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 3ch7_1_A DATA FIRST_RESID 2 DATA SEQUENCE TSFAPTVKIC ENLSQMSFAA REVILAAIDA RVDKSVPVVL ALSGGSTPKR DATA SEQUENCE LYEELHEKDL ALLQQHAVQF ILGDERLLSE DDEQSNFSMA TKALLRDVPS DATA SEQUENCE SDVISIDRRA ALATSKDEKG GLDGAWAVAQ DYEVKLLNCL PCKQINGTAK DATA SEQUENCE SVPVVDIVLL GFGSDGHTAS IFPDSVAATD EEHVVSVSFP SPTMSPKVWR DATA SEQUENCE VTLSKTVIQY AKHVVVLAAG KDKNWVVRGV LSESPTDPLP VSRFLRDCRG DATA SEQUENCE SVTLLLDPGA GEGVCA 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.743 174.700 0.072 0.000 1.109 2 T CA 0.000 62.151 62.100 0.085 0.000 1.349 2 T CB 0.000 68.899 68.868 0.051 0.000 0.612 3 S N -0.097 115.660 115.700 0.094 0.000 2.540 3 S HA 0.489 4.881 4.470 -0.130 0.000 0.218 3 S C 0.220 174.896 174.600 0.128 0.000 0.977 3 S CA -0.485 57.762 58.200 0.079 0.000 0.918 3 S CB -0.254 62.983 63.200 0.062 0.000 0.806 3 S HN 0.496 nan 8.310 nan 0.000 0.496 4 F N 3.393 123.337 119.950 -0.010 0.000 2.413 4 F HA 0.634 5.081 4.527 -0.133 0.000 0.359 4 F C 0.178 175.971 175.800 -0.012 0.000 1.122 4 F CA -1.565 56.428 58.000 -0.012 0.000 1.160 4 F CB 0.445 39.438 39.000 -0.012 0.000 1.146 4 F HN 0.155 nan 8.300 nan 0.000 0.514 5 A N 8.491 131.063 122.820 -0.413 0.000 3.105 5 A HA 0.457 4.699 4.320 -0.130 0.000 0.336 5 A C -2.532 174.752 177.584 -0.499 0.000 1.042 5 A CA -1.212 50.590 52.037 -0.391 0.000 0.851 5 A CB -0.767 18.127 19.000 -0.176 0.000 1.068 5 A HN 0.550 nan 8.150 nan 0.000 0.477 6 P HA 0.188 nan 4.420 nan 0.000 0.269 6 P C -0.112 177.049 177.300 -0.232 0.000 1.209 6 P CA 0.402 63.211 63.100 -0.485 0.000 0.776 6 P CB 0.588 31.974 31.700 -0.523 0.000 0.876 7 T N 1.487 115.966 114.554 -0.125 0.000 2.832 7 T HA 0.311 4.583 4.350 -0.130 0.000 0.296 7 T C 0.061 174.726 174.700 -0.058 0.000 0.968 7 T CA -0.193 61.864 62.100 -0.071 0.000 1.107 7 T CB 0.344 69.196 68.868 -0.026 0.000 0.916 7 T HN 0.143 nan 8.240 nan 0.000 0.517 8 V N 4.311 124.194 119.914 -0.052 0.000 2.483 8 V HA 0.528 4.571 4.120 -0.130 0.000 0.297 8 V C -0.117 175.961 176.094 -0.027 0.000 1.027 8 V CA -0.866 61.411 62.300 -0.038 0.000 0.855 8 V CB 1.737 33.540 31.823 -0.034 0.000 0.995 8 V HN 0.762 nan 8.190 nan 0.000 0.424 9 K N 5.371 125.756 120.400 -0.025 0.000 2.579 9 K HA 0.547 4.790 4.320 -0.130 0.000 0.250 9 K C -1.130 175.461 176.600 -0.015 0.000 0.952 9 K CA -0.641 55.636 56.287 -0.017 0.000 0.857 9 K CB 1.257 33.748 32.500 -0.015 0.000 1.123 9 K HN 0.548 nan 8.250 nan 0.000 0.433 10 I N 4.761 125.326 120.570 -0.009 0.000 2.337 10 I HA 0.136 4.228 4.170 -0.130 0.000 0.291 10 I C -0.047 176.068 176.117 -0.003 0.000 1.046 10 I CA -0.510 60.786 61.300 -0.006 0.000 1.324 10 I CB 0.509 38.508 38.000 -0.002 0.000 1.409 10 I HN 0.645 nan 8.210 nan 0.000 0.494 11 C N 6.205 125.502 119.300 -0.005 0.000 2.355 11 C HA 0.261 4.644 4.460 -0.130 0.000 0.332 11 C C 1.801 176.790 174.990 -0.001 0.000 1.255 11 C CA -0.663 58.355 59.018 0.000 0.000 1.792 11 C CB 1.516 29.255 27.740 -0.002 0.000 2.300 11 C HN 0.708 nan 8.230 nan 0.000 0.515 12 E N 1.680 121.881 120.200 0.002 0.000 2.158 12 E HA -0.041 4.231 4.350 -0.130 0.000 0.191 12 E C 0.397 176.995 176.600 -0.003 0.000 0.982 12 E CA 1.028 57.427 56.400 -0.001 0.000 0.823 12 E CB 0.088 29.787 29.700 -0.001 0.000 0.766 12 E HN 0.922 nan 8.360 nan 0.000 0.468 13 N N -1.920 116.778 118.700 -0.003 0.000 2.647 13 N HA 0.188 4.850 4.740 -0.130 0.000 0.266 13 N C 0.358 175.864 175.510 -0.006 0.000 1.373 13 N CA -0.612 52.434 53.050 -0.006 0.000 0.807 13 N CB 0.564 39.047 38.487 -0.007 0.000 1.513 13 N HN -0.234 nan 8.380 nan 0.000 0.505 14 L N -0.130 121.086 121.223 -0.012 0.000 2.201 14 L HA -0.087 4.175 4.340 -0.130 0.000 0.212 14 L C 1.493 178.359 176.870 -0.007 0.000 1.105 14 L CA 1.069 55.898 54.840 -0.019 0.000 0.775 14 L CB -0.401 41.641 42.059 -0.028 0.000 0.913 14 L HN 0.648 nan 8.230 nan 0.000 0.440 15 S N -0.802 114.900 115.700 0.003 0.000 2.383 15 S HA -0.251 4.141 4.470 -0.130 0.000 0.227 15 S C 1.837 176.474 174.600 0.062 0.000 1.026 15 S CA 1.086 59.299 58.200 0.021 0.000 0.981 15 S CB -0.166 63.036 63.200 0.003 0.000 0.818 15 S HN 0.457 nan 8.310 nan 0.000 0.472 16 Q N 0.676 120.506 119.800 0.051 0.000 2.083 16 Q HA 0.003 4.265 4.340 -0.130 0.000 0.198 16 Q C 2.188 178.245 176.000 0.095 0.000 0.969 16 Q CA 1.005 56.863 55.803 0.091 0.000 0.838 16 Q CB -0.172 28.596 28.738 0.050 0.000 0.900 16 Q HN 0.557 nan 8.270 nan 0.000 0.436 17 M N 0.061 119.681 119.600 0.033 0.000 2.080 17 M HA -0.200 4.202 4.480 -0.130 0.000 0.260 17 M C 2.270 178.563 176.300 -0.012 0.000 1.068 17 M CA 2.144 57.440 55.300 -0.005 0.000 1.109 17 M CB -0.182 32.397 32.600 -0.035 0.000 1.342 17 M HN 0.310 nan 8.290 nan 0.000 0.405 18 S N -0.189 115.513 115.700 0.004 0.000 2.402 18 S HA -0.183 4.209 4.470 -0.130 0.000 0.229 18 S C 1.780 176.410 174.600 0.050 0.000 1.021 18 S CA 1.077 59.275 58.200 -0.003 0.000 0.974 18 S CB -0.970 62.224 63.200 -0.009 0.000 0.800 18 S HN 0.626 nan 8.310 nan 0.000 0.484 19 F N 2.834 122.765 119.950 -0.032 0.000 2.146 19 F HA 0.223 4.672 4.527 -0.131 0.000 0.298 19 F C 2.498 178.286 175.800 -0.020 0.000 1.096 19 F CA 0.663 58.651 58.000 -0.020 0.000 1.275 19 F CB -1.008 37.982 39.000 -0.016 0.000 1.008 19 F HN 0.295 nan 8.300 nan 0.000 0.480 20 A N 0.605 123.342 122.820 -0.138 0.000 1.908 20 A HA -0.109 4.133 4.320 -0.130 0.000 0.218 20 A C 2.452 179.889 177.584 -0.245 0.000 1.181 20 A CA 2.025 53.929 52.037 -0.221 0.000 0.627 20 A CB -1.621 17.340 19.000 -0.066 0.000 0.818 20 A HN 0.506 nan 8.150 nan 0.000 0.445 21 A N -0.384 122.332 122.820 -0.174 0.000 1.902 21 A HA -0.193 4.049 4.320 -0.130 0.000 0.217 21 A C 2.254 179.742 177.584 -0.160 0.000 1.181 21 A CA 1.874 53.817 52.037 -0.156 0.000 0.623 21 A CB -0.503 18.426 19.000 -0.118 0.000 0.818 21 A HN 0.577 nan 8.150 nan 0.000 0.443 22 R N -0.529 119.863 120.500 -0.181 0.000 2.096 22 R HA -0.134 4.128 4.340 -0.130 0.000 0.235 22 R C 1.771 177.942 176.300 -0.214 0.000 1.127 22 R CA 1.504 57.515 56.100 -0.149 0.000 0.968 22 R CB -0.167 30.080 30.300 -0.088 0.000 0.861 22 R HN 0.430 nan 8.270 nan 0.000 0.440 23 E N 0.136 120.100 120.200 -0.393 0.000 2.153 23 E HA -0.125 4.147 4.350 -0.130 0.000 0.194 23 E C 2.013 178.513 176.600 -0.167 0.000 0.988 23 E CA 1.115 57.319 56.400 -0.328 0.000 0.811 23 E CB -0.043 29.368 29.700 -0.481 0.000 0.746 23 E HN 0.249 nan 8.360 nan 0.000 0.466 24 V N 1.370 121.196 119.914 -0.148 0.000 2.307 24 V HA -0.210 3.832 4.120 -0.130 0.000 0.245 24 V C 2.426 178.489 176.094 -0.052 0.000 1.045 24 V CA 1.281 63.537 62.300 -0.074 0.000 1.024 24 V CB -0.488 31.260 31.823 -0.126 0.000 0.651 24 V HN 0.168 nan 8.190 nan 0.000 0.449 25 I N -0.265 120.262 120.570 -0.070 0.000 2.142 25 I HA -0.264 3.828 4.170 -0.130 0.000 0.240 25 I C 2.444 178.540 176.117 -0.035 0.000 1.078 25 I CA 1.737 63.010 61.300 -0.045 0.000 1.343 25 I CB -0.405 37.579 38.000 -0.026 0.000 1.046 25 I HN 0.238 nan 8.210 nan 0.000 0.405 26 L N 0.516 121.714 121.223 -0.042 0.000 2.083 26 L HA -0.216 4.046 4.340 -0.130 0.000 0.209 26 L C 2.796 179.653 176.870 -0.022 0.000 1.083 26 L CA 1.323 56.147 54.840 -0.027 0.000 0.752 26 L CB -0.613 41.427 42.059 -0.031 0.000 0.899 26 L HN 0.284 nan 8.230 nan 0.000 0.433 27 A N -0.342 122.462 122.820 -0.028 0.000 1.968 27 A HA -0.067 4.175 4.320 -0.130 0.000 0.217 27 A C 2.481 180.061 177.584 -0.006 0.000 1.169 27 A CA 1.418 53.445 52.037 -0.015 0.000 0.638 27 A CB -0.456 18.534 19.000 -0.016 0.000 0.812 27 A HN 0.398 nan 8.150 nan 0.000 0.446 28 A N 0.068 122.886 122.820 -0.004 0.000 1.897 28 A HA 0.004 4.246 4.320 -0.130 0.000 0.215 28 A C 2.071 179.649 177.584 -0.009 0.000 1.181 28 A CA 1.318 53.355 52.037 0.000 0.000 0.620 28 A CB -0.534 18.469 19.000 0.006 0.000 0.821 28 A HN 0.474 nan 8.150 nan 0.000 0.443 29 I N -0.309 120.251 120.570 -0.016 0.000 2.226 29 I HA -0.238 3.854 4.170 -0.130 0.000 0.245 29 I C 2.233 178.345 176.117 -0.008 0.000 1.100 29 I CA 1.990 63.280 61.300 -0.016 0.000 1.374 29 I CB -0.414 37.575 38.000 -0.018 0.000 1.057 29 I HN 0.376 nan 8.210 nan 0.000 0.413 30 D N 0.987 121.384 120.400 -0.006 0.000 2.183 30 D HA -0.102 4.461 4.640 -0.130 0.000 0.203 30 D C 2.051 178.349 176.300 -0.002 0.000 0.969 30 D CA 1.121 55.119 54.000 -0.003 0.000 0.842 30 D CB 0.140 40.939 40.800 -0.002 0.000 0.957 30 D HN 0.277 nan 8.370 nan 0.000 0.484 31 A N -0.104 122.714 122.820 -0.003 0.000 2.206 31 A HA 0.063 4.305 4.320 -0.130 0.000 0.211 31 A C 0.972 178.555 177.584 -0.002 0.000 1.158 31 A CA -0.004 52.031 52.037 -0.002 0.000 0.761 31 A CB -0.273 18.725 19.000 -0.002 0.000 0.801 31 A HN 0.122 nan 8.150 nan 0.000 0.473 32 R N -0.503 119.995 120.500 -0.002 0.000 2.570 32 R HA 0.212 4.474 4.340 -0.130 0.000 0.277 32 R C 0.853 177.153 176.300 0.000 0.000 1.039 32 R CA 0.004 56.103 56.100 -0.001 0.000 1.065 32 R CB 0.720 31.019 30.300 -0.002 0.000 0.964 32 R HN 0.142 nan 8.270 nan 0.000 0.428 33 V N 0.654 120.569 119.914 0.000 0.000 2.341 33 V HA -0.098 3.945 4.120 -0.130 0.000 0.240 33 V C 0.710 176.805 176.094 0.003 0.000 1.035 33 V CA 1.090 63.390 62.300 0.001 0.000 1.033 33 V CB -0.268 31.555 31.823 0.001 0.000 0.678 33 V HN 0.701 nan 8.190 nan 0.000 0.464 34 D N 1.050 121.452 120.400 0.003 0.000 2.374 34 D HA 0.109 4.671 4.640 -0.130 0.000 0.240 34 D C 0.966 177.269 176.300 0.006 0.000 1.229 34 D CA -0.095 53.907 54.000 0.004 0.000 0.895 34 D CB 0.703 41.505 40.800 0.003 0.000 1.046 34 D HN 0.078 nan 8.370 nan 0.000 0.498 35 K N 1.918 122.323 120.400 0.009 0.000 2.525 35 K HA -0.031 4.211 4.320 -0.130 0.000 0.192 35 K C 1.319 177.931 176.600 0.020 0.000 1.029 35 K CA 0.042 56.336 56.287 0.012 0.000 1.029 35 K CB 0.169 32.676 32.500 0.012 0.000 0.814 35 K HN 0.224 nan 8.250 nan 0.000 0.503 36 S N 0.382 116.093 115.700 0.018 0.000 2.501 36 S HA 0.029 4.421 4.470 -0.130 0.000 0.220 36 S C 0.599 175.212 174.600 0.022 0.000 0.997 36 S CA -0.188 58.026 58.200 0.024 0.000 0.919 36 S CB 0.286 63.496 63.200 0.016 0.000 0.778 36 S HN -0.048 nan 8.310 nan 0.000 0.523 37 V N 4.279 124.201 119.914 0.014 0.000 2.435 37 V HA 0.496 4.538 4.120 -0.130 0.000 0.290 37 V C -2.215 173.883 176.094 0.007 0.000 1.030 37 V CA -2.095 60.210 62.300 0.008 0.000 0.881 37 V CB 1.392 33.216 31.823 0.001 0.000 0.983 37 V HN 0.267 nan 8.190 nan 0.000 0.445 38 P HA 0.302 nan 4.420 nan 0.000 0.278 38 P C -0.651 176.627 177.300 -0.037 0.000 1.258 38 P CA -0.361 62.733 63.100 -0.010 0.000 0.811 38 P CB 1.277 32.974 31.700 -0.006 0.000 1.063 39 V N 2.119 121.994 119.914 -0.066 0.000 2.461 39 V HA 0.068 4.110 4.120 -0.130 0.000 0.275 39 V C 0.481 176.503 176.094 -0.121 0.000 1.047 39 V CA -0.398 61.855 62.300 -0.078 0.000 0.955 39 V CB 1.230 33.002 31.823 -0.086 0.000 0.988 39 V HN 0.230 nan 8.190 nan 0.000 0.471 40 V N 6.986 126.849 119.914 -0.084 0.000 2.461 40 V HA 0.328 4.370 4.120 -0.130 0.000 0.275 40 V C -0.123 175.911 176.094 -0.100 0.000 1.047 40 V CA -0.305 61.941 62.300 -0.089 0.000 0.955 40 V CB 1.161 32.964 31.823 -0.033 0.000 0.988 40 V HN 0.625 nan 8.190 nan 0.000 0.471 41 L N 5.371 126.497 121.223 -0.163 0.000 2.349 41 L HA 0.859 5.121 4.340 -0.130 0.000 0.278 41 L C 0.116 176.977 176.870 -0.016 0.000 0.996 41 L CA -0.254 54.513 54.840 -0.121 0.000 0.825 41 L CB 1.452 43.361 42.059 -0.249 0.000 1.243 41 L HN 0.707 nan 8.230 nan 0.000 0.412 42 A N 6.237 129.085 122.820 0.046 0.000 2.274 42 A HA 0.709 4.951 4.320 -0.130 0.000 0.309 42 A C -0.792 176.868 177.584 0.128 0.000 1.226 42 A CA -0.515 51.584 52.037 0.104 0.000 0.853 42 A CB 0.273 19.335 19.000 0.103 0.000 1.146 42 A HN 0.750 nan 8.150 nan 0.000 0.518 43 L N 2.245 123.565 121.223 0.161 0.000 2.343 43 L HA 0.518 4.780 4.340 -0.130 0.000 0.275 43 L C 0.690 177.678 176.870 0.197 0.000 1.056 43 L CA -0.496 54.463 54.840 0.199 0.000 0.804 43 L CB 1.912 44.029 42.059 0.096 0.000 1.203 43 L HN 0.854 nan 8.230 nan 0.000 0.440 44 S N 0.127 115.974 115.700 0.246 0.000 2.718 44 S HA 0.789 5.182 4.470 -0.130 0.000 0.300 44 S C -0.008 174.716 174.600 0.206 0.000 1.117 44 S CA -0.613 57.687 58.200 0.167 0.000 1.002 44 S CB 1.870 65.117 63.200 0.078 0.000 1.092 44 S HN 0.706 nan 8.310 nan 0.000 0.542 45 G N -1.114 107.766 108.800 0.133 0.000 2.613 45 G HA2 0.713 4.595 3.960 -0.130 0.000 0.303 45 G HA3 0.713 4.595 3.960 -0.130 0.000 0.303 45 G C 0.377 175.310 174.900 0.055 0.000 1.312 45 G CA -0.532 44.637 45.100 0.116 0.000 1.036 45 G HN 1.782 nan 8.290 nan 0.000 0.513 46 G N -1.602 107.224 108.800 0.043 0.000 2.746 46 G HA2 0.150 4.032 3.960 -0.130 0.000 0.685 46 G HA3 0.150 4.032 3.960 -0.130 0.000 0.685 46 G C 1.150 176.034 174.900 -0.027 0.000 1.350 46 G CA 0.614 45.720 45.100 0.011 0.000 0.837 46 G HN 1.929 nan 8.290 nan 0.000 0.564 47 S N -1.122 114.561 115.700 -0.028 0.000 2.440 47 S HA -0.152 4.240 4.470 -0.130 0.000 0.238 47 S C 2.267 176.817 174.600 -0.083 0.000 1.010 47 S CA 2.620 60.792 58.200 -0.046 0.000 0.972 47 S CB -0.655 62.527 63.200 -0.030 0.000 0.774 47 S HN 1.461 nan 8.310 nan 0.000 0.501 48 T N 3.354 117.853 114.554 -0.092 0.000 2.614 48 T HA -0.019 4.254 4.350 -0.130 0.000 0.263 48 T C -0.350 174.235 174.700 -0.192 0.000 1.055 48 T CA 1.485 63.515 62.100 -0.117 0.000 1.162 48 T CB -1.722 67.083 68.868 -0.106 0.000 0.863 48 T HN 0.501 nan 8.240 nan 0.000 0.414 49 P HA 0.046 nan 4.420 nan 0.000 0.229 49 P C 1.316 178.155 177.300 -0.769 0.000 1.160 49 P CA 0.914 63.671 63.100 -0.572 0.000 0.777 49 P CB -0.010 31.324 31.700 -0.610 0.000 0.814 50 K N 0.990 121.171 120.400 -0.365 0.000 2.107 50 K HA -0.202 4.040 4.320 -0.130 0.000 0.211 50 K C 2.273 178.787 176.600 -0.144 0.000 1.049 50 K CA 1.671 57.857 56.287 -0.168 0.000 0.927 50 K CB -0.157 32.305 32.500 -0.063 0.000 0.714 50 K HN -0.000 nan 8.250 nan 0.000 0.452 51 R N -0.009 120.396 120.500 -0.158 0.000 2.073 51 R HA -0.079 4.183 4.340 -0.130 0.000 0.229 51 R C 2.427 178.682 176.300 -0.074 0.000 1.120 51 R CA 1.104 57.151 56.100 -0.087 0.000 0.967 51 R CB -0.433 29.825 30.300 -0.069 0.000 0.862 51 R HN 0.210 nan 8.270 nan 0.000 0.436 52 L N 0.371 121.498 121.223 -0.161 0.000 2.013 52 L HA -0.223 4.039 4.340 -0.130 0.000 0.212 52 L C 1.774 178.675 176.870 0.052 0.000 1.073 52 L CA 1.841 56.625 54.840 -0.094 0.000 0.753 52 L CB -0.650 41.296 42.059 -0.189 0.000 0.890 52 L HN 0.098 nan 8.230 nan 0.000 0.432 53 Y N 0.532 120.842 120.300 0.017 0.000 2.224 53 Y HA -0.157 4.315 4.550 -0.129 0.000 0.289 53 Y C 2.579 178.491 175.900 0.021 0.000 1.146 53 Y CA 1.200 59.310 58.100 0.017 0.000 1.182 53 Y CB -1.157 37.291 38.460 -0.019 0.000 0.983 53 Y HN 0.389 nan 8.280 nan 0.000 0.524 54 E N 0.117 120.397 120.200 0.133 0.000 2.085 54 E HA -0.248 4.024 4.350 -0.130 0.000 0.194 54 E C 2.116 178.787 176.600 0.118 0.000 0.994 54 E CA 1.365 57.812 56.400 0.079 0.000 0.801 54 E CB -0.163 29.550 29.700 0.021 0.000 0.743 54 E HN 0.570 nan 8.360 nan 0.000 0.453 55 E N 0.674 120.937 120.200 0.105 0.000 2.106 55 E HA -0.166 4.106 4.350 -0.130 0.000 0.192 55 E C 2.038 178.713 176.600 0.126 0.000 0.984 55 E CA 0.547 57.011 56.400 0.107 0.000 0.806 55 E CB 0.087 29.845 29.700 0.097 0.000 0.750 55 E HN 0.223 nan 8.360 nan 0.000 0.458 56 L N 0.302 121.616 121.223 0.151 0.000 2.109 56 L HA -0.150 4.112 4.340 -0.130 0.000 0.207 56 L C 2.825 179.775 176.870 0.134 0.000 1.086 56 L CA 1.051 55.978 54.840 0.144 0.000 0.760 56 L CB -0.611 41.559 42.059 0.185 0.000 0.910 56 L HN 0.324 nan 8.230 nan 0.000 0.437 57 H N 0.519 119.619 119.070 0.050 0.000 2.321 57 H HA -0.163 4.315 4.556 -0.130 0.000 0.300 57 H C 1.982 177.321 175.328 0.019 0.000 1.087 57 H CA 1.726 57.785 56.048 0.017 0.000 1.319 57 H CB 0.428 30.191 29.762 0.001 0.000 1.379 57 H HN 0.254 nan 8.280 nan 0.000 0.501 58 E N 0.653 120.947 120.200 0.158 0.000 2.072 58 E HA -0.101 4.171 4.350 -0.130 0.000 0.191 58 E C 2.256 178.866 176.600 0.017 0.000 0.985 58 E CA 0.889 57.337 56.400 0.081 0.000 0.801 58 E CB 0.026 29.786 29.700 0.099 0.000 0.750 58 E HN 0.436 nan 8.360 nan 0.000 0.452 59 K N 0.159 120.582 120.400 0.038 0.000 2.242 59 K HA 0.048 4.291 4.320 -0.130 0.000 0.200 59 K C 0.480 177.089 176.600 0.015 0.000 1.050 59 K CA 0.568 56.874 56.287 0.032 0.000 0.981 59 K CB 0.525 33.063 32.500 0.063 0.000 0.795 59 K HN 0.089 nan 8.250 nan 0.000 0.477 60 D N 0.488 120.897 120.400 0.014 0.000 2.599 60 D HA 0.120 4.682 4.640 -0.130 0.000 0.249 60 D C 1.458 177.755 176.300 -0.005 0.000 1.313 60 D CA -0.072 53.937 54.000 0.015 0.000 0.815 60 D CB 0.607 41.433 40.800 0.045 0.000 1.077 60 D HN -0.034 nan 8.370 nan 0.000 0.492 61 L N 1.091 122.281 121.223 -0.055 0.000 2.079 61 L HA -0.208 4.054 4.340 -0.130 0.000 0.210 61 L C 2.576 179.411 176.870 -0.058 0.000 1.081 61 L CA 1.345 56.135 54.840 -0.083 0.000 0.752 61 L CB -0.190 41.761 42.059 -0.180 0.000 0.896 61 L HN 0.048 nan 8.230 nan 0.000 0.433 62 A N 0.115 122.904 122.820 -0.053 0.000 1.873 62 A HA -0.248 3.995 4.320 -0.130 0.000 0.218 62 A C 2.206 179.763 177.584 -0.045 0.000 1.193 62 A CA 1.688 53.696 52.037 -0.049 0.000 0.629 62 A CB -0.838 18.140 19.000 -0.037 0.000 0.826 62 A HN 0.381 nan 8.150 nan 0.000 0.447 63 L N -0.693 120.515 121.223 -0.024 0.000 2.013 63 L HA -0.233 4.029 4.340 -0.130 0.000 0.212 63 L C 2.642 179.505 176.870 -0.013 0.000 1.073 63 L CA 1.471 56.301 54.840 -0.016 0.000 0.753 63 L CB -0.561 41.501 42.059 0.005 0.000 0.890 63 L HN 0.428 nan 8.230 nan 0.000 0.432 64 L N -1.014 120.220 121.223 0.018 0.000 2.083 64 L HA -0.232 4.030 4.340 -0.130 0.000 0.209 64 L C 2.469 179.338 176.870 -0.001 0.000 1.083 64 L CA 1.213 56.099 54.840 0.077 0.000 0.752 64 L CB -0.452 41.691 42.059 0.139 0.000 0.899 64 L HN 0.362 nan 8.230 nan 0.000 0.433 65 Q N -0.620 119.134 119.800 -0.075 0.000 2.378 65 Q HA -0.101 4.161 4.340 -0.130 0.000 0.205 65 Q C 1.254 177.026 176.000 -0.380 0.000 0.954 65 Q CA 0.547 56.254 55.803 -0.160 0.000 0.901 65 Q CB 0.244 28.921 28.738 -0.102 0.000 0.981 65 Q HN 0.401 nan 8.270 nan 0.000 0.483 66 Q N -0.104 119.514 119.800 -0.303 0.000 2.212 66 Q HA 0.009 4.271 4.340 -0.130 0.000 0.213 66 Q C -0.702 175.116 176.000 -0.303 0.000 0.874 66 Q CA 0.029 55.630 55.803 -0.337 0.000 0.965 66 Q CB 0.296 28.961 28.738 -0.122 0.000 1.074 66 Q HN 0.439 nan 8.270 nan 0.000 0.473 67 H N -1.754 117.343 119.070 0.046 0.000 2.776 67 H HA -0.229 4.249 4.556 -0.130 0.000 0.300 67 H C 1.127 176.469 175.328 0.023 0.000 1.161 67 H CA 0.824 56.901 56.048 0.048 0.000 1.147 67 H CB -2.011 27.773 29.762 0.037 0.000 1.366 67 H HN 0.382 nan 8.280 nan 0.000 0.397 68 A N -0.077 122.777 122.820 0.057 0.000 2.070 68 A HA 0.189 4.431 4.320 -0.130 0.000 0.220 68 A C 1.341 178.909 177.584 -0.026 0.000 1.159 68 A CA 1.407 53.455 52.037 0.018 0.000 0.656 68 A CB 0.553 19.554 19.000 0.001 0.000 0.800 68 A HN 0.142 nan 8.150 nan 0.000 0.453 69 V N -0.470 119.413 119.914 -0.052 0.000 2.789 69 V HA 0.396 4.438 4.120 -0.130 0.000 0.311 69 V C -0.486 175.468 176.094 -0.233 0.000 1.073 69 V CA -0.752 61.394 62.300 -0.257 0.000 0.921 69 V CB 1.816 33.290 31.823 -0.583 0.000 1.009 69 V HN 0.501 nan 8.190 nan 0.000 0.426 70 Q N 2.676 122.311 119.800 -0.274 0.000 2.322 70 Q HA 0.605 4.867 4.340 -0.130 0.000 0.265 70 Q C -1.972 173.890 176.000 -0.230 0.000 0.985 70 Q CA -0.458 55.269 55.803 -0.126 0.000 0.849 70 Q CB 1.467 30.188 28.738 -0.029 0.000 1.274 70 Q HN 0.627 nan 8.270 nan 0.000 0.449 71 F N 4.681 124.659 119.950 0.045 0.000 2.443 71 F HA 0.530 4.979 4.527 -0.131 0.000 0.335 71 F C 0.230 176.073 175.800 0.072 0.000 1.104 71 F CA -0.805 57.217 58.000 0.037 0.000 1.013 71 F CB 1.252 40.256 39.000 0.006 0.000 1.136 71 F HN 0.485 nan 8.300 nan 0.000 0.470 72 I N 0.634 121.355 120.570 0.251 0.000 2.934 72 I HA 0.604 4.696 4.170 -0.130 0.000 0.306 72 I C -1.608 174.650 176.117 0.235 0.000 1.110 72 I CA -1.139 60.312 61.300 0.252 0.000 1.019 72 I CB 2.197 40.336 38.000 0.231 0.000 1.227 72 I HN 0.355 nan 8.210 nan 0.000 0.434 73 L N 3.939 125.305 121.223 0.238 0.000 2.290 73 L HA 0.396 4.658 4.340 -0.130 0.000 0.284 73 L C 1.454 178.468 176.870 0.240 0.000 1.078 73 L CA -0.102 54.851 54.840 0.189 0.000 0.815 73 L CB 1.451 43.571 42.059 0.101 0.000 1.162 73 L HN 1.001 nan 8.230 nan 0.000 0.435 74 G N 2.048 110.961 108.800 0.189 0.000 2.421 74 G HA2 -0.080 3.802 3.960 -0.130 0.000 0.217 74 G HA3 -0.080 3.802 3.960 -0.130 0.000 0.217 74 G C 0.202 175.209 174.900 0.179 0.000 1.143 74 G CA 0.438 45.645 45.100 0.179 0.000 0.784 74 G HN 0.760 nan 8.290 nan 0.000 0.541 75 D N -1.443 119.050 120.400 0.155 0.000 2.623 75 D HA 0.501 5.063 4.640 -0.130 0.000 0.241 75 D C -1.629 174.734 176.300 0.104 0.000 1.241 75 D CA -0.610 53.471 54.000 0.135 0.000 0.788 75 D CB 2.317 43.186 40.800 0.115 0.000 1.413 75 D HN -0.046 nan 8.370 nan 0.000 0.429 76 E N 0.047 120.296 120.200 0.081 0.000 2.366 76 E HA 0.473 4.745 4.350 -0.130 0.000 0.278 76 E C -1.569 175.061 176.600 0.050 0.000 0.923 76 E CA -0.575 55.854 56.400 0.050 0.000 0.761 76 E CB 1.749 31.441 29.700 -0.013 0.000 1.231 76 E HN 0.308 nan 8.360 nan 0.000 0.443 77 R N 2.335 122.860 120.500 0.043 0.000 2.340 77 R HA 0.376 4.639 4.340 -0.130 0.000 0.300 77 R C -0.210 176.107 176.300 0.028 0.000 1.069 77 R CA -0.104 56.014 56.100 0.030 0.000 0.984 77 R CB 0.379 30.691 30.300 0.019 0.000 1.003 77 R HN 0.463 nan 8.270 nan 0.000 0.459 78 L N 5.191 126.443 121.223 0.048 0.000 2.391 78 L HA 0.226 4.488 4.340 -0.130 0.000 0.249 78 L C -0.438 176.456 176.870 0.040 0.000 1.308 78 L CA 0.126 54.993 54.840 0.046 0.000 1.209 78 L CB -0.630 41.477 42.059 0.081 0.000 1.401 78 L HN 0.361 nan 8.230 nan 0.000 0.416 79 L N -0.227 121.008 121.223 0.021 0.000 2.333 79 L HA 0.428 4.690 4.340 -0.130 0.000 0.263 79 L C 0.621 177.494 176.870 0.005 0.000 1.014 79 L CA -0.614 54.238 54.840 0.020 0.000 0.820 79 L CB 2.330 44.404 42.059 0.025 0.000 1.352 79 L HN 0.239 nan 8.230 nan 0.000 0.421 80 S N 0.216 115.920 115.700 0.007 0.000 2.550 80 S HA -0.079 4.313 4.470 -0.130 0.000 0.285 80 S C 1.095 175.701 174.600 0.010 0.000 1.326 80 S CA 0.389 58.588 58.200 -0.002 0.000 1.037 80 S CB 0.487 63.692 63.200 0.009 0.000 0.838 80 S HN 0.793 nan 8.310 nan 0.000 0.519 81 E N 1.626 121.820 120.200 -0.010 0.000 2.435 81 E HA -0.079 4.193 4.350 -0.130 0.000 0.195 81 E C 0.432 177.141 176.600 0.180 0.000 1.029 81 E CA 0.734 57.166 56.400 0.053 0.000 0.865 81 E CB -0.108 29.467 29.700 -0.208 0.000 0.833 81 E HN 0.703 nan 8.360 nan 0.000 0.510 82 D N 1.597 122.055 120.400 0.097 0.000 2.194 82 D HA -0.100 4.462 4.640 -0.130 0.000 0.204 82 D C 0.495 176.832 176.300 0.061 0.000 0.964 82 D CA 0.497 54.546 54.000 0.082 0.000 0.846 82 D CB -0.365 40.463 40.800 0.048 0.000 0.962 82 D HN 0.179 nan 8.370 nan 0.000 0.490 83 D N 1.833 122.264 120.400 0.051 0.000 2.583 83 D HA -0.107 4.455 4.640 -0.130 0.000 0.232 83 D C 1.097 177.423 176.300 0.043 0.000 1.128 83 D CA 0.410 54.433 54.000 0.039 0.000 0.859 83 D CB 0.967 41.787 40.800 0.033 0.000 1.169 83 D HN 0.086 nan 8.370 nan 0.000 0.481 84 E N 2.687 122.905 120.200 0.029 0.000 2.285 84 E HA -0.135 4.137 4.350 -0.130 0.000 0.194 84 E C 1.124 177.740 176.600 0.026 0.000 0.997 84 E CA 0.515 56.928 56.400 0.023 0.000 0.845 84 E CB 0.147 29.855 29.700 0.012 0.000 0.782 84 E HN 0.646 nan 8.360 nan 0.000 0.491 85 Q N 1.164 120.980 119.800 0.026 0.000 2.466 85 Q HA 0.017 4.279 4.340 -0.130 0.000 0.210 85 Q C 0.644 176.666 176.000 0.037 0.000 0.961 85 Q CA 0.101 55.919 55.803 0.026 0.000 0.953 85 Q CB 0.157 28.904 28.738 0.015 0.000 1.011 85 Q HN 0.041 nan 8.270 nan 0.000 0.516 86 S N -0.449 115.283 115.700 0.053 0.000 2.578 86 S HA 0.254 4.646 4.470 -0.130 0.000 0.283 86 S C 0.751 175.404 174.600 0.088 0.000 1.195 86 S CA -0.831 57.413 58.200 0.074 0.000 1.050 86 S CB 1.267 64.525 63.200 0.096 0.000 1.012 86 S HN 0.032 nan 8.310 nan 0.000 0.511 87 N N 0.857 119.617 118.700 0.100 0.000 2.244 87 N HA -0.052 4.611 4.740 -0.130 0.000 0.183 87 N C 1.096 176.669 175.510 0.104 0.000 1.016 87 N CA 0.894 54.006 53.050 0.103 0.000 0.866 87 N CB -0.687 37.867 38.487 0.112 0.000 0.980 87 N HN 0.750 nan 8.380 nan 0.000 0.430 88 F N 1.663 121.603 119.950 -0.015 0.000 2.134 88 F HA -0.169 4.280 4.527 -0.130 0.000 0.299 88 F C 2.652 178.430 175.800 -0.037 0.000 1.097 88 F CA 1.275 59.251 58.000 -0.039 0.000 1.264 88 F CB -0.491 38.480 39.000 -0.048 0.000 1.001 88 F HN -0.051 nan 8.300 nan 0.000 0.479 89 S N 0.561 116.291 115.700 0.050 0.000 2.351 89 S HA -0.273 4.119 4.470 -0.130 0.000 0.220 89 S C 2.268 176.793 174.600 -0.125 0.000 1.035 89 S CA 1.692 59.859 58.200 -0.055 0.000 1.031 89 S CB -0.697 62.527 63.200 0.039 0.000 0.928 89 S HN 0.546 nan 8.310 nan 0.000 0.433 90 M N 1.612 121.183 119.600 -0.047 0.000 2.088 90 M HA -0.164 4.238 4.480 -0.130 0.000 0.256 90 M C 2.151 178.419 176.300 -0.053 0.000 1.071 90 M CA 2.493 57.779 55.300 -0.024 0.000 1.097 90 M CB -1.521 31.100 32.600 0.036 0.000 1.315 90 M HN 0.465 nan 8.290 nan 0.000 0.406 91 A N -1.050 121.707 122.820 -0.106 0.000 2.014 91 A HA -0.088 4.154 4.320 -0.130 0.000 0.218 91 A C 2.065 179.447 177.584 -0.337 0.000 1.163 91 A CA 1.933 53.850 52.037 -0.200 0.000 0.652 91 A CB -0.938 17.893 19.000 -0.282 0.000 0.808 91 A HN 0.621 nan 8.150 nan 0.000 0.449 92 T N 0.062 114.350 114.554 -0.443 0.000 2.732 92 T HA -0.086 4.186 4.350 -0.130 0.000 0.261 92 T C 1.915 176.448 174.700 -0.279 0.000 1.040 92 T CA 1.537 63.356 62.100 -0.469 0.000 1.145 92 T CB -0.176 68.292 68.868 -0.667 0.000 0.866 92 T HN 0.529 nan 8.240 nan 0.000 0.427 93 K N 1.378 121.651 120.400 -0.211 0.000 2.034 93 K HA -0.122 4.120 4.320 -0.130 0.000 0.214 93 K C 2.603 179.094 176.600 -0.182 0.000 1.051 93 K CA 1.545 57.737 56.287 -0.158 0.000 0.931 93 K CB -0.351 32.084 32.500 -0.109 0.000 0.715 93 K HN 0.285 nan 8.250 nan 0.000 0.446 94 A N 0.354 123.089 122.820 -0.142 0.000 1.898 94 A HA -0.084 4.159 4.320 -0.130 0.000 0.216 94 A C 1.957 179.440 177.584 -0.168 0.000 1.181 94 A CA 1.450 53.422 52.037 -0.108 0.000 0.620 94 A CB -0.077 18.956 19.000 0.055 0.000 0.819 94 A HN 0.305 nan 8.150 nan 0.000 0.442 95 L N -2.949 118.174 121.223 -0.167 0.000 2.567 95 L HA 0.358 4.621 4.340 -0.130 0.000 0.228 95 L C 1.557 178.336 176.870 -0.152 0.000 1.046 95 L CA 0.565 55.344 54.840 -0.103 0.000 1.013 95 L CB -0.194 41.787 42.059 -0.130 0.000 1.944 95 L HN 0.182 nan 8.230 nan 0.000 0.510 96 L N 1.312 122.350 121.223 -0.308 0.000 2.291 96 L HA -0.047 4.215 4.340 -0.130 0.000 0.214 96 L C 2.602 179.347 176.870 -0.209 0.000 1.120 96 L CA 1.179 55.809 54.840 -0.350 0.000 0.799 96 L CB -0.674 41.108 42.059 -0.461 0.000 0.925 96 L HN 0.386 nan 8.230 nan 0.000 0.446 97 R N -0.019 120.377 120.500 -0.174 0.000 2.185 97 R HA -0.190 4.072 4.340 -0.130 0.000 0.247 97 R C 0.298 176.583 176.300 -0.026 0.000 1.159 97 R CA 1.798 57.841 56.100 -0.095 0.000 0.988 97 R CB -0.509 29.736 30.300 -0.091 0.000 0.871 97 R HN 0.313 nan 8.270 nan 0.000 0.458 98 D N 0.756 121.165 120.400 0.014 0.000 2.462 98 D HA 0.194 4.756 4.640 -0.130 0.000 0.221 98 D C -0.586 175.703 176.300 -0.018 0.000 1.173 98 D CA -0.102 53.915 54.000 0.028 0.000 0.831 98 D CB 0.966 41.815 40.800 0.082 0.000 1.001 98 D HN -0.026 nan 8.370 nan 0.000 0.499 99 V N 1.897 121.779 119.914 -0.053 0.000 2.483 99 V HA 0.288 4.331 4.120 -0.130 0.000 0.295 99 V C -2.082 174.020 176.094 0.014 0.000 1.035 99 V CA -1.900 60.373 62.300 -0.045 0.000 0.896 99 V CB 1.892 33.606 31.823 -0.181 0.000 0.986 99 V HN -0.118 nan 8.190 nan 0.000 0.447 100 P HA -0.004 nan 4.420 nan 0.000 0.262 100 P C 0.847 178.212 177.300 0.109 0.000 1.182 100 P CA 0.481 63.653 63.100 0.119 0.000 0.761 100 P CB 0.562 32.404 31.700 0.237 0.000 0.795 101 S N 2.199 117.950 115.700 0.085 0.000 2.469 101 S HA -0.118 4.274 4.470 -0.130 0.000 0.238 101 S C 1.722 176.376 174.600 0.090 0.000 0.998 101 S CA 1.510 59.759 58.200 0.082 0.000 0.957 101 S CB -0.574 62.667 63.200 0.068 0.000 0.764 101 S HN 0.590 nan 8.310 nan 0.000 0.514 102 S N -0.195 115.557 115.700 0.086 0.000 2.561 102 S HA 0.084 4.476 4.470 -0.130 0.000 0.225 102 S C 0.921 175.571 174.600 0.082 0.000 0.977 102 S CA 0.406 58.640 58.200 0.056 0.000 0.926 102 S CB -0.094 63.108 63.200 0.002 0.000 0.769 102 S HN 0.410 nan 8.310 nan 0.000 0.533 103 D N 0.891 121.384 120.400 0.156 0.000 2.369 103 D HA 0.279 4.841 4.640 -0.130 0.000 0.211 103 D C -0.422 176.051 176.300 0.288 0.000 1.077 103 D CA 0.219 54.356 54.000 0.228 0.000 0.842 103 D CB 1.145 42.147 40.800 0.337 0.000 0.947 103 D HN 0.262 nan 8.370 nan 0.000 0.509 104 V N 2.332 122.376 119.914 0.217 0.000 2.487 104 V HA 0.269 4.311 4.120 -0.130 0.000 0.298 104 V C -0.069 176.130 176.094 0.175 0.000 1.028 104 V CA -0.845 61.593 62.300 0.230 0.000 0.860 104 V CB 2.662 34.585 31.823 0.165 0.000 0.991 104 V HN -0.094 nan 8.190 nan 0.000 0.427 105 I N 4.127 124.809 120.570 0.187 0.000 2.365 105 I HA 0.387 4.479 4.170 -0.130 0.000 0.291 105 I C 0.715 176.907 176.117 0.125 0.000 1.004 105 I CA 0.346 61.744 61.300 0.163 0.000 1.311 105 I CB 1.595 39.725 38.000 0.217 0.000 1.401 105 I HN 0.801 nan 8.210 nan 0.000 0.491 106 S N 7.056 122.784 115.700 0.047 0.000 2.651 106 S HA 0.769 5.162 4.470 -0.130 0.000 0.291 106 S C -0.457 174.047 174.600 -0.159 0.000 1.141 106 S CA -0.785 57.361 58.200 -0.090 0.000 1.027 106 S CB 1.983 65.098 63.200 -0.141 0.000 1.043 106 S HN 0.398 nan 8.310 nan 0.000 0.530 107 I N 1.742 122.122 120.570 -0.316 0.000 2.404 107 I HA 0.333 4.426 4.170 -0.130 0.000 0.293 107 I C -0.762 175.208 176.117 -0.245 0.000 0.992 107 I CA -0.652 60.429 61.300 -0.366 0.000 1.149 107 I CB 1.727 39.388 38.000 -0.565 0.000 1.315 107 I HN 0.657 nan 8.210 nan 0.000 0.446 108 D N 5.312 125.624 120.400 -0.146 0.000 2.274 108 D HA 0.257 4.820 4.640 -0.130 0.000 0.239 108 D C 0.502 176.750 176.300 -0.086 0.000 1.104 108 D CA -0.341 53.594 54.000 -0.108 0.000 0.840 108 D CB 1.119 41.884 40.800 -0.059 0.000 1.100 108 D HN 0.352 nan 8.370 nan 0.000 0.477 109 R N 2.445 122.893 120.500 -0.088 0.000 2.362 109 R HA 0.221 4.483 4.340 -0.130 0.000 0.227 109 R C 1.578 177.857 176.300 -0.035 0.000 0.905 109 R CA -0.002 56.062 56.100 -0.059 0.000 1.067 109 R CB 0.278 30.543 30.300 -0.059 0.000 1.078 109 R HN 0.208 nan 8.270 nan 0.000 0.516 110 R N 0.894 121.373 120.500 -0.035 0.000 2.120 110 R HA 0.016 4.278 4.340 -0.130 0.000 0.234 110 R C 1.959 178.249 176.300 -0.015 0.000 1.123 110 R CA 1.423 57.510 56.100 -0.022 0.000 0.975 110 R CB -0.587 29.700 30.300 -0.022 0.000 0.866 110 R HN 0.241 nan 8.270 nan 0.000 0.446 111 A N 0.167 122.978 122.820 -0.014 0.000 2.076 111 A HA -0.065 4.177 4.320 -0.130 0.000 0.220 111 A C 2.077 179.650 177.584 -0.019 0.000 1.160 111 A CA 1.778 53.807 52.037 -0.012 0.000 0.653 111 A CB -0.466 18.530 19.000 -0.006 0.000 0.801 111 A HN 0.372 nan 8.150 nan 0.000 0.455 112 A N -0.937 121.873 122.820 -0.016 0.000 2.085 112 A HA 0.351 4.593 4.320 -0.130 0.000 0.208 112 A C 1.853 179.441 177.584 0.007 0.000 1.191 112 A CA 0.376 52.404 52.037 -0.015 0.000 0.799 112 A CB -0.266 18.730 19.000 -0.007 0.000 0.877 112 A HN 0.373 nan 8.150 nan 0.000 0.473 113 L N -0.320 120.908 121.223 0.008 0.000 2.187 113 L HA -0.217 4.045 4.340 -0.130 0.000 0.213 113 L C 2.805 179.689 176.870 0.023 0.000 1.100 113 L CA 1.132 55.983 54.840 0.018 0.000 0.765 113 L CB -0.493 41.571 42.059 0.008 0.000 0.904 113 L HN 0.447 nan 8.230 nan 0.000 0.437 114 A N -1.776 121.052 122.820 0.013 0.000 2.119 114 A HA -0.105 4.137 4.320 -0.130 0.000 0.216 114 A C 2.115 179.711 177.584 0.021 0.000 1.152 114 A CA 1.824 53.869 52.037 0.013 0.000 0.708 114 A CB -0.182 18.820 19.000 0.003 0.000 0.805 114 A HN 0.330 nan 8.150 nan 0.000 0.460 115 T N -1.854 112.715 114.554 0.025 0.000 3.130 115 T HA 0.085 4.357 4.350 -0.130 0.000 0.288 115 T C 1.465 176.221 174.700 0.093 0.000 0.936 115 T CA 0.757 62.877 62.100 0.033 0.000 0.897 115 T CB -0.382 68.477 68.868 -0.014 0.000 1.178 115 T HN 0.544 nan 8.240 nan 0.000 0.543 116 S N 0.500 116.278 115.700 0.130 0.000 2.522 116 S HA 0.137 4.529 4.470 -0.130 0.000 0.227 116 S C 1.462 176.308 174.600 0.410 0.000 0.986 116 S CA 0.312 58.671 58.200 0.265 0.000 0.929 116 S CB -0.245 63.066 63.200 0.186 0.000 0.769 116 S HN 0.453 nan 8.310 nan 0.000 0.529 117 K N 0.818 121.382 120.400 0.274 0.000 2.358 117 K HA 0.195 4.437 4.320 -0.130 0.000 0.197 117 K C -0.367 176.374 176.600 0.235 0.000 1.025 117 K CA -0.036 56.409 56.287 0.264 0.000 1.104 117 K CB 0.168 32.756 32.500 0.147 0.000 0.855 117 K HN 0.271 nan 8.250 nan 0.000 0.531 118 D N 2.148 122.678 120.400 0.216 0.000 2.316 118 D HA -0.014 4.548 4.640 -0.130 0.000 0.245 118 D C 0.727 177.108 176.300 0.135 0.000 1.171 118 D CA 0.068 54.140 54.000 0.119 0.000 0.856 118 D CB 1.336 42.185 40.800 0.082 0.000 1.090 118 D HN 0.107 nan 8.370 nan 0.000 0.476 119 E N 3.435 123.528 120.200 -0.178 0.000 2.072 119 E HA -0.171 4.101 4.350 -0.130 0.000 0.191 119 E C 1.114 177.617 176.600 -0.161 0.000 0.985 119 E CA 1.002 56.956 56.400 -0.744 0.000 0.801 119 E CB 0.357 29.510 29.700 -0.912 0.000 0.750 119 E HN 0.349 nan 8.360 nan 0.000 0.452 120 K N -0.527 119.847 120.400 -0.043 0.000 2.044 120 K HA 0.005 4.247 4.320 -0.130 0.000 0.204 120 K C 2.177 178.825 176.600 0.081 0.000 1.049 120 K CA 1.126 57.442 56.287 0.048 0.000 0.945 120 K CB -0.244 32.255 32.500 -0.003 0.000 0.724 120 K HN 0.186 nan 8.250 nan 0.000 0.440 121 G N 0.723 109.552 108.800 0.049 0.000 2.712 121 G HA2 -0.076 3.806 3.960 -0.130 0.000 0.212 121 G HA3 -0.076 3.806 3.960 -0.130 0.000 0.212 121 G C 1.391 176.227 174.900 -0.106 0.000 1.142 121 G CA 0.560 45.651 45.100 -0.014 0.000 0.789 121 G HN 0.385 nan 8.290 nan 0.000 0.535 122 G N 0.646 109.360 108.800 -0.143 0.000 2.650 122 G HA2 0.030 3.912 3.960 -0.130 0.000 0.214 122 G HA3 0.030 3.912 3.960 -0.130 0.000 0.214 122 G C 1.551 175.750 174.900 -1.169 0.000 1.136 122 G CA 0.541 45.319 45.100 -0.536 0.000 0.789 122 G HN 0.354 nan 8.290 nan 0.000 0.536 123 L N 1.104 121.636 121.223 -1.152 0.000 1.990 123 L HA -0.139 4.123 4.340 -0.130 0.000 0.213 123 L C 2.118 178.682 176.870 -0.509 0.000 1.072 123 L CA 2.362 56.534 54.840 -1.113 0.000 0.755 123 L CB -0.445 41.335 42.059 -0.465 0.000 0.889 123 L HN 0.079 nan 8.230 nan 0.000 0.432 124 D N -0.471 119.786 120.400 -0.238 0.000 2.097 124 D HA -0.130 4.432 4.640 -0.130 0.000 0.195 124 D C 2.115 178.375 176.300 -0.066 0.000 0.989 124 D CA 1.486 55.452 54.000 -0.058 0.000 0.827 124 D CB -0.664 40.106 40.800 -0.049 0.000 0.966 124 D HN 0.540 nan 8.370 nan 0.000 0.456 125 G N 0.592 109.303 108.800 -0.148 0.000 2.422 125 G HA2 -0.161 3.721 3.960 -0.130 0.000 0.218 125 G HA3 -0.161 3.721 3.960 -0.130 0.000 0.218 125 G C 1.710 176.539 174.900 -0.119 0.000 1.146 125 G CA 1.189 46.224 45.100 -0.108 0.000 0.769 125 G HN 0.393 nan 8.290 nan 0.000 0.547 126 A N 0.245 122.905 122.820 -0.267 0.000 1.883 126 A HA -0.095 4.147 4.320 -0.130 0.000 0.217 126 A C 2.211 179.687 177.584 -0.179 0.000 1.186 126 A CA 1.473 53.355 52.037 -0.257 0.000 0.624 126 A CB -0.801 17.910 19.000 -0.483 0.000 0.822 126 A HN 0.544 nan 8.150 nan 0.000 0.444 127 W N -0.419 120.786 121.300 -0.159 0.000 2.363 127 W HA -0.066 4.517 4.660 -0.129 0.000 0.296 127 W C 2.752 179.223 176.519 -0.080 0.000 1.212 127 W CA 1.137 58.411 57.345 -0.119 0.000 1.260 127 W CB 0.005 29.379 29.460 -0.143 0.000 1.131 127 W HN 0.433 nan 8.180 nan 0.000 0.530 128 A N -0.281 122.633 122.820 0.157 0.000 1.877 128 A HA -0.188 4.054 4.320 -0.130 0.000 0.216 128 A C 1.924 179.556 177.584 0.080 0.000 1.186 128 A CA 2.109 54.200 52.037 0.091 0.000 0.620 128 A CB -1.120 17.902 19.000 0.037 0.000 0.822 128 A HN 0.088 nan 8.150 nan 0.000 0.443 129 V N -0.197 119.750 119.914 0.055 0.000 2.427 129 V HA -0.196 3.846 4.120 -0.130 0.000 0.248 129 V C 3.016 179.182 176.094 0.119 0.000 1.051 129 V CA 1.788 64.121 62.300 0.056 0.000 1.048 129 V CB -1.239 30.593 31.823 0.016 0.000 0.666 129 V HN 0.608 nan 8.190 nan 0.000 0.456 130 A N -0.811 122.084 122.820 0.126 0.000 1.902 130 A HA -0.221 4.021 4.320 -0.130 0.000 0.217 130 A C 2.218 179.925 177.584 0.206 0.000 1.181 130 A CA 1.466 53.611 52.037 0.180 0.000 0.623 130 A CB -0.423 18.633 19.000 0.092 0.000 0.818 130 A HN 0.515 nan 8.150 nan 0.000 0.443 131 Q N -0.065 119.854 119.800 0.197 0.000 2.084 131 Q HA -0.211 4.051 4.340 -0.130 0.000 0.202 131 Q C 1.616 177.687 176.000 0.118 0.000 0.978 131 Q CA 1.955 57.847 55.803 0.148 0.000 0.844 131 Q CB -0.508 28.300 28.738 0.116 0.000 0.898 131 Q HN 0.684 nan 8.270 nan 0.000 0.426 132 D N -0.299 120.173 120.400 0.121 0.000 2.084 132 D HA -0.166 4.396 4.640 -0.130 0.000 0.194 132 D C 1.705 178.103 176.300 0.165 0.000 0.990 132 D CA 0.923 54.991 54.000 0.112 0.000 0.826 132 D CB -0.329 40.527 40.800 0.093 0.000 0.971 132 D HN 0.196 nan 8.370 nan 0.000 0.453 133 Y N 1.677 121.999 120.300 0.036 0.000 2.165 133 Y HA -0.196 4.275 4.550 -0.131 0.000 0.286 133 Y C 2.158 178.087 175.900 0.049 0.000 1.155 133 Y CA 1.777 59.898 58.100 0.036 0.000 1.164 133 Y CB -0.563 37.918 38.460 0.035 0.000 0.978 133 Y HN 0.036 nan 8.280 nan 0.000 0.513 134 E N -0.663 119.533 120.200 -0.006 0.000 2.097 134 E HA -0.205 4.068 4.350 -0.130 0.000 0.196 134 E C 2.126 178.701 176.600 -0.042 0.000 1.000 134 E CA 2.121 58.479 56.400 -0.070 0.000 0.804 134 E CB -0.297 29.425 29.700 0.038 0.000 0.740 134 E HN 0.320 nan 8.360 nan 0.000 0.454 135 V N 0.981 120.904 119.914 0.016 0.000 2.295 135 V HA -0.247 3.796 4.120 -0.130 0.000 0.246 135 V C 2.405 178.507 176.094 0.014 0.000 1.049 135 V CA 2.018 64.329 62.300 0.018 0.000 1.024 135 V CB -0.469 31.375 31.823 0.034 0.000 0.648 135 V HN 0.254 nan 8.190 nan 0.000 0.447 136 K N -0.370 120.054 120.400 0.039 0.000 2.063 136 K HA -0.155 4.087 4.320 -0.130 0.000 0.208 136 K C 2.100 178.706 176.600 0.010 0.000 1.048 136 K CA 1.513 57.831 56.287 0.052 0.000 0.928 136 K CB -0.291 32.289 32.500 0.134 0.000 0.713 136 K HN 0.376 nan 8.250 nan 0.000 0.442 137 L N 0.668 121.851 121.223 -0.067 0.000 2.056 137 L HA -0.172 4.090 4.340 -0.130 0.000 0.207 137 L C 2.249 179.083 176.870 -0.059 0.000 1.078 137 L CA 0.909 55.690 54.840 -0.099 0.000 0.749 137 L CB -0.354 41.560 42.059 -0.242 0.000 0.901 137 L HN 0.163 nan 8.230 nan 0.000 0.433 138 L N -0.241 120.950 121.223 -0.053 0.000 2.275 138 L HA -0.158 4.104 4.340 -0.130 0.000 0.215 138 L C 2.125 178.982 176.870 -0.021 0.000 1.119 138 L CA 0.653 55.472 54.840 -0.035 0.000 0.790 138 L CB -0.513 41.528 42.059 -0.029 0.000 0.919 138 L HN 0.341 nan 8.230 nan 0.000 0.443 139 N N -0.887 117.806 118.700 -0.011 0.000 2.251 139 N HA -0.071 4.592 4.740 -0.130 0.000 0.181 139 N C 1.667 177.176 175.510 -0.002 0.000 1.019 139 N CA 1.211 54.259 53.050 -0.003 0.000 0.862 139 N CB -0.251 38.239 38.487 0.005 0.000 0.992 139 N HN 0.290 nan 8.380 nan 0.000 0.429 140 C N 0.024 119.326 119.300 0.003 0.000 2.735 140 C HA 0.363 4.745 4.460 -0.130 0.000 0.271 140 C C 0.419 175.410 174.990 0.003 0.000 1.281 140 C CA -0.530 58.493 59.018 0.009 0.000 1.719 140 C CB -0.583 27.173 27.740 0.027 0.000 2.024 140 C HN 0.124 nan 8.230 nan 0.000 0.566 141 L N 0.846 122.065 121.223 -0.007 0.000 2.334 141 L HA 0.528 4.790 4.340 -0.130 0.000 0.270 141 L C -2.398 174.462 176.870 -0.016 0.000 1.018 141 L CA -2.072 52.762 54.840 -0.010 0.000 0.811 141 L CB -0.347 41.704 42.059 -0.013 0.000 1.271 141 L HN -0.184 nan 8.230 nan 0.000 0.443 142 P HA 0.214 nan 4.420 nan 0.000 0.268 142 P C -0.988 176.294 177.300 -0.030 0.000 1.204 142 P CA -0.265 62.823 63.100 -0.020 0.000 0.768 142 P CB 0.534 32.225 31.700 -0.015 0.000 0.842 143 C N 3.503 122.780 119.300 -0.039 0.000 2.779 143 C HA 0.652 5.034 4.460 -0.130 0.000 0.314 143 C C -0.276 174.672 174.990 -0.070 0.000 1.231 143 C CA -0.504 58.480 59.018 -0.058 0.000 1.652 143 C CB 2.341 30.048 27.740 -0.055 0.000 2.198 143 C HN 0.488 nan 8.230 nan 0.000 0.483 144 K N 0.966 121.300 120.400 -0.109 0.000 2.482 144 K HA 0.447 4.689 4.320 -0.130 0.000 0.257 144 K C -1.026 175.481 176.600 -0.154 0.000 0.969 144 K CA -0.557 55.655 56.287 -0.125 0.000 0.842 144 K CB 1.860 34.268 32.500 -0.153 0.000 1.359 144 K HN 0.806 nan 8.250 nan 0.000 0.441 145 Q N 1.536 121.262 119.800 -0.124 0.000 2.288 145 Q HA 0.312 4.574 4.340 -0.130 0.000 0.254 145 Q C -0.476 175.433 176.000 -0.150 0.000 0.932 145 Q CA -0.274 55.461 55.803 -0.114 0.000 0.902 145 Q CB 0.612 29.309 28.738 -0.069 0.000 1.203 145 Q HN 0.453 nan 8.270 nan 0.000 0.415 146 I N 3.992 124.477 120.570 -0.142 0.000 2.436 146 I HA 0.021 4.113 4.170 -0.130 0.000 0.289 146 I C 0.314 176.411 176.117 -0.033 0.000 1.083 146 I CA -0.274 60.961 61.300 -0.109 0.000 1.372 146 I CB 0.315 38.274 38.000 -0.069 0.000 1.408 146 I HN 0.699 nan 8.210 nan 0.000 0.516 147 N N 4.835 123.538 118.700 0.006 0.000 2.412 147 N HA 0.156 4.818 4.740 -0.130 0.000 0.258 147 N C 0.968 176.489 175.510 0.018 0.000 1.236 147 N CA 1.505 54.566 53.050 0.019 0.000 0.882 147 N CB 0.518 39.032 38.487 0.044 0.000 1.066 147 N HN 0.851 nan 8.380 nan 0.000 0.465 148 G N 1.197 110.001 108.800 0.006 0.000 2.176 148 G HA2 -0.253 3.629 3.960 -0.130 0.000 0.253 148 G HA3 -0.253 3.629 3.960 -0.130 0.000 0.253 148 G C 0.194 175.090 174.900 -0.006 0.000 0.979 148 G CA 0.610 45.712 45.100 0.003 0.000 0.641 148 G HN 1.014 nan 8.290 nan 0.000 0.530 149 T N -3.902 110.645 114.554 -0.013 0.000 2.831 149 T HA 0.807 5.079 4.350 -0.130 0.000 0.287 149 T C 0.805 175.490 174.700 -0.026 0.000 1.070 149 T CA 0.250 62.337 62.100 -0.022 0.000 1.010 149 T CB 1.744 70.595 68.868 -0.028 0.000 1.264 149 T HN 1.450 nan 8.240 nan 0.000 0.532 150 A N 0.020 122.822 122.820 -0.029 0.000 2.379 150 A HA 0.412 4.654 4.320 -0.130 0.000 0.236 150 A C 0.597 178.161 177.584 -0.034 0.000 1.272 150 A CA -0.248 51.771 52.037 -0.029 0.000 0.886 150 A CB -0.417 18.567 19.000 -0.026 0.000 0.962 150 A HN 0.662 nan 8.150 nan 0.000 0.504 151 K N -0.544 119.831 120.400 -0.041 0.000 2.221 151 K HA 0.686 4.928 4.320 -0.130 0.000 0.243 151 K C -0.609 175.955 176.600 -0.060 0.000 0.968 151 K CA -0.394 55.865 56.287 -0.047 0.000 0.846 151 K CB 1.746 34.216 32.500 -0.050 0.000 1.141 151 K HN 0.132 nan 8.250 nan 0.000 0.434 152 S N 0.169 115.831 115.700 -0.064 0.000 2.634 152 S HA 0.568 4.960 4.470 -0.130 0.000 0.296 152 S C -1.625 172.917 174.600 -0.096 0.000 1.104 152 S CA -0.757 57.391 58.200 -0.087 0.000 0.920 152 S CB 2.070 65.229 63.200 -0.070 0.000 1.111 152 S HN 0.298 nan 8.310 nan 0.000 0.493 153 V N 3.433 123.263 119.914 -0.139 0.000 2.709 153 V HA 0.619 4.661 4.120 -0.130 0.000 0.308 153 V C -2.636 173.394 176.094 -0.108 0.000 1.062 153 V CA -2.392 59.831 62.300 -0.130 0.000 0.901 153 V CB 2.356 34.048 31.823 -0.219 0.000 1.003 153 V HN 0.679 nan 8.190 nan 0.000 0.425 154 P HA 0.166 nan 4.420 nan 0.000 0.276 154 P C -0.573 176.715 177.300 -0.020 0.000 1.235 154 P CA 0.142 63.216 63.100 -0.043 0.000 0.772 154 P CB 0.926 32.603 31.700 -0.039 0.000 0.871 155 V N 5.150 125.054 119.914 -0.016 0.000 2.338 155 V HA 0.042 4.084 4.120 -0.130 0.000 0.255 155 V C 0.743 176.852 176.094 0.026 0.000 1.082 155 V CA -0.458 61.853 62.300 0.018 0.000 0.951 155 V CB 0.515 32.345 31.823 0.011 0.000 1.102 155 V HN 0.270 nan 8.190 nan 0.000 0.489 156 V N 4.857 124.797 119.914 0.044 0.000 2.555 156 V HA 0.087 4.129 4.120 -0.130 0.000 0.286 156 V C 1.322 177.441 176.094 0.042 0.000 1.044 156 V CA 0.010 62.333 62.300 0.038 0.000 1.026 156 V CB 1.039 32.892 31.823 0.050 0.000 0.981 156 V HN 0.833 nan 8.190 nan 0.000 0.480 157 D N 3.425 123.838 120.400 0.022 0.000 2.097 157 D HA 0.029 4.591 4.640 -0.130 0.000 0.197 157 D C 0.432 176.760 176.300 0.048 0.000 0.984 157 D CA 1.662 55.678 54.000 0.028 0.000 0.826 157 D CB 0.440 41.241 40.800 0.001 0.000 0.973 157 D HN 0.410 nan 8.370 nan 0.000 0.460 158 I N 1.152 121.736 120.570 0.024 0.000 2.499 158 I HA 0.168 4.260 4.170 -0.130 0.000 0.288 158 I C -0.825 175.301 176.117 0.015 0.000 1.048 158 I CA -0.672 60.638 61.300 0.017 0.000 1.062 158 I CB 2.907 40.892 38.000 -0.025 0.000 1.238 158 I HN -0.362 nan 8.210 nan 0.000 0.426 159 V N 6.917 126.845 119.914 0.024 0.000 2.398 159 V HA 0.436 4.478 4.120 -0.130 0.000 0.286 159 V C 0.034 176.127 176.094 -0.001 0.000 1.026 159 V CA -0.543 61.777 62.300 0.035 0.000 0.868 159 V CB 1.825 33.686 31.823 0.063 0.000 0.982 159 V HN 0.474 nan 8.190 nan 0.000 0.443 160 L N 6.225 127.459 121.223 0.019 0.000 2.289 160 L HA 0.638 4.900 4.340 -0.130 0.000 0.285 160 L C -0.479 176.382 176.870 -0.015 0.000 1.049 160 L CA -0.155 54.680 54.840 -0.008 0.000 0.804 160 L CB 1.268 43.361 42.059 0.056 0.000 1.195 160 L HN 0.448 nan 8.230 nan 0.000 0.428 161 L N 1.704 122.873 121.223 -0.091 0.000 2.303 161 L HA 0.848 5.110 4.340 -0.130 0.000 0.256 161 L C 0.114 176.853 176.870 -0.220 0.000 1.034 161 L CA -0.696 54.071 54.840 -0.121 0.000 0.832 161 L CB 2.210 44.186 42.059 -0.138 0.000 1.403 161 L HN 0.620 nan 8.230 nan 0.000 0.419 162 G N -0.465 108.203 108.800 -0.220 0.000 2.714 162 G HA2 0.753 4.635 3.960 -0.130 0.000 0.292 162 G HA3 0.753 4.635 3.960 -0.130 0.000 0.292 162 G C -1.850 172.867 174.900 -0.306 0.000 1.308 162 G CA -0.331 44.597 45.100 -0.285 0.000 0.964 162 G HN 0.143 nan 8.290 nan 0.000 0.484 163 F N -0.103 119.693 119.950 -0.256 0.000 2.480 163 F HA 0.678 5.136 4.527 -0.115 0.000 0.329 163 F C 0.895 176.455 175.800 -0.399 0.000 1.091 163 F CA -1.176 56.608 58.000 -0.359 0.000 0.972 163 F CB 2.028 40.842 39.000 -0.310 0.000 1.150 163 F HN 0.600 nan 8.300 nan 0.000 0.467 164 G N -0.023 108.542 108.800 -0.392 0.000 2.451 164 G HA2 0.384 4.266 3.960 -0.130 0.000 0.303 164 G HA3 0.384 4.266 3.960 -0.130 0.000 0.303 164 G C 0.537 175.379 174.900 -0.097 0.000 1.166 164 G CA -0.283 44.678 45.100 -0.232 0.000 0.884 164 G HN 0.712 nan 8.290 nan 0.000 0.514 165 S N -0.756 114.972 115.700 0.047 0.000 2.595 165 S HA -0.095 4.297 4.470 -0.130 0.000 0.235 165 S C 1.176 175.951 174.600 0.292 0.000 0.974 165 S CA 1.328 59.595 58.200 0.111 0.000 0.942 165 S CB -0.024 63.280 63.200 0.175 0.000 0.766 165 S HN 0.658 nan 8.310 nan 0.000 0.536 166 D N -0.504 120.054 120.400 0.264 0.000 2.369 166 D HA 0.246 4.808 4.640 -0.130 0.000 0.211 166 D C 1.395 177.910 176.300 0.359 0.000 1.077 166 D CA 0.617 54.870 54.000 0.421 0.000 0.842 166 D CB -0.289 40.743 40.800 0.387 0.000 0.947 166 D HN 0.557 nan 8.370 nan 0.000 0.509 167 G N 0.938 109.709 108.800 -0.048 0.000 2.195 167 G HA2 -0.241 3.641 3.960 -0.130 0.000 0.224 167 G HA3 -0.241 3.641 3.960 -0.130 0.000 0.224 167 G C 0.289 175.074 174.900 -0.192 0.000 0.990 167 G CA 0.157 45.057 45.100 -0.334 0.000 0.639 167 G HN 0.788 nan 8.290 nan 0.000 0.514 168 H N 0.374 119.386 119.070 -0.097 0.000 2.607 168 H HA 0.707 5.185 4.556 -0.131 0.000 0.367 168 H C -0.655 174.630 175.328 -0.072 0.000 1.181 168 H CA 0.889 56.854 56.048 -0.138 0.000 1.402 168 H CB 1.661 31.178 29.762 -0.408 0.000 1.474 168 H HN 0.138 nan 8.280 nan 0.000 0.596 169 T N 0.662 115.209 114.554 -0.013 0.000 2.906 169 T HA 0.536 4.808 4.350 -0.130 0.000 0.295 169 T C 0.022 174.795 174.700 0.122 0.000 1.075 169 T CA 0.720 62.826 62.100 0.010 0.000 1.005 169 T CB 0.917 69.843 68.868 0.096 0.000 1.136 169 T HN 1.168 nan 8.240 nan 0.000 0.498 170 A N 2.517 125.389 122.820 0.087 0.000 5.483 170 A HA -0.168 4.074 4.320 -0.130 0.000 0.309 170 A C 0.978 178.582 177.584 0.034 0.000 1.898 170 A CA 1.423 53.514 52.037 0.091 0.000 0.716 170 A CB -1.944 17.123 19.000 0.112 0.000 1.309 170 A HN 1.208 nan 8.150 nan 0.000 0.380 171 S N 0.158 115.847 115.700 -0.017 0.000 2.484 171 S HA 0.498 4.891 4.470 -0.130 0.000 0.242 171 S C -0.086 174.442 174.600 -0.120 0.000 1.158 171 S CA 0.065 58.173 58.200 -0.153 0.000 1.162 171 S CB -0.354 62.923 63.200 0.128 0.000 0.850 171 S HN 0.475 nan 8.310 nan 0.000 0.477 172 I N 2.416 122.899 120.570 -0.145 0.000 2.276 172 I HA 0.314 4.406 4.170 -0.130 0.000 0.290 172 I C -0.666 175.406 176.117 -0.075 0.000 1.109 172 I CA -0.189 61.101 61.300 -0.016 0.000 1.229 172 I CB -0.059 37.982 38.000 0.068 0.000 1.452 172 I HN 0.157 nan 8.210 nan 0.000 0.497 173 F N 6.463 126.437 119.950 0.039 0.000 2.399 173 F HA 0.445 4.892 4.527 -0.134 0.000 0.328 173 F C -1.824 174.016 175.800 0.068 0.000 1.084 173 F CA -2.579 55.435 58.000 0.023 0.000 1.053 173 F CB 0.416 39.353 39.000 -0.105 0.000 1.209 173 F HN 0.218 nan 8.300 nan 0.000 0.502 174 P HA -0.045 nan 4.420 nan 0.000 0.261 174 P C -0.346 177.057 177.300 0.170 0.000 1.173 174 P CA 0.831 64.058 63.100 0.212 0.000 0.760 174 P CB 0.269 32.095 31.700 0.210 0.000 0.783 175 D N -0.545 119.934 120.400 0.132 0.000 3.068 175 D HA -0.128 4.434 4.640 -0.130 0.000 0.218 175 D C 0.005 176.367 176.300 0.104 0.000 1.145 175 D CA 1.575 55.637 54.000 0.103 0.000 0.896 175 D CB -1.445 39.402 40.800 0.079 0.000 1.105 175 D HN 0.500 nan 8.370 nan 0.000 0.423 176 S N -2.395 113.382 115.700 0.129 0.000 2.747 176 S HA 0.636 5.028 4.470 -0.130 0.000 0.300 176 S C 1.451 176.138 174.600 0.144 0.000 1.121 176 S CA -0.393 57.887 58.200 0.133 0.000 0.995 176 S CB 2.111 65.402 63.200 0.152 0.000 1.113 176 S HN -0.141 nan 8.310 nan 0.000 0.547 177 V N 1.201 121.214 119.914 0.166 0.000 2.358 177 V HA -0.093 3.950 4.120 -0.130 0.000 0.246 177 V C 2.983 179.170 176.094 0.156 0.000 1.047 177 V CA 2.243 64.656 62.300 0.188 0.000 1.035 177 V CB -1.709 30.256 31.823 0.236 0.000 0.658 177 V HN 0.993 nan 8.190 nan 0.000 0.452 178 A N 0.177 123.065 122.820 0.113 0.000 1.978 178 A HA -0.129 4.113 4.320 -0.130 0.000 0.220 178 A C 2.406 180.017 177.584 0.046 0.000 1.170 178 A CA 1.942 54.026 52.037 0.078 0.000 0.636 178 A CB -0.695 18.342 19.000 0.063 0.000 0.810 178 A HN 0.585 nan 8.150 nan 0.000 0.448 179 A N -0.601 122.262 122.820 0.072 0.000 2.019 179 A HA -0.038 4.204 4.320 -0.130 0.000 0.219 179 A C 1.985 179.590 177.584 0.036 0.000 1.164 179 A CA 2.179 54.250 52.037 0.056 0.000 0.644 179 A CB -0.740 18.322 19.000 0.104 0.000 0.805 179 A HN 0.802 nan 8.150 nan 0.000 0.449 180 T N -3.463 111.129 114.554 0.063 0.000 3.145 180 T HA 0.185 4.457 4.350 -0.130 0.000 0.281 180 T C -0.094 174.649 174.700 0.072 0.000 1.003 180 T CA 0.043 62.178 62.100 0.058 0.000 0.901 180 T CB 0.075 68.987 68.868 0.073 0.000 1.112 180 T HN 0.212 nan 8.240 nan 0.000 0.535 181 D N 2.311 122.766 120.400 0.091 0.000 2.393 181 D HA 0.197 4.759 4.640 -0.130 0.000 0.232 181 D C 0.163 176.509 176.300 0.076 0.000 1.192 181 D CA -0.078 54.012 54.000 0.150 0.000 0.882 181 D CB 1.040 42.001 40.800 0.267 0.000 1.038 181 D HN 0.282 nan 8.370 nan 0.000 0.499 182 E N 2.063 122.289 120.200 0.043 0.000 2.501 182 E HA 0.054 4.326 4.350 -0.130 0.000 0.200 182 E C 0.905 177.489 176.600 -0.026 0.000 1.016 182 E CA -0.113 56.293 56.400 0.010 0.000 0.921 182 E CB 0.724 30.425 29.700 0.001 0.000 1.034 182 E HN 0.357 nan 8.360 nan 0.000 0.468 183 E N -0.145 120.006 120.200 -0.080 0.000 2.075 183 E HA 0.042 4.315 4.350 -0.130 0.000 0.190 183 E C 0.156 176.526 176.600 -0.384 0.000 0.969 183 E CA 0.899 57.105 56.400 -0.323 0.000 0.815 183 E CB 0.058 29.364 29.700 -0.656 0.000 0.776 183 E HN 0.402 nan 8.360 nan 0.000 0.457 184 H N -1.033 118.091 119.070 0.090 0.000 2.559 184 H HA 0.270 4.748 4.556 -0.130 0.000 0.343 184 H C 1.272 176.647 175.328 0.078 0.000 1.209 184 H CA -0.586 55.524 56.048 0.103 0.000 1.287 184 H CB 1.596 31.486 29.762 0.213 0.000 1.650 184 H HN -0.272 nan 8.280 nan 0.000 0.567 185 V N 0.564 120.593 119.914 0.191 0.000 2.599 185 V HA 0.012 4.054 4.120 -0.130 0.000 0.245 185 V C 0.087 176.231 176.094 0.082 0.000 1.046 185 V CA 0.773 63.126 62.300 0.088 0.000 1.065 185 V CB 0.328 32.163 31.823 0.020 0.000 0.703 185 V HN 0.374 nan 8.190 nan 0.000 0.464 186 V N -0.334 119.655 119.914 0.125 0.000 2.540 186 V HA 0.613 4.655 4.120 -0.130 0.000 0.302 186 V C -0.197 175.990 176.094 0.155 0.000 1.035 186 V CA -0.128 62.240 62.300 0.113 0.000 0.873 186 V CB 1.581 33.459 31.823 0.093 0.000 0.992 186 V HN 0.262 nan 8.190 nan 0.000 0.428 187 S N 2.783 118.526 115.700 0.072 0.000 2.823 187 S HA 0.927 5.319 4.470 -0.130 0.000 0.316 187 S C -0.690 173.772 174.600 -0.230 0.000 1.116 187 S CA -0.137 58.015 58.200 -0.080 0.000 0.911 187 S CB 2.059 65.293 63.200 0.058 0.000 1.276 187 S HN 1.179 nan 8.310 nan 0.000 0.565 188 V N -0.048 119.626 119.914 -0.400 0.000 3.102 188 V HA 1.041 5.083 4.120 -0.130 0.000 0.312 188 V C -0.898 175.212 176.094 0.026 0.000 1.135 188 V CA -0.408 61.739 62.300 -0.256 0.000 1.022 188 V CB 1.245 32.658 31.823 -0.683 0.000 1.056 188 V HN 1.223 nan 8.190 nan 0.000 0.436 189 S N 1.188 117.022 115.700 0.223 0.000 2.578 189 S HA 0.742 5.134 4.470 -0.130 0.000 0.272 189 S C -1.439 173.015 174.600 -0.244 0.000 1.145 189 S CA -0.569 57.706 58.200 0.125 0.000 0.835 189 S CB 1.583 64.901 63.200 0.197 0.000 1.104 189 S HN 1.487 nan 8.310 nan 0.000 0.458 190 F N 2.797 122.253 119.950 -0.824 0.000 2.480 190 F HA 0.707 5.155 4.527 -0.131 0.000 0.329 190 F C -2.332 172.925 175.800 -0.904 0.000 1.091 190 F CA -1.938 55.407 58.000 -1.092 0.000 0.972 190 F CB 1.737 39.841 39.000 -1.493 0.000 1.150 190 F HN 0.437 nan 8.300 nan 0.000 0.467 191 P HA 0.022 nan 4.420 nan 0.000 0.269 191 P C -0.784 175.954 177.300 -0.937 0.000 1.217 191 P CA -0.079 61.926 63.100 -1.825 0.000 0.783 191 P CB 0.585 31.494 31.700 -1.318 0.000 0.898 192 S N 1.431 116.671 115.700 -0.767 0.000 2.600 192 S HA 0.191 4.583 4.470 -0.130 0.000 0.265 192 S C -1.602 172.917 174.600 -0.135 0.000 1.325 192 S CA -0.875 57.210 58.200 -0.192 0.000 1.002 192 S CB -0.254 63.001 63.200 0.092 0.000 0.921 192 S HN 0.241 nan 8.310 nan 0.000 0.554 193 P HA -0.112 nan 4.420 nan 0.000 0.217 193 P C 1.440 178.733 177.300 -0.012 0.000 1.148 193 P CA 1.894 64.982 63.100 -0.019 0.000 0.834 193 P CB -0.356 31.347 31.700 0.005 0.000 0.783 194 T N -6.397 108.168 114.554 0.018 0.000 3.081 194 T HA 0.177 4.449 4.350 -0.130 0.000 0.250 194 T C 0.823 175.546 174.700 0.037 0.000 1.100 194 T CA 0.156 62.280 62.100 0.040 0.000 1.038 194 T CB -0.283 68.637 68.868 0.086 0.000 0.962 194 T HN -0.135 nan 8.240 nan 0.000 0.516 195 M N 1.654 121.252 119.600 -0.003 0.000 2.423 195 M HA 0.623 5.026 4.480 -0.130 0.000 0.335 195 M C -0.498 175.730 176.300 -0.119 0.000 1.177 195 M CA -0.397 54.900 55.300 -0.004 0.000 1.038 195 M CB 1.732 34.378 32.600 0.076 0.000 1.641 195 M HN 0.007 nan 8.290 nan 0.000 0.455 196 S N 1.807 117.468 115.700 -0.066 0.000 2.599 196 S HA 0.778 5.170 4.470 -0.130 0.000 0.287 196 S C -2.417 172.142 174.600 -0.068 0.000 1.105 196 S CA -0.893 57.249 58.200 -0.097 0.000 0.899 196 S CB 2.178 65.350 63.200 -0.046 0.000 1.100 196 S HN 0.495 nan 8.310 nan 0.000 0.482 197 P HA 0.355 nan 4.420 nan 0.000 0.277 197 P C -1.140 176.004 177.300 -0.260 0.000 1.240 197 P CA -0.598 62.427 63.100 -0.125 0.000 0.798 197 P CB 0.428 32.082 31.700 -0.076 0.000 0.979 198 K N 1.338 121.600 120.400 -0.230 0.000 2.243 198 K HA 0.305 4.547 4.320 -0.130 0.000 0.232 198 K C -0.097 176.320 176.600 -0.305 0.000 1.237 198 K CA -0.231 55.848 56.287 -0.347 0.000 1.161 198 K CB -0.768 31.703 32.500 -0.049 0.000 1.505 198 K HN 0.262 nan 8.250 nan 0.000 0.271 199 V N 0.719 120.314 119.914 -0.531 0.000 3.007 199 V HA 0.454 4.496 4.120 -0.130 0.000 0.311 199 V C -1.095 174.778 176.094 -0.368 0.000 1.120 199 V CA -1.164 61.012 62.300 -0.206 0.000 0.980 199 V CB 1.624 33.420 31.823 -0.044 0.000 1.033 199 V HN 0.603 nan 8.190 nan 0.000 0.429 200 W N 4.488 125.787 121.300 -0.002 0.000 2.137 200 W HA 0.545 5.129 4.660 -0.126 0.000 0.344 200 W C 0.539 177.029 176.519 -0.049 0.000 1.286 200 W CA 0.074 57.447 57.345 0.047 0.000 1.240 200 W CB 0.549 30.075 29.460 0.110 0.000 1.141 200 W HN 0.435 nan 8.180 nan 0.000 0.579 201 R N 1.216 121.858 120.500 0.237 0.000 2.888 201 R HA 0.689 4.951 4.340 -0.130 0.000 0.266 201 R C -0.976 175.409 176.300 0.142 0.000 1.020 201 R CA -1.240 54.943 56.100 0.138 0.000 0.963 201 R CB 0.597 30.965 30.300 0.113 0.000 1.197 201 R HN 0.365 nan 8.270 nan 0.000 0.481 202 V N -2.657 117.315 119.914 0.096 0.000 2.735 202 V HA 0.865 4.907 4.120 -0.130 0.000 0.310 202 V C -0.385 175.780 176.094 0.118 0.000 1.061 202 V CA -0.504 61.844 62.300 0.081 0.000 0.913 202 V CB 2.065 33.947 31.823 0.099 0.000 1.005 202 V HN 0.803 nan 8.190 nan 0.000 0.428 203 T N 3.661 118.284 114.554 0.115 0.000 2.900 203 T HA 0.590 4.862 4.350 -0.130 0.000 0.303 203 T C -0.591 174.187 174.700 0.130 0.000 1.142 203 T CA -0.666 61.512 62.100 0.130 0.000 1.007 203 T CB 1.487 70.411 68.868 0.093 0.000 1.156 203 T HN 0.873 nan 8.240 nan 0.000 0.490 204 L N 3.698 125.003 121.223 0.137 0.000 2.514 204 L HA 0.262 4.524 4.340 -0.130 0.000 0.280 204 L C 1.285 178.197 176.870 0.070 0.000 1.223 204 L CA -0.298 54.599 54.840 0.096 0.000 0.864 204 L CB 0.577 42.695 42.059 0.099 0.000 1.118 204 L HN 0.847 nan 8.230 nan 0.000 0.494 205 S N 2.018 117.751 115.700 0.055 0.000 2.632 205 S HA 0.194 4.586 4.470 -0.130 0.000 0.267 205 S C 0.858 175.418 174.600 -0.067 0.000 1.276 205 S CA -0.832 57.375 58.200 0.012 0.000 0.998 205 S CB 1.243 64.478 63.200 0.058 0.000 0.953 205 S HN 0.581 nan 8.310 nan 0.000 0.547 206 K N 0.501 120.749 120.400 -0.253 0.000 2.089 206 K HA -0.153 4.089 4.320 -0.130 0.000 0.210 206 K C 2.191 178.704 176.600 -0.144 0.000 1.048 206 K CA 2.094 58.080 56.287 -0.503 0.000 0.926 206 K CB -1.023 31.019 32.500 -0.763 0.000 0.714 206 K HN 0.717 nan 8.250 nan 0.000 0.448 207 T N 1.108 115.639 114.554 -0.038 0.000 2.684 207 T HA -0.121 4.151 4.350 -0.130 0.000 0.267 207 T C 2.097 176.918 174.700 0.202 0.000 1.036 207 T CA 1.478 63.636 62.100 0.096 0.000 1.148 207 T CB -0.298 68.662 68.868 0.154 0.000 0.863 207 T HN -0.029 nan 8.240 nan 0.000 0.436 208 V N 1.354 121.356 119.914 0.148 0.000 2.343 208 V HA -0.146 3.896 4.120 -0.130 0.000 0.247 208 V C 2.405 178.599 176.094 0.166 0.000 1.051 208 V CA 1.483 63.877 62.300 0.158 0.000 1.036 208 V CB -0.690 31.187 31.823 0.091 0.000 0.654 208 V HN 0.466 nan 8.190 nan 0.000 0.451 209 I N -0.189 120.470 120.570 0.149 0.000 2.226 209 I HA -0.305 3.787 4.170 -0.130 0.000 0.245 209 I C 2.600 178.815 176.117 0.165 0.000 1.100 209 I CA 1.652 63.062 61.300 0.184 0.000 1.374 209 I CB -0.394 37.782 38.000 0.294 0.000 1.057 209 I HN 0.355 nan 8.210 nan 0.000 0.413 210 Q N -0.673 119.202 119.800 0.125 0.000 2.436 210 Q HA -0.140 4.122 4.340 -0.130 0.000 0.209 210 Q C 1.203 177.126 176.000 -0.130 0.000 0.965 210 Q CA 1.065 56.863 55.803 -0.009 0.000 0.910 210 Q CB 0.061 28.740 28.738 -0.097 0.000 0.980 210 Q HN 0.564 nan 8.270 nan 0.000 0.491 211 Y N -0.333 120.005 120.300 0.063 0.000 2.458 211 Y HA 0.312 4.785 4.550 -0.129 0.000 0.256 211 Y C 0.782 176.710 175.900 0.047 0.000 1.159 211 Y CA -0.545 57.582 58.100 0.046 0.000 1.261 211 Y CB 0.324 38.802 38.460 0.030 0.000 1.119 211 Y HN -0.038 nan 8.280 nan 0.000 0.524 212 A N 0.666 123.592 122.820 0.177 0.000 2.445 212 A HA 0.083 4.325 4.320 -0.130 0.000 0.242 212 A C 1.295 178.949 177.584 0.117 0.000 1.075 212 A CA -0.224 51.892 52.037 0.132 0.000 0.777 212 A CB 0.493 19.563 19.000 0.117 0.000 1.013 212 A HN 0.479 nan 8.150 nan 0.000 0.493 213 K N -0.147 120.314 120.400 0.101 0.000 2.057 213 K HA -0.063 4.179 4.320 -0.130 0.000 0.206 213 K C 0.540 177.208 176.600 0.113 0.000 1.050 213 K CA 1.491 57.829 56.287 0.085 0.000 0.935 213 K CB -0.001 32.537 32.500 0.062 0.000 0.715 213 K HN 0.835 nan 8.250 nan 0.000 0.439 214 H N -0.493 118.591 119.070 0.022 0.000 2.759 214 H HA 0.313 4.791 4.556 -0.130 0.000 0.354 214 H C -1.737 173.600 175.328 0.015 0.000 1.074 214 H CA -0.945 55.110 56.048 0.012 0.000 1.226 214 H CB 1.735 31.493 29.762 -0.007 0.000 1.648 214 H HN -0.237 nan 8.280 nan 0.000 0.529 215 V N 5.820 125.885 119.914 0.251 0.000 2.409 215 V HA 0.278 4.320 4.120 -0.130 0.000 0.291 215 V C -0.531 175.513 176.094 -0.084 0.000 1.020 215 V CA -0.705 61.631 62.300 0.060 0.000 0.848 215 V CB 1.501 33.379 31.823 0.091 0.000 0.990 215 V HN 0.449 nan 8.190 nan 0.000 0.430 216 V N 5.731 125.525 119.914 -0.200 0.000 2.407 216 V HA 0.480 4.522 4.120 -0.130 0.000 0.291 216 V C -0.175 175.794 176.094 -0.208 0.000 1.018 216 V CA -0.623 61.527 62.300 -0.250 0.000 0.842 216 V CB 1.790 33.425 31.823 -0.313 0.000 0.996 216 V HN 0.609 nan 8.190 nan 0.000 0.426 217 V N 6.124 125.889 119.914 -0.248 0.000 2.472 217 V HA 0.539 4.581 4.120 -0.130 0.000 0.290 217 V C -0.431 175.462 176.094 -0.334 0.000 1.037 217 V CA -0.625 61.446 62.300 -0.382 0.000 0.908 217 V CB 1.661 33.098 31.823 -0.642 0.000 0.985 217 V HN 0.603 nan 8.190 nan 0.000 0.454 218 L N 4.294 125.323 121.223 -0.323 0.000 2.342 218 L HA 0.831 5.093 4.340 -0.130 0.000 0.276 218 L C 0.042 176.766 176.870 -0.244 0.000 0.997 218 L CA 0.013 54.714 54.840 -0.232 0.000 0.838 218 L CB 1.497 43.447 42.059 -0.182 0.000 1.224 218 L HN 0.859 nan 8.230 nan 0.000 0.416 219 A N 2.956 125.657 122.820 -0.199 0.000 2.455 219 A HA 0.988 5.230 4.320 -0.130 0.000 0.300 219 A C -1.153 176.397 177.584 -0.057 0.000 1.040 219 A CA -0.248 51.710 52.037 -0.133 0.000 0.697 219 A CB 1.702 20.625 19.000 -0.129 0.000 1.265 219 A HN 0.717 nan 8.150 nan 0.000 0.407 220 A N 0.901 123.700 122.820 -0.036 0.000 2.414 220 A HA 1.004 5.246 4.320 -0.130 0.000 0.306 220 A C 0.117 177.699 177.584 -0.003 0.000 1.054 220 A CA -0.114 51.912 52.037 -0.019 0.000 0.724 220 A CB 1.397 20.382 19.000 -0.026 0.000 1.267 220 A HN 2.848 nan 8.150 nan 0.000 0.418 221 G N 1.037 109.841 108.800 0.006 0.000 2.841 221 G HA2 -0.011 3.871 3.960 -0.130 0.000 0.684 221 G HA3 -0.011 3.871 3.960 -0.130 0.000 0.684 221 G C 0.095 175.011 174.900 0.028 0.000 1.273 221 G CA -0.116 44.995 45.100 0.018 0.000 0.811 221 G HN 0.827 nan 8.290 nan 0.000 0.631 222 K N 0.217 120.639 120.400 0.036 0.000 2.160 222 K HA -0.180 4.063 4.320 -0.130 0.000 0.206 222 K C 2.191 178.838 176.600 0.079 0.000 1.047 222 K CA 2.035 58.352 56.287 0.050 0.000 0.930 222 K CB -0.044 32.486 32.500 0.049 0.000 0.720 222 K HN 0.713 nan 8.250 nan 0.000 0.450 223 D N 0.585 121.036 120.400 0.084 0.000 2.350 223 D HA -0.154 4.408 4.640 -0.130 0.000 0.216 223 D C 0.950 177.316 176.300 0.111 0.000 0.968 223 D CA 1.008 55.089 54.000 0.134 0.000 0.894 223 D CB 0.061 40.931 40.800 0.117 0.000 0.909 223 D HN 0.059 nan 8.370 nan 0.000 0.520 224 K N 0.036 120.439 120.400 0.005 0.000 2.358 224 K HA 0.056 4.298 4.320 -0.130 0.000 0.197 224 K C 1.457 177.942 176.600 -0.190 0.000 1.025 224 K CA -0.163 56.036 56.287 -0.146 0.000 1.104 224 K CB -0.067 32.408 32.500 -0.041 0.000 0.855 224 K HN 0.277 nan 8.250 nan 0.000 0.531 225 N N 1.698 120.376 118.700 -0.037 0.000 2.188 225 N HA -0.132 4.530 4.740 -0.130 0.000 0.184 225 N C 1.600 177.110 175.510 0.001 0.000 1.018 225 N CA 1.015 54.062 53.050 -0.004 0.000 0.858 225 N CB 0.015 38.533 38.487 0.052 0.000 0.989 225 N HN 0.429 nan 8.380 nan 0.000 0.426 226 W N 1.410 122.684 121.300 -0.042 0.000 2.421 226 W HA -0.044 4.611 4.660 -0.008 0.000 0.270 226 W C 1.043 177.494 176.519 -0.112 0.000 1.233 226 W CA 0.216 57.525 57.345 -0.059 0.000 1.226 226 W CB -0.709 28.724 29.460 -0.045 0.000 1.121 226 W HN -0.143 nan 8.180 nan 0.000 0.579 227 V N 1.533 120.894 119.914 -0.922 0.000 2.446 227 V HA -0.236 3.806 4.120 -0.130 0.000 0.244 227 V C 2.621 178.284 176.094 -0.718 0.000 1.039 227 V CA 1.557 63.166 62.300 -1.153 0.000 1.045 227 V CB -0.845 30.136 31.823 -1.403 0.000 0.681 227 V HN 0.019 nan 8.190 nan 0.000 0.459 228 V N 0.360 120.004 119.914 -0.450 0.000 2.287 228 V HA -0.286 3.756 4.120 -0.130 0.000 0.248 228 V C 2.627 178.662 176.094 -0.100 0.000 1.053 228 V CA 2.233 64.430 62.300 -0.171 0.000 1.027 228 V CB -0.807 31.009 31.823 -0.011 0.000 0.646 228 V HN 0.463 nan 8.190 nan 0.000 0.447 229 R N 0.141 120.602 120.500 -0.065 0.000 2.073 229 R HA -0.106 4.156 4.340 -0.130 0.000 0.234 229 R C 2.507 178.806 176.300 -0.002 0.000 1.134 229 R CA 1.529 57.628 56.100 -0.002 0.000 0.952 229 R CB -0.926 29.399 30.300 0.042 0.000 0.850 229 R HN 0.593 nan 8.270 nan 0.000 0.433 230 G N 0.261 109.049 108.800 -0.020 0.000 2.422 230 G HA2 -0.202 3.680 3.960 -0.130 0.000 0.218 230 G HA3 -0.202 3.680 3.960 -0.130 0.000 0.218 230 G C 1.431 176.297 174.900 -0.056 0.000 1.146 230 G CA 0.663 45.761 45.100 -0.004 0.000 0.769 230 G HN 0.139 nan 8.290 nan 0.000 0.547 231 V N 0.486 120.324 119.914 -0.125 0.000 2.453 231 V HA 0.017 4.059 4.120 -0.130 0.000 0.247 231 V C 2.715 178.833 176.094 0.040 0.000 1.048 231 V CA 1.133 63.378 62.300 -0.091 0.000 1.049 231 V CB -0.161 31.579 31.823 -0.138 0.000 0.672 231 V HN 0.325 nan 8.190 nan 0.000 0.457 232 L N 0.332 121.591 121.223 0.060 0.000 2.446 232 L HA 0.099 4.361 4.340 -0.130 0.000 0.219 232 L C 1.344 178.272 176.870 0.097 0.000 1.116 232 L CA 0.126 55.037 54.840 0.119 0.000 0.844 232 L CB -0.191 41.912 42.059 0.074 0.000 0.970 232 L HN 0.438 nan 8.230 nan 0.000 0.457 233 S N -0.713 115.023 115.700 0.060 0.000 2.549 233 S HA 0.015 4.407 4.470 -0.130 0.000 0.283 233 S C 0.899 175.534 174.600 0.060 0.000 1.320 233 S CA -0.503 57.727 58.200 0.051 0.000 1.058 233 S CB 1.275 64.498 63.200 0.038 0.000 0.882 233 S HN 0.196 nan 8.310 nan 0.000 0.498 234 E N 1.563 121.797 120.200 0.056 0.000 2.072 234 E HA -0.076 4.196 4.350 -0.130 0.000 0.191 234 E C 0.782 177.407 176.600 0.042 0.000 0.985 234 E CA 1.239 57.674 56.400 0.059 0.000 0.801 234 E CB 0.039 29.767 29.700 0.048 0.000 0.750 234 E HN 0.850 nan 8.360 nan 0.000 0.452 235 S N 0.854 116.573 115.700 0.032 0.000 2.593 235 S HA 0.404 4.796 4.470 -0.130 0.000 0.297 235 S C -2.738 171.876 174.600 0.023 0.000 1.112 235 S CA -1.961 56.254 58.200 0.024 0.000 1.043 235 S CB 1.652 64.864 63.200 0.021 0.000 1.054 235 S HN -0.247 nan 8.310 nan 0.000 0.516 236 P HA 0.118 nan 4.420 nan 0.000 0.260 236 P C -0.239 177.076 177.300 0.026 0.000 1.172 236 P CA 0.395 63.507 63.100 0.021 0.000 0.760 236 P CB 0.081 31.793 31.700 0.019 0.000 0.773 237 T N -0.368 114.206 114.554 0.033 0.000 2.887 237 T HA 0.459 4.731 4.350 -0.130 0.000 0.288 237 T C -0.647 174.084 174.700 0.052 0.000 1.021 237 T CA -1.001 61.122 62.100 0.038 0.000 1.000 237 T CB 1.575 70.468 68.868 0.042 0.000 1.034 237 T HN 0.096 nan 8.240 nan 0.000 0.467 238 D N 2.572 122.996 120.400 0.040 0.000 2.193 238 D HA 0.454 5.016 4.640 -0.130 0.000 0.249 238 D C -1.926 174.389 176.300 0.025 0.000 1.034 238 D CA -1.030 52.990 54.000 0.033 0.000 0.902 238 D CB 1.186 41.989 40.800 0.005 0.000 1.182 238 D HN 0.450 nan 8.370 nan 0.000 0.436 239 P HA 0.178 nan 4.420 nan 0.000 0.271 239 P C -0.517 176.890 177.300 0.179 0.000 1.216 239 P CA -0.332 62.752 63.100 -0.026 0.000 0.771 239 P CB 0.683 32.169 31.700 -0.356 0.000 0.864 240 L N 5.913 127.231 121.223 0.159 0.000 2.272 240 L HA 0.487 4.749 4.340 -0.130 0.000 0.289 240 L C -2.227 174.792 176.870 0.248 0.000 1.032 240 L CA -1.780 53.165 54.840 0.175 0.000 0.810 240 L CB 1.516 43.629 42.059 0.090 0.000 1.205 240 L HN 0.303 nan 8.230 nan 0.000 0.422 241 P HA 0.087 nan 4.420 nan 0.000 0.296 241 P C 0.562 177.879 177.300 0.028 0.000 1.301 241 P CA -0.496 62.661 63.100 0.095 0.000 0.862 241 P CB 2.279 33.789 31.700 -0.316 0.000 1.046 242 V N 2.804 122.768 119.914 0.083 0.000 2.453 242 V HA -0.241 3.801 4.120 -0.130 0.000 0.252 242 V C 1.884 178.069 176.094 0.151 0.000 1.068 242 V CA 2.982 65.365 62.300 0.139 0.000 1.070 242 V CB -0.965 30.964 31.823 0.176 0.000 0.664 242 V HN 0.757 nan 8.190 nan 0.000 0.461 243 S N -0.620 115.049 115.700 -0.052 0.000 2.660 243 S HA -0.030 4.362 4.470 -0.130 0.000 0.223 243 S C 1.763 176.109 174.600 -0.423 0.000 0.963 243 S CA 0.547 58.569 58.200 -0.297 0.000 0.932 243 S CB -0.566 62.477 63.200 -0.263 0.000 0.775 243 S HN 0.687 nan 8.310 nan 0.000 0.531 244 R N 1.144 121.511 120.500 -0.221 0.000 2.249 244 R HA -0.139 4.123 4.340 -0.130 0.000 0.230 244 R C 1.762 177.945 176.300 -0.194 0.000 1.121 244 R CA 1.512 57.499 56.100 -0.188 0.000 0.997 244 R CB -0.557 29.692 30.300 -0.085 0.000 0.867 244 R HN 0.694 nan 8.270 nan 0.000 0.465 245 F N -0.645 119.253 119.950 -0.087 0.000 2.373 245 F HA -0.094 4.356 4.527 -0.129 0.000 0.300 245 F C 1.286 177.003 175.800 -0.138 0.000 1.080 245 F CA 0.733 58.675 58.000 -0.096 0.000 1.417 245 F CB -0.520 38.452 39.000 -0.047 0.000 1.070 245 F HN -0.061 nan 8.300 nan 0.000 0.546 246 L N 0.282 121.079 121.223 -0.710 0.000 2.265 246 L HA -0.108 4.154 4.340 -0.130 0.000 0.215 246 L C 2.673 179.214 176.870 -0.548 0.000 1.117 246 L CA 0.831 55.380 54.840 -0.485 0.000 0.782 246 L CB -0.684 41.132 42.059 -0.404 0.000 0.914 246 L HN 0.150 nan 8.230 nan 0.000 0.441 247 R N 0.194 120.232 120.500 -0.770 0.000 2.139 247 R HA -0.161 4.102 4.340 -0.130 0.000 0.243 247 R C 0.629 176.508 176.300 -0.701 0.000 1.145 247 R CA 1.213 56.557 56.100 -1.261 0.000 0.976 247 R CB -0.244 29.640 30.300 -0.693 0.000 0.866 247 R HN 0.416 nan 8.270 nan 0.000 0.449 248 D N -0.343 119.866 120.400 -0.318 0.000 2.395 248 D HA 0.063 4.625 4.640 -0.130 0.000 0.226 248 D C -0.035 176.211 176.300 -0.091 0.000 1.146 248 D CA 0.013 53.924 54.000 -0.148 0.000 0.830 248 D CB -0.077 40.678 40.800 -0.075 0.000 0.958 248 D HN 0.086 nan 8.370 nan 0.000 0.501 249 C N 0.559 119.813 119.300 -0.077 0.000 2.676 249 C HA 0.120 4.502 4.460 -0.130 0.000 0.416 249 C C 1.969 176.961 174.990 0.003 0.000 1.299 249 C CA -0.217 58.800 59.018 -0.002 0.000 2.048 249 C CB 0.503 28.288 27.740 0.075 0.000 2.713 249 C HN 0.253 nan 8.230 nan 0.000 0.624 250 R N 1.108 121.589 120.500 -0.031 0.000 2.223 250 R HA 0.188 4.450 4.340 -0.130 0.000 0.198 250 R C 1.227 177.546 176.300 0.033 0.000 0.984 250 R CA 0.543 56.636 56.100 -0.010 0.000 1.018 250 R CB -0.210 30.064 30.300 -0.044 0.000 0.945 250 R HN 0.884 nan 8.270 nan 0.000 0.479 251 G N -0.850 107.981 108.800 0.051 0.000 2.537 251 G HA2 0.306 4.188 3.960 -0.130 0.000 0.297 251 G HA3 0.306 4.188 3.960 -0.130 0.000 0.297 251 G C -0.530 174.396 174.900 0.043 0.000 1.310 251 G CA -0.578 44.549 45.100 0.046 0.000 1.027 251 G HN 0.108 nan 8.290 nan 0.000 0.505 252 S N -1.651 114.023 115.700 -0.043 0.000 2.579 252 S HA 0.368 4.760 4.470 -0.130 0.000 0.275 252 S C -0.092 174.582 174.600 0.124 0.000 1.345 252 S CA -0.272 57.860 58.200 -0.113 0.000 1.031 252 S CB 1.350 64.212 63.200 -0.563 0.000 0.892 252 S HN 0.451 nan 8.310 nan 0.000 0.529 253 V N 2.544 122.534 119.914 0.126 0.000 2.531 253 V HA 0.480 4.522 4.120 -0.130 0.000 0.301 253 V C -0.249 175.924 176.094 0.132 0.000 1.034 253 V CA -0.661 61.754 62.300 0.193 0.000 0.865 253 V CB 2.066 34.039 31.823 0.250 0.000 0.995 253 V HN 0.933 nan 8.190 nan 0.000 0.424 254 T N 6.154 120.788 114.554 0.133 0.000 2.812 254 T HA 0.624 4.896 4.350 -0.130 0.000 0.282 254 T C -0.527 174.140 174.700 -0.055 0.000 0.990 254 T CA -0.383 61.742 62.100 0.042 0.000 0.960 254 T CB 1.057 69.957 68.868 0.053 0.000 0.948 254 T HN 0.376 nan 8.240 nan 0.000 0.438 255 L N 4.206 125.395 121.223 -0.057 0.000 2.280 255 L HA 0.523 4.785 4.340 -0.130 0.000 0.287 255 L C -0.482 176.337 176.870 -0.086 0.000 1.023 255 L CA -0.814 53.971 54.840 -0.092 0.000 0.819 255 L CB 1.003 43.042 42.059 -0.032 0.000 1.212 255 L HN 0.419 nan 8.230 nan 0.000 0.420 256 L N 5.792 126.943 121.223 -0.120 0.000 2.264 256 L HA 0.542 4.804 4.340 -0.130 0.000 0.287 256 L C -0.468 176.349 176.870 -0.087 0.000 1.039 256 L CA -0.192 54.592 54.840 -0.093 0.000 0.829 256 L CB 1.103 43.100 42.059 -0.104 0.000 1.211 256 L HN 0.493 nan 8.230 nan 0.000 0.427 257 L N 2.371 123.563 121.223 -0.051 0.000 2.341 257 L HA 0.501 4.763 4.340 -0.130 0.000 0.267 257 L C -0.233 176.624 176.870 -0.022 0.000 1.009 257 L CA -1.001 53.818 54.840 -0.034 0.000 0.819 257 L CB 2.205 44.258 42.059 -0.010 0.000 1.323 257 L HN 0.527 nan 8.230 nan 0.000 0.425 258 D N 1.358 121.747 120.400 -0.017 0.000 2.433 258 D HA 0.210 4.772 4.640 -0.130 0.000 0.255 258 D C -2.252 174.047 176.300 -0.002 0.000 1.226 258 D CA -1.845 52.149 54.000 -0.010 0.000 1.015 258 D CB 0.705 41.498 40.800 -0.011 0.000 1.091 258 D HN 0.126 nan 8.370 nan 0.000 0.527 259 P HA 0.086 nan 4.420 nan 0.000 0.222 259 P C 1.422 178.727 177.300 0.009 0.000 1.153 259 P CA 1.711 64.814 63.100 0.005 0.000 0.798 259 P CB 0.011 31.714 31.700 0.004 0.000 0.796 260 G N 0.362 109.169 108.800 0.011 0.000 2.421 260 G HA2 -0.233 3.649 3.960 -0.130 0.000 0.216 260 G HA3 -0.233 3.649 3.960 -0.130 0.000 0.216 260 G C 1.590 176.503 174.900 0.021 0.000 1.171 260 G CA 0.911 46.022 45.100 0.017 0.000 0.775 260 G HN 0.295 nan 8.290 nan 0.000 0.543 261 A N 0.503 123.333 122.820 0.017 0.000 1.970 261 A HA 0.305 4.547 4.320 -0.130 0.000 0.216 261 A C 2.522 180.118 177.584 0.021 0.000 1.170 261 A CA 1.680 53.728 52.037 0.019 0.000 0.645 261 A CB -0.571 18.442 19.000 0.022 0.000 0.816 261 A HN 0.511 nan 8.150 nan 0.000 0.447 262 G N -0.538 108.272 108.800 0.017 0.000 2.920 262 G HA2 0.085 3.968 3.960 -0.130 0.000 0.208 262 G HA3 0.085 3.968 3.960 -0.130 0.000 0.208 262 G C 0.444 175.353 174.900 0.015 0.000 1.159 262 G CA 0.152 45.261 45.100 0.015 0.000 0.784 262 G HN 0.613 nan 8.290 nan 0.000 0.535 263 E N 0.423 120.634 120.200 0.018 0.000 2.498 263 E HA 0.318 4.590 4.350 -0.130 0.000 0.252 263 E C 1.405 178.018 176.600 0.021 0.000 1.025 263 E CA 0.615 57.027 56.400 0.019 0.000 0.938 263 E CB -0.234 29.480 29.700 0.024 0.000 0.947 263 E HN 0.259 nan 8.360 nan 0.000 0.478 264 G N 2.638 111.448 108.800 0.016 0.000 2.195 264 G HA2 -0.279 3.603 3.960 -0.130 0.000 0.224 264 G HA3 -0.279 3.603 3.960 -0.130 0.000 0.224 264 G C 0.789 175.697 174.900 0.014 0.000 0.990 264 G CA 0.131 45.241 45.100 0.016 0.000 0.639 264 G HN 0.486 nan 8.290 nan 0.000 0.514 265 V N 0.262 120.183 119.914 0.012 0.000 2.407 265 V HA 0.081 4.123 4.120 -0.130 0.000 0.245 265 V C 1.826 177.923 176.094 0.004 0.000 1.041 265 V CA 1.656 63.961 62.300 0.009 0.000 1.040 265 V CB -0.102 31.727 31.823 0.010 0.000 0.671 265 V HN 0.599 nan 8.190 nan 0.000 0.455 266 C N 0.023 119.324 119.300 0.002 0.000 2.358 266 C HA 0.796 5.179 4.460 -0.130 0.000 0.354 266 C C 1.009 175.999 174.990 0.000 0.000 1.183 266 C CA -0.946 58.071 59.018 -0.001 0.000 2.150 266 C CB 0.871 28.609 27.740 -0.003 0.000 2.361 266 C HN 0.560 nan 8.230 nan 0.000 0.535 267 A N 0.000 122.819 122.820 -0.002 0.000 2.254 267 A HA 0.000 4.242 4.320 -0.130 0.000 0.244 267 A CA 0.000 52.037 52.037 -0.001 0.000 0.836 267 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 267 A HN 0.000 nan 8.150 nan 0.000 0.486