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 3iqf_1_E DATA FIRST_RESID 2 DATA SEQUENCE TVAKAIFIKC GNLGTSMMMD MLLDERADRE DVEFRVVGTS VKMDPECVEA DATA SEQUENCE AVEMALDIAE DFEPDFIVYG GPNPAAPGPS KAREMLADSE YPAVIIGDAP DATA SEQUENCE GLKVKDEMEE QGLGYILVKP DAMLGARREF LDPVEMAIYN ADLMKVLAAT DATA SEQUENCE GVFRVVQEAF DELIEKAKED EISENDLPKL VIDRNTLLER EEFENPYAMV DATA SEQUENCE KAMAALEIAE NVADVSVEGC FVEQDKERYV PIVASAHEMM RKAAELADEA DATA SEQUENCE RELEKSNDAV LRTPHAPDGK VLSKRKFMED PE 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 0.000 174.682 174.700 -0.031 0.000 1.109 2 T CA 0.000 62.087 62.100 -0.021 0.000 1.349 2 T CB 0.000 68.864 68.868 -0.007 0.000 0.612 3 V N 4.622 124.506 119.914 -0.051 0.000 2.357 3 V HA 0.816 4.939 4.120 0.005 0.000 0.284 3 V C 0.865 176.907 176.094 -0.086 0.000 1.018 3 V CA -0.623 61.630 62.300 -0.077 0.000 0.841 3 V CB 1.210 32.973 31.823 -0.100 0.000 0.991 3 V HN 1.144 nan 8.190 nan 0.000 0.437 4 A N 5.670 128.452 122.820 -0.063 0.000 2.363 4 A HA 0.654 4.976 4.320 0.005 0.000 0.270 4 A C 0.042 177.556 177.584 -0.117 0.000 1.121 4 A CA -0.324 51.690 52.037 -0.038 0.000 0.800 4 A CB 0.360 19.406 19.000 0.077 0.000 1.052 4 A HN 0.814 nan 8.150 nan 0.000 0.493 5 K N 0.688 120.982 120.400 -0.177 0.000 2.324 5 K HA 0.708 5.030 4.320 0.005 0.000 0.253 5 K C -0.710 175.746 176.600 -0.240 0.000 0.932 5 K CA -0.343 55.802 56.287 -0.237 0.000 0.799 5 K CB 2.380 34.504 32.500 -0.626 0.000 1.154 5 K HN 0.862 nan 8.250 nan 0.000 0.425 6 A N 3.007 125.829 122.820 0.003 0.000 2.572 6 A HA 0.672 4.995 4.320 0.005 0.000 0.295 6 A C -1.209 176.351 177.584 -0.040 0.000 1.072 6 A CA -0.771 51.035 52.037 -0.384 0.000 0.691 6 A CB 0.919 19.244 19.000 -1.125 0.000 1.291 6 A HN 0.676 nan 8.150 nan 0.000 0.404 7 I N 1.029 121.452 120.570 -0.244 0.000 2.404 7 I HA 0.444 4.617 4.170 0.005 0.000 0.293 7 I C -1.255 174.651 176.117 -0.353 0.000 0.992 7 I CA -0.302 60.898 61.300 -0.166 0.000 1.149 7 I CB 1.507 39.429 38.000 -0.130 0.000 1.315 7 I HN 0.538 nan 8.210 nan 0.000 0.446 8 F N 6.211 126.073 119.950 -0.147 0.000 2.436 8 F HA 0.551 5.081 4.527 0.004 0.000 0.340 8 F C 0.089 175.828 175.800 -0.103 0.000 1.113 8 F CA -0.492 57.420 58.000 -0.147 0.000 1.022 8 F CB 1.313 40.169 39.000 -0.241 0.000 1.128 8 F HN 0.159 nan 8.300 nan 0.000 0.466 9 I N 3.933 124.549 120.570 0.076 0.000 2.406 9 I HA 0.384 4.557 4.170 0.005 0.000 0.290 9 I C -0.751 175.293 176.117 -0.121 0.000 0.999 9 I CA -0.745 60.576 61.300 0.035 0.000 1.124 9 I CB 1.627 39.728 38.000 0.168 0.000 1.289 9 I HN 0.457 nan 8.210 nan 0.000 0.441 10 K N 5.962 126.298 120.400 -0.107 0.000 2.559 10 K HA 0.589 4.912 4.320 0.005 0.000 0.249 10 K C -1.622 174.910 176.600 -0.114 0.000 0.958 10 K CA -0.492 55.694 56.287 -0.168 0.000 0.901 10 K CB 1.779 34.222 32.500 -0.095 0.000 1.124 10 K HN 0.555 nan 8.250 nan 0.000 0.437 11 C N 2.097 121.299 119.300 -0.165 0.000 2.396 11 C HA 0.802 5.265 4.460 0.005 0.000 0.321 11 C C 0.815 175.806 174.990 0.003 0.000 1.233 11 C CA -0.487 58.529 59.018 -0.004 0.000 1.440 11 C CB 0.330 28.167 27.740 0.160 0.000 2.110 11 C HN 1.117 nan 8.230 nan 0.000 0.473 12 G N 3.757 112.572 108.800 0.024 0.000 2.741 12 G HA2 -0.077 3.886 3.960 0.005 0.000 0.222 12 G HA3 -0.077 3.886 3.960 0.005 0.000 0.222 12 G C -1.034 173.872 174.900 0.011 0.000 1.364 12 G CA -0.221 44.898 45.100 0.031 0.000 0.866 12 G HN 0.952 nan 8.290 nan 0.000 0.555 13 N N -1.339 117.378 118.700 0.028 0.000 2.397 13 N HA 0.683 5.426 4.740 0.005 0.000 0.291 13 N C -1.133 174.413 175.510 0.059 0.000 1.065 13 N CA -0.681 52.388 53.050 0.032 0.000 0.884 13 N CB 1.432 39.942 38.487 0.038 0.000 1.551 13 N HN 0.606 nan 8.380 nan 0.000 0.487 14 L N 1.525 122.785 121.223 0.062 0.000 2.341 14 L HA 0.627 4.970 4.340 0.005 0.000 0.267 14 L C 1.680 178.619 176.870 0.116 0.000 1.009 14 L CA -0.358 54.541 54.840 0.098 0.000 0.819 14 L CB 1.635 43.752 42.059 0.095 0.000 1.323 14 L HN 0.776 nan 8.230 nan 0.000 0.425 15 G N 0.407 109.298 108.800 0.152 0.000 2.440 15 G HA2 -0.225 3.738 3.960 0.005 0.000 0.218 15 G HA3 -0.225 3.738 3.960 0.005 0.000 0.218 15 G C 1.017 176.088 174.900 0.285 0.000 1.154 15 G CA 1.512 46.732 45.100 0.200 0.000 0.767 15 G HN 0.653 nan 8.290 nan 0.000 0.552 16 T N 1.227 115.947 114.554 0.278 0.000 2.857 16 T HA -0.105 4.248 4.350 0.005 0.000 0.266 16 T C 2.884 177.642 174.700 0.098 0.000 1.048 16 T CA 1.726 64.003 62.100 0.296 0.000 1.139 16 T CB -0.295 68.748 68.868 0.291 0.000 0.874 16 T HN 0.529 nan 8.240 nan 0.000 0.455 17 S N 1.473 117.216 115.700 0.072 0.000 2.406 17 S HA 0.006 4.479 4.470 0.005 0.000 0.228 17 S C 2.104 176.667 174.600 -0.062 0.000 1.020 17 S CA 0.714 58.916 58.200 0.002 0.000 0.965 17 S CB -0.578 62.609 63.200 -0.021 0.000 0.798 17 S HN 0.418 nan 8.310 nan 0.000 0.488 18 M N 0.065 119.645 119.600 -0.033 0.000 2.159 18 M HA 0.090 4.572 4.480 0.005 0.000 0.263 18 M C 1.668 177.885 176.300 -0.138 0.000 1.063 18 M CA 1.448 56.712 55.300 -0.060 0.000 1.110 18 M CB -0.109 32.493 32.600 0.003 0.000 1.374 18 M HN 0.272 nan 8.290 nan 0.000 0.411 19 M N -0.374 119.111 119.600 -0.193 0.000 2.414 19 M HA 0.078 4.560 4.480 0.005 0.000 0.251 19 M C 1.901 177.949 176.300 -0.420 0.000 1.116 19 M CA 0.371 55.471 55.300 -0.334 0.000 1.056 19 M CB -0.269 32.013 32.600 -0.530 0.000 1.388 19 M HN 0.490 nan 8.290 nan 0.000 0.487 20 M N 0.671 120.050 119.600 -0.368 0.000 2.073 20 M HA -0.227 4.256 4.480 0.005 0.000 0.258 20 M C 1.395 177.313 176.300 -0.637 0.000 1.070 20 M CA 2.379 57.464 55.300 -0.360 0.000 1.103 20 M CB -1.339 31.177 32.600 -0.140 0.000 1.321 20 M HN 0.145 nan 8.290 nan 0.000 0.405 21 D N 0.781 120.549 120.400 -1.054 0.000 2.144 21 D HA -0.177 4.466 4.640 0.005 0.000 0.200 21 D C 1.936 177.883 176.300 -0.588 0.000 0.978 21 D CA 1.612 54.778 54.000 -1.391 0.000 0.833 21 D CB -0.578 39.216 40.800 -1.676 0.000 0.961 21 D HN 0.545 nan 8.370 nan 0.000 0.470 22 M N 0.092 119.449 119.600 -0.406 0.000 2.319 22 M HA 0.025 4.508 4.480 0.005 0.000 0.265 22 M C 2.340 178.555 176.300 -0.141 0.000 1.068 22 M CA 0.708 55.881 55.300 -0.211 0.000 1.118 22 M CB -0.119 32.371 32.600 -0.182 0.000 1.395 22 M HN -0.046 nan 8.290 nan 0.000 0.435 23 L N -0.036 121.075 121.223 -0.188 0.000 2.362 23 L HA -0.142 4.201 4.340 0.005 0.000 0.219 23 L C 1.862 178.776 176.870 0.072 0.000 1.134 23 L CA 0.618 55.410 54.840 -0.079 0.000 0.807 23 L CB -0.433 41.544 42.059 -0.137 0.000 0.927 23 L HN 0.371 nan 8.230 nan 0.000 0.447 24 L N -1.254 119.972 121.223 0.004 0.000 2.529 24 L HA 0.108 4.451 4.340 0.005 0.000 0.223 24 L C 0.192 176.959 176.870 -0.172 0.000 1.113 24 L CA 0.265 55.115 54.840 0.016 0.000 0.861 24 L CB 0.069 42.188 42.059 0.100 0.000 1.012 24 L HN 0.120 nan 8.230 nan 0.000 0.461 25 D N 0.144 120.518 120.400 -0.042 0.000 2.978 25 D HA -0.021 4.622 4.640 0.005 0.000 0.268 25 D C 1.250 177.554 176.300 0.007 0.000 1.252 25 D CA 0.002 53.965 54.000 -0.061 0.000 0.771 25 D CB 0.555 41.330 40.800 -0.042 0.000 1.361 25 D HN 0.127 nan 8.370 nan 0.000 0.558 26 E N 0.719 120.959 120.200 0.067 0.000 2.265 26 E HA -0.158 4.195 4.350 0.005 0.000 0.196 26 E C 0.679 177.297 176.600 0.031 0.000 0.996 26 E CA 0.696 57.127 56.400 0.052 0.000 0.832 26 E CB 0.104 29.856 29.700 0.085 0.000 0.756 26 E HN 0.393 nan 8.360 nan 0.000 0.491 27 R N -0.319 120.200 120.500 0.031 0.000 2.565 27 R HA 0.391 4.734 4.340 0.005 0.000 0.347 27 R C 0.458 176.757 176.300 -0.001 0.000 1.010 27 R CA 0.344 56.452 56.100 0.014 0.000 1.126 27 R CB 0.778 31.089 30.300 0.019 0.000 1.331 27 R HN 0.193 nan 8.270 nan 0.000 0.552 28 A N 2.448 125.262 122.820 -0.011 0.000 2.832 28 A HA -0.219 4.104 4.320 0.005 0.000 0.280 28 A C 0.601 178.165 177.584 -0.033 0.000 1.464 28 A CA 1.587 53.607 52.037 -0.029 0.000 0.804 28 A CB -1.666 17.319 19.000 -0.025 0.000 1.020 28 A HN 0.613 nan 8.150 nan 0.000 0.563 29 D N -1.444 118.941 120.400 -0.025 0.000 2.433 29 D HA 0.137 4.780 4.640 0.005 0.000 0.211 29 D C 0.540 176.821 176.300 -0.033 0.000 1.114 29 D CA -0.134 53.852 54.000 -0.023 0.000 0.837 29 D CB -0.120 40.676 40.800 -0.006 0.000 0.984 29 D HN 0.614 nan 8.370 nan 0.000 0.505 30 R N 1.013 121.479 120.500 -0.057 0.000 2.449 30 R HA 0.166 4.509 4.340 0.005 0.000 0.296 30 R C 0.395 176.641 176.300 -0.090 0.000 1.047 30 R CA 0.272 56.326 56.100 -0.077 0.000 1.018 30 R CB 0.736 30.955 30.300 -0.136 0.000 0.962 30 R HN 0.223 nan 8.270 nan 0.000 0.428 31 E N 1.177 121.337 120.200 -0.066 0.000 2.481 31 E HA -0.069 4.284 4.350 0.005 0.000 0.198 31 E C 0.182 176.736 176.600 -0.076 0.000 1.027 31 E CA 0.203 56.563 56.400 -0.066 0.000 0.900 31 E CB 0.432 30.107 29.700 -0.042 0.000 0.993 31 E HN 0.594 nan 8.360 nan 0.000 0.482 32 D N 0.492 120.844 120.400 -0.081 0.000 2.395 32 D HA -0.014 4.629 4.640 0.005 0.000 0.213 32 D C 0.535 176.767 176.300 -0.112 0.000 1.110 32 D CA -0.002 53.956 54.000 -0.071 0.000 0.835 32 D CB 0.298 41.081 40.800 -0.029 0.000 0.965 32 D HN 0.019 nan 8.370 nan 0.000 0.505 33 V N -3.232 116.561 119.914 -0.201 0.000 2.962 33 V HA 0.743 4.866 4.120 0.005 0.000 0.313 33 V C -1.016 174.801 176.094 -0.462 0.000 1.099 33 V CA -0.940 61.138 62.300 -0.369 0.000 0.971 33 V CB 2.481 33.950 31.823 -0.590 0.000 1.028 33 V HN 0.022 nan 8.190 nan 0.000 0.430 34 E N 1.882 121.774 120.200 -0.513 0.000 2.304 34 E HA 0.615 4.968 4.350 0.005 0.000 0.277 34 E C -2.098 174.437 176.600 -0.108 0.000 0.898 34 E CA -0.555 55.649 56.400 -0.327 0.000 0.764 34 E CB 2.288 31.952 29.700 -0.060 0.000 1.216 34 E HN 0.737 nan 8.360 nan 0.000 0.419 35 F N 2.229 122.286 119.950 0.179 0.000 2.546 35 F HA 0.626 5.155 4.527 0.004 0.000 0.320 35 F C 0.463 176.252 175.800 -0.018 0.000 1.076 35 F CA -1.282 56.816 58.000 0.163 0.000 0.928 35 F CB 1.684 40.768 39.000 0.140 0.000 1.189 35 F HN 0.106 nan 8.300 nan 0.000 0.465 36 R N 1.378 121.922 120.500 0.073 0.000 2.740 36 R HA 0.752 5.095 4.340 0.005 0.000 0.282 36 R C -1.493 174.811 176.300 0.007 0.000 0.969 36 R CA -1.019 54.984 56.100 -0.161 0.000 0.918 36 R CB 2.385 32.355 30.300 -0.549 0.000 1.175 36 R HN 0.429 nan 8.270 nan 0.000 0.464 37 V N 2.435 122.333 119.914 -0.028 0.000 2.577 37 V HA 0.543 4.666 4.120 0.005 0.000 0.303 37 V C -0.165 175.908 176.094 -0.034 0.000 1.042 37 V CA -0.857 61.444 62.300 0.001 0.000 0.872 37 V CB 1.978 33.775 31.823 -0.043 0.000 0.998 37 V HN 0.624 nan 8.190 nan 0.000 0.423 38 V N 1.325 121.229 119.914 -0.017 0.000 3.078 38 V HA 1.162 5.285 4.120 0.005 0.000 0.311 38 V C -0.029 176.063 176.094 -0.004 0.000 1.138 38 V CA -0.065 62.223 62.300 -0.021 0.000 1.007 38 V CB 1.708 33.516 31.823 -0.025 0.000 1.045 38 V HN 1.379 nan 8.190 nan 0.000 0.432 39 G N 0.644 109.443 108.800 -0.001 0.000 2.349 39 G HA2 0.536 4.499 3.960 0.005 0.000 0.294 39 G HA3 0.536 4.499 3.960 0.005 0.000 0.294 39 G C -0.247 174.661 174.900 0.013 0.000 1.380 39 G CA 0.194 45.300 45.100 0.010 0.000 0.811 39 G HN 1.764 nan 8.290 nan 0.000 0.519 40 T N -2.152 112.416 114.554 0.023 0.000 3.293 40 T HA 0.569 4.922 4.350 0.005 0.000 0.276 40 T C 0.983 175.693 174.700 0.018 0.000 1.003 40 T CA 1.057 63.172 62.100 0.024 0.000 0.916 40 T CB -0.047 68.845 68.868 0.039 0.000 1.134 40 T HN 2.221 nan 8.240 nan 0.000 0.530 41 S N 1.141 116.845 115.700 0.007 0.000 3.790 41 S HA -0.298 4.175 4.470 0.005 0.000 0.628 41 S C 1.455 176.061 174.600 0.011 0.000 2.348 41 S CA 1.996 60.199 58.200 0.004 0.000 3.927 41 S CB -1.449 61.754 63.200 0.005 0.000 0.236 41 S HN 1.529 nan 8.310 nan 0.000 0.953 42 V N 0.309 120.232 119.914 0.015 0.000 3.041 42 V HA 0.338 4.461 4.120 0.005 0.000 0.260 42 V C 0.904 177.017 176.094 0.032 0.000 1.105 42 V CA 1.677 63.989 62.300 0.021 0.000 1.125 42 V CB -0.697 31.137 31.823 0.019 0.000 0.730 42 V HN 0.491 nan 8.190 nan 0.000 0.479 43 K N 2.190 122.610 120.400 0.033 0.000 2.297 43 K HA 0.489 4.812 4.320 0.005 0.000 0.286 43 K C 0.261 176.897 176.600 0.059 0.000 1.053 43 K CA 0.204 56.515 56.287 0.041 0.000 0.940 43 K CB 1.075 33.595 32.500 0.033 0.000 1.019 43 K HN 0.613 nan 8.250 nan 0.000 0.475 44 M N 0.218 119.859 119.600 0.068 0.000 2.848 44 M HA 0.122 4.605 4.480 0.005 0.000 0.420 44 M C -0.487 175.859 176.300 0.076 0.000 1.304 44 M CA -0.769 54.588 55.300 0.095 0.000 0.844 44 M CB 0.373 33.044 32.600 0.118 0.000 1.451 44 M HN 0.299 nan 8.290 nan 0.000 0.511 45 D N 0.906 121.338 120.400 0.054 0.000 2.368 45 D HA 0.142 4.785 4.640 0.005 0.000 0.240 45 D C -2.011 174.309 176.300 0.033 0.000 1.169 45 D CA -0.984 53.039 54.000 0.038 0.000 0.906 45 D CB 0.453 41.271 40.800 0.031 0.000 1.187 45 D HN -0.017 nan 8.370 nan 0.000 0.435 46 P HA -0.204 nan 4.420 nan 0.000 0.216 46 P C 1.235 178.542 177.300 0.013 0.000 1.157 46 P CA 1.525 64.630 63.100 0.008 0.000 0.880 46 P CB 0.204 31.904 31.700 0.001 0.000 0.791 47 E N -1.117 119.093 120.200 0.016 0.000 2.106 47 E HA -0.131 4.222 4.350 0.005 0.000 0.192 47 E C 2.007 178.622 176.600 0.024 0.000 0.984 47 E CA 0.918 57.328 56.400 0.017 0.000 0.806 47 E CB -1.229 28.479 29.700 0.015 0.000 0.750 47 E HN 0.178 nan 8.360 nan 0.000 0.458 48 C N -0.754 118.566 119.300 0.032 0.000 2.432 48 C HA -0.063 4.400 4.460 0.005 0.000 0.277 48 C C 2.672 177.698 174.990 0.060 0.000 1.249 48 C CA 0.681 59.725 59.018 0.043 0.000 1.725 48 C CB -0.915 26.854 27.740 0.048 0.000 2.028 48 C HN 0.221 nan 8.230 nan 0.000 0.477 49 V N 0.633 120.588 119.914 0.069 0.000 2.343 49 V HA -0.233 3.889 4.120 0.005 0.000 0.247 49 V C 2.404 178.532 176.094 0.055 0.000 1.051 49 V CA 2.073 64.430 62.300 0.095 0.000 1.036 49 V CB -0.761 31.096 31.823 0.058 0.000 0.654 49 V HN 0.585 nan 8.190 nan 0.000 0.451 50 E N 0.080 120.295 120.200 0.025 0.000 2.038 50 E HA -0.261 4.092 4.350 0.005 0.000 0.195 50 E C 2.334 178.951 176.600 0.028 0.000 1.000 50 E CA 1.491 57.900 56.400 0.016 0.000 0.803 50 E CB -0.319 29.386 29.700 0.010 0.000 0.750 50 E HN 0.576 nan 8.360 nan 0.000 0.448 51 A N 1.033 123.872 122.820 0.031 0.000 1.917 51 A HA -0.221 4.102 4.320 0.005 0.000 0.219 51 A C 2.330 179.936 177.584 0.037 0.000 1.182 51 A CA 2.066 54.121 52.037 0.029 0.000 0.633 51 A CB -0.782 18.234 19.000 0.027 0.000 0.819 51 A HN 0.389 nan 8.150 nan 0.000 0.448 52 A N -0.657 122.197 122.820 0.056 0.000 1.855 52 A HA 0.007 4.329 4.320 0.005 0.000 0.215 52 A C 2.219 179.846 177.584 0.072 0.000 1.191 52 A CA 1.793 53.873 52.037 0.072 0.000 0.613 52 A CB -1.013 18.059 19.000 0.121 0.000 0.829 52 A HN 0.455 nan 8.150 nan 0.000 0.442 53 V N 0.116 120.076 119.914 0.077 0.000 2.407 53 V HA -0.278 3.845 4.120 0.005 0.000 0.248 53 V C 2.374 178.492 176.094 0.040 0.000 1.055 53 V CA 2.305 64.642 62.300 0.062 0.000 1.049 53 V CB -0.940 30.905 31.823 0.037 0.000 0.662 53 V HN 0.630 nan 8.190 nan 0.000 0.455 54 E N -0.382 119.838 120.200 0.033 0.000 2.077 54 E HA -0.234 4.119 4.350 0.005 0.000 0.193 54 E C 2.278 178.890 176.600 0.019 0.000 0.989 54 E CA 1.560 57.976 56.400 0.027 0.000 0.800 54 E CB -0.231 29.483 29.700 0.023 0.000 0.746 54 E HN 0.514 nan 8.360 nan 0.000 0.452 55 M N 0.141 119.750 119.600 0.015 0.000 2.108 55 M HA -0.220 4.263 4.480 0.005 0.000 0.261 55 M C 2.448 178.739 176.300 -0.015 0.000 1.066 55 M CA 1.501 56.801 55.300 -0.000 0.000 1.107 55 M CB -0.262 32.337 32.600 -0.002 0.000 1.356 55 M HN 0.178 nan 8.290 nan 0.000 0.406 56 A N 0.532 123.346 122.820 -0.011 0.000 1.865 56 A HA -0.159 4.163 4.320 0.005 0.000 0.217 56 A C 2.048 179.604 177.584 -0.047 0.000 1.191 56 A CA 1.500 53.515 52.037 -0.037 0.000 0.623 56 A CB -0.986 18.003 19.000 -0.019 0.000 0.826 56 A HN 0.468 nan 8.150 nan 0.000 0.444 57 L N -0.832 120.387 121.223 -0.006 0.000 2.056 57 L HA -0.181 4.162 4.340 0.005 0.000 0.207 57 L C 2.442 179.338 176.870 0.043 0.000 1.078 57 L CA 1.507 56.365 54.840 0.031 0.000 0.749 57 L CB -0.792 41.313 42.059 0.078 0.000 0.901 57 L HN 0.460 nan 8.230 nan 0.000 0.433 58 D N 0.863 121.280 120.400 0.028 0.000 2.127 58 D HA -0.246 4.397 4.640 0.005 0.000 0.190 58 D C 2.183 178.495 176.300 0.020 0.000 1.000 58 D CA 1.881 55.895 54.000 0.025 0.000 0.839 58 D CB 0.014 40.820 40.800 0.010 0.000 0.955 58 D HN 0.289 nan 8.370 nan 0.000 0.446 59 I N 1.028 121.593 120.570 -0.008 0.000 2.315 59 I HA -0.239 3.934 4.170 0.005 0.000 0.248 59 I C 2.629 178.772 176.117 0.044 0.000 1.117 59 I CA 0.899 62.189 61.300 -0.018 0.000 1.404 59 I CB -0.197 37.741 38.000 -0.103 0.000 1.071 59 I HN -0.027 nan 8.210 nan 0.000 0.419 60 A N 0.164 122.992 122.820 0.013 0.000 1.948 60 A HA -0.297 4.026 4.320 0.005 0.000 0.220 60 A C 2.313 179.975 177.584 0.130 0.000 1.177 60 A CA 1.982 54.023 52.037 0.006 0.000 0.636 60 A CB -0.658 18.191 19.000 -0.251 0.000 0.815 60 A HN 0.485 nan 8.150 nan 0.000 0.449 61 E N -0.512 119.765 120.200 0.129 0.000 2.058 61 E HA -0.246 4.107 4.350 0.005 0.000 0.194 61 E C 1.255 177.922 176.600 0.112 0.000 0.997 61 E CA 1.606 58.085 56.400 0.131 0.000 0.801 61 E CB -0.109 29.648 29.700 0.094 0.000 0.746 61 E HN 0.583 nan 8.360 nan 0.000 0.450 62 D N -0.705 119.759 120.400 0.106 0.000 2.183 62 D HA -0.086 4.557 4.640 0.005 0.000 0.205 62 D C 1.544 177.933 176.300 0.148 0.000 0.962 62 D CA 0.447 54.511 54.000 0.105 0.000 0.849 62 D CB -0.240 40.616 40.800 0.093 0.000 0.978 62 D HN 0.149 nan 8.370 nan 0.000 0.488 63 F N 1.537 121.481 119.950 -0.011 0.000 2.293 63 F HA 0.006 4.536 4.527 0.005 0.000 0.297 63 F C 0.214 176.001 175.800 -0.022 0.000 1.089 63 F CA 0.781 58.764 58.000 -0.029 0.000 1.377 63 F CB 0.155 39.121 39.000 -0.057 0.000 1.051 63 F HN -0.143 nan 8.300 nan 0.000 0.511 64 E N 0.687 120.885 120.200 -0.004 0.000 2.260 64 E HA -0.176 4.177 4.350 0.005 0.000 0.204 64 E C -2.371 174.135 176.600 -0.157 0.000 1.319 64 E CA 0.096 56.480 56.400 -0.027 0.000 0.679 64 E CB -1.899 27.768 29.700 -0.056 0.000 1.158 64 E HN 0.272 nan 8.360 nan 0.000 0.376 65 P HA 0.067 nan 4.420 nan 0.000 0.276 65 P C 0.216 177.492 177.300 -0.040 0.000 1.244 65 P CA -0.170 62.814 63.100 -0.193 0.000 0.801 65 P CB 0.792 32.388 31.700 -0.174 0.000 1.006 66 D N 0.310 120.653 120.400 -0.095 0.000 2.213 66 D HA 0.052 4.695 4.640 0.005 0.000 0.205 66 D C 0.672 177.113 176.300 0.234 0.000 0.961 66 D CA 1.464 55.509 54.000 0.076 0.000 0.853 66 D CB 0.029 40.885 40.800 0.095 0.000 0.967 66 D HN 0.466 nan 8.370 nan 0.000 0.496 67 F N -1.123 118.864 119.950 0.061 0.000 2.711 67 F HA 0.564 5.093 4.527 0.005 0.000 0.313 67 F C -1.494 174.272 175.800 -0.057 0.000 1.141 67 F CA -1.426 56.603 58.000 0.048 0.000 0.941 67 F CB 1.043 40.070 39.000 0.045 0.000 1.349 67 F HN -0.399 nan 8.300 nan 0.000 0.464 68 I N 2.190 122.872 120.570 0.188 0.000 2.509 68 I HA 0.604 4.777 4.170 0.005 0.000 0.293 68 I C -1.177 174.998 176.117 0.096 0.000 1.020 68 I CA -1.318 59.982 61.300 0.001 0.000 1.088 68 I CB 2.202 40.195 38.000 -0.012 0.000 1.267 68 I HN 0.480 nan 8.210 nan 0.000 0.430 69 V N 5.712 125.573 119.914 -0.087 0.000 2.448 69 V HA 0.308 4.431 4.120 0.005 0.000 0.295 69 V C -1.026 175.131 176.094 0.104 0.000 1.025 69 V CA -0.784 61.524 62.300 0.013 0.000 0.859 69 V CB 1.594 33.292 31.823 -0.209 0.000 0.988 69 V HN 0.526 nan 8.190 nan 0.000 0.431 70 Y N 3.126 123.478 120.300 0.088 0.000 2.331 70 Y HA 0.763 5.316 4.550 0.005 0.000 0.338 70 Y C 0.350 176.327 175.900 0.129 0.000 0.992 70 Y CA -0.390 57.766 58.100 0.093 0.000 1.121 70 Y CB 1.740 40.244 38.460 0.074 0.000 1.184 70 Y HN 0.724 nan 8.280 nan 0.000 0.469 71 G N 2.767 111.251 108.800 -0.528 0.000 2.590 71 G HA2 0.646 4.608 3.960 0.005 0.000 0.310 71 G HA3 0.646 4.608 3.960 0.005 0.000 0.310 71 G C -0.838 173.792 174.900 -0.450 0.000 1.347 71 G CA -0.352 44.572 45.100 -0.293 0.000 0.963 71 G HN 1.171 nan 8.290 nan 0.000 0.494 72 G N 1.422 110.122 108.800 -0.166 0.000 2.315 72 G HA2 0.556 4.519 3.960 0.005 0.000 0.294 72 G HA3 0.556 4.519 3.960 0.005 0.000 0.294 72 G C -3.463 171.483 174.900 0.077 0.000 1.300 72 G CA -0.746 44.321 45.100 -0.055 0.000 0.843 72 G HN 0.567 nan 8.290 nan 0.000 0.527 73 P HA 0.202 nan 4.420 nan 0.000 0.269 73 P C 0.134 177.506 177.300 0.120 0.000 1.209 73 P CA 0.215 63.377 63.100 0.103 0.000 0.776 73 P CB 0.426 32.182 31.700 0.093 0.000 0.876 74 N N 2.951 121.707 118.700 0.095 0.000 2.586 74 N HA -0.151 4.592 4.740 0.005 0.000 0.282 74 N C -1.650 173.904 175.510 0.074 0.000 1.171 74 N CA 0.048 53.139 53.050 0.068 0.000 0.733 74 N CB -0.785 37.729 38.487 0.045 0.000 0.910 74 N HN 0.255 nan 8.380 nan 0.000 0.548 75 P HA -0.124 nan 4.420 nan 0.000 0.219 75 P C 0.882 178.188 177.300 0.010 0.000 1.144 75 P CA 1.933 65.071 63.100 0.063 0.000 0.806 75 P CB 0.071 31.802 31.700 0.051 0.000 0.771 76 A N -1.294 121.524 122.820 -0.003 0.000 2.178 76 A HA 0.386 4.709 4.320 0.005 0.000 0.211 76 A C 1.288 178.858 177.584 -0.023 0.000 1.157 76 A CA 0.383 52.407 52.037 -0.023 0.000 0.780 76 A CB -0.792 18.188 19.000 -0.033 0.000 0.828 76 A HN 0.234 nan 8.150 nan 0.000 0.476 77 A N 0.373 123.187 122.820 -0.009 0.000 2.386 77 A HA 0.487 4.810 4.320 0.005 0.000 0.246 77 A C -1.022 176.554 177.584 -0.013 0.000 1.089 77 A CA -0.857 51.173 52.037 -0.011 0.000 0.790 77 A CB -0.062 18.943 19.000 0.009 0.000 1.042 77 A HN 0.154 nan 8.150 nan 0.000 0.497 78 P HA -0.135 nan 4.420 nan 0.000 0.215 78 P C 1.669 178.958 177.300 -0.018 0.000 1.157 78 P CA 2.062 65.152 63.100 -0.016 0.000 0.874 78 P CB 0.022 31.715 31.700 -0.011 0.000 0.790 79 G N 0.362 109.161 108.800 -0.002 0.000 2.484 79 G HA2 -0.173 3.790 3.960 0.005 0.000 0.215 79 G HA3 -0.173 3.790 3.960 0.005 0.000 0.215 79 G C -0.764 174.103 174.900 -0.054 0.000 1.219 79 G CA 1.106 46.205 45.100 -0.001 0.000 0.791 79 G HN 0.243 nan 8.290 nan 0.000 0.550 80 P HA -0.060 nan 4.420 nan 0.000 0.217 80 P C 2.172 179.362 177.300 -0.183 0.000 1.148 80 P CA 1.599 64.608 63.100 -0.151 0.000 0.828 80 P CB -0.058 31.674 31.700 0.053 0.000 0.783 81 S N -0.795 114.850 115.700 -0.093 0.000 2.383 81 S HA -0.151 4.322 4.470 0.005 0.000 0.227 81 S C 1.861 176.405 174.600 -0.092 0.000 1.026 81 S CA 1.332 59.485 58.200 -0.079 0.000 0.981 81 S CB -0.522 62.649 63.200 -0.047 0.000 0.818 81 S HN 0.101 nan 8.310 nan 0.000 0.472 82 K N 2.046 122.388 120.400 -0.095 0.000 2.057 82 K HA 0.119 4.442 4.320 0.005 0.000 0.207 82 K C 2.059 178.583 176.600 -0.127 0.000 1.049 82 K CA 1.225 57.461 56.287 -0.086 0.000 0.931 82 K CB -0.704 31.759 32.500 -0.062 0.000 0.714 82 K HN 0.258 nan 8.250 nan 0.000 0.440 83 A N 0.814 123.491 122.820 -0.239 0.000 1.883 83 A HA -0.204 4.119 4.320 0.005 0.000 0.217 83 A C 2.110 179.560 177.584 -0.223 0.000 1.186 83 A CA 1.779 53.612 52.037 -0.339 0.000 0.624 83 A CB -0.485 17.966 19.000 -0.915 0.000 0.822 83 A HN 0.292 nan 8.150 nan 0.000 0.444 84 R N -0.792 119.588 120.500 -0.200 0.000 2.091 84 R HA -0.156 4.187 4.340 0.005 0.000 0.238 84 R C 2.339 178.612 176.300 -0.045 0.000 1.136 84 R CA 1.489 57.534 56.100 -0.091 0.000 0.959 84 R CB -0.357 29.904 30.300 -0.065 0.000 0.856 84 R HN 0.768 nan 8.270 nan 0.000 0.437 85 E N 0.739 120.909 120.200 -0.051 0.000 2.031 85 E HA -0.214 4.139 4.350 0.005 0.000 0.193 85 E C 2.036 178.627 176.600 -0.015 0.000 0.994 85 E CA 1.405 57.788 56.400 -0.027 0.000 0.800 85 E CB 0.033 29.714 29.700 -0.031 0.000 0.752 85 E HN 0.266 nan 8.360 nan 0.000 0.447 86 M N 0.251 119.838 119.600 -0.023 0.000 2.117 86 M HA -0.168 4.314 4.480 0.005 0.000 0.262 86 M C 2.388 178.703 176.300 0.025 0.000 1.065 86 M CA 1.243 56.543 55.300 0.000 0.000 1.114 86 M CB -0.148 32.448 32.600 -0.007 0.000 1.361 86 M HN 0.169 nan 8.290 nan 0.000 0.408 87 L N -0.457 120.779 121.223 0.020 0.000 2.072 87 L HA -0.114 4.229 4.340 0.005 0.000 0.205 87 L C 2.844 179.753 176.870 0.066 0.000 1.079 87 L CA 0.975 55.852 54.840 0.062 0.000 0.752 87 L CB -0.854 41.242 42.059 0.061 0.000 0.906 87 L HN 0.288 nan 8.230 nan 0.000 0.436 88 A N -0.178 122.665 122.820 0.039 0.000 1.902 88 A HA -0.236 4.087 4.320 0.005 0.000 0.217 88 A C 1.925 179.526 177.584 0.029 0.000 1.181 88 A CA 1.954 54.012 52.037 0.035 0.000 0.623 88 A CB -0.487 18.526 19.000 0.022 0.000 0.818 88 A HN 0.364 nan 8.150 nan 0.000 0.443 89 D N 0.245 120.659 120.400 0.024 0.000 2.219 89 D HA -0.038 4.605 4.640 0.005 0.000 0.205 89 D C 1.506 177.819 176.300 0.021 0.000 0.970 89 D CA 1.058 55.069 54.000 0.018 0.000 0.851 89 D CB -0.243 40.565 40.800 0.014 0.000 0.943 89 D HN 0.563 nan 8.370 nan 0.000 0.488 90 S N 0.686 116.414 115.700 0.046 0.000 2.617 90 S HA 0.028 4.501 4.470 0.005 0.000 0.259 90 S C 1.185 175.773 174.600 -0.020 0.000 1.301 90 S CA -0.542 57.690 58.200 0.053 0.000 0.984 90 S CB 1.231 64.535 63.200 0.174 0.000 0.954 90 S HN 0.239 nan 8.310 nan 0.000 0.572 91 E N -0.653 119.449 120.200 -0.163 0.000 2.502 91 E HA -0.009 4.344 4.350 0.005 0.000 0.194 91 E C -0.813 175.577 176.600 -0.349 0.000 1.062 91 E CA 0.055 56.281 56.400 -0.291 0.000 0.867 91 E CB -0.277 29.188 29.700 -0.392 0.000 0.888 91 E HN 0.719 nan 8.360 nan 0.000 0.510 92 Y N 2.143 122.468 120.300 0.041 0.000 2.327 92 Y HA 0.326 4.878 4.550 0.005 0.000 0.336 92 Y C -2.030 173.913 175.900 0.072 0.000 1.035 92 Y CA -3.126 55.009 58.100 0.059 0.000 1.165 92 Y CB 0.611 39.107 38.460 0.061 0.000 1.181 92 Y HN -0.047 nan 8.280 nan 0.000 0.494 93 P HA 0.192 nan 4.420 nan 0.000 0.264 93 P C -0.931 176.503 177.300 0.223 0.000 1.183 93 P CA 0.246 63.455 63.100 0.181 0.000 0.763 93 P CB 0.632 32.436 31.700 0.174 0.000 0.807 94 A N 2.464 125.376 122.820 0.154 0.000 2.515 94 A HA 0.665 4.988 4.320 0.005 0.000 0.298 94 A C -1.353 176.299 177.584 0.114 0.000 1.059 94 A CA -0.548 51.586 52.037 0.162 0.000 0.698 94 A CB 1.480 20.573 19.000 0.155 0.000 1.289 94 A HN 0.279 nan 8.150 nan 0.000 0.404 95 V N 2.883 122.880 119.914 0.139 0.000 2.588 95 V HA 0.421 4.544 4.120 0.005 0.000 0.304 95 V C -0.820 175.393 176.094 0.199 0.000 1.042 95 V CA -0.552 61.818 62.300 0.117 0.000 0.877 95 V CB 1.654 33.513 31.823 0.060 0.000 0.996 95 V HN 0.705 nan 8.190 nan 0.000 0.425 96 I N 5.745 126.441 120.570 0.210 0.000 2.304 96 I HA 0.381 4.553 4.170 0.005 0.000 0.291 96 I C -0.286 175.978 176.117 0.246 0.000 1.018 96 I CA -0.678 60.781 61.300 0.264 0.000 1.260 96 I CB 1.252 39.395 38.000 0.238 0.000 1.390 96 I HN 0.322 nan 8.210 nan 0.000 0.475 97 I N 6.082 126.798 120.570 0.242 0.000 2.325 97 I HA 0.634 4.807 4.170 0.005 0.000 0.291 97 I C 0.790 177.011 176.117 0.173 0.000 1.019 97 I CA -0.103 61.319 61.300 0.204 0.000 1.302 97 I CB 0.741 38.871 38.000 0.216 0.000 1.401 97 I HN 0.700 nan 8.210 nan 0.000 0.485 98 G N 5.252 114.145 108.800 0.155 0.000 2.911 98 G HA2 0.685 4.648 3.960 0.005 0.000 0.299 98 G HA3 0.685 4.648 3.960 0.005 0.000 0.299 98 G C -1.449 173.516 174.900 0.108 0.000 1.283 98 G CA -0.474 44.703 45.100 0.129 0.000 0.805 98 G HN 0.473 nan 8.290 nan 0.000 0.548 99 D N -1.526 118.927 120.400 0.088 0.000 2.689 99 D HA 0.607 5.250 4.640 0.005 0.000 0.255 99 D C 1.432 177.763 176.300 0.052 0.000 1.113 99 D CA 0.095 54.141 54.000 0.076 0.000 1.115 99 D CB 0.903 41.752 40.800 0.082 0.000 1.334 99 D HN 0.619 nan 8.370 nan 0.000 0.621 100 A N -0.569 122.280 122.820 0.047 0.000 1.933 100 A HA -0.016 4.307 4.320 0.005 0.000 0.218 100 A C -0.540 177.052 177.584 0.014 0.000 1.175 100 A CA 1.552 53.606 52.037 0.029 0.000 0.628 100 A CB -1.830 17.190 19.000 0.033 0.000 0.814 100 A HN 0.527 nan 8.150 nan 0.000 0.444 101 P HA -0.112 nan 4.420 nan 0.000 0.220 101 P C 1.554 178.846 177.300 -0.014 0.000 1.144 101 P CA 1.545 64.646 63.100 0.002 0.000 0.800 101 P CB -0.359 31.347 31.700 0.010 0.000 0.772 102 G N -0.335 108.460 108.800 -0.009 0.000 2.462 102 G HA2 -0.231 3.731 3.960 0.005 0.000 0.220 102 G HA3 -0.231 3.731 3.960 0.005 0.000 0.220 102 G C 1.404 176.249 174.900 -0.092 0.000 1.121 102 G CA 0.324 45.402 45.100 -0.038 0.000 0.758 102 G HN 0.260 nan 8.290 nan 0.000 0.559 103 L N -0.170 121.006 121.223 -0.078 0.000 2.127 103 L HA -0.106 4.237 4.340 0.005 0.000 0.211 103 L C 2.846 179.662 176.870 -0.091 0.000 1.089 103 L CA 1.225 56.006 54.840 -0.098 0.000 0.757 103 L CB -0.206 41.821 42.059 -0.053 0.000 0.899 103 L HN 0.209 nan 8.230 nan 0.000 0.434 104 K N -0.367 119.993 120.400 -0.066 0.000 2.211 104 K HA -0.122 4.201 4.320 0.005 0.000 0.204 104 K C 1.335 177.895 176.600 -0.066 0.000 1.047 104 K CA 1.413 57.666 56.287 -0.057 0.000 0.935 104 K CB -0.042 32.431 32.500 -0.045 0.000 0.728 104 K HN 0.380 nan 8.250 nan 0.000 0.452 105 V N -2.496 117.366 119.914 -0.087 0.000 3.085 105 V HA 0.215 4.338 4.120 0.005 0.000 0.345 105 V C 1.387 177.398 176.094 -0.140 0.000 1.397 105 V CA -0.386 61.861 62.300 -0.088 0.000 1.165 105 V CB 0.327 32.111 31.823 -0.065 0.000 1.153 105 V HN 0.039 nan 8.190 nan 0.000 0.495 106 K N 1.017 121.297 120.400 -0.200 0.000 2.026 106 K HA -0.176 4.146 4.320 0.005 0.000 0.208 106 K C 1.623 178.118 176.600 -0.174 0.000 1.048 106 K CA 2.259 58.337 56.287 -0.349 0.000 0.929 106 K CB -0.008 32.285 32.500 -0.345 0.000 0.713 106 K HN 0.522 nan 8.250 nan 0.000 0.439 107 D N 0.457 120.808 120.400 -0.082 0.000 2.144 107 D HA -0.160 4.483 4.640 0.005 0.000 0.200 107 D C 1.741 178.036 176.300 -0.007 0.000 0.978 107 D CA 0.935 54.923 54.000 -0.020 0.000 0.833 107 D CB -0.057 40.734 40.800 -0.015 0.000 0.961 107 D HN 0.386 nan 8.370 nan 0.000 0.470 108 E N 0.054 120.238 120.200 -0.026 0.000 2.051 108 E HA -0.146 4.206 4.350 0.005 0.000 0.192 108 E C 2.145 178.747 176.600 0.004 0.000 0.991 108 E CA 0.774 57.166 56.400 -0.014 0.000 0.799 108 E CB 0.018 29.703 29.700 -0.027 0.000 0.748 108 E HN 0.188 nan 8.360 nan 0.000 0.449 109 M N 0.071 119.670 119.600 -0.001 0.000 2.159 109 M HA -0.182 4.301 4.480 0.005 0.000 0.263 109 M C 2.141 178.507 176.300 0.110 0.000 1.063 109 M CA 1.386 56.719 55.300 0.055 0.000 1.110 109 M CB -0.123 32.516 32.600 0.066 0.000 1.374 109 M HN 0.042 nan 8.290 nan 0.000 0.411 110 E N 0.416 120.693 120.200 0.128 0.000 2.058 110 E HA -0.262 4.091 4.350 0.005 0.000 0.194 110 E C 1.792 178.431 176.600 0.064 0.000 0.997 110 E CA 1.722 58.196 56.400 0.123 0.000 0.801 110 E CB -0.052 29.718 29.700 0.117 0.000 0.746 110 E HN 0.484 nan 8.360 nan 0.000 0.450 111 E N 0.207 120.433 120.200 0.043 0.000 2.150 111 E HA -0.216 4.137 4.350 0.005 0.000 0.193 111 E C 1.739 178.353 176.600 0.024 0.000 0.985 111 E CA 1.021 57.437 56.400 0.026 0.000 0.814 111 E CB 0.056 29.765 29.700 0.015 0.000 0.752 111 E HN 0.284 nan 8.360 nan 0.000 0.466 112 Q N -0.749 119.069 119.800 0.030 0.000 2.435 112 Q HA 0.054 4.397 4.340 0.005 0.000 0.207 112 Q C 0.917 176.938 176.000 0.034 0.000 0.956 112 Q CA 0.499 56.319 55.803 0.028 0.000 0.917 112 Q CB 0.436 29.191 28.738 0.027 0.000 0.997 112 Q HN 0.491 nan 8.270 nan 0.000 0.497 113 G N 1.005 109.830 108.800 0.041 0.000 2.176 113 G HA2 -0.265 3.698 3.960 0.005 0.000 0.252 113 G HA3 -0.265 3.698 3.960 0.005 0.000 0.252 113 G C -0.179 174.747 174.900 0.044 0.000 1.024 113 G CA -0.096 45.025 45.100 0.035 0.000 0.755 113 G HN 0.210 nan 8.290 nan 0.000 0.507 114 L N 0.312 121.576 121.223 0.068 0.000 2.357 114 L HA 0.685 5.028 4.340 0.005 0.000 0.273 114 L C 1.400 178.316 176.870 0.077 0.000 1.080 114 L CA -0.447 54.443 54.840 0.083 0.000 0.803 114 L CB 1.282 43.408 42.059 0.111 0.000 1.174 114 L HN 0.207 nan 8.230 nan 0.000 0.443 115 G N 0.924 109.735 108.800 0.019 0.000 2.572 115 G HA2 0.428 4.391 3.960 0.005 0.000 0.261 115 G HA3 0.428 4.391 3.960 0.005 0.000 0.261 115 G C -1.319 173.607 174.900 0.043 0.000 1.197 115 G CA -0.095 44.952 45.100 -0.089 0.000 0.870 115 G HN 0.652 nan 8.290 nan 0.000 0.548 116 Y N -2.157 118.126 120.300 -0.029 0.000 2.552 116 Y HA 0.692 5.245 4.550 0.005 0.000 0.337 116 Y C -0.993 174.886 175.900 -0.035 0.000 1.094 116 Y CA -1.655 56.441 58.100 -0.007 0.000 1.028 116 Y CB 1.463 39.931 38.460 0.014 0.000 1.321 116 Y HN 0.388 nan 8.280 nan 0.000 0.456 117 I N 4.479 125.164 120.570 0.190 0.000 2.493 117 I HA 0.315 4.487 4.170 0.005 0.000 0.279 117 I C -1.247 174.976 176.117 0.177 0.000 1.045 117 I CA -0.579 60.797 61.300 0.126 0.000 1.106 117 I CB 1.592 39.600 38.000 0.014 0.000 1.216 117 I HN 0.546 nan 8.210 nan 0.000 0.459 118 L N 6.747 128.087 121.223 0.195 0.000 2.265 118 L HA 0.467 4.810 4.340 0.005 0.000 0.289 118 L C -0.336 176.596 176.870 0.104 0.000 1.033 118 L CA -0.830 54.088 54.840 0.131 0.000 0.814 118 L CB 1.695 43.803 42.059 0.083 0.000 1.203 118 L HN 0.292 nan 8.230 nan 0.000 0.423 119 V N 4.404 124.377 119.914 0.098 0.000 2.277 119 V HA 0.162 4.284 4.120 0.005 0.000 0.269 119 V C 0.982 177.117 176.094 0.068 0.000 1.036 119 V CA -0.538 61.814 62.300 0.087 0.000 0.821 119 V CB 0.801 32.688 31.823 0.108 0.000 1.052 119 V HN 0.736 nan 8.190 nan 0.000 0.462 120 K N 4.533 124.965 120.400 0.054 0.000 2.097 120 K HA -0.041 4.282 4.320 0.005 0.000 0.206 120 K C -0.688 175.937 176.600 0.042 0.000 1.049 120 K CA 1.254 57.568 56.287 0.045 0.000 0.933 120 K CB -0.597 31.924 32.500 0.036 0.000 0.717 120 K HN 0.539 nan 8.250 nan 0.000 0.442 121 P HA -0.075 nan 4.420 nan 0.000 0.242 121 P C -0.440 176.875 177.300 0.025 0.000 1.197 121 P CA 0.728 63.838 63.100 0.017 0.000 0.765 121 P CB -0.040 31.654 31.700 -0.009 0.000 0.936 122 D N 1.013 121.444 120.400 0.051 0.000 2.608 122 D HA 0.250 4.893 4.640 0.005 0.000 0.224 122 D C -0.098 176.269 176.300 0.110 0.000 1.123 122 D CA -0.119 53.928 54.000 0.078 0.000 1.030 122 D CB -0.376 40.483 40.800 0.097 0.000 1.093 122 D HN 0.031 nan 8.370 nan 0.000 0.497 123 A N 3.182 126.082 122.820 0.134 0.000 2.354 123 A HA 0.314 4.637 4.320 0.005 0.000 0.269 123 A C 0.630 178.336 177.584 0.203 0.000 1.109 123 A CA -0.567 51.567 52.037 0.162 0.000 0.800 123 A CB 0.491 19.594 19.000 0.171 0.000 1.045 123 A HN 0.615 nan 8.150 nan 0.000 0.489 124 M N 2.610 122.284 119.600 0.123 0.000 2.251 124 M HA 0.235 4.717 4.480 0.005 0.000 0.343 124 M C -0.263 176.001 176.300 -0.060 0.000 1.245 124 M CA -0.368 54.966 55.300 0.056 0.000 1.061 124 M CB 0.049 32.696 32.600 0.078 0.000 1.723 124 M HN 0.663 nan 8.290 nan 0.000 0.449 125 L N 4.040 125.087 121.223 -0.294 0.000 2.488 125 L HA 0.725 5.068 4.340 0.005 0.000 0.249 125 L C 0.494 177.289 176.870 -0.124 0.000 1.151 125 L CA -0.553 53.922 54.840 -0.609 0.000 0.806 125 L CB -0.549 40.816 42.059 -1.157 0.000 1.261 125 L HN 0.681 nan 8.230 nan 0.000 0.484 126 G N -0.308 108.601 108.800 0.181 0.000 3.064 126 G HA2 0.492 4.454 3.960 0.005 0.000 0.286 126 G HA3 0.492 4.454 3.960 0.005 0.000 0.286 126 G C 0.153 175.078 174.900 0.042 0.000 0.834 126 G CA 0.040 45.201 45.100 0.101 0.000 1.856 126 G HN 1.013 nan 8.290 nan 0.000 0.559 127 A N 3.324 126.103 122.820 -0.068 0.000 3.091 127 A HA 0.470 4.793 4.320 0.005 0.000 0.264 127 A C 0.654 178.167 177.584 -0.118 0.000 1.673 127 A CA -0.401 51.589 52.037 -0.079 0.000 1.362 127 A CB -0.051 18.890 19.000 -0.100 0.000 1.137 127 A HN 0.389 nan 8.150 nan 0.000 0.617 128 R N 0.436 120.905 120.500 -0.052 0.000 2.494 128 R HA 0.300 4.643 4.340 0.005 0.000 0.305 128 R C 0.944 177.263 176.300 0.033 0.000 0.959 128 R CA -0.665 55.401 56.100 -0.057 0.000 0.864 128 R CB 1.155 31.429 30.300 -0.044 0.000 1.159 128 R HN 0.745 nan 8.270 nan 0.000 0.446 129 R N 1.580 122.089 120.500 0.015 0.000 2.117 129 R HA -0.209 4.134 4.340 0.005 0.000 0.243 129 R C 0.494 176.825 176.300 0.051 0.000 1.143 129 R CA 2.053 58.167 56.100 0.023 0.000 0.968 129 R CB 0.302 30.614 30.300 0.021 0.000 0.863 129 R HN 0.530 nan 8.270 nan 0.000 0.444 130 E N -1.283 118.982 120.200 0.109 0.000 2.347 130 E HA -0.132 4.220 4.350 0.005 0.000 0.196 130 E C 0.970 177.660 176.600 0.151 0.000 1.008 130 E CA 0.940 57.410 56.400 0.116 0.000 0.852 130 E CB -0.011 29.772 29.700 0.138 0.000 0.783 130 E HN 0.364 nan 8.360 nan 0.000 0.505 131 F N -0.619 119.316 119.950 -0.025 0.000 2.549 131 F HA 0.295 4.825 4.527 0.005 0.000 0.275 131 F C 0.135 175.881 175.800 -0.090 0.000 0.990 131 F CA -0.452 57.506 58.000 -0.070 0.000 1.274 131 F CB 0.425 39.358 39.000 -0.111 0.000 1.064 131 F HN -0.103 nan 8.300 nan 0.000 0.715 132 L N 3.346 124.473 121.223 -0.160 0.000 2.282 132 L HA 0.269 4.612 4.340 0.005 0.000 0.287 132 L C -0.337 176.435 176.870 -0.164 0.000 1.075 132 L CA -0.304 54.382 54.840 -0.257 0.000 0.839 132 L CB -0.612 41.394 42.059 -0.088 0.000 1.219 132 L HN 0.279 nan 8.230 nan 0.000 0.434 133 D N 4.025 124.305 120.400 -0.199 0.000 2.487 133 D HA 0.391 5.034 4.640 0.005 0.000 0.262 133 D C -2.170 174.078 176.300 -0.086 0.000 1.130 133 D CA -2.023 51.910 54.000 -0.112 0.000 1.038 133 D CB 0.362 41.102 40.800 -0.099 0.000 1.142 133 D HN 0.154 nan 8.370 nan 0.000 0.575 134 P HA -0.105 nan 4.420 nan 0.000 0.215 134 P C 1.708 178.993 177.300 -0.026 0.000 1.153 134 P CA 0.778 63.861 63.100 -0.029 0.000 0.853 134 P CB 0.194 31.882 31.700 -0.020 0.000 0.788 135 V N 0.074 119.964 119.914 -0.039 0.000 2.295 135 V HA -0.248 3.874 4.120 0.005 0.000 0.246 135 V C 2.566 178.642 176.094 -0.031 0.000 1.049 135 V CA 2.182 64.465 62.300 -0.030 0.000 1.024 135 V CB -1.119 30.683 31.823 -0.036 0.000 0.648 135 V HN 0.118 nan 8.190 nan 0.000 0.447 136 E N -0.130 120.015 120.200 -0.091 0.000 2.085 136 E HA -0.250 4.103 4.350 0.005 0.000 0.194 136 E C 2.129 178.759 176.600 0.049 0.000 0.994 136 E CA 1.622 57.961 56.400 -0.102 0.000 0.801 136 E CB -0.418 29.034 29.700 -0.413 0.000 0.743 136 E HN 0.411 nan 8.360 nan 0.000 0.453 137 M N 0.050 119.664 119.600 0.024 0.000 2.108 137 M HA -0.150 4.333 4.480 0.005 0.000 0.261 137 M C 2.043 178.417 176.300 0.124 0.000 1.066 137 M CA 2.127 57.478 55.300 0.086 0.000 1.107 137 M CB -0.663 31.955 32.600 0.030 0.000 1.356 137 M HN 0.213 nan 8.290 nan 0.000 0.406 138 A N 0.337 123.202 122.820 0.074 0.000 1.930 138 A HA -0.110 4.213 4.320 0.005 0.000 0.217 138 A C 2.098 179.731 177.584 0.082 0.000 1.175 138 A CA 1.395 53.473 52.037 0.069 0.000 0.627 138 A CB -0.808 18.215 19.000 0.037 0.000 0.815 138 A HN 0.581 nan 8.150 nan 0.000 0.443 139 I N -1.983 118.640 120.570 0.088 0.000 2.179 139 I HA -0.261 3.912 4.170 0.005 0.000 0.242 139 I C 2.439 178.623 176.117 0.111 0.000 1.088 139 I CA 1.733 63.085 61.300 0.088 0.000 1.357 139 I CB -0.380 37.674 38.000 0.090 0.000 1.051 139 I HN 0.558 nan 8.210 nan 0.000 0.409 140 Y N 1.843 122.167 120.300 0.039 0.000 2.165 140 Y HA -0.302 4.252 4.550 0.005 0.000 0.286 140 Y C 2.450 178.327 175.900 -0.039 0.000 1.155 140 Y CA 1.777 59.846 58.100 -0.052 0.000 1.164 140 Y CB -0.301 38.057 38.460 -0.170 0.000 0.978 140 Y HN 0.173 nan 8.280 nan 0.000 0.513 141 N N 0.410 119.214 118.700 0.173 0.000 2.166 141 N HA -0.211 4.532 4.740 0.005 0.000 0.186 141 N C 1.962 177.472 175.510 -0.000 0.000 1.019 141 N CA 1.263 54.367 53.050 0.091 0.000 0.856 141 N CB -0.413 38.150 38.487 0.127 0.000 0.993 141 N HN 0.540 nan 8.380 nan 0.000 0.426 142 A N 1.630 124.453 122.820 0.004 0.000 1.883 142 A HA -0.177 4.146 4.320 0.005 0.000 0.217 142 A C 1.860 179.411 177.584 -0.056 0.000 1.186 142 A CA 1.649 53.681 52.037 -0.009 0.000 0.624 142 A CB -0.425 18.579 19.000 0.007 0.000 0.822 142 A HN 0.167 nan 8.150 nan 0.000 0.444 143 D N -0.563 119.770 120.400 -0.112 0.000 2.117 143 D HA -0.116 4.527 4.640 0.005 0.000 0.198 143 D C 1.874 178.042 176.300 -0.220 0.000 0.982 143 D CA 1.328 55.232 54.000 -0.160 0.000 0.828 143 D CB -0.411 40.274 40.800 -0.191 0.000 0.967 143 D HN 0.345 nan 8.370 nan 0.000 0.464 144 L N 0.582 121.613 121.223 -0.321 0.000 2.046 144 L HA -0.064 4.279 4.340 0.005 0.000 0.208 144 L C 2.264 179.029 176.870 -0.175 0.000 1.077 144 L CA 1.445 56.111 54.840 -0.291 0.000 0.747 144 L CB -0.529 41.333 42.059 -0.330 0.000 0.896 144 L HN -0.017 nan 8.230 nan 0.000 0.432 145 M N -1.009 118.538 119.600 -0.088 0.000 2.117 145 M HA -0.253 4.230 4.480 0.005 0.000 0.262 145 M C 2.241 178.497 176.300 -0.074 0.000 1.065 145 M CA 1.917 57.212 55.300 -0.009 0.000 1.114 145 M CB -0.134 32.524 32.600 0.098 0.000 1.361 145 M HN 0.194 nan 8.290 nan 0.000 0.408 146 K N 0.153 120.514 120.400 -0.064 0.000 2.032 146 K HA -0.110 4.213 4.320 0.005 0.000 0.209 146 K C 1.501 178.040 176.600 -0.102 0.000 1.048 146 K CA 2.023 58.274 56.287 -0.059 0.000 0.927 146 K CB -0.892 31.581 32.500 -0.045 0.000 0.712 146 K HN 0.334 nan 8.250 nan 0.000 0.441 147 V N 1.082 120.913 119.914 -0.139 0.000 2.255 147 V HA -0.253 3.870 4.120 0.005 0.000 0.247 147 V C 2.343 178.312 176.094 -0.209 0.000 1.051 147 V CA 2.053 64.267 62.300 -0.144 0.000 1.018 147 V CB -0.468 31.267 31.823 -0.147 0.000 0.641 147 V HN 0.291 nan 8.190 nan 0.000 0.445 148 L N -0.198 120.803 121.223 -0.369 0.000 2.141 148 L HA -0.114 4.229 4.340 0.005 0.000 0.209 148 L C 2.622 179.041 176.870 -0.751 0.000 1.094 148 L CA 1.334 55.789 54.840 -0.641 0.000 0.763 148 L CB -0.780 40.647 42.059 -1.054 0.000 0.908 148 L HN 0.369 nan 8.230 nan 0.000 0.437 149 A N 0.176 122.660 122.820 -0.560 0.000 1.843 149 A HA 0.007 4.330 4.320 0.005 0.000 0.213 149 A C 2.469 180.038 177.584 -0.025 0.000 1.202 149 A CA 1.318 53.266 52.037 -0.148 0.000 0.607 149 A CB -0.687 18.361 19.000 0.079 0.000 0.847 149 A HN 0.322 nan 8.150 nan 0.000 0.445 150 A N -0.296 122.519 122.820 -0.009 0.000 2.119 150 A HA 0.025 4.347 4.320 0.005 0.000 0.217 150 A C 2.202 179.888 177.584 0.170 0.000 1.153 150 A CA 2.037 54.118 52.037 0.074 0.000 0.692 150 A CB -1.107 17.933 19.000 0.067 0.000 0.799 150 A HN 0.716 nan 8.150 nan 0.000 0.458 151 T N -4.452 110.163 114.554 0.102 0.000 3.055 151 T HA 0.342 4.695 4.350 0.005 0.000 0.265 151 T C 1.501 176.323 174.700 0.203 0.000 1.111 151 T CA 1.204 63.431 62.100 0.212 0.000 1.118 151 T CB -0.081 68.833 68.868 0.077 0.000 0.909 151 T HN 1.590 nan 8.240 nan 0.000 0.501 152 G N 0.192 109.021 108.800 0.048 0.000 2.175 152 G HA2 -0.297 3.666 3.960 0.005 0.000 0.244 152 G HA3 -0.297 3.666 3.960 0.005 0.000 0.244 152 G C 0.888 175.800 174.900 0.021 0.000 0.982 152 G CA 0.170 45.262 45.100 -0.014 0.000 0.641 152 G HN 0.490 nan 8.290 nan 0.000 0.527 153 V N 0.389 120.302 119.914 -0.003 0.000 2.332 153 V HA -0.140 3.983 4.120 0.005 0.000 0.248 153 V C 2.406 178.591 176.094 0.152 0.000 1.055 153 V CA 2.509 64.820 62.300 0.018 0.000 1.038 153 V CB -0.686 31.100 31.823 -0.061 0.000 0.651 153 V HN 0.535 nan 8.190 nan 0.000 0.450 154 F N -0.453 119.521 119.950 0.039 0.000 2.269 154 F HA -0.163 4.366 4.527 0.004 0.000 0.301 154 F C 2.712 178.542 175.800 0.050 0.000 1.082 154 F CA 1.080 59.110 58.000 0.050 0.000 1.360 154 F CB -0.110 38.916 39.000 0.043 0.000 1.041 154 F HN 0.036 nan 8.300 nan 0.000 0.512 155 R N 0.412 121.032 120.500 0.200 0.000 2.090 155 R HA -0.107 4.236 4.340 0.005 0.000 0.228 155 R C 2.012 178.364 176.300 0.086 0.000 1.110 155 R CA 0.972 57.135 56.100 0.105 0.000 0.973 155 R CB -0.210 30.108 30.300 0.030 0.000 0.869 155 R HN 0.102 nan 8.270 nan 0.000 0.440 156 V N 0.134 120.099 119.914 0.083 0.000 2.407 156 V HA -0.213 3.910 4.120 0.005 0.000 0.248 156 V C 2.283 178.416 176.094 0.064 0.000 1.055 156 V CA 1.486 63.819 62.300 0.056 0.000 1.049 156 V CB -0.281 31.569 31.823 0.045 0.000 0.662 156 V HN 0.150 nan 8.190 nan 0.000 0.455 157 V N -0.304 119.687 119.914 0.129 0.000 2.307 157 V HA -0.298 3.825 4.120 0.005 0.000 0.245 157 V C 2.470 178.689 176.094 0.209 0.000 1.045 157 V CA 2.226 64.614 62.300 0.146 0.000 1.024 157 V CB -0.691 31.284 31.823 0.253 0.000 0.651 157 V HN 0.588 nan 8.190 nan 0.000 0.449 158 Q N 0.200 120.130 119.800 0.217 0.000 2.077 158 Q HA -0.309 4.034 4.340 0.005 0.000 0.206 158 Q C 2.245 178.374 176.000 0.215 0.000 0.989 158 Q CA 2.488 58.437 55.803 0.243 0.000 0.853 158 Q CB -0.143 28.700 28.738 0.175 0.000 0.907 158 Q HN 0.736 nan 8.270 nan 0.000 0.418 159 E N -0.167 120.103 120.200 0.118 0.000 2.077 159 E HA -0.190 4.163 4.350 0.005 0.000 0.193 159 E C 1.937 178.560 176.600 0.038 0.000 0.989 159 E CA 0.896 57.339 56.400 0.071 0.000 0.800 159 E CB -0.153 29.564 29.700 0.028 0.000 0.746 159 E HN 0.487 nan 8.360 nan 0.000 0.452 160 A N 0.764 123.565 122.820 -0.033 0.000 1.883 160 A HA -0.180 4.143 4.320 0.005 0.000 0.217 160 A C 1.947 179.425 177.584 -0.177 0.000 1.186 160 A CA 1.256 53.189 52.037 -0.173 0.000 0.624 160 A CB -0.841 17.958 19.000 -0.334 0.000 0.822 160 A HN 0.205 nan 8.150 nan 0.000 0.444 161 F N 0.164 120.129 119.950 0.025 0.000 2.146 161 F HA -0.148 4.381 4.527 0.004 0.000 0.298 161 F C 2.199 178.056 175.800 0.096 0.000 1.096 161 F CA 1.198 59.226 58.000 0.046 0.000 1.275 161 F CB -0.128 38.956 39.000 0.139 0.000 1.008 161 F HN 0.183 nan 8.300 nan 0.000 0.480 162 D N 0.340 120.927 120.400 0.313 0.000 2.144 162 D HA -0.161 4.482 4.640 0.005 0.000 0.199 162 D C 2.025 178.420 176.300 0.158 0.000 0.984 162 D CA 1.227 55.379 54.000 0.254 0.000 0.834 162 D CB -0.377 40.575 40.800 0.254 0.000 0.955 162 D HN 0.411 nan 8.370 nan 0.000 0.465 163 E N 0.088 120.340 120.200 0.088 0.000 2.077 163 E HA -0.163 4.190 4.350 0.005 0.000 0.193 163 E C 2.118 178.731 176.600 0.023 0.000 0.989 163 E CA 0.345 56.766 56.400 0.036 0.000 0.800 163 E CB -0.096 29.597 29.700 -0.012 0.000 0.746 163 E HN 0.126 nan 8.360 nan 0.000 0.452 164 L N 1.209 122.427 121.223 -0.007 0.000 2.046 164 L HA -0.150 4.193 4.340 0.005 0.000 0.208 164 L C 2.114 179.029 176.870 0.075 0.000 1.077 164 L CA 1.443 56.241 54.840 -0.071 0.000 0.747 164 L CB -0.261 41.627 42.059 -0.285 0.000 0.896 164 L HN 0.096 nan 8.230 nan 0.000 0.432 165 I N -0.746 119.952 120.570 0.214 0.000 2.226 165 I HA -0.242 3.931 4.170 0.005 0.000 0.245 165 I C 2.361 178.590 176.117 0.186 0.000 1.100 165 I CA 0.920 62.406 61.300 0.311 0.000 1.374 165 I CB -0.377 37.824 38.000 0.335 0.000 1.057 165 I HN 0.262 nan 8.210 nan 0.000 0.413 166 E N 0.989 121.269 120.200 0.132 0.000 2.077 166 E HA -0.198 4.155 4.350 0.005 0.000 0.193 166 E C 2.124 178.767 176.600 0.071 0.000 0.989 166 E CA 1.052 57.505 56.400 0.089 0.000 0.800 166 E CB -0.274 29.468 29.700 0.070 0.000 0.746 166 E HN 0.400 nan 8.360 nan 0.000 0.452 167 K N 0.633 121.071 120.400 0.062 0.000 2.057 167 K HA -0.038 4.284 4.320 0.005 0.000 0.207 167 K C 2.118 178.761 176.600 0.071 0.000 1.049 167 K CA 1.071 57.386 56.287 0.047 0.000 0.931 167 K CB -0.467 32.045 32.500 0.020 0.000 0.714 167 K HN 0.099 nan 8.250 nan 0.000 0.440 168 A N 2.092 124.984 122.820 0.119 0.000 1.940 168 A HA -0.193 4.130 4.320 0.005 0.000 0.219 168 A C 1.997 179.636 177.584 0.092 0.000 1.176 168 A CA 1.622 53.748 52.037 0.148 0.000 0.631 168 A CB -0.344 18.814 19.000 0.264 0.000 0.814 168 A HN 0.287 nan 8.150 nan 0.000 0.446 169 K N 0.042 120.490 120.400 0.080 0.000 2.362 169 K HA -0.072 4.251 4.320 0.005 0.000 0.200 169 K C 0.153 176.773 176.600 0.033 0.000 1.046 169 K CA 1.024 57.340 56.287 0.049 0.000 0.952 169 K CB 0.042 32.569 32.500 0.046 0.000 0.753 169 K HN 0.590 nan 8.250 nan 0.000 0.466 170 E N 0.956 121.177 120.200 0.036 0.000 2.405 170 E HA 0.022 4.375 4.350 0.005 0.000 0.214 170 E C -0.221 176.395 176.600 0.026 0.000 1.101 170 E CA -0.075 56.340 56.400 0.025 0.000 1.254 170 E CB 0.268 29.980 29.700 0.021 0.000 1.240 170 E HN 0.069 nan 8.360 nan 0.000 0.439 171 D N 1.541 121.960 120.400 0.032 0.000 3.470 171 D HA -0.252 4.391 4.640 0.005 0.000 0.192 171 D C -0.283 176.040 176.300 0.038 0.000 1.671 171 D CA 2.130 56.150 54.000 0.033 0.000 2.153 171 D CB -0.731 40.080 40.800 0.019 0.000 1.338 171 D HN 0.307 nan 8.370 nan 0.000 0.415 172 E N 0.590 120.807 120.200 0.029 0.000 1.999 172 E HA 0.273 4.626 4.350 0.005 0.000 0.296 172 E C -0.098 176.517 176.600 0.025 0.000 1.187 172 E CA 0.086 56.500 56.400 0.022 0.000 1.229 172 E CB -0.268 29.439 29.700 0.013 0.000 1.131 172 E HN 0.429 nan 8.360 nan 0.000 0.478 173 I N 2.443 123.037 120.570 0.040 0.000 2.347 173 I HA 0.035 4.208 4.170 0.005 0.000 0.294 173 I C 0.542 176.671 176.117 0.020 0.000 1.090 173 I CA -0.254 61.066 61.300 0.033 0.000 1.314 173 I CB 0.169 38.209 38.000 0.066 0.000 1.423 173 I HN 0.286 nan 8.210 nan 0.000 0.503 174 S N 3.417 119.118 115.700 0.002 0.000 2.745 174 S HA 0.343 4.816 4.470 0.005 0.000 0.292 174 S C 0.817 175.409 174.600 -0.014 0.000 1.133 174 S CA -0.823 57.375 58.200 -0.003 0.000 0.998 174 S CB 1.651 64.848 63.200 -0.006 0.000 1.087 174 S HN 0.606 nan 8.310 nan 0.000 0.551 175 E N 0.683 120.876 120.200 -0.012 0.000 2.209 175 E HA -0.146 4.207 4.350 0.005 0.000 0.196 175 E C 1.338 177.916 176.600 -0.038 0.000 0.993 175 E CA 1.083 57.471 56.400 -0.020 0.000 0.819 175 E CB -0.209 29.486 29.700 -0.008 0.000 0.745 175 E HN 0.525 nan 8.360 nan 0.000 0.477 176 N N 0.889 119.569 118.700 -0.033 0.000 2.453 176 N HA -0.110 4.633 4.740 0.005 0.000 0.183 176 N C 0.677 176.153 175.510 -0.057 0.000 1.041 176 N CA 0.816 53.842 53.050 -0.041 0.000 0.900 176 N CB 0.097 38.567 38.487 -0.029 0.000 0.961 176 N HN 0.242 nan 8.380 nan 0.000 0.443 177 D N 0.570 120.936 120.400 -0.058 0.000 2.354 177 D HA 0.097 4.740 4.640 0.005 0.000 0.209 177 D C 0.568 176.799 176.300 -0.115 0.000 1.015 177 D CA -0.001 53.955 54.000 -0.073 0.000 0.867 177 D CB 0.838 41.607 40.800 -0.052 0.000 0.933 177 D HN 0.186 nan 8.370 nan 0.000 0.520 178 L N 2.733 123.883 121.223 -0.121 0.000 2.455 178 L HA 0.146 4.489 4.340 0.005 0.000 0.272 178 L C -2.039 174.697 176.870 -0.223 0.000 1.174 178 L CA -1.510 53.229 54.840 -0.169 0.000 0.869 178 L CB 0.099 42.081 42.059 -0.128 0.000 1.130 178 L HN -0.305 nan 8.230 nan 0.000 0.474 179 P HA 0.035 nan 4.420 nan 0.000 0.266 179 P C -0.959 176.063 177.300 -0.463 0.000 1.195 179 P CA 0.122 63.027 63.100 -0.325 0.000 0.768 179 P CB 0.363 31.841 31.700 -0.369 0.000 0.838 180 K N 2.841 122.942 120.400 -0.499 0.000 2.992 180 K HA 0.339 4.662 4.320 0.005 0.000 0.178 180 K C -0.838 175.504 176.600 -0.431 0.000 1.122 180 K CA -0.251 55.495 56.287 -0.900 0.000 0.926 180 K CB 0.599 32.679 32.500 -0.700 0.000 1.121 180 K HN 0.379 nan 8.250 nan 0.000 0.610 181 L N 1.495 122.568 121.223 -0.250 0.000 2.317 181 L HA 0.578 4.921 4.340 0.005 0.000 0.281 181 L C -0.268 176.697 176.870 0.160 0.000 1.024 181 L CA -1.355 53.477 54.840 -0.013 0.000 0.810 181 L CB 1.974 44.006 42.059 -0.045 0.000 1.240 181 L HN -0.006 nan 8.230 nan 0.000 0.427 182 V N 4.518 124.511 119.914 0.131 0.000 2.444 182 V HA 0.457 4.580 4.120 0.005 0.000 0.294 182 V C -0.085 176.051 176.094 0.071 0.000 1.022 182 V CA -0.306 62.065 62.300 0.118 0.000 0.850 182 V CB 2.037 33.925 31.823 0.107 0.000 0.992 182 V HN 0.515 nan 8.190 nan 0.000 0.426 183 I N 5.779 126.388 120.570 0.065 0.000 2.378 183 I HA 0.616 4.788 4.170 0.005 0.000 0.291 183 I C -0.496 175.646 176.117 0.042 0.000 0.992 183 I CA -0.139 61.191 61.300 0.050 0.000 1.154 183 I CB 1.829 39.863 38.000 0.055 0.000 1.315 183 I HN 0.833 nan 8.210 nan 0.000 0.448 184 D N 4.971 125.391 120.400 0.034 0.000 2.921 184 D HA 0.191 4.833 4.640 0.005 0.000 0.329 184 D C 0.741 177.055 176.300 0.023 0.000 1.293 184 D CA -0.757 53.259 54.000 0.027 0.000 0.964 184 D CB 0.572 41.387 40.800 0.026 0.000 1.435 184 D HN 0.221 nan 8.370 nan 0.000 0.548 185 R N -0.244 120.266 120.500 0.017 0.000 2.096 185 R HA -0.140 4.203 4.340 0.005 0.000 0.240 185 R C 0.831 177.143 176.300 0.020 0.000 1.139 185 R CA 1.603 57.711 56.100 0.015 0.000 0.952 185 R CB -0.695 29.609 30.300 0.007 0.000 0.854 185 R HN 0.417 nan 8.270 nan 0.000 0.436 186 N N 0.115 118.825 118.700 0.018 0.000 2.520 186 N HA -0.073 4.670 4.740 0.005 0.000 0.185 186 N C 1.330 176.854 175.510 0.022 0.000 1.068 186 N CA 1.246 54.307 53.050 0.017 0.000 0.911 186 N CB -0.339 38.156 38.487 0.014 0.000 0.961 186 N HN 0.275 nan 8.380 nan 0.000 0.446 187 T N 1.178 115.749 114.554 0.027 0.000 2.759 187 T HA -0.067 4.286 4.350 0.005 0.000 0.269 187 T C 1.958 176.680 174.700 0.036 0.000 1.042 187 T CA 0.665 62.782 62.100 0.029 0.000 1.140 187 T CB -0.143 68.744 68.868 0.032 0.000 0.864 187 T HN 0.230 nan 8.240 nan 0.000 0.455 188 L N 0.371 121.624 121.223 0.050 0.000 2.191 188 L HA -0.026 4.316 4.340 0.005 0.000 0.212 188 L C 2.265 179.172 176.870 0.062 0.000 1.103 188 L CA 0.866 55.752 54.840 0.078 0.000 0.769 188 L CB -0.542 41.586 42.059 0.115 0.000 0.908 188 L HN 0.306 nan 8.230 nan 0.000 0.438 189 L N -0.322 120.924 121.223 0.038 0.000 2.201 189 L HA -0.177 4.166 4.340 0.005 0.000 0.212 189 L C 1.898 178.780 176.870 0.020 0.000 1.105 189 L CA 1.087 55.942 54.840 0.024 0.000 0.775 189 L CB -0.397 41.670 42.059 0.013 0.000 0.913 189 L HN 0.376 nan 8.230 nan 0.000 0.440 190 E N -0.226 119.985 120.200 0.019 0.000 2.465 190 E HA 0.120 4.473 4.350 0.005 0.000 0.191 190 E C 0.301 176.907 176.600 0.010 0.000 1.053 190 E CA -0.084 56.323 56.400 0.011 0.000 0.869 190 E CB 0.261 29.965 29.700 0.008 0.000 0.977 190 E HN 0.424 nan 8.360 nan 0.000 0.483 191 R N 0.575 121.086 120.500 0.018 0.000 2.923 191 R HA 0.343 4.686 4.340 0.005 0.000 0.252 191 R C -0.103 176.202 176.300 0.008 0.000 1.130 191 R CA -0.746 55.359 56.100 0.008 0.000 1.043 191 R CB 0.920 31.224 30.300 0.007 0.000 1.205 191 R HN -0.091 nan 8.270 nan 0.000 0.495 192 E N 0.482 120.672 120.200 -0.016 0.000 2.685 192 E HA 0.017 4.370 4.350 0.005 0.000 0.208 192 E C 0.510 177.074 176.600 -0.061 0.000 0.996 192 E CA 0.011 56.400 56.400 -0.018 0.000 1.054 192 E CB 0.386 30.073 29.700 -0.021 0.000 1.075 192 E HN 0.532 nan 8.360 nan 0.000 0.460 193 E N -0.368 119.762 120.200 -0.116 0.000 2.072 193 E HA -0.047 4.306 4.350 0.005 0.000 0.191 193 E C -0.438 175.872 176.600 -0.483 0.000 0.985 193 E CA 0.947 57.136 56.400 -0.351 0.000 0.801 193 E CB 0.121 29.521 29.700 -0.500 0.000 0.750 193 E HN 0.120 nan 8.360 nan 0.000 0.452 194 F N 0.999 120.950 119.950 0.001 0.000 2.427 194 F HA 0.289 4.819 4.527 0.004 0.000 0.346 194 F C 1.311 177.112 175.800 0.001 0.000 1.120 194 F CA -0.702 57.300 58.000 0.003 0.000 1.033 194 F CB 1.556 40.555 39.000 -0.001 0.000 1.126 194 F HN -0.046 nan 8.300 nan 0.000 0.462 195 E N 2.432 122.735 120.200 0.172 0.000 2.150 195 E HA -0.188 4.165 4.350 0.005 0.000 0.193 195 E C -0.035 176.631 176.600 0.109 0.000 0.985 195 E CA 0.643 57.108 56.400 0.108 0.000 0.814 195 E CB 0.095 29.843 29.700 0.080 0.000 0.752 195 E HN 0.702 nan 8.360 nan 0.000 0.466 196 N N 0.782 119.569 118.700 0.144 0.000 2.426 196 N HA 0.086 4.829 4.740 0.005 0.000 0.275 196 N C -1.764 173.766 175.510 0.033 0.000 1.019 196 N CA -1.448 51.660 53.050 0.097 0.000 0.941 196 N CB 1.714 40.272 38.487 0.117 0.000 1.123 196 N HN -0.189 nan 8.380 nan 0.000 0.486 197 P HA -0.141 nan 4.420 nan 0.000 0.219 197 P C 0.473 177.586 177.300 -0.312 0.000 1.150 197 P CA 1.336 64.305 63.100 -0.219 0.000 0.814 197 P CB 0.031 31.522 31.700 -0.349 0.000 0.787 198 Y N 0.857 121.121 120.300 -0.060 0.000 2.242 198 Y HA -0.012 4.541 4.550 0.004 0.000 0.291 198 Y C 2.892 178.694 175.900 -0.163 0.000 1.137 198 Y CA 1.107 59.154 58.100 -0.088 0.000 1.181 198 Y CB -1.611 36.814 38.460 -0.058 0.000 0.989 198 Y HN -0.051 nan 8.280 nan 0.000 0.527 199 A N 0.078 122.852 122.820 -0.078 0.000 1.908 199 A HA -0.265 4.058 4.320 0.005 0.000 0.218 199 A C 2.368 179.492 177.584 -0.765 0.000 1.181 199 A CA 1.967 53.795 52.037 -0.348 0.000 0.627 199 A CB -0.839 18.019 19.000 -0.236 0.000 0.818 199 A HN 0.520 nan 8.150 nan 0.000 0.445 200 M N 0.352 119.600 119.600 -0.586 0.000 2.086 200 M HA -0.156 4.327 4.480 0.005 0.000 0.261 200 M C 2.105 178.224 176.300 -0.301 0.000 1.067 200 M CA 2.466 57.477 55.300 -0.481 0.000 1.116 200 M CB -0.285 32.264 32.600 -0.084 0.000 1.348 200 M HN 0.421 nan 8.290 nan 0.000 0.407 201 V N -2.140 117.653 119.914 -0.201 0.000 2.667 201 V HA -0.173 3.949 4.120 0.005 0.000 0.252 201 V C 1.882 177.912 176.094 -0.106 0.000 1.065 201 V CA 1.628 63.857 62.300 -0.119 0.000 1.083 201 V CB -1.097 30.680 31.823 -0.077 0.000 0.692 201 V HN 0.446 nan 8.190 nan 0.000 0.468 202 K N 1.231 121.548 120.400 -0.139 0.000 2.057 202 K HA 0.093 4.416 4.320 0.005 0.000 0.206 202 K C 2.474 178.989 176.600 -0.143 0.000 1.050 202 K CA 1.444 57.660 56.287 -0.118 0.000 0.935 202 K CB -0.503 31.930 32.500 -0.113 0.000 0.715 202 K HN 0.559 nan 8.250 nan 0.000 0.439 203 A N 1.353 124.025 122.820 -0.247 0.000 1.902 203 A HA -0.177 4.146 4.320 0.005 0.000 0.217 203 A C 2.146 179.683 177.584 -0.079 0.000 1.181 203 A CA 1.507 53.439 52.037 -0.175 0.000 0.623 203 A CB -0.477 18.363 19.000 -0.267 0.000 0.818 203 A HN 0.181 nan 8.150 nan 0.000 0.443 204 M N -0.537 119.013 119.600 -0.082 0.000 2.108 204 M HA -0.190 4.293 4.480 0.005 0.000 0.261 204 M C 2.536 178.817 176.300 -0.033 0.000 1.066 204 M CA 1.542 56.820 55.300 -0.038 0.000 1.107 204 M CB -0.416 32.162 32.600 -0.036 0.000 1.356 204 M HN 0.498 nan 8.290 nan 0.000 0.406 205 A N 0.328 123.123 122.820 -0.042 0.000 1.877 205 A HA -0.106 4.216 4.320 0.005 0.000 0.216 205 A C 2.368 179.934 177.584 -0.029 0.000 1.186 205 A CA 2.010 54.029 52.037 -0.030 0.000 0.620 205 A CB -1.094 17.888 19.000 -0.030 0.000 0.822 205 A HN 0.510 nan 8.150 nan 0.000 0.443 206 A N -0.215 122.580 122.820 -0.040 0.000 1.892 206 A HA -0.142 4.181 4.320 0.005 0.000 0.218 206 A C 2.184 179.747 177.584 -0.035 0.000 1.188 206 A CA 1.730 53.743 52.037 -0.040 0.000 0.631 206 A CB -0.692 18.279 19.000 -0.049 0.000 0.822 206 A HN 0.496 nan 8.150 nan 0.000 0.447 207 L N -1.212 119.994 121.223 -0.028 0.000 2.141 207 L HA -0.153 4.190 4.340 0.005 0.000 0.209 207 L C 2.627 179.491 176.870 -0.010 0.000 1.094 207 L CA 1.525 56.353 54.840 -0.020 0.000 0.763 207 L CB -0.436 41.617 42.059 -0.009 0.000 0.908 207 L HN 0.496 nan 8.230 nan 0.000 0.437 208 E N 1.167 121.362 120.200 -0.009 0.000 2.051 208 E HA -0.200 4.153 4.350 0.005 0.000 0.192 208 E C 2.073 178.673 176.600 -0.000 0.000 0.991 208 E CA 1.465 57.863 56.400 -0.002 0.000 0.799 208 E CB -0.181 29.517 29.700 -0.003 0.000 0.748 208 E HN 0.378 nan 8.360 nan 0.000 0.449 209 I N 0.497 121.064 120.570 -0.006 0.000 2.226 209 I HA -0.284 3.888 4.170 0.005 0.000 0.245 209 I C 2.396 178.514 176.117 0.001 0.000 1.100 209 I CA 1.146 62.445 61.300 -0.002 0.000 1.374 209 I CB -0.425 37.569 38.000 -0.009 0.000 1.057 209 I HN 0.208 nan 8.210 nan 0.000 0.413 210 A N 0.212 123.024 122.820 -0.012 0.000 1.908 210 A HA -0.287 4.035 4.320 0.005 0.000 0.218 210 A C 2.328 179.923 177.584 0.019 0.000 1.181 210 A CA 2.072 54.102 52.037 -0.012 0.000 0.627 210 A CB -0.692 18.284 19.000 -0.040 0.000 0.818 210 A HN 0.517 nan 8.150 nan 0.000 0.445 211 E N -0.017 120.193 120.200 0.017 0.000 2.077 211 E HA -0.228 4.125 4.350 0.005 0.000 0.193 211 E C 1.550 178.172 176.600 0.037 0.000 0.989 211 E CA 1.393 57.811 56.400 0.029 0.000 0.800 211 E CB -0.155 29.558 29.700 0.022 0.000 0.746 211 E HN 0.594 nan 8.360 nan 0.000 0.452 212 N N 0.325 119.044 118.700 0.031 0.000 2.309 212 N HA -0.123 4.620 4.740 0.005 0.000 0.182 212 N C 1.874 177.412 175.510 0.047 0.000 1.018 212 N CA 0.782 53.853 53.050 0.034 0.000 0.876 212 N CB -0.249 38.253 38.487 0.025 0.000 0.972 212 N HN 0.070 nan 8.380 nan 0.000 0.434 213 V N 1.864 121.813 119.914 0.058 0.000 2.324 213 V HA -0.286 3.837 4.120 0.005 0.000 0.250 213 V C 2.492 178.641 176.094 0.093 0.000 1.060 213 V CA 1.921 64.274 62.300 0.088 0.000 1.042 213 V CB -1.026 30.872 31.823 0.124 0.000 0.650 213 V HN 0.320 nan 8.190 nan 0.000 0.450 214 A N 0.077 122.951 122.820 0.089 0.000 1.917 214 A HA -0.311 4.012 4.320 0.005 0.000 0.219 214 A C 1.923 179.554 177.584 0.078 0.000 1.182 214 A CA 2.390 54.480 52.037 0.088 0.000 0.633 214 A CB -0.754 18.294 19.000 0.081 0.000 0.819 214 A HN 0.580 nan 8.150 nan 0.000 0.448 215 D N -0.545 119.893 120.400 0.064 0.000 2.144 215 D HA -0.078 4.565 4.640 0.005 0.000 0.199 215 D C 1.955 178.288 176.300 0.055 0.000 0.984 215 D CA 1.311 55.346 54.000 0.058 0.000 0.834 215 D CB -0.338 40.488 40.800 0.044 0.000 0.955 215 D HN 0.257 nan 8.370 nan 0.000 0.465 216 V N 0.325 120.270 119.914 0.051 0.000 2.307 216 V HA -0.193 3.930 4.120 0.005 0.000 0.245 216 V C 2.415 178.527 176.094 0.031 0.000 1.045 216 V CA 1.558 63.882 62.300 0.039 0.000 1.024 216 V CB -0.622 31.225 31.823 0.041 0.000 0.651 216 V HN 0.140 nan 8.190 nan 0.000 0.449 217 S N 0.119 115.844 115.700 0.041 0.000 2.359 217 S HA -0.195 4.277 4.470 0.005 0.000 0.224 217 S C 2.062 176.657 174.600 -0.008 0.000 1.035 217 S CA 1.675 59.881 58.200 0.010 0.000 1.018 217 S CB -0.353 62.860 63.200 0.022 0.000 0.876 217 S HN 0.359 nan 8.310 nan 0.000 0.448 218 V N 1.774 121.734 119.914 0.076 0.000 2.287 218 V HA -0.226 3.897 4.120 0.005 0.000 0.248 218 V C 2.497 178.666 176.094 0.124 0.000 1.053 218 V CA 2.115 64.528 62.300 0.188 0.000 1.027 218 V CB -0.652 31.298 31.823 0.213 0.000 0.646 218 V HN 0.549 nan 8.190 nan 0.000 0.447 219 E N 0.218 120.461 120.200 0.073 0.000 2.049 219 E HA -0.228 4.125 4.350 0.005 0.000 0.198 219 E C 2.250 178.858 176.600 0.013 0.000 1.007 219 E CA 1.657 58.088 56.400 0.053 0.000 0.809 219 E CB -0.501 29.223 29.700 0.040 0.000 0.749 219 E HN 0.585 nan 8.360 nan 0.000 0.450 220 G N -0.295 108.490 108.800 -0.025 0.000 2.422 220 G HA2 -0.226 3.737 3.960 0.005 0.000 0.218 220 G HA3 -0.226 3.737 3.960 0.005 0.000 0.218 220 G C 1.559 176.338 174.900 -0.201 0.000 1.140 220 G CA 0.882 45.949 45.100 -0.055 0.000 0.775 220 G HN 0.384 nan 8.290 nan 0.000 0.545 221 C N -1.035 118.074 119.300 -0.318 0.000 2.611 221 C HA 0.410 4.873 4.460 0.005 0.000 0.282 221 C C 1.871 176.452 174.990 -0.682 0.000 1.321 221 C CA 0.041 58.680 59.018 -0.632 0.000 1.747 221 C CB -0.584 26.602 27.740 -0.923 0.000 2.124 221 C HN 0.366 nan 8.230 nan 0.000 0.531 222 F N -1.234 118.674 119.950 -0.070 0.000 2.778 222 F HA 0.248 4.778 4.527 0.005 0.000 0.314 222 F C 1.755 177.537 175.800 -0.029 0.000 1.073 222 F CA 0.421 58.391 58.000 -0.049 0.000 1.218 222 F CB -0.254 38.728 39.000 -0.030 0.000 1.037 222 F HN -0.090 nan 8.300 nan 0.000 0.594 223 V N -1.291 118.700 119.914 0.128 0.000 2.721 223 V HA 0.071 4.194 4.120 0.005 0.000 0.236 223 V C 0.359 176.494 176.094 0.068 0.000 1.116 223 V CA 0.238 62.593 62.300 0.092 0.000 1.148 223 V CB -0.045 31.827 31.823 0.081 0.000 0.886 223 V HN -0.039 nan 8.190 nan 0.000 0.490 224 E N 0.916 121.154 120.200 0.064 0.000 2.344 224 E HA 0.053 4.405 4.350 0.005 0.000 0.270 224 E C 0.549 177.243 176.600 0.158 0.000 1.021 224 E CA 0.336 56.797 56.400 0.101 0.000 0.887 224 E CB 0.801 30.572 29.700 0.117 0.000 0.997 224 E HN 0.219 nan 8.360 nan 0.000 0.429 225 Q N 2.387 122.291 119.800 0.173 0.000 2.246 225 Q HA 0.099 4.442 4.340 0.005 0.000 0.222 225 Q C -0.609 175.545 176.000 0.257 0.000 0.851 225 Q CA 0.046 55.975 55.803 0.210 0.000 0.945 225 Q CB 0.578 29.382 28.738 0.110 0.000 1.122 225 Q HN 0.532 nan 8.270 nan 0.000 0.508 226 D N 1.563 122.051 120.400 0.146 0.000 2.317 226 D HA 0.049 4.692 4.640 0.005 0.000 0.234 226 D C 1.087 177.168 176.300 -0.364 0.000 1.112 226 D CA -0.111 53.864 54.000 -0.040 0.000 0.840 226 D CB 1.128 41.904 40.800 -0.041 0.000 1.078 226 D HN 0.013 nan 8.370 nan 0.000 0.486 227 K N 2.994 122.949 120.400 -0.741 0.000 2.209 227 K HA -0.142 4.181 4.320 0.005 0.000 0.204 227 K C 0.937 177.137 176.600 -0.666 0.000 1.048 227 K CA 1.017 56.459 56.287 -1.408 0.000 0.940 227 K CB 0.042 32.001 32.500 -0.901 0.000 0.729 227 K HN 0.421 nan 8.250 nan 0.000 0.451 228 E N 0.637 120.624 120.200 -0.354 0.000 2.265 228 E HA -0.113 4.240 4.350 0.005 0.000 0.196 228 E C 1.924 178.422 176.600 -0.170 0.000 0.996 228 E CA 0.920 57.197 56.400 -0.204 0.000 0.832 228 E CB 0.118 29.741 29.700 -0.129 0.000 0.756 228 E HN 0.420 nan 8.360 nan 0.000 0.491 229 R N -0.525 119.867 120.500 -0.181 0.000 2.142 229 R HA 0.015 4.358 4.340 0.005 0.000 0.204 229 R C 2.316 178.584 176.300 -0.054 0.000 1.059 229 R CA 0.673 56.718 56.100 -0.092 0.000 1.055 229 R CB -0.167 30.109 30.300 -0.041 0.000 0.976 229 R HN 0.317 nan 8.270 nan 0.000 0.483 230 Y N -0.594 119.672 120.300 -0.056 0.000 2.373 230 Y HA 0.014 4.567 4.550 0.005 0.000 0.293 230 Y C 1.819 177.653 175.900 -0.111 0.000 1.129 230 Y CA 0.186 58.240 58.100 -0.077 0.000 1.226 230 Y CB -0.434 37.985 38.460 -0.068 0.000 1.000 230 Y HN -0.294 nan 8.280 nan 0.000 0.549 231 V N 2.031 121.947 119.914 0.002 0.000 2.270 231 V HA -0.159 3.964 4.120 0.005 0.000 0.245 231 V C -0.226 175.773 176.094 -0.157 0.000 1.043 231 V CA 1.897 64.185 62.300 -0.020 0.000 1.014 231 V CB -1.774 30.018 31.823 -0.051 0.000 0.645 231 V HN 0.299 nan 8.190 nan 0.000 0.447 232 P HA -0.129 nan 4.420 nan 0.000 0.216 232 P C 1.797 179.008 177.300 -0.149 0.000 1.150 232 P CA 1.566 64.582 63.100 -0.141 0.000 0.837 232 P CB -0.045 31.602 31.700 -0.089 0.000 0.786 233 I N -0.358 120.154 120.570 -0.097 0.000 2.142 233 I HA -0.208 3.964 4.170 0.005 0.000 0.240 233 I C 2.437 178.480 176.117 -0.125 0.000 1.078 233 I CA 1.541 62.797 61.300 -0.072 0.000 1.343 233 I CB -1.000 36.990 38.000 -0.016 0.000 1.046 233 I HN -0.124 nan 8.210 nan 0.000 0.405 234 V N -0.433 119.372 119.914 -0.182 0.000 2.407 234 V HA -0.193 3.930 4.120 0.005 0.000 0.248 234 V C 2.578 178.345 176.094 -0.545 0.000 1.055 234 V CA 1.621 63.763 62.300 -0.264 0.000 1.049 234 V CB -1.448 30.241 31.823 -0.223 0.000 0.662 234 V HN 0.345 nan 8.190 nan 0.000 0.455 235 A N 1.736 124.010 122.820 -0.909 0.000 1.933 235 A HA -0.171 4.152 4.320 0.005 0.000 0.218 235 A C 2.613 180.037 177.584 -0.267 0.000 1.175 235 A CA 2.649 54.098 52.037 -0.979 0.000 0.628 235 A CB -1.072 17.458 19.000 -0.783 0.000 0.814 235 A HN 0.989 nan 8.150 nan 0.000 0.444 236 S N 0.185 115.788 115.700 -0.161 0.000 2.382 236 S HA 0.032 4.505 4.470 0.005 0.000 0.228 236 S C 2.078 176.703 174.600 0.041 0.000 1.027 236 S CA 1.292 59.471 58.200 -0.035 0.000 0.991 236 S CB -0.685 62.495 63.200 -0.033 0.000 0.823 236 S HN 0.909 nan 8.310 nan 0.000 0.469 237 A N 1.885 124.745 122.820 0.066 0.000 1.908 237 A HA -0.114 4.208 4.320 0.005 0.000 0.218 237 A C 2.035 179.783 177.584 0.273 0.000 1.181 237 A CA 1.855 53.987 52.037 0.159 0.000 0.627 237 A CB -1.172 17.934 19.000 0.176 0.000 0.818 237 A HN 0.652 nan 8.150 nan 0.000 0.445 238 H N 0.015 119.180 119.070 0.159 0.000 2.389 238 H HA -0.022 4.537 4.556 0.005 0.000 0.299 238 H C 2.050 177.481 175.328 0.171 0.000 1.081 238 H CA 1.451 57.671 56.048 0.287 0.000 1.345 238 H CB -0.009 30.014 29.762 0.434 0.000 1.393 238 H HN 0.470 nan 8.280 nan 0.000 0.520 239 E N 0.152 120.489 120.200 0.228 0.000 2.153 239 E HA -0.145 4.208 4.350 0.005 0.000 0.194 239 E C 2.171 178.819 176.600 0.079 0.000 0.988 239 E CA 0.788 57.265 56.400 0.128 0.000 0.811 239 E CB -0.191 29.560 29.700 0.085 0.000 0.746 239 E HN 0.549 nan 8.360 nan 0.000 0.466 240 M N -0.222 119.424 119.600 0.076 0.000 2.086 240 M HA -0.159 4.324 4.480 0.005 0.000 0.261 240 M C 2.406 178.715 176.300 0.014 0.000 1.067 240 M CA 1.306 56.631 55.300 0.042 0.000 1.116 240 M CB -0.269 32.359 32.600 0.047 0.000 1.348 240 M HN 0.063 nan 8.290 nan 0.000 0.407 241 M N 0.280 119.885 119.600 0.008 0.000 2.132 241 M HA -0.138 4.345 4.480 0.005 0.000 0.263 241 M C 2.115 178.357 176.300 -0.096 0.000 1.065 241 M CA 1.781 57.023 55.300 -0.097 0.000 1.122 241 M CB -0.445 31.995 32.600 -0.267 0.000 1.365 241 M HN 0.080 nan 8.290 nan 0.000 0.411 242 R N -0.224 120.254 120.500 -0.035 0.000 2.091 242 R HA -0.183 4.159 4.340 0.005 0.000 0.238 242 R C 1.758 178.048 176.300 -0.017 0.000 1.136 242 R CA 1.536 57.626 56.100 -0.016 0.000 0.959 242 R CB -0.076 30.245 30.300 0.036 0.000 0.856 242 R HN 0.173 nan 8.270 nan 0.000 0.437 243 K N 0.139 120.535 120.400 -0.007 0.000 2.155 243 K HA 0.028 4.351 4.320 0.005 0.000 0.203 243 K C 1.888 178.473 176.600 -0.025 0.000 1.052 243 K CA 1.199 57.480 56.287 -0.010 0.000 0.948 243 K CB -0.390 32.109 32.500 -0.001 0.000 0.728 243 K HN 0.287 nan 8.250 nan 0.000 0.448 244 A N 1.415 124.213 122.820 -0.036 0.000 1.908 244 A HA -0.130 4.193 4.320 0.005 0.000 0.218 244 A C 2.387 179.937 177.584 -0.057 0.000 1.181 244 A CA 2.176 54.184 52.037 -0.049 0.000 0.627 244 A CB -0.647 18.316 19.000 -0.063 0.000 0.818 244 A HN 0.275 nan 8.150 nan 0.000 0.445 245 A N -0.256 122.524 122.820 -0.066 0.000 1.933 245 A HA -0.182 4.141 4.320 0.005 0.000 0.218 245 A C 1.918 179.479 177.584 -0.037 0.000 1.175 245 A CA 1.663 53.663 52.037 -0.061 0.000 0.628 245 A CB -0.526 18.432 19.000 -0.070 0.000 0.814 245 A HN 0.653 nan 8.150 nan 0.000 0.444 246 E N -0.320 119.862 120.200 -0.029 0.000 2.077 246 E HA -0.140 4.212 4.350 0.005 0.000 0.193 246 E C 1.942 178.528 176.600 -0.023 0.000 0.989 246 E CA 1.017 57.404 56.400 -0.020 0.000 0.800 246 E CB -0.275 29.416 29.700 -0.014 0.000 0.746 246 E HN 0.612 nan 8.360 nan 0.000 0.452 247 L N 0.579 121.785 121.223 -0.030 0.000 2.046 247 L HA -0.214 4.129 4.340 0.005 0.000 0.208 247 L C 2.530 179.375 176.870 -0.042 0.000 1.077 247 L CA 1.105 55.923 54.840 -0.037 0.000 0.747 247 L CB -0.352 41.683 42.059 -0.041 0.000 0.896 247 L HN 0.154 nan 8.230 nan 0.000 0.432 248 A N -0.354 122.444 122.820 -0.036 0.000 1.873 248 A HA -0.296 4.027 4.320 0.005 0.000 0.215 248 A C 1.944 179.529 177.584 0.003 0.000 1.186 248 A CA 2.061 54.087 52.037 -0.020 0.000 0.616 248 A CB -0.714 18.273 19.000 -0.020 0.000 0.823 248 A HN 0.468 nan 8.150 nan 0.000 0.442 249 D N -0.673 119.726 120.400 -0.002 0.000 2.104 249 D HA -0.190 4.453 4.640 0.005 0.000 0.194 249 D C 1.906 178.210 176.300 0.007 0.000 0.994 249 D CA 1.697 55.702 54.000 0.009 0.000 0.830 249 D CB -0.136 40.665 40.800 0.001 0.000 0.959 249 D HN 0.602 nan 8.370 nan 0.000 0.452 250 E N -0.515 119.679 120.200 -0.008 0.000 2.085 250 E HA -0.232 4.121 4.350 0.005 0.000 0.194 250 E C 2.075 178.666 176.600 -0.015 0.000 0.994 250 E CA 0.985 57.377 56.400 -0.014 0.000 0.801 250 E CB -0.173 29.512 29.700 -0.026 0.000 0.743 250 E HN 0.399 nan 8.360 nan 0.000 0.453 251 A N 1.110 123.908 122.820 -0.035 0.000 1.877 251 A HA -0.213 4.110 4.320 0.005 0.000 0.216 251 A C 2.078 179.691 177.584 0.048 0.000 1.186 251 A CA 1.591 53.585 52.037 -0.072 0.000 0.620 251 A CB -0.465 18.407 19.000 -0.214 0.000 0.822 251 A HN 0.099 nan 8.150 nan 0.000 0.443 252 R N -0.497 120.061 120.500 0.097 0.000 2.081 252 R HA -0.148 4.195 4.340 0.005 0.000 0.235 252 R C 1.994 178.346 176.300 0.087 0.000 1.131 252 R CA 1.592 57.773 56.100 0.135 0.000 0.960 252 R CB -0.188 30.178 30.300 0.109 0.000 0.856 252 R HN 0.481 nan 8.270 nan 0.000 0.436 253 E N 0.702 120.931 120.200 0.049 0.000 2.118 253 E HA -0.211 4.141 4.350 0.005 0.000 0.195 253 E C 2.085 178.704 176.600 0.032 0.000 0.992 253 E CA 1.029 57.447 56.400 0.029 0.000 0.804 253 E CB -0.213 29.494 29.700 0.011 0.000 0.741 253 E HN 0.430 nan 8.360 nan 0.000 0.458 254 L N 1.133 122.378 121.223 0.036 0.000 2.083 254 L HA -0.187 4.156 4.340 0.005 0.000 0.209 254 L C 2.399 179.314 176.870 0.074 0.000 1.083 254 L CA 1.062 55.929 54.840 0.045 0.000 0.752 254 L CB -0.319 41.764 42.059 0.040 0.000 0.899 254 L HN 0.039 nan 8.230 nan 0.000 0.433 255 E N 0.415 120.681 120.200 0.111 0.000 2.106 255 E HA -0.198 4.155 4.350 0.005 0.000 0.192 255 E C 2.128 178.779 176.600 0.084 0.000 0.984 255 E CA 1.076 57.554 56.400 0.129 0.000 0.806 255 E CB -0.085 29.727 29.700 0.186 0.000 0.750 255 E HN 0.503 nan 8.360 nan 0.000 0.458 256 K N 0.920 121.359 120.400 0.064 0.000 2.097 256 K HA -0.079 4.244 4.320 0.005 0.000 0.206 256 K C 2.316 178.925 176.600 0.015 0.000 1.049 256 K CA 1.375 57.681 56.287 0.032 0.000 0.933 256 K CB -0.180 32.325 32.500 0.009 0.000 0.717 256 K HN 0.075 nan 8.250 nan 0.000 0.442 257 S N 1.122 116.834 115.700 0.020 0.000 2.442 257 S HA -0.081 4.391 4.470 0.005 0.000 0.236 257 S C 1.312 175.925 174.600 0.021 0.000 1.007 257 S CA 0.981 59.188 58.200 0.012 0.000 0.965 257 S CB -0.124 63.083 63.200 0.011 0.000 0.773 257 S HN 0.205 nan 8.310 nan 0.000 0.504 258 N N 1.338 120.061 118.700 0.038 0.000 2.235 258 N HA 0.096 4.839 4.740 0.005 0.000 0.209 258 N C -0.342 175.196 175.510 0.046 0.000 1.122 258 N CA 0.469 53.544 53.050 0.043 0.000 0.845 258 N CB -0.054 38.467 38.487 0.056 0.000 1.004 258 N HN 0.383 nan 8.380 nan 0.000 0.499 259 D N 0.763 121.190 120.400 0.044 0.000 2.704 259 D HA -0.219 4.423 4.640 0.005 0.000 0.232 259 D C -0.093 176.251 176.300 0.074 0.000 1.183 259 D CA 0.629 54.667 54.000 0.063 0.000 0.647 259 D CB -0.960 39.878 40.800 0.063 0.000 1.013 259 D HN 0.384 nan 8.370 nan 0.000 0.415 260 A N -0.002 122.862 122.820 0.073 0.000 2.594 260 A HA 0.418 4.741 4.320 0.005 0.000 0.292 260 A C 0.311 177.933 177.584 0.062 0.000 1.026 260 A CA -0.215 51.861 52.037 0.065 0.000 0.983 260 A CB 0.786 19.825 19.000 0.065 0.000 1.233 260 A HN 0.156 nan 8.150 nan 0.000 0.519 261 V N 1.541 121.499 119.914 0.074 0.000 2.421 261 V HA 0.088 4.211 4.120 0.005 0.000 0.271 261 V C 0.448 176.556 176.094 0.025 0.000 1.031 261 V CA -0.260 62.076 62.300 0.060 0.000 1.032 261 V CB 0.425 32.301 31.823 0.089 0.000 1.009 261 V HN 0.550 nan 8.190 nan 0.000 0.477 262 L N 7.866 129.073 121.223 -0.027 0.000 2.499 262 L HA 0.275 4.618 4.340 0.005 0.000 0.273 262 L C 0.402 177.249 176.870 -0.038 0.000 1.195 262 L CA 0.824 55.634 54.840 -0.051 0.000 0.882 262 L CB -0.000 41.992 42.059 -0.111 0.000 1.133 262 L HN 0.613 nan 8.230 nan 0.000 0.483 263 R N 2.764 123.245 120.500 -0.032 0.000 2.575 263 R HA 0.550 4.893 4.340 0.005 0.000 0.293 263 R C -0.793 175.476 176.300 -0.051 0.000 0.983 263 R CA -0.348 55.732 56.100 -0.033 0.000 0.887 263 R CB 1.717 32.003 30.300 -0.023 0.000 1.184 263 R HN 0.689 nan 8.270 nan 0.000 0.445 264 T N -0.514 114.001 114.554 -0.065 0.000 3.410 264 T HA 0.323 4.676 4.350 0.005 0.000 0.328 264 T C -2.291 172.314 174.700 -0.158 0.000 1.567 264 T CA -1.754 60.286 62.100 -0.100 0.000 1.626 264 T CB 0.815 69.624 68.868 -0.098 0.000 0.939 264 T HN 0.284 nan 8.240 nan 0.000 0.656 265 P HA 0.374 nan 4.420 nan 0.000 0.279 265 P C -0.623 176.563 177.300 -0.190 0.000 1.252 265 P CA -0.439 62.585 63.100 -0.127 0.000 0.811 265 P CB 0.772 32.446 31.700 -0.042 0.000 1.035 266 H N -0.580 118.499 119.070 0.015 0.000 2.525 266 H HA 0.501 5.061 4.556 0.006 0.000 0.339 266 H C 0.556 175.889 175.328 0.008 0.000 1.109 266 H CA -0.250 55.809 56.048 0.019 0.000 1.352 266 H CB 0.698 30.478 29.762 0.029 0.000 1.461 266 H HN 0.505 nan 8.280 nan 0.000 0.533 267 A N 3.933 126.826 122.820 0.121 0.000 2.272 267 A HA 0.228 4.550 4.320 0.005 0.000 0.275 267 A C -1.310 176.315 177.584 0.068 0.000 1.096 267 A CA -1.360 50.718 52.037 0.069 0.000 0.822 267 A CB 0.005 19.031 19.000 0.043 0.000 1.088 267 A HN 0.618 nan 8.150 nan 0.000 0.495 268 P HA -0.163 nan 4.420 nan 0.000 0.217 268 P C 0.525 177.830 177.300 0.008 0.000 1.148 268 P CA 1.707 64.816 63.100 0.014 0.000 0.828 268 P CB 0.011 31.713 31.700 0.003 0.000 0.783 269 D N -1.929 118.482 120.400 0.018 0.000 2.349 269 D HA 0.047 4.690 4.640 0.005 0.000 0.224 269 D C 1.481 177.799 176.300 0.031 0.000 1.029 269 D CA 0.815 54.825 54.000 0.016 0.000 0.879 269 D CB -0.818 39.991 40.800 0.015 0.000 0.906 269 D HN 0.246 nan 8.370 nan 0.000 0.528 270 G N 0.597 109.431 108.800 0.057 0.000 2.213 270 G HA2 -0.323 3.640 3.960 0.005 0.000 0.236 270 G HA3 -0.323 3.640 3.960 0.005 0.000 0.236 270 G C 0.259 175.255 174.900 0.160 0.000 0.991 270 G CA 0.147 45.306 45.100 0.099 0.000 0.629 270 G HN 0.644 nan 8.290 nan 0.000 0.517 271 K N 1.092 121.553 120.400 0.102 0.000 2.484 271 K HA 0.344 4.667 4.320 0.005 0.000 0.280 271 K C 0.444 177.090 176.600 0.077 0.000 1.013 271 K CA -0.102 56.233 56.287 0.081 0.000 1.029 271 K CB 0.423 32.949 32.500 0.044 0.000 0.902 271 K HN 0.079 nan 8.250 nan 0.000 0.481 272 V N 7.106 127.046 119.914 0.043 0.000 2.405 272 V HA 0.128 4.251 4.120 0.005 0.000 0.264 272 V C 0.524 176.587 176.094 -0.051 0.000 1.048 272 V CA -0.336 61.932 62.300 -0.053 0.000 0.966 272 V CB 0.287 32.072 31.823 -0.062 0.000 1.015 272 V HN 0.650 nan 8.190 nan 0.000 0.477 273 L N 3.664 124.845 121.223 -0.070 0.000 2.448 273 L HA 0.688 5.031 4.340 0.005 0.000 0.258 273 L C 0.415 177.249 176.870 -0.060 0.000 1.104 273 L CA -0.088 54.723 54.840 -0.049 0.000 0.800 273 L CB 1.514 43.549 42.059 -0.040 0.000 1.241 273 L HN 0.648 nan 8.230 nan 0.000 0.472 274 S N -0.187 115.486 115.700 -0.045 0.000 2.537 274 S HA 0.657 5.130 4.470 0.005 0.000 0.270 274 S C -1.568 173.011 174.600 -0.036 0.000 1.142 274 S CA -0.784 57.390 58.200 -0.044 0.000 0.870 274 S CB 1.459 64.636 63.200 -0.038 0.000 1.112 274 S HN 0.681 nan 8.310 nan 0.000 0.466 275 K N 2.061 122.440 120.400 -0.035 0.000 2.578 275 K HA 0.619 4.942 4.320 0.005 0.000 0.287 275 K C -0.355 176.236 176.600 -0.016 0.000 1.010 275 K CA -1.059 55.212 56.287 -0.026 0.000 0.889 275 K CB 1.001 33.480 32.500 -0.036 0.000 1.514 275 K HN 0.382 nan 8.250 nan 0.000 0.424 276 R N 0.455 120.954 120.500 -0.001 0.000 2.493 276 R HA 0.194 4.537 4.340 0.005 0.000 0.177 276 R C -0.177 176.150 176.300 0.045 0.000 0.861 276 R CA 0.137 56.248 56.100 0.018 0.000 1.083 276 R CB 0.227 30.537 30.300 0.017 0.000 1.328 276 R HN 0.512 nan 8.270 nan 0.000 0.615 277 K N 1.430 121.856 120.400 0.043 0.000 2.350 277 K HA 0.037 4.360 4.320 0.005 0.000 0.279 277 K C 0.709 177.366 176.600 0.095 0.000 1.027 277 K CA -0.166 56.167 56.287 0.078 0.000 0.969 277 K CB 0.641 33.178 32.500 0.060 0.000 0.954 277 K HN -0.054 nan 8.250 nan 0.000 0.474 278 F N 2.726 122.680 119.950 0.007 0.000 2.091 278 F HA -0.256 4.272 4.527 0.002 0.000 0.299 278 F C 1.523 177.326 175.800 0.005 0.000 1.103 278 F CA 1.609 59.613 58.000 0.007 0.000 1.228 278 F CB 0.224 39.229 39.000 0.009 0.000 0.984 278 F HN 0.459 nan 8.300 nan 0.000 0.477 279 M N 0.756 120.368 119.600 0.020 0.000 2.495 279 M HA 0.089 4.572 4.480 0.005 0.000 0.237 279 M C 0.124 176.380 176.300 -0.074 0.000 1.131 279 M CA 0.255 55.516 55.300 -0.065 0.000 1.032 279 M CB -1.463 31.179 32.600 0.070 0.000 1.513 279 M HN 0.266 nan 8.290 nan 0.000 0.488 280 E N 0.454 120.616 120.200 -0.063 0.000 2.266 280 E HA 0.222 4.575 4.350 0.005 0.000 0.277 280 E C -0.972 175.586 176.600 -0.070 0.000 1.018 280 E CA -0.684 55.689 56.400 -0.045 0.000 0.840 280 E CB 1.114 30.802 29.700 -0.018 0.000 1.082 280 E HN -0.030 nan 8.360 nan 0.000 0.395 281 D N 3.809 124.177 120.400 -0.054 0.000 2.382 281 D HA 0.141 4.784 4.640 0.005 0.000 0.245 281 D C -2.017 174.255 176.300 -0.046 0.000 1.120 281 D CA -1.434 52.534 54.000 -0.054 0.000 0.890 281 D CB 0.792 41.569 40.800 -0.039 0.000 1.201 281 D HN 0.368 nan 8.370 nan 0.000 0.433 282 P HA 0.176 nan 4.420 nan 0.000 0.276 282 P C -0.536 176.746 177.300 -0.031 0.000 1.230 282 P CA -0.061 63.014 63.100 -0.042 0.000 0.776 282 P CB 1.384 33.056 31.700 -0.048 0.000 0.888 283 E N 0.000 120.184 120.200 -0.026 0.000 2.725 283 E HA 0.000 4.353 4.350 0.005 0.000 0.291 283 E CA 0.000 56.389 56.400 -0.019 0.000 0.976 283 E CB 0.000 29.691 29.700 -0.015 0.000 0.812 283 E HN 0.000 nan 8.360 nan 0.000 0.440