.000 0.199 259 R C 1.322 177.633 176.300 0.018 0.000 0.920 259 R CA 0.235 56.379 56.100 0.073 0.000 1.046 259 R CB 0.416 30.766 30.300 0.083 0.000 0.984 259 R HN 0.287 nan 8.270 nan 0.000 0.493 260 K N 0.710 121.136 120.400 0.044 0.000 2.240 260 K HA 0.111 4.430 4.320 -0.001 0.000 0.202 260 K C 0.254 176.796 176.600 -0.096 0.000 1.053 260 K CA 0.560 56.827 56.287 -0.033 0.000 0.973 260 K CB 0.489 32.987 32.500 -0.003 0.000 0.924 260 K HN 0.158 nan 8.250 nan 0.000 0.477 261 E N 1.769 121.952 120.200 -0.029 0.000 2.026 261 E HA 0.133 4.482 4.350 -0.001 0.000 0.253 261 E C -0.449 176.149 176.600 -0.002 0.000 1.056 261 E CA -0.113 56.271 56.400 -0.027 0.000 0.927 261 E CB 0.775 30.502 29.700 0.045 0.000 1.172 261 E HN -0.011 nan 8.360 nan 0.000 0.445 262 T N -1.020 113.512 114.554 -0.036 0.000 2.693 262 T HA 0.070 4.419 4.350 -0.001 0.000 0.304 262 T C 1.081 175.748 174.700 -0.055 0.000 1.471 262 T CA 0.039 62.120 62.100 -0.033 0.000 0.993 262 T CB 0.813 69.671 68.868 -0.016 0.000 1.554 262 T HN 0.241 nan 8.240 nan 0.000 0.496 263 S N -0.285 115.385 115.700 -0.050 0.000 2.399 263 S HA -0.001 4.469 4.470 -0.001 0.000 0.231 263 S C 1.086 175.642 174.600 -0.074 0.000 1.022 263 S CA 0.883 59.048 58.200 -0.057 0.000 0.983 263 S CB -0.536 62.637 63.200 -0.045 0.000 0.803 263 S HN 0.767 nan 8.310 nan 0.000 0.480 264 C N 2.554 121.811 119.300 -0.072 0.000 2.801 264 C HA 0.736 5.196 4.460 -0.001 0.000 0.296 264 C C 0.687 175.626 174.990 -0.086 0.000 1.054 264 C CA -0.734 58.232 59.018 -0.086 0.000 1.442 264 C CB -0.337 27.366 27.740 -0.062 0.000 1.860 264 C HN 0.594 nan 8.230 nan 0.000 0.459 265 G N 3.616 112.343 108.800 -0.122 0.000 2.415 265 G HA2 0.463 4.422 3.960 -0.001 0.000 0.269 265 G HA3 0.463 4.422 3.960 -0.001 0.000 0.269 265 G C 0.157 175.033 174.900 -0.041 0.000 1.209 265 G CA -0.119 44.923 45.100 -0.097 0.000 0.835 265 G HN 0.932 nan 8.290 nan 0.000 0.534 266 C N 0.897 120.132 119.300 -0.109 0.000 2.652 266 C HA 0.555 5.015 4.460 -0.001 0.000 0.412 266 C C 1.295 176.230 174.990 -0.091 0.000 1.294 266 C CA -0.357 58.518 59.018 -0.238 0.000 2.127 266 C CB 0.090 27.342 27.740 -0.814 0.000 2.691 266 C HN 0.894 nan 8.230 nan 0.000 0.615 267 A N 2.154 124.909 122.820 -0.108 0.000 2.363 267 A HA 0.696 5.015 4.320 -0.001 0.000 0.270 267 A C 0.457 177.981 177.584 -0.100 0.000 1.121 267 A CA 0.469 52.326 52.037 -0.301 0.000 0.800 267 A CB -0.160 18.535 19.000 -0.509 0.000 1.052 267 A HN 1.975 nan 8.150 nan 0.000 0.493 268 G N 0.096 108.881 108.800 -0.026 0.000 2.326 268 G HA2 0.317 4.277 3.960 -0.001 0.000 0.299 268 G HA3 0.317 4.277 3.960 -0.001 0.000 0.299 268 G C -0.934 174.078 174.900 0.186 0.000 1.643 268 G CA -0.533 44.645 45.100 0.129 0.000 0.916 268 G HN 1.084 nan 8.290 nan 0.000 0.700 269 C N 2.381 121.753 119.300 0.121 0.000 2.303 269 C HA 0.558 5.018 4.460 -0.001 0.000 0.326 269 C C 0.417 175.527 174.990 0.201 0.000 1.285 269 C CA -0.556 58.554 59.018 0.153 0.000 1.675 269 C CB 0.271 28.004 27.740 -0.012 0.000 2.289 269 C HN 0.682 nan 8.230 nan 0.000 0.512 270 F N 5.826 125.832 119.950 0.092 0.000 2.567 270 F HA 0.253 4.779 4.527 -0.001 0.000 0.352 270 F C 1.020 176.857 175.800 0.062 0.000 1.229 270 F CA -0.911 57.117 58.000 0.047 0.000 1.228 270 F CB -0.255 38.756 39.000 0.019 0.000 1.568 270 F HN 0.717 nan 8.300 nan 0.000 0.634 271 N N 2.690 121.322 118.700 -0.112 0.000 2.236 271 N HA 0.097 4.837 4.740 -0.001 0.000 0.196 271 N C 1.485 176.889 175.510 -0.177 0.000 1.114 271 N CA 0.594 53.542 53.050 -0.171 0.000 0.859 271 N CB -0.413 37.850 38.487 -0.374 0.000 0.982 271 N HN 0.331 nan 8.380 nan 0.000 0.493 272 A N 1.552 124.235 122.820 -0.229 0.000 1.948 272 A HA -0.041 4.278 4.320 -0.001 0.000 0.220 272 A C -0.163 177.408 177.584 -0.022 0.000 1.177 272 A CA 1.281 53.294 52.037 -0.040 0.000 0.636 272 A CB -1.479 17.574 19.000 0.088 0.000 0.815 272 A HN 0.316 nan 8.150 nan 0.000 0.449 273 P HA -0.052 nan 4.420 nan 0.000 0.223 273 P C 1.136 178.455 177.300 0.032 0.000 1.151 273 P CA 1.775 64.810 63.100 -0.108 0.000 0.787 273 P CB 0.081 31.510 31.700 -0.452 0.000 0.788 274 S N -3.149 112.575 115.700 0.041 0.000 2.733 274 S HA 0.444 4.914 4.470 -0.001 0.000 0.247 274 S C 1.670 176.392 174.600 0.203 0.000 1.043 274 S CA 0.197 58.476 58.200 0.132 0.000 1.066 274 S CB -0.424 62.849 63.200 0.122 0.000 1.045 274 S HN 0.028 nan 8.310 nan 0.000 0.586 275 A N 2.457 125.389 122.820 0.187 0.000 1.865 275 A HA 0.052 4.372 4.320 -0.001 0.000 0.217 275 A C 2.084 179.846 177.584 0.296 0.000 1.191 275 A CA 1.685 53.813 52.037 0.152 0.000 0.623 275 A CB -0.928 18.174 19.000 0.170 0.000 0.826 275 A HN 0.492 nan 8.150 nan 0.000 0.444 276 L N 0.089 121.574 121.223 0.437 0.000 2.012 276 L HA -0.067 4.272 4.340 -0.001 0.000 0.210 276 L C 2.475 179.602 176.870 0.427 0.000 1.073 276 L CA 2.415 57.571 54.840 0.527 0.000 0.748 276 L CB -1.074 41.189 42.059 0.340 0.000 0.891 276 L HN 0.333 nan 8.230 nan 0.000 0.431 277 G N -2.095 106.879 108.800 0.290 0.000 2.432 277 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.219 277 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.219 277 G C 1.579 176.608 174.900 0.215 0.000 1.135 277 G CA 0.878 46.127 45.100 0.249 0.000 0.767 277 G HN 0.480 nan 8.290 nan 0.000 0.550 278 S N 0.009 115.827 115.700 0.197 0.000 2.368 278 S HA -0.069 4.400 4.470 -0.001 0.000 0.224 278 S C 2.058 176.739 174.600 0.135 0.000 1.029 278 S CA 0.962 59.239 58.200 0.130 0.000 0.988 278 S CB -0.392 62.892 63.200 0.139 0.000 0.838 278 S HN 0.475 nan 8.310 nan 0.000 0.462 279 Y N 1.883 122.346 120.300 0.272 0.000 2.181 279 Y HA -0.056 4.494 4.550 -0.001 0.000 0.288 279 Y C 2.675 178.734 175.900 0.265 0.000 1.146 279 Y CA 0.490 58.814 58.100 0.373 0.000 1.164 279 Y CB -0.975 37.847 38.460 0.603 0.000 0.982 279 Y HN 0.251 nan 8.280 nan 0.000 0.515 280 A N 0.284 123.137 122.820 0.056 0.000 1.917 280 A HA -0.228 4.092 4.320 -0.001 0.000 0.219 280 A C 2.486 179.833 177.584 -0.394 0.000 1.182 280 A CA 2.164 53.725 52.037 -0.794 0.000 0.633 280 A CB -1.320 16.944 19.000 -1.227 0.000 0.819 280 A HN 0.425 nan 8.150 nan 0.000 0.448 281 A N -0.712 122.083 122.820 -0.043 0.000 1.908 281 A HA -0.019 4.301 4.320 -0.001 0.000 0.218 281 A C 2.261 179.889 177.584 0.073 0.000 1.181 281 A CA 1.898 54.017 52.037 0.136 0.000 0.627 281 A CB -0.967 18.134 19.000 0.168 0.000 0.818 281 A HN 0.421 nan 8.150 nan 0.000 0.445 282 V N -1.329 118.622 119.914 0.062 0.000 2.295 282 V HA -0.241 3.879 4.120 -0.001 0.000 0.246 282 V C 2.313 178.375 176.094 -0.053 0.000 1.049 282 V CA 2.098 64.389 62.300 -0.014 0.000 1.024 282 V CB -1.005 30.791 31.823 -0.046 0.000 0.648 282 V HN 0.574 nan 8.190 nan 0.000 0.447 283 F N 0.446 120.363 119.950 -0.055 0.000 2.171 283 F HA -0.185 4.341 4.527 -0.001 0.000 0.300 283 F C 2.533 178.297 175.800 -0.061 0.000 1.090 283 F CA 2.055 60.023 58.000 -0.052 0.000 1.293 283 F CB -0.249 38.725 39.000 -0.043 0.000 1.013 283 F HN 0.200 nan 8.300 nan 0.000 0.486 284 E N 0.582 120.828 120.200 0.078 0.000 2.072 284 E HA -0.228 4.122 4.350 -0.001 0.000 0.191 284 E C 1.913 178.557 176.600 0.074 0.000 0.985 284 E CA 1.463 57.913 56.400 0.083 0.000 0.801 284 E CB -0.100 29.706 29.700 0.176 0.000 0.750 284 E HN 0.488 nan 8.360 nan 0.000 0.452 285 E N -0.408 119.823 120.200 0.052 0.000 2.204 285 E HA -0.147 4.203 4.350 -0.001 0.000 0.195 285 E C 1.579 178.180 176.600 0.003 0.000 0.990 285 E CA 0.821 57.235 56.400 0.024 0.000 0.821 285 E CB 0.069 29.771 29.700 0.003 0.000 0.750 285 E HN 0.316 nan 8.360 nan 0.000 0.477 286 M N 0.487 120.078 119.600 -0.016 0.000 2.563 286 M HA 0.058 4.538 4.480 -0.001 0.000 0.231 286 M C -0.091 176.221 176.300 0.020 0.000 1.136 286 M CA 0.226 55.511 55.300 -0.026 0.000 1.026 286 M CB -0.388 32.152 32.600 -0.100 0.000 1.597 286 M HN -0.008 nan 8.290 nan 0.000 0.495 287 N N 0.973 119.698 118.700 0.042 0.000 2.727 287 N HA -0.177 4.562 4.740 -0.001 0.000 0.249 287 N C 0.160 175.716 175.510 0.077 0.000 1.048 287 N CA 0.933 54.015 53.050 0.054 0.000 0.714 287 N CB -1.194 37.318 38.487 0.041 0.000 0.959 287 N HN 0.521 nan 8.380 nan 0.000 0.544 288 A N -0.578 122.317 122.820 0.124 0.000 2.616 288 A HA 0.366 4.686 4.320 -0.001 0.000 0.294 288 A C 1.611 179.367 177.584 0.287 0.000 1.091 288 A CA -0.423 51.746 52.037 0.221 0.000 0.971 288 A CB 0.234 19.416 19.000 0.304 0.000 1.222 288 A HN 0.238 nan 8.150 nan 0.000 0.521 289 L N -0.704 120.604 121.223 0.141 0.000 2.127 289 L HA -0.248 4.091 4.340 -0.001 0.000 0.211 289 L C 2.918 179.813 176.870 0.041 0.000 1.089 289 L CA 1.442 56.318 54.840 0.060 0.000 0.757 289 L CB -0.331 41.705 42.059 -0.040 0.000 0.899 289 L HN 0.536 nan 8.230 nan 0.000 0.434 290 A N -1.037 121.757 122.820 -0.044 0.000 2.076 290 A HA -0.218 4.101 4.320 -0.001 0.000 0.220 290 A C 1.836 179.354 177.584 -0.111 0.000 1.160 290 A CA 1.451 53.413 52.037 -0.126 0.000 0.653 290 A CB -0.589 18.261 19.000 -0.250 0.000 0.801 290 A HN 0.484 nan 8.150 nan 0.000 0.455 291 H N -2.879 116.287 119.070 0.160 0.000 2.575 291 H HA 0.116 4.671 4.556 -0.001 0.000 0.267 291 H C 1.477 176.810 175.328 0.009 0.000 0.966 291 H CA 0.208 56.355 56.048 0.166 0.000 1.165 291 H CB -0.242 29.703 29.762 0.306 0.000 1.433 291 H HN 0.591 nan 8.280 nan 0.000 0.544 292 F N 2.547 122.321 119.950 -0.292 0.000 2.069 292 F HA -0.198 4.328 4.527 -0.001 0.000 0.298 292 F C 2.475 178.085 175.800 -0.317 0.000 1.113 292 F CA 1.913 59.444 58.000 -0.782 0.000 1.214 292 F CB -0.028 38.571 39.000 -0.668 0.000 0.978 292 F HN 0.112 nan 8.300 nan 0.000 0.474 293 E N 0.177 120.231 120.200 -0.244 0.000 2.058 293 E HA -0.259 4.091 4.350 -0.001 0.000 0.194 293 E C 2.292 178.789 176.600 -0.172 0.000 0.997 293 E CA 1.273 57.525 56.400 -0.248 0.000 0.801 293 E CB -0.443 29.228 29.700 -0.049 0.000 0.746 293 E HN 0.471 nan 8.360 nan 0.000 0.450 294 A N 0.600 123.395 122.820 -0.042 0.000 1.908 294 A HA -0.210 4.109 4.320 -0.001 0.000 0.218 294 A C 2.045 179.640 177.584 0.020 0.000 1.181 294 A CA 1.560 53.604 52.037 0.011 0.000 0.627 294 A CB -0.999 18.053 19.000 0.086 0.000 0.818 294 A HN 0.549 nan 8.150 nan 0.000 0.445 295 F N 0.410 120.290 119.950 -0.117 0.000 2.102 295 F HA -0.234 4.292 4.527 -0.001 0.000 0.298 295 F C 2.339 178.068 175.800 -0.118 0.000 1.105 295 F CA 1.981 59.943 58.000 -0.063 0.000 1.239 295 F CB -0.459 38.517 39.000 -0.041 0.000 0.991 295 F HN 0.297 nan 8.300 nan 0.000 0.474 296 C N -0.711 118.430 119.300 -0.266 0.000 2.485 296 C HA 0.081 4.541 4.460 -0.001 0.000 0.277 296 C C 2.316 177.217 174.990 -0.148 0.000 1.376 296 C CA 1.185 60.019 59.018 -0.307 0.000 1.759 296 C CB -0.903 26.541 27.740 -0.494 0.000 1.970 296 C HN 0.546 nan 8.230 nan 0.000 0.509 297 S N -0.824 114.792 115.700 -0.139 0.000 2.728 297 S HA 0.335 4.805 4.470 -0.001 0.000 0.257 297 S C 1.075 175.639 174.600 -0.060 0.000 1.060 297 S CA -0.102 58.052 58.200 -0.077 0.000 1.126 297 S CB 0.252 63.377 63.200 -0.126 0.000 1.099 297 S HN 0.455 nan 8.310 nan 0.000 0.617 298 L N 0.501 121.678 121.223 -0.076 0.000 2.663 298 L HA 0.294 4.633 4.340 -0.001 0.000 0.218 298 L C 1.529 178.318 176.870 -0.134 0.000 1.043 298 L CA 0.143 54.932 54.840 -0.084 0.000 0.876 298 L CB -0.382 41.644 42.059 -0.055 0.000 1.263 298 L HN 0.078 nan 8.230 nan 0.000 0.486 299 N N 1.279 119.898 118.700 -0.136 0.000 2.120 299 N HA -0.125 4.614 4.740 -0.001 0.000 0.188 299 N C 1.785 176.987 175.510 -0.513 0.000 1.024 299 N CA 1.719 54.674 53.050 -0.159 0.000 0.852 299 N CB -0.558 37.948 38.487 0.031 0.000 1.003 299 N HN 0.334 nan 8.380 nan 0.000 0.424 300 G N 1.486 109.687 108.800 -0.998 0.000 2.414 300 G HA2 -0.129 3.830 3.960 -0.001 0.000 0.215 300 G HA3 -0.129 3.830 3.960 -0.001 0.000 0.215 300 G C -0.741 173.373 174.900 -1.309 0.000 1.188 300 G CA 0.475 44.227 45.100 -2.247 0.000 0.783 300 G HN 0.329 nan 8.290 nan 0.000 0.537 301 P HA -0.118 nan 4.420 nan 0.000 0.215 301 P C 1.837 179.002 177.300 -0.224 0.000 1.153 301 P CA 1.550 64.489 63.100 -0.268 0.000 0.853 301 P CB -0.050 31.610 31.700 -0.068 0.000 0.788 302 Q N -1.469 118.200 119.800 -0.218 0.000 2.050 302 Q HA -0.206 4.133 4.340 -0.001 0.000 0.202 302 Q C 2.004 177.912 176.000 -0.154 0.000 0.980 302 Q CA 1.455 57.167 55.803 -0.152 0.000 0.840 302 Q CB -0.707 27.961 28.738 -0.117 0.000 0.898 302 Q HN 0.114 nan 8.270 nan 0.000 0.424 303 F N -0.196 119.563 119.950 -0.317 0.000 2.146 303 F HA -0.180 4.347 4.527 -0.001 0.000 0.298 303 F C 1.311 176.944 175.800 -0.278 0.000 1.096 303 F CA 1.333 59.167 58.000 -0.278 0.000 1.275 303 F CB -0.171 38.693 39.000 -0.227 0.000 1.008 303 F HN 0.128 nan 8.300 nan 0.000 0.480 304 Y N 0.380 120.456 120.300 -0.374 0.000 2.583 304 Y HA 0.196 4.745 4.550 -0.001 0.000 0.293 304 Y C 1.870 177.635 175.900 -0.225 0.000 1.157 304 Y CA 0.652 58.571 58.100 -0.302 0.000 1.315 304 Y CB -0.432 37.849 38.460 -0.297 0.000 1.021 304 Y HN 0.192 nan 8.280 nan 0.000 0.536 305 G N 0.721 109.458 108.800 -0.106 0.000 2.198 305 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.257 305 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.257 305 G C -0.276 174.604 174.900 -0.032 0.000 1.042 305 G CA 0.113 45.162 45.100 -0.085 0.000 0.791 305 G HN 0.264 nan 8.290 nan 0.000 0.502 306 L N 0.600 121.812 121.223 -0.019 0.000 2.330 306 L HA 0.622 4.961 4.340 -0.001 0.000 0.271 306 L C -1.569 175.285 176.870 -0.025 0.000 1.013 306 L CA -2.527 52.313 54.840 -0.001 0.000 0.816 306 L CB 1.908 44.002 42.059 0.057 0.000 1.287 306 L HN -0.040 nan 8.230 nan 0.000 0.435 307 P HA 0.144 nan 4.420 nan 0.000 0.274 307 P C -0.874 176.398 177.300 -0.047 0.000 1.231 307 P CA -0.553 62.520 63.100 -0.046 0.000 0.790 307 P CB 0.746 32.416 31.700 -0.050 0.000 0.951 308 M N 0.528 120.088 119.600 -0.067 0.000 2.226 308 M HA 0.259 4.739 4.480 -0.001 0.000 0.324 308 M C 0.182 176.412 176.300 -0.117 0.000 1.112 308 M CA -0.067 55.182 55.300 -0.084 0.000 1.176 308 M CB -0.166 32.371 32.600 -0.105 0.000 1.430 308 M HN 0.098 nan 8.290 nan 0.000 0.462 309 N N 1.144 119.758 118.700 -0.142 0.000 2.453 309 N HA 0.012 4.752 4.740 -0.001 0.000 0.253 309 N C 0.717 176.069 175.510 -0.263 0.000 1.252 309 N CA 0.209 53.152 53.050 -0.179 0.000 0.917 309 N CB 1.232 39.612 38.487 -0.178 0.000 1.117 309 N HN 0.837 nan 8.380 nan 0.000 0.442 310 T N -0.168 114.242 114.554 -0.240 0.000 2.894 310 T HA 0.087 4.436 4.350 -0.001 0.000 0.258 310 T C 0.992 175.423 174.700 -0.449 0.000 1.043 310 T CA 0.823 62.759 62.100 -0.273 0.000 1.141 310 T CB -0.339 68.440 68.868 -0.149 0.000 0.873 310 T HN 0.546 nan 8.240 nan 0.000 0.449 311 G N -0.592 107.979 108.800 -0.382 0.000 2.553 311 G HA2 0.476 4.436 3.960 -0.001 0.000 0.278 311 G HA3 0.476 4.436 3.960 -0.001 0.000 0.278 311 G C -1.159 173.326 174.900 -0.692 0.000 1.349 311 G CA -0.813 44.052 45.100 -0.393 0.000 1.037 311 G HN 0.510 nan 8.290 nan 0.000 0.508 312 W N -2.481 118.801 121.300 -0.030 0.000 2.962 312 W HA 0.588 5.247 4.660 -0.001 0.000 0.341 312 W C -0.912 175.583 176.519 -0.039 0.000 1.155 312 W CA -0.763 56.564 57.345 -0.031 0.000 1.165 312 W CB 2.233 31.683 29.460 -0.017 0.000 1.435 312 W HN 0.289 nan 8.180 nan 0.000 0.546 313 V N 1.536 121.587 119.914 0.228 0.000 2.638 313 V HA 0.369 4.488 4.120 -0.001 0.000 0.306 313 V C -0.661 175.519 176.094 0.144 0.000 1.052 313 V CA -1.168 61.200 62.300 0.113 0.000 0.885 313 V CB 1.788 33.616 31.823 0.009 0.000 0.999 313 V HN 0.518 nan 8.190 nan 0.000 0.424 314 E N 4.567 124.835 120.200 0.114 0.000 2.171 314 E HA 0.629 4.979 4.350 -0.001 0.000 0.271 314 E C -1.398 175.283 176.600 0.135 0.000 0.916 314 E CA -0.642 55.829 56.400 0.118 0.000 0.774 314 E CB 2.541 32.292 29.700 0.086 0.000 1.128 314 E HN 0.469 nan 8.360 nan 0.000 0.403 315 L N 3.018 124.349 121.223 0.180 0.000 2.307 315 L HA 0.501 4.840 4.340 -0.001 0.000 0.284 315 L C -0.346 176.760 176.870 0.395 0.000 1.023 315 L CA -1.130 53.870 54.840 0.267 0.000 0.810 315 L CB 1.486 43.681 42.059 0.227 0.000 1.231 315 L HN 0.322 nan 8.230 nan 0.000 0.423 316 V N 0.431 120.545 119.914 0.333 0.000 2.628 316 V HA 0.505 4.624 4.120 -0.001 0.000 0.306 316 V C 0.184 176.262 176.094 -0.026 0.000 1.045 316 V CA -0.971 61.440 62.300 0.185 0.000 0.905 316 V CB 1.682 33.547 31.823 0.070 0.000 0.997 316 V HN 0.815 nan 8.190 nan 0.000 0.436 317 R N 2.068 122.300 120.500 -0.447 0.000 4.576 317 R HA 0.225 4.565 4.340 -0.001 0.000 0.185 317 R C -0.969 175.076 176.300 -0.424 0.000 1.837 317 R CA -0.126 55.432 56.100 -0.904 0.000 1.520 317 R CB -0.591 28.991 30.300 -1.196 0.000 1.403 317 R HN 0.846 nan 8.270 nan 0.000 0.831 318 D N 1.513 121.769 120.400 -0.241 0.000 2.408 318 D HA 0.107 4.746 4.640 -0.001 0.000 0.243 318 D C -0.655 175.579 176.300 -0.109 0.000 1.075 318 D CA -0.392 53.524 54.000 -0.140 0.000 0.832 318 D CB 1.592 42.349 40.800 -0.071 0.000 1.162 318 D HN 0.261 nan 8.370 nan 0.000 0.515 319 E N 1.994 122.131 120.200 -0.105 0.000 2.328 319 E HA 0.109 4.458 4.350 -0.001 0.000 0.265 319 E C -0.056 176.522 176.600 -0.037 0.000 1.057 319 E CA 0.227 56.583 56.400 -0.073 0.000 0.916 319 E CB 0.861 30.517 29.700 -0.074 0.000 0.993 319 E HN 0.297 nan 8.360 nan 0.000 0.446 320 Q N 2.041 121.831 119.800 -0.018 0.000 2.458 320 Q HA 0.319 4.658 4.340 -0.001 0.000 0.282 320 Q C -0.757 175.244 176.000 0.001 0.000 1.106 320 Q CA -0.862 54.940 55.803 -0.001 0.000 0.814 320 Q CB 2.272 31.019 28.738 0.015 0.000 1.425 320 Q HN 0.427 nan 8.270 nan 0.000 0.437 321 Q N 1.074 120.876 119.800 0.004 0.000 2.293 321 Q HA 0.401 4.740 4.340 -0.001 0.000 0.261 321 Q C -0.581 175.423 176.000 0.006 0.000 0.960 321 Q CA -0.758 55.045 55.803 0.000 0.000 0.882 321 Q CB 1.560 30.297 28.738 -0.002 0.000 1.275 321 Q HN 0.394 nan 8.270 nan 0.000 0.445 322 I N 4.075 124.642 120.570 -0.005 0.000 2.556 322 I HA 0.136 4.306 4.170 -0.001 0.000 0.284 322 I C -2.016 174.096 176.117 -0.008 0.000 1.114 322 I CA -2.429 58.866 61.300 -0.008 0.000 1.418 322 I CB -0.147 37.831 38.000 -0.037 0.000 1.394 322 I HN 0.304 nan 8.210 nan 0.000 0.552 323 P HA 0.054 nan 4.420 nan 0.000 0.267 323 P C 1.004 178.300 177.300 -0.007 0.000 1.200 323 P CA 0.026 63.134 63.100 0.012 0.000 0.772 323 P CB 0.576 32.299 31.700 0.038 0.000 0.855 324 G N 1.456 110.254 108.800 -0.004 0.000 2.511 324 G HA2 -0.094 3.866 3.960 -0.001 0.000 0.217 324 G HA3 -0.094 3.866 3.960 -0.001 0.000 0.217 324 G C 0.392 175.282 174.900 -0.016 0.000 1.133 324 G CA 0.414 45.504 45.100 -0.016 0.000 0.792 324 G HN 0.645 nan 8.290 nan 0.000 0.539 325 N N -1.459 117.245 118.700 0.007 0.000 2.367 325 N HA 0.459 5.198 4.740 -0.001 0.000 0.278 325 N C -1.704 173.834 175.510 0.046 0.000 1.117 325 N CA -0.739 52.322 53.050 0.018 0.000 0.867 325 N CB 1.777 40.274 38.487 0.016 0.000 1.649 325 N HN -0.130 nan 8.380 nan 0.000 0.479 326 I N 2.381 122.987 120.570 0.061 0.000 2.411 326 I HA 0.462 4.632 4.170 -0.001 0.000 0.284 326 I C 0.103 176.258 176.117 0.063 0.000 1.012 326 I CA -0.857 60.501 61.300 0.097 0.000 1.119 326 I CB 1.640 39.725 38.000 0.142 0.000 1.261 326 I HN 0.656 nan 8.210 nan 0.000 0.448 327 A N 7.819 130.679 122.820 0.067 0.000 2.477 327 A HA 0.590 4.910 4.320 -0.001 0.000 0.246 327 A C -0.293 177.309 177.584 0.030 0.000 1.078 327 A CA 0.200 52.260 52.037 0.038 0.000 0.770 327 A CB 0.320 19.345 19.000 0.042 0.000 1.011 327 A HN 0.717 nan 8.150 nan 0.000 0.494 328 L N 1.347 122.570 121.223 0.001 0.000 2.299 328 L HA 0.564 4.903 4.340 -0.001 0.000 0.268 328 L C 1.766 178.636 176.870 0.000 0.000 1.012 328 L CA -0.406 54.430 54.840 -0.007 0.000 0.816 328 L CB 1.354 43.391 42.059 -0.037 0.000 1.355 328 L HN 0.794 nan 8.230 nan 0.000 0.457 329 A N -0.186 122.636 122.820 0.003 0.000 1.841 329 A HA -0.164 4.156 4.320 -0.001 0.000 0.216 329 A C 1.271 178.861 177.584 0.009 0.000 1.199 329 A CA 2.072 54.115 52.037 0.009 0.000 0.621 329 A CB -0.394 18.613 19.000 0.012 0.000 0.835 329 A HN 0.821 nan 8.150 nan 0.000 0.445 330 D N -1.655 118.748 120.400 0.006 0.000 2.398 330 D HA 0.245 4.885 4.640 -0.001 0.000 0.210 330 D C -0.053 176.246 176.300 -0.002 0.000 1.094 330 D CA 0.242 54.252 54.000 0.017 0.000 0.839 330 D CB 0.512 41.331 40.800 0.033 0.000 0.963 330 D HN 0.433 nan 8.370 nan 0.000 0.506 331 D N -1.055 119.312 120.400 -0.056 0.000 3.455 331 D HA 0.378 5.017 4.640 -0.001 0.000 0.320 331 D C -1.147 175.077 176.300 -0.128 0.000 1.401 331 D CA -0.309 53.589 54.000 -0.171 0.000 0.982 331 D CB 0.904 41.515 40.800 -0.316 0.000 1.397 331 D HN -0.087 nan 8.370 nan 0.000 0.607 332 S N -0.665 114.936 115.700 -0.165 0.000 2.638 332 S HA 0.739 5.208 4.470 -0.001 0.000 0.274 332 S C -1.414 173.138 174.600 -0.081 0.000 1.157 332 S CA -0.875 57.273 58.200 -0.088 0.000 0.826 332 S CB 0.950 64.118 63.200 -0.052 0.000 1.139 332 S HN 0.383 nan 8.310 nan 0.000 0.474 333 L N 1.429 122.621 121.223 -0.053 0.000 2.346 333 L HA 0.661 5.000 4.340 -0.001 0.000 0.276 333 L C -1.052 175.844 176.870 0.043 0.000 1.006 333 L CA -1.094 53.719 54.840 -0.044 0.000 0.817 333 L CB 2.027 43.962 42.059 -0.208 0.000 1.272 333 L HN 0.563 nan 8.230 nan 0.000 0.421 334 V N 4.494 124.430 119.914 0.037 0.000 2.350 334 V HA 0.340 4.460 4.120 -0.001 0.000 0.276 334 V C -1.907 174.206 176.094 0.033 0.000 1.028 334 V CA -1.436 60.815 62.300 -0.081 0.000 0.860 334 V CB 1.220 32.759 31.823 -0.473 0.000 0.990 334 V HN 0.587 nan 8.190 nan 0.000 0.453 335 P HA 0.199 nan 4.420 nan 0.000 0.276 335 P C -0.427 176.879 177.300 0.010 0.000 1.244 335 P CA -0.636 62.463 63.100 -0.003 0.000 0.801 335 P CB 0.745 32.347 31.700 -0.163 0.000 1.006 336 F N 3.552 123.436 119.950 -0.110 0.000 2.602 336 F HA 0.013 4.540 4.527 -0.001 0.000 0.385 336 F C 1.204 176.990 175.800 -0.023 0.000 1.063 336 F CA 0.419 58.400 58.000 -0.033 0.000 1.233 336 F CB -0.616 38.362 39.000 -0.036 0.000 1.067 336 F HN 0.269 nan 8.300 nan 0.000 0.564 337 L N 4.030 124.991 121.223 -0.435 0.000 4.089 337 L HA -0.245 4.094 4.340 -0.001 0.000 0.408 337 L C 0.649 177.419 176.870 -0.165 0.000 1.184 337 L CA 0.096 54.722 54.840 -0.357 0.000 0.947 337 L CB -2.362 39.435 42.059 -0.437 0.000 2.066 337 L HN 0.871 nan 8.230 nan 0.000 0.851 338 A N 0.454 123.199 122.820 -0.126 0.000 2.567 338 A HA 0.380 4.700 4.320 -0.001 0.000 0.240 338 A C 1.681 179.225 177.584 -0.065 0.000 1.053 338 A CA 1.343 53.327 52.037 -0.088 0.000 0.755 338 A CB 0.113 19.051 19.000 -0.103 0.000 0.978 338 A HN 1.557 nan 8.150 nan 0.000 0.507 339 G N 1.702 110.476 108.800 -0.044 0.000 2.212 339 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.266 339 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.266 339 G C 0.106 174.988 174.900 -0.030 0.000 0.978 339 G CA 0.700 45.782 45.100 -0.029 0.000 0.632 339 G HN 0.913 nan 8.290 nan 0.000 0.537 340 E N 0.622 120.795 120.200 -0.044 0.000 2.319 340 E HA 0.476 4.826 4.350 -0.001 0.000 0.268 340 E C -0.241 176.340 176.600 -0.031 0.000 1.050 340 E CA -0.128 56.248 56.400 -0.040 0.000 0.878 340 E CB 0.756 30.422 29.700 -0.057 0.000 1.066 340 E HN 0.092 nan 8.360 nan 0.000 0.406 341 T N 1.838 116.378 114.554 -0.025 0.000 2.728 341 T HA 0.259 4.609 4.350 -0.001 0.000 0.296 341 T C -0.078 174.610 174.700 -0.021 0.000 0.940 341 T CA -0.639 61.449 62.100 -0.021 0.000 1.013 341 T CB 0.331 69.185 68.868 -0.023 0.000 0.912 341 T HN 0.313 nan 8.240 nan 0.000 0.484 342 V N 2.683 122.590 119.914 -0.012 0.000 2.713 342 V HA 0.576 4.696 4.120 -0.001 0.000 0.307 342 V C 1.325 177.412 176.094 -0.010 0.000 1.052 342 V CA -0.991 61.313 62.300 0.007 0.000 0.967 342 V CB 1.643 33.489 31.823 0.039 0.000 1.019 342 V HN 0.806 nan 8.190 nan 0.000 0.459 343 R N 1.662 122.158 120.500 -0.006 0.000 2.093 343 R HA 0.147 4.487 4.340 -0.001 0.000 0.224 343 R C -0.186 175.949 176.300 -0.276 0.000 1.101 343 R CA 0.601 56.614 56.100 -0.144 0.000 0.979 343 R CB 0.174 30.394 30.300 -0.133 0.000 0.877 343 R HN 0.749 nan 8.270 nan 0.000 0.441 344 W N -0.012 121.284 121.300 -0.007 0.000 2.573 344 W HA 0.461 5.120 4.660 -0.001 0.000 0.326 344 W C -0.710 175.821 176.519 0.020 0.000 1.049 344 W CA -0.513 56.831 57.345 -0.002 0.000 1.220 344 W CB 2.083 31.533 29.460 -0.017 0.000 1.373 344 W HN -0.157 nan 8.180 nan 0.000 0.507 345 S N 0.814 116.669 115.700 0.259 0.000 2.569 345 S HA 0.562 5.031 4.470 -0.001 0.000 0.280 345 S C -0.887 173.817 174.600 0.174 0.000 1.111 345 S CA -0.904 57.398 58.200 0.171 0.000 0.887 345 S CB 1.639 64.895 63.200 0.093 0.000 1.095 345 S HN 0.156 nan 8.310 nan 0.000 0.476 346 V N 2.679 122.670 119.914 0.129 0.000 2.614 346 V HA 0.270 4.390 4.120 -0.001 0.000 0.291 346 V C 0.597 176.736 176.094 0.075 0.000 1.049 346 V CA -0.238 62.122 62.300 0.100 0.000 1.038 346 V CB 1.014 32.872 31.823 0.058 0.000 0.980 346 V HN 0.813 nan 8.190 nan 0.000 0.481 347 K N 0.000 120.444 120.400 0.074 0.000 2.780 347 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 347 K CA 0.000 56.319 56.287 0.054 0.000 0.838 347 K CB 0.000 32.534 32.500 0.057 0.000 1.064 347 K HN 0.000 nan 8.250 nan 0.000 0.543