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 3eno_1_B DATA FIRST_RESID -2 DATA SEQUENCE MDPMIVLGLE GTAHTISCGI IDESRILAME SSMYRPKTGG IRPLDAAVHH DATA SEQUENCE SEVIDTVISR ALEKAKISIH DIDLIGFSMG PGLAPSLRVT ATAARTISVL DATA SEQUENCE TGKPIIGVNH PLGHIEIGRR VTGAIDPVML YVSGGNTQVI AHVNGRYRVL DATA SEQUENCE GETLDIGIGN MIDKFAREAG IPFPGGPEIE KLAMKGTKLL DLPYSVKGMD DATA SEQUENCE TAFSGILTAA LQYLKTGQAI EDISYSIQET AFAMLVEVLE RALYVSGKDE DATA SEQUENCE ILMAGGVALN RRLRDMVTNM AREAGIRSYL TDREYCMDNG IMIAQAALLM DATA SEQUENCE YKSGVRMSVE ETAVNPRFRI DEVDAPWI 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 M HA 0.000 nan 4.480 nan 0.000 0.227 -2 M C 0.000 176.302 176.300 0.003 0.000 1.140 -2 M CA 0.000 55.305 55.300 0.008 0.000 0.988 -2 M CB 0.000 32.609 32.600 0.015 0.000 1.302 -1 D N 2.619 123.020 120.400 0.002 0.000 2.390 -1 D HA 0.396 5.036 4.640 0.001 0.000 0.236 -1 D C -1.999 174.297 176.300 -0.006 0.000 1.189 -1 D CA -0.368 53.630 54.000 -0.002 0.000 0.887 -1 D CB 1.140 41.939 40.800 -0.002 0.000 1.198 -1 D HN 0.542 nan 8.370 nan 0.000 0.444 0 P HA -0.031 nan 4.420 nan 0.000 0.258 0 P C 0.016 177.303 177.300 -0.022 0.000 1.187 0 P CA 0.203 63.293 63.100 -0.016 0.000 0.767 0 P CB 0.181 31.871 31.700 -0.017 0.000 0.770 1 M N 5.648 125.233 119.600 -0.026 0.000 2.251 1 M HA 0.168 4.649 4.480 0.001 0.000 0.346 1 M C -0.623 175.644 176.300 -0.054 0.000 1.499 1 M CA 0.139 55.416 55.300 -0.038 0.000 1.128 1 M CB -0.389 32.194 32.600 -0.029 0.000 1.809 1 M HN 0.268 nan 8.290 nan 0.000 0.464 2 I N 5.713 126.246 120.570 -0.062 0.000 2.336 2 I HA 0.375 4.545 4.170 0.001 0.000 0.292 2 I C -0.466 175.602 176.117 -0.081 0.000 0.991 2 I CA -0.761 60.503 61.300 -0.060 0.000 1.227 2 I CB 1.590 39.565 38.000 -0.041 0.000 1.366 2 I HN 0.330 nan 8.210 nan 0.000 0.466 3 V N 6.959 126.829 119.914 -0.073 0.000 2.815 3 V HA 0.487 4.608 4.120 0.001 0.000 0.314 3 V C -0.417 175.648 176.094 -0.047 0.000 1.064 3 V CA -0.793 61.460 62.300 -0.077 0.000 0.952 3 V CB 2.578 34.350 31.823 -0.085 0.000 1.020 3 V HN 0.522 nan 8.190 nan 0.000 0.439 4 L N 2.683 123.883 121.223 -0.038 0.000 2.356 4 L HA 0.944 5.284 4.340 0.001 0.000 0.277 4 L C 0.122 176.991 176.870 -0.002 0.000 0.996 4 L CA 0.011 54.842 54.840 -0.016 0.000 0.822 4 L CB 1.550 43.602 42.059 -0.012 0.000 1.256 4 L HN 0.758 nan 8.230 nan 0.000 0.413 5 G N 5.390 114.192 108.800 0.004 0.000 2.415 5 G HA2 0.587 4.547 3.960 0.001 0.000 0.327 5 G HA3 0.587 4.547 3.960 0.001 0.000 0.327 5 G C -1.517 173.402 174.900 0.032 0.000 1.182 5 G CA -0.584 44.525 45.100 0.015 0.000 0.924 5 G HN 0.579 nan 8.290 nan 0.000 0.470 6 L N 1.542 122.802 121.223 0.062 0.000 2.319 6 L HA 0.448 4.788 4.340 0.001 0.000 0.281 6 L C -0.582 176.332 176.870 0.074 0.000 1.005 6 L CA -0.851 54.031 54.840 0.070 0.000 0.828 6 L CB 1.990 44.106 42.059 0.096 0.000 1.227 6 L HN 0.600 nan 8.230 nan 0.000 0.415 7 E N 2.843 123.068 120.200 0.042 0.000 2.183 7 E HA 0.691 5.042 4.350 0.001 0.000 0.271 7 E C -0.270 176.332 176.600 0.003 0.000 0.919 7 E CA -0.564 55.866 56.400 0.051 0.000 0.781 7 E CB 1.991 31.721 29.700 0.050 0.000 1.140 7 E HN 0.563 nan 8.360 nan 0.000 0.402 8 G N 2.652 111.451 108.800 -0.001 0.000 4.494 8 G HA2 0.053 4.013 3.960 0.001 0.000 0.238 8 G HA3 0.053 4.013 3.960 0.001 0.000 0.238 8 G C 0.342 175.202 174.900 -0.067 0.000 3.102 8 G CA 0.059 45.071 45.100 -0.147 0.000 0.616 8 G HN 0.598 nan 8.290 nan 0.000 0.237 9 T N -2.881 111.662 114.554 -0.018 0.000 2.983 9 T HA 0.560 4.911 4.350 0.001 0.000 0.250 9 T C 1.790 176.477 174.700 -0.021 0.000 1.037 9 T CA 1.765 63.845 62.100 -0.034 0.000 1.142 9 T CB 0.406 69.177 68.868 -0.163 0.000 0.876 9 T HN 0.846 nan 8.240 nan 0.000 0.455 10 A N 1.153 123.977 122.820 0.007 0.000 3.078 10 A HA 0.583 4.903 4.320 0.001 0.000 0.206 10 A C 1.576 179.201 177.584 0.068 0.000 1.967 10 A CA 0.143 52.190 52.037 0.017 0.000 1.845 10 A CB -0.493 18.587 19.000 0.134 0.000 1.345 10 A HN 0.491 nan 8.150 nan 0.000 0.393 11 H N -0.967 118.263 119.070 0.267 0.000 2.750 11 H HA 0.270 4.827 4.556 0.001 0.000 0.263 11 H C -0.357 175.217 175.328 0.411 0.000 0.964 11 H CA 0.762 57.010 56.048 0.335 0.000 1.205 11 H CB 0.423 30.309 29.762 0.207 0.000 1.454 11 H HN 0.331 nan 8.280 nan 0.000 0.503 12 T N 1.948 116.727 114.554 0.376 0.000 2.728 12 T HA 0.251 4.602 4.350 0.001 0.000 0.296 12 T C -0.364 174.421 174.700 0.140 0.000 0.940 12 T CA -0.358 61.908 62.100 0.276 0.000 1.013 12 T CB 0.423 69.409 68.868 0.196 0.000 0.912 12 T HN 0.073 nan 8.240 nan 0.000 0.484 13 I N 3.918 124.585 120.570 0.161 0.000 2.315 13 I HA 0.577 4.747 4.170 0.001 0.000 0.291 13 I C -0.093 176.063 176.117 0.065 0.000 1.006 13 I CA 0.315 61.603 61.300 -0.021 0.000 1.265 13 I CB 0.908 38.902 38.000 -0.009 0.000 1.387 13 I HN 0.503 nan 8.210 nan 0.000 0.475 14 S N 6.289 122.006 115.700 0.028 0.000 2.564 14 S HA 0.655 5.125 4.470 0.001 0.000 0.274 14 S C -1.580 173.034 174.600 0.023 0.000 1.124 14 S CA -0.565 57.657 58.200 0.036 0.000 0.869 14 S CB 1.165 64.389 63.200 0.039 0.000 1.105 14 S HN 0.796 nan 8.310 nan 0.000 0.472 15 C N 3.380 122.693 119.300 0.022 0.000 2.364 15 C HA 0.899 5.359 4.460 0.001 0.000 0.324 15 C C 0.513 175.514 174.990 0.018 0.000 1.234 15 C CA 0.117 59.146 59.018 0.018 0.000 1.417 15 C CB -0.164 27.585 27.740 0.015 0.000 2.101 15 C HN 1.019 nan 8.230 nan 0.000 0.466 16 G N 4.647 113.458 108.800 0.018 0.000 2.511 16 G HA2 0.834 4.794 3.960 0.001 0.000 0.318 16 G HA3 0.834 4.794 3.960 0.001 0.000 0.318 16 G C -1.383 173.524 174.900 0.012 0.000 1.210 16 G CA -0.480 44.633 45.100 0.022 0.000 0.969 16 G HN 0.791 nan 8.290 nan 0.000 0.484 17 I N 1.201 121.778 120.570 0.012 0.000 2.571 17 I HA 0.450 4.620 4.170 0.001 0.000 0.289 17 I C -0.390 175.725 176.117 -0.003 0.000 1.115 17 I CA -0.668 60.632 61.300 -0.001 0.000 1.045 17 I CB 2.053 40.053 38.000 -0.001 0.000 1.238 17 I HN 0.599 nan 8.210 nan 0.000 0.424 18 I N 2.223 122.782 120.570 -0.019 0.000 3.279 18 I HA 0.779 4.949 4.170 0.001 0.000 0.315 18 I C -1.928 174.166 176.117 -0.039 0.000 1.225 18 I CA -0.612 60.672 61.300 -0.027 0.000 0.947 18 I CB 2.483 40.461 38.000 -0.037 0.000 1.293 18 I HN 0.514 nan 8.210 nan 0.000 0.468 19 D N 0.567 120.942 120.400 -0.042 0.000 2.798 19 D HA 0.312 4.952 4.640 0.001 0.000 0.308 19 D C 0.379 176.647 176.300 -0.054 0.000 1.187 19 D CA -0.306 53.666 54.000 -0.048 0.000 1.033 19 D CB 0.822 41.599 40.800 -0.037 0.000 1.445 19 D HN 0.585 nan 8.370 nan 0.000 0.550 20 E N -0.289 119.879 120.200 -0.053 0.000 2.086 20 E HA -0.139 4.212 4.350 0.001 0.000 0.200 20 E C 1.572 178.138 176.600 -0.057 0.000 1.012 20 E CA 2.667 59.032 56.400 -0.058 0.000 0.812 20 E CB -0.215 29.457 29.700 -0.047 0.000 0.743 20 E HN 0.426 nan 8.360 nan 0.000 0.453 21 S N -0.958 114.715 115.700 -0.045 0.000 2.505 21 S HA 0.219 4.690 4.470 0.001 0.000 0.216 21 S C 0.795 175.371 174.600 -0.040 0.000 1.018 21 S CA -0.326 57.849 58.200 -0.042 0.000 0.911 21 S CB 0.751 63.931 63.200 -0.032 0.000 0.818 21 S HN -0.070 nan 8.310 nan 0.000 0.497 22 R N 0.629 121.107 120.500 -0.037 0.000 2.892 22 R HA 0.564 4.904 4.340 0.001 0.000 0.265 22 R C -1.255 175.030 176.300 -0.026 0.000 1.025 22 R CA -1.016 55.067 56.100 -0.028 0.000 0.982 22 R CB 1.181 31.470 30.300 -0.018 0.000 1.185 22 R HN 0.143 nan 8.270 nan 0.000 0.484 23 I N 2.685 123.249 120.570 -0.011 0.000 2.997 23 I HA 0.113 4.283 4.170 0.001 0.000 0.329 23 I C 0.586 176.716 176.117 0.021 0.000 1.367 23 I CA 0.044 61.349 61.300 0.008 0.000 0.902 23 I CB 0.156 38.170 38.000 0.024 0.000 2.104 23 I HN 0.558 nan 8.210 nan 0.000 0.581 24 L N 2.704 123.931 121.223 0.008 0.000 2.151 24 L HA -0.066 4.275 4.340 0.001 0.000 0.215 24 L C 1.073 177.953 176.870 0.016 0.000 1.084 24 L CA 1.659 56.504 54.840 0.009 0.000 0.764 24 L CB -0.888 41.171 42.059 0.001 0.000 0.891 24 L HN 0.550 nan 8.230 nan 0.000 0.435 25 A N -1.211 121.622 122.820 0.022 0.000 2.599 25 A HA 0.727 5.047 4.320 0.001 0.000 0.294 25 A C -0.994 176.608 177.584 0.030 0.000 1.055 25 A CA -0.446 51.605 52.037 0.023 0.000 0.683 25 A CB 1.642 20.651 19.000 0.014 0.000 1.278 25 A HN -0.066 nan 8.150 nan 0.000 0.412 26 M N 2.187 121.801 119.600 0.025 0.000 2.363 26 M HA 0.306 4.786 4.480 0.001 0.000 0.256 26 M C -2.265 174.035 176.300 -0.001 0.000 1.005 26 M CA -0.045 55.266 55.300 0.018 0.000 0.890 26 M CB 1.632 34.254 32.600 0.036 0.000 2.101 26 M HN 1.138 nan 8.290 nan 0.000 0.476 27 E N 3.407 123.609 120.200 0.004 0.000 2.366 27 E HA 0.742 5.092 4.350 0.001 0.000 0.278 27 E C -1.998 174.614 176.600 0.020 0.000 0.923 27 E CA -0.535 55.867 56.400 0.004 0.000 0.761 27 E CB 2.237 31.943 29.700 0.010 0.000 1.231 27 E HN 0.557 nan 8.360 nan 0.000 0.443 28 S N 0.809 116.527 115.700 0.030 0.000 2.704 28 S HA 0.634 5.104 4.470 0.001 0.000 0.305 28 S C -0.657 174.004 174.600 0.102 0.000 1.107 28 S CA -0.882 57.358 58.200 0.066 0.000 0.993 28 S CB 1.581 64.822 63.200 0.068 0.000 1.110 28 S HN 0.493 nan 8.310 nan 0.000 0.534 29 S N 1.264 117.067 115.700 0.171 0.000 2.774 29 S HA 0.459 4.929 4.470 0.001 0.000 0.297 29 S C -0.802 174.043 174.600 0.409 0.000 1.143 29 S CA -0.518 57.840 58.200 0.263 0.000 1.090 29 S CB 0.054 63.400 63.200 0.244 0.000 1.019 29 S HN 0.663 nan 8.310 nan 0.000 0.482 30 M N 5.256 125.008 119.600 0.253 0.000 2.162 30 M HA 0.338 4.818 4.480 0.001 0.000 0.356 30 M C -0.894 175.385 176.300 -0.035 0.000 1.303 30 M CA -0.611 54.784 55.300 0.159 0.000 1.116 30 M CB 0.436 33.089 32.600 0.087 0.000 1.632 30 M HN 0.753 nan 8.290 nan 0.000 0.469 31 Y N 5.950 125.992 120.300 -0.430 0.000 2.584 31 Y HA 0.245 4.796 4.550 0.001 0.000 0.351 31 Y C -0.720 175.035 175.900 -0.241 0.000 1.030 31 Y CA -0.167 57.477 58.100 -0.759 0.000 1.332 31 Y CB 0.158 38.202 38.460 -0.693 0.000 1.148 31 Y HN 0.531 nan 8.280 nan 0.000 0.528 32 R N 7.967 128.164 120.500 -0.505 0.000 2.230 32 R HA 0.299 4.640 4.340 0.001 0.000 0.337 32 R C -2.573 173.351 176.300 -0.627 0.000 1.063 32 R CA -1.765 54.065 56.100 -0.450 0.000 0.935 32 R CB 0.355 30.552 30.300 -0.172 0.000 1.121 32 R HN 0.525 nan 8.270 nan 0.000 0.486 33 P HA 0.202 nan 4.420 nan 0.000 0.288 33 P C -0.286 176.836 177.300 -0.297 0.000 1.363 33 P CA -0.555 62.201 63.100 -0.573 0.000 0.837 33 P CB 1.108 32.444 31.700 -0.608 0.000 0.981 34 K N 0.467 120.764 120.400 -0.171 0.000 2.442 34 K HA -0.120 4.201 4.320 0.001 0.000 0.199 34 K C 1.683 178.214 176.600 -0.115 0.000 1.044 34 K CA 1.242 57.477 56.287 -0.086 0.000 0.941 34 K CB -0.189 32.282 32.500 -0.047 0.000 0.759 34 K HN 0.410 nan 8.250 nan 0.000 0.472 35 T N -0.562 113.872 114.554 -0.200 0.000 2.978 35 T HA 0.110 4.460 4.350 0.001 0.000 0.262 35 T C 0.878 175.301 174.700 -0.462 0.000 1.063 35 T CA 1.034 62.997 62.100 -0.228 0.000 1.140 35 T CB -0.091 68.680 68.868 -0.161 0.000 0.886 35 T HN 0.506 nan 8.240 nan 0.000 0.470 36 G N -0.393 107.897 108.800 -0.850 0.000 2.660 36 G HA2 0.335 4.295 3.960 0.001 0.000 0.215 36 G HA3 0.335 4.295 3.960 0.001 0.000 0.215 36 G C 0.679 174.923 174.900 -1.094 0.000 1.345 36 G CA -0.273 43.582 45.100 -2.075 0.000 0.877 36 G HN 1.583 nan 8.290 nan 0.000 0.549 37 G N -0.976 107.289 108.800 -0.892 0.000 2.598 37 G HA2 0.076 4.036 3.960 0.001 0.000 0.269 37 G HA3 0.076 4.036 3.960 0.001 0.000 0.269 37 G C 0.490 175.299 174.900 -0.151 0.000 1.289 37 G CA 0.650 45.583 45.100 -0.279 0.000 0.926 37 G HN 2.113 nan 8.290 nan 0.000 0.567 38 I N 0.364 120.922 120.570 -0.020 0.000 2.437 38 I HA 0.714 4.885 4.170 0.001 0.000 0.298 38 I C 0.094 176.275 176.117 0.108 0.000 0.984 38 I CA -1.022 60.342 61.300 0.106 0.000 1.214 38 I CB 1.003 39.064 38.000 0.102 0.000 1.365 38 I HN 0.494 nan 8.210 nan 0.000 0.469 39 R N 7.262 127.902 120.500 0.234 0.000 2.684 39 R HA 0.267 4.608 4.340 0.001 0.000 0.252 39 R C -2.370 174.001 176.300 0.119 0.000 1.628 39 R CA -1.448 54.760 56.100 0.180 0.000 1.622 39 R CB 0.833 31.278 30.300 0.242 0.000 1.418 39 R HN 0.435 nan 8.270 nan 0.000 0.697 40 P HA -0.173 nan 4.420 nan 0.000 0.212 40 P C 1.406 178.662 177.300 -0.073 0.000 1.178 40 P CA 1.114 64.194 63.100 -0.033 0.000 0.915 40 P CB 0.137 31.829 31.700 -0.012 0.000 0.788 41 L N -1.109 120.083 121.223 -0.051 0.000 2.079 41 L HA -0.151 4.190 4.340 0.001 0.000 0.210 41 L C 1.720 178.514 176.870 -0.128 0.000 1.081 41 L CA 1.926 56.725 54.840 -0.069 0.000 0.752 41 L CB -2.519 39.515 42.059 -0.041 0.000 0.896 41 L HN -0.110 nan 8.230 nan 0.000 0.433 42 D N 0.487 120.802 120.400 -0.142 0.000 2.144 42 D HA -0.059 4.581 4.640 0.001 0.000 0.200 42 D C 2.302 178.211 176.300 -0.651 0.000 0.978 42 D CA 1.556 55.389 54.000 -0.278 0.000 0.833 42 D CB -0.165 40.565 40.800 -0.117 0.000 0.961 42 D HN 0.429 nan 8.370 nan 0.000 0.470 43 A N 0.852 123.314 122.820 -0.596 0.000 1.877 43 A HA -0.054 4.267 4.320 0.001 0.000 0.216 43 A C 2.293 179.488 177.584 -0.649 0.000 1.186 43 A CA 2.193 53.780 52.037 -0.750 0.000 0.620 43 A CB -0.984 17.752 19.000 -0.440 0.000 0.822 43 A HN 0.227 nan 8.150 nan 0.000 0.443 44 A N -0.527 122.099 122.820 -0.323 0.000 1.940 44 A HA -0.043 4.277 4.320 0.001 0.000 0.219 44 A C 2.213 179.711 177.584 -0.143 0.000 1.176 44 A CA 1.945 53.898 52.037 -0.140 0.000 0.631 44 A CB -0.978 17.988 19.000 -0.058 0.000 0.814 44 A HN 0.458 nan 8.150 nan 0.000 0.446 45 V N -0.487 119.315 119.914 -0.187 0.000 2.407 45 V HA -0.280 3.840 4.120 0.001 0.000 0.248 45 V C 2.382 178.389 176.094 -0.145 0.000 1.055 45 V CA 2.453 64.670 62.300 -0.139 0.000 1.049 45 V CB -1.135 30.610 31.823 -0.131 0.000 0.662 45 V HN 0.860 nan 8.190 nan 0.000 0.455 46 H N 0.353 119.207 119.070 -0.361 0.000 2.253 46 H HA -0.220 4.336 4.556 0.001 0.000 0.296 46 H C 2.463 177.714 175.328 -0.129 0.000 1.067 46 H CA 2.484 58.358 56.048 -0.290 0.000 1.245 46 H CB -0.319 29.160 29.762 -0.471 0.000 1.364 46 H HN 0.493 nan 8.280 nan 0.000 0.494 47 H N -0.531 118.542 119.070 0.005 0.000 2.357 47 H HA -0.163 4.393 4.556 0.001 0.000 0.296 47 H C 2.590 177.865 175.328 -0.087 0.000 1.108 47 H CA 1.415 57.444 56.048 -0.032 0.000 1.273 47 H CB -1.028 28.755 29.762 0.035 0.000 1.367 47 H HN 0.397 nan 8.280 nan 0.000 0.498 48 S N 0.505 116.220 115.700 0.025 0.000 2.402 48 S HA -0.203 4.267 4.470 0.001 0.000 0.233 48 S C 2.006 176.581 174.600 -0.042 0.000 1.030 48 S CA 1.840 60.033 58.200 -0.013 0.000 1.003 48 S CB -0.005 63.176 63.200 -0.031 0.000 0.813 48 S HN 0.784 nan 8.310 nan 0.000 0.477 49 E N -0.147 120.003 120.200 -0.084 0.000 2.460 49 E HA 0.081 4.431 4.350 0.001 0.000 0.200 49 E C 1.343 177.884 176.600 -0.099 0.000 1.011 49 E CA 0.680 57.029 56.400 -0.086 0.000 0.912 49 E CB 0.313 29.961 29.700 -0.086 0.000 0.953 49 E HN 0.507 nan 8.360 nan 0.000 0.494 50 V N -1.994 117.838 119.914 -0.138 0.000 3.604 50 V HA 0.217 4.337 4.120 0.001 0.000 0.277 50 V C 2.023 178.088 176.094 -0.049 0.000 1.399 50 V CA -0.371 61.861 62.300 -0.113 0.000 1.034 50 V CB 0.120 31.824 31.823 -0.199 0.000 0.824 50 V HN 0.176 nan 8.190 nan 0.000 0.439 51 I N 2.173 122.726 120.570 -0.028 0.000 2.399 51 I HA -0.222 3.948 4.170 0.001 0.000 0.254 51 I C 2.140 178.249 176.117 -0.012 0.000 1.146 51 I CA 2.312 63.609 61.300 -0.005 0.000 1.412 51 I CB -0.413 37.588 38.000 0.002 0.000 1.076 51 I HN 0.448 nan 8.210 nan 0.000 0.432 52 D N 0.148 120.537 120.400 -0.019 0.000 2.117 52 D HA -0.182 4.458 4.640 0.001 0.000 0.198 52 D C 2.144 178.437 176.300 -0.011 0.000 0.982 52 D CA 2.102 56.092 54.000 -0.017 0.000 0.828 52 D CB 0.069 40.857 40.800 -0.020 0.000 0.967 52 D HN 0.408 nan 8.370 nan 0.000 0.464 53 T N -1.700 112.847 114.554 -0.012 0.000 3.067 53 T HA -0.015 4.335 4.350 0.001 0.000 0.257 53 T C 2.029 176.730 174.700 0.002 0.000 1.105 53 T CA 1.295 63.392 62.100 -0.005 0.000 1.104 53 T CB -0.419 68.445 68.868 -0.006 0.000 0.925 53 T HN 0.020 nan 8.240 nan 0.000 0.498 54 V N 1.750 121.667 119.914 0.005 0.000 2.239 54 V HA 0.033 4.154 4.120 0.001 0.000 0.242 54 V C 2.620 178.720 176.094 0.009 0.000 1.038 54 V CA 1.282 63.590 62.300 0.012 0.000 1.002 54 V CB -1.534 30.301 31.823 0.021 0.000 0.641 54 V HN 0.561 nan 8.190 nan 0.000 0.449 55 I N 2.530 123.103 120.570 0.005 0.000 2.530 55 I HA -0.156 4.015 4.170 0.001 0.000 0.257 55 I C 2.215 178.333 176.117 0.002 0.000 1.179 55 I CA 2.372 63.674 61.300 0.003 0.000 1.440 55 I CB -0.796 37.203 38.000 -0.001 0.000 1.087 55 I HN 0.510 nan 8.210 nan 0.000 0.440 56 S N -0.091 115.610 115.700 0.002 0.000 2.483 56 S HA 0.106 4.576 4.470 0.001 0.000 0.221 56 S C 2.147 176.750 174.600 0.004 0.000 1.030 56 S CA 0.071 58.272 58.200 0.002 0.000 0.925 56 S CB -0.540 62.660 63.200 -0.000 0.000 0.795 56 S HN 0.550 nan 8.310 nan 0.000 0.511 57 R N 1.265 121.768 120.500 0.005 0.000 2.148 57 R HA 0.191 4.532 4.340 0.001 0.000 0.223 57 R C 2.288 178.593 176.300 0.008 0.000 1.088 57 R CA 0.992 57.096 56.100 0.007 0.000 0.985 57 R CB -0.524 29.781 30.300 0.009 0.000 0.880 57 R HN 0.520 nan 8.270 nan 0.000 0.451 58 A N 0.785 123.610 122.820 0.008 0.000 1.930 58 A HA -0.094 4.227 4.320 0.001 0.000 0.217 58 A C 2.037 179.626 177.584 0.007 0.000 1.175 58 A CA 0.975 53.017 52.037 0.009 0.000 0.627 58 A CB -0.366 18.640 19.000 0.009 0.000 0.815 58 A HN 0.295 nan 8.150 nan 0.000 0.443 59 L N -0.809 120.418 121.223 0.006 0.000 2.056 59 L HA -0.181 4.159 4.340 0.001 0.000 0.207 59 L C 2.453 179.327 176.870 0.006 0.000 1.078 59 L CA 1.638 56.482 54.840 0.006 0.000 0.749 59 L CB -0.794 41.269 42.059 0.007 0.000 0.901 59 L HN 0.377 nan 8.230 nan 0.000 0.433 60 E N 0.498 120.701 120.200 0.006 0.000 2.038 60 E HA -0.262 4.089 4.350 0.001 0.000 0.195 60 E C 2.045 178.649 176.600 0.005 0.000 1.000 60 E CA 1.394 57.797 56.400 0.005 0.000 0.803 60 E CB -0.024 29.679 29.700 0.005 0.000 0.750 60 E HN 0.230 nan 8.360 nan 0.000 0.448 61 K N 0.783 121.187 120.400 0.007 0.000 1.981 61 K HA -0.248 4.073 4.320 0.001 0.000 0.228 61 K C 1.957 178.561 176.600 0.007 0.000 1.050 61 K CA 1.867 58.159 56.287 0.008 0.000 1.001 61 K CB -0.588 31.919 32.500 0.010 0.000 0.738 61 K HN 0.148 nan 8.250 nan 0.000 0.447 62 A N 0.284 123.108 122.820 0.007 0.000 2.204 62 A HA -0.208 4.113 4.320 0.001 0.000 0.220 62 A C 1.060 178.646 177.584 0.003 0.000 1.165 62 A CA 2.034 54.074 52.037 0.005 0.000 0.671 62 A CB -0.553 18.449 19.000 0.004 0.000 0.792 62 A HN 0.526 nan 8.150 nan 0.000 0.473 63 K N -2.710 117.693 120.400 0.004 0.000 2.971 63 K HA -0.198 4.122 4.320 0.001 0.000 0.265 63 K C -0.389 176.212 176.600 0.001 0.000 1.052 63 K CA 0.936 57.224 56.287 0.002 0.000 0.780 63 K CB -2.136 30.365 32.500 0.001 0.000 1.214 63 K HN 0.557 nan 8.250 nan 0.000 0.478 64 I N -0.193 120.379 120.570 0.003 0.000 2.498 64 I HA 0.292 4.462 4.170 0.001 0.000 0.301 64 I C 0.342 176.464 176.117 0.008 0.000 0.984 64 I CA -0.172 61.131 61.300 0.004 0.000 1.204 64 I CB 1.613 39.615 38.000 0.003 0.000 1.362 64 I HN 0.176 nan 8.210 nan 0.000 0.471 65 S N 4.838 120.544 115.700 0.011 0.000 2.576 65 S HA 0.213 4.683 4.470 0.001 0.000 0.272 65 S C 1.471 176.099 174.600 0.046 0.000 1.352 65 S CA -0.149 58.063 58.200 0.020 0.000 1.021 65 S CB 0.288 63.492 63.200 0.006 0.000 0.887 65 S HN 0.523 nan 8.310 nan 0.000 0.542 66 I N 2.602 123.212 120.570 0.066 0.000 2.546 66 I HA -0.115 4.055 4.170 0.001 0.000 0.255 66 I C 2.017 178.199 176.117 0.109 0.000 1.163 66 I CA 0.885 62.229 61.300 0.075 0.000 1.457 66 I CB -0.454 37.589 38.000 0.072 0.000 1.092 66 I HN 0.781 nan 8.210 nan 0.000 0.434 67 H N 0.819 119.880 119.070 -0.015 0.000 2.456 67 H HA -0.150 4.407 4.556 0.001 0.000 0.296 67 H C 1.332 176.648 175.328 -0.021 0.000 1.079 67 H CA 1.181 57.220 56.048 -0.016 0.000 1.322 67 H CB 0.171 29.925 29.762 -0.013 0.000 1.388 67 H HN 0.367 nan 8.280 nan 0.000 0.538 68 D N 0.404 120.861 120.400 0.096 0.000 2.269 68 D HA -0.044 4.597 4.640 0.001 0.000 0.208 68 D C 0.633 176.933 176.300 -0.000 0.000 0.963 68 D CA 0.321 54.344 54.000 0.039 0.000 0.864 68 D CB 0.082 40.898 40.800 0.026 0.000 0.936 68 D HN 0.201 nan 8.370 nan 0.000 0.505 69 I N 1.862 122.426 120.570 -0.010 0.000 2.587 69 I HA -0.047 4.123 4.170 0.001 0.000 0.284 69 I C 0.799 176.878 176.117 -0.062 0.000 1.134 69 I CA 0.377 61.656 61.300 -0.036 0.000 1.410 69 I CB 0.759 38.739 38.000 -0.034 0.000 1.392 69 I HN -0.154 nan 8.210 nan 0.000 0.545 70 D N 4.918 125.265 120.400 -0.087 0.000 2.320 70 D HA 0.177 4.817 4.640 0.001 0.000 0.228 70 D C 0.699 176.893 176.300 -0.176 0.000 0.978 70 D CA 0.830 54.753 54.000 -0.128 0.000 0.905 70 D CB 0.515 41.225 40.800 -0.149 0.000 1.051 70 D HN 0.314 nan 8.370 nan 0.000 0.471 71 L N 0.479 121.585 121.223 -0.195 0.000 2.304 71 L HA 0.517 4.858 4.340 0.001 0.000 0.268 71 L C -1.145 175.664 176.870 -0.102 0.000 1.010 71 L CA -0.701 54.012 54.840 -0.212 0.000 0.813 71 L CB 1.978 43.845 42.059 -0.321 0.000 1.315 71 L HN -0.098 nan 8.230 nan 0.000 0.445 72 I N 1.805 122.343 120.570 -0.053 0.000 2.540 72 I HA 0.249 4.420 4.170 0.001 0.000 0.280 72 I C -0.080 176.083 176.117 0.077 0.000 1.083 72 I CA -0.406 60.901 61.300 0.011 0.000 1.080 72 I CB 1.662 39.675 38.000 0.022 0.000 1.205 72 I HN 0.594 nan 8.210 nan 0.000 0.459 73 G N 6.105 114.938 108.800 0.056 0.000 2.347 73 G HA2 0.592 4.552 3.960 0.001 0.000 0.314 73 G HA3 0.592 4.552 3.960 0.001 0.000 0.314 73 G C -0.692 174.270 174.900 0.104 0.000 1.126 73 G CA -0.310 44.824 45.100 0.057 0.000 0.929 73 G HN 0.517 nan 8.290 nan 0.000 0.441 74 F N 1.273 121.227 119.950 0.006 0.000 2.461 74 F HA 0.733 5.261 4.527 0.000 0.000 0.332 74 F C 0.581 176.398 175.800 0.029 0.000 1.073 74 F CA -1.318 56.686 58.000 0.007 0.000 1.017 74 F CB 1.503 40.502 39.000 -0.001 0.000 1.301 74 F HN 0.361 nan 8.300 nan 0.000 0.492 75 S N 2.392 118.131 115.700 0.065 0.000 2.835 75 S HA 0.206 4.676 4.470 0.001 0.000 0.286 75 S C 0.665 175.283 174.600 0.030 0.000 1.194 75 S CA -0.473 57.723 58.200 -0.007 0.000 1.031 75 S CB 0.245 63.516 63.200 0.118 0.000 1.216 75 S HN 0.920 nan 8.310 nan 0.000 0.502 76 M N 2.143 121.571 119.600 -0.286 0.000 2.492 76 M HA 0.236 4.716 4.480 0.001 0.000 0.262 76 M C 1.015 177.345 176.300 0.050 0.000 1.090 76 M CA 0.362 55.630 55.300 -0.053 0.000 1.110 76 M CB -0.773 31.653 32.600 -0.290 0.000 1.407 76 M HN 0.585 nan 8.290 nan 0.000 0.470 77 G N 2.121 111.023 108.800 0.171 0.000 2.518 77 G HA2 0.211 4.172 3.960 0.001 0.000 0.284 77 G HA3 0.211 4.172 3.960 0.001 0.000 0.284 77 G C -2.620 172.441 174.900 0.270 0.000 1.362 77 G CA -0.919 44.428 45.100 0.413 0.000 1.065 77 G HN 0.258 nan 8.290 nan 0.000 0.561 78 P HA 0.396 nan 4.420 nan 0.000 0.266 78 P C 0.476 177.818 177.300 0.070 0.000 1.195 78 P CA 0.902 64.105 63.100 0.172 0.000 0.768 78 P CB 1.157 32.959 31.700 0.171 0.000 0.838 79 G N 1.266 110.097 108.800 0.052 0.000 2.336 79 G HA2 0.247 4.208 3.960 0.001 0.000 0.286 79 G HA3 0.247 4.208 3.960 0.001 0.000 0.286 79 G C -1.848 173.064 174.900 0.021 0.000 1.269 79 G CA -0.840 44.266 45.100 0.009 0.000 0.873 79 G HN 0.397 nan 8.290 nan 0.000 0.494 80 L N 1.511 122.739 121.223 0.007 0.000 2.265 80 L HA 0.502 4.842 4.340 0.001 0.000 0.288 80 L C 1.928 178.807 176.870 0.015 0.000 1.058 80 L CA -0.155 54.688 54.840 0.005 0.000 0.809 80 L CB 1.318 43.361 42.059 -0.026 0.000 1.179 80 L HN 0.904 nan 8.230 nan 0.000 0.429 81 A N 6.064 128.894 122.820 0.017 0.000 1.881 81 A HA -0.156 4.164 4.320 0.001 0.000 0.219 81 A C -0.338 177.256 177.584 0.016 0.000 1.215 81 A CA 1.943 53.991 52.037 0.018 0.000 0.648 81 A CB -1.693 17.315 19.000 0.014 0.000 0.832 81 A HN 0.695 nan 8.150 nan 0.000 0.455 82 P HA -0.095 nan 4.420 nan 0.000 0.218 82 P C 1.583 178.903 177.300 0.034 0.000 1.146 82 P CA 1.798 64.900 63.100 0.004 0.000 0.813 82 P CB -0.092 31.596 31.700 -0.019 0.000 0.778 83 S N -0.850 114.884 115.700 0.057 0.000 2.348 83 S HA -0.009 4.462 4.470 0.001 0.000 0.219 83 S C 1.859 176.499 174.600 0.066 0.000 1.033 83 S CA 0.832 59.109 58.200 0.130 0.000 0.974 83 S CB -1.105 62.175 63.200 0.134 0.000 0.868 83 S HN 0.093 nan 8.310 nan 0.000 0.459 84 L N 1.742 122.996 121.223 0.051 0.000 2.013 84 L HA -0.205 4.135 4.340 0.001 0.000 0.212 84 L C 2.732 179.631 176.870 0.048 0.000 1.073 84 L CA 1.470 56.350 54.840 0.067 0.000 0.753 84 L CB -0.727 41.377 42.059 0.075 0.000 0.890 84 L HN 0.280 nan 8.230 nan 0.000 0.432 85 R N -0.297 120.218 120.500 0.026 0.000 2.091 85 R HA -0.137 4.203 4.340 0.001 0.000 0.238 85 R C 2.214 178.499 176.300 -0.024 0.000 1.136 85 R CA 1.423 57.520 56.100 -0.004 0.000 0.959 85 R CB -0.923 29.375 30.300 -0.004 0.000 0.856 85 R HN 0.244 nan 8.270 nan 0.000 0.437 86 V N 1.174 121.087 119.914 -0.001 0.000 2.343 86 V HA -0.233 3.888 4.120 0.001 0.000 0.247 86 V C 2.247 178.322 176.094 -0.032 0.000 1.051 86 V CA 2.347 64.645 62.300 -0.004 0.000 1.036 86 V CB -0.606 31.246 31.823 0.048 0.000 0.654 86 V HN 0.437 nan 8.190 nan 0.000 0.451 87 T N 0.071 114.610 114.554 -0.024 0.000 2.851 87 T HA -0.020 4.330 4.350 0.001 0.000 0.262 87 T C 2.084 176.701 174.700 -0.139 0.000 1.043 87 T CA 1.216 63.296 62.100 -0.032 0.000 1.140 87 T CB -0.417 68.474 68.868 0.039 0.000 0.872 87 T HN 0.532 nan 8.240 nan 0.000 0.446 88 A N 2.052 124.759 122.820 -0.190 0.000 1.859 88 A HA -0.198 4.122 4.320 0.001 0.000 0.217 88 A C 2.547 179.870 177.584 -0.436 0.000 1.198 88 A CA 2.429 54.140 52.037 -0.544 0.000 0.629 88 A CB -1.594 17.242 19.000 -0.273 0.000 0.830 88 A HN 0.462 nan 8.150 nan 0.000 0.446 89 T N 0.463 114.881 114.554 -0.226 0.000 2.544 89 T HA -0.165 4.186 4.350 0.001 0.000 0.264 89 T C 2.231 176.838 174.700 -0.155 0.000 1.096 89 T CA 2.505 64.507 62.100 -0.163 0.000 1.181 89 T CB -0.892 67.918 68.868 -0.096 0.000 0.864 89 T HN 0.753 nan 8.240 nan 0.000 0.415 90 A N 1.597 124.345 122.820 -0.120 0.000 1.940 90 A HA -0.127 4.194 4.320 0.001 0.000 0.221 90 A C 2.622 180.140 177.584 -0.110 0.000 1.190 90 A CA 2.607 54.589 52.037 -0.092 0.000 0.647 90 A CB -1.305 17.657 19.000 -0.063 0.000 0.821 90 A HN 0.606 nan 8.150 nan 0.000 0.457 91 A N -0.857 121.860 122.820 -0.172 0.000 1.855 91 A HA -0.128 4.192 4.320 0.001 0.000 0.215 91 A C 2.186 179.670 177.584 -0.168 0.000 1.191 91 A CA 1.430 53.365 52.037 -0.169 0.000 0.613 91 A CB -0.523 18.317 19.000 -0.267 0.000 0.829 91 A HN 0.532 nan 8.150 nan 0.000 0.442 92 R N -0.967 119.389 120.500 -0.240 0.000 2.185 92 R HA -0.153 4.188 4.340 0.001 0.000 0.247 92 R C 2.353 178.593 176.300 -0.101 0.000 1.159 92 R CA 1.809 57.810 56.100 -0.165 0.000 0.988 92 R CB -0.490 29.704 30.300 -0.176 0.000 0.871 92 R HN 0.719 nan 8.270 nan 0.000 0.458 93 T N -0.662 113.836 114.554 -0.094 0.000 2.976 93 T HA 0.065 4.415 4.350 0.001 0.000 0.257 93 T C 1.852 176.520 174.700 -0.053 0.000 1.051 93 T CA 0.352 62.413 62.100 -0.065 0.000 1.141 93 T CB 0.080 68.913 68.868 -0.057 0.000 0.881 93 T HN 0.111 nan 8.240 nan 0.000 0.461 94 I N 2.566 123.104 120.570 -0.054 0.000 2.315 94 I HA -0.123 4.047 4.170 0.001 0.000 0.248 94 I C 3.008 179.102 176.117 -0.040 0.000 1.117 94 I CA 1.408 62.683 61.300 -0.041 0.000 1.404 94 I CB -0.646 37.334 38.000 -0.033 0.000 1.071 94 I HN 0.438 nan 8.210 nan 0.000 0.419 95 S N 0.940 116.615 115.700 -0.042 0.000 2.365 95 S HA -0.157 4.314 4.470 0.001 0.000 0.225 95 S C 1.977 176.554 174.600 -0.039 0.000 1.039 95 S CA 1.461 59.640 58.200 -0.035 0.000 1.033 95 S CB -1.069 62.115 63.200 -0.027 0.000 0.887 95 S HN 0.265 nan 8.310 nan 0.000 0.447 96 V N 2.246 122.136 119.914 -0.040 0.000 2.346 96 V HA -0.023 4.098 4.120 0.001 0.000 0.244 96 V C 2.549 178.619 176.094 -0.040 0.000 1.037 96 V CA 1.419 63.696 62.300 -0.038 0.000 1.029 96 V CB -0.852 30.950 31.823 -0.035 0.000 0.663 96 V HN 0.487 nan 8.190 nan 0.000 0.454 97 L N 1.418 122.618 121.223 -0.038 0.000 2.051 97 L HA -0.213 4.127 4.340 0.001 0.000 0.214 97 L C 2.378 179.221 176.870 -0.043 0.000 1.076 97 L CA 3.141 57.961 54.840 -0.034 0.000 0.758 97 L CB -1.134 40.908 42.059 -0.028 0.000 0.890 97 L HN 0.666 nan 8.230 nan 0.000 0.433 98 T N -3.640 110.881 114.554 -0.054 0.000 3.065 98 T HA 0.244 4.595 4.350 0.001 0.000 0.252 98 T C 1.221 175.854 174.700 -0.113 0.000 1.099 98 T CA 0.461 62.513 62.100 -0.081 0.000 1.063 98 T CB -0.180 68.648 68.868 -0.065 0.000 0.948 98 T HN 0.653 nan 8.240 nan 0.000 0.506 99 G N 2.079 110.830 108.800 -0.082 0.000 2.368 99 G HA2 -0.117 3.843 3.960 0.001 0.000 0.290 99 G HA3 -0.117 3.843 3.960 0.001 0.000 0.290 99 G C -0.342 174.513 174.900 -0.075 0.000 1.098 99 G CA -0.135 44.919 45.100 -0.078 0.000 1.073 99 G HN 0.600 nan 8.290 nan 0.000 0.511 100 K N -0.873 119.491 120.400 -0.059 0.000 2.469 100 K HA 0.650 4.971 4.320 0.001 0.000 0.268 100 K C -2.359 174.220 176.600 -0.034 0.000 1.027 100 K CA -1.779 54.474 56.287 -0.057 0.000 0.893 100 K CB 0.830 33.284 32.500 -0.077 0.000 1.460 100 K HN 0.084 nan 8.250 nan 0.000 0.449 101 P HA 0.429 nan 4.420 nan 0.000 0.293 101 P C -0.607 176.700 177.300 0.012 0.000 1.298 101 P CA -0.520 62.584 63.100 0.007 0.000 0.757 101 P CB 0.613 32.325 31.700 0.019 0.000 1.262 102 I N -0.862 119.748 120.570 0.066 0.000 2.728 102 I HA 0.324 4.495 4.170 0.001 0.000 0.286 102 I C -1.738 174.474 176.117 0.158 0.000 1.623 102 I CA -0.709 60.654 61.300 0.105 0.000 1.048 102 I CB 0.769 38.835 38.000 0.110 0.000 1.474 102 I HN 0.275 nan 8.210 nan 0.000 0.439 103 I N 3.873 124.537 120.570 0.156 0.000 2.785 103 I HA 0.837 5.008 4.170 0.001 0.000 0.302 103 I C -0.032 176.071 176.117 -0.024 0.000 1.069 103 I CA -0.849 60.520 61.300 0.116 0.000 1.045 103 I CB 2.104 40.164 38.000 0.101 0.000 1.236 103 I HN 0.600 nan 8.210 nan 0.000 0.429 104 G N 4.189 112.884 108.800 -0.174 0.000 2.339 104 G HA2 0.518 4.478 3.960 0.001 0.000 0.287 104 G HA3 0.518 4.478 3.960 0.001 0.000 0.287 104 G C -0.400 174.294 174.900 -0.343 0.000 1.163 104 G CA -0.360 44.308 45.100 -0.719 0.000 0.872 104 G HN 0.482 nan 8.290 nan 0.000 0.464 105 V N 2.696 122.388 119.914 -0.370 0.000 2.837 105 V HA 0.312 4.432 4.120 0.001 0.000 0.310 105 V C 0.543 176.675 176.094 0.063 0.000 1.059 105 V CA -1.175 61.072 62.300 -0.089 0.000 1.004 105 V CB 1.840 33.604 31.823 -0.099 0.000 1.045 105 V HN 0.824 nan 8.190 nan 0.000 0.465 106 N N 0.494 119.276 118.700 0.137 0.000 2.455 106 N HA 0.119 4.859 4.740 0.001 0.000 0.280 106 N C 0.818 176.336 175.510 0.013 0.000 1.055 106 N CA -0.292 52.832 53.050 0.123 0.000 0.961 106 N CB 1.167 39.523 38.487 -0.219 0.000 1.121 106 N HN 0.854 nan 8.380 nan 0.000 0.476 107 H N 5.462 124.524 119.070 -0.013 0.000 2.253 107 H HA -0.005 4.552 4.556 0.001 0.000 0.296 107 H C -1.069 174.151 175.328 -0.179 0.000 1.074 107 H CA 2.381 58.387 56.048 -0.069 0.000 1.263 107 H CB -0.663 29.109 29.762 0.017 0.000 1.363 107 H HN 0.561 nan 8.280 nan 0.000 0.489 108 P HA -0.163 nan 4.420 nan 0.000 0.216 108 P C 1.997 179.057 177.300 -0.400 0.000 1.150 108 P CA 1.157 64.016 63.100 -0.401 0.000 0.837 108 P CB -0.115 31.387 31.700 -0.330 0.000 0.786 109 L N -0.405 120.627 121.223 -0.317 0.000 2.051 109 L HA -0.217 4.124 4.340 0.001 0.000 0.214 109 L C 2.281 178.987 176.870 -0.273 0.000 1.076 109 L CA 2.443 57.099 54.840 -0.307 0.000 0.758 109 L CB -1.408 40.558 42.059 -0.156 0.000 0.890 109 L HN 0.096 nan 8.230 nan 0.000 0.433 110 G N -1.651 106.966 108.800 -0.305 0.000 2.469 110 G HA2 -0.305 3.655 3.960 0.001 0.000 0.220 110 G HA3 -0.305 3.655 3.960 0.001 0.000 0.220 110 G C 1.310 176.017 174.900 -0.321 0.000 1.136 110 G CA 0.729 45.637 45.100 -0.319 0.000 0.759 110 G HN 0.479 nan 8.290 nan 0.000 0.562 111 H N 0.412 119.281 119.070 -0.335 0.000 2.357 111 H HA 0.059 4.616 4.556 0.001 0.000 0.301 111 H C 2.741 177.937 175.328 -0.219 0.000 1.082 111 H CA 1.027 56.913 56.048 -0.271 0.000 1.342 111 H CB -0.134 29.409 29.762 -0.365 0.000 1.389 111 H HN 0.352 nan 8.280 nan 0.000 0.511 112 I N 0.733 121.208 120.570 -0.159 0.000 2.113 112 I HA -0.212 3.958 4.170 0.001 0.000 0.238 112 I C 2.404 178.450 176.117 -0.118 0.000 1.070 112 I CA 1.245 62.434 61.300 -0.184 0.000 1.332 112 I CB -0.165 37.591 38.000 -0.406 0.000 1.044 112 I HN 0.113 nan 8.210 nan 0.000 0.402 113 E N 0.460 120.589 120.200 -0.119 0.000 2.150 113 E HA -0.186 4.164 4.350 0.001 0.000 0.193 113 E C 2.071 178.613 176.600 -0.097 0.000 0.985 113 E CA 1.076 57.437 56.400 -0.065 0.000 0.814 113 E CB -0.221 29.452 29.700 -0.045 0.000 0.752 113 E HN 0.394 nan 8.360 nan 0.000 0.466 114 I N 0.727 121.231 120.570 -0.109 0.000 2.233 114 I HA -0.063 4.107 4.170 0.001 0.000 0.243 114 I C 2.156 178.184 176.117 -0.149 0.000 1.093 114 I CA 1.468 62.690 61.300 -0.130 0.000 1.380 114 I CB -0.737 37.209 38.000 -0.088 0.000 1.067 114 I HN 0.031 nan 8.210 nan 0.000 0.413 115 G N 0.173 108.919 108.800 -0.090 0.000 2.421 115 G HA2 -0.300 3.660 3.960 0.001 0.000 0.216 115 G HA3 -0.300 3.660 3.960 0.001 0.000 0.216 115 G C 1.922 176.752 174.900 -0.116 0.000 1.171 115 G CA 0.859 45.910 45.100 -0.081 0.000 0.775 115 G HN 0.367 nan 8.290 nan 0.000 0.543 116 R N 0.511 120.951 120.500 -0.101 0.000 2.080 116 R HA -0.124 4.216 4.340 0.001 0.000 0.236 116 R C 2.608 178.813 176.300 -0.158 0.000 1.137 116 R CA 1.847 57.877 56.100 -0.117 0.000 0.943 116 R CB -0.384 29.889 30.300 -0.044 0.000 0.846 116 R HN 0.387 nan 8.270 nan 0.000 0.431 117 R N 0.088 120.503 120.500 -0.141 0.000 2.097 117 R HA -0.139 4.202 4.340 0.001 0.000 0.236 117 R C 2.090 178.282 176.300 -0.180 0.000 1.135 117 R CA 2.146 58.153 56.100 -0.154 0.000 0.934 117 R CB -0.633 29.574 30.300 -0.156 0.000 0.846 117 R HN 0.184 nan 8.270 nan 0.000 0.431 118 V N 0.672 120.461 119.914 -0.209 0.000 2.568 118 V HA -0.240 3.880 4.120 0.001 0.000 0.253 118 V C 2.361 178.349 176.094 -0.176 0.000 1.072 118 V CA 2.215 64.385 62.300 -0.217 0.000 1.084 118 V CB -0.379 31.274 31.823 -0.283 0.000 0.676 118 V HN 0.821 nan 8.190 nan 0.000 0.469 119 T N -4.177 110.245 114.554 -0.221 0.000 3.046 119 T HA 0.341 4.692 4.350 0.001 0.000 0.242 119 T C 1.493 175.961 174.700 -0.386 0.000 1.018 119 T CA 1.084 63.006 62.100 -0.297 0.000 1.131 119 T CB 0.840 69.437 68.868 -0.452 0.000 0.904 119 T HN 1.003 nan 8.240 nan 0.000 0.459 120 G N 1.394 109.958 108.800 -0.394 0.000 2.141 120 G HA2 0.194 4.155 3.960 0.001 0.000 0.164 120 G HA3 0.194 4.155 3.960 0.001 0.000 0.164 120 G C 0.120 174.795 174.900 -0.375 0.000 1.009 120 G CA -0.142 44.780 45.100 -0.298 0.000 0.677 120 G HN 1.068 nan 8.290 nan 0.000 0.508 121 A N -0.178 122.325 122.820 -0.528 0.000 2.409 121 A HA 0.771 5.091 4.320 0.001 0.000 0.262 121 A C 1.365 178.891 177.584 -0.096 0.000 1.113 121 A CA 0.161 52.000 52.037 -0.331 0.000 0.790 121 A CB 0.347 19.177 19.000 -0.283 0.000 1.046 121 A HN 0.550 nan 8.150 nan 0.000 0.496 122 I N 0.216 120.782 120.570 -0.006 0.000 2.703 122 I HA 0.032 4.203 4.170 0.001 0.000 0.259 122 I C 0.172 176.304 176.117 0.025 0.000 1.151 122 I CA 0.941 62.246 61.300 0.008 0.000 1.470 122 I CB 0.357 38.367 38.000 0.017 0.000 1.112 122 I HN 0.680 nan 8.210 nan 0.000 0.437 123 D N 0.497 120.927 120.400 0.050 0.000 2.881 123 D HA 0.184 4.824 4.640 0.001 0.000 0.238 123 D C -2.753 173.602 176.300 0.092 0.000 1.368 123 D CA -1.114 52.923 54.000 0.062 0.000 0.871 123 D CB 1.099 41.920 40.800 0.034 0.000 1.516 123 D HN -0.086 nan 8.370 nan 0.000 0.544 124 P HA 0.425 nan 4.420 nan 0.000 0.283 124 P C -0.411 176.962 177.300 0.122 0.000 1.271 124 P CA -0.730 62.447 63.100 0.129 0.000 0.841 124 P CB 1.281 33.071 31.700 0.150 0.000 1.122 125 V N 1.272 121.245 119.914 0.098 0.000 2.567 125 V HA 0.452 4.573 4.120 0.001 0.000 0.289 125 V C 0.351 176.495 176.094 0.083 0.000 1.049 125 V CA -0.247 62.107 62.300 0.089 0.000 0.969 125 V CB 0.857 32.719 31.823 0.066 0.000 0.995 125 V HN 0.558 nan 8.190 nan 0.000 0.471 126 M N 5.394 125.040 119.600 0.076 0.000 2.311 126 M HA 0.616 5.096 4.480 0.001 0.000 0.325 126 M C -1.319 175.019 176.300 0.064 0.000 1.061 126 M CA -0.536 54.796 55.300 0.053 0.000 0.957 126 M CB 1.550 34.157 32.600 0.012 0.000 1.646 126 M HN 0.564 nan 8.290 nan 0.000 0.434 127 L N 6.372 127.631 121.223 0.060 0.000 2.297 127 L HA 0.439 4.779 4.340 0.001 0.000 0.277 127 L C -1.975 174.963 176.870 0.113 0.000 1.040 127 L CA -0.230 54.652 54.840 0.069 0.000 0.867 127 L CB 0.352 42.429 42.059 0.030 0.000 1.244 127 L HN 0.724 nan 8.230 nan 0.000 0.433 128 Y N 5.850 126.133 120.300 -0.029 0.000 2.556 128 Y HA 0.470 5.021 4.550 0.001 0.000 0.352 128 Y C -0.341 175.534 175.900 -0.043 0.000 1.006 128 Y CA -1.323 56.748 58.100 -0.047 0.000 1.277 128 Y CB 0.761 39.214 38.460 -0.012 0.000 1.136 128 Y HN 0.398 nan 8.280 nan 0.000 0.523 129 V N 3.012 122.877 119.914 -0.081 0.000 2.266 129 V HA 0.511 4.632 4.120 0.001 0.000 0.266 129 V C 0.207 176.154 176.094 -0.244 0.000 1.036 129 V CA -0.324 61.856 62.300 -0.199 0.000 0.828 129 V CB 0.204 31.954 31.823 -0.122 0.000 1.081 129 V HN 0.637 nan 8.190 nan 0.000 0.449 130 S N 3.197 118.642 115.700 -0.426 0.000 2.626 130 S HA 0.732 5.203 4.470 0.001 0.000 0.243 130 S C 1.586 176.075 174.600 -0.186 0.000 1.116 130 S CA 0.500 58.546 58.200 -0.256 0.000 1.089 130 S CB 1.038 64.094 63.200 -0.240 0.000 1.180 130 S HN 0.839 nan 8.310 nan 0.000 0.523 131 G N 0.353 109.088 108.800 -0.109 0.000 2.705 131 G HA2 0.067 4.027 3.960 0.001 0.000 0.214 131 G HA3 0.067 4.027 3.960 0.001 0.000 0.214 131 G C 0.941 175.788 174.900 -0.087 0.000 1.321 131 G CA 0.852 45.918 45.100 -0.058 0.000 0.826 131 G HN 0.806 nan 8.290 nan 0.000 0.595 132 G N -0.232 108.525 108.800 -0.071 0.000 3.523 132 G HA2 0.324 4.284 3.960 0.001 0.000 0.270 132 G HA3 0.324 4.284 3.960 0.001 0.000 0.270 132 G C -0.058 174.783 174.900 -0.097 0.000 1.134 132 G CA -0.464 44.597 45.100 -0.065 0.000 0.825 132 G HN 0.421 nan 8.290 nan 0.000 0.534 133 N N 0.273 118.856 118.700 -0.195 0.000 2.479 133 N HA 0.396 5.137 4.740 0.001 0.000 0.261 133 N C -1.092 174.251 175.510 -0.278 0.000 0.979 133 N CA -0.289 52.602 53.050 -0.265 0.000 0.930 133 N CB 1.759 39.919 38.487 -0.545 0.000 1.172 133 N HN -0.142 nan 8.380 nan 0.000 0.499 134 T N 2.570 117.049 114.554 -0.124 0.000 2.947 134 T HA 0.276 4.627 4.350 0.001 0.000 0.337 134 T C -0.655 174.058 174.700 0.022 0.000 1.139 134 T CA -0.583 61.486 62.100 -0.052 0.000 0.992 134 T CB 0.383 69.285 68.868 0.057 0.000 1.043 134 T HN 0.280 nan 8.240 nan 0.000 0.498 135 Q N 1.764 121.587 119.800 0.039 0.000 2.337 135 Q HA 0.601 4.941 4.340 0.001 0.000 0.266 135 Q C -1.111 174.964 176.000 0.124 0.000 1.023 135 Q CA -0.792 55.084 55.803 0.122 0.000 0.829 135 Q CB 3.333 32.225 28.738 0.257 0.000 1.306 135 Q HN 0.402 nan 8.270 nan 0.000 0.449 136 V N 5.221 125.196 119.914 0.101 0.000 2.407 136 V HA 0.570 4.690 4.120 0.001 0.000 0.291 136 V C -0.797 175.348 176.094 0.085 0.000 1.018 136 V CA -0.477 61.876 62.300 0.089 0.000 0.842 136 V CB 0.995 32.861 31.823 0.073 0.000 0.996 136 V HN 0.659 nan 8.190 nan 0.000 0.426 137 I N 4.229 124.852 120.570 0.088 0.000 2.828 137 I HA 1.038 5.209 4.170 0.001 0.000 0.302 137 I C -0.587 175.604 176.117 0.123 0.000 1.101 137 I CA -0.947 60.409 61.300 0.094 0.000 1.031 137 I CB 2.239 40.288 38.000 0.081 0.000 1.231 137 I HN 0.656 nan 8.210 nan 0.000 0.427 138 A N 2.260 125.173 122.820 0.154 0.000 2.547 138 A HA 0.506 4.827 4.320 0.001 0.000 0.297 138 A C -1.526 176.156 177.584 0.164 0.000 1.056 138 A CA -0.588 51.559 52.037 0.182 0.000 0.688 138 A CB 1.119 20.174 19.000 0.092 0.000 1.282 138 A HN 0.943 nan 8.150 nan 0.000 0.400 139 H N 1.714 120.808 119.070 0.040 0.000 3.017 139 H HA 0.479 5.035 4.556 0.001 0.000 0.276 139 H C 0.160 175.370 175.328 -0.197 0.000 1.062 139 H CA 0.962 56.824 56.048 -0.309 0.000 1.486 139 H CB 0.573 29.965 29.762 -0.618 0.000 1.507 139 H HN 0.275 nan 8.280 nan 0.000 0.508 140 V N 3.745 123.309 119.914 -0.583 0.000 3.444 140 V HA 0.034 4.154 4.120 0.001 0.000 0.210 140 V C 0.528 176.341 176.094 -0.467 0.000 1.217 140 V CA -0.002 62.066 62.300 -0.388 0.000 1.302 140 V CB 0.087 31.793 31.823 -0.196 0.000 1.341 140 V HN 0.629 nan 8.190 nan 0.000 0.522 141 N N 1.147 119.605 118.700 -0.403 0.000 3.298 141 N HA 0.357 5.097 4.740 0.001 0.000 0.292 141 N C 1.011 176.301 175.510 -0.366 0.000 1.271 141 N CA 0.807 53.673 53.050 -0.307 0.000 1.184 141 N CB 0.072 38.447 38.487 -0.186 0.000 1.452 141 N HN 0.648 nan 8.380 nan 0.000 0.534 142 G N 0.740 109.239 108.800 -0.501 0.000 2.205 142 G HA2 -0.336 3.625 3.960 0.001 0.000 0.269 142 G HA3 -0.336 3.625 3.960 0.001 0.000 0.269 142 G C 0.334 175.047 174.900 -0.311 0.000 0.977 142 G CA 0.467 45.383 45.100 -0.307 0.000 0.652 142 G HN 0.495 nan 8.290 nan 0.000 0.539 143 R N -1.814 118.371 120.500 -0.524 0.000 2.739 143 R HA 0.450 4.791 4.340 0.001 0.000 0.271 143 R C -1.194 174.879 176.300 -0.379 0.000 1.010 143 R CA -1.009 54.885 56.100 -0.344 0.000 0.897 143 R CB 0.987 31.176 30.300 -0.186 0.000 1.236 143 R HN 0.079 nan 8.270 nan 0.000 0.466 144 Y N 1.200 121.448 120.300 -0.087 0.000 2.436 144 Y HA 0.207 4.757 4.550 0.001 0.000 0.336 144 Y C 0.757 176.609 175.900 -0.080 0.000 1.049 144 Y CA 0.234 58.299 58.100 -0.058 0.000 1.294 144 Y CB 0.517 38.962 38.460 -0.025 0.000 1.179 144 Y HN 0.144 nan 8.280 nan 0.000 0.520 145 R N 2.128 122.664 120.500 0.059 0.000 2.460 145 R HA 0.606 4.946 4.340 0.001 0.000 0.303 145 R C -1.442 174.887 176.300 0.048 0.000 0.968 145 R CA -0.781 55.328 56.100 0.015 0.000 0.889 145 R CB 1.026 31.302 30.300 -0.039 0.000 1.123 145 R HN 0.484 nan 8.270 nan 0.000 0.455 146 V N 6.870 126.808 119.914 0.039 0.000 2.408 146 V HA 0.097 4.218 4.120 0.001 0.000 0.267 146 V C 1.193 177.311 176.094 0.040 0.000 1.047 146 V CA -0.106 62.224 62.300 0.050 0.000 0.937 146 V CB 1.024 32.879 31.823 0.053 0.000 0.999 146 V HN 0.799 nan 8.190 nan 0.000 0.472 147 L N 3.863 125.113 121.223 0.045 0.000 2.185 147 L HA 0.413 4.753 4.340 0.001 0.000 0.198 147 L C 1.323 178.215 176.870 0.037 0.000 1.079 147 L CA 1.069 55.930 54.840 0.036 0.000 0.780 147 L CB -0.308 41.773 42.059 0.038 0.000 0.955 147 L HN 0.736 nan 8.230 nan 0.000 0.462 148 G N -0.174 108.654 108.800 0.046 0.000 2.816 148 G HA2 0.638 4.598 3.960 0.001 0.000 0.288 148 G HA3 0.638 4.598 3.960 0.001 0.000 0.288 148 G C -1.436 173.498 174.900 0.056 0.000 1.334 148 G CA -0.177 44.950 45.100 0.045 0.000 0.978 148 G HN 0.318 nan 8.290 nan 0.000 0.493 149 E N -2.062 118.170 120.200 0.055 0.000 2.382 149 E HA 0.311 4.661 4.350 0.001 0.000 0.280 149 E C -1.195 175.451 176.600 0.076 0.000 1.161 149 E CA -0.892 55.550 56.400 0.070 0.000 0.905 149 E CB 0.576 30.315 29.700 0.065 0.000 1.268 149 E HN 0.543 nan 8.360 nan 0.000 0.426 150 T N 0.722 115.345 114.554 0.114 0.000 2.916 150 T HA 0.240 4.591 4.350 0.001 0.000 0.303 150 T C 0.747 175.499 174.700 0.088 0.000 1.025 150 T CA -0.081 62.109 62.100 0.151 0.000 1.142 150 T CB 0.218 69.240 68.868 0.257 0.000 0.947 150 T HN 0.459 nan 8.240 nan 0.000 0.544 151 L N 3.275 124.535 121.223 0.062 0.000 2.463 151 L HA 0.241 4.582 4.340 0.001 0.000 0.219 151 L C 1.582 178.481 176.870 0.048 0.000 1.088 151 L CA 0.275 55.139 54.840 0.040 0.000 0.849 151 L CB -0.054 42.014 42.059 0.015 0.000 1.012 151 L HN 0.700 nan 8.230 nan 0.000 0.468 152 D N -0.520 119.923 120.400 0.072 0.000 3.061 152 D HA 0.186 4.827 4.640 0.001 0.000 0.243 152 D C 0.093 176.445 176.300 0.087 0.000 1.572 152 D CA 0.003 54.046 54.000 0.071 0.000 1.269 152 D CB 0.277 41.116 40.800 0.066 0.000 1.023 152 D HN -0.161 nan 8.370 nan 0.000 0.280 153 I N 0.969 121.619 120.570 0.134 0.000 2.406 153 I HA 0.507 4.678 4.170 0.001 0.000 0.290 153 I C 0.589 176.721 176.117 0.024 0.000 0.999 153 I CA -0.982 60.365 61.300 0.080 0.000 1.124 153 I CB 1.399 39.439 38.000 0.066 0.000 1.289 153 I HN 0.276 nan 8.210 nan 0.000 0.441 154 G N 5.206 113.973 108.800 -0.056 0.000 2.265 154 G HA2 0.040 4.000 3.960 0.001 0.000 0.240 154 G HA3 0.040 4.000 3.960 0.001 0.000 0.240 154 G C 1.058 175.741 174.900 -0.362 0.000 1.270 154 G CA -0.042 44.956 45.100 -0.170 0.000 0.901 154 G HN 0.745 nan 8.290 nan 0.000 0.507 155 I N 2.770 122.959 120.570 -0.634 0.000 2.248 155 I HA -0.102 4.069 4.170 0.001 0.000 0.248 155 I C 2.484 178.363 176.117 -0.396 0.000 1.107 155 I CA 2.276 63.055 61.300 -0.868 0.000 1.373 155 I CB -0.429 37.085 38.000 -0.810 0.000 1.055 155 I HN 0.484 nan 8.210 nan 0.000 0.418 156 G N -0.138 108.508 108.800 -0.256 0.000 2.443 156 G HA2 -0.234 3.726 3.960 0.001 0.000 0.219 156 G HA3 -0.234 3.726 3.960 0.001 0.000 0.219 156 G C 1.468 176.304 174.900 -0.106 0.000 1.131 156 G CA 0.744 45.754 45.100 -0.150 0.000 0.775 156 G HN 0.406 nan 8.290 nan 0.000 0.547 157 N N 0.083 118.721 118.700 -0.103 0.000 2.251 157 N HA -0.002 4.739 4.740 0.001 0.000 0.181 157 N C 2.077 177.572 175.510 -0.025 0.000 1.019 157 N CA 0.487 53.516 53.050 -0.035 0.000 0.862 157 N CB -0.416 38.060 38.487 -0.018 0.000 0.992 157 N HN 0.123 nan 8.380 nan 0.000 0.429 158 M N 0.839 120.394 119.600 -0.075 0.000 2.144 158 M HA -0.110 4.370 4.480 0.001 0.000 0.260 158 M C 1.707 178.000 176.300 -0.011 0.000 1.067 158 M CA 1.216 56.491 55.300 -0.042 0.000 1.095 158 M CB -0.421 32.128 32.600 -0.084 0.000 1.365 158 M HN 0.085 nan 8.290 nan 0.000 0.406 159 I N 0.255 120.795 120.570 -0.050 0.000 2.127 159 I HA -0.361 3.809 4.170 0.001 0.000 0.241 159 I C 2.022 178.173 176.117 0.056 0.000 1.075 159 I CA 1.738 63.037 61.300 -0.002 0.000 1.334 159 I CB -0.603 37.371 38.000 -0.043 0.000 1.040 159 I HN 0.332 nan 8.210 nan 0.000 0.405 160 D N 0.483 120.890 120.400 0.012 0.000 2.183 160 D HA -0.136 4.505 4.640 0.001 0.000 0.203 160 D C 1.846 178.197 176.300 0.085 0.000 0.969 160 D CA 1.040 55.048 54.000 0.013 0.000 0.842 160 D CB 0.022 40.816 40.800 -0.010 0.000 0.957 160 D HN 0.303 nan 8.370 nan 0.000 0.484 161 K N -0.280 120.181 120.400 0.103 0.000 2.487 161 K HA 0.006 4.327 4.320 0.001 0.000 0.192 161 K C 1.438 178.127 176.600 0.149 0.000 1.027 161 K CA -0.085 56.267 56.287 0.109 0.000 1.054 161 K CB 0.156 32.709 32.500 0.089 0.000 0.824 161 K HN 0.129 nan 8.250 nan 0.000 0.510 162 F N 0.233 120.182 119.950 -0.003 0.000 2.317 162 F HA 0.060 4.588 4.527 0.001 0.000 0.290 162 F C 2.051 177.849 175.800 -0.002 0.000 1.075 162 F CA 0.598 58.594 58.000 -0.006 0.000 1.380 162 F CB 0.090 39.076 39.000 -0.023 0.000 1.093 162 F HN -0.051 nan 8.300 nan 0.000 0.524 163 A N 0.788 123.540 122.820 -0.113 0.000 1.933 163 A HA -0.172 4.149 4.320 0.001 0.000 0.218 163 A C 2.004 179.504 177.584 -0.140 0.000 1.175 163 A CA 1.456 53.376 52.037 -0.194 0.000 0.628 163 A CB -0.686 18.264 19.000 -0.084 0.000 0.814 163 A HN 0.450 nan 8.150 nan 0.000 0.444 164 R N -1.290 119.185 120.500 -0.042 0.000 2.363 164 R HA 0.135 4.475 4.340 0.001 0.000 0.236 164 R C 0.881 177.165 176.300 -0.027 0.000 0.966 164 R CA 0.598 56.696 56.100 -0.003 0.000 1.100 164 R CB 0.117 30.461 30.300 0.073 0.000 1.125 164 R HN 0.555 nan 8.270 nan 0.000 0.514 165 E N -1.281 118.866 120.200 -0.087 0.000 2.603 165 E HA 0.195 4.546 4.350 0.001 0.000 0.224 165 E C 0.253 176.756 176.600 -0.161 0.000 0.896 165 E CA 0.097 56.454 56.400 -0.072 0.000 1.224 165 E CB 0.951 30.655 29.700 0.008 0.000 1.206 165 E HN 0.184 nan 8.360 nan 0.000 0.576 166 A N 0.370 123.006 122.820 -0.308 0.000 2.630 166 A HA 0.579 4.899 4.320 0.001 0.000 0.290 166 A C 0.917 178.377 177.584 -0.205 0.000 1.267 166 A CA 0.046 51.877 52.037 -0.344 0.000 0.950 166 A CB -0.492 18.091 19.000 -0.696 0.000 1.144 166 A HN 0.280 nan 8.150 nan 0.000 0.527 167 G N 0.292 109.012 108.800 -0.133 0.000 2.331 167 G HA2 -0.175 3.786 3.960 0.001 0.000 0.254 167 G HA3 -0.175 3.786 3.960 0.001 0.000 0.254 167 G C -0.392 174.461 174.900 -0.079 0.000 0.879 167 G CA 0.705 45.755 45.100 -0.082 0.000 1.287 167 G HN 0.670 nan 8.290 nan 0.000 0.383 168 I N 3.048 123.579 120.570 -0.065 0.000 2.775 168 I HA 0.301 4.472 4.170 0.001 0.000 0.295 168 I C -1.982 174.125 176.117 -0.017 0.000 1.287 168 I CA -2.307 58.961 61.300 -0.052 0.000 1.029 168 I CB 2.735 40.687 38.000 -0.080 0.000 1.282 168 I HN 0.191 nan 8.210 nan 0.000 0.426 169 P HA -0.085 nan 4.420 nan 0.000 0.267 169 P C 0.434 177.762 177.300 0.046 0.000 1.195 169 P CA 0.112 63.226 63.100 0.023 0.000 0.773 169 P CB 0.598 32.300 31.700 0.002 0.000 0.837 170 F N 2.619 122.532 119.950 -0.062 0.000 2.583 170 F HA 0.037 4.564 4.527 0.001 0.000 0.297 170 F C -1.091 174.668 175.800 -0.069 0.000 1.131 170 F CA -0.516 57.442 58.000 -0.070 0.000 1.467 170 F CB -1.560 37.388 39.000 -0.086 0.000 1.097 170 F HN 0.246 nan 8.300 nan 0.000 0.586 171 P HA 0.057 nan 4.420 nan 0.000 0.251 171 P C 1.283 178.435 177.300 -0.247 0.000 1.624 171 P CA 0.549 63.508 63.100 -0.235 0.000 0.907 171 P CB -0.473 31.162 31.700 -0.108 0.000 1.867 172 G N 0.621 109.193 108.800 -0.380 0.000 2.421 172 G HA2 -0.220 3.740 3.960 0.001 0.000 0.216 172 G HA3 -0.220 3.740 3.960 0.001 0.000 0.216 172 G C 1.594 176.397 174.900 -0.161 0.000 1.171 172 G CA 0.718 45.672 45.100 -0.243 0.000 0.775 172 G HN 0.397 nan 8.290 nan 0.000 0.543 173 G N 2.060 110.747 108.800 -0.189 0.000 2.806 173 G HA2 -0.185 3.776 3.960 0.001 0.000 0.214 173 G HA3 -0.185 3.776 3.960 0.001 0.000 0.214 173 G C 0.360 175.226 174.900 -0.057 0.000 1.331 173 G CA 1.587 46.624 45.100 -0.105 0.000 0.807 173 G HN 0.439 nan 8.290 nan 0.000 0.644 174 P HA -0.106 nan 4.420 nan 0.000 0.217 174 P C 1.346 178.633 177.300 -0.021 0.000 1.148 174 P CA 1.706 64.789 63.100 -0.029 0.000 0.828 174 P CB -0.004 31.674 31.700 -0.038 0.000 0.783 175 E N 0.002 120.178 120.200 -0.039 0.000 2.153 175 E HA -0.124 4.227 4.350 0.001 0.000 0.194 175 E C 1.921 178.517 176.600 -0.007 0.000 0.988 175 E CA 1.030 57.413 56.400 -0.028 0.000 0.811 175 E CB -0.684 28.988 29.700 -0.048 0.000 0.746 175 E HN 0.271 nan 8.360 nan 0.000 0.466 176 I N -0.358 120.214 120.570 0.002 0.000 3.645 176 I HA 0.009 4.180 4.170 0.001 0.000 0.300 176 I C 2.204 178.347 176.117 0.043 0.000 1.260 176 I CA 0.229 61.552 61.300 0.037 0.000 1.365 176 I CB -0.071 37.968 38.000 0.065 0.000 1.077 176 I HN 0.153 nan 8.210 nan 0.000 0.439 177 E N 2.782 123.001 120.200 0.032 0.000 2.016 177 E HA -0.184 4.166 4.350 0.001 0.000 0.190 177 E C 1.481 178.112 176.600 0.052 0.000 0.985 177 E CA 0.856 57.283 56.400 0.046 0.000 0.802 177 E CB 0.104 29.830 29.700 0.044 0.000 0.762 177 E HN 0.393 nan 8.360 nan 0.000 0.448 178 K N 0.820 121.242 120.400 0.037 0.000 3.025 178 K HA 0.037 4.357 4.320 0.001 0.000 0.260 178 K C 1.203 177.827 176.600 0.039 0.000 1.023 178 K CA 0.171 56.480 56.287 0.037 0.000 1.194 178 K CB 0.270 32.783 32.500 0.023 0.000 1.094 178 K HN 0.244 nan 8.250 nan 0.000 0.460 179 L N -0.843 120.412 121.223 0.054 0.000 2.815 179 L HA 0.209 4.549 4.340 0.001 0.000 0.241 179 L C 1.792 178.716 176.870 0.090 0.000 1.047 179 L CA 0.392 55.267 54.840 0.059 0.000 0.939 179 L CB 0.116 42.207 42.059 0.054 0.000 1.490 179 L HN 0.318 nan 8.230 nan 0.000 0.510 180 A N 0.492 123.380 122.820 0.114 0.000 2.216 180 A HA -0.128 4.192 4.320 0.001 0.000 0.214 180 A C 2.021 179.757 177.584 0.252 0.000 1.160 180 A CA 0.843 52.999 52.037 0.197 0.000 0.725 180 A CB -0.305 18.775 19.000 0.132 0.000 0.784 180 A HN 0.392 nan 8.150 nan 0.000 0.472 181 M N -0.249 119.437 119.600 0.145 0.000 2.084 181 M HA -0.124 4.357 4.480 0.001 0.000 0.259 181 M C 1.811 178.144 176.300 0.055 0.000 1.072 181 M CA 1.767 57.133 55.300 0.110 0.000 1.107 181 M CB -1.246 31.395 32.600 0.068 0.000 1.299 181 M HN 0.305 nan 8.290 nan 0.000 0.413 182 K N 1.840 122.259 120.400 0.031 0.000 2.699 182 K HA 0.074 4.395 4.320 0.001 0.000 0.205 182 K C 0.183 176.754 176.600 -0.048 0.000 1.008 182 K CA -0.044 56.238 56.287 -0.009 0.000 1.100 182 K CB -1.221 31.281 32.500 0.003 0.000 0.878 182 K HN 0.343 nan 8.250 nan 0.000 0.496 183 G N 0.257 109.006 108.800 -0.084 0.000 2.354 183 G HA2 0.103 4.063 3.960 0.001 0.000 0.266 183 G HA3 0.103 4.063 3.960 0.001 0.000 0.266 183 G C 0.824 175.475 174.900 -0.416 0.000 1.242 183 G CA 0.042 45.009 45.100 -0.222 0.000 0.923 183 G HN 0.416 nan 8.290 nan 0.000 0.476 184 T N 0.116 114.520 114.554 -0.251 0.000 2.925 184 T HA 0.178 4.529 4.350 0.001 0.000 0.245 184 T C 0.993 175.564 174.700 -0.214 0.000 1.025 184 T CA 0.544 62.517 62.100 -0.211 0.000 1.149 184 T CB 0.149 68.955 68.868 -0.103 0.000 0.866 184 T HN 0.427 nan 8.240 nan 0.000 0.437 185 K N 0.233 120.551 120.400 -0.137 0.000 2.281 185 K HA 0.567 4.888 4.320 0.001 0.000 0.242 185 K C -1.508 175.105 176.600 0.023 0.000 0.971 185 K CA -1.080 55.173 56.287 -0.057 0.000 0.834 185 K CB 1.901 34.396 32.500 -0.008 0.000 1.181 185 K HN 0.220 nan 8.250 nan 0.000 0.435 186 L N 6.094 127.374 121.223 0.094 0.000 2.262 186 L HA 0.310 4.650 4.340 0.001 0.000 0.288 186 L C -0.314 176.635 176.870 0.131 0.000 1.035 186 L CA -0.622 54.323 54.840 0.176 0.000 0.820 186 L CB 0.548 42.720 42.059 0.188 0.000 1.204 186 L HN 0.657 nan 8.230 nan 0.000 0.424 187 L N 3.098 124.411 121.223 0.149 0.000 2.540 187 L HA 0.338 4.678 4.340 0.001 0.000 0.215 187 L C -0.496 176.457 176.870 0.138 0.000 1.204 187 L CA -0.783 54.180 54.840 0.206 0.000 0.841 187 L CB 0.278 42.548 42.059 0.352 0.000 1.420 187 L HN 0.499 nan 8.230 nan 0.000 0.519 188 D N 0.857 121.369 120.400 0.186 0.000 2.308 188 D HA 0.645 5.286 4.640 0.001 0.000 0.242 188 D C -0.804 175.433 176.300 -0.104 0.000 1.059 188 D CA -0.048 53.994 54.000 0.070 0.000 0.830 188 D CB 1.761 42.644 40.800 0.138 0.000 1.161 188 D HN 0.203 nan 8.370 nan 0.000 0.494 189 L N 2.754 123.919 121.223 -0.096 0.000 2.408 189 L HA 0.419 4.759 4.340 0.001 0.000 0.268 189 L C -2.321 174.512 176.870 -0.063 0.000 0.986 189 L CA -2.102 52.645 54.840 -0.154 0.000 0.820 189 L CB 2.245 44.187 42.059 -0.195 0.000 1.303 189 L HN 0.053 nan 8.230 nan 0.000 0.411 190 P HA -0.086 nan 4.420 nan 0.000 0.254 190 P C -1.122 176.164 177.300 -0.022 0.000 1.186 190 P CA 0.332 63.414 63.100 -0.030 0.000 0.868 190 P CB -0.353 31.314 31.700 -0.054 0.000 0.856 191 Y N 3.480 123.723 120.300 -0.095 0.000 2.539 191 Y HA 0.213 4.763 4.550 0.001 0.000 0.352 191 Y C 0.057 175.890 175.900 -0.112 0.000 1.004 191 Y CA -0.147 57.890 58.100 -0.104 0.000 1.278 191 Y CB 0.478 38.893 38.460 -0.075 0.000 1.136 191 Y HN 0.297 nan 8.280 nan 0.000 0.528 192 S N 5.416 121.016 115.700 -0.167 0.000 2.406 192 S HA 0.564 5.035 4.470 0.001 0.000 0.224 192 S C -0.970 173.518 174.600 -0.187 0.000 1.426 192 S CA -0.791 57.339 58.200 -0.117 0.000 1.179 192 S CB 0.371 63.474 63.200 -0.162 0.000 1.042 192 S HN 0.333 nan 8.310 nan 0.000 0.479 193 V N 2.175 122.081 119.914 -0.012 0.000 2.667 193 V HA 0.735 4.855 4.120 0.001 0.000 0.308 193 V C -0.339 175.770 176.094 0.024 0.000 1.048 193 V CA -0.690 61.604 62.300 -0.010 0.000 0.928 193 V CB 1.980 33.855 31.823 0.088 0.000 1.004 193 V HN 0.697 nan 8.190 nan 0.000 0.444 194 K N 2.448 122.849 120.400 0.001 0.000 2.762 194 K HA 0.585 4.905 4.320 0.001 0.000 0.272 194 K C 0.009 176.613 176.600 0.008 0.000 1.093 194 K CA 0.723 57.014 56.287 0.006 0.000 1.048 194 K CB 0.999 33.496 32.500 -0.005 0.000 1.304 194 K HN 1.196 nan 8.250 nan 0.000 0.511 195 G N 2.289 111.099 108.800 0.016 0.000 2.562 195 G HA2 -0.328 3.633 3.960 0.001 0.000 0.250 195 G HA3 -0.328 3.633 3.960 0.001 0.000 0.250 195 G C 0.559 175.473 174.900 0.022 0.000 1.269 195 G CA 0.103 45.214 45.100 0.018 0.000 0.919 195 G HN 0.520 nan 8.290 nan 0.000 0.574 196 M N 1.360 120.975 119.600 0.024 0.000 2.639 196 M HA 0.208 4.689 4.480 0.001 0.000 0.220 196 M C -0.281 176.034 176.300 0.024 0.000 1.155 196 M CA 0.419 55.737 55.300 0.030 0.000 1.003 196 M CB -0.225 32.397 32.600 0.036 0.000 1.725 196 M HN 0.406 nan 8.290 nan 0.000 0.489 197 D N -0.229 120.177 120.400 0.010 0.000 2.299 197 D HA 0.496 5.137 4.640 0.001 0.000 0.243 197 D C -0.018 176.257 176.300 -0.042 0.000 0.982 197 D CA -0.180 53.820 54.000 0.000 0.000 0.924 197 D CB 1.486 42.288 40.800 0.003 0.000 1.238 197 D HN 0.058 nan 8.370 nan 0.000 0.484 198 T N -2.428 112.087 114.554 -0.066 0.000 2.883 198 T HA 0.884 5.234 4.350 0.001 0.000 0.296 198 T C -0.975 173.581 174.700 -0.241 0.000 1.117 198 T CA -1.040 60.931 62.100 -0.214 0.000 1.006 198 T CB 1.733 70.409 68.868 -0.320 0.000 1.191 198 T HN 0.417 nan 8.240 nan 0.000 0.508 199 A N 0.059 122.606 122.820 -0.455 0.000 2.498 199 A HA 0.861 5.181 4.320 0.001 0.000 0.298 199 A C -0.881 176.339 177.584 -0.606 0.000 1.075 199 A CA -0.859 50.985 52.037 -0.321 0.000 0.714 199 A CB 1.086 19.982 19.000 -0.173 0.000 1.299 199 A HN 0.785 nan 8.150 nan 0.000 0.407 200 F N -0.039 119.874 119.950 -0.060 0.000 2.815 200 F HA 0.099 4.626 4.527 0.001 0.000 0.328 200 F C 2.276 178.035 175.800 -0.068 0.000 0.982 200 F CA 0.803 58.757 58.000 -0.076 0.000 1.154 200 F CB 0.097 39.056 39.000 -0.069 0.000 0.980 200 F HN 0.475 nan 8.300 nan 0.000 0.603 201 S N 0.682 116.447 115.700 0.107 0.000 2.381 201 S HA -0.252 4.219 4.470 0.001 0.000 0.230 201 S C 2.458 177.065 174.600 0.011 0.000 1.052 201 S CA 1.827 60.058 58.200 0.052 0.000 1.068 201 S CB -1.067 62.154 63.200 0.035 0.000 0.918 201 S HN 0.544 nan 8.310 nan 0.000 0.448 202 G N 1.606 110.394 108.800 -0.020 0.000 2.514 202 G HA2 -0.241 3.719 3.960 0.001 0.000 0.217 202 G HA3 -0.241 3.719 3.960 0.001 0.000 0.217 202 G C 1.268 176.128 174.900 -0.067 0.000 1.198 202 G CA 1.337 46.409 45.100 -0.046 0.000 0.780 202 G HN 0.441 nan 8.290 nan 0.000 0.565 203 I N 0.639 121.161 120.570 -0.080 0.000 2.087 203 I HA -0.185 3.986 4.170 0.001 0.000 0.240 203 I C 2.595 178.624 176.117 -0.147 0.000 1.054 203 I CA 1.181 62.409 61.300 -0.121 0.000 1.311 203 I CB -0.936 37.015 38.000 -0.081 0.000 1.024 203 I HN 0.226 nan 8.210 nan 0.000 0.402 204 L N 0.276 121.446 121.223 -0.088 0.000 1.963 204 L HA -0.330 4.010 4.340 0.001 0.000 0.220 204 L C 2.829 179.657 176.870 -0.069 0.000 1.076 204 L CA 2.978 57.766 54.840 -0.087 0.000 0.772 204 L CB -1.351 40.705 42.059 -0.003 0.000 0.892 204 L HN 0.609 nan 8.230 nan 0.000 0.435 205 T N -2.371 112.166 114.554 -0.028 0.000 2.720 205 T HA -0.195 4.156 4.350 0.001 0.000 0.268 205 T C 1.812 176.503 174.700 -0.014 0.000 1.037 205 T CA 1.433 63.533 62.100 0.000 0.000 1.144 205 T CB -1.054 67.821 68.868 0.010 0.000 0.864 205 T HN 0.467 nan 8.240 nan 0.000 0.444 206 A N 0.984 123.760 122.820 -0.074 0.000 2.168 206 A HA 0.549 4.869 4.320 0.001 0.000 0.215 206 A C 2.615 180.017 177.584 -0.304 0.000 1.152 206 A CA 1.372 53.333 52.037 -0.126 0.000 0.716 206 A CB -0.977 17.919 19.000 -0.174 0.000 0.794 206 A HN 0.800 nan 8.150 nan 0.000 0.465 207 A N -0.280 122.380 122.820 -0.265 0.000 1.911 207 A HA 0.203 4.523 4.320 0.001 0.000 0.212 207 A C 2.017 179.595 177.584 -0.010 0.000 1.189 207 A CA 0.909 52.759 52.037 -0.313 0.000 0.639 207 A CB -0.421 18.264 19.000 -0.525 0.000 0.839 207 A HN 0.410 nan 8.150 nan 0.000 0.449 208 L N -0.528 120.741 121.223 0.078 0.000 2.046 208 L HA -0.239 4.102 4.340 0.001 0.000 0.208 208 L C 2.797 179.775 176.870 0.181 0.000 1.077 208 L CA 1.472 56.431 54.840 0.198 0.000 0.747 208 L CB -0.615 41.540 42.059 0.158 0.000 0.896 208 L HN 0.452 nan 8.230 nan 0.000 0.432 209 Q N -0.987 118.913 119.800 0.167 0.000 2.170 209 Q HA -0.203 4.138 4.340 0.001 0.000 0.203 209 Q C 2.109 178.267 176.000 0.262 0.000 0.976 209 Q CA 1.654 57.570 55.803 0.189 0.000 0.858 209 Q CB -0.162 28.686 28.738 0.183 0.000 0.907 209 Q HN 0.563 nan 8.270 nan 0.000 0.433 210 Y N 0.210 120.535 120.300 0.042 0.000 2.293 210 Y HA -0.188 4.362 4.550 0.001 0.000 0.291 210 Y C 2.216 178.157 175.900 0.068 0.000 1.137 210 Y CA 0.218 58.344 58.100 0.043 0.000 1.202 210 Y CB 0.134 38.612 38.460 0.029 0.000 0.990 210 Y HN 0.165 nan 8.280 nan 0.000 0.537 211 L N 0.184 121.571 121.223 0.273 0.000 1.994 211 L HA -0.284 4.057 4.340 0.001 0.000 0.208 211 L C 2.277 179.223 176.870 0.126 0.000 1.071 211 L CA 1.780 56.749 54.840 0.215 0.000 0.745 211 L CB -0.275 41.934 42.059 0.251 0.000 0.892 211 L HN 0.144 nan 8.230 nan 0.000 0.431 212 K N -0.715 119.749 120.400 0.107 0.000 2.211 212 K HA -0.113 4.208 4.320 0.001 0.000 0.203 212 K C 1.693 178.319 176.600 0.043 0.000 1.050 212 K CA 1.288 57.614 56.287 0.064 0.000 0.945 212 K CB -0.145 32.389 32.500 0.057 0.000 0.732 212 K HN 0.220 nan 8.250 nan 0.000 0.451 213 T N 0.003 114.582 114.554 0.042 0.000 3.052 213 T HA -0.056 4.295 4.350 0.001 0.000 0.270 213 T C 1.159 175.863 174.700 0.007 0.000 1.147 213 T CA 0.954 63.055 62.100 0.001 0.000 1.089 213 T CB -0.472 68.364 68.868 -0.053 0.000 0.875 213 T HN 0.579 nan 8.240 nan 0.000 0.541 214 G N 0.498 109.317 108.800 0.033 0.000 4.951 214 G HA2 -0.356 3.604 3.960 0.001 0.000 0.295 214 G HA3 -0.356 3.604 3.960 0.001 0.000 0.295 214 G C 0.355 175.284 174.900 0.048 0.000 1.540 214 G CA 0.383 45.503 45.100 0.033 0.000 1.044 214 G HN 0.442 nan 8.290 nan 0.000 0.731 215 Q N -1.144 118.672 119.800 0.027 0.000 1.659 215 Q HA -0.084 4.257 4.340 0.001 0.000 0.347 215 Q C 0.624 176.653 176.000 0.048 0.000 0.831 215 Q CA 3.032 58.856 55.803 0.036 0.000 0.873 215 Q CB -1.801 26.981 28.738 0.073 0.000 3.305 215 Q HN 2.592 nan 8.270 nan 0.000 0.659 216 A N -0.682 122.184 122.820 0.077 0.000 2.594 216 A HA 0.670 4.990 4.320 0.001 0.000 0.291 216 A C 0.646 178.296 177.584 0.111 0.000 1.105 216 A CA -0.021 52.059 52.037 0.072 0.000 0.694 216 A CB 0.762 19.794 19.000 0.054 0.000 1.291 216 A HN 0.459 nan 8.150 nan 0.000 0.410 217 I N -0.831 119.799 120.570 0.100 0.000 2.729 217 I HA 0.091 4.262 4.170 0.001 0.000 0.256 217 I C 1.693 177.899 176.117 0.149 0.000 1.115 217 I CA 0.727 62.110 61.300 0.138 0.000 1.446 217 I CB -0.476 37.570 38.000 0.077 0.000 1.176 217 I HN 0.640 nan 8.210 nan 0.000 0.446 218 E N 1.736 121.996 120.200 0.101 0.000 2.209 218 E HA -0.207 4.144 4.350 0.001 0.000 0.196 218 E C 1.406 178.083 176.600 0.128 0.000 0.993 218 E CA 1.415 57.875 56.400 0.101 0.000 0.819 218 E CB -0.423 29.310 29.700 0.055 0.000 0.745 218 E HN 0.499 nan 8.360 nan 0.000 0.477 219 D N -0.186 120.280 120.400 0.110 0.000 2.120 219 D HA -0.006 4.635 4.640 0.001 0.000 0.202 219 D C 1.821 178.219 176.300 0.165 0.000 0.972 219 D CA 0.702 54.775 54.000 0.122 0.000 0.837 219 D CB -0.036 40.816 40.800 0.087 0.000 0.989 219 D HN 0.126 nan 8.370 nan 0.000 0.469 220 I N 0.840 121.502 120.570 0.153 0.000 2.179 220 I HA -0.268 3.902 4.170 0.001 0.000 0.242 220 I C 2.446 178.576 176.117 0.022 0.000 1.088 220 I CA 1.249 62.604 61.300 0.092 0.000 1.357 220 I CB -0.484 37.616 38.000 0.167 0.000 1.051 220 I HN 0.047 nan 8.210 nan 0.000 0.409 221 S N 0.702 116.492 115.700 0.150 0.000 2.370 221 S HA -0.319 4.152 4.470 0.001 0.000 0.226 221 S C 2.155 176.775 174.600 0.034 0.000 1.033 221 S CA 1.428 59.703 58.200 0.125 0.000 1.011 221 S CB -1.141 62.178 63.200 0.199 0.000 0.852 221 S HN 0.562 nan 8.310 nan 0.000 0.457 222 Y N 2.467 122.755 120.300 -0.020 0.000 2.181 222 Y HA -0.067 4.483 4.550 0.001 0.000 0.288 222 Y C 2.542 178.392 175.900 -0.084 0.000 1.146 222 Y CA 1.616 59.691 58.100 -0.042 0.000 1.164 222 Y CB -0.598 37.856 38.460 -0.010 0.000 0.982 222 Y HN 0.315 nan 8.280 nan 0.000 0.515 223 S N 0.511 116.227 115.700 0.026 0.000 2.383 223 S HA -0.144 4.326 4.470 0.001 0.000 0.227 223 S C 1.964 176.425 174.600 -0.231 0.000 1.026 223 S CA 1.573 59.731 58.200 -0.070 0.000 0.981 223 S CB -0.407 62.799 63.200 0.011 0.000 0.818 223 S HN 0.492 nan 8.310 nan 0.000 0.472 224 I N 1.547 121.954 120.570 -0.271 0.000 2.315 224 I HA -0.206 3.964 4.170 0.001 0.000 0.248 224 I C 2.697 178.551 176.117 -0.438 0.000 1.117 224 I CA 1.048 62.151 61.300 -0.329 0.000 1.404 224 I CB -0.377 37.405 38.000 -0.364 0.000 1.071 224 I HN 0.327 nan 8.210 nan 0.000 0.419 225 Q N 0.506 119.972 119.800 -0.557 0.000 1.993 225 Q HA -0.275 4.066 4.340 0.001 0.000 0.202 225 Q C 2.192 177.675 176.000 -0.862 0.000 0.984 225 Q CA 1.767 56.981 55.803 -0.981 0.000 0.837 225 Q CB -0.170 28.108 28.738 -0.768 0.000 0.902 225 Q HN 0.338 nan 8.270 nan 0.000 0.423 226 E N -0.244 119.613 120.200 -0.572 0.000 2.153 226 E HA -0.128 4.222 4.350 0.001 0.000 0.194 226 E C 1.875 178.369 176.600 -0.177 0.000 0.988 226 E CA 1.374 57.572 56.400 -0.337 0.000 0.811 226 E CB 0.002 29.474 29.700 -0.380 0.000 0.746 226 E HN 0.210 nan 8.360 nan 0.000 0.466 227 T N -0.750 113.682 114.554 -0.203 0.000 2.851 227 T HA 0.012 4.362 4.350 0.001 0.000 0.262 227 T C 1.687 176.299 174.700 -0.147 0.000 1.043 227 T CA 1.074 63.112 62.100 -0.103 0.000 1.140 227 T CB -0.121 68.680 68.868 -0.113 0.000 0.872 227 T HN 0.268 nan 8.240 nan 0.000 0.446 228 A N 0.745 123.453 122.820 -0.186 0.000 1.935 228 A HA 0.141 4.461 4.320 0.001 0.000 0.214 228 A C 1.785 179.458 177.584 0.148 0.000 1.178 228 A CA 0.843 52.861 52.037 -0.032 0.000 0.640 228 A CB -0.647 18.381 19.000 0.047 0.000 0.825 228 A HN 0.423 nan 8.150 nan 0.000 0.447 229 F N 0.447 120.381 119.950 -0.027 0.000 2.293 229 F HA 0.034 4.561 4.527 0.001 0.000 0.300 229 F C 2.724 178.520 175.800 -0.007 0.000 1.086 229 F CA 0.002 57.992 58.000 -0.016 0.000 1.375 229 F CB -1.234 37.746 39.000 -0.033 0.000 1.045 229 F HN 0.280 nan 8.300 nan 0.000 0.516 230 A N 0.240 123.164 122.820 0.173 0.000 1.908 230 A HA -0.239 4.081 4.320 0.001 0.000 0.218 230 A C 2.291 179.951 177.584 0.126 0.000 1.181 230 A CA 1.875 54.017 52.037 0.175 0.000 0.627 230 A CB -0.826 18.340 19.000 0.277 0.000 0.818 230 A HN 0.327 nan 8.150 nan 0.000 0.445 231 M N -0.613 118.919 119.600 -0.113 0.000 2.202 231 M HA -0.122 4.358 4.480 0.001 0.000 0.262 231 M C 1.934 178.219 176.300 -0.025 0.000 1.063 231 M CA 1.342 56.485 55.300 -0.261 0.000 1.097 231 M CB -0.491 31.815 32.600 -0.491 0.000 1.382 231 M HN 0.390 nan 8.290 nan 0.000 0.413 232 L N -1.400 119.860 121.223 0.062 0.000 2.131 232 L HA -0.068 4.272 4.340 0.001 0.000 0.206 232 L C 2.390 179.299 176.870 0.065 0.000 1.087 232 L CA 0.352 55.239 54.840 0.077 0.000 0.767 232 L CB -0.773 41.339 42.059 0.087 0.000 0.917 232 L HN 0.055 nan 8.230 nan 0.000 0.441 233 V N 0.467 120.427 119.914 0.077 0.000 2.343 233 V HA -0.298 3.823 4.120 0.001 0.000 0.247 233 V C 2.569 178.707 176.094 0.074 0.000 1.051 233 V CA 2.181 64.522 62.300 0.068 0.000 1.036 233 V CB -0.531 31.338 31.823 0.077 0.000 0.654 233 V HN 0.558 nan 8.190 nan 0.000 0.451 234 E N 0.237 120.494 120.200 0.095 0.000 2.028 234 E HA -0.184 4.166 4.350 0.001 0.000 0.191 234 E C 2.243 178.889 176.600 0.076 0.000 0.988 234 E CA 1.714 58.170 56.400 0.094 0.000 0.799 234 E CB -0.084 29.704 29.700 0.147 0.000 0.755 234 E HN 0.372 nan 8.360 nan 0.000 0.447 235 V N 1.771 121.727 119.914 0.070 0.000 2.392 235 V HA -0.269 3.852 4.120 0.001 0.000 0.249 235 V C 2.537 178.669 176.094 0.063 0.000 1.059 235 V CA 1.424 63.759 62.300 0.059 0.000 1.051 235 V CB -0.444 31.407 31.823 0.048 0.000 0.658 235 V HN 0.373 nan 8.190 nan 0.000 0.455 236 L N -0.141 121.120 121.223 0.063 0.000 1.961 236 L HA -0.227 4.114 4.340 0.001 0.000 0.210 236 L C 2.735 179.656 176.870 0.084 0.000 1.072 236 L CA 2.413 57.292 54.840 0.066 0.000 0.749 236 L CB -0.697 41.394 42.059 0.053 0.000 0.889 236 L HN 0.493 nan 8.230 nan 0.000 0.432 237 E N 0.466 120.718 120.200 0.085 0.000 2.136 237 E HA -0.377 3.974 4.350 0.001 0.000 0.208 237 E C 2.184 178.870 176.600 0.144 0.000 1.035 237 E CA 2.337 58.803 56.400 0.110 0.000 0.838 237 E CB -0.137 29.599 29.700 0.060 0.000 0.748 237 E HN 0.361 nan 8.360 nan 0.000 0.459 238 R N 0.356 120.916 120.500 0.101 0.000 2.062 238 R HA -0.079 4.262 4.340 0.001 0.000 0.231 238 R C 2.423 178.786 176.300 0.105 0.000 1.136 238 R CA 1.721 57.880 56.100 0.099 0.000 0.948 238 R CB -0.644 29.696 30.300 0.067 0.000 0.845 238 R HN 0.210 nan 8.270 nan 0.000 0.430 239 A N 1.108 123.978 122.820 0.083 0.000 1.948 239 A HA -0.156 4.164 4.320 0.001 0.000 0.220 239 A C 2.140 179.762 177.584 0.064 0.000 1.177 239 A CA 1.583 53.661 52.037 0.067 0.000 0.636 239 A CB -0.665 18.372 19.000 0.062 0.000 0.815 239 A HN 0.390 nan 8.150 nan 0.000 0.449 240 L N -2.329 118.945 121.223 0.086 0.000 1.925 240 L HA -0.173 4.168 4.340 0.001 0.000 0.215 240 L C 1.639 178.503 176.870 -0.010 0.000 1.082 240 L CA 1.350 56.215 54.840 0.042 0.000 0.764 240 L CB -0.705 41.423 42.059 0.116 0.000 0.887 240 L HN 0.456 nan 8.230 nan 0.000 0.432 241 Y N -0.554 119.755 120.300 0.015 0.000 2.687 241 Y HA -0.021 4.529 4.550 0.001 0.000 0.367 241 Y C 1.133 177.039 175.900 0.010 0.000 1.119 241 Y CA -0.350 57.757 58.100 0.011 0.000 1.459 241 Y CB -0.256 38.209 38.460 0.009 0.000 1.399 241 Y HN 0.005 nan 8.280 nan 0.000 0.481 242 V N -1.563 118.400 119.914 0.081 0.000 3.264 242 V HA -0.102 4.019 4.120 0.001 0.000 0.217 242 V C 1.656 177.755 176.094 0.009 0.000 1.236 242 V CA 1.131 63.461 62.300 0.049 0.000 1.287 242 V CB 0.061 31.911 31.823 0.045 0.000 1.241 242 V HN 0.389 nan 8.190 nan 0.000 0.518 243 S N 1.078 116.775 115.700 -0.005 0.000 2.660 243 S HA 0.192 4.663 4.470 0.001 0.000 0.223 243 S C 1.275 175.845 174.600 -0.051 0.000 0.963 243 S CA 0.448 58.633 58.200 -0.025 0.000 0.932 243 S CB -0.520 62.670 63.200 -0.017 0.000 0.775 243 S HN 1.296 nan 8.310 nan 0.000 0.531 244 G N 1.746 110.496 108.800 -0.084 0.000 2.220 244 G HA2 -0.235 3.725 3.960 0.001 0.000 0.248 244 G HA3 -0.235 3.725 3.960 0.001 0.000 0.248 244 G C -0.419 174.386 174.900 -0.160 0.000 0.791 244 G CA 0.151 45.151 45.100 -0.167 0.000 1.197 244 G HN 0.597 nan 8.290 nan 0.000 0.336 245 K N 0.658 120.942 120.400 -0.193 0.000 2.482 245 K HA 0.451 4.771 4.320 0.001 0.000 0.257 245 K C -0.159 176.353 176.600 -0.147 0.000 0.969 245 K CA -0.653 55.564 56.287 -0.118 0.000 0.842 245 K CB 1.870 34.349 32.500 -0.035 0.000 1.359 245 K HN 0.318 nan 8.250 nan 0.000 0.441 246 D N 1.297 121.654 120.400 -0.072 0.000 2.670 246 D HA 0.052 4.692 4.640 0.001 0.000 0.255 246 D C -0.782 175.510 176.300 -0.013 0.000 1.286 246 D CA -0.149 53.817 54.000 -0.056 0.000 0.830 246 D CB 0.467 41.240 40.800 -0.046 0.000 1.065 246 D HN 0.621 nan 8.370 nan 0.000 0.486 247 E N -0.431 119.781 120.200 0.021 0.000 2.390 247 E HA 0.551 4.901 4.350 0.001 0.000 0.280 247 E C -1.438 175.216 176.600 0.089 0.000 0.992 247 E CA -0.972 55.465 56.400 0.061 0.000 0.790 247 E CB 1.581 31.439 29.700 0.263 0.000 1.248 247 E HN -0.092 nan 8.360 nan 0.000 0.447 248 I N 1.068 121.695 120.570 0.094 0.000 2.785 248 I HA 0.489 4.659 4.170 0.001 0.000 0.302 248 I C -1.136 175.070 176.117 0.148 0.000 1.069 248 I CA -0.683 60.673 61.300 0.093 0.000 1.045 248 I CB 2.030 40.051 38.000 0.036 0.000 1.236 248 I HN 0.513 nan 8.210 nan 0.000 0.429 249 L N 5.197 126.480 121.223 0.101 0.000 2.455 249 L HA 0.583 4.923 4.340 0.001 0.000 0.264 249 L C -1.216 175.679 176.870 0.042 0.000 0.968 249 L CA -0.603 54.287 54.840 0.083 0.000 0.827 249 L CB 2.184 44.282 42.059 0.066 0.000 1.317 249 L HN 0.428 nan 8.230 nan 0.000 0.407 250 M N 2.841 122.457 119.600 0.027 0.000 2.227 250 M HA 0.706 5.186 4.480 0.001 0.000 0.335 250 M C -0.518 175.776 176.300 -0.010 0.000 1.053 250 M CA -0.369 54.931 55.300 0.001 0.000 0.973 250 M CB 2.095 34.682 32.600 -0.022 0.000 1.623 250 M HN 0.625 nan 8.290 nan 0.000 0.434 251 A N 2.755 125.562 122.820 -0.023 0.000 2.374 251 A HA 1.017 5.337 4.320 0.001 0.000 0.305 251 A C -0.235 177.300 177.584 -0.082 0.000 1.053 251 A CA -0.317 51.658 52.037 -0.103 0.000 0.726 251 A CB 1.458 20.324 19.000 -0.222 0.000 1.229 251 A HN 1.043 nan 8.150 nan 0.000 0.431 252 G N -0.075 108.650 108.800 -0.126 0.000 2.359 252 G HA2 0.483 4.444 3.960 0.001 0.000 0.314 252 G HA3 0.483 4.444 3.960 0.001 0.000 0.314 252 G C 0.550 175.426 174.900 -0.040 0.000 1.364 252 G CA 0.004 45.064 45.100 -0.067 0.000 0.978 252 G HN 1.554 nan 8.290 nan 0.000 0.615 253 G N -1.088 107.697 108.800 -0.025 0.000 2.422 253 G HA2 0.153 4.114 3.960 0.001 0.000 0.218 253 G HA3 0.153 4.114 3.960 0.001 0.000 0.218 253 G C 1.766 176.636 174.900 -0.049 0.000 1.140 253 G CA 2.123 47.207 45.100 -0.026 0.000 0.775 253 G HN 1.227 nan 8.290 nan 0.000 0.545 254 V N 1.347 121.219 119.914 -0.070 0.000 2.515 254 V HA -0.025 4.095 4.120 0.001 0.000 0.250 254 V C 3.031 179.069 176.094 -0.094 0.000 1.058 254 V CA 1.565 63.821 62.300 -0.075 0.000 1.064 254 V CB -0.522 31.243 31.823 -0.097 0.000 0.675 254 V HN 0.417 nan 8.190 nan 0.000 0.461 255 A N -0.662 122.103 122.820 -0.091 0.000 2.252 255 A HA 0.160 4.481 4.320 0.001 0.000 0.207 255 A C 1.766 179.306 177.584 -0.074 0.000 1.194 255 A CA 0.617 52.594 52.037 -0.099 0.000 0.809 255 A CB -0.463 18.495 19.000 -0.070 0.000 0.814 255 A HN 0.549 nan 8.150 nan 0.000 0.482 256 L N -0.061 121.129 121.223 -0.055 0.000 2.653 256 L HA 0.118 4.459 4.340 0.001 0.000 0.231 256 L C 0.712 177.565 176.870 -0.029 0.000 1.153 256 L CA -0.310 54.510 54.840 -0.032 0.000 0.933 256 L CB -0.125 41.922 42.059 -0.020 0.000 1.175 256 L HN 0.344 nan 8.230 nan 0.000 0.473 257 N N 1.195 119.865 118.700 -0.050 0.000 2.411 257 N HA 0.017 4.757 4.740 0.001 0.000 0.259 257 N C 1.002 176.501 175.510 -0.018 0.000 1.103 257 N CA -0.092 52.950 53.050 -0.013 0.000 0.954 257 N CB 0.929 39.430 38.487 0.023 0.000 1.085 257 N HN 0.082 nan 8.380 nan 0.000 0.485 258 R N 2.885 123.397 120.500 0.019 0.000 2.117 258 R HA -0.191 4.150 4.340 0.001 0.000 0.243 258 R C 1.626 177.944 176.300 0.030 0.000 1.143 258 R CA 1.386 57.499 56.100 0.022 0.000 0.968 258 R CB -0.331 29.990 30.300 0.035 0.000 0.863 258 R HN 0.604 nan 8.270 nan 0.000 0.444 259 R N 0.725 121.270 120.500 0.075 0.000 2.119 259 R HA -0.029 4.312 4.340 0.001 0.000 0.222 259 R C 2.109 178.443 176.300 0.057 0.000 1.088 259 R CA 0.711 56.877 56.100 0.110 0.000 0.984 259 R CB -0.576 29.840 30.300 0.194 0.000 0.884 259 R HN 0.134 nan 8.270 nan 0.000 0.447 260 L N 0.932 122.091 121.223 -0.107 0.000 2.141 260 L HA -0.026 4.314 4.340 0.001 0.000 0.209 260 L C 1.737 178.458 176.870 -0.249 0.000 1.094 260 L CA 1.657 56.201 54.840 -0.493 0.000 0.763 260 L CB -0.323 41.109 42.059 -1.046 0.000 0.908 260 L HN 0.132 nan 8.230 nan 0.000 0.437 261 R N -0.509 119.906 120.500 -0.141 0.000 2.096 261 R HA -0.130 4.210 4.340 0.001 0.000 0.235 261 R C 1.804 178.077 176.300 -0.045 0.000 1.127 261 R CA 1.461 57.513 56.100 -0.079 0.000 0.968 261 R CB -0.749 29.525 30.300 -0.043 0.000 0.861 261 R HN 0.387 nan 8.270 nan 0.000 0.440 262 D N 0.984 121.371 120.400 -0.023 0.000 2.084 262 D HA -0.108 4.532 4.640 0.001 0.000 0.194 262 D C 1.951 178.253 176.300 0.003 0.000 0.990 262 D CA 1.344 55.345 54.000 0.003 0.000 0.826 262 D CB -0.158 40.658 40.800 0.027 0.000 0.971 262 D HN 0.128 nan 8.370 nan 0.000 0.453 263 M N -0.138 119.465 119.600 0.004 0.000 2.446 263 M HA -0.100 4.380 4.480 0.001 0.000 0.263 263 M C 1.831 178.130 176.300 -0.002 0.000 1.066 263 M CA 0.536 55.847 55.300 0.020 0.000 1.087 263 M CB 0.215 32.849 32.600 0.056 0.000 1.406 263 M HN -0.065 nan 8.290 nan 0.000 0.459 264 V N -0.226 119.670 119.914 -0.031 0.000 2.341 264 V HA -0.159 3.961 4.120 0.001 0.000 0.240 264 V C 2.554 178.638 176.094 -0.017 0.000 1.035 264 V CA 2.170 64.453 62.300 -0.028 0.000 1.033 264 V CB -0.819 30.974 31.823 -0.050 0.000 0.678 264 V HN 0.550 nan 8.190 nan 0.000 0.464 265 T N -1.106 113.436 114.554 -0.020 0.000 2.897 265 T HA -0.224 4.126 4.350 0.001 0.000 0.271 265 T C 1.722 176.415 174.700 -0.011 0.000 1.084 265 T CA 1.787 63.875 62.100 -0.020 0.000 1.123 265 T CB -0.502 68.355 68.868 -0.017 0.000 0.865 265 T HN 0.369 nan 8.240 nan 0.000 0.496 266 N N 1.413 120.112 118.700 -0.002 0.000 2.135 266 N HA 0.007 4.747 4.740 0.001 0.000 0.186 266 N C 1.880 177.394 175.510 0.007 0.000 1.027 266 N CA 1.540 54.593 53.050 0.006 0.000 0.849 266 N CB -0.504 37.992 38.487 0.015 0.000 1.002 266 N HN 0.557 nan 8.380 nan 0.000 0.425 267 M N -0.023 119.582 119.600 0.010 0.000 2.202 267 M HA -0.122 4.359 4.480 0.001 0.000 0.262 267 M C 1.775 178.083 176.300 0.013 0.000 1.063 267 M CA 1.417 56.726 55.300 0.014 0.000 1.097 267 M CB -0.130 32.483 32.600 0.022 0.000 1.382 267 M HN 0.166 nan 8.290 nan 0.000 0.413 268 A N 1.386 124.208 122.820 0.002 0.000 1.842 268 A HA -0.269 4.051 4.320 0.001 0.000 0.217 268 A C 1.960 179.543 177.584 -0.002 0.000 1.206 268 A CA 2.470 54.502 52.037 -0.007 0.000 0.630 268 A CB -0.866 18.112 19.000 -0.036 0.000 0.839 268 A HN 0.578 nan 8.150 nan 0.000 0.447 269 R N -0.304 120.192 120.500 -0.006 0.000 2.133 269 R HA -0.164 4.177 4.340 0.001 0.000 0.247 269 R C 1.825 178.127 176.300 0.003 0.000 1.151 269 R CA 1.878 57.976 56.100 -0.003 0.000 0.971 269 R CB -0.381 29.918 30.300 -0.003 0.000 0.866 269 R HN 0.621 nan 8.270 nan 0.000 0.447 270 E N -1.152 119.051 120.200 0.003 0.000 2.442 270 E HA 0.123 4.474 4.350 0.001 0.000 0.195 270 E C 1.242 177.839 176.600 -0.004 0.000 1.030 270 E CA 0.852 57.250 56.400 -0.003 0.000 0.869 270 E CB 0.429 30.125 29.700 -0.006 0.000 0.857 270 E HN 0.400 nan 8.360 nan 0.000 0.505 271 A N -0.671 122.163 122.820 0.024 0.000 2.140 271 A HA 0.462 4.783 4.320 0.001 0.000 0.209 271 A C 1.622 179.280 177.584 0.123 0.000 1.181 271 A CA 0.553 52.632 52.037 0.070 0.000 0.824 271 A CB -0.019 19.062 19.000 0.135 0.000 0.879 271 A HN 0.215 nan 8.150 nan 0.000 0.480 272 G N 0.102 108.942 108.800 0.067 0.000 2.171 272 G HA2 -0.164 3.797 3.960 0.001 0.000 0.238 272 G HA3 -0.164 3.797 3.960 0.001 0.000 0.238 272 G C 0.017 174.944 174.900 0.044 0.000 1.039 272 G CA 0.376 45.509 45.100 0.055 0.000 0.759 272 G HN 1.511 nan 8.290 nan 0.000 0.501 273 I N -3.765 116.818 120.570 0.023 0.000 2.827 273 I HA 0.764 4.934 4.170 0.001 0.000 0.298 273 I C -0.132 175.932 176.117 -0.088 0.000 1.235 273 I CA -1.895 59.393 61.300 -0.020 0.000 1.021 273 I CB 1.483 39.484 38.000 0.002 0.000 1.259 273 I HN -0.091 nan 8.210 nan 0.000 0.427 274 R N 2.786 123.178 120.500 -0.180 0.000 2.484 274 R HA 0.183 4.524 4.340 0.001 0.000 0.293 274 R C 0.333 176.382 176.300 -0.418 0.000 1.023 274 R CA 0.260 56.129 56.100 -0.384 0.000 1.037 274 R CB 0.470 30.349 30.300 -0.701 0.000 0.951 274 R HN 0.753 nan 8.270 nan 0.000 0.418 275 S N 3.573 119.086 115.700 -0.311 0.000 3.158 275 S HA 0.188 4.659 4.470 0.001 0.000 0.215 275 S C -0.611 173.897 174.600 -0.154 0.000 1.359 275 S CA -0.870 57.223 58.200 -0.178 0.000 0.974 275 S CB -0.091 63.059 63.200 -0.083 0.000 1.336 275 S HN 0.420 nan 8.310 nan 0.000 0.488 276 Y N 2.377 122.678 120.300 0.002 0.000 2.713 276 Y HA 0.135 4.685 4.550 0.001 0.000 0.341 276 Y C 0.754 176.652 175.900 -0.004 0.000 1.167 276 Y CA -0.630 57.468 58.100 -0.002 0.000 1.503 276 Y CB 0.034 38.491 38.460 -0.004 0.000 1.199 276 Y HN 0.482 nan 8.280 nan 0.000 0.525 277 L N 5.586 126.884 121.223 0.125 0.000 2.302 277 L HA 0.160 4.500 4.340 0.001 0.000 0.285 277 L C 0.698 177.615 176.870 0.077 0.000 1.090 277 L CA -0.592 54.293 54.840 0.075 0.000 0.866 277 L CB -0.001 42.083 42.059 0.041 0.000 1.244 277 L HN 0.721 nan 8.230 nan 0.000 0.435 278 T N -0.990 113.606 114.554 0.070 0.000 2.856 278 T HA -0.074 4.276 4.350 0.001 0.000 0.329 278 T C 0.474 175.217 174.700 0.072 0.000 1.094 278 T CA -0.698 61.433 62.100 0.053 0.000 1.112 278 T CB 0.878 69.773 68.868 0.045 0.000 1.009 278 T HN 0.566 nan 8.240 nan 0.000 0.550 279 D N 0.812 121.262 120.400 0.084 0.000 2.752 279 D HA -0.127 4.514 4.640 0.001 0.000 0.225 279 D C 1.124 177.520 176.300 0.160 0.000 1.104 279 D CA -0.057 54.035 54.000 0.153 0.000 0.832 279 D CB 0.523 41.496 40.800 0.289 0.000 1.161 279 D HN 0.468 nan 8.370 nan 0.000 0.505 280 R N 2.877 123.439 120.500 0.104 0.000 2.341 280 R HA -0.106 4.234 4.340 0.001 0.000 0.213 280 R C 1.123 177.455 176.300 0.053 0.000 1.082 280 R CA 0.822 56.961 56.100 0.065 0.000 1.017 280 R CB 0.128 30.453 30.300 0.041 0.000 0.860 280 R HN 0.655 nan 8.270 nan 0.000 0.473 281 E N -1.705 118.534 120.200 0.066 0.000 2.372 281 E HA -0.007 4.344 4.350 0.001 0.000 0.201 281 E C 0.352 176.902 176.600 -0.083 0.000 0.938 281 E CA 0.070 56.447 56.400 -0.038 0.000 0.944 281 E CB 0.241 29.867 29.700 -0.123 0.000 0.937 281 E HN 0.292 nan 8.360 nan 0.000 0.495 282 Y N -0.123 120.198 120.300 0.035 0.000 2.473 282 Y HA -0.037 4.513 4.550 0.001 0.000 0.329 282 Y C 1.545 177.491 175.900 0.077 0.000 1.207 282 Y CA -0.120 58.010 58.100 0.051 0.000 1.266 282 Y CB -0.241 38.238 38.460 0.032 0.000 1.091 282 Y HN 0.137 nan 8.280 nan 0.000 0.501 283 C N -0.750 118.635 119.300 0.141 0.000 2.504 283 C HA 0.114 4.574 4.460 0.001 0.000 0.279 283 C C 1.427 176.474 174.990 0.094 0.000 1.358 283 C CA -0.008 59.060 59.018 0.085 0.000 1.747 283 C CB -0.443 27.319 27.740 0.038 0.000 2.037 283 C HN 0.363 nan 8.230 nan 0.000 0.503 284 M N 1.180 120.849 119.600 0.115 0.000 2.245 284 M HA 0.210 4.690 4.480 0.001 0.000 0.292 284 M C -0.364 176.098 176.300 0.271 0.000 1.176 284 M CA 0.291 55.685 55.300 0.157 0.000 1.035 284 M CB -0.093 32.561 32.600 0.090 0.000 1.440 284 M HN 0.104 nan 8.290 nan 0.000 0.494 285 D N 2.645 123.220 120.400 0.292 0.000 2.487 285 D HA 0.101 4.741 4.640 0.001 0.000 0.243 285 D C -0.262 176.120 176.300 0.136 0.000 1.154 285 D CA 0.559 54.723 54.000 0.273 0.000 0.876 285 D CB 0.080 41.059 40.800 0.299 0.000 1.161 285 D HN 0.443 nan 8.370 nan 0.000 0.478 286 N N 0.161 118.899 118.700 0.064 0.000 2.242 286 N HA 0.292 5.033 4.740 0.001 0.000 0.292 286 N C 0.736 176.251 175.510 0.008 0.000 1.125 286 N CA -0.908 52.160 53.050 0.029 0.000 0.783 286 N CB 1.555 40.048 38.487 0.010 0.000 1.558 286 N HN 0.250 nan 8.380 nan 0.000 0.472 287 G N 0.596 109.407 108.800 0.018 0.000 2.534 287 G HA2 -0.078 3.882 3.960 0.001 0.000 0.217 287 G HA3 -0.078 3.882 3.960 0.001 0.000 0.217 287 G C 1.109 176.013 174.900 0.008 0.000 1.128 287 G CA 0.093 45.201 45.100 0.014 0.000 0.784 287 G HN 0.645 nan 8.290 nan 0.000 0.542 288 I N 1.155 121.741 120.570 0.027 0.000 2.406 288 I HA -0.048 4.123 4.170 0.001 0.000 0.249 288 I C 2.866 178.988 176.117 0.008 0.000 1.122 288 I CA 0.881 62.204 61.300 0.038 0.000 1.431 288 I CB 0.064 38.127 38.000 0.105 0.000 1.087 288 I HN 0.338 nan 8.210 nan 0.000 0.424 289 M N -0.146 119.454 119.600 0.000 0.000 2.346 289 M HA -0.206 4.274 4.480 0.001 0.000 0.263 289 M C 1.636 177.864 176.300 -0.120 0.000 1.064 289 M CA 1.791 57.046 55.300 -0.074 0.000 1.083 289 M CB -0.515 32.000 32.600 -0.142 0.000 1.399 289 M HN 0.043 nan 8.290 nan 0.000 0.435 290 I N 1.684 122.195 120.570 -0.098 0.000 2.286 290 I HA -0.089 4.081 4.170 0.001 0.000 0.245 290 I C 2.914 178.991 176.117 -0.066 0.000 1.104 290 I CA 1.446 62.694 61.300 -0.087 0.000 1.397 290 I CB -1.771 36.200 38.000 -0.049 0.000 1.072 290 I HN 0.433 nan 8.210 nan 0.000 0.417 291 A N 0.312 123.103 122.820 -0.048 0.000 2.067 291 A HA -0.233 4.087 4.320 0.001 0.000 0.219 291 A C 2.251 179.791 177.584 -0.073 0.000 1.158 291 A CA 1.700 53.708 52.037 -0.048 0.000 0.661 291 A CB -0.472 18.509 19.000 -0.032 0.000 0.801 291 A HN 0.468 nan 8.150 nan 0.000 0.452 292 Q N -0.106 119.644 119.800 -0.084 0.000 2.096 292 Q HA 0.167 4.507 4.340 0.001 0.000 0.197 292 Q C 1.884 177.800 176.000 -0.141 0.000 0.964 292 Q CA 1.894 57.630 55.803 -0.113 0.000 0.838 292 Q CB -0.571 28.100 28.738 -0.113 0.000 0.906 292 Q HN 0.449 nan 8.270 nan 0.000 0.444 293 A N -0.001 122.749 122.820 -0.117 0.000 2.119 293 A HA 0.221 4.542 4.320 0.001 0.000 0.217 293 A C 2.098 179.623 177.584 -0.099 0.000 1.153 293 A CA 1.319 53.297 52.037 -0.099 0.000 0.692 293 A CB -0.660 18.305 19.000 -0.057 0.000 0.799 293 A HN 0.502 nan 8.150 nan 0.000 0.458 294 A N -0.486 122.283 122.820 -0.086 0.000 1.911 294 A HA 0.209 4.530 4.320 0.001 0.000 0.212 294 A C 1.963 179.509 177.584 -0.063 0.000 1.189 294 A CA 1.157 53.165 52.037 -0.049 0.000 0.639 294 A CB -0.593 18.386 19.000 -0.034 0.000 0.839 294 A HN 0.567 nan 8.150 nan 0.000 0.449 295 L N 0.433 121.596 121.223 -0.101 0.000 1.976 295 L HA -0.234 4.107 4.340 0.001 0.000 0.223 295 L C 2.294 179.060 176.870 -0.173 0.000 1.081 295 L CA 2.154 56.929 54.840 -0.108 0.000 0.784 295 L CB -0.992 40.989 42.059 -0.129 0.000 0.896 295 L HN 0.422 nan 8.230 nan 0.000 0.438 296 L N -1.527 119.484 121.223 -0.354 0.000 1.997 296 L HA -0.350 3.990 4.340 0.001 0.000 0.216 296 L C 2.616 179.099 176.870 -0.644 0.000 1.074 296 L CA 2.268 56.678 54.840 -0.717 0.000 0.763 296 L CB -0.496 40.838 42.059 -1.208 0.000 0.890 296 L HN 0.394 nan 8.230 nan 0.000 0.434 297 M N -1.921 117.455 119.600 -0.372 0.000 2.084 297 M HA -0.304 4.176 4.480 0.001 0.000 0.259 297 M C 2.411 178.729 176.300 0.029 0.000 1.072 297 M CA 2.127 57.410 55.300 -0.029 0.000 1.107 297 M CB -0.725 31.932 32.600 0.095 0.000 1.299 297 M HN 0.137 nan 8.290 nan 0.000 0.413 298 Y N 0.975 121.236 120.300 -0.066 0.000 2.165 298 Y HA -0.253 4.298 4.550 0.001 0.000 0.286 298 Y C 2.306 178.181 175.900 -0.041 0.000 1.155 298 Y CA 1.783 59.861 58.100 -0.036 0.000 1.164 298 Y CB -0.098 38.338 38.460 -0.040 0.000 0.978 298 Y HN 0.090 nan 8.280 nan 0.000 0.513 299 K N -0.354 120.088 120.400 0.070 0.000 2.209 299 K HA -0.125 4.195 4.320 0.001 0.000 0.204 299 K C 1.573 178.148 176.600 -0.041 0.000 1.048 299 K CA 1.376 57.666 56.287 0.004 0.000 0.940 299 K CB -0.284 32.189 32.500 -0.045 0.000 0.729 299 K HN 0.383 nan 8.250 nan 0.000 0.451 300 S N -0.661 115.022 115.700 -0.028 0.000 2.677 300 S HA 0.193 4.664 4.470 0.001 0.000 0.246 300 S C 1.070 175.667 174.600 -0.006 0.000 1.005 300 S CA 0.128 58.353 58.200 0.042 0.000 1.062 300 S CB 0.277 63.606 63.200 0.215 0.000 0.778 300 S HN 0.430 nan 8.310 nan 0.000 0.461 301 G N 0.381 109.109 108.800 -0.120 0.000 2.189 301 G HA2 -0.295 3.666 3.960 0.001 0.000 0.267 301 G HA3 -0.295 3.666 3.960 0.001 0.000 0.267 301 G C 0.164 174.967 174.900 -0.162 0.000 0.975 301 G CA 0.199 45.190 45.100 -0.181 0.000 0.644 301 G HN 0.780 nan 8.290 nan 0.000 0.537 302 V N 1.289 121.154 119.914 -0.081 0.000 2.655 302 V HA 0.554 4.675 4.120 0.001 0.000 0.300 302 V C 0.897 176.956 176.094 -0.059 0.000 1.044 302 V CA 0.411 62.699 62.300 -0.020 0.000 1.095 302 V CB 0.903 32.773 31.823 0.078 0.000 0.952 302 V HN 0.540 nan 8.190 nan 0.000 0.485 303 R N 4.574 125.064 120.500 -0.016 0.000 2.734 303 R HA 0.812 5.152 4.340 0.001 0.000 0.271 303 R C -1.185 175.151 176.300 0.060 0.000 1.021 303 R CA -0.916 55.204 56.100 0.033 0.000 0.893 303 R CB 2.351 32.641 30.300 -0.017 0.000 1.244 303 R HN 0.816 nan 8.270 nan 0.000 0.464 304 M N -1.001 118.652 119.600 0.089 0.000 2.265 304 M HA 0.334 4.814 4.480 0.001 0.000 0.262 304 M C -0.892 175.455 176.300 0.078 0.000 1.026 304 M CA -0.802 54.542 55.300 0.074 0.000 0.987 304 M CB 2.151 34.796 32.600 0.074 0.000 1.937 304 M HN 0.569 nan 8.290 nan 0.000 0.481 305 S N 1.771 117.506 115.700 0.058 0.000 2.566 305 S HA 0.216 4.687 4.470 0.001 0.000 0.280 305 S C 1.235 175.864 174.600 0.049 0.000 1.343 305 S CA -0.544 57.685 58.200 0.049 0.000 1.036 305 S CB 0.950 64.170 63.200 0.034 0.000 0.866 305 S HN 0.639 nan 8.310 nan 0.000 0.526 306 V N 2.062 121.999 119.914 0.038 0.000 2.380 306 V HA -0.239 3.882 4.120 0.001 0.000 0.251 306 V C 2.915 179.022 176.094 0.022 0.000 1.063 306 V CA 2.188 64.505 62.300 0.029 0.000 1.055 306 V CB -1.383 30.443 31.823 0.006 0.000 0.657 306 V HN 1.058 nan 8.190 nan 0.000 0.455 307 E N 1.245 121.454 120.200 0.016 0.000 2.118 307 E HA -0.309 4.042 4.350 0.001 0.000 0.195 307 E C 1.836 178.446 176.600 0.016 0.000 0.992 307 E CA 2.012 58.418 56.400 0.009 0.000 0.804 307 E CB -0.411 29.293 29.700 0.007 0.000 0.741 307 E HN 0.769 nan 8.360 nan 0.000 0.458 308 E N 1.219 121.435 120.200 0.026 0.000 2.110 308 E HA -0.082 4.268 4.350 0.001 0.000 0.193 308 E C 0.994 177.616 176.600 0.037 0.000 0.988 308 E CA 1.258 57.674 56.400 0.027 0.000 0.804 308 E CB -0.360 29.360 29.700 0.032 0.000 0.745 308 E HN 0.493 nan 8.360 nan 0.000 0.458 309 T N -0.421 114.172 114.554 0.066 0.000 2.937 309 T HA 0.336 4.686 4.350 0.001 0.000 0.316 309 T C -0.088 174.661 174.700 0.082 0.000 1.079 309 T CA -0.073 62.101 62.100 0.122 0.000 1.131 309 T CB 1.155 70.146 68.868 0.205 0.000 1.000 309 T HN 0.194 nan 8.240 nan 0.000 0.549 310 A N 2.315 125.203 122.820 0.113 0.000 2.581 310 A HA 0.560 4.881 4.320 0.001 0.000 0.294 310 A C -0.026 177.597 177.584 0.065 0.000 1.035 310 A CA -0.625 51.448 52.037 0.059 0.000 0.684 310 A CB 0.464 19.470 19.000 0.010 0.000 1.282 310 A HN 2.073 nan 8.150 nan 0.000 0.417 311 V N 0.074 120.026 119.914 0.063 0.000 2.999 311 V HA 0.624 4.745 4.120 0.001 0.000 0.307 311 V C 0.186 176.269 176.094 -0.019 0.000 1.084 311 V CA 0.184 62.519 62.300 0.058 0.000 1.155 311 V CB 1.068 32.926 31.823 0.059 0.000 0.975 311 V HN 1.166 nan 8.190 nan 0.000 0.490 312 N N 3.118 121.795 118.700 -0.038 0.000 2.685 312 N HA 0.424 5.165 4.740 0.001 0.000 0.252 312 N C -2.333 173.210 175.510 0.055 0.000 1.261 312 N CA -1.746 51.278 53.050 -0.043 0.000 0.768 312 N CB 1.804 40.169 38.487 -0.204 0.000 1.304 312 N HN 0.370 nan 8.380 nan 0.000 0.536 313 P HA -0.002 nan 4.420 nan 0.000 0.226 313 P C 0.183 177.546 177.300 0.105 0.000 1.146 313 P CA 0.837 63.983 63.100 0.078 0.000 0.773 313 P CB 0.323 32.055 31.700 0.053 0.000 0.772 314 R N -1.094 119.479 120.500 0.121 0.000 2.816 314 R HA 0.269 4.609 4.340 0.001 0.000 0.382 314 R C -0.445 175.991 176.300 0.226 0.000 1.140 314 R CA -0.662 55.521 56.100 0.139 0.000 1.050 314 R CB -1.127 29.232 30.300 0.098 0.000 1.396 314 R HN 0.277 nan 8.270 nan 0.000 0.583 315 F N 2.099 122.079 119.950 0.050 0.000 2.439 315 F HA 0.238 4.765 4.527 0.001 0.000 0.356 315 F C 0.687 176.523 175.800 0.058 0.000 1.161 315 F CA -0.641 57.388 58.000 0.050 0.000 1.151 315 F CB 0.433 39.460 39.000 0.046 0.000 1.222 315 F HN -0.133 nan 8.300 nan 0.000 0.558 316 R N 4.589 125.155 120.500 0.111 0.000 2.623 316 R HA 0.038 4.378 4.340 0.001 0.000 0.271 316 R C 0.825 176.926 176.300 -0.332 0.000 1.043 316 R CA -0.155 55.910 56.100 -0.059 0.000 1.083 316 R CB 0.886 31.196 30.300 0.017 0.000 0.974 316 R HN 0.703 nan 8.270 nan 0.000 0.436 317 I N 1.679 122.112 120.570 -0.227 0.000 2.716 317 I HA -0.154 4.016 4.170 0.001 0.000 0.259 317 I C 1.275 177.307 176.117 -0.141 0.000 1.172 317 I CA 1.147 62.293 61.300 -0.255 0.000 1.478 317 I CB -0.357 37.565 38.000 -0.130 0.000 1.104 317 I HN 0.637 nan 8.210 nan 0.000 0.439 318 D N -0.460 119.893 120.400 -0.078 0.000 2.324 318 D HA -0.087 4.553 4.640 0.001 0.000 0.235 318 D C 1.651 177.926 176.300 -0.043 0.000 1.095 318 D CA 0.272 54.246 54.000 -0.043 0.000 0.871 318 D CB -0.036 40.749 40.800 -0.026 0.000 0.906 318 D HN 0.181 nan 8.370 nan 0.000 0.522 319 E N -0.186 119.972 120.200 -0.070 0.000 2.250 319 E HA 0.103 4.453 4.350 0.001 0.000 0.192 319 E C -0.101 176.530 176.600 0.052 0.000 0.986 319 E CA 0.181 56.596 56.400 0.025 0.000 0.849 319 E CB 0.479 30.262 29.700 0.139 0.000 0.797 319 E HN 0.122 nan 8.360 nan 0.000 0.482 320 V N 2.065 121.964 119.914 -0.026 0.000 2.432 320 V HA 0.124 4.244 4.120 0.001 0.000 0.275 320 V C -0.588 175.505 176.094 -0.001 0.000 1.043 320 V CA -0.565 61.760 62.300 0.042 0.000 0.925 320 V CB 1.368 33.213 31.823 0.037 0.000 0.985 320 V HN 0.063 nan 8.190 nan 0.000 0.466 321 D N 4.340 124.739 120.400 -0.003 0.000 2.339 321 D HA 0.451 5.091 4.640 0.001 0.000 0.256 321 D C 0.220 176.380 176.300 -0.233 0.000 1.214 321 D CA 0.296 54.242 54.000 -0.090 0.000 0.877 321 D CB 1.153 41.922 40.800 -0.051 0.000 1.111 321 D HN 0.708 nan 8.370 nan 0.000 0.478 322 A N 4.483 127.033 122.820 -0.450 0.000 3.056 322 A HA 0.418 4.739 4.320 0.001 0.000 0.328 322 A C -2.322 174.526 177.584 -1.226 0.000 1.233 322 A CA -1.304 50.026 52.037 -1.178 0.000 0.965 322 A CB 0.319 18.791 19.000 -0.879 0.000 1.123 322 A HN 0.266 nan 8.150 nan 0.000 0.502 323 P HA 0.319 nan 4.420 nan 0.000 0.219 323 P C -0.888 176.326 177.300 -0.142 0.000 1.847 323 P CA 0.052 62.935 63.100 -0.361 0.000 1.059 323 P CB -0.722 30.910 31.700 -0.113 0.000 1.900 324 W N 2.074 123.296 121.300 -0.131 0.000 0.578 324 W HA 0.454 5.115 4.660 0.001 0.000 0.288 324 W C -1.655 174.762 176.519 -0.170 0.000 0.802 324 W CA -0.692 56.583 57.345 -0.117 0.000 1.353 324 W CB -1.325 28.089 29.460 -0.078 0.000 1.066 324 W HN -0.193 nan 8.180 nan 0.000 0.479 325 I N 0.000 120.489 120.570 -0.134 0.000 2.984 325 I HA 0.000 4.170 4.170 0.001 0.000 0.288 325 I CA 0.000 61.214 61.300 -0.144 0.000 1.566 325 I CB 0.000 37.736 38.000 -0.441 0.000 1.214 325 I HN 0.000 nan 8.210 nan 0.000 0.494