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 1xe3_1_F DATA FIRST_RESID 1 DATA SEQUENCE MSVHIEAKQG EIAESILLPG DPLRAKYIAE TFLEDVTCYN NVRGMLGFTG DATA SEQUENCE TYKGKRVSVQ GTGMGVPSIS IYVNELIQSY GVKNLIRVGT CGAIQKDVKV DATA SEQUENCE RDVIIAMTAC TDSNMNRLTF PGFDFAPAAN FDLLKKAYDA GTEKGLHVRV DATA SEQUENCE GNVLTADVFY RESMDMVKKL GDYGVLAVEM ETTALYTLAA KYGVNALSVL DATA SEQUENCE TVSDHIFTGE ETTSEERQTT FNEMIEIALD AAI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.294 176.300 -0.010 0.000 1.140 1 M CA 0.000 55.304 55.300 0.006 0.000 0.988 1 M CB 0.000 32.675 32.600 0.125 0.000 1.302 2 S N 0.560 116.307 115.700 0.078 0.000 2.661 2 S HA 0.466 4.936 4.470 -0.001 0.000 0.265 2 S C 0.814 175.441 174.600 0.045 0.000 1.225 2 S CA -0.128 58.112 58.200 0.067 0.000 0.986 2 S CB 1.760 65.068 63.200 0.179 0.000 1.008 2 S HN 1.306 nan 8.310 nan 0.000 0.565 3 V N 0.548 120.453 119.914 -0.015 0.000 2.667 3 V HA -0.006 4.114 4.120 -0.001 0.000 0.252 3 V C 1.204 177.101 176.094 -0.329 0.000 1.065 3 V CA 1.718 63.904 62.300 -0.189 0.000 1.083 3 V CB -1.209 30.448 31.823 -0.277 0.000 0.692 3 V HN 0.940 nan 8.190 nan 0.000 0.468 4 H N -0.541 118.541 119.070 0.020 0.000 2.755 4 H HA 0.530 5.085 4.556 -0.001 0.000 0.273 4 H C -0.102 175.321 175.328 0.158 0.000 1.055 4 H CA -0.112 55.955 56.048 0.033 0.000 1.191 4 H CB 0.396 30.067 29.762 -0.151 0.000 1.536 4 H HN 0.395 nan 8.280 nan 0.000 0.529 5 I N 1.479 122.200 120.570 0.251 0.000 2.499 5 I HA 0.115 4.285 4.170 -0.001 0.000 0.288 5 I C 0.442 176.675 176.117 0.194 0.000 1.048 5 I CA -0.478 60.964 61.300 0.236 0.000 1.062 5 I CB 2.337 40.471 38.000 0.223 0.000 1.238 5 I HN 0.264 nan 8.210 nan 0.000 0.426 6 E N 4.872 125.158 120.200 0.144 0.000 2.465 6 E HA 0.281 4.631 4.350 -0.001 0.000 0.191 6 E C 0.533 177.211 176.600 0.130 0.000 1.053 6 E CA -0.330 56.141 56.400 0.120 0.000 0.869 6 E CB 0.500 30.245 29.700 0.074 0.000 0.977 6 E HN 0.621 nan 8.360 nan 0.000 0.483 7 A N 1.879 124.770 122.820 0.117 0.000 2.466 7 A HA 0.139 4.459 4.320 -0.001 0.000 0.238 7 A C 0.203 177.904 177.584 0.195 0.000 1.074 7 A CA -0.284 51.782 52.037 0.049 0.000 0.774 7 A CB 0.460 19.230 19.000 -0.383 0.000 1.015 7 A HN 0.051 nan 8.150 nan 0.000 0.498 8 K N 0.997 121.475 120.400 0.130 0.000 2.127 8 K HA 0.284 4.603 4.320 -0.001 0.000 0.240 8 K C -0.083 176.618 176.600 0.169 0.000 1.024 8 K CA -0.656 55.708 56.287 0.129 0.000 0.918 8 K CB 0.196 32.736 32.500 0.068 0.000 1.108 8 K HN 0.674 nan 8.250 nan 0.000 0.485 9 Q N 0.080 119.940 119.800 0.100 0.000 2.289 9 Q HA 0.218 4.558 4.340 -0.001 0.000 0.273 9 Q C 0.962 176.997 176.000 0.059 0.000 1.029 9 Q CA 1.006 56.854 55.803 0.075 0.000 0.896 9 Q CB 0.258 29.000 28.738 0.007 0.000 1.182 9 Q HN 0.888 nan 8.270 nan 0.000 0.385 10 G N 2.850 111.688 108.800 0.065 0.000 2.175 10 G HA2 -0.305 3.654 3.960 -0.001 0.000 0.244 10 G HA3 -0.305 3.654 3.960 -0.001 0.000 0.244 10 G C 0.735 175.633 174.900 -0.003 0.000 0.982 10 G CA 0.330 45.446 45.100 0.027 0.000 0.641 10 G HN 0.605 nan 8.290 nan 0.000 0.527 11 E N -0.387 119.792 120.200 -0.034 0.000 2.358 11 E HA 0.177 4.526 4.350 -0.001 0.000 0.195 11 E C 0.855 177.313 176.600 -0.238 0.000 1.010 11 E CA 0.462 56.806 56.400 -0.093 0.000 0.856 11 E CB 0.234 29.880 29.700 -0.090 0.000 0.795 11 E HN 0.630 nan 8.360 nan 0.000 0.504 12 I N 1.022 121.402 120.570 -0.317 0.000 2.406 12 I HA 0.289 4.459 4.170 -0.001 0.000 0.290 12 I C 0.112 176.152 176.117 -0.128 0.000 0.999 12 I CA -0.945 60.121 61.300 -0.391 0.000 1.124 12 I CB 1.649 39.255 38.000 -0.656 0.000 1.289 12 I HN -0.118 nan 8.210 nan 0.000 0.441 13 A N 5.080 127.868 122.820 -0.054 0.000 2.386 13 A HA 0.163 4.483 4.320 -0.001 0.000 0.246 13 A C 1.099 178.686 177.584 0.006 0.000 1.089 13 A CA -0.021 52.016 52.037 -0.000 0.000 0.790 13 A CB 0.267 19.286 19.000 0.031 0.000 1.042 13 A HN 0.877 nan 8.150 nan 0.000 0.497 14 E N 0.152 120.363 120.200 0.018 0.000 2.150 14 E HA -0.054 4.295 4.350 -0.001 0.000 0.193 14 E C 0.091 176.706 176.600 0.026 0.000 0.985 14 E CA 1.079 57.492 56.400 0.022 0.000 0.814 14 E CB 0.038 29.752 29.700 0.023 0.000 0.752 14 E HN 0.543 nan 8.360 nan 0.000 0.466 15 S N 0.322 116.038 115.700 0.027 0.000 2.525 15 S HA 0.554 5.024 4.470 -0.001 0.000 0.290 15 S C -0.300 174.316 174.600 0.028 0.000 1.152 15 S CA -0.554 57.661 58.200 0.026 0.000 1.072 15 S CB 1.752 64.965 63.200 0.023 0.000 1.027 15 S HN 0.129 nan 8.310 nan 0.000 0.500 16 I N 2.597 123.183 120.570 0.026 0.000 2.722 16 I HA 0.401 4.570 4.170 -0.001 0.000 0.292 16 I C -1.743 174.383 176.117 0.016 0.000 1.267 16 I CA -0.782 60.538 61.300 0.033 0.000 1.036 16 I CB 1.158 39.188 38.000 0.050 0.000 1.281 16 I HN 0.481 nan 8.210 nan 0.000 0.423 17 L N 7.379 128.604 121.223 0.002 0.000 2.307 17 L HA 0.480 4.820 4.340 -0.001 0.000 0.282 17 L C -0.805 176.070 176.870 0.010 0.000 1.051 17 L CA -0.764 54.064 54.840 -0.021 0.000 0.804 17 L CB 1.450 43.462 42.059 -0.077 0.000 1.197 17 L HN 0.502 nan 8.230 nan 0.000 0.431 18 L N 5.387 126.617 121.223 0.012 0.000 2.502 18 L HA 0.342 4.682 4.340 -0.001 0.000 0.247 18 L C -2.237 174.644 176.870 0.018 0.000 1.180 18 L CA -1.550 53.302 54.840 0.020 0.000 0.956 18 L CB 1.269 43.351 42.059 0.038 0.000 1.282 18 L HN 0.328 nan 8.230 nan 0.000 0.470 19 P HA 0.131 nan 4.420 nan 0.000 0.276 19 P C 0.620 177.928 177.300 0.012 0.000 1.244 19 P CA -0.196 62.928 63.100 0.040 0.000 0.801 19 P CB 1.757 33.502 31.700 0.076 0.000 1.006 20 G N 0.472 109.281 108.800 0.016 0.000 2.396 20 G HA2 -0.099 3.861 3.960 -0.001 0.000 0.214 20 G HA3 -0.099 3.861 3.960 -0.001 0.000 0.214 20 G C 0.324 175.213 174.900 -0.018 0.000 1.166 20 G CA 0.465 45.562 45.100 -0.004 0.000 0.793 20 G HN 0.528 nan 8.290 nan 0.000 0.533 21 D N 0.586 120.983 120.400 -0.004 0.000 2.295 21 D HA 0.227 4.866 4.640 -0.001 0.000 0.248 21 D C -1.125 175.180 176.300 0.009 0.000 1.154 21 D CA -2.485 51.510 54.000 -0.008 0.000 0.857 21 D CB 2.093 42.884 40.800 -0.016 0.000 1.117 21 D HN 0.030 nan 8.370 nan 0.000 0.468 22 P HA -0.080 nan 4.420 nan 0.000 0.223 22 P C 1.551 178.902 177.300 0.084 0.000 1.151 22 P CA 0.641 63.757 63.100 0.026 0.000 0.787 22 P CB 0.412 32.107 31.700 -0.009 0.000 0.788 23 L N -1.155 120.101 121.223 0.056 0.000 2.313 23 L HA 0.007 4.347 4.340 -0.001 0.000 0.214 23 L C 2.703 179.623 176.870 0.083 0.000 1.119 23 L CA 0.761 55.641 54.840 0.066 0.000 0.809 23 L CB -0.602 41.473 42.059 0.026 0.000 0.933 23 L HN -0.126 nan 8.230 nan 0.000 0.449 24 R N 0.539 121.082 120.500 0.072 0.000 2.119 24 R HA 0.039 4.378 4.340 -0.001 0.000 0.222 24 R C 2.312 178.722 176.300 0.183 0.000 1.088 24 R CA 1.174 57.353 56.100 0.132 0.000 0.984 24 R CB -0.695 29.662 30.300 0.095 0.000 0.884 24 R HN 0.287 nan 8.270 nan 0.000 0.447 25 A N 1.536 124.436 122.820 0.133 0.000 1.902 25 A HA -0.186 4.133 4.320 -0.001 0.000 0.217 25 A C 2.231 179.809 177.584 -0.011 0.000 1.181 25 A CA 1.619 53.735 52.037 0.130 0.000 0.623 25 A CB -0.338 18.779 19.000 0.195 0.000 0.818 25 A HN 0.246 nan 8.150 nan 0.000 0.443 26 K N -1.613 118.787 120.400 -0.001 0.000 2.026 26 K HA -0.218 4.101 4.320 -0.001 0.000 0.208 26 K C 1.960 178.422 176.600 -0.230 0.000 1.048 26 K CA 1.837 57.910 56.287 -0.357 0.000 0.929 26 K CB -0.455 32.047 32.500 0.003 0.000 0.713 26 K HN 0.516 nan 8.250 nan 0.000 0.439 27 Y N 1.385 121.625 120.300 -0.099 0.000 2.114 27 Y HA -0.250 4.299 4.550 -0.001 0.000 0.282 27 Y C 1.744 177.667 175.900 0.038 0.000 1.165 27 Y CA 1.991 60.079 58.100 -0.020 0.000 1.148 27 Y CB -0.211 38.275 38.460 0.044 0.000 0.972 27 Y HN 0.051 nan 8.280 nan 0.000 0.504 28 I N 0.223 120.839 120.570 0.077 0.000 2.226 28 I HA -0.308 3.862 4.170 -0.001 0.000 0.245 28 I C 2.720 178.822 176.117 -0.026 0.000 1.100 28 I CA 1.234 62.578 61.300 0.073 0.000 1.374 28 I CB -0.818 37.210 38.000 0.046 0.000 1.057 28 I HN 0.359 nan 8.210 nan 0.000 0.413 29 A N 0.556 123.253 122.820 -0.206 0.000 1.877 29 A HA -0.225 4.095 4.320 -0.001 0.000 0.216 29 A C 2.224 179.671 177.584 -0.229 0.000 1.186 29 A CA 1.765 53.643 52.037 -0.266 0.000 0.620 29 A CB -0.626 18.005 19.000 -0.614 0.000 0.822 29 A HN 0.440 nan 8.150 nan 0.000 0.443 30 E N -1.000 119.016 120.200 -0.307 0.000 2.150 30 E HA -0.107 4.243 4.350 -0.001 0.000 0.193 30 E C 1.995 178.455 176.600 -0.233 0.000 0.985 30 E CA 1.528 57.789 56.400 -0.233 0.000 0.814 30 E CB -0.194 29.376 29.700 -0.217 0.000 0.752 30 E HN 0.610 nan 8.360 nan 0.000 0.466 31 T N -0.128 114.232 114.554 -0.324 0.000 2.809 31 T HA -0.020 4.329 4.350 -0.001 0.000 0.260 31 T C 1.228 175.637 174.700 -0.485 0.000 1.039 31 T CA 0.875 62.682 62.100 -0.488 0.000 1.141 31 T CB -0.086 68.288 68.868 -0.823 0.000 0.869 31 T HN 0.096 nan 8.240 nan 0.000 0.437 32 F N -0.220 119.628 119.950 -0.169 0.000 2.717 32 F HA 0.401 4.927 4.527 -0.001 0.000 0.295 32 F C 0.184 176.018 175.800 0.057 0.000 1.117 32 F CA -0.388 57.584 58.000 -0.045 0.000 1.361 32 F CB 0.397 39.315 39.000 -0.137 0.000 1.112 32 F HN 0.002 nan 8.300 nan 0.000 0.594 33 L N 0.388 121.691 121.223 0.135 0.000 2.334 33 L HA 0.389 4.728 4.340 -0.001 0.000 0.273 33 L C -0.046 176.857 176.870 0.055 0.000 1.013 33 L CA -1.149 53.765 54.840 0.123 0.000 0.816 33 L CB 1.343 43.449 42.059 0.079 0.000 1.278 33 L HN -0.074 nan 8.230 nan 0.000 0.431 34 E N 1.250 121.489 120.200 0.065 0.000 2.222 34 E HA 0.246 4.595 4.350 -0.001 0.000 0.267 34 E C -0.924 175.701 176.600 0.042 0.000 0.963 34 E CA -0.644 55.777 56.400 0.034 0.000 0.837 34 E CB 1.049 30.765 29.700 0.026 0.000 1.183 34 E HN 0.508 nan 8.360 nan 0.000 0.403 35 D N 0.722 121.141 120.400 0.032 0.000 2.697 35 D HA -0.160 4.479 4.640 -0.001 0.000 0.235 35 D C -0.142 176.196 176.300 0.062 0.000 1.167 35 D CA 0.646 54.671 54.000 0.041 0.000 0.656 35 D CB -1.395 39.428 40.800 0.040 0.000 1.025 35 D HN 0.232 nan 8.370 nan 0.000 0.419 36 V N -0.657 119.296 119.914 0.065 0.000 2.546 36 V HA 0.514 4.634 4.120 -0.001 0.000 0.284 36 V C 0.404 176.582 176.094 0.139 0.000 1.050 36 V CA 0.277 62.641 62.300 0.107 0.000 0.981 36 V CB 1.953 33.823 31.823 0.079 0.000 0.990 36 V HN 0.160 nan 8.190 nan 0.000 0.474 37 T N 5.883 120.541 114.554 0.173 0.000 2.855 37 T HA 0.356 4.705 4.350 -0.001 0.000 0.281 37 T C -0.604 174.184 174.700 0.147 0.000 1.007 37 T CA -0.252 61.938 62.100 0.149 0.000 1.009 37 T CB 1.156 70.098 68.868 0.122 0.000 0.983 37 T HN 1.028 nan 8.240 nan 0.000 0.455 38 C N 5.410 124.712 119.300 0.003 0.000 2.223 38 C HA 0.471 4.930 4.460 -0.001 0.000 0.324 38 C C 1.190 176.006 174.990 -0.291 0.000 1.196 38 C CA -0.839 57.950 59.018 -0.381 0.000 1.628 38 C CB -2.057 25.432 27.740 -0.419 0.000 2.229 38 C HN 1.016 nan 8.230 nan 0.000 0.486 39 Y N 3.535 123.697 120.300 -0.229 0.000 2.482 39 Y HA 0.390 4.939 4.550 -0.001 0.000 0.270 39 Y C 0.473 176.277 175.900 -0.161 0.000 1.152 39 Y CA -0.348 57.660 58.100 -0.154 0.000 1.292 39 Y CB -0.512 37.866 38.460 -0.137 0.000 1.070 39 Y HN 0.597 nan 8.280 nan 0.000 0.528 40 N N 0.474 118.964 118.700 -0.349 0.000 2.425 40 N HA 0.213 4.952 4.740 -0.001 0.000 0.289 40 N C -1.384 173.973 175.510 -0.255 0.000 1.074 40 N CA -0.440 52.499 53.050 -0.185 0.000 0.905 40 N CB 1.287 39.720 38.487 -0.090 0.000 1.586 40 N HN 0.121 nan 8.380 nan 0.000 0.490 41 N N 2.503 121.129 118.700 -0.123 0.000 2.305 41 N HA 0.104 4.843 4.740 -0.001 0.000 0.248 41 N C -1.279 174.214 175.510 -0.027 0.000 1.290 41 N CA -0.236 52.755 53.050 -0.098 0.000 0.873 41 N CB 0.615 39.049 38.487 -0.088 0.000 1.261 41 N HN 0.296 nan 8.380 nan 0.000 0.504 42 V N 1.629 121.550 119.914 0.012 0.000 2.521 42 V HA 0.255 4.375 4.120 -0.001 0.000 0.286 42 V C 0.541 176.686 176.094 0.084 0.000 1.034 42 V CA 0.136 62.469 62.300 0.055 0.000 1.045 42 V CB -0.026 31.845 31.823 0.080 0.000 0.974 42 V HN 0.587 nan 8.190 nan 0.000 0.480 43 R N 3.912 124.456 120.500 0.074 0.000 3.953 43 R HA -0.185 4.155 4.340 -0.001 0.000 0.340 43 R C 1.236 177.563 176.300 0.046 0.000 1.195 43 R CA 0.849 56.996 56.100 0.079 0.000 0.929 43 R CB -2.267 28.117 30.300 0.139 0.000 1.402 43 R HN 2.020 nan 8.270 nan 0.000 0.540 44 G N 0.149 108.959 108.800 0.017 0.000 2.166 44 G HA2 -0.365 3.594 3.960 -0.001 0.000 0.260 44 G HA3 -0.365 3.594 3.960 -0.001 0.000 0.260 44 G C 0.137 175.020 174.900 -0.028 0.000 0.986 44 G CA 0.611 45.707 45.100 -0.007 0.000 0.683 44 G HN 0.291 nan 8.290 nan 0.000 0.527 45 M N 1.523 121.106 119.600 -0.029 0.000 3.176 45 M HA 0.566 5.045 4.480 -0.001 0.000 0.284 45 M C 0.642 176.842 176.300 -0.166 0.000 1.392 45 M CA -0.819 54.427 55.300 -0.090 0.000 1.520 45 M CB -0.379 32.168 32.600 -0.089 0.000 1.100 45 M HN 0.166 nan 8.290 nan 0.000 0.555 46 L N 2.260 123.381 121.223 -0.169 0.000 2.490 46 L HA 0.433 4.772 4.340 -0.001 0.000 0.274 46 L C 0.899 177.511 176.870 -0.430 0.000 1.201 46 L CA -0.013 54.631 54.840 -0.327 0.000 0.869 46 L CB 0.107 42.067 42.059 -0.164 0.000 1.123 46 L HN 0.718 nan 8.230 nan 0.000 0.484 47 G N 2.559 110.834 108.800 -0.876 0.000 2.682 47 G HA2 0.711 4.671 3.960 -0.001 0.000 0.300 47 G HA3 0.711 4.671 3.960 -0.001 0.000 0.300 47 G C -1.512 172.418 174.900 -1.616 0.000 1.391 47 G CA -0.338 44.158 45.100 -1.006 0.000 0.990 47 G HN 0.274 nan 8.290 nan 0.000 0.501 48 F N -0.043 119.560 119.950 -0.579 0.000 2.588 48 F HA 0.703 5.229 4.527 -0.001 0.000 0.314 48 F C 0.279 176.154 175.800 0.125 0.000 1.069 48 F CA -0.737 57.124 58.000 -0.231 0.000 0.931 48 F CB 3.065 42.000 39.000 -0.108 0.000 1.260 48 F HN 0.345 nan 8.300 nan 0.000 0.465 49 T N 0.836 115.611 114.554 0.368 0.000 2.861 49 T HA 0.778 5.127 4.350 -0.001 0.000 0.287 49 T C -0.131 174.684 174.700 0.192 0.000 1.003 49 T CA -0.806 61.459 62.100 0.275 0.000 0.977 49 T CB 1.793 70.805 68.868 0.240 0.000 0.996 49 T HN 0.959 nan 8.240 nan 0.000 0.448 50 G N 1.069 109.956 108.800 0.145 0.000 2.815 50 G HA2 0.744 4.703 3.960 -0.001 0.000 0.305 50 G HA3 0.744 4.703 3.960 -0.001 0.000 0.305 50 G C -0.875 174.088 174.900 0.104 0.000 1.277 50 G CA -0.603 44.565 45.100 0.112 0.000 0.795 50 G HN 0.849 nan 8.290 nan 0.000 0.528 51 T N -2.581 112.033 114.554 0.101 0.000 2.856 51 T HA 0.641 4.990 4.350 -0.001 0.000 0.283 51 T C -1.587 173.216 174.700 0.172 0.000 1.008 51 T CA -0.600 61.565 62.100 0.108 0.000 0.997 51 T CB 1.969 70.875 68.868 0.064 0.000 0.992 51 T HN 0.689 nan 8.240 nan 0.000 0.454 52 Y N 2.027 122.344 120.300 0.028 0.000 2.331 52 Y HA 0.439 4.988 4.550 -0.001 0.000 0.334 52 Y C 0.419 176.332 175.900 0.022 0.000 0.960 52 Y CA -1.207 56.912 58.100 0.032 0.000 1.130 52 Y CB 1.219 39.699 38.460 0.033 0.000 1.164 52 Y HN 0.980 nan 8.280 nan 0.000 0.458 53 K N 4.836 124.966 120.400 -0.450 0.000 3.156 53 K HA -0.249 4.070 4.320 -0.001 0.000 0.266 53 K C 0.958 177.477 176.600 -0.136 0.000 0.966 53 K CA 0.999 57.074 56.287 -0.353 0.000 0.719 53 K CB -1.525 30.696 32.500 -0.464 0.000 1.333 53 K HN 1.310 nan 8.250 nan 0.000 0.468 54 G N -0.630 108.126 108.800 -0.073 0.000 2.220 54 G HA2 -0.340 3.619 3.960 -0.001 0.000 0.269 54 G HA3 -0.340 3.619 3.960 -0.001 0.000 0.269 54 G C -0.053 174.851 174.900 0.007 0.000 0.977 54 G CA 0.889 45.974 45.100 -0.025 0.000 0.634 54 G HN 0.230 nan 8.290 nan 0.000 0.539 55 K N 0.410 120.827 120.400 0.027 0.000 2.182 55 K HA 0.464 4.783 4.320 -0.001 0.000 0.262 55 K C 0.336 176.984 176.600 0.081 0.000 0.957 55 K CA -0.942 55.376 56.287 0.052 0.000 0.842 55 K CB 1.646 34.180 32.500 0.058 0.000 1.099 55 K HN 0.303 nan 8.250 nan 0.000 0.438 56 R N 1.533 122.071 120.500 0.064 0.000 2.442 56 R HA 0.289 4.628 4.340 -0.001 0.000 0.291 56 R C -0.708 175.636 176.300 0.073 0.000 1.069 56 R CA -0.110 56.031 56.100 0.068 0.000 1.022 56 R CB 0.597 30.928 30.300 0.052 0.000 0.976 56 R HN 0.374 nan 8.270 nan 0.000 0.443 57 V N 2.557 122.521 119.914 0.083 0.000 3.120 57 V HA 0.447 4.567 4.120 -0.001 0.000 0.303 57 V C -1.166 174.981 176.094 0.089 0.000 1.238 57 V CA -0.434 61.909 62.300 0.071 0.000 1.008 57 V CB 2.889 34.748 31.823 0.060 0.000 1.064 57 V HN 0.889 nan 8.190 nan 0.000 0.434 58 S N 2.321 118.074 115.700 0.088 0.000 2.689 58 S HA 0.937 5.406 4.470 -0.001 0.000 0.306 58 S C -1.223 173.452 174.600 0.125 0.000 1.104 58 S CA -0.588 57.704 58.200 0.153 0.000 0.973 58 S CB 2.011 65.313 63.200 0.170 0.000 1.121 58 S HN 0.856 nan 8.310 nan 0.000 0.523 59 V N 2.076 122.099 119.914 0.181 0.000 2.655 59 V HA 0.549 4.668 4.120 -0.001 0.000 0.301 59 V C -1.206 174.977 176.094 0.149 0.000 1.082 59 V CA -0.641 61.738 62.300 0.131 0.000 0.899 59 V CB 1.630 33.515 31.823 0.104 0.000 1.014 59 V HN 0.757 nan 8.190 nan 0.000 0.429 60 Q N 2.677 122.526 119.800 0.081 0.000 2.292 60 Q HA 0.684 5.024 4.340 -0.001 0.000 0.270 60 Q C 0.043 176.001 176.000 -0.069 0.000 1.024 60 Q CA 0.038 55.844 55.803 0.005 0.000 0.768 60 Q CB 2.036 30.800 28.738 0.042 0.000 1.250 60 Q HN 1.049 nan 8.270 nan 0.000 0.447 61 G N 1.422 110.149 108.800 -0.122 0.000 2.414 61 G HA2 0.229 4.188 3.960 -0.001 0.000 0.236 61 G HA3 0.229 4.188 3.960 -0.001 0.000 0.236 61 G C 0.593 175.269 174.900 -0.373 0.000 1.293 61 G CA 0.422 45.417 45.100 -0.174 0.000 0.869 61 G HN 0.824 nan 8.290 nan 0.000 0.556 62 T N -0.864 113.541 114.554 -0.250 0.000 2.971 62 T HA 0.475 4.824 4.350 -0.001 0.000 0.252 62 T C 1.409 176.075 174.700 -0.057 0.000 1.022 62 T CA 1.058 63.020 62.100 -0.230 0.000 0.980 62 T CB -0.103 68.753 68.868 -0.021 0.000 1.044 62 T HN 2.267 nan 8.240 nan 0.000 0.501 63 G N 1.996 110.767 108.800 -0.049 0.000 2.750 63 G HA2 -0.150 3.809 3.960 -0.001 0.000 0.228 63 G HA3 -0.150 3.809 3.960 -0.001 0.000 0.228 63 G C -0.518 174.400 174.900 0.030 0.000 1.367 63 G CA -0.191 44.922 45.100 0.022 0.000 0.871 63 G HN 0.641 nan 8.290 nan 0.000 0.560 64 M N 0.964 120.581 119.600 0.028 0.000 2.336 64 M HA 0.588 5.067 4.480 -0.001 0.000 0.342 64 M C 0.648 176.967 176.300 0.032 0.000 1.128 64 M CA 0.568 55.881 55.300 0.021 0.000 1.016 64 M CB 1.479 34.074 32.600 -0.008 0.000 1.665 64 M HN 2.565 nan 8.290 nan 0.000 0.445 65 G N 0.868 109.689 108.800 0.036 0.000 2.699 65 G HA2 -0.110 3.849 3.960 -0.001 0.000 0.686 65 G HA3 -0.110 3.849 3.960 -0.001 0.000 0.686 65 G C 0.087 175.009 174.900 0.037 0.000 1.301 65 G CA -0.709 44.413 45.100 0.036 0.000 0.816 65 G HN 0.548 nan 8.290 nan 0.000 0.595 66 V N 1.818 121.751 119.914 0.032 0.000 2.282 66 V HA -0.144 3.975 4.120 -0.001 0.000 0.249 66 V C 0.614 176.727 176.094 0.031 0.000 1.057 66 V CA 3.118 65.437 62.300 0.032 0.000 1.032 66 V CB -1.053 30.788 31.823 0.030 0.000 0.645 66 V HN 0.680 nan 8.190 nan 0.000 0.447 67 P HA -0.123 nan 4.420 nan 0.000 0.217 67 P C 2.074 179.366 177.300 -0.014 0.000 1.150 67 P CA 1.915 65.016 63.100 0.002 0.000 0.832 67 P CB -0.067 31.633 31.700 -0.000 0.000 0.787 68 S N -0.936 114.773 115.700 0.014 0.000 2.345 68 S HA -0.115 4.355 4.470 -0.001 0.000 0.220 68 S C 1.888 176.565 174.600 0.129 0.000 1.031 68 S CA 0.768 58.993 58.200 0.041 0.000 0.996 68 S CB -1.040 62.217 63.200 0.094 0.000 0.882 68 S HN -0.009 nan 8.310 nan 0.000 0.445 69 I N 1.087 121.740 120.570 0.138 0.000 2.264 69 I HA -0.174 3.995 4.170 -0.001 0.000 0.248 69 I C 2.083 178.283 176.117 0.138 0.000 1.111 69 I CA 1.437 62.840 61.300 0.172 0.000 1.382 69 I CB -0.285 37.779 38.000 0.106 0.000 1.060 69 I HN 0.287 nan 8.210 nan 0.000 0.418 70 S N 1.036 116.779 115.700 0.071 0.000 2.359 70 S HA -0.197 4.272 4.470 -0.001 0.000 0.224 70 S C 1.874 176.482 174.600 0.013 0.000 1.035 70 S CA 1.769 60.001 58.200 0.053 0.000 1.018 70 S CB -0.435 62.783 63.200 0.031 0.000 0.876 70 S HN 0.451 nan 8.310 nan 0.000 0.448 71 I N 0.145 120.656 120.570 -0.098 0.000 2.118 71 I HA -0.270 3.900 4.170 -0.001 0.000 0.241 71 I C 2.094 178.074 176.117 -0.228 0.000 1.070 71 I CA 1.667 62.810 61.300 -0.261 0.000 1.327 71 I CB -0.412 37.214 38.000 -0.623 0.000 1.034 71 I HN 0.301 nan 8.210 nan 0.000 0.405 72 Y N -0.425 119.864 120.300 -0.019 0.000 2.200 72 Y HA -0.196 4.353 4.550 -0.001 0.000 0.290 72 Y C 2.540 178.473 175.900 0.055 0.000 1.137 72 Y CA 1.046 59.163 58.100 0.029 0.000 1.163 72 Y CB -0.546 37.928 38.460 0.024 0.000 0.988 72 Y HN -0.093 nan 8.280 nan 0.000 0.518 73 V N 0.321 120.355 119.914 0.199 0.000 2.343 73 V HA -0.319 3.801 4.120 -0.001 0.000 0.247 73 V C 1.671 177.826 176.094 0.102 0.000 1.051 73 V CA 2.231 64.623 62.300 0.152 0.000 1.036 73 V CB -0.754 31.164 31.823 0.158 0.000 0.654 73 V HN 0.445 nan 8.190 nan 0.000 0.451 74 N N -0.138 118.616 118.700 0.091 0.000 2.069 74 N HA -0.209 4.531 4.740 -0.001 0.000 0.191 74 N C 1.877 177.367 175.510 -0.032 0.000 1.031 74 N CA 1.800 54.872 53.050 0.036 0.000 0.852 74 N CB -0.126 38.404 38.487 0.072 0.000 1.018 74 N HN 0.575 nan 8.380 nan 0.000 0.423 75 E N 0.266 120.493 120.200 0.044 0.000 2.072 75 E HA -0.110 4.240 4.350 -0.001 0.000 0.191 75 E C 1.999 178.708 176.600 0.180 0.000 0.985 75 E CA 0.607 57.065 56.400 0.096 0.000 0.801 75 E CB -0.049 29.749 29.700 0.163 0.000 0.750 75 E HN 0.328 nan 8.360 nan 0.000 0.452 76 L N 0.742 122.081 121.223 0.194 0.000 2.012 76 L HA -0.225 4.114 4.340 -0.001 0.000 0.210 76 L C 2.452 179.386 176.870 0.107 0.000 1.073 76 L CA 1.132 56.092 54.840 0.201 0.000 0.748 76 L CB -0.343 41.795 42.059 0.132 0.000 0.891 76 L HN 0.170 nan 8.230 nan 0.000 0.431 77 I N -1.121 119.445 120.570 -0.006 0.000 2.163 77 I HA -0.268 3.901 4.170 -0.001 0.000 0.240 77 I C 2.692 178.691 176.117 -0.198 0.000 1.081 77 I CA 1.128 62.354 61.300 -0.124 0.000 1.353 77 I CB -0.278 37.564 38.000 -0.264 0.000 1.054 77 I HN 0.329 nan 8.210 nan 0.000 0.407 78 Q N 0.047 119.689 119.800 -0.263 0.000 2.137 78 Q HA -0.044 4.296 4.340 -0.001 0.000 0.198 78 Q C 2.337 178.222 176.000 -0.192 0.000 0.960 78 Q CA 1.373 57.026 55.803 -0.252 0.000 0.847 78 Q CB 0.021 28.610 28.738 -0.247 0.000 0.915 78 Q HN 0.389 nan 8.270 nan 0.000 0.448 79 S N -0.808 114.765 115.700 -0.212 0.000 2.492 79 S HA 0.077 4.546 4.470 -0.001 0.000 0.218 79 S C 0.646 174.867 174.600 -0.632 0.000 1.016 79 S CA 0.082 58.020 58.200 -0.438 0.000 0.916 79 S CB 0.205 63.056 63.200 -0.582 0.000 0.791 79 S HN 0.323 nan 8.310 nan 0.000 0.513 80 Y N 0.631 120.888 120.300 -0.071 0.000 2.588 80 Y HA 0.384 4.934 4.550 -0.001 0.000 0.247 80 Y C 1.522 177.381 175.900 -0.069 0.000 1.157 80 Y CA -0.387 57.666 58.100 -0.078 0.000 1.215 80 Y CB 0.253 38.654 38.460 -0.099 0.000 1.245 80 Y HN 0.241 nan 8.280 nan 0.000 0.534 81 G N 0.902 109.713 108.800 0.018 0.000 2.203 81 G HA2 -0.291 3.669 3.960 -0.001 0.000 0.263 81 G HA3 -0.291 3.669 3.960 -0.001 0.000 0.263 81 G C 0.026 174.940 174.900 0.024 0.000 1.012 81 G CA 0.366 45.469 45.100 0.006 0.000 0.749 81 G HN 0.139 nan 8.290 nan 0.000 0.512 82 V N 0.393 120.330 119.914 0.039 0.000 2.572 82 V HA 0.266 4.385 4.120 -0.001 0.000 0.291 82 V C 1.321 177.434 176.094 0.032 0.000 1.039 82 V CA 0.621 62.943 62.300 0.037 0.000 1.055 82 V CB 1.460 33.312 31.823 0.048 0.000 0.969 82 V HN 0.336 nan 8.190 nan 0.000 0.482 83 K N 2.371 122.791 120.400 0.034 0.000 2.436 83 K HA 0.276 4.595 4.320 -0.001 0.000 0.198 83 K C 0.057 176.682 176.600 0.042 0.000 1.174 83 K CA 0.196 56.505 56.287 0.038 0.000 0.951 83 K CB 0.555 33.074 32.500 0.031 0.000 1.040 83 K HN 0.569 nan 8.250 nan 0.000 0.536 84 N N 1.224 119.948 118.700 0.039 0.000 2.399 84 N HA 0.346 5.085 4.740 -0.001 0.000 0.284 84 N C -1.271 174.265 175.510 0.043 0.000 1.025 84 N CA -0.413 52.658 53.050 0.036 0.000 0.885 84 N CB 2.148 40.650 38.487 0.024 0.000 1.339 84 N HN -0.133 nan 8.380 nan 0.000 0.487 85 L N 3.225 124.482 121.223 0.056 0.000 2.404 85 L HA 0.575 4.915 4.340 -0.001 0.000 0.272 85 L C -0.417 176.498 176.870 0.075 0.000 0.980 85 L CA -0.218 54.664 54.840 0.069 0.000 0.836 85 L CB 1.875 43.992 42.059 0.096 0.000 1.238 85 L HN 0.418 nan 8.230 nan 0.000 0.408 86 I N 3.032 123.632 120.570 0.050 0.000 2.382 86 I HA 0.418 4.588 4.170 -0.001 0.000 0.285 86 I C 0.100 176.238 176.117 0.035 0.000 1.007 86 I CA -0.637 60.690 61.300 0.044 0.000 1.142 86 I CB 1.663 39.664 38.000 0.002 0.000 1.289 86 I HN 0.615 nan 8.210 nan 0.000 0.453 87 R N 6.095 126.631 120.500 0.060 0.000 2.491 87 R HA 0.511 4.850 4.340 -0.001 0.000 0.283 87 R C -0.840 175.469 176.300 0.016 0.000 1.072 87 R CA -0.230 55.892 56.100 0.037 0.000 1.048 87 R CB 0.948 31.268 30.300 0.035 0.000 0.983 87 R HN 0.553 nan 8.270 nan 0.000 0.450 88 V N 0.966 120.884 119.914 0.007 0.000 2.962 88 V HA 1.004 5.123 4.120 -0.001 0.000 0.313 88 V C 0.081 176.213 176.094 0.062 0.000 1.099 88 V CA 0.101 62.399 62.300 -0.003 0.000 0.971 88 V CB 1.572 33.346 31.823 -0.082 0.000 1.028 88 V HN 1.027 nan 8.190 nan 0.000 0.430 89 G N 1.763 110.630 108.800 0.112 0.000 2.373 89 G HA2 0.541 4.500 3.960 -0.001 0.000 0.250 89 G HA3 0.541 4.500 3.960 -0.001 0.000 0.250 89 G C -0.405 174.583 174.900 0.147 0.000 1.304 89 G CA 0.307 45.510 45.100 0.171 0.000 0.948 89 G HN 1.836 nan 8.290 nan 0.000 0.474 90 T N -2.507 112.099 114.554 0.086 0.000 2.940 90 T HA 0.797 5.146 4.350 -0.001 0.000 0.288 90 T C 0.235 174.948 174.700 0.021 0.000 1.045 90 T CA 0.103 62.236 62.100 0.055 0.000 1.018 90 T CB 1.308 70.190 68.868 0.025 0.000 1.151 90 T HN 2.312 nan 8.240 nan 0.000 0.529 91 C N -1.105 118.196 119.300 0.002 0.000 3.291 91 C HA 0.972 5.431 4.460 -0.001 0.000 0.316 91 C C 0.336 175.289 174.990 -0.062 0.000 1.391 91 C CA -0.693 58.306 59.018 -0.031 0.000 1.394 91 C CB 0.877 28.600 27.740 -0.029 0.000 1.744 91 C HN 1.344 nan 8.230 nan 0.000 0.461 92 G N 0.820 109.552 108.800 -0.113 0.000 2.370 92 G HA2 0.701 4.660 3.960 -0.001 0.000 0.317 92 G HA3 0.701 4.660 3.960 -0.001 0.000 0.317 92 G C 0.058 174.824 174.900 -0.222 0.000 1.162 92 G CA 0.187 45.184 45.100 -0.172 0.000 0.922 92 G HN 1.608 nan 8.290 nan 0.000 0.454 93 A N 2.213 124.873 122.820 -0.267 0.000 2.425 93 A HA 0.518 4.837 4.320 -0.001 0.000 0.249 93 A C 1.123 178.308 177.584 -0.665 0.000 1.084 93 A CA -0.168 51.648 52.037 -0.368 0.000 0.781 93 A CB 0.127 18.963 19.000 -0.274 0.000 1.019 93 A HN 1.271 nan 8.150 nan 0.000 0.490 94 I N -1.698 118.669 120.570 -0.339 0.000 4.526 94 I HA 0.240 4.409 4.170 -0.001 0.000 0.330 94 I C 0.594 176.824 176.117 0.188 0.000 1.323 94 I CA -0.232 61.023 61.300 -0.075 0.000 1.218 94 I CB 0.048 38.096 38.000 0.080 0.000 1.233 94 I HN 0.522 nan 8.210 nan 0.000 0.430 95 Q N 3.528 123.409 119.800 0.135 0.000 2.259 95 Q HA 0.169 4.508 4.340 -0.001 0.000 0.246 95 Q C 0.792 176.986 176.000 0.323 0.000 0.920 95 Q CA -0.034 55.885 55.803 0.193 0.000 0.895 95 Q CB 2.153 30.964 28.738 0.121 0.000 1.220 95 Q HN 0.555 nan 8.270 nan 0.000 0.439 96 K N 1.939 122.468 120.400 0.216 0.000 2.209 96 K HA -0.110 4.209 4.320 -0.001 0.000 0.204 96 K C 0.131 176.798 176.600 0.111 0.000 1.048 96 K CA 1.579 57.963 56.287 0.162 0.000 0.940 96 K CB 0.306 32.846 32.500 0.067 0.000 0.729 96 K HN 0.374 nan 8.250 nan 0.000 0.451 97 D N 1.018 121.487 120.400 0.116 0.000 2.369 97 D HA 0.093 4.732 4.640 -0.001 0.000 0.211 97 D C -0.165 176.203 176.300 0.113 0.000 1.077 97 D CA -0.018 54.032 54.000 0.083 0.000 0.842 97 D CB 0.624 41.458 40.800 0.057 0.000 0.947 97 D HN -0.032 nan 8.370 nan 0.000 0.509 98 V N 1.806 121.824 119.914 0.174 0.000 2.607 98 V HA 0.203 4.322 4.120 -0.001 0.000 0.289 98 V C 0.473 176.705 176.094 0.230 0.000 1.053 98 V CA -0.214 62.190 62.300 0.174 0.000 0.996 98 V CB 1.653 33.560 31.823 0.141 0.000 0.995 98 V HN -0.130 nan 8.190 nan 0.000 0.476 99 K N 2.361 122.863 120.400 0.170 0.000 2.385 99 K HA 0.546 4.865 4.320 -0.001 0.000 0.248 99 K C -0.615 176.056 176.600 0.118 0.000 0.955 99 K CA -0.785 55.590 56.287 0.148 0.000 0.816 99 K CB 2.280 34.848 32.500 0.114 0.000 1.250 99 K HN 0.567 nan 8.250 nan 0.000 0.434 100 V N -0.012 119.961 119.914 0.098 0.000 2.788 100 V HA 0.082 4.201 4.120 -0.001 0.000 0.307 100 V C 0.790 176.913 176.094 0.048 0.000 1.069 100 V CA 0.232 62.571 62.300 0.065 0.000 1.173 100 V CB -0.241 31.611 31.823 0.049 0.000 0.925 100 V HN 0.888 nan 8.190 nan 0.000 0.492 101 R N -0.410 120.115 120.500 0.042 0.000 3.603 101 R HA -0.134 4.206 4.340 -0.001 0.000 0.479 101 R C -0.006 176.318 176.300 0.040 0.000 0.745 101 R CA 1.361 57.481 56.100 0.033 0.000 1.476 101 R CB -1.667 28.636 30.300 0.005 0.000 2.147 101 R HN 0.948 nan 8.270 nan 0.000 0.447 102 D N 0.956 121.396 120.400 0.066 0.000 2.443 102 D HA 0.197 4.837 4.640 -0.001 0.000 0.239 102 D C 0.124 176.471 176.300 0.078 0.000 1.136 102 D CA 0.295 54.353 54.000 0.097 0.000 0.879 102 D CB 1.076 41.949 40.800 0.121 0.000 1.195 102 D HN 0.066 nan 8.370 nan 0.000 0.443 103 V N 2.227 122.189 119.914 0.081 0.000 2.398 103 V HA 0.381 4.500 4.120 -0.001 0.000 0.286 103 V C -0.754 175.384 176.094 0.073 0.000 1.026 103 V CA -0.778 61.560 62.300 0.063 0.000 0.868 103 V CB 0.977 32.823 31.823 0.039 0.000 0.982 103 V HN 0.248 nan 8.190 nan 0.000 0.443 104 I N 7.413 128.021 120.570 0.063 0.000 2.331 104 I HA 0.445 4.615 4.170 -0.001 0.000 0.292 104 I C 0.122 176.282 176.117 0.072 0.000 0.998 104 I CA -0.556 60.784 61.300 0.067 0.000 1.267 104 I CB 1.077 39.106 38.000 0.048 0.000 1.386 104 I HN 0.576 nan 8.210 nan 0.000 0.476 105 I N 5.447 126.073 120.570 0.093 0.000 2.328 105 I HA 0.385 4.554 4.170 -0.001 0.000 0.287 105 I C 0.570 176.759 176.117 0.120 0.000 1.012 105 I CA -0.666 60.697 61.300 0.106 0.000 1.195 105 I CB 1.516 39.587 38.000 0.117 0.000 1.350 105 I HN 0.627 nan 8.210 nan 0.000 0.464 106 A N 6.813 129.721 122.820 0.146 0.000 2.396 106 A HA 0.271 4.591 4.320 -0.001 0.000 0.279 106 A C 1.094 178.838 177.584 0.266 0.000 1.165 106 A CA -0.197 51.943 52.037 0.171 0.000 0.824 106 A CB 0.412 19.474 19.000 0.104 0.000 1.100 106 A HN 0.935 nan 8.150 nan 0.000 0.516 107 M N 1.726 121.434 119.600 0.179 0.000 2.132 107 M HA -0.047 4.432 4.480 -0.001 0.000 0.263 107 M C 0.371 176.794 176.300 0.205 0.000 1.065 107 M CA 1.812 57.202 55.300 0.149 0.000 1.122 107 M CB 0.057 32.708 32.600 0.084 0.000 1.365 107 M HN 0.840 nan 8.290 nan 0.000 0.411 108 T N -2.196 112.488 114.554 0.217 0.000 2.731 108 T HA 0.734 5.083 4.350 -0.001 0.000 0.300 108 T C -1.456 173.321 174.700 0.128 0.000 1.283 108 T CA -0.990 61.238 62.100 0.214 0.000 1.005 108 T CB 1.766 70.682 68.868 0.080 0.000 1.420 108 T HN 0.120 nan 8.240 nan 0.000 0.503 109 A N 0.049 122.915 122.820 0.077 0.000 2.393 109 A HA 0.715 5.035 4.320 -0.001 0.000 0.306 109 A C -0.207 177.391 177.584 0.024 0.000 1.050 109 A CA -0.764 51.278 52.037 0.009 0.000 0.724 109 A CB 0.749 19.709 19.000 -0.067 0.000 1.248 109 A HN 1.042 nan 8.150 nan 0.000 0.424 110 C N 0.375 119.683 119.300 0.013 0.000 2.422 110 C HA 0.934 5.393 4.460 -0.001 0.000 0.364 110 C C 0.901 175.901 174.990 0.017 0.000 1.251 110 C CA -0.167 58.860 59.018 0.015 0.000 2.441 110 C CB 1.080 28.822 27.740 0.004 0.000 2.393 110 C HN 0.958 nan 8.230 nan 0.000 0.606 111 T N -0.315 114.255 114.554 0.026 0.000 2.942 111 T HA 0.285 4.635 4.350 -0.001 0.000 0.327 111 T C -0.108 174.608 174.700 0.027 0.000 1.360 111 T CA -0.366 61.750 62.100 0.026 0.000 1.055 111 T CB 1.132 70.025 68.868 0.042 0.000 1.261 111 T HN 0.823 nan 8.240 nan 0.000 0.485 112 D N 1.410 121.822 120.400 0.020 0.000 2.339 112 D HA 0.126 4.765 4.640 -0.001 0.000 0.217 112 D C 0.939 177.257 176.300 0.030 0.000 1.050 112 D CA -0.084 53.929 54.000 0.022 0.000 0.856 112 D CB 0.042 40.851 40.800 0.015 0.000 0.922 112 D HN 0.311 nan 8.370 nan 0.000 0.518 113 S N 0.330 116.050 115.700 0.034 0.000 2.568 113 S HA -0.024 4.445 4.470 -0.001 0.000 0.282 113 S C 0.803 175.430 174.600 0.046 0.000 1.338 113 S CA -0.336 57.887 58.200 0.038 0.000 1.045 113 S CB 0.600 63.824 63.200 0.040 0.000 0.873 113 S HN 0.163 nan 8.310 nan 0.000 0.516 114 N N 2.698 121.421 118.700 0.038 0.000 2.280 114 N HA 0.082 4.821 4.740 -0.001 0.000 0.192 114 N C 1.645 177.177 175.510 0.036 0.000 1.109 114 N CA 0.707 53.781 53.050 0.039 0.000 0.855 114 N CB -0.310 38.194 38.487 0.028 0.000 0.974 114 N HN 0.807 nan 8.380 nan 0.000 0.482 115 M N -1.341 118.280 119.600 0.034 0.000 2.108 115 M HA -0.104 4.376 4.480 -0.001 0.000 0.261 115 M C 1.003 177.307 176.300 0.008 0.000 1.066 115 M CA 1.816 57.126 55.300 0.015 0.000 1.107 115 M CB -0.441 32.171 32.600 0.020 0.000 1.356 115 M HN 0.021 nan 8.290 nan 0.000 0.406 116 N N -0.493 118.250 118.700 0.072 0.000 2.368 116 N HA 0.054 4.793 4.740 -0.001 0.000 0.176 116 N C 1.766 177.385 175.510 0.182 0.000 1.021 116 N CA 0.106 53.239 53.050 0.138 0.000 0.888 116 N CB 0.067 38.721 38.487 0.279 0.000 0.995 116 N HN 0.235 nan 8.380 nan 0.000 0.437 117 R N 1.131 121.719 120.500 0.146 0.000 2.120 117 R HA -0.033 4.307 4.340 -0.001 0.000 0.234 117 R C 1.964 178.309 176.300 0.076 0.000 1.123 117 R CA 0.528 56.711 56.100 0.139 0.000 0.975 117 R CB -0.855 29.506 30.300 0.102 0.000 0.866 117 R HN 0.328 nan 8.270 nan 0.000 0.446 118 L N 0.617 121.850 121.223 0.016 0.000 2.109 118 L HA -0.115 4.224 4.340 -0.001 0.000 0.207 118 L C 1.447 178.247 176.870 -0.116 0.000 1.086 118 L CA 1.680 56.499 54.840 -0.034 0.000 0.760 118 L CB -0.561 41.473 42.059 -0.042 0.000 0.910 118 L HN 0.174 nan 8.230 nan 0.000 0.437 119 T N -0.654 113.766 114.554 -0.224 0.000 2.896 119 T HA -0.070 4.280 4.350 -0.001 0.000 0.263 119 T C 0.433 174.681 174.700 -0.754 0.000 1.050 119 T CA 0.885 62.646 62.100 -0.565 0.000 1.140 119 T CB -0.199 68.169 68.868 -0.833 0.000 0.877 119 T HN 0.142 nan 8.240 nan 0.000 0.457 120 F N 1.812 121.738 119.950 -0.039 0.000 2.550 120 F HA 0.375 4.901 4.527 -0.001 0.000 0.348 120 F C -2.773 173.132 175.800 0.175 0.000 1.219 120 F CA -2.858 55.143 58.000 0.002 0.000 1.203 120 F CB 0.762 39.737 39.000 -0.041 0.000 1.436 120 F HN -0.161 nan 8.300 nan 0.000 0.541 121 P HA 0.161 nan 4.420 nan 0.000 0.264 121 P C 1.003 178.486 177.300 0.305 0.000 1.193 121 P CA 0.958 64.188 63.100 0.216 0.000 0.763 121 P CB 0.944 32.717 31.700 0.122 0.000 0.810 122 G N 1.328 110.241 108.800 0.188 0.000 2.199 122 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.254 122 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.254 122 G C -0.157 174.702 174.900 -0.069 0.000 0.982 122 G CA -0.404 44.721 45.100 0.042 0.000 0.632 122 G HN 0.407 nan 8.290 nan 0.000 0.529 123 F N 1.262 121.276 119.950 0.108 0.000 2.458 123 F HA 0.592 5.119 4.527 -0.001 0.000 0.330 123 F C -0.102 175.762 175.800 0.106 0.000 1.082 123 F CA -1.160 56.899 58.000 0.097 0.000 0.995 123 F CB 1.454 40.523 39.000 0.114 0.000 1.170 123 F HN -0.163 nan 8.300 nan 0.000 0.478 124 D N 2.356 122.893 120.400 0.228 0.000 2.347 124 D HA 0.129 4.768 4.640 -0.001 0.000 0.235 124 D C -0.832 175.570 176.300 0.170 0.000 1.149 124 D CA -0.033 54.066 54.000 0.165 0.000 0.850 124 D CB 0.488 41.330 40.800 0.071 0.000 1.061 124 D HN 0.196 nan 8.370 nan 0.000 0.487 125 F N 2.225 122.200 119.950 0.042 0.000 2.421 125 F HA 0.444 4.970 4.527 -0.001 0.000 0.358 125 F C 0.003 175.798 175.800 -0.009 0.000 1.115 125 F CA -1.086 56.876 58.000 -0.064 0.000 1.160 125 F CB 0.780 39.728 39.000 -0.086 0.000 1.123 125 F HN 0.317 nan 8.300 nan 0.000 0.508 126 A N 8.927 131.385 122.820 -0.603 0.000 2.341 126 A HA 0.517 4.837 4.320 -0.001 0.000 0.326 126 A C -2.559 174.637 177.584 -0.647 0.000 1.402 126 A CA -1.490 50.301 52.037 -0.411 0.000 0.957 126 A CB -0.556 18.286 19.000 -0.264 0.000 1.151 126 A HN 0.522 nan 8.150 nan 0.000 0.533 127 P HA 0.493 nan 4.420 nan 0.000 0.278 127 P C -0.504 176.842 177.300 0.078 0.000 1.238 127 P CA -0.084 63.013 63.100 -0.006 0.000 0.794 127 P CB 1.683 33.623 31.700 0.400 0.000 0.955 128 A N 2.167 124.992 122.820 0.009 0.000 2.355 128 A HA 0.685 5.004 4.320 -0.001 0.000 0.317 128 A C 0.016 177.381 177.584 -0.364 0.000 1.094 128 A CA -0.801 51.184 52.037 -0.086 0.000 0.764 128 A CB 1.135 20.076 19.000 -0.099 0.000 1.230 128 A HN 0.616 nan 8.150 nan 0.000 0.448 129 A N 1.862 124.369 122.820 -0.522 0.000 2.483 129 A HA 0.385 4.704 4.320 -0.001 0.000 0.238 129 A C 0.514 177.920 177.584 -0.296 0.000 1.070 129 A CA -0.082 51.510 52.037 -0.742 0.000 0.770 129 A CB -0.363 18.410 19.000 -0.378 0.000 1.008 129 A HN 1.001 nan 8.150 nan 0.000 0.497 130 N N 0.754 119.310 118.700 -0.240 0.000 2.411 130 N HA 0.006 4.746 4.740 -0.001 0.000 0.265 130 N C 0.396 175.896 175.510 -0.015 0.000 1.266 130 N CA 0.207 53.211 53.050 -0.075 0.000 0.889 130 N CB -0.096 38.356 38.487 -0.057 0.000 1.069 130 N HN 0.582 nan 8.380 nan 0.000 0.476 131 F N 3.547 123.452 119.950 -0.076 0.000 2.186 131 F HA -0.083 4.444 4.527 -0.001 0.000 0.299 131 F C 1.828 177.611 175.800 -0.029 0.000 1.090 131 F CA 1.612 59.580 58.000 -0.054 0.000 1.307 131 F CB -0.361 38.609 39.000 -0.050 0.000 1.019 131 F HN 0.709 nan 8.300 nan 0.000 0.489 132 D N 0.121 120.429 120.400 -0.154 0.000 2.097 132 D HA -0.215 4.424 4.640 -0.001 0.000 0.195 132 D C 2.329 178.502 176.300 -0.212 0.000 0.989 132 D CA 1.701 55.577 54.000 -0.207 0.000 0.827 132 D CB -0.312 40.463 40.800 -0.042 0.000 0.966 132 D HN 0.394 nan 8.370 nan 0.000 0.456 133 L N 0.096 121.240 121.223 -0.133 0.000 2.042 133 L HA -0.140 4.199 4.340 -0.001 0.000 0.210 133 L C 2.629 179.425 176.870 -0.124 0.000 1.076 133 L CA 0.842 55.623 54.840 -0.099 0.000 0.749 133 L CB -0.446 41.579 42.059 -0.055 0.000 0.893 133 L HN 0.279 nan 8.230 nan 0.000 0.432 134 L N -0.165 120.956 121.223 -0.171 0.000 2.046 134 L HA -0.263 4.077 4.340 -0.001 0.000 0.208 134 L C 2.729 179.491 176.870 -0.179 0.000 1.077 134 L CA 1.552 56.310 54.840 -0.137 0.000 0.747 134 L CB -0.243 41.754 42.059 -0.103 0.000 0.896 134 L HN 0.185 nan 8.230 nan 0.000 0.432 135 K N -0.118 120.020 120.400 -0.436 0.000 2.057 135 K HA -0.223 4.096 4.320 -0.001 0.000 0.207 135 K C 2.145 178.685 176.600 -0.099 0.000 1.049 135 K CA 1.506 57.591 56.287 -0.336 0.000 0.931 135 K CB 0.043 32.174 32.500 -0.615 0.000 0.714 135 K HN 0.293 nan 8.250 nan 0.000 0.440 136 K N 0.035 120.360 120.400 -0.124 0.000 2.032 136 K HA -0.164 4.156 4.320 -0.001 0.000 0.209 136 K C 2.135 178.721 176.600 -0.023 0.000 1.048 136 K CA 1.547 57.800 56.287 -0.056 0.000 0.927 136 K CB -0.187 32.278 32.500 -0.057 0.000 0.712 136 K HN 0.176 nan 8.250 nan 0.000 0.441 137 A N 0.664 123.473 122.820 -0.018 0.000 1.877 137 A HA -0.211 4.108 4.320 -0.001 0.000 0.216 137 A C 2.084 179.680 177.584 0.021 0.000 1.186 137 A CA 1.453 53.488 52.037 -0.003 0.000 0.620 137 A CB -0.891 18.112 19.000 0.005 0.000 0.822 137 A HN 0.444 nan 8.150 nan 0.000 0.443 138 Y N 1.340 121.610 120.300 -0.051 0.000 2.081 138 Y HA -0.292 4.257 4.550 -0.001 0.000 0.280 138 Y C 1.928 177.816 175.900 -0.020 0.000 1.163 138 Y CA 2.341 60.424 58.100 -0.028 0.000 1.135 138 Y CB -0.350 38.090 38.460 -0.032 0.000 0.970 138 Y HN 0.360 nan 8.280 nan 0.000 0.498 139 D N 0.078 120.459 120.400 -0.032 0.000 2.117 139 D HA -0.174 4.466 4.640 -0.001 0.000 0.197 139 D C 2.280 178.506 176.300 -0.123 0.000 0.987 139 D CA 1.523 55.467 54.000 -0.093 0.000 0.829 139 D CB -0.636 40.178 40.800 0.023 0.000 0.961 139 D HN 0.512 nan 8.370 nan 0.000 0.460 140 A N 0.633 123.405 122.820 -0.081 0.000 1.898 140 A HA 0.007 4.326 4.320 -0.001 0.000 0.216 140 A C 2.378 179.910 177.584 -0.086 0.000 1.181 140 A CA 2.003 54.003 52.037 -0.062 0.000 0.620 140 A CB -1.011 17.967 19.000 -0.036 0.000 0.819 140 A HN 0.303 nan 8.150 nan 0.000 0.442 141 G N -0.504 108.225 108.800 -0.119 0.000 2.408 141 G HA2 -0.166 3.793 3.960 -0.001 0.000 0.217 141 G HA3 -0.166 3.793 3.960 -0.001 0.000 0.217 141 G C 1.743 176.550 174.900 -0.156 0.000 1.150 141 G CA 2.018 47.047 45.100 -0.117 0.000 0.776 141 G HN 0.654 nan 8.290 nan 0.000 0.542 142 T N -0.547 113.834 114.554 -0.290 0.000 2.857 142 T HA -0.060 4.289 4.350 -0.001 0.000 0.266 142 T C 2.050 176.668 174.700 -0.137 0.000 1.048 142 T CA 1.626 63.561 62.100 -0.276 0.000 1.139 142 T CB -0.149 68.419 68.868 -0.499 0.000 0.874 142 T HN 0.294 nan 8.240 nan 0.000 0.455 143 E N 1.574 121.704 120.200 -0.116 0.000 2.118 143 E HA -0.117 4.232 4.350 -0.001 0.000 0.195 143 E C 2.185 178.763 176.600 -0.037 0.000 0.992 143 E CA 1.180 57.544 56.400 -0.059 0.000 0.804 143 E CB -0.298 29.375 29.700 -0.045 0.000 0.741 143 E HN 0.353 nan 8.360 nan 0.000 0.458 144 K N -1.226 119.150 120.400 -0.040 0.000 2.217 144 K HA 0.032 4.351 4.320 -0.001 0.000 0.202 144 K C 1.225 177.820 176.600 -0.009 0.000 1.051 144 K CA 0.946 57.221 56.287 -0.019 0.000 0.952 144 K CB 0.135 32.624 32.500 -0.018 0.000 0.736 144 K HN 0.346 nan 8.250 nan 0.000 0.453 145 G N 1.086 109.881 108.800 -0.009 0.000 2.159 145 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.227 145 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.227 145 G C 0.062 175.000 174.900 0.063 0.000 0.986 145 G CA -0.142 44.974 45.100 0.027 0.000 0.651 145 G HN 0.155 nan 8.290 nan 0.000 0.523 146 L N 0.905 122.149 121.223 0.036 0.000 2.461 146 L HA 0.340 4.679 4.340 -0.001 0.000 0.272 146 L C 0.818 177.802 176.870 0.190 0.000 1.197 146 L CA -0.685 54.189 54.840 0.057 0.000 0.836 146 L CB 0.337 42.406 42.059 0.017 0.000 1.105 146 L HN 0.105 nan 8.230 nan 0.000 0.477 147 H N 1.992 121.064 119.070 0.005 0.000 2.982 147 H HA 0.189 4.744 4.556 -0.001 0.000 0.261 147 H C -0.343 175.005 175.328 0.033 0.000 1.603 147 H CA -0.322 55.738 56.048 0.020 0.000 1.398 147 H CB 0.337 30.117 29.762 0.031 0.000 1.693 147 H HN 0.195 nan 8.280 nan 0.000 0.535 148 V N 5.011 124.999 119.914 0.125 0.000 2.461 148 V HA 0.333 4.452 4.120 -0.001 0.000 0.275 148 V C -0.221 175.963 176.094 0.149 0.000 1.047 148 V CA -0.656 61.711 62.300 0.113 0.000 0.955 148 V CB 0.343 32.203 31.823 0.061 0.000 0.988 148 V HN 0.589 nan 8.190 nan 0.000 0.471 149 R N 5.694 126.273 120.500 0.133 0.000 2.343 149 R HA 0.529 4.869 4.340 -0.001 0.000 0.320 149 R C -1.255 175.114 176.300 0.116 0.000 0.956 149 R CA -0.622 55.547 56.100 0.117 0.000 0.836 149 R CB 1.755 32.109 30.300 0.090 0.000 1.151 149 R HN 0.561 nan 8.270 nan 0.000 0.450 150 V N 2.514 122.492 119.914 0.107 0.000 2.370 150 V HA 0.746 4.866 4.120 -0.001 0.000 0.279 150 V C 0.702 176.829 176.094 0.055 0.000 1.029 150 V CA -0.188 62.159 62.300 0.078 0.000 0.870 150 V CB 1.243 33.085 31.823 0.031 0.000 0.984 150 V HN 1.050 nan 8.190 nan 0.000 0.451 151 G N 4.324 113.163 108.800 0.064 0.000 2.341 151 G HA2 0.246 4.206 3.960 -0.001 0.000 0.299 151 G HA3 0.246 4.206 3.960 -0.001 0.000 0.299 151 G C -1.311 173.628 174.900 0.064 0.000 1.274 151 G CA -0.654 44.479 45.100 0.055 0.000 0.853 151 G HN 0.767 nan 8.290 nan 0.000 0.493 152 N N -1.505 117.228 118.700 0.054 0.000 2.495 152 N HA 0.673 5.412 4.740 -0.001 0.000 0.280 152 N C -0.126 175.406 175.510 0.036 0.000 1.168 152 N CA -0.561 52.519 53.050 0.051 0.000 0.978 152 N CB 2.480 40.993 38.487 0.043 0.000 1.191 152 N HN 0.855 nan 8.380 nan 0.000 0.497 153 V N -2.098 117.828 119.914 0.019 0.000 3.074 153 V HA 0.521 4.640 4.120 -0.001 0.000 0.314 153 V C -0.444 175.644 176.094 -0.010 0.000 1.117 153 V CA -1.197 61.102 62.300 -0.002 0.000 1.014 153 V CB 1.880 33.689 31.823 -0.023 0.000 1.057 153 V HN 0.662 nan 8.190 nan 0.000 0.438 154 L N 2.162 123.374 121.223 -0.018 0.000 2.257 154 L HA 0.495 4.834 4.340 -0.001 0.000 0.290 154 L C 0.030 176.879 176.870 -0.035 0.000 1.044 154 L CA 0.144 54.971 54.840 -0.021 0.000 0.810 154 L CB 1.313 43.361 42.059 -0.019 0.000 1.193 154 L HN 0.999 nan 8.230 nan 0.000 0.425 155 T N 5.129 119.665 114.554 -0.031 0.000 2.775 155 T HA 0.329 4.678 4.350 -0.001 0.000 0.287 155 T C 0.555 175.246 174.700 -0.015 0.000 0.909 155 T CA -0.291 61.791 62.100 -0.030 0.000 1.081 155 T CB 0.430 69.281 68.868 -0.028 0.000 0.891 155 T HN 0.702 nan 8.240 nan 0.000 0.544 156 A N 2.613 125.419 122.820 -0.023 0.000 2.388 156 A HA 0.326 4.646 4.320 -0.001 0.000 0.257 156 A C 1.053 178.640 177.584 0.005 0.000 1.095 156 A CA -0.571 51.455 52.037 -0.018 0.000 0.791 156 A CB 0.282 19.253 19.000 -0.049 0.000 1.029 156 A HN 0.720 nan 8.150 nan 0.000 0.489 157 D N 0.191 120.600 120.400 0.014 0.000 2.339 157 D HA 0.196 4.835 4.640 -0.001 0.000 0.217 157 D C -0.215 176.109 176.300 0.040 0.000 1.050 157 D CA 0.723 54.739 54.000 0.028 0.000 0.856 157 D CB 0.247 41.064 40.800 0.028 0.000 0.922 157 D HN 0.264 nan 8.370 nan 0.000 0.518 158 V N 0.518 120.453 119.914 0.036 0.000 2.638 158 V HA 0.280 4.399 4.120 -0.001 0.000 0.306 158 V C 0.320 176.437 176.094 0.040 0.000 1.052 158 V CA -0.954 61.382 62.300 0.060 0.000 0.885 158 V CB 1.558 33.416 31.823 0.057 0.000 0.999 158 V HN -0.094 nan 8.190 nan 0.000 0.424 159 F N 2.898 122.783 119.950 -0.109 0.000 2.262 159 F HA 0.283 4.810 4.527 -0.001 0.000 0.292 159 F C 0.612 176.184 175.800 -0.379 0.000 1.081 159 F CA 0.734 58.567 58.000 -0.279 0.000 1.355 159 F CB 0.369 39.135 39.000 -0.390 0.000 1.069 159 F HN 0.445 nan 8.300 nan 0.000 0.506 160 Y N 2.023 122.469 120.300 0.243 0.000 2.717 160 Y HA 0.339 4.888 4.550 -0.001 0.000 0.329 160 Y C 0.157 176.094 175.900 0.061 0.000 1.017 160 Y CA -0.732 57.453 58.100 0.141 0.000 1.275 160 Y CB 0.279 38.841 38.460 0.169 0.000 1.109 160 Y HN -0.193 nan 8.280 nan 0.000 0.511 161 R N 1.715 122.280 120.500 0.108 0.000 2.404 161 R HA 0.156 4.495 4.340 -0.001 0.000 0.291 161 R C 0.930 177.277 176.300 0.078 0.000 1.025 161 R CA -0.345 55.794 56.100 0.066 0.000 0.991 161 R CB 0.957 31.260 30.300 0.005 0.000 1.053 161 R HN 0.621 nan 8.270 nan 0.000 0.479 162 E N 0.715 120.955 120.200 0.067 0.000 2.107 162 E HA -0.054 4.296 4.350 -0.001 0.000 0.191 162 E C -0.092 176.539 176.600 0.051 0.000 0.982 162 E CA 0.926 57.361 56.400 0.059 0.000 0.809 162 E CB 0.253 29.982 29.700 0.048 0.000 0.756 162 E HN 0.406 nan 8.360 nan 0.000 0.459 163 S N -0.704 115.024 115.700 0.047 0.000 2.568 163 S HA 0.348 4.817 4.470 -0.001 0.000 0.293 163 S C 0.284 174.919 174.600 0.059 0.000 1.089 163 S CA -0.610 57.620 58.200 0.050 0.000 0.945 163 S CB 0.830 64.055 63.200 0.042 0.000 1.077 163 S HN -0.084 nan 8.310 nan 0.000 0.485 164 M N 2.479 122.131 119.600 0.087 0.000 2.383 164 M HA 0.210 4.689 4.480 -0.001 0.000 0.247 164 M C 0.207 176.596 176.300 0.148 0.000 1.117 164 M CA 0.149 55.532 55.300 0.139 0.000 0.995 164 M CB -0.952 31.780 32.600 0.220 0.000 1.480 164 M HN 0.540 nan 8.290 nan 0.000 0.485 165 D N 0.645 121.092 120.400 0.078 0.000 2.144 165 D HA -0.105 4.535 4.640 -0.001 0.000 0.199 165 D C 1.931 178.251 176.300 0.034 0.000 0.984 165 D CA 1.196 55.219 54.000 0.039 0.000 0.834 165 D CB 0.140 40.953 40.800 0.022 0.000 0.955 165 D HN 0.200 nan 8.370 nan 0.000 0.465 166 M N 0.418 120.041 119.600 0.039 0.000 2.236 166 M HA -0.045 4.434 4.480 -0.001 0.000 0.266 166 M C 2.398 178.723 176.300 0.041 0.000 1.070 166 M CA 0.657 55.969 55.300 0.020 0.000 1.137 166 M CB -0.650 31.954 32.600 0.007 0.000 1.378 166 M HN 0.047 nan 8.290 nan 0.000 0.426 167 V N -1.417 118.548 119.914 0.085 0.000 2.515 167 V HA -0.168 3.951 4.120 -0.001 0.000 0.250 167 V C 2.339 178.570 176.094 0.228 0.000 1.058 167 V CA 1.787 64.165 62.300 0.130 0.000 1.064 167 V CB -0.978 30.909 31.823 0.108 0.000 0.675 167 V HN 0.221 nan 8.190 nan 0.000 0.461 168 K N 1.550 122.078 120.400 0.212 0.000 2.057 168 K HA -0.137 4.183 4.320 -0.001 0.000 0.207 168 K C 2.247 178.818 176.600 -0.049 0.000 1.049 168 K CA 2.176 58.406 56.287 -0.096 0.000 0.931 168 K CB -0.665 31.592 32.500 -0.405 0.000 0.714 168 K HN 0.580 nan 8.250 nan 0.000 0.440 169 K N 0.111 120.515 120.400 0.007 0.000 2.026 169 K HA -0.087 4.233 4.320 -0.001 0.000 0.208 169 K C 2.118 178.791 176.600 0.120 0.000 1.048 169 K CA 1.482 57.807 56.287 0.063 0.000 0.929 169 K CB -0.211 32.303 32.500 0.023 0.000 0.713 169 K HN 0.136 nan 8.250 nan 0.000 0.439 170 L N 0.055 121.309 121.223 0.052 0.000 2.043 170 L HA -0.185 4.154 4.340 -0.001 0.000 0.212 170 L C 2.538 179.488 176.870 0.133 0.000 1.075 170 L CA 1.620 56.495 54.840 0.058 0.000 0.752 170 L CB -0.730 41.346 42.059 0.028 0.000 0.891 170 L HN 0.446 nan 8.230 nan 0.000 0.432 171 G N -0.931 107.950 108.800 0.134 0.000 2.422 171 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.218 171 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.218 171 G C 1.136 176.107 174.900 0.119 0.000 1.140 171 G CA 0.689 45.873 45.100 0.140 0.000 0.775 171 G HN 0.301 nan 8.290 nan 0.000 0.545 172 D N -0.212 120.256 120.400 0.113 0.000 2.178 172 D HA -0.065 4.574 4.640 -0.001 0.000 0.201 172 D C 1.000 177.349 176.300 0.081 0.000 0.980 172 D CA 0.684 54.733 54.000 0.082 0.000 0.842 172 D CB -0.165 40.687 40.800 0.085 0.000 0.948 172 D HN 0.418 nan 8.370 nan 0.000 0.472 173 Y N -0.251 120.051 120.300 0.003 0.000 2.537 173 Y HA 0.330 4.879 4.550 -0.001 0.000 0.303 173 Y C 1.759 177.666 175.900 0.012 0.000 1.176 173 Y CA 0.105 58.208 58.100 0.005 0.000 1.273 173 Y CB 0.396 38.858 38.460 0.003 0.000 1.110 173 Y HN 0.029 nan 8.280 nan 0.000 0.518 174 G N -0.744 108.130 108.800 0.125 0.000 2.176 174 G HA2 -0.293 3.666 3.960 -0.001 0.000 0.253 174 G HA3 -0.293 3.666 3.960 -0.001 0.000 0.253 174 G C 0.095 175.046 174.900 0.085 0.000 0.979 174 G CA 0.155 45.306 45.100 0.085 0.000 0.641 174 G HN 0.112 nan 8.290 nan 0.000 0.530 175 V N 2.080 122.052 119.914 0.097 0.000 2.540 175 V HA 0.180 4.299 4.120 -0.001 0.000 0.297 175 V C 2.018 178.149 176.094 0.060 0.000 1.024 175 V CA 0.814 63.156 62.300 0.069 0.000 1.105 175 V CB 1.108 32.967 31.823 0.060 0.000 0.938 175 V HN 0.332 nan 8.190 nan 0.000 0.482 176 L N 3.930 125.179 121.223 0.044 0.000 2.162 176 L HA 0.339 4.678 4.340 -0.001 0.000 0.205 176 L C 0.980 177.851 176.870 0.002 0.000 1.086 176 L CA 1.360 56.222 54.840 0.037 0.000 0.778 176 L CB -0.145 41.939 42.059 0.042 0.000 0.928 176 L HN 0.822 nan 8.230 nan 0.000 0.446 177 A N -1.090 121.721 122.820 -0.015 0.000 2.586 177 A HA 0.588 4.908 4.320 -0.001 0.000 0.290 177 A C -1.692 175.856 177.584 -0.060 0.000 1.086 177 A CA -0.378 51.624 52.037 -0.058 0.000 0.665 177 A CB 1.556 20.528 19.000 -0.047 0.000 1.279 177 A HN -0.222 nan 8.150 nan 0.000 0.423 178 V N 0.595 120.452 119.914 -0.095 0.000 2.628 178 V HA 0.900 5.019 4.120 -0.001 0.000 0.306 178 V C -0.549 175.492 176.094 -0.088 0.000 1.045 178 V CA 0.275 62.519 62.300 -0.094 0.000 0.905 178 V CB 1.612 33.358 31.823 -0.129 0.000 0.997 178 V HN 1.474 nan 8.190 nan 0.000 0.436 179 E N 5.162 125.322 120.200 -0.067 0.000 2.343 179 E HA 0.530 4.879 4.350 -0.001 0.000 0.257 179 E C -0.711 175.871 176.600 -0.030 0.000 1.079 179 E CA -0.670 55.704 56.400 -0.044 0.000 0.891 179 E CB 1.392 31.071 29.700 -0.036 0.000 1.732 179 E HN 0.423 nan 8.360 nan 0.000 0.465 180 M N -0.550 119.043 119.600 -0.010 0.000 2.414 180 M HA 0.323 4.802 4.480 -0.001 0.000 0.393 180 M C -0.336 175.965 176.300 0.003 0.000 1.055 180 M CA 0.230 55.534 55.300 0.005 0.000 0.937 180 M CB 0.762 33.386 32.600 0.040 0.000 1.631 180 M HN 0.545 nan 8.290 nan 0.000 0.567 181 E N -1.033 119.156 120.200 -0.018 0.000 2.555 181 E HA 0.031 4.381 4.350 -0.001 0.000 0.209 181 E C 1.769 178.334 176.600 -0.057 0.000 0.847 181 E CA 0.825 57.215 56.400 -0.016 0.000 1.438 181 E CB 0.371 30.072 29.700 0.001 0.000 1.420 181 E HN 0.287 nan 8.360 nan 0.000 0.755 182 T N -0.598 113.875 114.554 -0.134 0.000 2.915 182 T HA -0.166 4.183 4.350 -0.001 0.000 0.269 182 T C 2.078 176.586 174.700 -0.320 0.000 1.071 182 T CA 1.926 63.839 62.100 -0.312 0.000 1.132 182 T CB -0.457 68.082 68.868 -0.550 0.000 0.878 182 T HN 0.222 nan 8.240 nan 0.000 0.479 183 T N -0.097 114.376 114.554 -0.135 0.000 2.867 183 T HA 0.168 4.517 4.350 -0.001 0.000 0.268 183 T C 2.245 176.995 174.700 0.084 0.000 1.057 183 T CA 1.307 63.410 62.100 0.003 0.000 1.136 183 T CB -0.818 68.092 68.868 0.069 0.000 0.874 183 T HN 0.505 nan 8.240 nan 0.000 0.466 184 A N 1.680 124.531 122.820 0.052 0.000 1.858 184 A HA 0.116 4.435 4.320 -0.001 0.000 0.216 184 A C 2.346 180.007 177.584 0.127 0.000 1.190 184 A CA 1.740 53.827 52.037 0.083 0.000 0.617 184 A CB -1.099 17.939 19.000 0.063 0.000 0.827 184 A HN 0.535 nan 8.150 nan 0.000 0.443 185 L N -1.505 119.789 121.223 0.118 0.000 2.012 185 L HA -0.168 4.171 4.340 -0.001 0.000 0.210 185 L C 2.328 179.401 176.870 0.340 0.000 1.073 185 L CA 2.022 56.981 54.840 0.198 0.000 0.748 185 L CB -0.889 41.272 42.059 0.170 0.000 0.891 185 L HN 0.456 nan 8.230 nan 0.000 0.431 186 Y N -0.084 120.283 120.300 0.111 0.000 2.242 186 Y HA -0.144 4.405 4.550 -0.001 0.000 0.291 186 Y C 2.698 178.696 175.900 0.162 0.000 1.137 186 Y CA 1.452 59.626 58.100 0.123 0.000 1.181 186 Y CB -1.528 37.000 38.460 0.113 0.000 0.989 186 Y HN 0.248 nan 8.280 nan 0.000 0.527 187 T N 0.434 115.195 114.554 0.346 0.000 2.770 187 T HA -0.106 4.243 4.350 -0.001 0.000 0.263 187 T C 2.250 177.033 174.700 0.138 0.000 1.039 187 T CA 1.138 63.398 62.100 0.267 0.000 1.142 187 T CB -0.552 68.433 68.868 0.194 0.000 0.868 187 T HN 0.179 nan 8.240 nan 0.000 0.435 188 L N 0.743 122.051 121.223 0.142 0.000 2.093 188 L HA -0.017 4.322 4.340 -0.001 0.000 0.208 188 L C 3.051 180.043 176.870 0.203 0.000 1.085 188 L CA 1.028 55.948 54.840 0.133 0.000 0.755 188 L CB -0.659 41.539 42.059 0.231 0.000 0.904 188 L HN 0.237 nan 8.230 nan 0.000 0.435 189 A N 0.205 123.158 122.820 0.221 0.000 1.877 189 A HA -0.203 4.116 4.320 -0.001 0.000 0.216 189 A C 2.546 180.218 177.584 0.146 0.000 1.186 189 A CA 1.839 53.997 52.037 0.203 0.000 0.620 189 A CB -0.733 18.366 19.000 0.165 0.000 0.822 189 A HN 0.398 nan 8.150 nan 0.000 0.443 190 A N -0.160 122.733 122.820 0.122 0.000 1.877 190 A HA -0.205 4.114 4.320 -0.001 0.000 0.216 190 A C 2.151 179.757 177.584 0.036 0.000 1.186 190 A CA 2.110 54.205 52.037 0.096 0.000 0.620 190 A CB -0.556 18.542 19.000 0.164 0.000 0.822 190 A HN 0.563 nan 8.150 nan 0.000 0.443 191 K N -1.759 118.610 120.400 -0.052 0.000 2.113 191 K HA -0.212 4.107 4.320 -0.001 0.000 0.208 191 K C 1.422 177.844 176.600 -0.297 0.000 1.047 191 K CA 1.977 58.120 56.287 -0.239 0.000 0.928 191 K CB -0.292 31.937 32.500 -0.452 0.000 0.716 191 K HN 0.568 nan 8.250 nan 0.000 0.446 192 Y N -0.672 119.654 120.300 0.043 0.000 2.482 192 Y HA 0.219 4.768 4.550 -0.001 0.000 0.270 192 Y C 1.303 177.223 175.900 0.033 0.000 1.152 192 Y CA 0.446 58.566 58.100 0.034 0.000 1.292 192 Y CB 0.721 39.203 38.460 0.036 0.000 1.070 192 Y HN 0.330 nan 8.280 nan 0.000 0.528 193 G N 0.753 109.637 108.800 0.140 0.000 2.160 193 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.244 193 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.244 193 G C 0.033 174.990 174.900 0.095 0.000 1.022 193 G CA 0.261 45.420 45.100 0.097 0.000 0.741 193 G HN 0.422 nan 8.290 nan 0.000 0.508 194 V N -3.482 116.500 119.914 0.114 0.000 3.204 194 V HA 0.859 4.978 4.120 -0.001 0.000 0.316 194 V C 0.071 176.207 176.094 0.070 0.000 1.160 194 V CA -1.534 60.820 62.300 0.090 0.000 1.044 194 V CB 1.728 33.612 31.823 0.101 0.000 1.136 194 V HN 0.242 nan 8.190 nan 0.000 0.455 195 N N 0.512 119.243 118.700 0.052 0.000 2.372 195 N HA 0.797 5.537 4.740 -0.001 0.000 0.291 195 N C -0.683 174.845 175.510 0.031 0.000 1.024 195 N CA -0.176 52.889 53.050 0.026 0.000 0.873 195 N CB 1.878 40.375 38.487 0.016 0.000 1.206 195 N HN 1.193 nan 8.380 nan 0.000 0.486 196 A N 1.672 124.490 122.820 -0.003 0.000 2.498 196 A HA 0.842 5.162 4.320 -0.001 0.000 0.298 196 A C -1.685 175.889 177.584 -0.017 0.000 1.075 196 A CA -0.457 51.605 52.037 0.043 0.000 0.714 196 A CB 1.319 20.397 19.000 0.130 0.000 1.299 196 A HN 0.529 nan 8.150 nan 0.000 0.407 197 L N 0.262 121.585 121.223 0.166 0.000 2.622 197 L HA 0.764 5.104 4.340 -0.001 0.000 0.258 197 L C -0.869 176.190 176.870 0.315 0.000 0.996 197 L CA 0.187 55.166 54.840 0.230 0.000 0.858 197 L CB 2.336 44.442 42.059 0.079 0.000 1.449 197 L HN 0.628 nan 8.230 nan 0.000 0.411 198 S N 1.300 117.187 115.700 0.311 0.000 2.561 198 S HA 0.855 5.324 4.470 -0.001 0.000 0.303 198 S C -1.407 173.250 174.600 0.094 0.000 1.110 198 S CA -0.477 57.804 58.200 0.135 0.000 1.034 198 S CB 1.724 64.933 63.200 0.015 0.000 1.010 198 S HN 0.392 nan 8.310 nan 0.000 0.482 199 V N 4.898 124.840 119.914 0.047 0.000 2.483 199 V HA 0.604 4.723 4.120 -0.001 0.000 0.297 199 V C -1.254 174.850 176.094 0.016 0.000 1.027 199 V CA -0.675 61.642 62.300 0.028 0.000 0.855 199 V CB 1.448 33.268 31.823 -0.004 0.000 0.995 199 V HN 0.598 nan 8.190 nan 0.000 0.424 200 L N 3.498 124.738 121.223 0.029 0.000 2.408 200 L HA 0.652 4.992 4.340 -0.001 0.000 0.268 200 L C 0.226 177.126 176.870 0.050 0.000 0.986 200 L CA -0.049 54.815 54.840 0.039 0.000 0.820 200 L CB 2.433 44.509 42.059 0.028 0.000 1.303 200 L HN 0.638 nan 8.230 nan 0.000 0.411 201 T N 1.967 116.568 114.554 0.079 0.000 2.845 201 T HA 0.478 4.827 4.350 -0.001 0.000 0.288 201 T C 0.057 174.793 174.700 0.060 0.000 0.980 201 T CA -0.410 61.741 62.100 0.084 0.000 1.071 201 T CB 1.289 70.242 68.868 0.143 0.000 0.941 201 T HN 0.245 nan 8.240 nan 0.000 0.487 202 V N 4.217 124.159 119.914 0.047 0.000 2.439 202 V HA 0.087 4.206 4.120 -0.001 0.000 0.271 202 V C 1.492 177.602 176.094 0.026 0.000 1.040 202 V CA 0.122 62.439 62.300 0.027 0.000 1.002 202 V CB 0.441 32.285 31.823 0.034 0.000 1.000 202 V HN 1.151 nan 8.190 nan 0.000 0.477 203 S N 2.633 118.337 115.700 0.008 0.000 2.441 203 S HA 0.080 4.549 4.470 -0.001 0.000 0.224 203 S C 0.430 175.030 174.600 -0.001 0.000 1.043 203 S CA 0.256 58.456 58.200 -0.000 0.000 0.948 203 S CB 0.082 63.273 63.200 -0.015 0.000 0.810 203 S HN 0.880 nan 8.310 nan 0.000 0.504 204 D N -0.787 119.606 120.400 -0.012 0.000 2.599 204 D HA 0.164 4.803 4.640 -0.001 0.000 0.252 204 D C -1.687 174.607 176.300 -0.009 0.000 1.232 204 D CA -0.563 53.437 54.000 -0.001 0.000 0.819 204 D CB 0.845 41.632 40.800 -0.022 0.000 1.401 204 D HN 0.128 nan 8.370 nan 0.000 0.429 205 H N 1.080 120.123 119.070 -0.044 0.000 2.519 205 H HA 0.317 4.872 4.556 -0.001 0.000 0.316 205 H C 0.917 176.173 175.328 -0.120 0.000 1.065 205 H CA -0.407 55.609 56.048 -0.053 0.000 1.264 205 H CB 1.500 31.263 29.762 0.001 0.000 1.413 205 H HN 0.421 nan 8.280 nan 0.000 0.465 206 I N 3.885 124.276 120.570 -0.298 0.000 2.493 206 I HA -0.265 3.905 4.170 -0.001 0.000 0.254 206 I C 1.003 176.852 176.117 -0.447 0.000 1.160 206 I CA 1.118 62.137 61.300 -0.468 0.000 1.445 206 I CB -0.036 37.497 38.000 -0.777 0.000 1.086 206 I HN 0.413 nan 8.210 nan 0.000 0.433 207 F N -0.263 119.871 119.950 0.307 0.000 2.559 207 F HA -0.022 4.505 4.527 -0.001 0.000 0.286 207 F C 2.746 178.621 175.800 0.125 0.000 1.108 207 F CA 1.045 59.171 58.000 0.210 0.000 1.436 207 F CB -0.967 38.151 39.000 0.197 0.000 1.130 207 F HN 0.006 nan 8.300 nan 0.000 0.584 208 T N -3.142 111.548 114.554 0.226 0.000 3.014 208 T HA 0.284 4.634 4.350 -0.001 0.000 0.263 208 T C 1.980 176.710 174.700 0.049 0.000 1.078 208 T CA 0.980 63.082 62.100 0.003 0.000 1.135 208 T CB -0.338 68.390 68.868 -0.233 0.000 0.895 208 T HN 0.451 nan 8.240 nan 0.000 0.480 209 G N 1.119 109.972 108.800 0.089 0.000 2.176 209 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.253 209 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.253 209 G C -0.139 174.787 174.900 0.043 0.000 0.979 209 G CA -0.013 45.119 45.100 0.052 0.000 0.641 209 G HN 0.586 nan 8.290 nan 0.000 0.530 210 E N 1.639 121.871 120.200 0.053 0.000 2.558 210 E HA 0.288 4.638 4.350 -0.001 0.000 0.255 210 E C 0.886 177.514 176.600 0.046 0.000 0.968 210 E CA 1.152 57.580 56.400 0.046 0.000 0.939 210 E CB 0.419 30.150 29.700 0.053 0.000 0.921 210 E HN 0.890 nan 8.360 nan 0.000 0.477 211 E N 0.886 121.102 120.200 0.026 0.000 2.416 211 E HA 0.686 5.035 4.350 -0.001 0.000 0.273 211 E C -0.837 175.769 176.600 0.010 0.000 0.935 211 E CA -0.943 55.466 56.400 0.016 0.000 0.784 211 E CB 2.001 31.706 29.700 0.008 0.000 1.301 211 E HN 0.163 nan 8.360 nan 0.000 0.454 212 T N 0.410 114.965 114.554 0.002 0.000 2.956 212 T HA 0.319 4.668 4.350 -0.001 0.000 0.312 212 T C -0.965 173.725 174.700 -0.017 0.000 1.151 212 T CA -0.408 61.690 62.100 -0.004 0.000 1.024 212 T CB 1.980 70.849 68.868 0.002 0.000 1.140 212 T HN 0.494 nan 8.240 nan 0.000 0.473 213 T N 1.727 116.267 114.554 -0.023 0.000 2.904 213 T HA 0.230 4.580 4.350 -0.001 0.000 0.290 213 T C 1.782 176.446 174.700 -0.059 0.000 1.018 213 T CA 0.237 62.314 62.100 -0.038 0.000 1.075 213 T CB 0.891 69.739 68.868 -0.032 0.000 0.986 213 T HN 0.764 nan 8.240 nan 0.000 0.523 214 S N 1.789 117.433 115.700 -0.093 0.000 2.399 214 S HA -0.132 4.338 4.470 -0.001 0.000 0.231 214 S C 1.683 176.206 174.600 -0.128 0.000 1.022 214 S CA 1.241 59.352 58.200 -0.148 0.000 0.983 214 S CB -0.369 62.700 63.200 -0.218 0.000 0.803 214 S HN 0.776 nan 8.310 nan 0.000 0.480 215 E N 1.176 121.321 120.200 -0.091 0.000 2.031 215 E HA -0.176 4.173 4.350 -0.001 0.000 0.193 215 E C 2.198 178.780 176.600 -0.030 0.000 0.994 215 E CA 1.456 57.821 56.400 -0.058 0.000 0.800 215 E CB -0.206 29.468 29.700 -0.044 0.000 0.752 215 E HN 0.723 nan 8.360 nan 0.000 0.447 216 E N -0.166 120.019 120.200 -0.026 0.000 2.171 216 E HA -0.220 4.129 4.350 -0.001 0.000 0.197 216 E C 1.800 178.400 176.600 0.001 0.000 0.997 216 E CA 1.220 57.614 56.400 -0.011 0.000 0.810 216 E CB -0.111 29.582 29.700 -0.011 0.000 0.738 216 E HN 0.240 nan 8.360 nan 0.000 0.467 217 R N 0.239 120.738 120.500 -0.002 0.000 2.546 217 R HA 0.164 4.503 4.340 -0.001 0.000 0.320 217 R C 1.588 177.932 176.300 0.073 0.000 1.021 217 R CA -0.094 56.024 56.100 0.029 0.000 1.088 217 R CB 0.132 30.448 30.300 0.026 0.000 1.278 217 R HN 0.041 nan 8.270 nan 0.000 0.557 218 Q N 1.323 121.156 119.800 0.055 0.000 2.096 218 Q HA -0.168 4.171 4.340 -0.001 0.000 0.204 218 Q C 1.757 177.883 176.000 0.210 0.000 0.982 218 Q CA 2.484 58.358 55.803 0.118 0.000 0.850 218 Q CB 0.077 28.857 28.738 0.071 0.000 0.901 218 Q HN 0.481 nan 8.270 nan 0.000 0.422 219 T N -2.187 112.450 114.554 0.138 0.000 2.942 219 T HA -0.055 4.294 4.350 -0.001 0.000 0.265 219 T C 1.739 176.514 174.700 0.126 0.000 1.062 219 T CA 1.510 63.689 62.100 0.131 0.000 1.139 219 T CB -0.228 68.688 68.868 0.079 0.000 0.883 219 T HN 0.207 nan 8.240 nan 0.000 0.468 220 T N 1.358 115.980 114.554 0.113 0.000 2.674 220 T HA -0.002 4.348 4.350 -0.001 0.000 0.265 220 T C 1.290 176.067 174.700 0.129 0.000 1.039 220 T CA 1.525 63.681 62.100 0.094 0.000 1.150 220 T CB -0.712 68.203 68.868 0.078 0.000 0.864 220 T HN 0.455 nan 8.240 nan 0.000 0.427 221 F N 3.046 123.020 119.950 0.040 0.000 2.091 221 F HA -0.204 4.322 4.527 -0.001 0.000 0.299 221 F C 2.046 177.902 175.800 0.093 0.000 1.103 221 F CA 1.311 59.340 58.000 0.048 0.000 1.228 221 F CB -0.478 38.549 39.000 0.045 0.000 0.984 221 F HN 0.059 nan 8.300 nan 0.000 0.477 222 N N 0.635 119.463 118.700 0.213 0.000 2.166 222 N HA -0.170 4.570 4.740 -0.001 0.000 0.186 222 N C 1.752 177.307 175.510 0.075 0.000 1.019 222 N CA 1.700 54.904 53.050 0.258 0.000 0.856 222 N CB -0.476 38.239 38.487 0.380 0.000 0.993 222 N HN 0.532 nan 8.380 nan 0.000 0.426 223 E N 0.302 120.524 120.200 0.037 0.000 2.152 223 E HA -0.061 4.288 4.350 -0.001 0.000 0.192 223 E C 1.901 178.444 176.600 -0.095 0.000 0.983 223 E CA 0.296 56.694 56.400 -0.003 0.000 0.818 223 E CB -0.039 29.672 29.700 0.018 0.000 0.758 223 E HN 0.310 nan 8.360 nan 0.000 0.467 224 M N 0.860 120.371 119.600 -0.149 0.000 2.080 224 M HA -0.201 4.279 4.480 -0.001 0.000 0.260 224 M C 1.862 177.963 176.300 -0.332 0.000 1.068 224 M CA 1.449 56.625 55.300 -0.207 0.000 1.109 224 M CB 0.033 32.511 32.600 -0.204 0.000 1.342 224 M HN 0.091 nan 8.290 nan 0.000 0.405 225 I N 0.459 120.705 120.570 -0.540 0.000 2.179 225 I HA -0.260 3.909 4.170 -0.001 0.000 0.242 225 I C 2.164 177.907 176.117 -0.623 0.000 1.088 225 I CA 1.543 62.408 61.300 -0.726 0.000 1.357 225 I CB -1.631 35.637 38.000 -1.220 0.000 1.051 225 I HN 0.401 nan 8.210 nan 0.000 0.409 226 E N 1.093 121.031 120.200 -0.436 0.000 2.033 226 E HA -0.249 4.100 4.350 -0.001 0.000 0.199 226 E C 2.255 178.766 176.600 -0.149 0.000 1.011 226 E CA 2.249 58.531 56.400 -0.196 0.000 0.815 226 E CB -0.206 29.506 29.700 0.020 0.000 0.755 226 E HN 0.638 nan 8.360 nan 0.000 0.451 227 I N -2.122 118.372 120.570 -0.126 0.000 2.394 227 I HA -0.100 4.069 4.170 -0.001 0.000 0.251 227 I C 2.272 178.327 176.117 -0.103 0.000 1.136 227 I CA 1.367 62.617 61.300 -0.083 0.000 1.425 227 I CB -0.274 37.686 38.000 -0.067 0.000 1.079 227 I HN 0.029 nan 8.210 nan 0.000 0.425 228 A N 2.065 124.787 122.820 -0.164 0.000 1.897 228 A HA 0.005 4.325 4.320 -0.001 0.000 0.215 228 A C 2.323 179.805 177.584 -0.170 0.000 1.181 228 A CA 1.353 53.296 52.037 -0.156 0.000 0.620 228 A CB -0.849 18.038 19.000 -0.190 0.000 0.821 228 A HN 0.521 nan 8.150 nan 0.000 0.443 229 L N -0.368 120.690 121.223 -0.276 0.000 2.017 229 L HA -0.212 4.127 4.340 -0.001 0.000 0.208 229 L C 2.212 179.037 176.870 -0.075 0.000 1.073 229 L CA 1.551 56.215 54.840 -0.294 0.000 0.745 229 L CB -0.734 40.859 42.059 -0.775 0.000 0.894 229 L HN 0.292 nan 8.230 nan 0.000 0.432 230 D N 0.259 120.654 120.400 -0.008 0.000 2.116 230 D HA -0.217 4.422 4.640 -0.001 0.000 0.193 230 D C 2.203 178.516 176.300 0.021 0.000 0.998 230 D CA 1.727 55.767 54.000 0.067 0.000 0.836 230 D CB -0.135 40.698 40.800 0.056 0.000 0.951 230 D HN 0.357 nan 8.370 nan 0.000 0.449 231 A N 0.773 123.584 122.820 -0.016 0.000 1.933 231 A HA -0.009 4.311 4.320 -0.001 0.000 0.218 231 A C 2.281 179.857 177.584 -0.014 0.000 1.175 231 A CA 2.222 54.247 52.037 -0.021 0.000 0.628 231 A CB -0.562 18.418 19.000 -0.034 0.000 0.814 231 A HN 0.254 nan 8.150 nan 0.000 0.444 232 A N -0.375 122.435 122.820 -0.017 0.000 1.872 232 A HA 0.232 4.552 4.320 -0.001 0.000 0.214 232 A C 1.203 178.795 177.584 0.015 0.000 1.187 232 A CA 0.658 52.691 52.037 -0.006 0.000 0.614 232 A CB -0.554 18.434 19.000 -0.020 0.000 0.826 232 A HN 0.398 nan 8.150 nan 0.000 0.442 233 I N 0.000 120.590 120.570 0.034 0.000 2.984 233 I HA 0.000 4.169 4.170 -0.001 0.000 0.288 233 I CA 0.000 61.333 61.300 0.055 0.000 1.566 233 I CB 0.000 38.064 38.000 0.107 0.000 1.214 233 I HN 0.000 nan 8.210 nan 0.000 0.494