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 1vdw_1_B DATA FIRST_RESID 2 DATA SEQUENCE SVKTWRKIAI DIIRDFDHNI MPLFGNPKAS ETISXXXXXD ETKVVDKVAE DATA SEQUENCE NIIISKFKDL GVNVVSEEIG RIDQGSDYTV VVDPLDGSYN FINGIPFFAV DATA SEQUENCE SVAIFHEKDP IYAFIYEPIV ERLYEGIPGK GSYLNGEKIK VRELAEKPSI DATA SEQUENCE SFYTKGKGTK IIDKVKRTRT LGAIALELAY LARGALDAVV DIRNYLRPTD DATA SEQUENCE IAAGVVIARE AGAIVKDLDG KDVEITFSAT EKVNIIAANN EELLETILRS DATA SEQUENCE IEK 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.544 174.600 -0.093 0.000 1.055 2 S CA 0.000 58.157 58.200 -0.073 0.000 1.107 2 S CB 0.000 63.157 63.200 -0.071 0.000 0.593 3 V N 1.822 121.673 119.914 -0.105 0.000 2.406 3 V HA 0.412 4.532 4.120 0.000 0.000 0.272 3 V C 0.114 176.107 176.094 -0.169 0.000 1.043 3 V CA -0.404 61.812 62.300 -0.140 0.000 0.915 3 V CB 0.914 32.654 31.823 -0.139 0.000 0.988 3 V HN 0.768 nan 8.190 nan 0.000 0.466 4 K N 3.212 123.488 120.400 -0.206 0.000 2.234 4 K HA 0.423 4.743 4.320 0.000 0.000 0.282 4 K C 0.560 176.964 176.600 -0.327 0.000 1.039 4 K CA -0.345 55.807 56.287 -0.225 0.000 0.928 4 K CB 1.200 33.577 32.500 -0.206 0.000 1.039 4 K HN 0.865 nan 8.250 nan 0.000 0.470 5 T N -1.506 112.876 114.554 -0.286 0.000 2.816 5 T HA 0.089 4.439 4.350 0.000 0.000 0.282 5 T C 1.002 175.493 174.700 -0.348 0.000 0.993 5 T CA -0.516 61.372 62.100 -0.354 0.000 0.994 5 T CB 0.445 69.175 68.868 -0.231 0.000 1.025 5 T HN 0.683 nan 8.240 nan 0.000 0.529 6 W N -0.093 121.062 121.300 -0.242 0.000 2.350 6 W HA -0.002 4.658 4.660 0.000 0.000 0.289 6 W C 3.026 179.383 176.519 -0.269 0.000 1.215 6 W CA 0.432 57.636 57.345 -0.236 0.000 1.236 6 W CB -0.177 29.063 29.460 -0.367 0.000 1.130 6 W HN 0.682 nan 8.180 nan 0.000 0.541 7 R N 1.230 121.615 120.500 -0.192 0.000 2.092 7 R HA -0.185 4.155 4.340 0.000 0.000 0.231 7 R C 2.166 178.405 176.300 -0.102 0.000 1.119 7 R CA 1.628 57.664 56.100 -0.106 0.000 0.970 7 R CB -0.240 29.993 30.300 -0.112 0.000 0.864 7 R HN -0.106 nan 8.270 nan 0.000 0.440 8 K N 0.993 121.321 120.400 -0.120 0.000 2.097 8 K HA -0.058 4.262 4.320 0.000 0.000 0.205 8 K C 1.766 178.298 176.600 -0.114 0.000 1.050 8 K CA 1.445 57.658 56.287 -0.123 0.000 0.938 8 K CB -0.282 32.137 32.500 -0.135 0.000 0.718 8 K HN 0.244 nan 8.250 nan 0.000 0.442 9 I N 0.438 120.963 120.570 -0.075 0.000 2.226 9 I HA -0.262 3.909 4.170 0.000 0.000 0.245 9 I C 2.244 178.326 176.117 -0.058 0.000 1.100 9 I CA 1.200 62.481 61.300 -0.030 0.000 1.374 9 I CB -0.431 37.645 38.000 0.126 0.000 1.057 9 I HN 0.254 nan 8.210 nan 0.000 0.413 10 A N 1.070 123.812 122.820 -0.130 0.000 1.902 10 A HA -0.173 4.147 4.320 0.000 0.000 0.217 10 A C 2.287 179.613 177.584 -0.430 0.000 1.181 10 A CA 1.452 53.143 52.037 -0.576 0.000 0.623 10 A CB -0.785 17.606 19.000 -1.014 0.000 0.818 10 A HN 0.377 nan 8.150 nan 0.000 0.443 11 I N -0.076 120.326 120.570 -0.280 0.000 2.226 11 I HA -0.243 3.927 4.170 0.000 0.000 0.245 11 I C 1.789 177.801 176.117 -0.176 0.000 1.100 11 I CA 1.457 62.621 61.300 -0.226 0.000 1.374 11 I CB -0.442 37.463 38.000 -0.158 0.000 1.057 11 I HN 0.270 nan 8.210 nan 0.000 0.413 12 D N 0.941 121.258 120.400 -0.138 0.000 2.117 12 D HA -0.121 4.519 4.640 0.000 0.000 0.198 12 D C 2.269 178.527 176.300 -0.071 0.000 0.982 12 D CA 1.312 55.253 54.000 -0.099 0.000 0.828 12 D CB -0.147 40.596 40.800 -0.095 0.000 0.967 12 D HN 0.341 nan 8.370 nan 0.000 0.464 13 I N 0.768 121.298 120.570 -0.067 0.000 2.226 13 I HA -0.223 3.948 4.170 0.000 0.000 0.245 13 I C 2.431 178.575 176.117 0.045 0.000 1.100 13 I CA 0.622 61.942 61.300 0.034 0.000 1.374 13 I CB -0.106 37.987 38.000 0.155 0.000 1.057 13 I HN -0.041 nan 8.210 nan 0.000 0.413 14 I N 0.365 120.842 120.570 -0.154 0.000 2.127 14 I HA -0.324 3.846 4.170 0.000 0.000 0.241 14 I C 2.733 178.801 176.117 -0.081 0.000 1.075 14 I CA 1.436 62.505 61.300 -0.384 0.000 1.334 14 I CB -0.325 37.236 38.000 -0.731 0.000 1.040 14 I HN 0.162 nan 8.210 nan 0.000 0.405 15 R N 0.983 121.448 120.500 -0.058 0.000 2.081 15 R HA -0.151 4.189 4.340 0.000 0.000 0.235 15 R C 1.823 178.188 176.300 0.108 0.000 1.131 15 R CA 1.355 57.474 56.100 0.030 0.000 0.960 15 R CB -0.869 29.423 30.300 -0.014 0.000 0.856 15 R HN 0.374 nan 8.270 nan 0.000 0.436 16 D N -0.622 119.834 120.400 0.093 0.000 2.144 16 D HA -0.143 4.498 4.640 0.000 0.000 0.200 16 D C 1.645 178.064 176.300 0.199 0.000 0.978 16 D CA 0.846 54.914 54.000 0.114 0.000 0.833 16 D CB -0.266 40.577 40.800 0.072 0.000 0.961 16 D HN 0.149 nan 8.370 nan 0.000 0.470 17 F N 1.878 121.905 119.950 0.128 0.000 2.113 17 F HA -0.171 4.356 4.527 0.000 0.000 0.297 17 F C 1.787 177.723 175.800 0.226 0.000 1.103 17 F CA 1.291 59.405 58.000 0.190 0.000 1.248 17 F CB 0.130 39.294 39.000 0.273 0.000 0.999 17 F HN -0.216 nan 8.300 nan 0.000 0.475 18 D N -1.050 119.636 120.400 0.478 0.000 2.149 18 D HA -0.237 4.403 4.640 0.000 0.000 0.198 18 D C 2.188 178.612 176.300 0.206 0.000 0.990 18 D CA 1.563 55.786 54.000 0.371 0.000 0.839 18 D CB -0.699 40.298 40.800 0.328 0.000 0.948 18 D HN 0.450 nan 8.370 nan 0.000 0.460 19 H N 0.503 119.630 119.070 0.094 0.000 2.403 19 H HA 0.066 4.622 4.556 0.000 0.000 0.298 19 H C 1.240 176.575 175.328 0.013 0.000 1.059 19 H CA 0.889 56.967 56.048 0.050 0.000 1.363 19 H CB 0.488 30.274 29.762 0.040 0.000 1.410 19 H HN 0.055 nan 8.280 nan 0.000 0.528 20 N N -0.179 118.592 118.700 0.118 0.000 2.414 20 N HA 0.058 4.798 4.740 0.000 0.000 0.177 20 N C 1.945 177.393 175.510 -0.103 0.000 1.062 20 N CA 0.341 53.409 53.050 0.031 0.000 0.890 20 N CB 0.956 39.499 38.487 0.093 0.000 1.070 20 N HN 0.369 nan 8.380 nan 0.000 0.454 21 I N 0.365 120.771 120.570 -0.273 0.000 3.039 21 I HA 0.033 4.203 4.170 0.000 0.000 0.270 21 I C 1.921 177.940 176.117 -0.163 0.000 1.150 21 I CA 0.251 61.296 61.300 -0.425 0.000 1.448 21 I CB -0.006 37.313 38.000 -1.136 0.000 1.197 21 I HN -0.096 nan 8.210 nan 0.000 0.450 22 M N 1.001 120.527 119.600 -0.122 0.000 2.195 22 M HA -0.129 4.351 4.480 0.000 0.000 0.260 22 M C -0.466 175.945 176.300 0.184 0.000 1.066 22 M CA 2.025 57.444 55.300 0.198 0.000 1.089 22 M CB -2.181 30.570 32.600 0.252 0.000 1.377 22 M HN 0.018 nan 8.290 nan 0.000 0.411 23 P HA -0.051 nan 4.420 nan 0.000 0.228 23 P C 1.339 178.672 177.300 0.056 0.000 1.151 23 P CA 0.935 64.064 63.100 0.048 0.000 0.770 23 P CB -0.092 31.596 31.700 -0.020 0.000 0.786 24 L N -3.097 118.197 121.223 0.119 0.000 2.592 24 L HA 0.152 4.492 4.340 0.000 0.000 0.227 24 L C 0.840 177.661 176.870 -0.081 0.000 1.127 24 L CA -0.540 54.364 54.840 0.108 0.000 0.884 24 L CB -0.469 41.723 42.059 0.221 0.000 1.065 24 L HN -0.054 nan 8.230 nan 0.000 0.457 25 F N 2.289 121.977 119.950 -0.438 0.000 2.571 25 F HA 0.250 4.777 4.527 0.000 0.000 0.390 25 F C 1.438 176.857 175.800 -0.636 0.000 1.043 25 F CA 0.184 57.516 58.000 -1.114 0.000 1.164 25 F CB -0.029 38.629 39.000 -0.569 0.000 1.049 25 F HN 0.196 nan 8.300 nan 0.000 0.552 26 G N 4.160 112.276 108.800 -1.139 0.000 2.233 26 G HA2 -0.358 3.602 3.960 0.000 0.000 0.270 26 G HA3 -0.358 3.602 3.960 0.000 0.000 0.270 26 G C 0.116 174.740 174.900 -0.459 0.000 1.011 26 G CA 0.394 44.998 45.100 -0.827 0.000 0.762 26 G HN 0.915 nan 8.290 nan 0.000 0.511 27 N N 0.117 118.615 118.700 -0.336 0.000 2.419 27 N HA 0.407 5.147 4.740 0.000 0.000 0.277 27 N C -0.960 174.475 175.510 -0.125 0.000 1.006 27 N CA -1.988 50.952 53.050 -0.183 0.000 0.923 27 N CB 1.876 40.294 38.487 -0.115 0.000 1.140 27 N HN -0.104 nan 8.380 nan 0.000 0.488 28 P HA -0.172 nan 4.420 nan 0.000 0.217 28 P C 1.167 178.441 177.300 -0.043 0.000 1.148 28 P CA 1.335 64.393 63.100 -0.071 0.000 0.828 28 P CB 0.343 32.007 31.700 -0.060 0.000 0.783 29 K N -0.029 120.350 120.400 -0.035 0.000 2.103 29 K HA -0.166 4.154 4.320 0.000 0.000 0.207 29 K C 1.931 178.532 176.600 0.002 0.000 1.048 29 K CA 1.466 57.745 56.287 -0.015 0.000 0.930 29 K CB -0.588 31.904 32.500 -0.012 0.000 0.716 29 K HN -0.012 nan 8.250 nan 0.000 0.444 30 A N 0.988 123.815 122.820 0.011 0.000 1.940 30 A HA -0.172 4.149 4.320 0.000 0.000 0.219 30 A C 2.041 179.651 177.584 0.042 0.000 1.176 30 A CA 2.279 54.351 52.037 0.058 0.000 0.631 30 A CB -0.600 18.478 19.000 0.129 0.000 0.814 30 A HN 0.575 nan 8.150 nan 0.000 0.446 31 S N -0.383 115.326 115.700 0.014 0.000 2.558 31 S HA 0.100 4.570 4.470 0.000 0.000 0.217 31 S C 0.386 174.992 174.600 0.009 0.000 0.975 31 S CA -0.185 58.022 58.200 0.011 0.000 0.912 31 S CB -0.252 62.943 63.200 -0.008 0.000 0.776 31 S HN 0.614 nan 8.310 nan 0.000 0.526 32 E N 2.475 122.678 120.200 0.004 0.000 2.414 32 E HA 0.108 4.458 4.350 0.000 0.000 0.263 32 E C -0.516 176.089 176.600 0.009 0.000 1.000 32 E CA 0.173 56.575 56.400 0.003 0.000 0.914 32 E CB 0.375 30.075 29.700 0.000 0.000 0.948 32 E HN 0.198 nan 8.360 nan 0.000 0.444 33 T N 3.094 117.653 114.554 0.008 0.000 2.851 33 T HA 0.084 4.434 4.350 0.000 0.000 0.298 33 T C 0.730 175.435 174.700 0.009 0.000 0.977 33 T CA -0.273 61.833 62.100 0.010 0.000 1.126 33 T CB 0.669 69.543 68.868 0.010 0.000 0.916 33 T HN 0.342 nan 8.240 nan 0.000 0.529 34 I N 2.209 122.785 120.570 0.010 0.000 3.939 34 I HA 0.341 4.512 4.170 0.000 0.000 0.313 34 I C 0.691 176.814 176.117 0.009 0.000 1.274 34 I CA 0.495 61.800 61.300 0.009 0.000 1.301 34 I CB 0.391 38.397 38.000 0.010 0.000 1.105 34 I HN 0.623 nan 8.210 nan 0.000 0.427 42 E N 1.063 121.274 120.200 0.019 0.000 2.105 42 E HA 0.314 4.664 4.350 0.000 0.000 0.285 42 E C -0.437 176.176 176.600 0.021 0.000 1.055 42 E CA -0.171 56.240 56.400 0.018 0.000 0.843 42 E CB 0.766 30.477 29.700 0.018 0.000 1.067 42 E HN 0.198 nan 8.360 nan 0.000 0.398 43 T N 4.417 118.982 114.554 0.018 0.000 2.752 43 T HA 0.082 4.433 4.350 0.000 0.000 0.295 43 T C 0.278 174.989 174.700 0.018 0.000 0.923 43 T CA -0.263 61.849 62.100 0.019 0.000 1.112 43 T CB 0.381 69.259 68.868 0.016 0.000 0.884 43 T HN 0.200 nan 8.240 nan 0.000 0.525 44 K N 2.152 122.564 120.400 0.021 0.000 2.168 44 K HA 0.260 4.580 4.320 0.000 0.000 0.258 44 K C 1.268 177.879 176.600 0.017 0.000 1.010 44 K CA -0.755 55.545 56.287 0.021 0.000 0.929 44 K CB 0.759 33.276 32.500 0.028 0.000 0.998 44 K HN 0.179 nan 8.250 nan 0.000 0.479 45 V N 1.670 121.595 119.914 0.017 0.000 2.332 45 V HA -0.222 3.898 4.120 0.000 0.000 0.248 45 V C 2.087 178.188 176.094 0.011 0.000 1.055 45 V CA 1.706 64.015 62.300 0.014 0.000 1.038 45 V CB -0.321 31.511 31.823 0.015 0.000 0.651 45 V HN 0.700 nan 8.190 nan 0.000 0.450 46 V N 0.342 120.266 119.914 0.016 0.000 2.407 46 V HA -0.268 3.852 4.120 0.000 0.000 0.248 46 V C 2.193 178.270 176.094 -0.028 0.000 1.055 46 V CA 2.562 64.856 62.300 -0.011 0.000 1.049 46 V CB -0.498 31.326 31.823 0.001 0.000 0.662 46 V HN 0.607 nan 8.190 nan 0.000 0.455 47 D N -0.064 120.333 120.400 -0.005 0.000 2.097 47 D HA -0.188 4.452 4.640 0.000 0.000 0.195 47 D C 2.109 178.414 176.300 0.009 0.000 0.989 47 D CA 1.779 55.782 54.000 0.003 0.000 0.827 47 D CB -0.281 40.527 40.800 0.015 0.000 0.966 47 D HN 0.449 nan 8.370 nan 0.000 0.456 48 K N 0.725 121.131 120.400 0.010 0.000 2.057 48 K HA -0.095 4.225 4.320 0.000 0.000 0.207 48 K C 1.905 178.513 176.600 0.013 0.000 1.049 48 K CA 0.815 57.110 56.287 0.013 0.000 0.931 48 K CB -0.235 32.272 32.500 0.012 0.000 0.714 48 K HN -0.054 nan 8.250 nan 0.000 0.440 49 V N 0.871 120.787 119.914 0.003 0.000 2.407 49 V HA -0.210 3.911 4.120 0.000 0.000 0.248 49 V C 2.339 178.436 176.094 0.005 0.000 1.055 49 V CA 1.889 64.188 62.300 -0.002 0.000 1.049 49 V CB -0.833 30.977 31.823 -0.022 0.000 0.662 49 V HN 0.495 nan 8.190 nan 0.000 0.455 50 A N -0.263 122.558 122.820 0.002 0.000 1.933 50 A HA -0.253 4.067 4.320 0.000 0.000 0.218 50 A C 2.302 179.925 177.584 0.066 0.000 1.175 50 A CA 1.928 53.988 52.037 0.038 0.000 0.628 50 A CB -0.405 18.615 19.000 0.032 0.000 0.814 50 A HN 0.648 nan 8.150 nan 0.000 0.444 51 E N -0.016 120.213 120.200 0.049 0.000 2.028 51 E HA -0.179 4.171 4.350 0.000 0.000 0.190 51 E C 1.547 178.179 176.600 0.053 0.000 0.984 51 E CA 1.052 57.486 56.400 0.056 0.000 0.800 51 E CB -0.224 29.500 29.700 0.041 0.000 0.758 51 E HN 0.555 nan 8.360 nan 0.000 0.448 52 N N 0.167 118.890 118.700 0.038 0.000 2.443 52 N HA -0.106 4.634 4.740 0.000 0.000 0.184 52 N C 1.590 177.119 175.510 0.031 0.000 1.037 52 N CA 1.037 54.105 53.050 0.031 0.000 0.896 52 N CB 0.180 38.681 38.487 0.023 0.000 0.959 52 N HN 0.378 nan 8.380 nan 0.000 0.442 53 I N -1.166 119.430 120.570 0.043 0.000 4.124 53 I HA 0.109 4.280 4.170 0.000 0.000 0.311 53 I C 1.536 177.687 176.117 0.057 0.000 1.259 53 I CA 0.222 61.549 61.300 0.044 0.000 1.315 53 I CB 0.486 38.517 38.000 0.053 0.000 1.223 53 I HN -0.087 nan 8.210 nan 0.000 0.441 54 I N 0.144 120.774 120.570 0.100 0.000 3.345 54 I HA 0.016 4.186 4.170 0.000 0.000 0.258 54 I C 2.184 178.417 176.117 0.193 0.000 1.134 54 I CA 0.213 61.600 61.300 0.144 0.000 1.457 54 I CB 0.221 38.365 38.000 0.241 0.000 1.425 54 I HN -0.046 nan 8.210 nan 0.000 0.461 55 I N 1.673 122.360 120.570 0.195 0.000 2.226 55 I HA -0.240 3.930 4.170 0.000 0.000 0.245 55 I C 2.860 179.080 176.117 0.171 0.000 1.100 55 I CA 2.003 63.431 61.300 0.214 0.000 1.374 55 I CB -1.265 36.812 38.000 0.130 0.000 1.057 55 I HN 0.326 nan 8.210 nan 0.000 0.413 56 S N 0.800 116.559 115.700 0.099 0.000 2.382 56 S HA -0.240 4.230 4.470 0.000 0.000 0.228 56 S C 2.066 176.692 174.600 0.043 0.000 1.027 56 S CA 1.216 59.455 58.200 0.064 0.000 0.991 56 S CB -0.459 62.764 63.200 0.037 0.000 0.823 56 S HN 0.433 nan 8.310 nan 0.000 0.469 57 K N 0.333 120.729 120.400 -0.007 0.000 2.009 57 K HA -0.107 4.213 4.320 0.000 0.000 0.210 57 K C 1.732 178.274 176.600 -0.096 0.000 1.049 57 K CA 1.739 57.958 56.287 -0.114 0.000 0.929 57 K CB -0.391 31.952 32.500 -0.262 0.000 0.714 57 K HN 0.401 nan 8.250 nan 0.000 0.440 58 F N 1.499 121.512 119.950 0.105 0.000 2.171 58 F HA -0.096 4.432 4.527 0.000 0.000 0.300 58 F C 2.457 178.309 175.800 0.086 0.000 1.090 58 F CA 1.335 59.408 58.000 0.122 0.000 1.293 58 F CB -0.330 38.739 39.000 0.115 0.000 1.013 58 F HN 0.089 nan 8.300 nan 0.000 0.486 59 K N 0.339 120.875 120.400 0.227 0.000 2.057 59 K HA -0.179 4.141 4.320 0.000 0.000 0.207 59 K C 1.546 178.204 176.600 0.097 0.000 1.049 59 K CA 1.777 58.146 56.287 0.137 0.000 0.931 59 K CB -0.167 32.390 32.500 0.096 0.000 0.714 59 K HN 0.102 nan 8.250 nan 0.000 0.440 60 D N 0.765 121.207 120.400 0.071 0.000 2.264 60 D HA -0.121 4.519 4.640 0.000 0.000 0.208 60 D C 1.708 178.032 176.300 0.040 0.000 0.966 60 D CA 0.784 54.806 54.000 0.038 0.000 0.864 60 D CB 0.077 40.883 40.800 0.009 0.000 0.933 60 D HN 0.288 nan 8.370 nan 0.000 0.499 61 L N -0.381 120.886 121.223 0.074 0.000 2.478 61 L HA 0.055 4.395 4.340 0.000 0.000 0.223 61 L C 1.650 178.575 176.870 0.091 0.000 1.140 61 L CA 0.622 55.507 54.840 0.076 0.000 0.842 61 L CB -0.197 41.952 42.059 0.151 0.000 0.953 61 L HN 0.126 nan 8.230 nan 0.000 0.452 62 G N 0.290 109.150 108.800 0.101 0.000 2.157 62 G HA2 -0.258 3.702 3.960 0.000 0.000 0.248 62 G HA3 -0.258 3.702 3.960 0.000 0.000 0.248 62 G C 0.362 175.332 174.900 0.116 0.000 0.979 62 G CA 0.220 45.374 45.100 0.089 0.000 0.650 62 G HN 0.251 nan 8.290 nan 0.000 0.529 63 V N -1.865 118.148 119.914 0.164 0.000 2.904 63 V HA 0.706 4.826 4.120 0.000 0.000 0.305 63 V C 0.515 176.657 176.094 0.081 0.000 1.067 63 V CA -1.505 60.896 62.300 0.168 0.000 1.044 63 V CB 1.208 33.184 31.823 0.255 0.000 1.050 63 V HN 0.209 nan 8.190 nan 0.000 0.475 64 N N 1.352 120.058 118.700 0.010 0.000 2.518 64 N HA 0.418 5.158 4.740 0.000 0.000 0.266 64 N C -0.604 174.840 175.510 -0.111 0.000 1.196 64 N CA -0.106 52.897 53.050 -0.078 0.000 0.947 64 N CB 1.485 39.865 38.487 -0.179 0.000 1.098 64 N HN 0.666 nan 8.380 nan 0.000 0.450 65 V N 1.505 121.357 119.914 -0.103 0.000 2.656 65 V HA 0.399 4.519 4.120 0.000 0.000 0.307 65 V C -0.144 175.871 176.094 -0.132 0.000 1.051 65 V CA -0.830 61.404 62.300 -0.111 0.000 0.893 65 V CB 2.164 33.978 31.823 -0.016 0.000 0.999 65 V HN 0.299 nan 8.190 nan 0.000 0.426 66 V N 3.248 123.067 119.914 -0.159 0.000 2.444 66 V HA 0.773 4.893 4.120 0.000 0.000 0.294 66 V C -0.174 175.866 176.094 -0.090 0.000 1.022 66 V CA -0.075 62.149 62.300 -0.126 0.000 0.850 66 V CB 1.671 33.404 31.823 -0.150 0.000 0.992 66 V HN 0.918 nan 8.190 nan 0.000 0.426 67 S N 2.101 117.767 115.700 -0.056 0.000 2.570 67 S HA 0.448 4.918 4.470 0.000 0.000 0.270 67 S C 0.493 175.077 174.600 -0.026 0.000 1.149 67 S CA -0.347 57.831 58.200 -0.037 0.000 0.837 67 S CB 2.137 65.328 63.200 -0.014 0.000 1.124 67 S HN 0.851 nan 8.310 nan 0.000 0.465 68 E N 1.746 121.934 120.200 -0.020 0.000 2.031 68 E HA -0.107 4.243 4.350 0.000 0.000 0.193 68 E C 1.332 177.931 176.600 -0.002 0.000 0.994 68 E CA 2.035 58.426 56.400 -0.014 0.000 0.800 68 E CB -0.071 29.624 29.700 -0.008 0.000 0.752 68 E HN 0.616 nan 8.360 nan 0.000 0.447 69 E N -0.275 119.930 120.200 0.008 0.000 2.204 69 E HA -0.117 4.233 4.350 0.000 0.000 0.194 69 E C 2.013 178.620 176.600 0.012 0.000 0.989 69 E CA 1.238 57.647 56.400 0.014 0.000 0.824 69 E CB -0.154 29.558 29.700 0.021 0.000 0.756 69 E HN 0.580 nan 8.360 nan 0.000 0.477 70 I N -4.026 116.549 120.570 0.009 0.000 4.070 70 I HA 0.419 4.589 4.170 0.000 0.000 0.328 70 I C 1.304 177.420 176.117 -0.002 0.000 1.298 70 I CA 0.432 61.736 61.300 0.008 0.000 1.173 70 I CB 0.496 38.505 38.000 0.015 0.000 1.051 70 I HN 0.045 nan 8.210 nan 0.000 0.409 71 G N 1.885 110.679 108.800 -0.010 0.000 2.650 71 G HA2 -0.201 3.759 3.960 0.000 0.000 0.264 71 G HA3 -0.201 3.759 3.960 0.000 0.000 0.264 71 G C -0.090 174.791 174.900 -0.031 0.000 1.263 71 G CA -0.016 45.073 45.100 -0.018 0.000 0.960 71 G HN 0.492 nan 8.290 nan 0.000 0.548 72 R N -0.192 120.289 120.500 -0.033 0.000 2.502 72 R HA 0.603 4.943 4.340 0.000 0.000 0.298 72 R C -0.827 175.446 176.300 -0.045 0.000 1.018 72 R CA -0.649 55.420 56.100 -0.052 0.000 0.899 72 R CB 1.696 31.965 30.300 -0.053 0.000 1.181 72 R HN 0.433 nan 8.270 nan 0.000 0.444 73 I N 2.256 122.795 120.570 -0.051 0.000 2.307 73 I HA 0.142 4.312 4.170 0.000 0.000 0.289 73 I C -0.359 175.729 176.117 -0.049 0.000 1.021 73 I CA -0.576 60.704 61.300 -0.034 0.000 1.224 73 I CB 1.316 39.309 38.000 -0.012 0.000 1.376 73 I HN 0.451 nan 8.210 nan 0.000 0.470 74 D N 6.479 126.855 120.400 -0.040 0.000 2.359 74 D HA 0.181 4.822 4.640 0.000 0.000 0.230 74 D C 0.220 176.507 176.300 -0.021 0.000 1.118 74 D CA -0.088 53.886 54.000 -0.043 0.000 0.844 74 D CB 1.105 41.882 40.800 -0.038 0.000 1.059 74 D HN 0.477 nan 8.370 nan 0.000 0.493 75 Q N 2.365 122.156 119.800 -0.015 0.000 2.198 75 Q HA 0.247 4.587 4.340 0.000 0.000 0.209 75 Q C 1.050 177.054 176.000 0.007 0.000 0.848 75 Q CA 0.011 55.817 55.803 0.005 0.000 0.974 75 Q CB 1.001 29.753 28.738 0.023 0.000 1.115 75 Q HN 0.757 nan 8.270 nan 0.000 0.494 76 G N 1.918 110.715 108.800 -0.006 0.000 2.168 76 G HA2 -0.303 3.657 3.960 0.000 0.000 0.257 76 G HA3 -0.303 3.657 3.960 0.000 0.000 0.257 76 G C 0.220 175.122 174.900 0.005 0.000 0.997 76 G CA 0.686 45.784 45.100 -0.003 0.000 0.708 76 G HN 0.356 nan 8.290 nan 0.000 0.520 77 S N -0.110 115.597 115.700 0.011 0.000 2.614 77 S HA 0.432 4.902 4.470 0.000 0.000 0.265 77 S C 1.443 176.041 174.600 -0.003 0.000 1.303 77 S CA 0.444 58.670 58.200 0.044 0.000 1.000 77 S CB 0.638 63.897 63.200 0.098 0.000 0.935 77 S HN 0.438 nan 8.310 nan 0.000 0.551 78 D N 0.853 121.245 120.400 -0.013 0.000 2.339 78 D HA 0.058 4.698 4.640 0.000 0.000 0.217 78 D C -0.467 175.552 176.300 -0.468 0.000 1.050 78 D CA 0.312 54.168 54.000 -0.240 0.000 0.856 78 D CB -0.282 40.323 40.800 -0.325 0.000 0.922 78 D HN 0.468 nan 8.370 nan 0.000 0.518 79 Y N -0.206 120.060 120.300 -0.057 0.000 2.462 79 Y HA 0.498 5.048 4.550 0.000 0.000 0.346 79 Y C 0.108 175.970 175.900 -0.063 0.000 0.976 79 Y CA -0.838 57.261 58.100 -0.003 0.000 1.044 79 Y CB 2.609 41.146 38.460 0.129 0.000 1.230 79 Y HN -0.336 nan 8.280 nan 0.000 0.455 80 T N 2.612 117.193 114.554 0.044 0.000 2.881 80 T HA 0.562 4.912 4.350 0.000 0.000 0.290 80 T C -1.255 173.381 174.700 -0.108 0.000 1.000 80 T CA -0.668 61.303 62.100 -0.216 0.000 0.978 80 T CB 1.360 69.743 68.868 -0.809 0.000 0.997 80 T HN 0.287 nan 8.240 nan 0.000 0.443 81 V N 3.525 123.313 119.914 -0.210 0.000 2.448 81 V HA 0.471 4.591 4.120 0.000 0.000 0.295 81 V C -0.211 175.712 176.094 -0.285 0.000 1.025 81 V CA -0.770 61.350 62.300 -0.300 0.000 0.859 81 V CB 1.856 33.293 31.823 -0.643 0.000 0.988 81 V HN 0.719 nan 8.190 nan 0.000 0.431 82 V N 5.839 125.653 119.914 -0.167 0.000 2.370 82 V HA 0.538 4.658 4.120 0.000 0.000 0.279 82 V C -0.158 175.811 176.094 -0.207 0.000 1.029 82 V CA -0.382 61.842 62.300 -0.127 0.000 0.870 82 V CB 1.651 33.490 31.823 0.026 0.000 0.984 82 V HN 0.618 nan 8.190 nan 0.000 0.451 83 V N 4.422 124.221 119.914 -0.192 0.000 2.709 83 V HA 0.627 4.747 4.120 0.000 0.000 0.308 83 V C -1.449 174.598 176.094 -0.078 0.000 1.062 83 V CA -0.414 61.783 62.300 -0.171 0.000 0.901 83 V CB 2.265 33.987 31.823 -0.168 0.000 1.003 83 V HN 0.911 nan 8.190 nan 0.000 0.425 84 D N 6.864 127.220 120.400 -0.073 0.000 2.461 84 D HA 0.524 5.164 4.640 0.000 0.000 0.240 84 D C -2.099 174.206 176.300 0.007 0.000 1.094 84 D CA -2.013 51.968 54.000 -0.031 0.000 0.868 84 D CB 2.566 43.338 40.800 -0.047 0.000 1.062 84 D HN 0.309 nan 8.370 nan 0.000 0.530 85 P HA 0.002 nan 4.420 nan 0.000 0.225 85 P C 0.006 177.389 177.300 0.139 0.000 1.148 85 P CA 0.428 63.606 63.100 0.130 0.000 0.779 85 P CB 0.293 32.071 31.700 0.130 0.000 0.780 86 L N -0.530 120.734 121.223 0.068 0.000 2.422 86 L HA 0.343 4.684 4.340 0.000 0.000 0.263 86 L C -1.294 175.609 176.870 0.055 0.000 1.372 86 L CA -0.781 54.092 54.840 0.054 0.000 0.857 86 L CB 0.516 42.545 42.059 -0.049 0.000 1.024 86 L HN -0.344 nan 8.230 nan 0.000 0.507 87 D N 2.531 122.960 120.400 0.048 0.000 2.390 87 D HA 0.547 5.187 4.640 0.000 0.000 0.249 87 D C 1.143 177.523 176.300 0.132 0.000 1.144 87 D CA 1.600 55.630 54.000 0.050 0.000 0.880 87 D CB 1.127 41.917 40.800 -0.017 0.000 1.182 87 D HN 0.830 nan 8.370 nan 0.000 0.451 88 G N 2.678 111.585 108.800 0.178 0.000 2.203 88 G HA2 -0.266 3.694 3.960 0.000 0.000 0.231 88 G HA3 -0.266 3.694 3.960 0.000 0.000 0.231 88 G C 1.058 176.144 174.900 0.310 0.000 1.058 88 G CA 0.724 45.999 45.100 0.292 0.000 0.781 88 G HN 0.668 nan 8.290 nan 0.000 0.496 89 S N -1.024 114.811 115.700 0.225 0.000 2.368 89 S HA -0.216 4.255 4.470 0.000 0.000 0.225 89 S C 1.940 176.683 174.600 0.238 0.000 1.030 89 S CA 1.807 60.121 58.200 0.190 0.000 0.999 89 S CB -0.445 62.831 63.200 0.127 0.000 0.844 89 S HN 1.147 nan 8.310 nan 0.000 0.459 90 Y N 3.544 123.941 120.300 0.162 0.000 2.128 90 Y HA -0.175 4.375 4.550 0.000 0.000 0.284 90 Y C 2.173 178.175 175.900 0.172 0.000 1.154 90 Y CA 1.996 60.181 58.100 0.141 0.000 1.149 90 Y CB -0.699 37.831 38.460 0.117 0.000 0.976 90 Y HN 0.194 nan 8.280 nan 0.000 0.505 91 N N 0.083 118.987 118.700 0.339 0.000 2.069 91 N HA -0.241 4.499 4.740 0.000 0.000 0.191 91 N C 1.779 177.434 175.510 0.242 0.000 1.031 91 N CA 1.762 55.004 53.050 0.319 0.000 0.852 91 N CB -1.143 37.639 38.487 0.492 0.000 1.018 91 N HN 0.489 nan 8.380 nan 0.000 0.423 92 F N 2.306 122.312 119.950 0.092 0.000 2.069 92 F HA -0.158 4.369 4.527 0.000 0.000 0.298 92 F C 2.182 177.930 175.800 -0.087 0.000 1.113 92 F CA 1.421 59.382 58.000 -0.065 0.000 1.214 92 F CB -0.380 38.413 39.000 -0.346 0.000 0.978 92 F HN 0.063 nan 8.300 nan 0.000 0.474 93 I N -1.638 118.962 120.570 0.050 0.000 2.493 93 I HA -0.211 3.959 4.170 0.000 0.000 0.254 93 I C 1.164 177.101 176.117 -0.300 0.000 1.160 93 I CA 1.616 62.844 61.300 -0.119 0.000 1.445 93 I CB -0.733 37.240 38.000 -0.044 0.000 1.086 93 I HN 0.170 nan 8.210 nan 0.000 0.433 94 N N 1.540 120.031 118.700 -0.348 0.000 2.268 94 N HA 0.117 4.857 4.740 0.000 0.000 0.204 94 N C 1.191 176.518 175.510 -0.305 0.000 1.124 94 N CA 0.835 53.676 53.050 -0.349 0.000 0.838 94 N CB 0.854 39.065 38.487 -0.460 0.000 0.994 94 N HN 0.652 nan 8.380 nan 0.000 0.489 95 G N 1.494 110.010 108.800 -0.474 0.000 2.179 95 G HA2 -0.277 3.683 3.960 0.000 0.000 0.257 95 G HA3 -0.277 3.683 3.960 0.000 0.000 0.257 95 G C 0.069 174.911 174.900 -0.096 0.000 1.010 95 G CA -0.100 44.564 45.100 -0.727 0.000 0.736 95 G HN 0.360 nan 8.290 nan 0.000 0.513 96 I N 1.963 122.651 120.570 0.197 0.000 2.312 96 I HA 0.212 4.382 4.170 0.000 0.000 0.291 96 I C -1.308 175.186 176.117 0.629 0.000 1.031 96 I CA -2.260 59.250 61.300 0.349 0.000 1.293 96 I CB 1.422 39.593 38.000 0.286 0.000 1.403 96 I HN -0.099 nan 8.210 nan 0.000 0.484 97 P HA -0.011 nan 4.420 nan 0.000 0.246 97 P C -0.572 176.911 177.300 0.305 0.000 1.675 97 P CA 0.400 63.759 63.100 0.431 0.000 0.908 97 P CB -0.581 31.293 31.700 0.290 0.000 1.890 98 F N 3.626 123.725 119.950 0.248 0.000 3.034 98 F HA 0.453 4.980 4.527 0.000 0.000 0.371 98 F C -1.204 174.732 175.800 0.227 0.000 1.233 98 F CA -0.951 57.096 58.000 0.078 0.000 1.134 98 F CB 0.801 39.853 39.000 0.087 0.000 1.495 98 F HN -0.043 nan 8.300 nan 0.000 0.563 99 F N 2.378 122.178 119.950 -0.249 0.000 2.773 99 F HA 0.950 5.477 4.527 0.000 0.000 0.314 99 F C -1.304 174.329 175.800 -0.279 0.000 1.160 99 F CA -1.066 56.847 58.000 -0.146 0.000 0.920 99 F CB 0.902 39.982 39.000 0.133 0.000 1.323 99 F HN 0.486 nan 8.300 nan 0.000 0.457 100 A N 0.498 123.290 122.820 -0.048 0.000 2.586 100 A HA 0.702 5.023 4.320 0.000 0.000 0.291 100 A C -2.199 175.309 177.584 -0.126 0.000 1.062 100 A CA -0.808 51.099 52.037 -0.217 0.000 0.666 100 A CB 1.236 20.061 19.000 -0.291 0.000 1.281 100 A HN 1.093 nan 8.150 nan 0.000 0.421 101 V N 2.005 121.822 119.914 -0.162 0.000 2.439 101 V HA 0.639 4.759 4.120 0.000 0.000 0.282 101 V C 0.333 176.342 176.094 -0.142 0.000 1.039 101 V CA 0.264 62.515 62.300 -0.081 0.000 0.913 101 V CB 1.279 33.123 31.823 0.035 0.000 0.983 101 V HN 1.213 nan 8.190 nan 0.000 0.460 102 S N 4.189 119.762 115.700 -0.211 0.000 2.561 102 S HA 0.849 5.319 4.470 0.000 0.000 0.303 102 S C -1.145 173.203 174.600 -0.419 0.000 1.110 102 S CA -0.663 57.345 58.200 -0.321 0.000 1.034 102 S CB 1.796 64.872 63.200 -0.206 0.000 1.010 102 S HN 0.402 nan 8.310 nan 0.000 0.482 103 V N 1.830 121.352 119.914 -0.653 0.000 2.686 103 V HA 0.871 4.991 4.120 0.000 0.000 0.306 103 V C -0.296 175.538 176.094 -0.432 0.000 1.065 103 V CA -0.538 61.415 62.300 -0.578 0.000 0.894 103 V CB 1.801 33.163 31.823 -0.769 0.000 1.004 103 V HN 1.272 nan 8.190 nan 0.000 0.424 104 A N 5.986 128.635 122.820 -0.286 0.000 2.330 104 A HA 0.902 5.222 4.320 0.000 0.000 0.313 104 A C -0.889 176.580 177.584 -0.192 0.000 1.124 104 A CA -0.505 51.392 52.037 -0.233 0.000 0.774 104 A CB 0.917 19.854 19.000 -0.104 0.000 1.198 104 A HN 0.726 nan 8.150 nan 0.000 0.465 105 I N 2.054 122.449 120.570 -0.292 0.000 2.378 105 I HA 0.445 4.615 4.170 0.000 0.000 0.291 105 I C -1.185 174.812 176.117 -0.199 0.000 0.992 105 I CA -0.228 60.911 61.300 -0.269 0.000 1.154 105 I CB 1.373 39.024 38.000 -0.582 0.000 1.315 105 I HN 0.562 nan 8.210 nan 0.000 0.448 106 F N 3.843 123.794 119.950 0.001 0.000 2.495 106 F HA 0.346 4.873 4.527 0.000 0.000 0.327 106 F C 0.394 176.288 175.800 0.157 0.000 1.103 106 F CA -0.712 57.364 58.000 0.127 0.000 0.949 106 F CB 1.464 40.611 39.000 0.244 0.000 1.142 106 F HN 0.452 nan 8.300 nan 0.000 0.457 107 H N 4.959 124.149 119.070 0.201 0.000 2.623 107 H HA 0.283 4.839 4.556 0.000 0.000 0.299 107 H C 0.221 175.541 175.328 -0.013 0.000 1.052 107 H CA -0.017 55.961 56.048 -0.116 0.000 1.231 107 H CB 0.504 30.224 29.762 -0.070 0.000 1.389 107 H HN 0.777 nan 8.280 nan 0.000 0.469 108 E N 2.725 122.839 120.200 -0.142 0.000 3.229 108 E HA -0.278 4.072 4.350 0.000 0.000 0.354 108 E C 0.558 177.313 176.600 0.259 0.000 1.487 108 E CA 0.975 57.402 56.400 0.044 0.000 1.617 108 E CB -0.620 29.130 29.700 0.083 0.000 1.768 108 E HN 0.603 nan 8.360 nan 0.000 0.497 109 K N 1.977 122.505 120.400 0.213 0.000 2.404 109 K HA 0.118 4.438 4.320 0.000 0.000 0.194 109 K C -0.223 176.561 176.600 0.307 0.000 1.023 109 K CA 0.310 56.705 56.287 0.180 0.000 1.094 109 K CB 0.087 32.598 32.500 0.019 0.000 0.841 109 K HN 0.247 nan 8.250 nan 0.000 0.523 110 D N 1.964 122.559 120.400 0.325 0.000 2.256 110 D HA 0.234 4.874 4.640 0.000 0.000 0.240 110 D C -2.602 173.768 176.300 0.117 0.000 1.062 110 D CA -1.871 52.258 54.000 0.214 0.000 0.832 110 D CB 1.825 42.695 40.800 0.117 0.000 1.135 110 D HN -0.162 nan 8.370 nan 0.000 0.484 111 P HA 0.108 nan 4.420 nan 0.000 0.276 111 P C 0.505 177.697 177.300 -0.180 0.000 1.235 111 P CA -0.261 62.521 63.100 -0.528 0.000 0.772 111 P CB 0.623 31.962 31.700 -0.600 0.000 0.871 112 I N 0.266 120.771 120.570 -0.108 0.000 4.403 112 I HA 0.456 4.626 4.170 0.000 0.000 0.331 112 I C -0.325 175.880 176.117 0.146 0.000 1.327 112 I CA -0.269 61.065 61.300 0.056 0.000 1.175 112 I CB -0.095 38.007 38.000 0.170 0.000 1.165 112 I HN 0.139 nan 8.210 nan 0.000 0.413 113 Y N 1.045 121.266 120.300 -0.132 0.000 2.573 113 Y HA 0.755 5.305 4.550 0.000 0.000 0.328 113 Y C -1.877 173.958 175.900 -0.108 0.000 1.170 113 Y CA -1.057 57.005 58.100 -0.064 0.000 1.078 113 Y CB 1.200 39.645 38.460 -0.026 0.000 1.341 113 Y HN 0.188 nan 8.280 nan 0.000 0.459 114 A N 4.445 126.859 122.820 -0.677 0.000 2.574 114 A HA 0.833 5.153 4.320 0.000 0.000 0.297 114 A C -2.179 175.050 177.584 -0.592 0.000 1.062 114 A CA -0.370 51.341 52.037 -0.544 0.000 0.686 114 A CB 1.095 19.905 19.000 -0.317 0.000 1.285 114 A HN 1.231 nan 8.150 nan 0.000 0.403 115 F N -0.077 119.616 119.950 -0.427 0.000 2.601 115 F HA 0.893 5.420 4.527 0.000 0.000 0.309 115 F C -1.546 174.224 175.800 -0.050 0.000 1.089 115 F CA -1.289 56.586 58.000 -0.209 0.000 0.940 115 F CB 1.245 40.178 39.000 -0.111 0.000 1.273 115 F HN 0.401 nan 8.300 nan 0.000 0.450 116 I N 3.805 124.514 120.570 0.232 0.000 2.478 116 I HA 0.252 4.423 4.170 0.000 0.000 0.287 116 I C -1.789 174.579 176.117 0.419 0.000 1.042 116 I CA -0.897 60.476 61.300 0.121 0.000 1.067 116 I CB 2.082 40.038 38.000 -0.073 0.000 1.233 116 I HN 0.723 nan 8.210 nan 0.000 0.431 117 Y N 6.359 126.776 120.300 0.194 0.000 2.331 117 Y HA 0.352 4.903 4.550 0.000 0.000 0.338 117 Y C -0.205 175.665 175.900 -0.051 0.000 0.976 117 Y CA -0.952 57.225 58.100 0.129 0.000 1.137 117 Y CB 1.240 39.770 38.460 0.116 0.000 1.172 117 Y HN 0.531 nan 8.280 nan 0.000 0.478 118 E N 8.910 128.863 120.200 -0.412 0.000 2.103 118 E HA 0.296 4.646 4.350 0.000 0.000 0.254 118 E C -2.215 173.878 176.600 -0.846 0.000 0.940 118 E CA -2.296 53.774 56.400 -0.550 0.000 0.771 118 E CB 1.070 30.685 29.700 -0.142 0.000 1.153 118 E HN 0.499 nan 8.360 nan 0.000 0.428 119 P HA -0.206 nan 4.420 nan 0.000 0.216 119 P C 1.279 178.358 177.300 -0.369 0.000 1.153 119 P CA 0.725 63.358 63.100 -0.779 0.000 0.858 119 P CB 0.204 31.708 31.700 -0.327 0.000 0.789 120 I N -0.888 119.407 120.570 -0.459 0.000 2.248 120 I HA -0.148 4.023 4.170 0.000 0.000 0.248 120 I C 1.738 177.769 176.117 -0.143 0.000 1.107 120 I CA 2.022 63.156 61.300 -0.276 0.000 1.373 120 I CB -1.248 36.553 38.000 -0.332 0.000 1.055 120 I HN -0.032 nan 8.210 nan 0.000 0.418 121 V N -2.430 117.390 119.914 -0.155 0.000 3.214 121 V HA 0.316 4.436 4.120 0.000 0.000 0.330 121 V C 0.464 176.520 176.094 -0.065 0.000 1.403 121 V CA -0.472 61.783 62.300 -0.075 0.000 1.143 121 V CB -0.569 31.228 31.823 -0.043 0.000 1.098 121 V HN 0.403 nan 8.190 nan 0.000 0.463 122 E N 0.755 120.908 120.200 -0.078 0.000 2.210 122 E HA -0.233 4.117 4.350 0.000 0.000 0.201 122 E C -0.008 176.613 176.600 0.036 0.000 1.339 122 E CA 0.452 56.871 56.400 0.031 0.000 0.699 122 E CB -0.862 28.883 29.700 0.075 0.000 1.126 122 E HN 0.766 nan 8.360 nan 0.000 0.355 123 R N 0.750 121.229 120.500 -0.035 0.000 2.387 123 R HA 0.506 4.846 4.340 0.000 0.000 0.314 123 R C -0.629 175.702 176.300 0.052 0.000 0.958 123 R CA -0.995 55.050 56.100 -0.092 0.000 0.846 123 R CB 1.288 31.432 30.300 -0.259 0.000 1.147 123 R HN 0.035 nan 8.270 nan 0.000 0.447 124 L N 4.263 125.504 121.223 0.030 0.000 2.294 124 L HA 0.388 4.729 4.340 0.000 0.000 0.283 124 L C -1.518 175.394 176.870 0.070 0.000 1.015 124 L CA -0.458 54.486 54.840 0.174 0.000 0.831 124 L CB 0.580 42.709 42.059 0.117 0.000 1.217 124 L HN 0.474 nan 8.230 nan 0.000 0.420 125 Y N 3.172 123.574 120.300 0.170 0.000 2.323 125 Y HA 0.593 5.143 4.550 0.000 0.000 0.331 125 Y C 0.234 176.223 175.900 0.147 0.000 1.092 125 Y CA -0.376 57.805 58.100 0.134 0.000 1.150 125 Y CB 1.319 39.833 38.460 0.091 0.000 1.200 125 Y HN 0.534 nan 8.280 nan 0.000 0.472 126 E N 0.935 121.316 120.200 0.301 0.000 2.317 126 E HA 0.628 4.979 4.350 0.000 0.000 0.270 126 E C -0.862 175.851 176.600 0.187 0.000 0.885 126 E CA -1.009 55.518 56.400 0.211 0.000 0.760 126 E CB 2.438 32.330 29.700 0.319 0.000 1.227 126 E HN 0.810 nan 8.360 nan 0.000 0.434 127 G N 2.057 110.878 108.800 0.035 0.000 2.683 127 G HA2 0.609 4.570 3.960 0.000 0.000 0.299 127 G HA3 0.609 4.570 3.960 0.000 0.000 0.299 127 G C -0.795 174.169 174.900 0.106 0.000 1.432 127 G CA -0.424 44.709 45.100 0.054 0.000 0.978 127 G HN 0.391 nan 8.290 nan 0.000 0.513 128 I N 3.239 123.930 120.570 0.200 0.000 2.466 128 I HA 0.234 4.404 4.170 0.000 0.000 0.279 128 I C -2.465 173.735 176.117 0.139 0.000 1.033 128 I CA -2.160 59.283 61.300 0.238 0.000 1.123 128 I CB 2.739 40.935 38.000 0.326 0.000 1.237 128 I HN 0.175 nan 8.210 nan 0.000 0.460 129 P HA 0.011 nan 4.420 nan 0.000 0.261 129 P C 1.013 178.348 177.300 0.057 0.000 1.183 129 P CA 1.035 64.161 63.100 0.043 0.000 0.761 129 P CB 0.576 32.284 31.700 0.012 0.000 0.785 130 G N 2.846 111.673 108.800 0.045 0.000 2.217 130 G HA2 -0.252 3.709 3.960 0.000 0.000 0.246 130 G HA3 -0.252 3.709 3.960 0.000 0.000 0.246 130 G C 1.120 176.058 174.900 0.064 0.000 0.990 130 G CA 0.164 45.291 45.100 0.046 0.000 0.627 130 G HN 0.466 nan 8.290 nan 0.000 0.522 131 K N -0.089 120.369 120.400 0.096 0.000 2.309 131 K HA 0.550 4.871 4.320 0.000 0.000 0.210 131 K C 1.223 177.896 176.600 0.123 0.000 1.114 131 K CA 1.393 57.763 56.287 0.138 0.000 0.912 131 K CB 0.420 33.043 32.500 0.206 0.000 1.198 131 K HN 1.500 nan 8.250 nan 0.000 0.471 132 G N 0.170 109.031 108.800 0.103 0.000 2.359 132 G HA2 0.135 4.095 3.960 0.000 0.000 0.293 132 G HA3 0.135 4.095 3.960 0.000 0.000 0.293 132 G C -1.437 173.353 174.900 -0.183 0.000 1.300 132 G CA -0.708 44.330 45.100 -0.103 0.000 0.888 132 G HN -0.012 nan 8.290 nan 0.000 0.541 133 S N -0.872 114.573 115.700 -0.426 0.000 2.568 133 S HA 0.897 5.367 4.470 0.000 0.000 0.302 133 S C -1.438 172.796 174.600 -0.611 0.000 1.082 133 S CA -0.374 57.664 58.200 -0.269 0.000 1.009 133 S CB 1.335 64.482 63.200 -0.089 0.000 1.069 133 S HN 0.518 nan 8.310 nan 0.000 0.500 134 Y N 0.620 120.973 120.300 0.088 0.000 2.588 134 Y HA 0.675 5.225 4.550 0.000 0.000 0.343 134 Y C -0.878 175.049 175.900 0.044 0.000 1.065 134 Y CA -1.125 57.013 58.100 0.063 0.000 1.038 134 Y CB 1.342 39.840 38.460 0.064 0.000 1.297 134 Y HN 0.451 nan 8.280 nan 0.000 0.467 135 L N 3.234 124.533 121.223 0.126 0.000 2.372 135 L HA 0.561 4.901 4.340 0.000 0.000 0.273 135 L C -0.640 176.212 176.870 -0.030 0.000 0.989 135 L CA -0.733 54.065 54.840 -0.071 0.000 0.841 135 L CB 0.864 42.815 42.059 -0.180 0.000 1.225 135 L HN 0.736 nan 8.230 nan 0.000 0.414 136 N N 4.289 122.966 118.700 -0.038 0.000 2.727 136 N HA -0.207 4.533 4.740 0.000 0.000 0.249 136 N C 1.045 176.565 175.510 0.016 0.000 1.048 136 N CA 1.501 54.541 53.050 -0.016 0.000 0.714 136 N CB -1.221 37.242 38.487 -0.040 0.000 0.959 136 N HN 1.281 nan 8.380 nan 0.000 0.544 137 G N -1.758 107.072 108.800 0.050 0.000 2.234 137 G HA2 -0.328 3.632 3.960 0.000 0.000 0.260 137 G HA3 -0.328 3.632 3.960 0.000 0.000 0.260 137 G C -0.254 174.725 174.900 0.131 0.000 0.987 137 G CA 0.546 45.663 45.100 0.028 0.000 0.625 137 G HN 0.434 nan 8.290 nan 0.000 0.532 138 E N 0.859 121.160 120.200 0.167 0.000 2.227 138 E HA 0.380 4.730 4.350 0.000 0.000 0.282 138 E C 0.337 177.084 176.600 0.246 0.000 1.015 138 E CA -0.648 55.859 56.400 0.179 0.000 0.823 138 E CB 1.529 31.273 29.700 0.072 0.000 1.081 138 E HN 0.435 nan 8.360 nan 0.000 0.396 139 K N 3.341 123.873 120.400 0.221 0.000 2.448 139 K HA 0.159 4.479 4.320 0.000 0.000 0.278 139 K C 0.146 176.684 176.600 -0.103 0.000 1.009 139 K CA 0.005 56.224 56.287 -0.113 0.000 0.995 139 K CB 0.248 32.687 32.500 -0.103 0.000 0.917 139 K HN 0.517 nan 8.250 nan 0.000 0.481 140 I N 0.413 120.879 120.570 -0.173 0.000 2.892 140 I HA 0.592 4.762 4.170 0.000 0.000 0.306 140 I C -1.244 174.822 176.117 -0.084 0.000 1.078 140 I CA -1.095 60.159 61.300 -0.078 0.000 1.032 140 I CB 2.158 40.148 38.000 -0.016 0.000 1.229 140 I HN 0.592 nan 8.210 nan 0.000 0.435 141 K N 2.776 123.152 120.400 -0.041 0.000 2.536 141 K HA 0.640 4.960 4.320 0.000 0.000 0.269 141 K C -0.744 175.851 176.600 -0.009 0.000 0.965 141 K CA -1.022 55.246 56.287 -0.032 0.000 0.860 141 K CB 2.065 34.545 32.500 -0.034 0.000 1.423 141 K HN 0.640 nan 8.250 nan 0.000 0.438 142 V N -0.701 119.211 119.914 -0.003 0.000 3.032 142 V HA 0.166 4.286 4.120 0.000 0.000 0.307 142 V C 0.392 176.489 176.094 0.004 0.000 1.097 142 V CA -0.454 61.850 62.300 0.008 0.000 1.191 142 V CB 0.003 31.831 31.823 0.009 0.000 0.964 142 V HN 0.940 nan 8.190 nan 0.000 0.494 143 R N 1.884 122.389 120.500 0.008 0.000 2.577 143 R HA 0.428 4.768 4.340 0.000 0.000 0.269 143 R C -0.269 176.033 176.300 0.003 0.000 1.084 143 R CA -0.713 55.389 56.100 0.004 0.000 1.163 143 R CB 0.506 30.810 30.300 0.006 0.000 1.100 143 R HN 0.748 nan 8.270 nan 0.000 0.547 144 E N 1.240 121.441 120.200 0.001 0.000 2.398 144 E HA -0.009 4.341 4.350 0.000 0.000 0.263 144 E C -0.125 176.476 176.600 0.001 0.000 1.046 144 E CA -0.531 55.869 56.400 -0.000 0.000 0.908 144 E CB 0.498 30.197 29.700 -0.001 0.000 0.963 144 E HN 0.416 nan 8.360 nan 0.000 0.431 145 L N 2.120 123.343 121.223 -0.000 0.000 2.640 145 L HA -0.023 4.317 4.340 0.000 0.000 0.280 145 L C -0.161 176.708 176.870 -0.002 0.000 1.229 145 L CA 0.319 55.159 54.840 -0.001 0.000 0.919 145 L CB -0.106 41.951 42.059 -0.003 0.000 1.168 145 L HN 0.524 nan 8.230 nan 0.000 0.496 146 A N 4.573 127.392 122.820 -0.001 0.000 2.388 146 A HA 0.179 4.499 4.320 0.000 0.000 0.257 146 A C 1.183 178.764 177.584 -0.005 0.000 1.095 146 A CA 0.186 52.221 52.037 -0.002 0.000 0.791 146 A CB 0.046 19.045 19.000 -0.001 0.000 1.029 146 A HN 0.956 nan 8.150 nan 0.000 0.489 147 E N 1.393 121.589 120.200 -0.005 0.000 2.097 147 E HA -0.184 4.166 4.350 0.000 0.000 0.196 147 E C -0.090 176.504 176.600 -0.010 0.000 1.000 147 E CA 1.342 57.738 56.400 -0.007 0.000 0.804 147 E CB -0.038 29.658 29.700 -0.006 0.000 0.740 147 E HN 0.627 nan 8.360 nan 0.000 0.454 148 K N 2.102 122.496 120.400 -0.009 0.000 2.478 148 K HA 0.308 4.628 4.320 0.000 0.000 0.236 148 K C -2.482 174.110 176.600 -0.012 0.000 1.021 148 K CA -1.952 54.328 56.287 -0.012 0.000 1.010 148 K CB 1.784 34.278 32.500 -0.011 0.000 1.331 148 K HN 0.115 nan 8.250 nan 0.000 0.470 149 P HA -0.007 nan 4.420 nan 0.000 0.269 149 P C -0.650 176.641 177.300 -0.016 0.000 1.209 149 P CA -0.141 62.950 63.100 -0.015 0.000 0.776 149 P CB 1.001 32.689 31.700 -0.021 0.000 0.876 150 S N 1.930 117.627 115.700 -0.005 0.000 2.502 150 S HA 0.707 5.177 4.470 0.000 0.000 0.304 150 S C 0.195 174.802 174.600 0.011 0.000 1.097 150 S CA -0.605 57.595 58.200 0.001 0.000 1.045 150 S CB 0.620 63.828 63.200 0.015 0.000 1.019 150 S HN 0.501 nan 8.310 nan 0.000 0.481 151 I N -0.584 119.990 120.570 0.006 0.000 2.969 151 I HA 0.772 4.942 4.170 0.000 0.000 0.307 151 I C -0.450 175.702 176.117 0.058 0.000 1.149 151 I CA -0.781 60.535 61.300 0.028 0.000 1.008 151 I CB 2.162 40.157 38.000 -0.007 0.000 1.232 151 I HN 0.515 nan 8.210 nan 0.000 0.435 152 S N 3.273 119.033 115.700 0.101 0.000 2.525 152 S HA 0.672 5.142 4.470 0.000 0.000 0.278 152 S C -1.122 173.617 174.600 0.231 0.000 1.234 152 S CA -0.276 57.996 58.200 0.121 0.000 1.058 152 S CB 0.621 63.919 63.200 0.164 0.000 0.983 152 S HN 0.520 nan 8.310 nan 0.000 0.495 153 F N 5.457 125.357 119.950 -0.083 0.000 2.585 153 F HA 0.542 5.070 4.527 0.000 0.000 0.319 153 F C -2.127 173.559 175.800 -0.190 0.000 1.165 153 F CA -1.292 56.676 58.000 -0.054 0.000 0.949 153 F CB 0.995 39.957 39.000 -0.063 0.000 1.218 153 F HN 0.637 nan 8.300 nan 0.000 0.453 154 Y N 3.832 123.986 120.300 -0.243 0.000 2.350 154 Y HA 0.610 5.160 4.550 0.000 0.000 0.338 154 Y C 0.295 175.894 175.900 -0.502 0.000 0.961 154 Y CA -0.580 57.318 58.100 -0.337 0.000 1.100 154 Y CB 2.277 40.667 38.460 -0.117 0.000 1.179 154 Y HN 0.675 nan 8.280 nan 0.000 0.454 155 T N 1.795 116.083 114.554 -0.442 0.000 2.853 155 T HA 0.327 4.677 4.350 0.000 0.000 0.311 155 T C -0.095 174.477 174.700 -0.213 0.000 1.307 155 T CA -0.791 61.094 62.100 -0.359 0.000 1.019 155 T CB 1.355 69.853 68.868 -0.615 0.000 1.264 155 T HN 0.519 nan 8.240 nan 0.000 0.497 156 K N 0.902 121.230 120.400 -0.121 0.000 2.358 156 K HA 0.365 4.686 4.320 0.000 0.000 0.197 156 K C 1.220 177.779 176.600 -0.069 0.000 1.025 156 K CA 0.831 57.065 56.287 -0.089 0.000 1.104 156 K CB 1.084 33.550 32.500 -0.056 0.000 0.855 156 K HN 0.883 nan 8.250 nan 0.000 0.531 157 G N 0.599 109.359 108.800 -0.066 0.000 3.465 157 G HA2 -0.123 3.837 3.960 0.000 0.000 0.219 157 G HA3 -0.123 3.837 3.960 0.000 0.000 0.219 157 G C -0.104 174.808 174.900 0.020 0.000 0.984 157 G CA -0.592 44.494 45.100 -0.025 0.000 0.864 157 G HN 0.109 nan 8.290 nan 0.000 0.485 158 K N 0.315 120.734 120.400 0.031 0.000 2.180 158 K HA 0.473 4.793 4.320 0.000 0.000 0.251 158 K C 1.272 177.982 176.600 0.182 0.000 1.014 158 K CA 0.505 56.840 56.287 0.080 0.000 0.913 158 K CB 0.801 33.343 32.500 0.069 0.000 1.008 158 K HN 1.123 nan 8.250 nan 0.000 0.490 159 G N 0.689 109.593 108.800 0.174 0.000 2.137 159 G HA2 -0.247 3.713 3.960 0.000 0.000 0.237 159 G HA3 -0.247 3.713 3.960 0.000 0.000 0.237 159 G C 0.790 175.787 174.900 0.161 0.000 1.002 159 G CA 0.479 45.708 45.100 0.216 0.000 0.702 159 G HN 0.614 nan 8.290 nan 0.000 0.515 160 T N 0.161 114.786 114.554 0.119 0.000 2.759 160 T HA -0.085 4.265 4.350 0.000 0.000 0.269 160 T C 2.288 176.995 174.700 0.011 0.000 1.042 160 T CA 1.649 63.794 62.100 0.075 0.000 1.140 160 T CB -0.177 68.723 68.868 0.053 0.000 0.864 160 T HN 0.570 nan 8.240 nan 0.000 0.455 161 K N 0.438 120.839 120.400 0.001 0.000 2.360 161 K HA 0.071 4.391 4.320 0.000 0.000 0.201 161 K C 1.963 178.524 176.600 -0.065 0.000 1.046 161 K CA 0.679 56.951 56.287 -0.024 0.000 0.945 161 K CB -0.236 32.256 32.500 -0.014 0.000 0.750 161 K HN 0.408 nan 8.250 nan 0.000 0.464 162 I N 0.751 121.252 120.570 -0.115 0.000 2.353 162 I HA -0.248 3.922 4.170 0.000 0.000 0.248 162 I C 2.034 178.017 176.117 -0.224 0.000 1.119 162 I CA 1.005 62.176 61.300 -0.215 0.000 1.417 162 I CB -0.223 37.519 38.000 -0.430 0.000 1.078 162 I HN 0.101 nan 8.210 nan 0.000 0.421 163 I N 1.003 121.456 120.570 -0.195 0.000 2.194 163 I HA -0.350 3.820 4.170 0.000 0.000 0.246 163 I C 2.043 178.106 176.117 -0.090 0.000 1.093 163 I CA 1.852 63.069 61.300 -0.138 0.000 1.355 163 I CB -0.476 37.487 38.000 -0.061 0.000 1.046 163 I HN 0.256 nan 8.210 nan 0.000 0.413 164 D N 0.530 120.890 120.400 -0.067 0.000 2.371 164 D HA -0.111 4.529 4.640 0.000 0.000 0.221 164 D C 1.820 178.089 176.300 -0.052 0.000 0.986 164 D CA 0.741 54.712 54.000 -0.048 0.000 0.899 164 D CB 0.200 40.979 40.800 -0.034 0.000 0.902 164 D HN 0.064 nan 8.370 nan 0.000 0.530 165 K N -0.107 120.250 120.400 -0.071 0.000 2.379 165 K HA 0.118 4.439 4.320 0.000 0.000 0.194 165 K C 0.550 177.111 176.600 -0.066 0.000 1.031 165 K CA 0.151 56.399 56.287 -0.065 0.000 1.037 165 K CB 0.602 33.057 32.500 -0.075 0.000 0.824 165 K HN 0.216 nan 8.250 nan 0.000 0.516 166 V N -1.891 117.977 119.914 -0.077 0.000 3.074 166 V HA 0.461 4.581 4.120 0.000 0.000 0.314 166 V C 0.978 177.042 176.094 -0.050 0.000 1.117 166 V CA -1.012 61.247 62.300 -0.067 0.000 1.014 166 V CB 2.354 34.122 31.823 -0.092 0.000 1.057 166 V HN -0.229 nan 8.190 nan 0.000 0.438 167 K N 1.217 121.595 120.400 -0.036 0.000 2.137 167 K HA 0.251 4.571 4.320 0.000 0.000 0.202 167 K C 0.784 177.370 176.600 -0.024 0.000 1.052 167 K CA 1.453 57.724 56.287 -0.025 0.000 0.961 167 K CB 0.090 32.580 32.500 -0.017 0.000 0.741 167 K HN 0.916 nan 8.250 nan 0.000 0.452 168 R N -1.578 118.906 120.500 -0.026 0.000 2.692 168 R HA 0.381 4.721 4.340 0.000 0.000 0.269 168 R C -1.408 174.879 176.300 -0.021 0.000 1.030 168 R CA -0.637 55.451 56.100 -0.020 0.000 0.882 168 R CB 1.068 31.362 30.300 -0.009 0.000 1.250 168 R HN 0.031 nan 8.270 nan 0.000 0.465 169 T N -0.561 113.986 114.554 -0.010 0.000 2.916 169 T HA 0.716 5.066 4.350 0.000 0.000 0.292 169 T C -0.524 174.173 174.700 -0.004 0.000 1.055 169 T CA -1.129 60.976 62.100 0.007 0.000 1.009 169 T CB 1.987 70.890 68.868 0.058 0.000 1.118 169 T HN 0.478 nan 8.240 nan 0.000 0.497 170 R N 0.718 121.209 120.500 -0.015 0.000 2.725 170 R HA 0.694 5.034 4.340 0.000 0.000 0.277 170 R C -1.192 175.014 176.300 -0.156 0.000 0.987 170 R CA -0.792 55.262 56.100 -0.077 0.000 0.901 170 R CB 2.189 32.447 30.300 -0.070 0.000 1.207 170 R HN 0.884 nan 8.270 nan 0.000 0.463 171 T N 2.806 117.211 114.554 -0.248 0.000 3.103 171 T HA 0.283 4.633 4.350 0.000 0.000 0.352 171 T C 1.125 175.646 174.700 -0.298 0.000 1.048 171 T CA -0.393 61.434 62.100 -0.454 0.000 1.175 171 T CB 0.441 68.986 68.868 -0.539 0.000 1.029 171 T HN 0.339 nan 8.240 nan 0.000 0.498 172 L N 1.074 122.135 121.223 -0.270 0.000 2.446 172 L HA 0.339 4.679 4.340 0.000 0.000 0.219 172 L C 1.916 178.740 176.870 -0.078 0.000 1.116 172 L CA 0.361 54.955 54.840 -0.411 0.000 0.844 172 L CB -0.079 41.244 42.059 -1.227 0.000 0.970 172 L HN 0.873 nan 8.230 nan 0.000 0.457 173 G N 0.343 109.272 108.800 0.216 0.000 2.134 173 G HA2 -0.097 3.863 3.960 0.000 0.000 0.209 173 G HA3 -0.097 3.863 3.960 0.000 0.000 0.209 173 G C 0.169 175.309 174.900 0.399 0.000 0.993 173 G CA -0.112 45.194 45.100 0.344 0.000 0.669 173 G HN 0.517 nan 8.290 nan 0.000 0.519 174 A N -0.572 122.513 122.820 0.442 0.000 2.839 174 A HA 0.679 4.999 4.320 0.000 0.000 0.303 174 A C 0.811 178.498 177.584 0.172 0.000 1.181 174 A CA 0.458 52.658 52.037 0.271 0.000 0.808 174 A CB 0.161 19.273 19.000 0.186 0.000 1.391 174 A HN 1.138 nan 8.150 nan 0.000 0.433 175 I N 2.058 122.640 120.570 0.019 0.000 2.194 175 I HA -0.257 3.913 4.170 0.000 0.000 0.246 175 I C 2.372 178.455 176.117 -0.057 0.000 1.093 175 I CA 2.772 64.031 61.300 -0.067 0.000 1.355 175 I CB -0.105 37.765 38.000 -0.217 0.000 1.046 175 I HN 0.677 nan 8.210 nan 0.000 0.413 176 A N -0.154 122.615 122.820 -0.085 0.000 1.908 176 A HA -0.210 4.110 4.320 0.000 0.000 0.218 176 A C 2.243 179.722 177.584 -0.174 0.000 1.181 176 A CA 2.003 53.965 52.037 -0.125 0.000 0.627 176 A CB -1.129 17.788 19.000 -0.139 0.000 0.818 176 A HN 0.491 nan 8.150 nan 0.000 0.445 177 L N -0.016 121.080 121.223 -0.212 0.000 2.093 177 L HA -0.090 4.250 4.340 0.000 0.000 0.208 177 L C 2.111 178.827 176.870 -0.257 0.000 1.085 177 L CA 2.212 56.835 54.840 -0.362 0.000 0.755 177 L CB -0.646 41.001 42.059 -0.686 0.000 0.904 177 L HN 0.516 nan 8.230 nan 0.000 0.435 178 E N -0.786 119.383 120.200 -0.051 0.000 2.150 178 E HA -0.200 4.150 4.350 0.000 0.000 0.193 178 E C 2.246 178.874 176.600 0.046 0.000 0.985 178 E CA 1.209 57.618 56.400 0.016 0.000 0.814 178 E CB -0.177 29.596 29.700 0.122 0.000 0.752 178 E HN 0.484 nan 8.360 nan 0.000 0.466 179 L N 0.295 121.512 121.223 -0.010 0.000 2.093 179 L HA -0.137 4.203 4.340 0.000 0.000 0.208 179 L C 2.474 179.323 176.870 -0.035 0.000 1.085 179 L CA 0.844 55.676 54.840 -0.013 0.000 0.755 179 L CB -0.317 41.715 42.059 -0.045 0.000 0.904 179 L HN 0.154 nan 8.230 nan 0.000 0.435 180 A N -0.992 121.742 122.820 -0.143 0.000 1.969 180 A HA -0.215 4.105 4.320 0.000 0.000 0.218 180 A C 2.033 179.613 177.584 -0.006 0.000 1.169 180 A CA 1.198 53.052 52.037 -0.305 0.000 0.635 180 A CB -0.643 17.772 19.000 -0.975 0.000 0.810 180 A HN 0.320 nan 8.150 nan 0.000 0.445 181 Y N -0.668 119.570 120.300 -0.103 0.000 2.224 181 Y HA -0.133 4.417 4.550 0.000 0.000 0.289 181 Y C 2.214 178.148 175.900 0.056 0.000 1.146 181 Y CA 0.955 59.088 58.100 0.055 0.000 1.182 181 Y CB -0.774 37.755 38.460 0.115 0.000 0.983 181 Y HN 0.343 nan 8.280 nan 0.000 0.524 182 L N 0.233 121.572 121.223 0.192 0.000 2.046 182 L HA -0.120 4.220 4.340 0.000 0.000 0.208 182 L C 2.343 179.260 176.870 0.078 0.000 1.077 182 L CA 2.091 56.997 54.840 0.110 0.000 0.747 182 L CB -1.097 41.010 42.059 0.079 0.000 0.896 182 L HN 0.091 nan 8.230 nan 0.000 0.432 183 A N 0.479 123.343 122.820 0.073 0.000 1.978 183 A HA -0.220 4.100 4.320 0.000 0.000 0.220 183 A C 2.266 179.898 177.584 0.081 0.000 1.170 183 A CA 1.801 53.876 52.037 0.062 0.000 0.636 183 A CB -0.663 18.373 19.000 0.060 0.000 0.810 183 A HN 0.702 nan 8.150 nan 0.000 0.448 184 R N -1.617 118.956 120.500 0.121 0.000 2.359 184 R HA 0.381 4.721 4.340 0.000 0.000 0.231 184 R C 0.948 177.269 176.300 0.036 0.000 0.913 184 R CA 0.676 56.831 56.100 0.091 0.000 1.075 184 R CB -0.450 29.936 30.300 0.143 0.000 1.087 184 R HN 0.763 nan 8.270 nan 0.000 0.515 185 G N 0.065 108.888 108.800 0.038 0.000 2.132 185 G HA2 -0.305 3.655 3.960 0.000 0.000 0.228 185 G HA3 -0.305 3.655 3.960 0.000 0.000 0.228 185 G C 0.650 175.557 174.900 0.013 0.000 1.000 185 G CA 0.063 45.175 45.100 0.021 0.000 0.693 185 G HN 0.516 nan 8.290 nan 0.000 0.515 186 A N -0.971 121.860 122.820 0.017 0.000 2.238 186 A HA 0.751 5.071 4.320 0.000 0.000 0.210 186 A C 0.909 178.535 177.584 0.069 0.000 1.179 186 A CA 1.072 53.113 52.037 0.007 0.000 0.827 186 A CB 0.262 19.203 19.000 -0.098 0.000 0.856 186 A HN 0.828 nan 8.150 nan 0.000 0.488 187 L N -1.949 119.325 121.223 0.085 0.000 2.479 187 L HA 0.374 4.714 4.340 0.000 0.000 0.255 187 L C -0.379 176.525 176.870 0.057 0.000 1.026 187 L CA -0.786 54.103 54.840 0.083 0.000 0.842 187 L CB 1.804 43.937 42.059 0.122 0.000 1.444 187 L HN 0.020 nan 8.230 nan 0.000 0.409 188 D N 0.418 120.842 120.400 0.040 0.000 2.355 188 D HA 0.301 4.941 4.640 0.000 0.000 0.206 188 D C 0.155 176.472 176.300 0.028 0.000 1.010 188 D CA 0.631 54.647 54.000 0.026 0.000 0.875 188 D CB 1.539 42.346 40.800 0.011 0.000 0.966 188 D HN 0.504 nan 8.370 nan 0.000 0.512 189 A N 0.134 122.977 122.820 0.039 0.000 2.608 189 A HA 0.543 4.863 4.320 0.000 0.000 0.292 189 A C -1.604 176.023 177.584 0.072 0.000 1.066 189 A CA -0.527 51.536 52.037 0.044 0.000 0.676 189 A CB 1.700 20.714 19.000 0.023 0.000 1.277 189 A HN -0.107 nan 8.150 nan 0.000 0.413 190 V N 0.920 120.885 119.914 0.085 0.000 2.525 190 V HA 0.598 4.718 4.120 0.000 0.000 0.299 190 V C -0.842 175.336 176.094 0.140 0.000 1.034 190 V CA -0.489 61.887 62.300 0.127 0.000 0.863 190 V CB 1.585 33.474 31.823 0.109 0.000 0.999 190 V HN 0.804 nan 8.190 nan 0.000 0.423 191 V N 3.652 123.698 119.914 0.221 0.000 2.531 191 V HA 0.589 4.709 4.120 0.000 0.000 0.301 191 V C -0.941 175.339 176.094 0.311 0.000 1.034 191 V CA -0.438 62.013 62.300 0.252 0.000 0.865 191 V CB 2.037 34.045 31.823 0.309 0.000 0.995 191 V HN 0.889 nan 8.190 nan 0.000 0.424 192 D N 4.943 125.461 120.400 0.196 0.000 2.473 192 D HA 0.401 5.041 4.640 0.000 0.000 0.253 192 D C -0.049 176.314 176.300 0.104 0.000 1.233 192 D CA -0.296 53.794 54.000 0.150 0.000 0.908 192 D CB 1.777 42.596 40.800 0.032 0.000 1.170 192 D HN 0.619 nan 8.370 nan 0.000 0.558 193 I N 0.949 121.579 120.570 0.099 0.000 3.424 193 I HA 0.367 4.537 4.170 0.000 0.000 0.339 193 I C 0.765 176.908 176.117 0.044 0.000 1.549 193 I CA -0.627 60.718 61.300 0.077 0.000 1.049 193 I CB 0.435 38.501 38.000 0.111 0.000 1.439 193 I HN -0.051 nan 8.210 nan 0.000 0.500 194 R N 1.036 121.564 120.500 0.047 0.000 2.276 194 R HA 0.068 4.408 4.340 0.000 0.000 0.196 194 R C 0.453 176.798 176.300 0.075 0.000 0.961 194 R CA 0.240 56.367 56.100 0.044 0.000 1.024 194 R CB -0.254 30.082 30.300 0.061 0.000 0.940 194 R HN 0.520 nan 8.270 nan 0.000 0.480 195 N N -0.913 117.831 118.700 0.072 0.000 2.740 195 N HA -0.279 4.461 4.740 0.000 0.000 0.248 195 N C -0.220 175.359 175.510 0.116 0.000 1.062 195 N CA 0.609 53.697 53.050 0.064 0.000 0.704 195 N CB -1.134 37.381 38.487 0.046 0.000 0.968 195 N HN 0.444 nan 8.380 nan 0.000 0.547 196 Y N -0.535 119.745 120.300 -0.034 0.000 2.589 196 Y HA 0.445 4.995 4.550 0.000 0.000 0.271 196 Y C 0.693 176.564 175.900 -0.048 0.000 1.107 196 Y CA -0.020 58.057 58.100 -0.039 0.000 1.273 196 Y CB 0.311 38.746 38.460 -0.043 0.000 1.266 196 Y HN 0.126 nan 8.280 nan 0.000 0.504 197 L N 2.499 123.637 121.223 -0.142 0.000 2.467 197 L HA 0.217 4.557 4.340 0.000 0.000 0.270 197 L C -0.004 176.749 176.870 -0.195 0.000 1.205 197 L CA 0.244 54.952 54.840 -0.220 0.000 0.828 197 L CB 0.504 42.492 42.059 -0.118 0.000 1.101 197 L HN 0.075 nan 8.230 nan 0.000 0.479 198 R N 1.648 122.034 120.500 -0.191 0.000 2.832 198 R HA 0.310 4.651 4.340 0.000 0.000 0.271 198 R C -1.848 174.393 176.300 -0.098 0.000 0.996 198 R CA -1.653 54.364 56.100 -0.138 0.000 0.977 198 R CB 1.112 31.325 30.300 -0.146 0.000 1.168 198 R HN 0.249 nan 8.270 nan 0.000 0.482 199 P HA -0.214 nan 4.420 nan 0.000 0.216 199 P C 1.042 178.323 177.300 -0.032 0.000 1.150 199 P CA 1.672 64.740 63.100 -0.053 0.000 0.843 199 P CB 0.115 31.777 31.700 -0.064 0.000 0.787 200 T N -3.802 110.729 114.554 -0.039 0.000 2.833 200 T HA -0.149 4.201 4.350 0.000 0.000 0.269 200 T C 1.383 176.058 174.700 -0.041 0.000 1.054 200 T CA 1.318 63.407 62.100 -0.019 0.000 1.135 200 T CB -0.962 67.888 68.868 -0.031 0.000 0.869 200 T HN 0.081 nan 8.240 nan 0.000 0.466 201 D N 1.692 122.049 120.400 -0.072 0.000 2.269 201 D HA 0.037 4.677 4.640 0.000 0.000 0.208 201 D C 1.928 178.181 176.300 -0.079 0.000 0.963 201 D CA 1.050 54.998 54.000 -0.087 0.000 0.864 201 D CB -0.046 40.681 40.800 -0.122 0.000 0.936 201 D HN 0.722 nan 8.370 nan 0.000 0.505 202 I N -3.405 117.127 120.570 -0.063 0.000 4.139 202 I HA 0.365 4.535 4.170 0.000 0.000 0.335 202 I C 2.021 178.114 176.117 -0.040 0.000 1.327 202 I CA -0.244 61.021 61.300 -0.058 0.000 1.112 202 I CB 0.282 38.250 38.000 -0.052 0.000 1.058 202 I HN -0.253 nan 8.210 nan 0.000 0.396 203 A N 2.417 125.232 122.820 -0.007 0.000 1.869 203 A HA -0.200 4.120 4.320 0.000 0.000 0.218 203 A C 2.604 180.158 177.584 -0.050 0.000 1.203 203 A CA 2.831 54.887 52.037 0.031 0.000 0.638 203 A CB -1.104 18.002 19.000 0.175 0.000 0.831 203 A HN 0.593 nan 8.150 nan 0.000 0.450 204 A N -0.907 121.859 122.820 -0.090 0.000 1.877 204 A HA 0.112 4.432 4.320 0.000 0.000 0.216 204 A C 2.485 179.988 177.584 -0.135 0.000 1.186 204 A CA 2.113 54.057 52.037 -0.154 0.000 0.620 204 A CB -1.504 17.372 19.000 -0.207 0.000 0.822 204 A HN 0.890 nan 8.150 nan 0.000 0.443 205 G N -0.718 108.012 108.800 -0.117 0.000 2.422 205 G HA2 -0.106 3.854 3.960 0.000 0.000 0.218 205 G HA3 -0.106 3.854 3.960 0.000 0.000 0.218 205 G C 1.478 176.332 174.900 -0.076 0.000 1.146 205 G CA 1.280 46.317 45.100 -0.106 0.000 0.769 205 G HN 0.338 nan 8.290 nan 0.000 0.547 206 V N 0.373 120.249 119.914 -0.063 0.000 2.453 206 V HA -0.125 3.995 4.120 0.000 0.000 0.247 206 V C 2.984 179.046 176.094 -0.054 0.000 1.048 206 V CA 1.164 63.436 62.300 -0.046 0.000 1.049 206 V CB -0.129 31.675 31.823 -0.032 0.000 0.672 206 V HN 0.240 nan 8.190 nan 0.000 0.457 207 V N 0.132 119.999 119.914 -0.078 0.000 2.287 207 V HA -0.289 3.831 4.120 0.000 0.000 0.248 207 V C 2.180 178.236 176.094 -0.063 0.000 1.053 207 V CA 2.416 64.662 62.300 -0.089 0.000 1.027 207 V CB -0.458 31.279 31.823 -0.145 0.000 0.646 207 V HN 0.443 nan 8.190 nan 0.000 0.447 208 I N 0.097 120.628 120.570 -0.065 0.000 2.202 208 I HA -0.191 3.980 4.170 0.000 0.000 0.242 208 I C 2.650 178.754 176.117 -0.022 0.000 1.091 208 I CA 1.408 62.688 61.300 -0.033 0.000 1.368 208 I CB -0.600 37.382 38.000 -0.030 0.000 1.058 208 I HN 0.281 nan 8.210 nan 0.000 0.410 209 A N 0.853 123.657 122.820 -0.028 0.000 1.877 209 A HA -0.242 4.078 4.320 0.000 0.000 0.216 209 A C 2.430 180.006 177.584 -0.014 0.000 1.186 209 A CA 1.815 53.844 52.037 -0.013 0.000 0.620 209 A CB -0.653 18.340 19.000 -0.011 0.000 0.822 209 A HN 0.349 nan 8.150 nan 0.000 0.443 210 R N -0.454 120.034 120.500 -0.020 0.000 2.081 210 R HA -0.144 4.196 4.340 0.000 0.000 0.235 210 R C 1.657 177.946 176.300 -0.019 0.000 1.131 210 R CA 1.656 57.745 56.100 -0.018 0.000 0.960 210 R CB -0.196 30.091 30.300 -0.021 0.000 0.856 210 R HN 0.379 nan 8.270 nan 0.000 0.436 211 E N 0.041 120.227 120.200 -0.023 0.000 2.338 211 E HA -0.090 4.260 4.350 0.000 0.000 0.197 211 E C 1.322 177.897 176.600 -0.042 0.000 1.007 211 E CA 0.999 57.383 56.400 -0.025 0.000 0.849 211 E CB 0.131 29.821 29.700 -0.017 0.000 0.774 211 E HN 0.479 nan 8.360 nan 0.000 0.506 212 A N -0.345 122.453 122.820 -0.036 0.000 2.251 212 A HA 0.362 4.682 4.320 0.000 0.000 0.209 212 A C 1.598 179.166 177.584 -0.026 0.000 1.187 212 A CA 0.931 52.944 52.037 -0.040 0.000 0.823 212 A CB 0.052 19.041 19.000 -0.018 0.000 0.846 212 A HN 0.244 nan 8.150 nan 0.000 0.486 213 G N -2.150 106.638 108.800 -0.020 0.000 2.184 213 G HA2 0.147 4.108 3.960 0.000 0.000 0.206 213 G HA3 0.147 4.108 3.960 0.000 0.000 0.206 213 G C 0.419 175.315 174.900 -0.006 0.000 0.995 213 G CA 0.079 45.171 45.100 -0.013 0.000 0.651 213 G HN 1.480 nan 8.290 nan 0.000 0.511 214 A N 0.076 122.894 122.820 -0.004 0.000 2.407 214 A HA 0.702 5.022 4.320 0.000 0.000 0.248 214 A C 0.438 178.022 177.584 -0.001 0.000 1.082 214 A CA 0.103 52.140 52.037 0.001 0.000 0.785 214 A CB 0.290 19.293 19.000 0.005 0.000 1.020 214 A HN 0.775 nan 8.150 nan 0.000 0.489 215 I N 2.040 122.612 120.570 0.002 0.000 2.315 215 I HA 0.334 4.504 4.170 0.000 0.000 0.291 215 I C -0.792 175.327 176.117 0.004 0.000 1.006 215 I CA -0.403 60.898 61.300 0.001 0.000 1.265 215 I CB 1.531 39.533 38.000 0.002 0.000 1.387 215 I HN 0.248 nan 8.210 nan 0.000 0.475 216 V N 6.993 126.908 119.914 0.001 0.000 2.376 216 V HA 0.452 4.573 4.120 0.000 0.000 0.287 216 V C -0.154 175.941 176.094 0.002 0.000 1.015 216 V CA -0.720 61.581 62.300 0.003 0.000 0.834 216 V CB 1.305 33.127 31.823 -0.002 0.000 1.001 216 V HN 0.692 nan 8.190 nan 0.000 0.428 217 K N 2.271 122.675 120.400 0.006 0.000 2.444 217 K HA 0.623 4.943 4.320 0.000 0.000 0.252 217 K C -1.030 175.575 176.600 0.008 0.000 0.993 217 K CA -0.999 55.291 56.287 0.005 0.000 0.847 217 K CB 2.263 34.766 32.500 0.005 0.000 1.340 217 K HN 0.779 nan 8.250 nan 0.000 0.446 218 D N -0.175 120.228 120.400 0.005 0.000 2.478 218 D HA 0.093 4.733 4.640 0.000 0.000 0.269 218 D C 0.974 177.282 176.300 0.013 0.000 1.232 218 D CA -0.522 53.483 54.000 0.008 0.000 1.059 218 D CB 0.360 41.161 40.800 0.002 0.000 1.104 218 D HN 0.369 nan 8.370 nan 0.000 0.566 219 L N -0.784 120.449 121.223 0.016 0.000 2.549 219 L HA -0.037 4.303 4.340 0.000 0.000 0.229 219 L C 0.750 177.628 176.870 0.013 0.000 1.158 219 L CA 0.907 55.759 54.840 0.020 0.000 0.842 219 L CB -0.406 41.668 42.059 0.024 0.000 0.952 219 L HN 0.352 nan 8.230 nan 0.000 0.452 220 D N -0.171 120.234 120.400 0.008 0.000 2.349 220 D HA 0.110 4.751 4.640 0.000 0.000 0.214 220 D C 1.591 177.893 176.300 0.004 0.000 1.063 220 D CA 0.884 54.887 54.000 0.005 0.000 0.847 220 D CB 0.912 41.713 40.800 0.002 0.000 0.933 220 D HN 0.327 nan 8.370 nan 0.000 0.513 221 G N 2.014 110.817 108.800 0.005 0.000 2.159 221 G HA2 -0.300 3.660 3.960 0.000 0.000 0.256 221 G HA3 -0.300 3.660 3.960 0.000 0.000 0.256 221 G C 0.423 175.323 174.900 0.001 0.000 0.977 221 G CA 0.181 45.283 45.100 0.003 0.000 0.652 221 G HN 0.351 nan 8.290 nan 0.000 0.531 222 K N 1.185 121.585 120.400 -0.000 0.000 2.234 222 K HA 0.337 4.657 4.320 0.000 0.000 0.282 222 K C -0.183 176.415 176.600 -0.004 0.000 1.039 222 K CA -0.720 55.565 56.287 -0.003 0.000 0.928 222 K CB 0.360 32.856 32.500 -0.005 0.000 1.039 222 K HN 0.121 nan 8.250 nan 0.000 0.470 223 D N 2.620 123.017 120.400 -0.004 0.000 2.488 223 D HA -0.038 4.603 4.640 0.000 0.000 0.238 223 D C -0.089 176.206 176.300 -0.007 0.000 1.138 223 D CA 0.152 54.149 54.000 -0.005 0.000 0.873 223 D CB 0.944 41.740 40.800 -0.005 0.000 1.183 223 D HN 0.182 nan 8.370 nan 0.000 0.458 224 V N 2.658 122.568 119.914 -0.007 0.000 2.572 224 V HA -0.044 4.077 4.120 0.000 0.000 0.291 224 V C 0.800 176.887 176.094 -0.011 0.000 1.039 224 V CA 0.151 62.444 62.300 -0.010 0.000 1.055 224 V CB 0.907 32.724 31.823 -0.009 0.000 0.969 224 V HN 0.457 nan 8.190 nan 0.000 0.482 225 E N 5.213 125.403 120.200 -0.016 0.000 2.146 225 E HA 0.351 4.701 4.350 0.000 0.000 0.282 225 E C -0.663 175.933 176.600 -0.006 0.000 0.989 225 E CA -0.684 55.707 56.400 -0.015 0.000 0.799 225 E CB 0.892 30.575 29.700 -0.028 0.000 1.088 225 E HN 0.626 nan 8.360 nan 0.000 0.397 226 I N 4.991 125.574 120.570 0.022 0.000 2.452 226 I HA 0.101 4.271 4.170 0.000 0.000 0.287 226 I C 0.546 176.753 176.117 0.151 0.000 1.079 226 I CA 0.274 61.621 61.300 0.078 0.000 1.387 226 I CB 0.612 38.647 38.000 0.059 0.000 1.404 226 I HN 0.581 nan 8.210 nan 0.000 0.522 227 T N 2.640 117.243 114.554 0.081 0.000 2.812 227 T HA 0.504 4.854 4.350 0.000 0.000 0.294 227 T C -0.118 174.412 174.700 -0.283 0.000 1.159 227 T CA -0.704 61.266 62.100 -0.217 0.000 1.008 227 T CB 1.485 70.155 68.868 -0.330 0.000 1.289 227 T HN 0.335 nan 8.240 nan 0.000 0.514 228 F N -0.197 119.464 119.950 -0.481 0.000 2.750 228 F HA 0.634 5.161 4.527 0.000 0.000 0.297 228 F C 0.608 176.258 175.800 -0.250 0.000 1.138 228 F CA -1.224 56.521 58.000 -0.425 0.000 1.346 228 F CB -0.580 38.017 39.000 -0.672 0.000 0.965 228 F HN 0.535 nan 8.300 nan 0.000 0.514 229 S N 1.006 116.625 115.700 -0.134 0.000 2.584 229 S HA 0.701 5.171 4.470 0.000 0.000 0.273 229 S C 0.597 175.166 174.600 -0.052 0.000 1.311 229 S CA 0.177 58.331 58.200 -0.076 0.000 1.034 229 S CB 1.277 64.397 63.200 -0.133 0.000 0.939 229 S HN 0.561 nan 8.310 nan 0.000 0.513 230 A N 2.728 125.524 122.820 -0.041 0.000 2.568 230 A HA 0.308 4.628 4.320 0.000 0.000 0.287 230 A C 1.058 178.610 177.584 -0.053 0.000 0.967 230 A CA 0.248 52.252 52.037 -0.054 0.000 1.004 230 A CB -0.396 18.575 19.000 -0.048 0.000 1.233 230 A HN 0.904 nan 8.150 nan 0.000 0.513 231 T N -1.673 112.851 114.554 -0.049 0.000 3.086 231 T HA 0.204 4.554 4.350 0.000 0.000 0.250 231 T C 0.318 174.991 174.700 -0.045 0.000 1.074 231 T CA 0.499 62.573 62.100 -0.042 0.000 0.988 231 T CB -0.086 68.760 68.868 -0.036 0.000 0.988 231 T HN 0.498 nan 8.240 nan 0.000 0.530 232 E N 0.310 120.478 120.200 -0.053 0.000 2.367 232 E HA 0.479 4.829 4.350 0.000 0.000 0.273 232 E C -1.382 175.182 176.600 -0.059 0.000 0.903 232 E CA -1.063 55.308 56.400 -0.049 0.000 0.764 232 E CB 1.524 31.197 29.700 -0.045 0.000 1.252 232 E HN -0.122 nan 8.360 nan 0.000 0.446 233 K N 0.890 121.261 120.400 -0.049 0.000 2.143 233 K HA 0.511 4.832 4.320 0.000 0.000 0.272 233 K C 0.165 176.742 176.600 -0.038 0.000 1.001 233 K CA -0.645 55.611 56.287 -0.052 0.000 0.915 233 K CB 1.608 34.091 32.500 -0.027 0.000 1.047 233 K HN 0.567 nan 8.250 nan 0.000 0.458 234 V N -0.695 119.193 119.914 -0.042 0.000 3.040 234 V HA 0.618 4.738 4.120 0.000 0.000 0.312 234 V C -0.698 175.389 176.094 -0.012 0.000 1.115 234 V CA -1.070 61.214 62.300 -0.027 0.000 0.998 234 V CB 2.393 34.195 31.823 -0.036 0.000 1.042 234 V HN 0.617 nan 8.190 nan 0.000 0.433 235 N N 2.078 120.779 118.700 0.001 0.000 2.238 235 N HA 0.791 5.531 4.740 0.000 0.000 0.302 235 N C -1.040 174.481 175.510 0.019 0.000 1.072 235 N CA -0.228 52.834 53.050 0.019 0.000 0.792 235 N CB 2.634 41.139 38.487 0.031 0.000 1.425 235 N HN 1.068 nan 8.380 nan 0.000 0.478 236 I N -2.130 118.459 120.570 0.031 0.000 2.994 236 I HA 0.655 4.826 4.170 0.000 0.000 0.306 236 I C -1.461 174.688 176.117 0.053 0.000 1.195 236 I CA -1.011 60.307 61.300 0.030 0.000 1.001 236 I CB 2.083 40.091 38.000 0.014 0.000 1.244 236 I HN 0.147 nan 8.210 nan 0.000 0.437 237 I N 3.660 124.256 120.570 0.042 0.000 2.468 237 I HA 0.674 4.845 4.170 0.000 0.000 0.284 237 I C -0.140 175.997 176.117 0.033 0.000 1.038 237 I CA -0.368 60.961 61.300 0.048 0.000 1.083 237 I CB 1.774 39.797 38.000 0.040 0.000 1.223 237 I HN 0.779 nan 8.210 nan 0.000 0.443 238 A N 4.952 127.795 122.820 0.038 0.000 2.303 238 A HA 0.997 5.317 4.320 0.000 0.000 0.320 238 A C -0.441 177.160 177.584 0.029 0.000 1.192 238 A CA -0.263 51.790 52.037 0.027 0.000 0.821 238 A CB 1.020 20.035 19.000 0.026 0.000 1.188 238 A HN 0.843 nan 8.150 nan 0.000 0.492 239 A N 2.076 124.908 122.820 0.020 0.000 2.566 239 A HA 0.669 4.989 4.320 0.000 0.000 0.292 239 A C 0.141 177.732 177.584 0.013 0.000 1.112 239 A CA -0.380 51.667 52.037 0.017 0.000 0.707 239 A CB 0.898 19.904 19.000 0.011 0.000 1.302 239 A HN 1.056 nan 8.150 nan 0.000 0.409 240 N N 0.793 119.500 118.700 0.012 0.000 2.270 240 N HA 0.055 4.795 4.740 0.000 0.000 0.198 240 N C -0.281 175.231 175.510 0.004 0.000 1.117 240 N CA 0.124 53.178 53.050 0.008 0.000 0.845 240 N CB 0.328 38.821 38.487 0.010 0.000 0.980 240 N HN 0.539 nan 8.380 nan 0.000 0.486 241 N N 0.185 118.886 118.700 0.002 0.000 2.452 241 N HA -0.006 4.734 4.740 0.000 0.000 0.277 241 N C -0.211 175.298 175.510 -0.001 0.000 1.078 241 N CA -0.136 52.914 53.050 -0.001 0.000 0.947 241 N CB 2.083 40.569 38.487 -0.002 0.000 1.655 241 N HN -0.095 nan 8.380 nan 0.000 0.490 242 E N 2.535 122.734 120.200 -0.002 0.000 2.077 242 E HA -0.154 4.196 4.350 0.000 0.000 0.193 242 E C 0.714 177.312 176.600 -0.003 0.000 0.989 242 E CA 1.964 58.363 56.400 -0.002 0.000 0.800 242 E CB 0.254 29.953 29.700 -0.002 0.000 0.746 242 E HN 0.628 nan 8.360 nan 0.000 0.452 243 E N -0.076 120.121 120.200 -0.005 0.000 2.110 243 E HA -0.115 4.235 4.350 0.000 0.000 0.193 243 E C 1.896 178.490 176.600 -0.009 0.000 0.988 243 E CA 0.984 57.380 56.400 -0.007 0.000 0.804 243 E CB -0.408 29.288 29.700 -0.007 0.000 0.745 243 E HN 0.312 nan 8.360 nan 0.000 0.458 244 L N 0.316 121.533 121.223 -0.010 0.000 2.056 244 L HA -0.056 4.285 4.340 0.000 0.000 0.207 244 L C 2.083 178.945 176.870 -0.014 0.000 1.078 244 L CA 1.433 56.265 54.840 -0.014 0.000 0.749 244 L CB -0.538 41.513 42.059 -0.013 0.000 0.901 244 L HN 0.243 nan 8.230 nan 0.000 0.433 245 L N -0.776 120.443 121.223 -0.007 0.000 2.012 245 L HA -0.199 4.141 4.340 0.000 0.000 0.210 245 L C 2.495 179.363 176.870 -0.003 0.000 1.073 245 L CA 1.563 56.402 54.840 -0.002 0.000 0.748 245 L CB -0.467 41.593 42.059 0.002 0.000 0.891 245 L HN 0.309 nan 8.230 nan 0.000 0.431 246 E N -0.485 119.712 120.200 -0.004 0.000 2.077 246 E HA -0.187 4.163 4.350 0.000 0.000 0.193 246 E C 2.141 178.736 176.600 -0.008 0.000 0.989 246 E CA 1.819 58.216 56.400 -0.004 0.000 0.800 246 E CB -0.511 29.187 29.700 -0.004 0.000 0.746 246 E HN 0.536 nan 8.360 nan 0.000 0.452 247 T N 1.672 116.218 114.554 -0.013 0.000 2.788 247 T HA -0.071 4.279 4.350 0.000 0.000 0.268 247 T C 2.095 176.780 174.700 -0.024 0.000 1.044 247 T CA 0.754 62.843 62.100 -0.018 0.000 1.139 247 T CB -0.157 68.697 68.868 -0.023 0.000 0.867 247 T HN 0.106 nan 8.240 nan 0.000 0.454 248 I N 0.601 121.155 120.570 -0.027 0.000 2.226 248 I HA -0.121 4.049 4.170 0.000 0.000 0.245 248 I C 2.343 178.454 176.117 -0.010 0.000 1.100 248 I CA 0.999 62.279 61.300 -0.034 0.000 1.374 248 I CB -0.321 37.659 38.000 -0.033 0.000 1.057 248 I HN 0.198 nan 8.210 nan 0.000 0.413 249 L N 0.834 122.057 121.223 -0.000 0.000 2.012 249 L HA -0.224 4.116 4.340 0.000 0.000 0.210 249 L C 2.739 179.614 176.870 0.007 0.000 1.073 249 L CA 1.629 56.475 54.840 0.009 0.000 0.748 249 L CB -0.275 41.789 42.059 0.008 0.000 0.891 249 L HN 0.137 nan 8.230 nan 0.000 0.431 250 R N -0.981 119.519 120.500 0.000 0.000 2.237 250 R HA -0.034 4.306 4.340 0.000 0.000 0.219 250 R C 1.721 178.021 176.300 -0.000 0.000 1.080 250 R CA 1.076 57.175 56.100 -0.000 0.000 0.995 250 R CB -0.162 30.136 30.300 -0.004 0.000 0.875 250 R HN 0.338 nan 8.270 nan 0.000 0.462 251 S N 0.359 116.056 115.700 -0.004 0.000 2.605 251 S HA 0.228 4.698 4.470 0.000 0.000 0.217 251 S C 0.447 175.054 174.600 0.011 0.000 0.958 251 S CA 0.085 58.281 58.200 -0.006 0.000 0.919 251 S CB 0.220 63.402 63.200 -0.029 0.000 0.780 251 S HN 0.125 nan 8.310 nan 0.000 0.507 252 I N 2.300 122.883 120.570 0.023 0.000 2.404 252 I HA 0.302 4.472 4.170 0.000 0.000 0.293 252 I C -0.377 175.761 176.117 0.035 0.000 0.992 252 I CA -0.837 60.490 61.300 0.044 0.000 1.149 252 I CB 1.714 39.749 38.000 0.057 0.000 1.315 252 I HN 0.000 nan 8.210 nan 0.000 0.446 253 E N 5.364 125.587 120.200 0.038 0.000 2.371 253 E HA 0.374 4.724 4.350 0.000 0.000 0.257 253 E C -0.510 176.106 176.600 0.026 0.000 1.134 253 E CA -0.529 55.888 56.400 0.028 0.000 0.919 253 E CB 0.371 30.087 29.700 0.027 0.000 1.025 253 E HN 0.251 nan 8.360 nan 0.000 0.438 254 K N 0.000 120.412 120.400 0.019 0.000 2.780 254 K HA 0.000 4.320 4.320 0.000 0.000 0.191 254 K CA 0.000 56.297 56.287 0.017 0.000 0.838 254 K CB 0.000 32.510 32.500 0.017 0.000 1.064 254 K HN 0.000 nan 8.250 nan 0.000 0.543