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 3khj_1_H DATA FIRST_RESID 3 DATA SEQUENCE TKNIGKGLTF EDILLVPNYS EVLPREVSLE TKLTKNVSLK IPLISSAMDT DATA SEQUENCE VTEHLMAVGM ARLGGIGIIH KNMDMESQVN EVLKVKNSGG XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXLRVGAAIG VNEIERAKLL DATA SEQUENCE VEAGVDVIVL DSAHGHSLNI IRTLKEIKSK MNIDVIVGNV VTEEATKELI DATA SEQUENCE ENGADGIKVG IGPGSICTTR IVAGVGVPQI TAIEKCSSVA SKFGIPIIAD DATA SEQUENCE GGIRYSGDIG KALAVGASSV MIGSILAGTE ESPGEKELIG DTVYKYYRGM DATA SEQUENCE GSVGAMKSGS GDRYFQEXXX XXXMVPEGIE GRVKYKGEME GVVYQLVGGL DATA SEQUENCE RSCMGYLGSA SIEELWKKSS YVEITT 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.701 174.700 0.002 0.000 1.109 3 T CA 0.000 62.101 62.100 0.001 0.000 1.349 3 T CB 0.000 68.869 68.868 0.001 0.000 0.612 4 K N 0.679 121.080 120.400 0.001 0.000 2.426 4 K HA 0.221 4.543 4.320 0.004 0.000 0.193 4 K C 0.638 177.239 176.600 0.002 0.000 1.028 4 K CA -0.103 56.185 56.287 0.002 0.000 1.047 4 K CB 0.113 32.613 32.500 0.001 0.000 0.821 4 K HN 0.392 nan 8.250 nan 0.000 0.513 5 N N 1.597 120.298 118.700 0.001 0.000 2.420 5 N HA -0.035 4.707 4.740 0.004 0.000 0.262 5 N C 0.348 175.859 175.510 0.002 0.000 1.144 5 N CA 0.159 53.209 53.050 0.001 0.000 0.952 5 N CB 0.962 39.450 38.487 0.001 0.000 1.081 5 N HN 0.110 nan 8.380 nan 0.000 0.480 6 I N 2.455 123.026 120.570 0.002 0.000 3.427 6 I HA 0.298 4.470 4.170 0.004 0.000 0.288 6 I C 0.947 177.065 176.117 0.001 0.000 1.249 6 I CA 0.487 61.788 61.300 0.002 0.000 1.421 6 I CB -0.238 37.763 38.000 0.003 0.000 1.086 6 I HN 0.735 nan 8.210 nan 0.000 0.448 7 G N -0.763 108.038 108.800 0.002 0.000 2.369 7 G HA2 0.385 4.347 3.960 0.004 0.000 0.293 7 G HA3 0.385 4.347 3.960 0.004 0.000 0.293 7 G C -1.160 173.742 174.900 0.003 0.000 1.301 7 G CA -0.386 44.715 45.100 0.003 0.000 0.913 7 G HN 0.137 nan 8.290 nan 0.000 0.540 8 K N -0.208 120.195 120.400 0.006 0.000 2.264 8 K HA 0.792 5.115 4.320 0.004 0.000 0.277 8 K C 0.617 177.220 176.600 0.004 0.000 1.067 8 K CA 0.221 56.511 56.287 0.006 0.000 0.900 8 K CB 1.057 33.564 32.500 0.012 0.000 1.124 8 K HN 2.084 nan 8.250 nan 0.000 0.469 9 G N 1.426 110.222 108.800 -0.007 0.000 2.403 9 G HA2 0.546 4.509 3.960 0.004 0.000 0.259 9 G HA3 0.546 4.509 3.960 0.004 0.000 0.259 9 G C -0.326 174.556 174.900 -0.030 0.000 1.244 9 G CA -0.450 44.638 45.100 -0.021 0.000 0.849 9 G HN 0.617 nan 8.290 nan 0.000 0.532 10 L N 1.343 122.535 121.223 -0.052 0.000 2.341 10 L HA 0.487 4.830 4.340 0.004 0.000 0.278 10 L C 0.635 177.411 176.870 -0.156 0.000 1.005 10 L CA -0.735 54.060 54.840 -0.076 0.000 0.818 10 L CB 2.334 44.359 42.059 -0.057 0.000 1.259 10 L HN 0.577 nan 8.230 nan 0.000 0.418 11 T N 0.257 114.721 114.554 -0.149 0.000 2.910 11 T HA 0.401 4.754 4.350 0.004 0.000 0.279 11 T C 1.168 175.742 174.700 -0.209 0.000 0.989 11 T CA -0.190 61.769 62.100 -0.235 0.000 0.968 11 T CB 0.587 69.383 68.868 -0.120 0.000 1.135 11 T HN 0.348 nan 8.240 nan 0.000 0.562 12 F N 0.231 120.153 119.950 -0.047 0.000 2.120 12 F HA -0.070 4.459 4.527 0.004 0.000 0.300 12 F C 2.589 178.369 175.800 -0.032 0.000 1.095 12 F CA 1.493 59.466 58.000 -0.046 0.000 1.249 12 F CB -0.157 38.837 39.000 -0.011 0.000 0.995 12 F HN 0.578 nan 8.300 nan 0.000 0.480 13 E N 0.197 120.505 120.200 0.179 0.000 2.204 13 E HA -0.168 4.184 4.350 0.004 0.000 0.194 13 E C 1.518 178.152 176.600 0.056 0.000 0.989 13 E CA 1.130 57.597 56.400 0.113 0.000 0.824 13 E CB -0.181 29.579 29.700 0.101 0.000 0.756 13 E HN 0.275 nan 8.360 nan 0.000 0.477 14 D N -0.221 120.194 120.400 0.024 0.000 2.277 14 D HA 0.009 4.652 4.640 0.004 0.000 0.208 14 D C 0.951 177.259 176.300 0.013 0.000 0.962 14 D CA 0.576 54.582 54.000 0.010 0.000 0.865 14 D CB 0.093 40.887 40.800 -0.010 0.000 0.939 14 D HN 0.358 nan 8.370 nan 0.000 0.510 15 I N -2.554 118.008 120.570 -0.015 0.000 2.957 15 I HA 0.530 4.703 4.170 0.004 0.000 0.310 15 I C -1.219 174.908 176.117 0.017 0.000 1.063 15 I CA -1.025 60.264 61.300 -0.019 0.000 1.033 15 I CB 2.289 40.115 38.000 -0.290 0.000 1.230 15 I HN -0.347 nan 8.210 nan 0.000 0.447 16 L N 4.433 125.697 121.223 0.069 0.000 2.464 16 L HA 0.481 4.823 4.340 0.004 0.000 0.266 16 L C -0.899 176.033 176.870 0.103 0.000 0.965 16 L CA -0.634 54.239 54.840 0.054 0.000 0.833 16 L CB 2.232 44.307 42.059 0.026 0.000 1.296 16 L HN 0.588 nan 8.230 nan 0.000 0.405 17 L N 3.446 124.713 121.223 0.073 0.000 2.410 17 L HA 0.270 4.612 4.340 0.004 0.000 0.273 17 L C -0.165 176.740 176.870 0.059 0.000 1.152 17 L CA -0.474 54.428 54.840 0.103 0.000 0.855 17 L CB 1.035 43.144 42.059 0.083 0.000 1.129 17 L HN 0.265 nan 8.230 nan 0.000 0.463 18 V N 4.678 124.641 119.914 0.082 0.000 2.461 18 V HA 0.207 4.329 4.120 0.004 0.000 0.275 18 V C -1.947 174.188 176.094 0.067 0.000 1.047 18 V CA -1.668 60.666 62.300 0.056 0.000 0.955 18 V CB 0.988 32.843 31.823 0.054 0.000 0.988 18 V HN 0.627 nan 8.190 nan 0.000 0.471 19 P HA 0.131 nan 4.420 nan 0.000 0.264 19 P C -0.466 176.901 177.300 0.111 0.000 1.193 19 P CA 0.165 63.338 63.100 0.121 0.000 0.763 19 P CB 0.389 32.180 31.700 0.152 0.000 0.810 20 N N 1.419 120.187 118.700 0.113 0.000 2.491 20 N HA 0.171 4.913 4.740 0.004 0.000 0.279 20 N C -0.560 175.029 175.510 0.132 0.000 1.236 20 N CA -0.516 52.602 53.050 0.115 0.000 0.982 20 N CB 0.098 38.645 38.487 0.101 0.000 1.194 20 N HN 0.349 nan 8.380 nan 0.000 0.582 21 Y N 0.449 120.768 120.300 0.032 0.000 2.526 21 Y HA 0.098 4.650 4.550 0.004 0.000 0.330 21 Y C 0.222 176.130 175.900 0.013 0.000 1.156 21 Y CA 0.328 58.440 58.100 0.020 0.000 1.419 21 Y CB 0.301 38.769 38.460 0.014 0.000 1.250 21 Y HN 0.240 nan 8.280 nan 0.000 0.540 22 S N 3.866 119.162 115.700 -0.674 0.000 2.500 22 S HA 0.608 5.081 4.470 0.004 0.000 0.301 22 S C 0.317 174.527 174.600 -0.651 0.000 1.092 22 S CA 0.170 58.066 58.200 -0.506 0.000 1.030 22 S CB 1.325 64.363 63.200 -0.270 0.000 1.031 22 S HN 0.891 nan 8.310 nan 0.000 0.483 23 E N 2.591 122.550 120.200 -0.402 0.000 2.421 23 E HA 0.353 4.705 4.350 0.004 0.000 0.209 23 E C 0.198 176.701 176.600 -0.162 0.000 0.871 23 E CA 0.466 56.708 56.400 -0.263 0.000 1.064 23 E CB 0.085 29.688 29.700 -0.161 0.000 1.075 23 E HN 0.600 nan 8.360 nan 0.000 0.513 24 V N 1.707 121.532 119.914 -0.149 0.000 2.465 24 V HA 0.511 4.633 4.120 0.004 0.000 0.279 24 V C 0.049 176.071 176.094 -0.120 0.000 1.045 24 V CA -0.756 61.477 62.300 -0.110 0.000 0.938 24 V CB 1.138 32.906 31.823 -0.091 0.000 0.986 24 V HN 0.389 nan 8.190 nan 0.000 0.467 25 L N 6.670 127.832 121.223 -0.102 0.000 2.375 25 L HA 0.381 4.723 4.340 0.004 0.000 0.271 25 L C -1.285 175.528 176.870 -0.095 0.000 1.107 25 L CA -1.265 53.512 54.840 -0.104 0.000 0.806 25 L CB 0.809 42.816 42.059 -0.086 0.000 1.146 25 L HN 0.373 nan 8.230 nan 0.000 0.447 26 P HA -0.247 nan 4.420 nan 0.000 0.218 26 P C 1.581 178.834 177.300 -0.078 0.000 1.152 26 P CA 2.055 65.100 63.100 -0.092 0.000 0.857 26 P CB 0.110 31.751 31.700 -0.098 0.000 0.787 27 R N 0.256 120.715 120.500 -0.070 0.000 2.115 27 R HA -0.081 4.262 4.340 0.004 0.000 0.230 27 R C 1.834 178.103 176.300 -0.051 0.000 1.111 27 R CA 1.550 57.616 56.100 -0.056 0.000 0.976 27 R CB -1.848 28.425 30.300 -0.044 0.000 0.870 27 R HN 0.284 nan 8.270 nan 0.000 0.445 28 E N -0.157 120.010 120.200 -0.054 0.000 2.437 28 E HA 0.187 4.540 4.350 0.004 0.000 0.189 28 E C -0.590 175.978 176.600 -0.053 0.000 1.054 28 E CA -0.099 56.271 56.400 -0.049 0.000 0.874 28 E CB 0.700 30.371 29.700 -0.049 0.000 1.011 28 E HN 0.323 nan 8.360 nan 0.000 0.474 29 V N 1.190 121.068 119.914 -0.059 0.000 2.461 29 V HA 0.131 4.254 4.120 0.004 0.000 0.275 29 V C 0.330 176.389 176.094 -0.059 0.000 1.047 29 V CA -0.491 61.771 62.300 -0.062 0.000 0.955 29 V CB 1.526 33.310 31.823 -0.066 0.000 0.988 29 V HN 0.070 nan 8.190 nan 0.000 0.471 30 S N 4.968 120.632 115.700 -0.060 0.000 2.489 30 S HA 0.470 4.943 4.470 0.004 0.000 0.277 30 S C 0.369 174.927 174.600 -0.069 0.000 1.230 30 S CA -0.617 57.547 58.200 -0.059 0.000 1.053 30 S CB 0.400 63.566 63.200 -0.056 0.000 0.955 30 S HN 0.618 nan 8.310 nan 0.000 0.488 31 L N 3.166 124.353 121.223 -0.061 0.000 2.818 31 L HA 0.349 4.691 4.340 0.004 0.000 0.243 31 L C 1.293 178.128 176.870 -0.058 0.000 1.185 31 L CA -0.276 54.526 54.840 -0.063 0.000 0.988 31 L CB -0.734 41.293 42.059 -0.053 0.000 1.292 31 L HN 0.795 nan 8.230 nan 0.000 0.519 32 E N 0.931 121.098 120.200 -0.056 0.000 2.502 32 E HA 0.315 4.667 4.350 0.004 0.000 0.261 32 E C -0.008 176.559 176.600 -0.055 0.000 0.974 32 E CA 0.506 56.879 56.400 -0.046 0.000 0.936 32 E CB 0.111 29.786 29.700 -0.041 0.000 0.926 32 E HN 0.208 nan 8.360 nan 0.000 0.459 33 T N 3.031 117.568 114.554 -0.030 0.000 2.909 33 T HA 0.521 4.874 4.350 0.004 0.000 0.299 33 T C -0.694 174.014 174.700 0.013 0.000 1.073 33 T CA -0.917 61.173 62.100 -0.016 0.000 0.999 33 T CB 1.336 70.204 68.868 -0.001 0.000 1.098 33 T HN 0.378 nan 8.240 nan 0.000 0.477 34 K N 2.642 123.067 120.400 0.041 0.000 2.281 34 K HA 0.306 4.629 4.320 0.004 0.000 0.272 34 K C 0.550 177.193 176.600 0.073 0.000 1.048 34 K CA -0.488 55.837 56.287 0.063 0.000 0.898 34 K CB 1.941 34.498 32.500 0.094 0.000 1.128 34 K HN 0.361 nan 8.250 nan 0.000 0.460 35 L N 3.072 124.328 121.223 0.054 0.000 2.034 35 L HA -0.043 4.299 4.340 0.004 0.000 0.203 35 L C 0.897 177.799 176.870 0.052 0.000 1.074 35 L CA 1.798 56.669 54.840 0.051 0.000 0.748 35 L CB -0.094 41.988 42.059 0.038 0.000 0.905 35 L HN 0.765 nan 8.230 nan 0.000 0.439 36 T N -5.325 109.256 114.554 0.045 0.000 2.858 36 T HA 0.498 4.851 4.350 0.004 0.000 0.285 36 T C 0.931 175.658 174.700 0.045 0.000 1.052 36 T CA -0.181 61.944 62.100 0.040 0.000 1.009 36 T CB 1.111 69.996 68.868 0.028 0.000 1.241 36 T HN 0.072 nan 8.240 nan 0.000 0.542 37 K N 0.285 120.710 120.400 0.041 0.000 2.360 37 K HA -0.042 4.281 4.320 0.004 0.000 0.201 37 K C 1.446 178.069 176.600 0.039 0.000 1.046 37 K CA 1.702 58.016 56.287 0.045 0.000 0.940 37 K CB -1.007 31.517 32.500 0.039 0.000 0.748 37 K HN 0.666 nan 8.250 nan 0.000 0.465 38 N N -1.277 117.441 118.700 0.031 0.000 2.360 38 N HA 0.109 4.852 4.740 0.004 0.000 0.211 38 N C -0.585 174.940 175.510 0.024 0.000 1.147 38 N CA 0.164 53.229 53.050 0.026 0.000 0.866 38 N CB 1.134 39.633 38.487 0.020 0.000 1.206 38 N HN 0.166 nan 8.380 nan 0.000 0.478 39 V N 2.467 122.396 119.914 0.025 0.000 2.370 39 V HA 0.353 4.476 4.120 0.004 0.000 0.279 39 V C 0.510 176.620 176.094 0.026 0.000 1.029 39 V CA -0.657 61.656 62.300 0.023 0.000 0.870 39 V CB 1.340 33.175 31.823 0.021 0.000 0.984 39 V HN 0.227 nan 8.190 nan 0.000 0.451 40 S N 5.736 121.449 115.700 0.022 0.000 2.738 40 S HA 0.883 5.356 4.470 0.004 0.000 0.284 40 S C -0.821 173.789 174.600 0.016 0.000 1.146 40 S CA -0.657 57.555 58.200 0.020 0.000 0.997 40 S CB 1.867 65.075 63.200 0.014 0.000 1.081 40 S HN 0.483 nan 8.310 nan 0.000 0.553 41 L N -0.134 121.096 121.223 0.012 0.000 2.518 41 L HA 0.535 4.878 4.340 0.004 0.000 0.257 41 L C 0.300 177.171 176.870 0.000 0.000 0.980 41 L CA -0.352 54.493 54.840 0.009 0.000 0.837 41 L CB 1.993 44.062 42.059 0.015 0.000 1.410 41 L HN 0.726 nan 8.230 nan 0.000 0.410 42 K N 2.232 122.631 120.400 -0.001 0.000 2.166 42 K HA 0.310 4.632 4.320 0.004 0.000 0.201 42 K C 0.118 176.710 176.600 -0.013 0.000 1.052 42 K CA 1.101 57.384 56.287 -0.007 0.000 0.969 42 K CB 0.159 32.657 32.500 -0.004 0.000 0.761 42 K HN 0.659 nan 8.250 nan 0.000 0.459 43 I N -1.501 119.064 120.570 -0.009 0.000 2.582 43 I HA 0.328 4.500 4.170 0.004 0.000 0.292 43 I C -2.521 173.593 176.117 -0.005 0.000 1.066 43 I CA -2.562 58.730 61.300 -0.013 0.000 1.053 43 I CB 2.726 40.717 38.000 -0.015 0.000 1.241 43 I HN -0.256 nan 8.210 nan 0.000 0.421 44 P HA 0.206 nan 4.420 nan 0.000 0.254 44 P C -0.601 176.708 177.300 0.014 0.000 1.631 44 P CA 0.216 63.322 63.100 0.010 0.000 0.861 44 P CB -0.178 31.528 31.700 0.010 0.000 1.663 45 L N 0.688 121.916 121.223 0.008 0.000 2.296 45 L HA 0.511 4.853 4.340 0.004 0.000 0.286 45 L C 0.412 177.291 176.870 0.015 0.000 1.023 45 L CA -0.879 53.965 54.840 0.007 0.000 0.812 45 L CB 1.593 43.650 42.059 -0.004 0.000 1.223 45 L HN -0.142 nan 8.230 nan 0.000 0.421 46 I N 1.450 122.033 120.570 0.021 0.000 2.474 46 I HA 0.299 4.471 4.170 0.004 0.000 0.294 46 I C 0.194 176.327 176.117 0.028 0.000 1.005 46 I CA -0.436 60.880 61.300 0.027 0.000 1.113 46 I CB 2.169 40.190 38.000 0.036 0.000 1.289 46 I HN 0.484 nan 8.210 nan 0.000 0.436 47 S N 3.138 118.857 115.700 0.032 0.000 2.545 47 S HA 0.305 4.777 4.470 0.004 0.000 0.275 47 S C 0.092 174.725 174.600 0.054 0.000 1.299 47 S CA -0.364 57.859 58.200 0.038 0.000 1.048 47 S CB 0.647 63.870 63.200 0.039 0.000 0.938 47 S HN 0.603 nan 8.310 nan 0.000 0.496 48 S N 3.125 118.864 115.700 0.064 0.000 2.572 48 S HA 0.326 4.799 4.470 0.004 0.000 0.279 48 S C 0.398 175.055 174.600 0.095 0.000 1.341 48 S CA -0.304 57.944 58.200 0.080 0.000 1.043 48 S CB 0.794 64.053 63.200 0.098 0.000 0.887 48 S HN 0.901 nan 8.310 nan 0.000 0.516 49 A N 4.207 127.083 122.820 0.094 0.000 3.037 49 A HA 0.478 4.801 4.320 0.004 0.000 0.272 49 A C -0.075 177.591 177.584 0.137 0.000 1.723 49 A CA -0.103 52.006 52.037 0.121 0.000 1.413 49 A CB -0.824 18.236 19.000 0.099 0.000 1.112 49 A HN 0.754 nan 8.150 nan 0.000 0.606 50 M N 0.375 120.050 119.600 0.125 0.000 2.446 50 M HA 0.235 4.717 4.480 0.004 0.000 0.294 50 M C 0.245 176.467 176.300 -0.130 0.000 1.158 50 M CA -0.618 54.698 55.300 0.027 0.000 0.899 50 M CB 2.327 34.947 32.600 0.035 0.000 1.687 50 M HN 0.564 nan 8.290 nan 0.000 0.455 51 D N -1.206 118.913 120.400 -0.468 0.000 2.378 51 D HA -0.126 4.517 4.640 0.004 0.000 0.222 51 D C 1.274 177.425 176.300 -0.248 0.000 0.980 51 D CA 1.091 54.585 54.000 -0.843 0.000 0.907 51 D CB -0.016 40.331 40.800 -0.755 0.000 0.899 51 D HN 0.626 nan 8.370 nan 0.000 0.527 52 T N -1.781 112.731 114.554 -0.070 0.000 3.054 52 T HA 0.198 4.551 4.350 0.004 0.000 0.255 52 T C 1.041 175.827 174.700 0.144 0.000 1.035 52 T CA 0.227 62.376 62.100 0.082 0.000 0.941 52 T CB 0.243 69.203 68.868 0.153 0.000 1.026 52 T HN 0.087 nan 8.240 nan 0.000 0.533 53 V N 0.304 120.286 119.914 0.113 0.000 3.305 53 V HA 0.414 4.536 4.120 0.004 0.000 0.247 53 V C -0.252 175.894 176.094 0.087 0.000 1.426 53 V CA 0.621 62.990 62.300 0.114 0.000 1.162 53 V CB 1.327 33.240 31.823 0.150 0.000 0.961 53 V HN 0.476 nan 8.190 nan 0.000 0.449 54 T N 0.616 115.237 114.554 0.112 0.000 2.937 54 T HA 0.590 4.942 4.350 0.004 0.000 0.297 54 T C -0.372 174.446 174.700 0.197 0.000 0.991 54 T CA -0.382 61.794 62.100 0.126 0.000 0.990 54 T CB 2.651 71.591 68.868 0.120 0.000 0.991 54 T HN 0.371 nan 8.240 nan 0.000 0.440 55 E N 0.908 121.187 120.200 0.131 0.000 4.156 55 E HA 0.189 4.541 4.350 0.004 0.000 0.223 55 E C 1.019 177.693 176.600 0.124 0.000 1.107 55 E CA -0.508 55.981 56.400 0.148 0.000 0.903 55 E CB 0.474 30.270 29.700 0.161 0.000 2.687 55 E HN 0.782 nan 8.360 nan 0.000 0.517 56 H N 0.262 119.365 119.070 0.056 0.000 2.615 56 H HA 0.186 4.745 4.556 0.004 0.000 0.275 56 H C 1.976 177.327 175.328 0.037 0.000 0.981 56 H CA 0.252 56.322 56.048 0.038 0.000 1.252 56 H CB 0.207 29.985 29.762 0.027 0.000 1.447 56 H HN 0.134 nan 8.280 nan 0.000 0.498 57 L N 0.673 121.600 121.223 -0.493 0.000 2.141 57 L HA -0.095 4.247 4.340 0.004 0.000 0.209 57 L C 2.817 179.635 176.870 -0.088 0.000 1.094 57 L CA 1.366 56.042 54.840 -0.272 0.000 0.763 57 L CB -0.348 41.543 42.059 -0.280 0.000 0.908 57 L HN 0.244 nan 8.230 nan 0.000 0.437 58 M N -0.975 118.593 119.600 -0.054 0.000 2.193 58 M HA 0.037 4.519 4.480 0.004 0.000 0.265 58 M C 2.212 178.521 176.300 0.015 0.000 1.071 58 M CA 1.754 57.050 55.300 -0.006 0.000 1.140 58 M CB -0.393 32.216 32.600 0.015 0.000 1.369 58 M HN 0.115 nan 8.290 nan 0.000 0.423 59 A N -0.871 121.968 122.820 0.032 0.000 1.969 59 A HA -0.050 4.272 4.320 0.004 0.000 0.218 59 A C 2.126 179.735 177.584 0.042 0.000 1.169 59 A CA 1.786 53.850 52.037 0.045 0.000 0.635 59 A CB -1.106 17.931 19.000 0.063 0.000 0.810 59 A HN 0.370 nan 8.150 nan 0.000 0.445 60 V N -0.297 119.644 119.914 0.045 0.000 2.283 60 V HA -0.127 3.995 4.120 0.004 0.000 0.243 60 V C 2.844 178.955 176.094 0.028 0.000 1.039 60 V CA 1.923 64.249 62.300 0.044 0.000 1.016 60 V CB -1.365 30.494 31.823 0.060 0.000 0.650 60 V HN 0.579 nan 8.190 nan 0.000 0.449 61 G N -0.607 108.204 108.800 0.018 0.000 2.442 61 G HA2 -0.246 3.717 3.960 0.004 0.000 0.219 61 G HA3 -0.246 3.717 3.960 0.004 0.000 0.219 61 G C 1.549 176.457 174.900 0.014 0.000 1.141 61 G CA 0.931 46.039 45.100 0.012 0.000 0.763 61 G HN 0.310 nan 8.290 nan 0.000 0.554 62 M N 0.914 120.524 119.600 0.016 0.000 2.132 62 M HA 0.054 4.536 4.480 0.004 0.000 0.263 62 M C 3.018 179.329 176.300 0.018 0.000 1.065 62 M CA 1.362 56.672 55.300 0.016 0.000 1.122 62 M CB -0.926 31.685 32.600 0.019 0.000 1.365 62 M HN 0.329 nan 8.290 nan 0.000 0.411 63 A N 1.051 123.883 122.820 0.021 0.000 1.930 63 A HA -0.164 4.158 4.320 0.004 0.000 0.217 63 A C 1.973 179.567 177.584 0.018 0.000 1.175 63 A CA 1.554 53.603 52.037 0.020 0.000 0.627 63 A CB -0.508 18.506 19.000 0.023 0.000 0.815 63 A HN 0.562 nan 8.150 nan 0.000 0.443 64 R N -0.173 120.338 120.500 0.018 0.000 2.323 64 R HA 0.293 4.635 4.340 0.004 0.000 0.198 64 R C 0.867 177.177 176.300 0.017 0.000 0.988 64 R CA 0.900 57.010 56.100 0.017 0.000 1.041 64 R CB -0.772 29.538 30.300 0.017 0.000 0.926 64 R HN 0.437 nan 8.270 nan 0.000 0.476 65 L N -0.966 120.267 121.223 0.017 0.000 2.701 65 L HA 0.458 4.800 4.340 0.004 0.000 0.238 65 L C 0.921 177.799 176.870 0.013 0.000 1.106 65 L CA 0.436 55.286 54.840 0.018 0.000 0.898 65 L CB 0.691 42.763 42.059 0.021 0.000 1.188 65 L HN 0.577 nan 8.230 nan 0.000 0.508 66 G N -0.631 108.176 108.800 0.011 0.000 2.229 66 G HA2 -0.173 3.789 3.960 0.004 0.000 0.189 66 G HA3 -0.173 3.789 3.960 0.004 0.000 0.189 66 G C 0.474 175.378 174.900 0.008 0.000 1.000 66 G CA -0.303 44.802 45.100 0.008 0.000 0.663 66 G HN 0.433 nan 8.290 nan 0.000 0.493 67 G N -0.675 108.131 108.800 0.011 0.000 2.736 67 G HA2 0.755 4.717 3.960 0.004 0.000 0.229 67 G HA3 0.755 4.717 3.960 0.004 0.000 0.229 67 G C -0.535 174.375 174.900 0.017 0.000 1.380 67 G CA -0.261 44.846 45.100 0.013 0.000 1.040 67 G HN 1.027 nan 8.290 nan 0.000 0.568 68 I N -1.162 119.421 120.570 0.021 0.000 2.802 68 I HA 0.652 4.824 4.170 0.004 0.000 0.298 68 I C -0.118 176.016 176.117 0.029 0.000 1.176 68 I CA -0.852 60.463 61.300 0.025 0.000 1.025 68 I CB 2.216 40.231 38.000 0.025 0.000 1.243 68 I HN 0.693 nan 8.210 nan 0.000 0.424 69 G N 7.181 116.000 108.800 0.033 0.000 2.416 69 G HA2 0.631 4.593 3.960 0.004 0.000 0.329 69 G HA3 0.631 4.593 3.960 0.004 0.000 0.329 69 G C -1.080 173.846 174.900 0.044 0.000 1.173 69 G CA -0.444 44.680 45.100 0.040 0.000 0.929 69 G HN 0.358 nan 8.290 nan 0.000 0.475 70 I N 2.511 123.113 120.570 0.052 0.000 2.355 70 I HA 0.302 4.474 4.170 0.004 0.000 0.288 70 I C -0.217 175.941 176.117 0.068 0.000 0.999 70 I CA -1.023 60.308 61.300 0.052 0.000 1.163 70 I CB 1.284 39.315 38.000 0.052 0.000 1.316 70 I HN 0.232 nan 8.210 nan 0.000 0.454 71 I N 6.358 126.955 120.570 0.044 0.000 2.556 71 I HA 0.029 4.202 4.170 0.004 0.000 0.284 71 I C 0.879 176.999 176.117 0.006 0.000 1.114 71 I CA 0.029 61.342 61.300 0.022 0.000 1.418 71 I CB 0.136 38.112 38.000 -0.040 0.000 1.394 71 I HN 0.581 nan 8.210 nan 0.000 0.552 72 H N 4.746 123.842 119.070 0.044 0.000 2.757 72 H HA 0.181 4.739 4.556 0.004 0.000 0.370 72 H C 0.633 175.982 175.328 0.035 0.000 1.172 72 H CA -0.585 55.486 56.048 0.039 0.000 1.426 72 H CB 0.432 30.219 29.762 0.043 0.000 1.438 72 H HN 0.621 nan 8.280 nan 0.000 0.612 73 K N 0.835 121.294 120.400 0.099 0.000 2.404 73 K HA -0.008 4.314 4.320 0.004 0.000 0.194 73 K C 0.287 176.953 176.600 0.110 0.000 1.023 73 K CA 0.048 56.361 56.287 0.043 0.000 1.094 73 K CB 0.139 32.667 32.500 0.046 0.000 0.841 73 K HN 0.413 nan 8.250 nan 0.000 0.523 74 N N 2.303 121.197 118.700 0.324 0.000 2.906 74 N HA 0.088 4.830 4.740 0.004 0.000 0.282 74 N C -0.897 174.767 175.510 0.257 0.000 1.293 74 N CA -0.035 53.190 53.050 0.290 0.000 1.059 74 N CB -0.297 38.334 38.487 0.239 0.000 1.388 74 N HN 0.476 nan 8.380 nan 0.000 0.533 75 M N -2.476 117.195 119.600 0.118 0.000 2.643 75 M HA 0.370 4.853 4.480 0.004 0.000 0.276 75 M C -1.267 175.056 176.300 0.038 0.000 1.200 75 M CA -1.245 54.102 55.300 0.078 0.000 0.863 75 M CB 1.097 33.726 32.600 0.049 0.000 1.711 75 M HN -0.108 nan 8.290 nan 0.000 0.492 76 D N 1.085 121.516 120.400 0.051 0.000 2.362 76 D HA 0.164 4.807 4.640 0.004 0.000 0.238 76 D C 0.826 177.133 176.300 0.012 0.000 1.212 76 D CA -0.204 53.822 54.000 0.044 0.000 0.902 76 D CB 0.663 41.508 40.800 0.075 0.000 1.180 76 D HN 0.780 nan 8.370 nan 0.000 0.445 77 M N 0.216 119.820 119.600 0.008 0.000 2.108 77 M HA -0.206 4.276 4.480 0.004 0.000 0.261 77 M C 1.894 178.180 176.300 -0.024 0.000 1.066 77 M CA 2.145 57.440 55.300 -0.009 0.000 1.107 77 M CB -0.664 31.933 32.600 -0.005 0.000 1.356 77 M HN 0.642 nan 8.290 nan 0.000 0.406 78 E N -0.219 119.961 120.200 -0.032 0.000 2.152 78 E HA -0.061 4.291 4.350 0.004 0.000 0.192 78 E C 1.775 178.344 176.600 -0.053 0.000 0.983 78 E CA 1.558 57.925 56.400 -0.055 0.000 0.818 78 E CB -0.536 29.108 29.700 -0.093 0.000 0.758 78 E HN 0.236 nan 8.360 nan 0.000 0.467 79 S N 0.460 116.138 115.700 -0.036 0.000 2.383 79 S HA -0.200 4.272 4.470 0.004 0.000 0.227 79 S C 1.974 176.552 174.600 -0.037 0.000 1.026 79 S CA 1.286 59.472 58.200 -0.024 0.000 0.981 79 S CB -0.237 62.970 63.200 0.012 0.000 0.818 79 S HN 0.366 nan 8.310 nan 0.000 0.472 80 Q N 0.623 120.392 119.800 -0.051 0.000 2.123 80 Q HA -0.065 4.277 4.340 0.004 0.000 0.199 80 Q C 2.034 178.004 176.000 -0.050 0.000 0.966 80 Q CA 1.098 56.858 55.803 -0.072 0.000 0.845 80 Q CB -0.041 28.646 28.738 -0.084 0.000 0.907 80 Q HN 0.366 nan 8.270 nan 0.000 0.439 81 V N 1.785 121.673 119.914 -0.042 0.000 2.307 81 V HA -0.248 3.874 4.120 0.004 0.000 0.245 81 V C 1.771 177.841 176.094 -0.040 0.000 1.045 81 V CA 1.809 64.087 62.300 -0.037 0.000 1.024 81 V CB -0.602 31.200 31.823 -0.036 0.000 0.651 81 V HN 0.428 nan 8.190 nan 0.000 0.449 82 N N -0.028 118.644 118.700 -0.047 0.000 2.364 82 N HA -0.164 4.578 4.740 0.004 0.000 0.183 82 N C 1.819 177.292 175.510 -0.062 0.000 1.022 82 N CA 1.043 54.060 53.050 -0.056 0.000 0.883 82 N CB -0.150 38.301 38.487 -0.060 0.000 0.965 82 N HN 0.543 nan 8.380 nan 0.000 0.438 83 E N 0.162 120.336 120.200 -0.043 0.000 2.170 83 E HA 0.052 4.405 4.350 0.004 0.000 0.191 83 E C 1.791 178.387 176.600 -0.007 0.000 0.981 83 E CA 0.172 56.560 56.400 -0.021 0.000 0.830 83 E CB 0.152 29.856 29.700 0.007 0.000 0.775 83 E HN -0.017 nan 8.360 nan 0.000 0.470 84 V N 0.496 120.400 119.914 -0.016 0.000 2.323 84 V HA -0.191 3.932 4.120 0.004 0.000 0.244 84 V C 2.217 178.303 176.094 -0.013 0.000 1.041 84 V CA 1.339 63.635 62.300 -0.007 0.000 1.025 84 V CB -0.383 31.433 31.823 -0.011 0.000 0.656 84 V HN 0.293 nan 8.190 nan 0.000 0.451 85 L N -0.265 120.941 121.223 -0.028 0.000 2.191 85 L HA -0.198 4.144 4.340 0.004 0.000 0.212 85 L C 2.496 179.340 176.870 -0.043 0.000 1.103 85 L CA 1.576 56.396 54.840 -0.033 0.000 0.769 85 L CB -0.547 41.488 42.059 -0.040 0.000 0.908 85 L HN 0.284 nan 8.230 nan 0.000 0.438 86 K N -0.277 120.082 120.400 -0.068 0.000 2.155 86 K HA -0.102 4.220 4.320 0.004 0.000 0.203 86 K C 1.944 178.519 176.600 -0.041 0.000 1.052 86 K CA 0.887 57.108 56.287 -0.109 0.000 0.948 86 K CB 0.185 32.523 32.500 -0.270 0.000 0.728 86 K HN 0.084 nan 8.250 nan 0.000 0.448 87 V N 1.039 120.957 119.914 0.006 0.000 2.346 87 V HA -0.168 3.954 4.120 0.004 0.000 0.244 87 V C 2.653 178.761 176.094 0.024 0.000 1.037 87 V CA 2.282 64.608 62.300 0.044 0.000 1.029 87 V CB -0.584 31.274 31.823 0.060 0.000 0.663 87 V HN 0.413 nan 8.190 nan 0.000 0.454 88 K N 0.299 120.705 120.400 0.010 0.000 2.147 88 K HA -0.098 4.224 4.320 0.004 0.000 0.205 88 K C 1.294 177.896 176.600 0.002 0.000 1.049 88 K CA 1.651 57.942 56.287 0.006 0.000 0.936 88 K CB -0.709 31.791 32.500 0.001 0.000 0.722 88 K HN 0.614 nan 8.250 nan 0.000 0.446 89 N N 0.716 119.413 118.700 -0.005 0.000 3.131 89 N HA 0.078 4.820 4.740 0.004 0.000 0.312 89 N C -0.105 175.402 175.510 -0.004 0.000 1.433 89 N CA 0.655 53.701 53.050 -0.007 0.000 1.141 89 N CB 0.982 39.460 38.487 -0.015 0.000 1.431 89 N HN 0.565 nan 8.380 nan 0.000 0.523 90 S N -2.606 113.098 115.700 0.006 0.000 2.617 90 S HA 0.232 4.705 4.470 0.004 0.000 0.278 90 S C 1.178 175.788 174.600 0.017 0.000 1.082 90 S CA 0.074 58.282 58.200 0.014 0.000 1.228 90 S CB 0.919 64.135 63.200 0.028 0.000 1.130 90 S HN 0.291 nan 8.310 nan 0.000 0.621 91 G N 0.263 109.072 108.800 0.015 0.000 3.894 91 G HA2 0.524 4.487 3.960 0.004 0.000 0.179 91 G HA3 0.524 4.487 3.960 0.004 0.000 0.179 91 G C 0.731 175.638 174.900 0.011 0.000 1.083 91 G CA 0.427 45.535 45.100 0.014 0.000 0.841 91 G HN 1.456 nan 8.290 nan 0.000 0.598 136 R N 0.794 121.304 120.500 0.017 0.000 2.490 136 R HA 0.786 5.128 4.340 0.004 0.000 0.278 136 R C -0.889 175.423 176.300 0.020 0.000 1.069 136 R CA -0.654 55.456 56.100 0.016 0.000 1.080 136 R CB 2.141 32.450 30.300 0.015 0.000 1.030 136 R HN 0.336 nan 8.270 nan 0.000 0.491 137 V N 0.289 120.215 119.914 0.019 0.000 3.216 137 V HA 0.726 4.848 4.120 0.004 0.000 0.302 137 V C -0.760 175.346 176.094 0.020 0.000 1.286 137 V CA -0.503 61.811 62.300 0.023 0.000 1.048 137 V CB 2.533 34.372 31.823 0.026 0.000 1.081 137 V HN 0.934 nan 8.190 nan 0.000 0.442 138 G N 1.392 110.205 108.800 0.023 0.000 2.630 138 G HA2 0.951 4.913 3.960 0.004 0.000 0.296 138 G HA3 0.951 4.913 3.960 0.004 0.000 0.296 138 G C -1.126 173.785 174.900 0.018 0.000 1.285 138 G CA -0.198 44.914 45.100 0.020 0.000 0.958 138 G HN 1.474 nan 8.290 nan 0.000 0.479 139 A N -0.887 121.941 122.820 0.013 0.000 2.515 139 A HA 0.904 5.227 4.320 0.004 0.000 0.298 139 A C -0.327 177.264 177.584 0.011 0.000 1.059 139 A CA -0.085 51.956 52.037 0.006 0.000 0.698 139 A CB 1.614 20.611 19.000 -0.005 0.000 1.289 139 A HN 2.035 nan 8.150 nan 0.000 0.404 140 A N 1.016 123.843 122.820 0.011 0.000 2.305 140 A HA 0.792 5.115 4.320 0.004 0.000 0.322 140 A C -0.829 176.764 177.584 0.014 0.000 1.187 140 A CA -0.259 51.791 52.037 0.021 0.000 0.825 140 A CB 0.180 19.206 19.000 0.043 0.000 1.164 140 A HN 0.752 nan 8.150 nan 0.000 0.498 141 I N 1.369 121.948 120.570 0.016 0.000 2.582 141 I HA 0.524 4.697 4.170 0.004 0.000 0.292 141 I C 0.974 177.101 176.117 0.017 0.000 1.066 141 I CA 0.037 61.344 61.300 0.013 0.000 1.053 141 I CB 2.233 40.237 38.000 0.007 0.000 1.241 141 I HN 0.768 nan 8.210 nan 0.000 0.421 142 G N 3.268 112.079 108.800 0.018 0.000 2.494 142 G HA2 0.397 4.359 3.960 0.004 0.000 0.270 142 G HA3 0.397 4.359 3.960 0.004 0.000 0.270 142 G C -0.444 174.465 174.900 0.015 0.000 1.423 142 G CA -0.474 44.638 45.100 0.020 0.000 1.055 142 G HN 0.473 nan 8.290 nan 0.000 0.536 143 V N 0.880 120.803 119.914 0.015 0.000 2.572 143 V HA 0.165 4.288 4.120 0.004 0.000 0.291 143 V C 0.343 176.443 176.094 0.009 0.000 1.039 143 V CA 0.077 62.383 62.300 0.011 0.000 1.055 143 V CB -0.096 31.735 31.823 0.014 0.000 0.969 143 V HN 1.063 nan 8.190 nan 0.000 0.482 144 N N 3.587 122.290 118.700 0.005 0.000 2.722 144 N HA -0.240 4.503 4.740 0.004 0.000 0.274 144 N C -0.409 175.104 175.510 0.005 0.000 0.987 144 N CA 1.515 54.567 53.050 0.004 0.000 0.817 144 N CB -1.427 37.062 38.487 0.003 0.000 0.921 144 N HN 0.883 nan 8.380 nan 0.000 0.565 145 E N 0.031 120.235 120.200 0.006 0.000 2.373 145 E HA 0.238 4.591 4.350 0.004 0.000 0.233 145 E C 0.749 177.351 176.600 0.003 0.000 1.035 145 E CA -0.432 55.972 56.400 0.006 0.000 0.930 145 E CB 0.206 29.910 29.700 0.008 0.000 1.278 145 E HN 0.564 nan 8.360 nan 0.000 0.452 146 I N 0.910 121.482 120.570 0.003 0.000 2.439 146 I HA -0.181 3.991 4.170 0.004 0.000 0.251 146 I C 2.650 178.767 176.117 0.000 0.000 1.139 146 I CA 1.191 62.491 61.300 0.001 0.000 1.438 146 I CB -0.377 37.623 38.000 0.001 0.000 1.085 146 I HN 0.392 nan 8.210 nan 0.000 0.427 147 E N 1.799 122.000 120.200 0.001 0.000 2.110 147 E HA -0.238 4.114 4.350 0.004 0.000 0.193 147 E C 2.332 178.931 176.600 -0.002 0.000 0.988 147 E CA 1.604 58.004 56.400 0.000 0.000 0.804 147 E CB -0.707 28.995 29.700 0.002 0.000 0.745 147 E HN 0.565 nan 8.360 nan 0.000 0.458 148 R N -0.800 119.699 120.500 -0.001 0.000 2.246 148 R HA 0.287 4.630 4.340 0.004 0.000 0.199 148 R C 2.294 178.592 176.300 -0.004 0.000 0.984 148 R CA 0.901 56.998 56.100 -0.004 0.000 1.015 148 R CB -0.065 30.233 30.300 -0.003 0.000 0.930 148 R HN 0.369 nan 8.270 nan 0.000 0.475 149 A N 0.118 122.937 122.820 -0.002 0.000 2.239 149 A HA 0.006 4.329 4.320 0.004 0.000 0.209 149 A C 1.920 179.502 177.584 -0.003 0.000 1.171 149 A CA 1.482 53.518 52.037 -0.002 0.000 0.768 149 A CB -0.287 18.712 19.000 -0.001 0.000 0.790 149 A HN 0.402 nan 8.150 nan 0.000 0.478 150 K N -2.039 118.358 120.400 -0.004 0.000 2.436 150 K HA 0.565 4.888 4.320 0.004 0.000 0.198 150 K C 1.984 178.580 176.600 -0.007 0.000 1.174 150 K CA 0.949 57.233 56.287 -0.005 0.000 0.951 150 K CB -1.339 31.158 32.500 -0.004 0.000 1.040 150 K HN 0.851 nan 8.250 nan 0.000 0.536 151 L N 0.356 121.574 121.223 -0.009 0.000 2.201 151 L HA 0.367 4.709 4.340 0.004 0.000 0.212 151 L C 2.569 179.430 176.870 -0.014 0.000 1.105 151 L CA 1.855 56.688 54.840 -0.012 0.000 0.775 151 L CB -1.044 41.007 42.059 -0.014 0.000 0.913 151 L HN 0.404 nan 8.230 nan 0.000 0.440 152 L N -1.401 119.815 121.223 -0.012 0.000 2.354 152 L HA -0.010 4.333 4.340 0.004 0.000 0.212 152 L C 2.606 179.471 176.870 -0.008 0.000 1.091 152 L CA 0.422 55.255 54.840 -0.012 0.000 0.828 152 L CB -0.109 41.943 42.059 -0.011 0.000 0.973 152 L HN 0.278 nan 8.230 nan 0.000 0.461 153 V N 0.113 120.023 119.914 -0.006 0.000 2.295 153 V HA -0.265 3.858 4.120 0.004 0.000 0.246 153 V C 2.223 178.314 176.094 -0.005 0.000 1.049 153 V CA 1.863 64.161 62.300 -0.004 0.000 1.024 153 V CB -0.514 31.308 31.823 -0.003 0.000 0.648 153 V HN 0.457 nan 8.190 nan 0.000 0.447 154 E N 0.488 120.683 120.200 -0.007 0.000 2.204 154 E HA -0.107 4.245 4.350 0.004 0.000 0.194 154 E C 2.217 178.811 176.600 -0.010 0.000 0.989 154 E CA 1.078 57.473 56.400 -0.008 0.000 0.824 154 E CB -0.317 29.377 29.700 -0.010 0.000 0.756 154 E HN 0.616 nan 8.360 nan 0.000 0.477 155 A N 0.530 123.343 122.820 -0.012 0.000 2.014 155 A HA 0.122 4.445 4.320 0.004 0.000 0.218 155 A C 1.760 179.338 177.584 -0.010 0.000 1.163 155 A CA 1.185 53.214 52.037 -0.014 0.000 0.652 155 A CB -0.181 18.809 19.000 -0.017 0.000 0.808 155 A HN 0.344 nan 8.150 nan 0.000 0.449 156 G N -1.745 107.051 108.800 -0.006 0.000 2.189 156 G HA2 0.027 3.990 3.960 0.004 0.000 0.113 156 G HA3 0.027 3.990 3.960 0.004 0.000 0.113 156 G C -0.011 174.889 174.900 0.000 0.000 1.038 156 G CA -0.025 45.074 45.100 -0.003 0.000 0.704 156 G HN 0.923 nan 8.290 nan 0.000 0.490 157 V N -0.485 119.429 119.914 0.000 0.000 3.083 157 V HA 0.568 4.691 4.120 0.004 0.000 0.306 157 V C 1.108 177.205 176.094 0.006 0.000 1.077 157 V CA 1.136 63.437 62.300 0.003 0.000 1.073 157 V CB 1.440 33.264 31.823 0.002 0.000 1.081 157 V HN 0.337 nan 8.190 nan 0.000 0.474 158 D N 2.148 122.554 120.400 0.009 0.000 2.470 158 D HA 0.360 5.003 4.640 0.004 0.000 0.238 158 D C 0.063 176.370 176.300 0.011 0.000 1.054 158 D CA 1.079 55.086 54.000 0.010 0.000 0.896 158 D CB 0.518 41.326 40.800 0.013 0.000 1.118 158 D HN 0.604 nan 8.370 nan 0.000 0.497 159 V N 0.972 120.894 119.914 0.013 0.000 2.709 159 V HA 0.501 4.623 4.120 0.004 0.000 0.308 159 V C -1.176 174.925 176.094 0.012 0.000 1.062 159 V CA -0.842 61.467 62.300 0.014 0.000 0.901 159 V CB 2.044 33.878 31.823 0.018 0.000 1.003 159 V HN -0.149 nan 8.190 nan 0.000 0.425 160 I N 5.750 126.325 120.570 0.010 0.000 2.330 160 I HA 0.408 4.581 4.170 0.004 0.000 0.289 160 I C -0.085 176.038 176.117 0.010 0.000 1.001 160 I CA -0.872 60.433 61.300 0.008 0.000 1.193 160 I CB 1.334 39.336 38.000 0.004 0.000 1.345 160 I HN 0.369 nan 8.210 nan 0.000 0.461 161 V N 7.821 127.744 119.914 0.014 0.000 2.334 161 V HA 0.248 4.370 4.120 0.004 0.000 0.267 161 V C 0.430 176.533 176.094 0.015 0.000 1.040 161 V CA -0.530 61.780 62.300 0.017 0.000 0.866 161 V CB 1.669 33.507 31.823 0.025 0.000 1.019 161 V HN 0.473 nan 8.190 nan 0.000 0.468 162 L N 4.721 125.950 121.223 0.010 0.000 2.375 162 L HA 0.367 4.709 4.340 0.004 0.000 0.276 162 L C 0.738 177.615 176.870 0.011 0.000 1.162 162 L CA 0.009 54.853 54.840 0.008 0.000 0.991 162 L CB -0.060 42.000 42.059 0.001 0.000 1.315 162 L HN 0.865 nan 8.230 nan 0.000 0.431 163 D N 2.340 122.752 120.400 0.019 0.000 2.264 163 D HA 0.505 5.147 4.640 0.004 0.000 0.250 163 D C -0.155 176.159 176.300 0.023 0.000 1.113 163 D CA -0.047 53.967 54.000 0.024 0.000 0.871 163 D CB 1.817 42.637 40.800 0.034 0.000 1.167 163 D HN 0.414 nan 8.370 nan 0.000 0.447 164 S N -0.445 115.269 115.700 0.023 0.000 2.537 164 S HA 0.608 5.080 4.470 0.004 0.000 0.270 164 S C 1.191 175.816 174.600 0.042 0.000 1.142 164 S CA 0.443 58.661 58.200 0.030 0.000 0.870 164 S CB 1.450 64.662 63.200 0.021 0.000 1.112 164 S HN 1.183 nan 8.310 nan 0.000 0.466 165 A N 2.275 125.130 122.820 0.059 0.000 1.908 165 A HA 0.017 4.339 4.320 0.004 0.000 0.218 165 A C 0.835 178.497 177.584 0.130 0.000 1.181 165 A CA 1.720 53.803 52.037 0.076 0.000 0.627 165 A CB -0.701 18.339 19.000 0.066 0.000 0.818 165 A HN 0.937 nan 8.150 nan 0.000 0.445 166 H N -1.504 117.579 119.070 0.022 0.000 2.786 166 H HA 0.509 5.067 4.556 0.004 0.000 0.284 166 H C 1.087 176.438 175.328 0.039 0.000 1.104 166 H CA -0.186 55.880 56.048 0.031 0.000 1.339 166 H CB 0.680 30.457 29.762 0.025 0.000 1.427 166 H HN 0.057 nan 8.280 nan 0.000 0.497 167 G N 2.153 110.824 108.800 -0.215 0.000 2.403 167 G HA2 -0.197 3.765 3.960 0.004 0.000 0.216 167 G HA3 -0.197 3.765 3.960 0.004 0.000 0.216 167 G C 0.616 175.394 174.900 -0.204 0.000 1.154 167 G CA -0.001 45.005 45.100 -0.157 0.000 0.784 167 G HN 0.713 nan 8.290 nan 0.000 0.538 168 H N 1.040 119.778 119.070 -0.554 0.000 3.198 168 H HA 0.369 4.927 4.556 0.003 0.000 0.255 168 H C -0.437 174.724 175.328 -0.278 0.000 1.729 168 H CA 0.055 55.875 56.048 -0.380 0.000 1.495 168 H CB -0.436 29.155 29.762 -0.285 0.000 1.807 168 H HN 0.311 nan 8.280 nan 0.000 0.554 169 S N 2.884 118.458 115.700 -0.210 0.000 2.550 169 S HA 0.083 4.556 4.470 0.004 0.000 0.270 169 S C 0.921 175.470 174.600 -0.086 0.000 1.145 169 S CA -1.008 57.122 58.200 -0.116 0.000 0.852 169 S CB 1.104 64.322 63.200 0.030 0.000 1.119 169 S HN 0.509 nan 8.310 nan 0.000 0.465 170 L N 0.187 121.368 121.223 -0.070 0.000 2.353 170 L HA 0.013 4.356 4.340 0.004 0.000 0.220 170 L C 1.451 178.305 176.870 -0.026 0.000 1.133 170 L CA 1.338 56.150 54.840 -0.047 0.000 0.798 170 L CB -0.715 41.320 42.059 -0.039 0.000 0.922 170 L HN 0.616 nan 8.230 nan 0.000 0.445 171 N N 0.911 119.601 118.700 -0.016 0.000 2.244 171 N HA -0.098 4.644 4.740 0.004 0.000 0.183 171 N C 1.699 177.204 175.510 -0.007 0.000 1.016 171 N CA 1.610 54.657 53.050 -0.006 0.000 0.866 171 N CB -0.110 38.381 38.487 0.005 0.000 0.980 171 N HN 0.454 nan 8.380 nan 0.000 0.430 172 I N 0.569 121.130 120.570 -0.014 0.000 3.081 172 I HA 0.066 4.239 4.170 0.004 0.000 0.274 172 I C 2.006 178.114 176.117 -0.015 0.000 1.178 172 I CA 0.195 61.486 61.300 -0.014 0.000 1.460 172 I CB 0.070 38.058 38.000 -0.020 0.000 1.137 172 I HN -0.059 nan 8.210 nan 0.000 0.443 173 I N 0.603 121.161 120.570 -0.020 0.000 2.315 173 I HA -0.292 3.880 4.170 0.004 0.000 0.248 173 I C 3.072 179.180 176.117 -0.014 0.000 1.117 173 I CA 1.424 62.715 61.300 -0.016 0.000 1.404 173 I CB -0.622 37.367 38.000 -0.018 0.000 1.071 173 I HN 0.201 nan 8.210 nan 0.000 0.419 174 R N 0.627 121.118 120.500 -0.014 0.000 2.092 174 R HA -0.119 4.223 4.340 0.004 0.000 0.231 174 R C 2.151 178.446 176.300 -0.008 0.000 1.119 174 R CA 2.086 58.179 56.100 -0.010 0.000 0.970 174 R CB -2.128 28.166 30.300 -0.009 0.000 0.864 174 R HN 0.386 nan 8.270 nan 0.000 0.440 175 T N 1.125 115.675 114.554 -0.007 0.000 2.746 175 T HA -0.043 4.310 4.350 0.004 0.000 0.267 175 T C 2.006 176.702 174.700 -0.007 0.000 1.039 175 T CA 1.186 63.283 62.100 -0.005 0.000 1.142 175 T CB -0.286 68.580 68.868 -0.003 0.000 0.866 175 T HN 0.315 nan 8.240 nan 0.000 0.444 176 L N 0.459 121.677 121.223 -0.010 0.000 2.012 176 L HA -0.160 4.183 4.340 0.004 0.000 0.210 176 L C 2.495 179.358 176.870 -0.012 0.000 1.073 176 L CA 1.656 56.489 54.840 -0.012 0.000 0.748 176 L CB -0.219 41.831 42.059 -0.016 0.000 0.891 176 L HN 0.224 nan 8.230 nan 0.000 0.431 177 K N -0.578 119.816 120.400 -0.011 0.000 2.155 177 K HA -0.144 4.178 4.320 0.004 0.000 0.203 177 K C 1.766 178.361 176.600 -0.008 0.000 1.052 177 K CA 1.136 57.416 56.287 -0.011 0.000 0.948 177 K CB -0.001 32.493 32.500 -0.010 0.000 0.728 177 K HN 0.384 nan 8.250 nan 0.000 0.448 178 E N 0.299 120.495 120.200 -0.006 0.000 2.482 178 E HA -0.032 4.320 4.350 0.004 0.000 0.196 178 E C 1.499 178.096 176.600 -0.004 0.000 1.047 178 E CA 0.461 56.859 56.400 -0.005 0.000 0.869 178 E CB 0.190 29.888 29.700 -0.004 0.000 0.836 178 E HN 0.320 nan 8.360 nan 0.000 0.520 179 I N -0.128 120.439 120.570 -0.005 0.000 3.039 179 I HA -0.076 4.096 4.170 0.004 0.000 0.270 179 I C 2.159 178.273 176.117 -0.005 0.000 1.150 179 I CA 0.282 61.580 61.300 -0.004 0.000 1.448 179 I CB 0.192 38.189 38.000 -0.004 0.000 1.197 179 I HN -0.138 nan 8.210 nan 0.000 0.450 180 K N 1.362 121.758 120.400 -0.007 0.000 2.147 180 K HA -0.129 4.194 4.320 0.004 0.000 0.205 180 K C 2.167 178.764 176.600 -0.006 0.000 1.049 180 K CA 1.841 58.124 56.287 -0.007 0.000 0.936 180 K CB -0.057 32.436 32.500 -0.011 0.000 0.722 180 K HN 0.388 nan 8.250 nan 0.000 0.446 181 S N -0.603 115.094 115.700 -0.005 0.000 2.421 181 S HA -0.000 4.472 4.470 0.004 0.000 0.224 181 S C 1.996 176.594 174.600 -0.003 0.000 1.035 181 S CA 0.454 58.652 58.200 -0.004 0.000 0.953 181 S CB -0.101 63.097 63.200 -0.004 0.000 0.810 181 S HN 0.249 nan 8.310 nan 0.000 0.497 182 K N 0.798 121.196 120.400 -0.003 0.000 2.076 182 K HA 0.202 4.524 4.320 0.004 0.000 0.204 182 K C 0.860 177.459 176.600 -0.002 0.000 1.051 182 K CA 1.321 57.607 56.287 -0.002 0.000 0.949 182 K CB -0.036 32.463 32.500 -0.002 0.000 0.726 182 K HN 0.575 nan 8.250 nan 0.000 0.443 183 M N 0.504 120.103 119.600 -0.002 0.000 2.658 183 M HA 0.450 4.932 4.480 0.004 0.000 0.295 183 M C -1.549 174.750 176.300 -0.001 0.000 1.248 183 M CA -0.757 54.542 55.300 -0.002 0.000 0.843 183 M CB 1.198 33.796 32.600 -0.002 0.000 1.749 183 M HN 0.012 nan 8.290 nan 0.000 0.464 184 N N 1.413 120.113 118.700 -0.001 0.000 2.558 184 N HA 0.804 5.546 4.740 0.004 0.000 0.242 184 N C -1.526 173.984 175.510 0.001 0.000 0.979 184 N CA -0.094 52.956 53.050 0.000 0.000 0.931 184 N CB 1.311 39.798 38.487 0.001 0.000 1.122 184 N HN 0.812 nan 8.380 nan 0.000 0.508 185 I N 0.031 120.602 120.570 0.001 0.000 2.882 185 I HA 0.205 4.377 4.170 0.004 0.000 0.298 185 I C -1.434 174.685 176.117 0.003 0.000 1.462 185 I CA -0.619 60.683 61.300 0.003 0.000 1.000 185 I CB 1.963 39.964 38.000 0.002 0.000 1.340 185 I HN 0.298 nan 8.210 nan 0.000 0.462 186 D N 5.282 125.685 120.400 0.005 0.000 2.371 186 D HA 0.279 4.922 4.640 0.004 0.000 0.256 186 D C -0.768 175.535 176.300 0.005 0.000 1.193 186 D CA 0.385 54.388 54.000 0.006 0.000 0.881 186 D CB 1.378 42.185 40.800 0.011 0.000 1.143 186 D HN 0.195 nan 8.370 nan 0.000 0.473 187 V N 4.866 124.781 119.914 0.001 0.000 2.378 187 V HA 0.304 4.427 4.120 0.004 0.000 0.288 187 V C 0.529 176.623 176.094 -0.001 0.000 1.016 187 V CA -0.764 61.536 62.300 -0.000 0.000 0.840 187 V CB 1.436 33.256 31.823 -0.005 0.000 0.994 187 V HN 0.339 nan 8.190 nan 0.000 0.431 188 I N 5.310 125.883 120.570 0.005 0.000 2.395 188 I HA 0.397 4.570 4.170 0.004 0.000 0.289 188 I C -0.309 175.809 176.117 0.002 0.000 1.023 188 I CA -0.404 60.899 61.300 0.006 0.000 1.350 188 I CB 1.474 39.483 38.000 0.016 0.000 1.409 188 I HN 0.294 nan 8.210 nan 0.000 0.507 189 V N 5.076 124.987 119.914 -0.005 0.000 2.555 189 V HA 0.939 5.061 4.120 0.004 0.000 0.302 189 V C 0.370 176.458 176.094 -0.011 0.000 1.038 189 V CA -0.397 61.897 62.300 -0.010 0.000 0.887 189 V CB 1.288 33.099 31.823 -0.021 0.000 0.991 189 V HN 1.000 nan 8.190 nan 0.000 0.434 190 G N 2.975 111.770 108.800 -0.008 0.000 2.550 190 G HA2 0.495 4.458 3.960 0.004 0.000 0.293 190 G HA3 0.495 4.458 3.960 0.004 0.000 0.293 190 G C -1.879 173.018 174.900 -0.006 0.000 1.402 190 G CA -0.919 44.177 45.100 -0.008 0.000 0.784 190 G HN 0.576 nan 8.290 nan 0.000 0.482 191 N N -0.572 118.128 118.700 0.001 0.000 2.430 191 N HA 0.662 5.404 4.740 0.004 0.000 0.292 191 N C 0.143 175.646 175.510 -0.012 0.000 1.051 191 N CA -0.449 52.603 53.050 0.004 0.000 0.917 191 N CB 2.354 40.855 38.487 0.024 0.000 1.164 191 N HN 0.710 nan 8.380 nan 0.000 0.484 192 V N -0.914 118.987 119.914 -0.022 0.000 3.113 192 V HA 0.728 4.851 4.120 0.004 0.000 0.316 192 V C 0.459 176.539 176.094 -0.022 0.000 1.125 192 V CA -0.688 61.590 62.300 -0.038 0.000 1.026 192 V CB 1.584 33.358 31.823 -0.082 0.000 1.080 192 V HN 0.469 nan 8.190 nan 0.000 0.444 193 V N -2.724 117.176 119.914 -0.024 0.000 3.294 193 V HA 0.315 4.438 4.120 0.004 0.000 0.255 193 V C 0.778 176.851 176.094 -0.035 0.000 1.528 193 V CA 0.797 63.085 62.300 -0.019 0.000 1.086 193 V CB -0.185 31.640 31.823 0.004 0.000 0.906 193 V HN 1.134 nan 8.190 nan 0.000 0.433 194 T N -0.229 114.295 114.554 -0.050 0.000 2.927 194 T HA 0.450 4.803 4.350 0.004 0.000 0.281 194 T C 0.934 175.579 174.700 -0.092 0.000 0.998 194 T CA 0.286 62.351 62.100 -0.060 0.000 1.019 194 T CB 1.822 70.662 68.868 -0.046 0.000 1.061 194 T HN 0.490 nan 8.240 nan 0.000 0.518 195 E N 0.839 120.998 120.200 -0.069 0.000 2.208 195 E HA -0.150 4.203 4.350 0.004 0.000 0.193 195 E C 1.247 177.793 176.600 -0.089 0.000 0.988 195 E CA 0.979 57.341 56.400 -0.065 0.000 0.828 195 E CB -0.346 29.333 29.700 -0.035 0.000 0.763 195 E HN 0.771 nan 8.360 nan 0.000 0.478 196 E N 1.638 121.773 120.200 -0.108 0.000 2.150 196 E HA -0.029 4.324 4.350 0.004 0.000 0.193 196 E C 1.980 178.361 176.600 -0.365 0.000 0.985 196 E CA 1.437 57.758 56.400 -0.133 0.000 0.814 196 E CB -0.255 29.414 29.700 -0.052 0.000 0.752 196 E HN 0.435 nan 8.360 nan 0.000 0.466 197 A N 0.084 122.579 122.820 -0.541 0.000 1.855 197 A HA -0.138 4.184 4.320 0.004 0.000 0.213 197 A C 2.390 179.748 177.584 -0.376 0.000 1.195 197 A CA 1.817 53.333 52.037 -0.868 0.000 0.610 197 A CB -0.995 17.667 19.000 -0.564 0.000 0.837 197 A HN 0.304 nan 8.150 nan 0.000 0.444 198 T N -1.050 113.375 114.554 -0.216 0.000 2.867 198 T HA -0.134 4.218 4.350 0.004 0.000 0.268 198 T C 1.946 176.581 174.700 -0.108 0.000 1.057 198 T CA 1.929 63.954 62.100 -0.126 0.000 1.136 198 T CB -0.281 68.538 68.868 -0.081 0.000 0.874 198 T HN 0.512 nan 8.240 nan 0.000 0.466 199 K N 0.042 120.385 120.400 -0.094 0.000 2.062 199 K HA -0.095 4.227 4.320 0.004 0.000 0.205 199 K C 2.285 178.835 176.600 -0.084 0.000 1.051 199 K CA 1.535 57.788 56.287 -0.056 0.000 0.941 199 K CB -0.136 32.367 32.500 0.005 0.000 0.719 199 K HN 0.302 nan 8.250 nan 0.000 0.440 200 E N 0.802 120.963 120.200 -0.065 0.000 2.110 200 E HA -0.159 4.193 4.350 0.004 0.000 0.193 200 E C 1.839 178.420 176.600 -0.031 0.000 0.988 200 E CA 1.219 57.618 56.400 -0.001 0.000 0.804 200 E CB -0.058 29.726 29.700 0.141 0.000 0.745 200 E HN 0.312 nan 8.360 nan 0.000 0.458 201 L N -0.198 120.988 121.223 -0.061 0.000 2.044 201 L HA -0.074 4.269 4.340 0.004 0.000 0.205 201 L C 2.460 179.258 176.870 -0.120 0.000 1.075 201 L CA 0.880 55.679 54.840 -0.068 0.000 0.747 201 L CB -0.416 41.605 42.059 -0.064 0.000 0.903 201 L HN 0.178 nan 8.230 nan 0.000 0.435 202 I N -0.033 120.421 120.570 -0.194 0.000 2.226 202 I HA -0.257 3.916 4.170 0.004 0.000 0.245 202 I C 2.427 178.336 176.117 -0.347 0.000 1.100 202 I CA 1.334 62.438 61.300 -0.326 0.000 1.374 202 I CB -0.294 37.370 38.000 -0.560 0.000 1.057 202 I HN 0.269 nan 8.210 nan 0.000 0.413 203 E N 0.764 120.791 120.200 -0.289 0.000 2.153 203 E HA -0.200 4.152 4.350 0.004 0.000 0.194 203 E C 1.131 177.666 176.600 -0.109 0.000 0.988 203 E CA 1.190 57.479 56.400 -0.185 0.000 0.811 203 E CB -0.223 29.419 29.700 -0.097 0.000 0.746 203 E HN 0.590 nan 8.360 nan 0.000 0.466 204 N N -0.720 117.926 118.700 -0.091 0.000 2.276 204 N HA 0.116 4.859 4.740 0.004 0.000 0.212 204 N C -0.057 175.418 175.510 -0.059 0.000 1.127 204 N CA 0.234 53.250 53.050 -0.057 0.000 0.834 204 N CB 1.324 39.790 38.487 -0.035 0.000 1.014 204 N HN 0.127 nan 8.380 nan 0.000 0.491 205 G N 0.359 109.108 108.800 -0.085 0.000 2.356 205 G HA2 -0.142 3.820 3.960 0.004 0.000 0.233 205 G HA3 -0.142 3.820 3.960 0.004 0.000 0.233 205 G C -0.137 174.725 174.900 -0.064 0.000 1.105 205 G CA -0.149 44.908 45.100 -0.071 0.000 0.861 205 G HN 0.439 nan 8.290 nan 0.000 0.493 206 A N -0.339 122.430 122.820 -0.085 0.000 2.327 206 A HA 0.705 5.027 4.320 0.004 0.000 0.283 206 A C 0.934 178.486 177.584 -0.054 0.000 1.127 206 A CA 0.183 52.181 52.037 -0.064 0.000 0.810 206 A CB 0.604 19.561 19.000 -0.072 0.000 1.066 206 A HN 0.228 nan 8.150 nan 0.000 0.492 207 D N 1.082 121.466 120.400 -0.027 0.000 2.392 207 D HA 0.218 4.860 4.640 0.004 0.000 0.206 207 D C 0.681 176.984 176.300 0.004 0.000 1.046 207 D CA 1.206 55.200 54.000 -0.009 0.000 0.865 207 D CB 0.845 41.645 40.800 0.000 0.000 0.969 207 D HN 0.698 nan 8.370 nan 0.000 0.509 208 G N 0.487 109.286 108.800 -0.001 0.000 2.742 208 G HA2 0.575 4.538 3.960 0.004 0.000 0.296 208 G HA3 0.575 4.538 3.960 0.004 0.000 0.296 208 G C -1.519 173.381 174.900 0.000 0.000 1.436 208 G CA -0.528 44.578 45.100 0.011 0.000 0.928 208 G HN -0.024 nan 8.290 nan 0.000 0.520 209 I N 1.008 121.580 120.570 0.004 0.000 2.447 209 I HA 0.368 4.540 4.170 0.004 0.000 0.287 209 I C -0.153 175.968 176.117 0.006 0.000 1.023 209 I CA -0.733 60.563 61.300 -0.006 0.000 1.083 209 I CB 2.334 40.320 38.000 -0.025 0.000 1.245 209 I HN 0.282 nan 8.210 nan 0.000 0.434 210 K N 5.978 126.382 120.400 0.006 0.000 2.253 210 K HA 0.499 4.821 4.320 0.004 0.000 0.277 210 K C -1.143 175.463 176.600 0.010 0.000 1.053 210 K CA -0.386 55.912 56.287 0.018 0.000 0.892 210 K CB 1.577 34.090 32.500 0.023 0.000 1.102 210 K HN 0.386 nan 8.250 nan 0.000 0.469 211 V N 3.790 123.713 119.914 0.016 0.000 2.435 211 V HA 0.841 4.963 4.120 0.004 0.000 0.290 211 V C -0.499 175.605 176.094 0.018 0.000 1.030 211 V CA 0.217 62.521 62.300 0.007 0.000 0.881 211 V CB 1.156 32.976 31.823 -0.005 0.000 0.983 211 V HN 0.934 nan 8.190 nan 0.000 0.445 212 G N 7.021 115.829 108.800 0.013 0.000 2.145 212 G HA2 0.163 4.125 3.960 0.004 0.000 0.174 212 G HA3 0.163 4.125 3.960 0.004 0.000 0.174 212 G C -1.369 173.547 174.900 0.026 0.000 1.726 212 G CA -0.655 44.456 45.100 0.018 0.000 1.080 212 G HN 0.830 nan 8.290 nan 0.000 0.606 213 I N 2.414 122.997 120.570 0.022 0.000 2.410 213 I HA 0.702 4.874 4.170 0.004 0.000 0.286 213 I C 1.105 177.233 176.117 0.019 0.000 1.009 213 I CA 0.383 61.703 61.300 0.033 0.000 1.111 213 I CB 1.616 39.649 38.000 0.055 0.000 1.262 213 I HN 1.150 nan 8.210 nan 0.000 0.443 214 G N 6.669 115.480 108.800 0.019 0.000 2.905 214 G HA2 -0.130 3.832 3.960 0.004 0.000 0.199 214 G HA3 -0.130 3.832 3.960 0.004 0.000 0.199 214 G C -2.548 172.362 174.900 0.017 0.000 1.370 214 G CA -0.611 44.495 45.100 0.011 0.000 0.966 214 G HN 0.437 nan 8.290 nan 0.000 0.522 215 P HA 0.492 nan 4.420 nan 0.000 0.272 215 P C 0.235 177.571 177.300 0.060 0.000 1.230 215 P CA 1.441 64.568 63.100 0.045 0.000 0.788 215 P CB 1.108 32.841 31.700 0.055 0.000 0.949 216 G N 0.292 109.137 108.800 0.074 0.000 2.944 216 G HA2 0.065 4.027 3.960 0.004 0.000 0.471 216 G HA3 0.065 4.027 3.960 0.004 0.000 0.471 216 G C 0.669 175.611 174.900 0.070 0.000 1.388 216 G CA 0.043 45.188 45.100 0.075 0.000 1.087 216 G HN 0.478 nan 8.290 nan 0.000 0.596 217 S N 0.992 116.747 115.700 0.092 0.000 2.402 217 S HA -0.211 4.261 4.470 0.004 0.000 0.233 217 S C 2.095 176.745 174.600 0.083 0.000 1.030 217 S CA 2.349 60.603 58.200 0.091 0.000 1.003 217 S CB -0.352 62.918 63.200 0.116 0.000 0.813 217 S HN 1.635 nan 8.310 nan 0.000 0.477 218 I N -0.698 119.913 120.570 0.068 0.000 3.956 218 I HA 0.425 4.597 4.170 0.004 0.000 0.333 218 I C 0.751 176.853 176.117 -0.026 0.000 1.302 218 I CA -1.474 59.816 61.300 -0.018 0.000 1.122 218 I CB -0.812 37.088 38.000 -0.167 0.000 1.013 218 I HN 0.306 nan 8.210 nan 0.000 0.405 219 C N 2.576 121.877 119.300 0.002 0.000 2.585 219 C HA 0.520 4.982 4.460 0.004 0.000 0.406 219 C C 1.667 176.659 174.990 0.002 0.000 1.312 219 C CA 0.644 59.663 59.018 0.002 0.000 1.924 219 C CB -0.527 27.223 27.740 0.017 0.000 2.578 219 C HN 0.688 nan 8.230 nan 0.000 0.580 220 T N 1.027 115.579 114.554 -0.003 0.000 3.252 220 T HA 0.098 4.451 4.350 0.004 0.000 0.286 220 T C 1.040 175.740 174.700 -0.000 0.000 1.013 220 T CA 0.213 62.312 62.100 -0.001 0.000 0.914 220 T CB -0.182 68.682 68.868 -0.006 0.000 1.131 220 T HN 0.698 nan 8.240 nan 0.000 0.529 221 T N 2.454 117.009 114.554 0.003 0.000 2.759 221 T HA -0.096 4.257 4.350 0.004 0.000 0.269 221 T C 2.036 176.737 174.700 0.001 0.000 1.042 221 T CA 1.202 63.304 62.100 0.003 0.000 1.140 221 T CB -0.172 68.701 68.868 0.009 0.000 0.864 221 T HN 0.447 nan 8.240 nan 0.000 0.455 222 R N 0.227 120.729 120.500 0.003 0.000 2.105 222 R HA 0.038 4.381 4.340 0.004 0.000 0.239 222 R C 2.276 178.575 176.300 -0.000 0.000 1.135 222 R CA 1.194 57.294 56.100 0.001 0.000 0.967 222 R CB -0.387 29.915 30.300 0.003 0.000 0.861 222 R HN 0.417 nan 8.270 nan 0.000 0.442 223 I N -0.680 119.890 120.570 -0.000 0.000 2.429 223 I HA -0.158 4.015 4.170 0.004 0.000 0.247 223 I C 2.032 178.147 176.117 -0.003 0.000 1.099 223 I CA 0.644 61.943 61.300 -0.001 0.000 1.422 223 I CB 0.029 38.029 38.000 -0.000 0.000 1.112 223 I HN -0.072 nan 8.210 nan 0.000 0.430 224 V N 0.775 120.686 119.914 -0.004 0.000 2.283 224 V HA -0.147 3.975 4.120 0.004 0.000 0.243 224 V C 2.403 178.493 176.094 -0.007 0.000 1.039 224 V CA 2.072 64.369 62.300 -0.005 0.000 1.016 224 V CB -0.747 31.073 31.823 -0.005 0.000 0.650 224 V HN 0.458 nan 8.190 nan 0.000 0.449 225 A N -1.101 121.714 122.820 -0.008 0.000 2.063 225 A HA 0.427 4.749 4.320 0.004 0.000 0.211 225 A C 1.956 179.533 177.584 -0.013 0.000 1.177 225 A CA 1.083 53.112 52.037 -0.013 0.000 0.759 225 A CB -0.099 18.891 19.000 -0.016 0.000 0.857 225 A HN 1.276 nan 8.150 nan 0.000 0.468 226 G N -1.192 107.602 108.800 -0.009 0.000 2.147 226 G HA2 -0.149 3.813 3.960 0.004 0.000 0.244 226 G HA3 -0.149 3.813 3.960 0.004 0.000 0.244 226 G C 0.004 174.899 174.900 -0.008 0.000 1.005 226 G CA 0.274 45.369 45.100 -0.008 0.000 0.713 226 G HN 0.919 nan 8.290 nan 0.000 0.515 227 V N -0.265 119.644 119.914 -0.008 0.000 2.628 227 V HA 0.982 5.105 4.120 0.004 0.000 0.306 227 V C 0.670 176.765 176.094 0.001 0.000 1.045 227 V CA 0.375 62.671 62.300 -0.007 0.000 0.905 227 V CB 1.666 33.480 31.823 -0.015 0.000 0.997 227 V HN 1.683 nan 8.190 nan 0.000 0.436 228 G N 2.559 111.361 108.800 0.004 0.000 2.358 228 G HA2 0.436 4.398 3.960 0.004 0.000 0.303 228 G HA3 0.436 4.398 3.960 0.004 0.000 0.303 228 G C -2.063 172.835 174.900 -0.003 0.000 1.537 228 G CA -0.505 44.598 45.100 0.005 0.000 0.928 228 G HN 0.626 nan 8.290 nan 0.000 0.656 229 V N 1.654 121.562 119.914 -0.010 0.000 2.483 229 V HA 0.528 4.650 4.120 0.004 0.000 0.297 229 V C -2.117 173.946 176.094 -0.052 0.000 1.027 229 V CA -1.519 60.766 62.300 -0.026 0.000 0.855 229 V CB 2.092 33.903 31.823 -0.022 0.000 0.995 229 V HN 0.643 nan 8.190 nan 0.000 0.424 230 P HA 0.012 nan 4.420 nan 0.000 0.264 230 P C 0.568 177.761 177.300 -0.179 0.000 1.183 230 P CA 0.280 63.312 63.100 -0.112 0.000 0.763 230 P CB 0.677 32.318 31.700 -0.099 0.000 0.807 231 Q N 3.446 123.072 119.800 -0.290 0.000 2.096 231 Q HA -0.170 4.173 4.340 0.004 0.000 0.204 231 Q C 1.635 177.402 176.000 -0.389 0.000 0.982 231 Q CA 1.893 57.468 55.803 -0.381 0.000 0.850 231 Q CB -0.546 27.810 28.738 -0.637 0.000 0.901 231 Q HN 0.376 nan 8.270 nan 0.000 0.422 232 I N -0.023 120.267 120.570 -0.468 0.000 2.226 232 I HA -0.240 3.933 4.170 0.004 0.000 0.245 232 I C 1.924 177.940 176.117 -0.169 0.000 1.100 232 I CA 1.727 62.830 61.300 -0.329 0.000 1.374 232 I CB -1.504 36.273 38.000 -0.371 0.000 1.057 232 I HN 0.276 nan 8.210 nan 0.000 0.413 233 T N 1.129 115.602 114.554 -0.134 0.000 2.857 233 T HA -0.015 4.337 4.350 0.004 0.000 0.266 233 T C 2.094 176.758 174.700 -0.061 0.000 1.048 233 T CA 1.234 63.295 62.100 -0.065 0.000 1.139 233 T CB -0.265 68.575 68.868 -0.047 0.000 0.874 233 T HN 0.413 nan 8.240 nan 0.000 0.455 234 A N 1.443 124.215 122.820 -0.081 0.000 1.877 234 A HA -0.033 4.290 4.320 0.004 0.000 0.216 234 A C 2.277 179.828 177.584 -0.054 0.000 1.186 234 A CA 1.276 53.276 52.037 -0.061 0.000 0.620 234 A CB -0.818 18.144 19.000 -0.063 0.000 0.822 234 A HN 0.516 nan 8.150 nan 0.000 0.443 235 I N -0.905 119.628 120.570 -0.063 0.000 2.226 235 I HA -0.243 3.930 4.170 0.004 0.000 0.245 235 I C 2.534 178.623 176.117 -0.047 0.000 1.100 235 I CA 1.725 62.999 61.300 -0.043 0.000 1.374 235 I CB -0.385 37.601 38.000 -0.023 0.000 1.057 235 I HN 0.434 nan 8.210 nan 0.000 0.413 236 E N 1.100 121.276 120.200 -0.040 0.000 2.110 236 E HA -0.234 4.118 4.350 0.004 0.000 0.193 236 E C 2.159 178.738 176.600 -0.034 0.000 0.988 236 E CA 1.193 57.579 56.400 -0.024 0.000 0.804 236 E CB 0.137 29.846 29.700 0.015 0.000 0.745 236 E HN 0.345 nan 8.360 nan 0.000 0.458 237 K N -0.441 119.939 120.400 -0.034 0.000 2.097 237 K HA -0.106 4.216 4.320 0.004 0.000 0.205 237 K C 2.116 178.690 176.600 -0.044 0.000 1.050 237 K CA 1.255 57.522 56.287 -0.034 0.000 0.938 237 K CB -0.020 32.461 32.500 -0.032 0.000 0.718 237 K HN 0.264 nan 8.250 nan 0.000 0.442 238 C N 0.244 119.513 119.300 -0.050 0.000 2.495 238 C HA 0.066 4.528 4.460 0.004 0.000 0.275 238 C C 2.233 177.183 174.990 -0.067 0.000 1.392 238 C CA 0.303 59.288 59.018 -0.054 0.000 1.766 238 C CB -0.336 27.373 27.740 -0.050 0.000 1.933 238 C HN 0.344 nan 8.230 nan 0.000 0.519 239 S N 1.260 116.904 115.700 -0.092 0.000 2.593 239 S HA -0.043 4.430 4.470 0.004 0.000 0.217 239 S C 1.746 176.264 174.600 -0.136 0.000 0.966 239 S CA 0.823 58.930 58.200 -0.155 0.000 0.914 239 S CB -0.202 62.868 63.200 -0.217 0.000 0.776 239 S HN 0.847 nan 8.310 nan 0.000 0.523 240 S N -0.131 115.520 115.700 -0.082 0.000 2.535 240 S HA 0.193 4.665 4.470 0.004 0.000 0.214 240 S C 1.266 175.841 174.600 -0.042 0.000 0.980 240 S CA -0.105 58.057 58.200 -0.064 0.000 0.907 240 S CB 0.070 63.243 63.200 -0.045 0.000 0.790 240 S HN 0.285 nan 8.310 nan 0.000 0.510 241 V N 0.912 120.815 119.914 -0.018 0.000 3.013 241 V HA 0.382 4.504 4.120 0.004 0.000 0.238 241 V C 2.711 178.877 176.094 0.120 0.000 1.161 241 V CA 0.806 63.137 62.300 0.052 0.000 1.170 241 V CB -0.634 31.229 31.823 0.066 0.000 0.917 241 V HN 0.504 nan 8.190 nan 0.000 0.478 242 A N -0.077 122.774 122.820 0.052 0.000 2.066 242 A HA -0.104 4.218 4.320 0.004 0.000 0.218 242 A C 2.300 179.897 177.584 0.021 0.000 1.157 242 A CA 1.880 53.957 52.037 0.066 0.000 0.670 242 A CB -0.390 18.604 19.000 -0.010 0.000 0.804 242 A HN 0.466 nan 8.150 nan 0.000 0.453 243 S N -0.449 115.207 115.700 -0.072 0.000 2.436 243 S HA 0.013 4.486 4.470 0.004 0.000 0.228 243 S C 2.348 176.905 174.600 -0.072 0.000 1.014 243 S CA 1.421 59.552 58.200 -0.115 0.000 0.950 243 S CB -0.154 62.934 63.200 -0.188 0.000 0.784 243 S HN 0.817 nan 8.310 nan 0.000 0.504 244 K N 0.871 121.212 120.400 -0.099 0.000 2.148 244 K HA 0.122 4.444 4.320 0.004 0.000 0.204 244 K C 0.708 177.087 176.600 -0.369 0.000 1.050 244 K CA 0.911 57.050 56.287 -0.247 0.000 0.942 244 K CB -0.654 31.638 32.500 -0.347 0.000 0.724 244 K HN 0.385 nan 8.250 nan 0.000 0.446 245 F N -1.078 118.858 119.950 -0.024 0.000 2.362 245 F HA 0.514 5.043 4.527 0.002 0.000 0.340 245 F C 1.763 177.563 175.800 -0.001 0.000 1.088 245 F CA -0.731 57.263 58.000 -0.010 0.000 1.096 245 F CB 1.496 40.489 39.000 -0.012 0.000 1.486 245 F HN 0.010 nan 8.300 nan 0.000 0.500 246 G N 1.345 110.290 108.800 0.241 0.000 3.782 246 G HA2 0.342 4.305 3.960 0.004 0.000 0.288 246 G HA3 0.342 4.305 3.960 0.004 0.000 0.288 246 G C -0.516 174.458 174.900 0.123 0.000 1.300 246 G CA -0.009 45.178 45.100 0.145 0.000 1.261 246 G HN 0.157 nan 8.290 nan 0.000 0.591 247 I N 1.296 121.939 120.570 0.122 0.000 2.355 247 I HA 0.331 4.503 4.170 0.004 0.000 0.288 247 I C -2.456 173.700 176.117 0.066 0.000 0.999 247 I CA -3.322 58.022 61.300 0.074 0.000 1.163 247 I CB 1.417 39.437 38.000 0.033 0.000 1.316 247 I HN -0.075 nan 8.210 nan 0.000 0.454 248 P HA 0.309 nan 4.420 nan 0.000 0.274 248 P C -0.481 176.860 177.300 0.068 0.000 1.231 248 P CA -0.339 62.826 63.100 0.108 0.000 0.790 248 P CB 1.039 32.813 31.700 0.125 0.000 0.951 249 I N 3.281 123.896 120.570 0.076 0.000 2.354 249 I HA 0.277 4.449 4.170 0.004 0.000 0.292 249 I C 0.137 176.302 176.117 0.081 0.000 0.989 249 I CA -0.660 60.669 61.300 0.049 0.000 1.188 249 I CB 1.008 39.010 38.000 0.005 0.000 1.342 249 I HN 0.227 nan 8.210 nan 0.000 0.457 250 I N 5.575 126.181 120.570 0.061 0.000 2.312 250 I HA 0.347 4.519 4.170 0.004 0.000 0.290 250 I C 0.624 176.782 176.117 0.067 0.000 1.008 250 I CA -0.166 61.174 61.300 0.068 0.000 1.226 250 I CB 1.451 39.483 38.000 0.054 0.000 1.371 250 I HN 0.592 nan 8.210 nan 0.000 0.468 251 A N 4.515 127.389 122.820 0.089 0.000 2.347 251 A HA 0.424 4.746 4.320 0.004 0.000 0.287 251 A C -0.428 177.218 177.584 0.104 0.000 1.199 251 A CA -0.200 51.901 52.037 0.106 0.000 0.851 251 A CB -0.020 19.074 19.000 0.157 0.000 1.118 251 A HN 0.624 nan 8.150 nan 0.000 0.525 252 D N 1.961 122.416 120.400 0.092 0.000 2.344 252 D HA 0.537 5.179 4.640 0.004 0.000 0.239 252 D C 0.422 176.783 176.300 0.101 0.000 1.064 252 D CA 1.242 55.292 54.000 0.084 0.000 0.829 252 D CB 1.134 41.971 40.800 0.062 0.000 1.129 252 D HN 1.277 nan 8.370 nan 0.000 0.506 253 G N 1.829 110.693 108.800 0.106 0.000 2.731 253 G HA2 0.357 4.319 3.960 0.004 0.000 0.686 253 G HA3 0.357 4.319 3.960 0.004 0.000 0.686 253 G C 0.760 175.775 174.900 0.191 0.000 1.395 253 G CA 0.075 45.244 45.100 0.115 0.000 0.870 253 G HN 1.493 nan 8.290 nan 0.000 0.591 254 G N -0.811 108.088 108.800 0.164 0.000 2.213 254 G HA2 -0.101 3.861 3.960 0.004 0.000 0.236 254 G HA3 -0.101 3.861 3.960 0.004 0.000 0.236 254 G C 0.543 175.495 174.900 0.087 0.000 0.991 254 G CA 0.450 45.708 45.100 0.262 0.000 0.629 254 G HN 1.686 nan 8.290 nan 0.000 0.517 255 I N 1.367 121.885 120.570 -0.087 0.000 2.505 255 I HA 0.321 4.494 4.170 0.004 0.000 0.287 255 I C 1.440 177.385 176.117 -0.287 0.000 1.104 255 I CA 0.522 61.630 61.300 -0.321 0.000 1.387 255 I CB 0.861 38.713 38.000 -0.246 0.000 1.404 255 I HN 0.219 nan 8.210 nan 0.000 0.528 256 R N 4.228 124.481 120.500 -0.411 0.000 2.287 256 R HA 0.208 4.551 4.340 0.004 0.000 0.197 256 R C -0.608 175.192 176.300 -0.834 0.000 0.900 256 R CA 0.367 56.083 56.100 -0.641 0.000 1.052 256 R CB 0.553 30.357 30.300 -0.827 0.000 1.117 256 R HN 0.463 nan 8.270 nan 0.000 0.568 257 Y N -1.343 118.865 120.300 -0.153 0.000 2.605 257 Y HA 0.190 4.743 4.550 0.004 0.000 0.343 257 Y C 1.342 177.155 175.900 -0.145 0.000 1.036 257 Y CA -1.249 56.775 58.100 -0.126 0.000 1.065 257 Y CB 1.451 39.850 38.460 -0.102 0.000 1.288 257 Y HN -0.152 nan 8.280 nan 0.000 0.481 258 S N -1.032 114.709 115.700 0.069 0.000 2.442 258 S HA -0.113 4.359 4.470 0.004 0.000 0.236 258 S C 1.839 176.425 174.600 -0.024 0.000 1.007 258 S CA 1.108 59.304 58.200 -0.007 0.000 0.965 258 S CB -0.822 62.374 63.200 -0.006 0.000 0.773 258 S HN 0.982 nan 8.310 nan 0.000 0.504 259 G N 1.728 110.525 108.800 -0.004 0.000 2.448 259 G HA2 -0.106 3.856 3.960 0.004 0.000 0.218 259 G HA3 -0.106 3.856 3.960 0.004 0.000 0.218 259 G C 1.085 175.948 174.900 -0.061 0.000 1.135 259 G CA 0.750 45.836 45.100 -0.024 0.000 0.784 259 G HN 0.483 nan 8.290 nan 0.000 0.543 260 D N 0.739 121.047 120.400 -0.153 0.000 2.178 260 D HA -0.049 4.593 4.640 0.004 0.000 0.202 260 D C 2.497 178.587 176.300 -0.351 0.000 0.974 260 D CA 0.352 54.090 54.000 -0.435 0.000 0.841 260 D CB -0.006 40.274 40.800 -0.866 0.000 0.953 260 D HN 0.371 nan 8.370 nan 0.000 0.478 261 I N 1.246 121.696 120.570 -0.200 0.000 2.179 261 I HA -0.179 3.994 4.170 0.004 0.000 0.242 261 I C 2.647 178.759 176.117 -0.008 0.000 1.088 261 I CA 1.408 62.657 61.300 -0.086 0.000 1.357 261 I CB -0.549 37.413 38.000 -0.063 0.000 1.051 261 I HN 0.006 nan 8.210 nan 0.000 0.409 262 G N 0.912 109.708 108.800 -0.007 0.000 2.440 262 G HA2 -0.257 3.706 3.960 0.004 0.000 0.218 262 G HA3 -0.257 3.706 3.960 0.004 0.000 0.218 262 G C 1.738 176.683 174.900 0.075 0.000 1.154 262 G CA 0.823 45.942 45.100 0.032 0.000 0.767 262 G HN 0.331 nan 8.290 nan 0.000 0.552 263 K N 0.521 120.970 120.400 0.081 0.000 2.025 263 K HA 0.086 4.408 4.320 0.004 0.000 0.207 263 K C 3.003 179.723 176.600 0.200 0.000 1.049 263 K CA 1.005 57.377 56.287 0.141 0.000 0.933 263 K CB -0.275 32.349 32.500 0.208 0.000 0.714 263 K HN 0.254 nan 8.250 nan 0.000 0.438 264 A N 1.487 124.473 122.820 0.277 0.000 1.908 264 A HA -0.155 4.167 4.320 0.004 0.000 0.218 264 A C 2.151 179.868 177.584 0.221 0.000 1.181 264 A CA 1.399 53.614 52.037 0.298 0.000 0.627 264 A CB -0.717 18.481 19.000 0.331 0.000 0.818 264 A HN 0.162 nan 8.150 nan 0.000 0.445 265 L N -1.011 120.334 121.223 0.203 0.000 2.056 265 L HA -0.143 4.199 4.340 0.004 0.000 0.207 265 L C 3.069 180.164 176.870 0.375 0.000 1.078 265 L CA 0.982 55.979 54.840 0.262 0.000 0.749 265 L CB -0.560 41.585 42.059 0.145 0.000 0.901 265 L HN 0.431 nan 8.230 nan 0.000 0.433 266 A N -0.457 122.523 122.820 0.266 0.000 1.969 266 A HA -0.116 4.206 4.320 0.004 0.000 0.218 266 A C 2.308 180.087 177.584 0.327 0.000 1.169 266 A CA 1.407 53.623 52.037 0.297 0.000 0.635 266 A CB -0.645 18.477 19.000 0.202 0.000 0.810 266 A HN 0.204 nan 8.150 nan 0.000 0.445 267 V N -1.464 118.589 119.914 0.232 0.000 2.548 267 V HA 0.127 4.250 4.120 0.004 0.000 0.249 267 V C 1.936 178.056 176.094 0.044 0.000 1.055 267 V CA 1.883 64.273 62.300 0.151 0.000 1.065 267 V CB 0.057 31.929 31.823 0.082 0.000 0.681 267 V HN 0.856 nan 8.190 nan 0.000 0.462 268 G N -1.751 107.071 108.800 0.036 0.000 3.987 268 G HA2 0.165 4.128 3.960 0.004 0.000 0.220 268 G HA3 0.165 4.128 3.960 0.004 0.000 0.220 268 G C 0.260 175.072 174.900 -0.147 0.000 0.871 268 G CA 0.073 44.974 45.100 -0.333 0.000 0.881 268 G HN 0.660 nan 8.290 nan 0.000 0.674 269 A N 0.775 123.703 122.820 0.181 0.000 2.407 269 A HA 0.716 5.038 4.320 0.004 0.000 0.248 269 A C 1.398 179.267 177.584 0.476 0.000 1.082 269 A CA 1.037 53.215 52.037 0.236 0.000 0.785 269 A CB 0.766 19.876 19.000 0.183 0.000 1.020 269 A HN 0.544 nan 8.150 nan 0.000 0.489 270 S N 0.055 115.991 115.700 0.394 0.000 2.421 270 S HA 0.098 4.571 4.470 0.004 0.000 0.224 270 S C 0.950 175.659 174.600 0.181 0.000 1.035 270 S CA 0.827 59.253 58.200 0.377 0.000 0.953 270 S CB -0.124 63.276 63.200 0.332 0.000 0.810 270 S HN 1.130 nan 8.310 nan 0.000 0.497 271 S N -0.251 115.536 115.700 0.145 0.000 2.661 271 S HA 0.782 5.254 4.470 0.004 0.000 0.285 271 S C -1.112 173.542 174.600 0.089 0.000 1.138 271 S CA -0.757 57.498 58.200 0.093 0.000 0.855 271 S CB 1.959 65.202 63.200 0.070 0.000 1.136 271 S HN 0.049 nan 8.310 nan 0.000 0.484 272 V N 1.703 121.655 119.914 0.065 0.000 2.789 272 V HA 0.670 4.792 4.120 0.004 0.000 0.311 272 V C -1.097 175.023 176.094 0.044 0.000 1.073 272 V CA -0.985 61.352 62.300 0.061 0.000 0.921 272 V CB 1.971 33.823 31.823 0.048 0.000 1.009 272 V HN 1.050 nan 8.190 nan 0.000 0.426 273 M N 6.491 126.121 119.600 0.050 0.000 2.268 273 M HA 0.648 5.131 4.480 0.004 0.000 0.344 273 M C -1.540 174.780 176.300 0.033 0.000 1.106 273 M CA -0.326 55.000 55.300 0.043 0.000 1.010 273 M CB 1.224 33.856 32.600 0.054 0.000 1.649 273 M HN 0.619 nan 8.290 nan 0.000 0.443 274 I N 3.558 124.140 120.570 0.020 0.000 2.533 274 I HA 0.450 4.622 4.170 0.004 0.000 0.290 274 I C 0.353 176.476 176.117 0.010 0.000 1.056 274 I CA -0.304 60.994 61.300 -0.003 0.000 1.057 274 I CB 2.279 40.258 38.000 -0.035 0.000 1.240 274 I HN 0.923 nan 8.210 nan 0.000 0.423 275 G N 1.877 110.685 108.800 0.014 0.000 2.834 275 G HA2 -0.068 3.894 3.960 0.004 0.000 0.204 275 G HA3 -0.068 3.894 3.960 0.004 0.000 0.204 275 G C 1.380 176.179 174.900 -0.169 0.000 1.176 275 G CA 0.818 45.948 45.100 0.050 0.000 0.818 275 G HN 0.572 nan 8.290 nan 0.000 0.638 276 S N 1.058 116.589 115.700 -0.282 0.000 2.382 276 S HA -0.060 4.412 4.470 0.004 0.000 0.228 276 S C 2.314 176.655 174.600 -0.431 0.000 1.027 276 S CA 1.340 59.150 58.200 -0.650 0.000 0.991 276 S CB -0.470 62.511 63.200 -0.364 0.000 0.823 276 S HN 0.319 nan 8.310 nan 0.000 0.469 277 I N 0.623 121.037 120.570 -0.261 0.000 2.676 277 I HA 0.074 4.246 4.170 0.004 0.000 0.259 277 I C 1.492 177.506 176.117 -0.172 0.000 1.194 277 I CA 0.843 62.023 61.300 -0.200 0.000 1.473 277 I CB -0.301 37.606 38.000 -0.155 0.000 1.096 277 I HN 0.245 nan 8.210 nan 0.000 0.443 278 L N 0.389 121.515 121.223 -0.162 0.000 2.741 278 L HA 0.312 4.655 4.340 0.004 0.000 0.237 278 L C 2.193 178.993 176.870 -0.117 0.000 1.178 278 L CA -0.148 54.624 54.840 -0.113 0.000 0.973 278 L CB 0.000 42.023 42.059 -0.061 0.000 1.255 278 L HN 0.121 nan 8.230 nan 0.000 0.498 279 A N 0.189 122.884 122.820 -0.209 0.000 1.878 279 A HA 0.102 4.424 4.320 0.004 0.000 0.213 279 A C 2.018 179.556 177.584 -0.077 0.000 1.192 279 A CA 1.183 53.108 52.037 -0.187 0.000 0.619 279 A CB -0.531 18.152 19.000 -0.528 0.000 0.837 279 A HN 0.353 nan 8.150 nan 0.000 0.446 280 G N 0.429 109.161 108.800 -0.114 0.000 3.383 280 G HA2 0.339 4.302 3.960 0.004 0.000 0.251 280 G HA3 0.339 4.302 3.960 0.004 0.000 0.251 280 G C 0.582 175.410 174.900 -0.120 0.000 1.203 280 G CA 0.646 45.711 45.100 -0.058 0.000 0.852 280 G HN 0.595 nan 8.290 nan 0.000 0.531 281 T N -2.835 111.657 114.554 -0.103 0.000 2.913 281 T HA 0.339 4.692 4.350 0.004 0.000 0.287 281 T C 1.054 175.763 174.700 0.016 0.000 1.008 281 T CA -0.394 61.628 62.100 -0.131 0.000 1.067 281 T CB 2.350 71.157 68.868 -0.101 0.000 0.996 281 T HN -0.002 nan 8.240 nan 0.000 0.513 282 E N 0.820 121.053 120.200 0.055 0.000 2.160 282 E HA -0.158 4.194 4.350 0.004 0.000 0.195 282 E C 1.369 178.021 176.600 0.086 0.000 0.991 282 E CA 1.431 57.945 56.400 0.191 0.000 0.810 282 E CB -0.262 29.551 29.700 0.188 0.000 0.742 282 E HN 0.820 nan 8.360 nan 0.000 0.466 283 E N -0.120 120.099 120.200 0.031 0.000 2.445 283 E HA 0.076 4.429 4.350 0.004 0.000 0.189 283 E C -0.385 176.211 176.600 -0.006 0.000 1.069 283 E CA 0.169 56.568 56.400 -0.002 0.000 0.871 283 E CB 0.328 30.019 29.700 -0.015 0.000 0.991 283 E HN 0.196 nan 8.360 nan 0.000 0.481 284 S N 0.160 115.873 115.700 0.023 0.000 2.554 284 S HA 0.260 4.733 4.470 0.004 0.000 0.278 284 S C -1.737 172.888 174.600 0.042 0.000 1.242 284 S CA -1.423 56.798 58.200 0.035 0.000 1.051 284 S CB 1.280 64.511 63.200 0.051 0.000 0.986 284 S HN -0.106 nan 8.310 nan 0.000 0.502 285 P HA 0.083 nan 4.420 nan 0.000 0.242 285 P C 0.906 178.244 177.300 0.062 0.000 1.198 285 P CA 0.374 63.505 63.100 0.052 0.000 0.756 285 P CB -0.668 31.078 31.700 0.077 0.000 0.911 286 G N 0.234 109.082 108.800 0.080 0.000 2.486 286 G HA2 0.128 4.091 3.960 0.004 0.000 0.272 286 G HA3 0.128 4.091 3.960 0.004 0.000 0.272 286 G C -0.823 174.122 174.900 0.077 0.000 1.426 286 G CA -0.288 44.871 45.100 0.097 0.000 1.058 286 G HN 0.149 nan 8.290 nan 0.000 0.531 287 E N -0.591 119.659 120.200 0.083 0.000 2.260 287 E HA 0.258 4.611 4.350 0.004 0.000 0.266 287 E C -0.347 176.294 176.600 0.068 0.000 0.887 287 E CA -0.717 55.717 56.400 0.057 0.000 0.777 287 E CB 1.027 30.746 29.700 0.031 0.000 1.205 287 E HN 0.539 nan 8.360 nan 0.000 0.414 288 K N 3.146 123.566 120.400 0.035 0.000 2.382 288 K HA 0.193 4.515 4.320 0.004 0.000 0.275 288 K C -0.260 176.350 176.600 0.015 0.000 1.009 288 K CA -0.220 56.070 56.287 0.005 0.000 0.970 288 K CB 1.172 33.596 32.500 -0.126 0.000 0.934 288 K HN 0.423 nan 8.250 nan 0.000 0.479 289 E N 2.822 123.054 120.200 0.053 0.000 2.290 289 E HA 0.192 4.544 4.350 0.004 0.000 0.274 289 E C -1.851 174.807 176.600 0.097 0.000 0.889 289 E CA -0.999 55.443 56.400 0.069 0.000 0.760 289 E CB 1.497 31.255 29.700 0.098 0.000 1.206 289 E HN 0.545 nan 8.360 nan 0.000 0.419 290 L N 6.592 127.851 121.223 0.061 0.000 2.268 290 L HA 0.437 4.779 4.340 0.004 0.000 0.289 290 L C -1.013 175.905 176.870 0.080 0.000 1.064 290 L CA -0.286 54.600 54.840 0.076 0.000 0.824 290 L CB 0.552 42.630 42.059 0.032 0.000 1.202 290 L HN 0.508 nan 8.230 nan 0.000 0.433 291 I N 3.900 124.547 120.570 0.127 0.000 2.465 291 I HA 0.957 5.129 4.170 0.004 0.000 0.291 291 I C 0.690 176.860 176.117 0.088 0.000 1.014 291 I CA 0.492 61.821 61.300 0.049 0.000 1.093 291 I CB 1.610 39.561 38.000 -0.082 0.000 1.267 291 I HN 0.785 nan 8.210 nan 0.000 0.431 292 G N 5.558 114.387 108.800 0.048 0.000 2.889 292 G HA2 -0.399 3.564 3.960 0.004 0.000 0.308 292 G HA3 -0.399 3.564 3.960 0.004 0.000 0.308 292 G C 0.404 175.343 174.900 0.064 0.000 1.248 292 G CA 1.128 46.263 45.100 0.057 0.000 0.982 292 G HN 1.170 nan 8.290 nan 0.000 0.571 293 D N -1.155 119.298 120.400 0.088 0.000 2.348 293 D HA 0.268 4.910 4.640 0.004 0.000 0.283 293 D C 1.201 177.545 176.300 0.073 0.000 1.096 293 D CA 1.356 55.395 54.000 0.066 0.000 0.863 293 D CB -0.350 40.479 40.800 0.049 0.000 1.465 293 D HN 1.022 nan 8.370 nan 0.000 0.515 294 T N -0.602 114.020 114.554 0.114 0.000 2.928 294 T HA 0.628 4.980 4.350 0.004 0.000 0.284 294 T C 0.357 175.117 174.700 0.101 0.000 1.008 294 T CA -0.870 61.271 62.100 0.068 0.000 1.057 294 T CB 1.980 70.844 68.868 -0.008 0.000 1.018 294 T HN -0.059 nan 8.240 nan 0.000 0.493 295 V N 2.111 122.027 119.914 0.004 0.000 2.649 295 V HA 0.370 4.492 4.120 0.004 0.000 0.292 295 V C -0.812 175.256 176.094 -0.045 0.000 1.055 295 V CA -0.535 61.771 62.300 0.010 0.000 1.023 295 V CB -0.126 31.607 31.823 -0.151 0.000 0.992 295 V HN 0.839 nan 8.190 nan 0.000 0.480 296 Y N 2.464 122.796 120.300 0.052 0.000 2.536 296 Y HA 0.624 5.177 4.550 0.004 0.000 0.347 296 Y C 0.236 176.196 175.900 0.101 0.000 1.000 296 Y CA -0.861 57.289 58.100 0.084 0.000 1.051 296 Y CB 2.184 40.684 38.460 0.066 0.000 1.259 296 Y HN 0.489 nan 8.280 nan 0.000 0.468 297 K N 1.058 121.622 120.400 0.272 0.000 2.395 297 K HA 0.342 4.664 4.320 0.004 0.000 0.247 297 K C -1.828 174.934 176.600 0.269 0.000 0.973 297 K CA -1.186 55.247 56.287 0.243 0.000 0.828 297 K CB 2.521 35.142 32.500 0.203 0.000 1.272 297 K HN 0.560 nan 8.250 nan 0.000 0.439 298 Y N 1.125 121.509 120.300 0.140 0.000 2.304 298 Y HA 0.168 4.721 4.550 0.004 0.000 0.328 298 Y C -0.927 175.093 175.900 0.200 0.000 1.123 298 Y CA 0.115 58.297 58.100 0.137 0.000 1.218 298 Y CB 0.583 39.092 38.460 0.082 0.000 1.207 298 Y HN 0.408 nan 8.280 nan 0.000 0.495 299 Y N 6.211 126.409 120.300 -0.170 0.000 2.391 299 Y HA 0.566 5.119 4.550 0.004 0.000 0.341 299 Y C -1.108 174.718 175.900 -0.124 0.000 0.965 299 Y CA -1.462 56.590 58.100 -0.080 0.000 1.067 299 Y CB 0.982 39.397 38.460 -0.075 0.000 1.199 299 Y HN 0.644 nan 8.280 nan 0.000 0.450 300 R N 3.730 123.978 120.500 -0.420 0.000 2.574 300 R HA 0.562 4.904 4.340 0.004 0.000 0.288 300 R C -0.581 175.493 176.300 -0.376 0.000 1.004 300 R CA -0.714 55.236 56.100 -0.250 0.000 0.895 300 R CB 1.367 31.710 30.300 0.071 0.000 1.191 300 R HN 0.957 nan 8.270 nan 0.000 0.444 301 G N 2.803 111.434 108.800 -0.281 0.000 2.527 301 G HA2 0.104 4.066 3.960 0.004 0.000 0.248 301 G HA3 0.104 4.066 3.960 0.004 0.000 0.248 301 G C 0.908 175.740 174.900 -0.112 0.000 1.231 301 G CA -0.492 44.485 45.100 -0.203 0.000 0.838 301 G HN 0.522 nan 8.290 nan 0.000 0.570 302 M N 1.916 121.469 119.600 -0.079 0.000 2.236 302 M HA 0.025 4.507 4.480 0.004 0.000 0.266 302 M C 2.454 178.742 176.300 -0.020 0.000 1.070 302 M CA 1.232 56.510 55.300 -0.037 0.000 1.137 302 M CB -0.649 31.944 32.600 -0.012 0.000 1.378 302 M HN 0.610 nan 8.290 nan 0.000 0.426 303 G N -0.536 108.251 108.800 -0.021 0.000 3.088 303 G HA2 0.054 4.016 3.960 0.004 0.000 0.212 303 G HA3 0.054 4.016 3.960 0.004 0.000 0.212 303 G C 0.679 175.570 174.900 -0.016 0.000 1.173 303 G CA -0.002 45.091 45.100 -0.012 0.000 0.779 303 G HN 0.407 nan 8.290 nan 0.000 0.540 304 S N -0.973 114.711 115.700 -0.026 0.000 2.624 304 S HA 0.188 4.660 4.470 0.004 0.000 0.263 304 S C 1.883 176.479 174.600 -0.007 0.000 1.287 304 S CA -0.499 57.689 58.200 -0.021 0.000 0.990 304 S CB 1.205 64.386 63.200 -0.031 0.000 0.950 304 S HN -0.016 nan 8.310 nan 0.000 0.561 305 V N 3.281 123.195 119.914 0.000 0.000 2.332 305 V HA -0.085 4.038 4.120 0.004 0.000 0.248 305 V C 2.534 178.631 176.094 0.004 0.000 1.055 305 V CA 2.333 64.635 62.300 0.003 0.000 1.038 305 V CB -1.562 30.265 31.823 0.007 0.000 0.651 305 V HN 0.987 nan 8.190 nan 0.000 0.450 306 G N -0.503 108.306 108.800 0.014 0.000 2.404 306 G HA2 -0.131 3.831 3.960 0.004 0.000 0.215 306 G HA3 -0.131 3.831 3.960 0.004 0.000 0.215 306 G C 1.711 176.607 174.900 -0.005 0.000 1.174 306 G CA 0.914 46.018 45.100 0.007 0.000 0.780 306 G HN 0.614 nan 8.290 nan 0.000 0.537 307 A N 0.329 123.147 122.820 -0.004 0.000 2.014 307 A HA 0.217 4.540 4.320 0.004 0.000 0.218 307 A C 2.372 179.956 177.584 -0.000 0.000 1.163 307 A CA 1.225 53.256 52.037 -0.010 0.000 0.652 307 A CB -0.269 18.718 19.000 -0.021 0.000 0.808 307 A HN 0.375 nan 8.150 nan 0.000 0.449 308 M N -0.959 118.641 119.600 -0.000 0.000 2.394 308 M HA -0.072 4.410 4.480 0.004 0.000 0.264 308 M C 1.798 178.100 176.300 0.003 0.000 1.073 308 M CA 1.171 56.474 55.300 0.004 0.000 1.111 308 M CB -0.119 32.483 32.600 0.002 0.000 1.401 308 M HN 0.349 nan 8.290 nan 0.000 0.448 309 K N -0.005 120.393 120.400 -0.002 0.000 2.139 309 K HA 0.073 4.396 4.320 0.004 0.000 0.217 309 K C 1.130 177.726 176.600 -0.007 0.000 1.025 309 K CA 0.639 56.922 56.287 -0.007 0.000 0.947 309 K CB -0.142 32.350 32.500 -0.013 0.000 0.897 309 K HN 0.231 nan 8.250 nan 0.000 0.457 310 S N -0.141 115.550 115.700 -0.014 0.000 2.634 310 S HA 0.487 4.959 4.470 0.004 0.000 0.261 310 S C 0.446 175.048 174.600 0.003 0.000 1.271 310 S CA -0.496 57.694 58.200 -0.015 0.000 0.985 310 S CB 1.398 64.579 63.200 -0.033 0.000 0.968 310 S HN 0.412 nan 8.310 nan 0.000 0.568 311 G N -0.586 108.223 108.800 0.016 0.000 3.183 311 G HA2 0.643 4.605 3.960 0.004 0.000 0.247 311 G HA3 0.643 4.605 3.960 0.004 0.000 0.247 311 G C -0.769 174.170 174.900 0.064 0.000 1.211 311 G CA -0.296 44.836 45.100 0.053 0.000 0.835 311 G HN 0.890 nan 8.290 nan 0.000 0.604 312 S N -2.816 112.960 115.700 0.126 0.000 2.823 312 S HA 0.721 5.194 4.470 0.004 0.000 0.316 312 S C 0.885 175.564 174.600 0.131 0.000 1.116 312 S CA 1.028 59.310 58.200 0.136 0.000 0.911 312 S CB 0.874 64.210 63.200 0.226 0.000 1.276 312 S HN 2.457 nan 8.310 nan 0.000 0.565 313 G N 1.612 110.490 108.800 0.130 0.000 2.557 313 G HA2 -0.190 3.772 3.960 0.004 0.000 0.292 313 G HA3 -0.190 3.772 3.960 0.004 0.000 0.292 313 G C -0.832 174.149 174.900 0.135 0.000 1.162 313 G CA 0.580 45.755 45.100 0.124 0.000 0.964 313 G HN 1.167 nan 8.290 nan 0.000 0.541 314 D N 0.881 121.386 120.400 0.175 0.000 2.362 314 D HA 0.510 5.153 4.640 0.004 0.000 0.247 314 D C 0.870 177.310 176.300 0.234 0.000 1.050 314 D CA -0.641 53.508 54.000 0.247 0.000 0.839 314 D CB 1.073 42.069 40.800 0.327 0.000 1.283 314 D HN 0.908 nan 8.370 nan 0.000 0.477 315 R N 0.962 121.541 120.500 0.131 0.000 3.907 315 R HA 0.185 4.527 4.340 0.004 0.000 0.241 315 R C -0.408 175.703 176.300 -0.315 0.000 1.784 315 R CA 0.051 56.095 56.100 -0.092 0.000 1.509 315 R CB -0.690 29.497 30.300 -0.189 0.000 1.275 315 R HN 0.406 nan 8.270 nan 0.000 0.642 316 Y N -1.381 118.903 120.300 -0.026 0.000 2.441 316 Y HA 0.294 4.846 4.550 0.004 0.000 0.266 316 Y C 0.229 175.862 175.900 -0.444 0.000 1.093 316 Y CA -0.519 57.442 58.100 -0.232 0.000 1.246 316 Y CB 0.856 39.150 38.460 -0.276 0.000 1.262 316 Y HN 0.063 nan 8.280 nan 0.000 0.518 317 F N 0.864 120.898 119.950 0.140 0.000 2.879 317 F HA 0.384 4.914 4.527 0.004 0.000 0.354 317 F C -0.010 175.819 175.800 0.048 0.000 1.291 317 F CA -0.526 57.523 58.000 0.082 0.000 1.238 317 F CB 0.260 39.304 39.000 0.074 0.000 1.005 317 F HN -0.163 nan 8.300 nan 0.000 0.508 318 Q N 0.783 120.659 119.800 0.126 0.000 2.458 318 Q HA 0.240 4.582 4.340 0.004 0.000 0.282 318 Q C 0.019 176.042 176.000 0.039 0.000 1.106 318 Q CA -1.133 54.721 55.803 0.085 0.000 0.814 318 Q CB 2.376 31.156 28.738 0.070 0.000 1.425 318 Q HN 0.267 nan 8.270 nan 0.000 0.437 327 V N 3.848 123.760 119.914 -0.003 0.000 2.649 327 V HA 0.566 4.689 4.120 0.004 0.000 0.292 327 V C -1.965 174.127 176.094 -0.003 0.000 1.055 327 V CA -1.595 60.703 62.300 -0.003 0.000 1.023 327 V CB 1.258 33.078 31.823 -0.004 0.000 0.992 327 V HN 0.715 nan 8.190 nan 0.000 0.480 328 P HA -0.023 nan 4.420 nan 0.000 0.259 328 P C -0.059 177.237 177.300 -0.006 0.000 1.155 328 P CA 0.765 63.862 63.100 -0.005 0.000 0.759 328 P CB 0.200 31.896 31.700 -0.006 0.000 0.753 329 E N 1.055 121.250 120.200 -0.007 0.000 2.562 329 E HA 0.225 4.578 4.350 0.004 0.000 0.214 329 E C 0.752 177.345 176.600 -0.012 0.000 0.979 329 E CA -0.208 56.188 56.400 -0.007 0.000 1.002 329 E CB 0.836 30.535 29.700 -0.001 0.000 1.048 329 E HN 0.546 nan 8.360 nan 0.000 0.488 330 G N 1.364 110.151 108.800 -0.021 0.000 2.642 330 G HA2 0.603 4.565 3.960 0.004 0.000 0.293 330 G HA3 0.603 4.565 3.960 0.004 0.000 0.293 330 G C -0.812 174.063 174.900 -0.041 0.000 1.341 330 G CA -0.794 44.284 45.100 -0.037 0.000 0.916 330 G HN 0.106 nan 8.290 nan 0.000 0.474 331 I N -1.595 118.941 120.570 -0.057 0.000 2.562 331 I HA 0.691 4.864 4.170 0.004 0.000 0.301 331 I C -0.167 175.895 176.117 -0.093 0.000 1.003 331 I CA -1.064 60.203 61.300 -0.055 0.000 1.127 331 I CB 2.296 40.271 38.000 -0.041 0.000 1.304 331 I HN 0.483 nan 8.210 nan 0.000 0.446 332 E N 4.109 124.268 120.200 -0.068 0.000 2.214 332 E HA 0.796 5.148 4.350 0.004 0.000 0.274 332 E C -0.608 175.874 176.600 -0.197 0.000 0.977 332 E CA -0.691 55.645 56.400 -0.106 0.000 0.827 332 E CB 2.257 32.004 29.700 0.078 0.000 1.130 332 E HN 0.973 nan 8.360 nan 0.000 0.394 333 G N 1.231 109.784 108.800 -0.411 0.000 2.731 333 G HA2 0.520 4.482 3.960 0.004 0.000 0.309 333 G HA3 0.520 4.482 3.960 0.004 0.000 0.309 333 G C -1.332 173.221 174.900 -0.578 0.000 1.273 333 G CA -0.990 43.883 45.100 -0.378 0.000 0.798 333 G HN 0.478 nan 8.290 nan 0.000 0.509 334 R N -0.932 119.432 120.500 -0.227 0.000 2.628 334 R HA 0.679 5.022 4.340 0.004 0.000 0.288 334 R C -1.634 174.739 176.300 0.121 0.000 0.980 334 R CA -0.428 55.630 56.100 -0.070 0.000 0.891 334 R CB 2.404 32.693 30.300 -0.019 0.000 1.188 334 R HN 0.395 nan 8.270 nan 0.000 0.450 335 V N 3.537 123.554 119.914 0.171 0.000 2.680 335 V HA 0.322 4.444 4.120 0.004 0.000 0.309 335 V C -0.398 175.722 176.094 0.044 0.000 1.052 335 V CA -0.999 61.361 62.300 0.100 0.000 0.908 335 V CB 1.938 33.750 31.823 -0.018 0.000 1.001 335 V HN 0.701 nan 8.190 nan 0.000 0.431 336 K N 2.854 123.176 120.400 -0.131 0.000 2.489 336 K HA 0.005 4.327 4.320 0.004 0.000 0.278 336 K C -0.606 175.898 176.600 -0.161 0.000 1.000 336 K CA 0.127 56.198 56.287 -0.361 0.000 1.012 336 K CB 0.137 32.466 32.500 -0.285 0.000 0.903 336 K HN 0.596 nan 8.250 nan 0.000 0.485 337 Y N 4.210 124.353 120.300 -0.261 0.000 2.465 337 Y HA 0.050 4.603 4.550 0.004 0.000 0.331 337 Y C 0.077 175.905 175.900 -0.121 0.000 1.102 337 Y CA 0.420 58.436 58.100 -0.140 0.000 1.358 337 Y CB 0.568 38.965 38.460 -0.105 0.000 1.213 337 Y HN 0.617 nan 8.280 nan 0.000 0.525 338 K N 5.203 125.223 120.400 -0.633 0.000 3.084 338 K HA 0.513 4.835 4.320 0.004 0.000 0.210 338 K C 0.615 176.858 176.600 -0.595 0.000 1.137 338 K CA -0.019 55.979 56.287 -0.483 0.000 1.010 338 K CB -0.039 32.299 32.500 -0.270 0.000 0.806 338 K HN 0.938 nan 8.250 nan 0.000 0.460 339 G N 0.951 109.099 108.800 -1.086 0.000 2.569 339 G HA2 -0.356 3.606 3.960 0.004 0.000 0.259 339 G HA3 -0.356 3.606 3.960 0.004 0.000 0.259 339 G C -0.108 174.577 174.900 -0.358 0.000 1.263 339 G CA -0.046 44.692 45.100 -0.604 0.000 0.928 339 G HN 0.712 nan 8.290 nan 0.000 0.572 340 E N -0.473 119.636 120.200 -0.151 0.000 2.408 340 E HA 0.563 4.915 4.350 0.004 0.000 0.259 340 E C 1.642 178.189 176.600 -0.088 0.000 1.110 340 E CA 0.570 56.922 56.400 -0.080 0.000 0.929 340 E CB 0.418 30.093 29.700 -0.043 0.000 0.971 340 E HN 1.048 nan 8.360 nan 0.000 0.438 341 M N 0.964 120.531 119.600 -0.055 0.000 2.099 341 M HA -0.121 4.361 4.480 0.004 0.000 0.262 341 M C 2.447 178.732 176.300 -0.025 0.000 1.067 341 M CA 2.635 57.908 55.300 -0.044 0.000 1.124 341 M CB -0.575 32.010 32.600 -0.026 0.000 1.353 341 M HN 0.898 nan 8.290 nan 0.000 0.410 342 E N -0.035 120.156 120.200 -0.016 0.000 2.097 342 E HA -0.163 4.190 4.350 0.004 0.000 0.196 342 E C 1.915 178.531 176.600 0.026 0.000 1.000 342 E CA 1.774 58.177 56.400 0.006 0.000 0.804 342 E CB -1.888 27.807 29.700 -0.009 0.000 0.740 342 E HN 0.801 nan 8.360 nan 0.000 0.454 343 G N -0.186 108.606 108.800 -0.015 0.000 2.422 343 G HA2 -0.029 3.934 3.960 0.004 0.000 0.218 343 G HA3 -0.029 3.934 3.960 0.004 0.000 0.218 343 G C 1.902 176.829 174.900 0.046 0.000 1.140 343 G CA 1.106 46.202 45.100 -0.007 0.000 0.775 343 G HN 0.460 nan 8.290 nan 0.000 0.545 344 V N 0.569 120.485 119.914 0.003 0.000 2.323 344 V HA -0.123 3.999 4.120 0.004 0.000 0.244 344 V C 2.983 179.088 176.094 0.018 0.000 1.041 344 V CA 1.337 63.632 62.300 -0.008 0.000 1.025 344 V CB -0.235 31.555 31.823 -0.055 0.000 0.656 344 V HN 0.237 nan 8.190 nan 0.000 0.451 345 V N -0.776 119.154 119.914 0.026 0.000 2.407 345 V HA -0.291 3.832 4.120 0.004 0.000 0.248 345 V C 2.228 178.354 176.094 0.053 0.000 1.055 345 V CA 2.239 64.555 62.300 0.027 0.000 1.049 345 V CB -0.919 30.919 31.823 0.025 0.000 0.662 345 V HN 0.640 nan 8.190 nan 0.000 0.455 346 Y N 0.726 121.008 120.300 -0.030 0.000 2.207 346 Y HA -0.266 4.286 4.550 0.004 0.000 0.287 346 Y C 2.794 178.680 175.900 -0.024 0.000 1.156 346 Y CA 2.229 60.314 58.100 -0.026 0.000 1.182 346 Y CB -0.108 38.336 38.460 -0.026 0.000 0.979 346 Y HN 0.181 nan 8.280 nan 0.000 0.521 347 Q N 0.357 120.210 119.800 0.087 0.000 2.083 347 Q HA -0.137 4.206 4.340 0.004 0.000 0.198 347 Q C 2.238 178.209 176.000 -0.048 0.000 0.969 347 Q CA 1.737 57.548 55.803 0.015 0.000 0.838 347 Q CB -0.292 28.478 28.738 0.054 0.000 0.900 347 Q HN 0.637 nan 8.270 nan 0.000 0.436 348 L N -0.254 120.946 121.223 -0.037 0.000 2.027 348 L HA -0.164 4.178 4.340 0.004 0.000 0.206 348 L C 2.566 179.394 176.870 -0.069 0.000 1.074 348 L CA 0.850 55.662 54.840 -0.046 0.000 0.745 348 L CB -0.565 41.469 42.059 -0.041 0.000 0.898 348 L HN 0.014 nan 8.230 nan 0.000 0.433 349 V N 0.312 120.171 119.914 -0.091 0.000 2.343 349 V HA -0.206 3.916 4.120 0.004 0.000 0.247 349 V C 2.617 178.619 176.094 -0.153 0.000 1.051 349 V CA 2.038 64.271 62.300 -0.112 0.000 1.036 349 V CB -1.199 30.555 31.823 -0.116 0.000 0.654 349 V HN 0.579 nan 8.190 nan 0.000 0.451 350 G N -0.234 108.424 108.800 -0.237 0.000 2.448 350 G HA2 -0.149 3.814 3.960 0.004 0.000 0.219 350 G HA3 -0.149 3.814 3.960 0.004 0.000 0.219 350 G C 1.549 176.374 174.900 -0.124 0.000 1.127 350 G CA 0.949 45.901 45.100 -0.246 0.000 0.766 350 G HN 0.598 nan 8.290 nan 0.000 0.552 351 G N 0.334 109.083 108.800 -0.085 0.000 2.408 351 G HA2 -0.049 3.914 3.960 0.004 0.000 0.215 351 G HA3 -0.049 3.914 3.960 0.004 0.000 0.215 351 G C 1.677 176.564 174.900 -0.022 0.000 1.156 351 G CA 0.422 45.500 45.100 -0.037 0.000 0.793 351 G HN 0.390 nan 8.290 nan 0.000 0.535 352 L N -0.065 121.134 121.223 -0.040 0.000 2.056 352 L HA 0.022 4.365 4.340 0.004 0.000 0.207 352 L C 3.201 180.054 176.870 -0.028 0.000 1.078 352 L CA 0.879 55.702 54.840 -0.028 0.000 0.749 352 L CB -0.161 41.874 42.059 -0.040 0.000 0.901 352 L HN 0.185 nan 8.230 nan 0.000 0.433 353 R N -1.166 119.302 120.500 -0.054 0.000 2.081 353 R HA -0.169 4.173 4.340 0.004 0.000 0.235 353 R C 2.471 178.744 176.300 -0.045 0.000 1.131 353 R CA 1.516 57.580 56.100 -0.061 0.000 0.960 353 R CB -0.493 29.753 30.300 -0.089 0.000 0.856 353 R HN 0.266 nan 8.270 nan 0.000 0.436 354 S N 0.347 116.032 115.700 -0.026 0.000 2.368 354 S HA -0.187 4.285 4.470 0.004 0.000 0.224 354 S C 2.211 176.886 174.600 0.125 0.000 1.029 354 S CA 1.339 59.543 58.200 0.008 0.000 0.988 354 S CB -0.386 62.843 63.200 0.048 0.000 0.838 354 S HN 0.569 nan 8.310 nan 0.000 0.462 355 C N 1.661 121.043 119.300 0.136 0.000 2.436 355 C HA 0.001 4.463 4.460 0.004 0.000 0.277 355 C C 2.616 177.691 174.990 0.142 0.000 1.241 355 C CA 1.399 60.522 59.018 0.175 0.000 1.721 355 C CB -1.448 26.337 27.740 0.076 0.000 2.043 355 C HN 0.689 nan 8.230 nan 0.000 0.472 356 M N 0.938 120.571 119.600 0.055 0.000 2.460 356 M HA 0.028 4.510 4.480 0.004 0.000 0.263 356 M C 2.170 178.468 176.300 -0.004 0.000 1.071 356 M CA 1.461 56.772 55.300 0.019 0.000 1.096 356 M CB -0.605 31.982 32.600 -0.021 0.000 1.408 356 M HN 0.699 nan 8.290 nan 0.000 0.463 357 G N -0.461 108.322 108.800 -0.028 0.000 2.404 357 G HA2 -0.208 3.754 3.960 0.004 0.000 0.215 357 G HA3 -0.208 3.754 3.960 0.004 0.000 0.215 357 G C 1.172 176.002 174.900 -0.117 0.000 1.174 357 G CA 0.581 45.612 45.100 -0.116 0.000 0.780 357 G HN 0.368 nan 8.290 nan 0.000 0.537 358 Y N -0.122 120.156 120.300 -0.037 0.000 2.165 358 Y HA -0.032 4.520 4.550 0.004 0.000 0.286 358 Y C 2.332 178.223 175.900 -0.016 0.000 1.155 358 Y CA 0.574 58.659 58.100 -0.024 0.000 1.164 358 Y CB -0.044 38.410 38.460 -0.010 0.000 0.978 358 Y HN 0.076 nan 8.280 nan 0.000 0.513 359 L N -0.543 120.770 121.223 0.150 0.000 2.627 359 L HA 0.217 4.559 4.340 0.004 0.000 0.232 359 L C 1.545 178.440 176.870 0.041 0.000 1.150 359 L CA 0.780 55.677 54.840 0.095 0.000 0.917 359 L CB -0.702 41.413 42.059 0.093 0.000 1.104 359 L HN 0.303 nan 8.230 nan 0.000 0.445 360 G N -0.301 108.495 108.800 -0.007 0.000 2.321 360 G HA2 -0.318 3.645 3.960 0.004 0.000 0.287 360 G HA3 -0.318 3.645 3.960 0.004 0.000 0.287 360 G C 0.458 175.334 174.900 -0.040 0.000 1.018 360 G CA 0.690 45.754 45.100 -0.061 0.000 0.855 360 G HN 0.425 nan 8.290 nan 0.000 0.507 361 S N -0.795 114.887 115.700 -0.030 0.000 2.437 361 S HA 0.750 5.223 4.470 0.004 0.000 0.305 361 S C 1.140 175.707 174.600 -0.055 0.000 1.109 361 S CA 0.532 58.711 58.200 -0.034 0.000 1.099 361 S CB 1.464 64.649 63.200 -0.026 0.000 1.004 361 S HN 1.392 nan 8.310 nan 0.000 0.475 362 A N 3.727 126.512 122.820 -0.059 0.000 2.147 362 A HA 0.429 4.751 4.320 0.004 0.000 0.211 362 A C 0.830 178.367 177.584 -0.078 0.000 1.160 362 A CA 0.549 52.548 52.037 -0.065 0.000 0.781 362 A CB -0.219 18.748 19.000 -0.055 0.000 0.842 362 A HN 1.141 nan 8.150 nan 0.000 0.475 363 S N -2.160 113.481 115.700 -0.098 0.000 2.618 363 S HA 0.600 5.073 4.470 0.004 0.000 0.277 363 S C 0.521 174.992 174.600 -0.216 0.000 1.138 363 S CA -0.499 57.618 58.200 -0.138 0.000 0.844 363 S CB 0.638 63.761 63.200 -0.127 0.000 1.127 363 S HN 0.063 nan 8.310 nan 0.000 0.474 364 I N 1.129 121.513 120.570 -0.310 0.000 2.361 364 I HA -0.050 4.122 4.170 0.004 0.000 0.251 364 I C 3.157 178.732 176.117 -0.904 0.000 1.133 364 I CA 1.899 62.869 61.300 -0.550 0.000 1.413 364 I CB -0.885 36.786 38.000 -0.548 0.000 1.073 364 I HN 0.967 nan 8.210 nan 0.000 0.424 365 E N 0.935 120.745 120.200 -0.649 0.000 2.110 365 E HA -0.293 4.059 4.350 0.004 0.000 0.193 365 E C 2.035 178.532 176.600 -0.171 0.000 0.988 365 E CA 1.591 57.734 56.400 -0.429 0.000 0.804 365 E CB -0.727 28.867 29.700 -0.178 0.000 0.745 365 E HN 0.674 nan 8.360 nan 0.000 0.458 366 E N -0.925 119.184 120.200 -0.151 0.000 2.208 366 E HA -0.054 4.298 4.350 0.004 0.000 0.193 366 E C 2.077 178.657 176.600 -0.034 0.000 0.988 366 E CA 0.731 57.097 56.400 -0.055 0.000 0.828 366 E CB -0.037 29.633 29.700 -0.051 0.000 0.763 366 E HN 0.411 nan 8.360 nan 0.000 0.478 367 L N 0.227 121.380 121.223 -0.116 0.000 2.093 367 L HA -0.129 4.213 4.340 0.004 0.000 0.208 367 L C 1.683 178.624 176.870 0.118 0.000 1.085 367 L CA 1.367 56.180 54.840 -0.044 0.000 0.755 367 L CB -0.393 41.591 42.059 -0.125 0.000 0.904 367 L HN 0.287 nan 8.230 nan 0.000 0.435 368 W N 0.255 121.579 121.300 0.039 0.000 2.425 368 W HA -0.058 4.605 4.660 0.004 0.000 0.277 368 W C 2.633 179.174 176.519 0.036 0.000 1.231 368 W CA 1.700 59.069 57.345 0.041 0.000 1.248 368 W CB -1.237 28.244 29.460 0.035 0.000 1.117 368 W HN 0.270 nan 8.180 nan 0.000 0.568 369 K N 0.678 121.220 120.400 0.237 0.000 2.243 369 K HA -0.036 4.286 4.320 0.004 0.000 0.201 369 K C 1.721 178.387 176.600 0.110 0.000 1.051 369 K CA 1.070 57.447 56.287 0.149 0.000 0.970 369 K CB -0.339 32.227 32.500 0.109 0.000 0.755 369 K HN 0.189 nan 8.250 nan 0.000 0.465 370 K N 0.575 121.040 120.400 0.108 0.000 2.425 370 K HA 0.085 4.408 4.320 0.004 0.000 0.201 370 K C 0.564 177.221 176.600 0.095 0.000 1.128 370 K CA 0.452 56.792 56.287 0.088 0.000 1.000 370 K CB 0.960 33.505 32.500 0.074 0.000 0.961 370 K HN 0.411 nan 8.250 nan 0.000 0.555 371 S N 1.577 117.350 115.700 0.122 0.000 2.572 371 S HA 0.246 4.718 4.470 0.004 0.000 0.279 371 S C 0.056 174.726 174.600 0.117 0.000 1.341 371 S CA -0.487 57.794 58.200 0.135 0.000 1.043 371 S CB 1.028 64.337 63.200 0.181 0.000 0.887 371 S HN 0.169 nan 8.310 nan 0.000 0.516 372 S N 1.454 117.221 115.700 0.112 0.000 2.535 372 S HA 0.631 5.103 4.470 0.004 0.000 0.272 372 S C -1.114 173.549 174.600 0.105 0.000 1.149 372 S CA -1.077 57.151 58.200 0.047 0.000 0.888 372 S CB 0.561 63.757 63.200 -0.008 0.000 1.110 372 S HN 1.211 nan 8.310 nan 0.000 0.463 373 Y N 0.204 120.525 120.300 0.035 0.000 2.524 373 Y HA 0.856 5.408 4.550 0.004 0.000 0.344 373 Y C -0.480 175.432 175.900 0.020 0.000 1.012 373 Y CA -1.578 56.539 58.100 0.029 0.000 1.068 373 Y CB 1.046 39.528 38.460 0.035 0.000 1.249 373 Y HN 0.722 nan 8.280 nan 0.000 0.468 374 V N -0.589 119.448 119.914 0.206 0.000 2.612 374 V HA 0.493 4.615 4.120 0.004 0.000 0.301 374 V C -0.169 176.055 176.094 0.216 0.000 1.046 374 V CA -1.018 61.362 62.300 0.133 0.000 0.946 374 V CB 1.550 33.415 31.823 0.071 0.000 1.003 374 V HN 0.973 nan 8.190 nan 0.000 0.459 375 E N 2.380 122.676 120.200 0.159 0.000 2.331 375 E HA 0.489 4.841 4.350 0.004 0.000 0.272 375 E C -1.228 175.420 176.600 0.079 0.000 1.036 375 E CA -0.570 55.914 56.400 0.140 0.000 0.864 375 E CB 1.284 31.051 29.700 0.112 0.000 1.035 375 E HN 0.650 nan 8.360 nan 0.000 0.408 376 I N 2.507 123.114 120.570 0.061 0.000 2.969 376 I HA 0.155 4.327 4.170 0.004 0.000 0.307 376 I C 0.777 176.912 176.117 0.030 0.000 1.149 376 I CA -0.247 61.077 61.300 0.039 0.000 1.008 376 I CB 1.955 39.975 38.000 0.033 0.000 1.232 376 I HN 0.839 nan 8.210 nan 0.000 0.435 377 T N 1.518 116.085 114.554 0.023 0.000 2.437 377 T HA 0.389 4.741 4.350 0.004 0.000 0.186 377 T C 0.444 175.154 174.700 0.017 0.000 0.692 377 T CA 0.091 62.203 62.100 0.019 0.000 1.890 377 T CB 0.737 69.615 68.868 0.016 0.000 3.035 377 T HN 0.623 nan 8.240 nan 0.000 0.386 378 T N 0.000 114.562 114.554 0.013 0.000 3.816 378 T HA 0.000 4.352 4.350 0.004 0.000 0.228 378 T CA 0.000 62.107 62.100 0.011 0.000 1.349 378 T CB 0.000 68.876 68.868 0.014 0.000 0.612 378 T HN 0.000 nan 8.240 nan 0.000 0.658