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 1wkm_1_B DATA FIRST_RESID 1 DATA SEQUENCE MDTEKLMKAG EIAKKVREKA IKLARPGMLL LELAESIEKM IMELGGKPAF DATA SEQUENCE PVNLSINEIA AHYTPYKGDT TVLKEGDYLK IDVGVHIDGF IADTAVTVRV DATA SEQUENCE GMEEDELMEA AKEALNAAIS VARAGVEIKE LGKAIENEIR KRGFKPIVNL DATA SEQUENCE SGHKIERYKL HAGISIPNIY RPHDNYVLKE GDVFAIEPFA TIGAGQVIEV DATA SEQUENCE PPTLIYMYVR DVPVRVAQAR FLLAKIKREY GTLPFAYRWL QNDMPEGQLK DATA SEQUENCE LALKTLEKAG AIYGYPVLKE IRNGIVAQFE HTIIVEKDSV IVTTE 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.061 176.300 -0.399 0.000 1.140 1 M CA 0.000 55.329 55.300 0.049 0.000 0.988 1 M CB 0.000 32.685 32.600 0.142 0.000 1.302 2 D N 1.127 121.106 120.400 -0.701 0.000 2.450 2 D HA 0.165 4.805 4.640 0.000 0.000 0.247 2 D C 1.148 177.147 176.300 -0.501 0.000 1.162 2 D CA 0.710 54.417 54.000 -0.488 0.000 0.879 2 D CB 1.387 41.944 40.800 -0.405 0.000 1.163 2 D HN 0.252 nan 8.370 nan 0.000 0.472 3 T N 2.491 116.891 114.554 -0.257 0.000 2.867 3 T HA -0.170 4.180 4.350 0.000 0.000 0.268 3 T C 1.644 176.254 174.700 -0.151 0.000 1.057 3 T CA 1.182 63.181 62.100 -0.168 0.000 1.136 3 T CB 0.038 68.852 68.868 -0.090 0.000 0.874 3 T HN 0.603 nan 8.240 nan 0.000 0.466 4 E N 1.296 121.405 120.200 -0.152 0.000 2.204 4 E HA -0.096 4.254 4.350 0.000 0.000 0.194 4 E C 1.953 178.482 176.600 -0.118 0.000 0.989 4 E CA 0.858 57.192 56.400 -0.109 0.000 0.824 4 E CB -0.139 29.508 29.700 -0.087 0.000 0.756 4 E HN 0.340 nan 8.360 nan 0.000 0.477 5 K N 0.620 120.900 120.400 -0.200 0.000 2.116 5 K HA 0.043 4.363 4.320 0.000 0.000 0.203 5 K C 2.247 178.801 176.600 -0.076 0.000 1.052 5 K CA 0.659 56.852 56.287 -0.158 0.000 0.952 5 K CB -0.023 32.305 32.500 -0.286 0.000 0.729 5 K HN 0.144 nan 8.250 nan 0.000 0.446 6 L N 0.306 121.451 121.223 -0.130 0.000 2.046 6 L HA -0.184 4.156 4.340 0.000 0.000 0.208 6 L C 2.501 179.372 176.870 0.003 0.000 1.077 6 L CA 0.925 55.764 54.840 -0.001 0.000 0.747 6 L CB -0.161 41.889 42.059 -0.014 0.000 0.896 6 L HN 0.191 nan 8.230 nan 0.000 0.432 7 M N -0.340 119.241 119.600 -0.031 0.000 2.132 7 M HA -0.182 4.298 4.480 0.000 0.000 0.263 7 M C 2.164 178.456 176.300 -0.012 0.000 1.065 7 M CA 1.609 56.897 55.300 -0.020 0.000 1.122 7 M CB -0.202 32.379 32.600 -0.033 0.000 1.365 7 M HN -0.098 nan 8.290 nan 0.000 0.411 8 K N 0.313 120.701 120.400 -0.020 0.000 2.032 8 K HA -0.039 4.281 4.320 0.000 0.000 0.209 8 K C 1.783 178.380 176.600 -0.005 0.000 1.048 8 K CA 2.060 58.338 56.287 -0.015 0.000 0.927 8 K CB -0.849 31.638 32.500 -0.021 0.000 0.712 8 K HN 0.289 nan 8.250 nan 0.000 0.441 9 A N 0.053 122.877 122.820 0.008 0.000 1.908 9 A HA -0.078 4.242 4.320 0.000 0.000 0.218 9 A C 2.447 180.043 177.584 0.019 0.000 1.181 9 A CA 2.149 54.195 52.037 0.016 0.000 0.627 9 A CB -1.470 17.561 19.000 0.052 0.000 0.818 9 A HN 0.509 nan 8.150 nan 0.000 0.445 10 G N 0.314 109.130 108.800 0.027 0.000 2.433 10 G HA2 -0.269 3.691 3.960 0.000 0.000 0.216 10 G HA3 -0.269 3.691 3.960 0.000 0.000 0.216 10 G C 1.454 176.371 174.900 0.028 0.000 1.186 10 G CA 1.266 46.387 45.100 0.034 0.000 0.779 10 G HN 0.821 nan 8.290 nan 0.000 0.543 11 E N 0.110 120.318 120.200 0.013 0.000 2.150 11 E HA -0.017 4.333 4.350 0.000 0.000 0.193 11 E C 2.338 178.944 176.600 0.009 0.000 0.985 11 E CA 0.647 57.053 56.400 0.010 0.000 0.814 11 E CB -0.331 29.369 29.700 0.001 0.000 0.752 11 E HN 0.490 nan 8.360 nan 0.000 0.466 12 I N 1.496 122.068 120.570 0.002 0.000 2.202 12 I HA -0.208 3.962 4.170 0.000 0.000 0.242 12 I C 2.712 178.830 176.117 0.002 0.000 1.091 12 I CA 1.003 62.300 61.300 -0.005 0.000 1.368 12 I CB -0.421 37.568 38.000 -0.020 0.000 1.058 12 I HN 0.271 nan 8.210 nan 0.000 0.410 13 A N 0.808 123.633 122.820 0.009 0.000 1.940 13 A HA -0.283 4.037 4.320 0.000 0.000 0.219 13 A C 2.389 179.995 177.584 0.037 0.000 1.176 13 A CA 2.052 54.100 52.037 0.018 0.000 0.631 13 A CB -0.554 18.467 19.000 0.035 0.000 0.814 13 A HN 0.377 nan 8.150 nan 0.000 0.446 14 K N -0.165 120.263 120.400 0.046 0.000 2.025 14 K HA -0.152 4.168 4.320 0.000 0.000 0.207 14 K C 2.035 178.659 176.600 0.040 0.000 1.049 14 K CA 1.610 57.932 56.287 0.058 0.000 0.933 14 K CB -0.195 32.339 32.500 0.057 0.000 0.714 14 K HN 0.436 nan 8.250 nan 0.000 0.438 15 K N 0.424 120.840 120.400 0.026 0.000 2.032 15 K HA -0.134 4.186 4.320 0.000 0.000 0.209 15 K C 2.095 178.705 176.600 0.017 0.000 1.048 15 K CA 1.790 58.088 56.287 0.018 0.000 0.927 15 K CB -0.168 32.338 32.500 0.009 0.000 0.712 15 K HN 0.223 nan 8.250 nan 0.000 0.441 16 V N -0.690 119.233 119.914 0.015 0.000 2.548 16 V HA -0.101 4.019 4.120 0.000 0.000 0.249 16 V C 2.291 178.398 176.094 0.021 0.000 1.055 16 V CA 1.221 63.531 62.300 0.015 0.000 1.065 16 V CB -0.570 31.260 31.823 0.011 0.000 0.681 16 V HN 0.226 nan 8.190 nan 0.000 0.462 17 R N 0.217 120.733 120.500 0.026 0.000 2.070 17 R HA -0.152 4.188 4.340 0.000 0.000 0.233 17 R C 2.409 178.722 176.300 0.022 0.000 1.137 17 R CA 2.035 58.151 56.100 0.026 0.000 0.945 17 R CB -0.341 29.981 30.300 0.036 0.000 0.845 17 R HN 0.547 nan 8.270 nan 0.000 0.430 18 E N 0.915 121.132 120.200 0.028 0.000 2.110 18 E HA -0.203 4.147 4.350 0.000 0.000 0.193 18 E C 1.852 178.463 176.600 0.018 0.000 0.988 18 E CA 1.213 57.629 56.400 0.026 0.000 0.804 18 E CB -0.168 29.550 29.700 0.030 0.000 0.745 18 E HN 0.162 nan 8.360 nan 0.000 0.458 19 K N 1.186 121.596 120.400 0.017 0.000 2.057 19 K HA -0.027 4.293 4.320 0.000 0.000 0.206 19 K C 1.945 178.553 176.600 0.012 0.000 1.050 19 K CA 1.498 57.794 56.287 0.013 0.000 0.935 19 K CB -0.542 31.966 32.500 0.013 0.000 0.715 19 K HN 0.046 nan 8.250 nan 0.000 0.439 20 A N 0.878 123.707 122.820 0.015 0.000 1.908 20 A HA -0.152 4.168 4.320 0.000 0.000 0.218 20 A C 2.285 179.873 177.584 0.006 0.000 1.181 20 A CA 1.885 53.931 52.037 0.014 0.000 0.627 20 A CB -0.769 18.242 19.000 0.019 0.000 0.818 20 A HN 0.388 nan 8.150 nan 0.000 0.445 21 I N -0.757 119.814 120.570 0.003 0.000 2.286 21 I HA -0.272 3.898 4.170 0.000 0.000 0.248 21 I C 2.411 178.526 176.117 -0.003 0.000 1.115 21 I CA 1.583 62.881 61.300 -0.004 0.000 1.392 21 I CB -0.228 37.772 38.000 0.001 0.000 1.065 21 I HN 0.325 nan 8.210 nan 0.000 0.418 22 K N 0.435 120.836 120.400 0.002 0.000 2.155 22 K HA -0.032 4.288 4.320 0.000 0.000 0.203 22 K C 1.941 178.541 176.600 0.000 0.000 1.052 22 K CA 0.986 57.274 56.287 0.001 0.000 0.948 22 K CB 0.048 32.551 32.500 0.005 0.000 0.728 22 K HN 0.324 nan 8.250 nan 0.000 0.448 23 L N 0.345 121.570 121.223 0.002 0.000 2.418 23 L HA 0.065 4.405 4.340 0.000 0.000 0.218 23 L C 1.154 178.024 176.870 -0.000 0.000 1.125 23 L CA -0.204 54.638 54.840 0.003 0.000 0.835 23 L CB -0.009 42.056 42.059 0.009 0.000 0.953 23 L HN 0.003 nan 8.230 nan 0.000 0.454 24 A N 1.058 123.875 122.820 -0.005 0.000 3.077 24 A HA 0.215 4.535 4.320 0.000 0.000 0.255 24 A C 0.162 177.734 177.584 -0.019 0.000 1.728 24 A CA -0.179 51.851 52.037 -0.012 0.000 1.383 24 A CB -0.614 18.374 19.000 -0.019 0.000 1.097 24 A HN 0.079 nan 8.150 nan 0.000 0.634 25 R N 0.808 121.299 120.500 -0.014 0.000 2.643 25 R HA 0.476 4.816 4.340 0.000 0.000 0.272 25 R C -2.987 173.303 176.300 -0.018 0.000 0.995 25 R CA -2.778 53.312 56.100 -0.017 0.000 1.032 25 R CB 0.035 30.328 30.300 -0.011 0.000 1.126 25 R HN 0.171 nan 8.270 nan 0.000 0.505 26 P HA 0.045 nan 4.420 nan 0.000 0.265 26 P C 0.658 177.950 177.300 -0.013 0.000 1.193 26 P CA 0.702 63.790 63.100 -0.020 0.000 0.765 26 P CB 0.423 32.111 31.700 -0.021 0.000 0.823 27 G N 1.622 110.415 108.800 -0.012 0.000 2.232 27 G HA2 -0.260 3.700 3.960 0.000 0.000 0.226 27 G HA3 -0.260 3.700 3.960 0.000 0.000 0.226 27 G C 0.102 174.998 174.900 -0.006 0.000 0.996 27 G CA 0.080 45.175 45.100 -0.008 0.000 0.626 27 G HN 0.609 nan 8.290 nan 0.000 0.509 28 M N 1.971 121.567 119.600 -0.007 0.000 2.246 28 M HA 0.636 5.116 4.480 0.000 0.000 0.350 28 M C 0.219 176.517 176.300 -0.002 0.000 1.406 28 M CA -1.051 54.248 55.300 -0.003 0.000 1.089 28 M CB 0.512 33.111 32.600 -0.002 0.000 1.782 28 M HN 0.217 nan 8.290 nan 0.000 0.457 29 L N 6.221 127.445 121.223 0.002 0.000 2.361 29 L HA 0.119 4.459 4.340 0.000 0.000 0.278 29 L C 0.689 177.564 176.870 0.009 0.000 1.113 29 L CA 0.247 55.088 54.840 0.001 0.000 0.849 29 L CB 0.457 42.517 42.059 0.002 0.000 1.155 29 L HN 0.942 nan 8.230 nan 0.000 0.452 30 L N 4.397 125.624 121.223 0.008 0.000 2.043 30 L HA -0.228 4.112 4.340 0.000 0.000 0.212 30 L C 1.902 178.800 176.870 0.048 0.000 1.075 30 L CA 1.637 56.496 54.840 0.032 0.000 0.752 30 L CB -0.765 41.321 42.059 0.045 0.000 0.891 30 L HN 0.770 nan 8.230 nan 0.000 0.432 31 L N -0.427 120.810 121.223 0.023 0.000 2.012 31 L HA -0.233 4.107 4.340 0.000 0.000 0.210 31 L C 2.487 179.386 176.870 0.048 0.000 1.073 31 L CA 2.142 56.999 54.840 0.028 0.000 0.748 31 L CB -0.836 41.217 42.059 -0.009 0.000 0.891 31 L HN 0.517 nan 8.230 nan 0.000 0.431 32 E N -0.912 119.309 120.200 0.034 0.000 2.077 32 E HA -0.262 4.088 4.350 0.000 0.000 0.193 32 E C 2.212 178.838 176.600 0.042 0.000 0.989 32 E CA 1.398 57.819 56.400 0.035 0.000 0.800 32 E CB -0.259 29.455 29.700 0.024 0.000 0.746 32 E HN 0.436 nan 8.360 nan 0.000 0.452 33 L N 0.998 122.246 121.223 0.041 0.000 2.017 33 L HA -0.118 4.222 4.340 0.000 0.000 0.208 33 L C 2.295 179.203 176.870 0.064 0.000 1.073 33 L CA 2.265 57.131 54.840 0.044 0.000 0.745 33 L CB -0.877 41.205 42.059 0.039 0.000 0.894 33 L HN 0.209 nan 8.230 nan 0.000 0.432 34 A N -0.706 122.164 122.820 0.083 0.000 1.883 34 A HA -0.196 4.124 4.320 0.000 0.000 0.217 34 A C 2.094 179.751 177.584 0.122 0.000 1.186 34 A CA 1.753 53.859 52.037 0.115 0.000 0.624 34 A CB -0.619 18.463 19.000 0.135 0.000 0.822 34 A HN 0.570 nan 8.150 nan 0.000 0.444 35 E N 0.324 120.589 120.200 0.107 0.000 2.023 35 E HA -0.160 4.190 4.350 0.000 0.000 0.196 35 E C 2.355 178.995 176.600 0.067 0.000 1.003 35 E CA 1.513 57.970 56.400 0.096 0.000 0.809 35 E CB -0.871 28.873 29.700 0.073 0.000 0.755 35 E HN 0.536 nan 8.360 nan 0.000 0.449 36 S N 1.211 116.943 115.700 0.053 0.000 2.372 36 S HA -0.188 4.282 4.470 0.000 0.000 0.227 36 S C 2.165 176.786 174.600 0.036 0.000 1.044 36 S CA 1.227 59.449 58.200 0.037 0.000 1.050 36 S CB -0.371 62.848 63.200 0.032 0.000 0.901 36 S HN 0.212 nan 8.310 nan 0.000 0.447 37 I N 1.121 121.720 120.570 0.049 0.000 2.142 37 I HA -0.198 3.973 4.170 0.000 0.000 0.240 37 I C 2.556 178.699 176.117 0.043 0.000 1.078 37 I CA 1.407 62.735 61.300 0.047 0.000 1.343 37 I CB -0.394 37.645 38.000 0.063 0.000 1.046 37 I HN 0.331 nan 8.210 nan 0.000 0.405 38 E N 0.553 120.792 120.200 0.066 0.000 2.150 38 E HA -0.248 4.102 4.350 0.000 0.000 0.193 38 E C 2.133 178.736 176.600 0.005 0.000 0.985 38 E CA 0.860 57.292 56.400 0.054 0.000 0.814 38 E CB -0.010 29.759 29.700 0.116 0.000 0.752 38 E HN 0.324 nan 8.360 nan 0.000 0.466 39 K N 0.769 121.175 120.400 0.010 0.000 2.097 39 K HA -0.127 4.194 4.320 0.000 0.000 0.205 39 K C 2.141 178.734 176.600 -0.012 0.000 1.050 39 K CA 1.013 57.295 56.287 -0.008 0.000 0.938 39 K CB -0.017 32.484 32.500 0.003 0.000 0.718 39 K HN 0.099 nan 8.250 nan 0.000 0.442 40 M N 0.607 120.205 119.600 -0.003 0.000 2.229 40 M HA -0.102 4.378 4.480 0.000 0.000 0.264 40 M C 1.805 178.096 176.300 -0.016 0.000 1.063 40 M CA 1.246 56.543 55.300 -0.006 0.000 1.114 40 M CB 0.030 32.632 32.600 0.003 0.000 1.387 40 M HN 0.156 nan 8.290 nan 0.000 0.420 41 I N 0.024 120.582 120.570 -0.020 0.000 2.226 41 I HA -0.340 3.830 4.170 0.000 0.000 0.245 41 I C 2.279 178.366 176.117 -0.051 0.000 1.100 41 I CA 1.012 62.291 61.300 -0.036 0.000 1.374 41 I CB -0.212 37.763 38.000 -0.042 0.000 1.057 41 I HN 0.349 nan 8.210 nan 0.000 0.413 42 M N -0.279 119.289 119.600 -0.053 0.000 2.099 42 M HA -0.183 4.297 4.480 0.000 0.000 0.262 42 M C 2.157 178.429 176.300 -0.045 0.000 1.067 42 M CA 1.698 56.962 55.300 -0.060 0.000 1.124 42 M CB -1.317 31.244 32.600 -0.065 0.000 1.353 42 M HN 0.224 nan 8.290 nan 0.000 0.410 43 E N 0.313 120.493 120.200 -0.034 0.000 2.267 43 E HA -0.146 4.204 4.350 0.000 0.000 0.197 43 E C 1.944 178.529 176.600 -0.025 0.000 0.998 43 E CA 0.789 57.174 56.400 -0.026 0.000 0.830 43 E CB -0.177 29.513 29.700 -0.018 0.000 0.751 43 E HN 0.469 nan 8.360 nan 0.000 0.491 44 L N -0.954 120.252 121.223 -0.028 0.000 2.558 44 L HA 0.119 4.459 4.340 0.000 0.000 0.225 44 L C 1.346 178.197 176.870 -0.032 0.000 1.128 44 L CA 0.429 55.253 54.840 -0.026 0.000 0.868 44 L CB 0.271 42.316 42.059 -0.024 0.000 1.006 44 L HN 0.300 nan 8.230 nan 0.000 0.454 45 G N -0.163 108.613 108.800 -0.041 0.000 2.144 45 G HA2 -0.177 3.783 3.960 0.000 0.000 0.218 45 G HA3 -0.177 3.783 3.960 0.000 0.000 0.218 45 G C 0.332 175.192 174.900 -0.067 0.000 0.988 45 G CA -0.213 44.859 45.100 -0.046 0.000 0.659 45 G HN 0.497 nan 8.290 nan 0.000 0.522 46 G N -0.772 107.978 108.800 -0.083 0.000 2.597 46 G HA2 0.719 4.679 3.960 0.000 0.000 0.317 46 G HA3 0.719 4.679 3.960 0.000 0.000 0.317 46 G C -0.542 174.257 174.900 -0.169 0.000 1.230 46 G CA -0.755 44.266 45.100 -0.131 0.000 0.996 46 G HN 0.331 nan 8.290 nan 0.000 0.490 47 K N 0.549 120.781 120.400 -0.279 0.000 2.375 47 K HA 0.445 4.765 4.320 0.000 0.000 0.249 47 K C -2.693 173.818 176.600 -0.148 0.000 0.942 47 K CA -1.723 54.411 56.287 -0.254 0.000 0.806 47 K CB 2.830 35.100 32.500 -0.383 0.000 1.227 47 K HN 0.216 nan 8.250 nan 0.000 0.430 48 P HA 0.008 nan 4.420 nan 0.000 0.271 48 P C -0.330 177.074 177.300 0.174 0.000 1.216 48 P CA 0.087 63.212 63.100 0.040 0.000 0.771 48 P CB 1.010 32.820 31.700 0.184 0.000 0.864 49 A N 3.799 126.585 122.820 -0.056 0.000 2.119 49 A HA 0.238 4.558 4.320 0.000 0.000 0.216 49 A C 0.501 178.177 177.584 0.153 0.000 1.152 49 A CA 0.925 52.990 52.037 0.047 0.000 0.708 49 A CB -0.893 18.052 19.000 -0.091 0.000 0.805 49 A HN 0.655 nan 8.150 nan 0.000 0.460 50 F N -5.273 114.812 119.950 0.224 0.000 2.799 50 F HA 0.575 5.102 4.527 0.000 0.000 0.316 50 F C -3.422 172.466 175.800 0.147 0.000 1.155 50 F CA -2.633 55.442 58.000 0.125 0.000 0.916 50 F CB 0.440 39.427 39.000 -0.022 0.000 1.294 50 F HN -0.296 nan 8.300 nan 0.000 0.447 51 P HA 0.103 nan 4.420 nan 0.000 0.268 51 P C -0.301 177.185 177.300 0.309 0.000 1.205 51 P CA -0.050 63.130 63.100 0.133 0.000 0.771 51 P CB 1.387 32.866 31.700 -0.369 0.000 0.858 52 V N 4.216 124.290 119.914 0.267 0.000 2.599 52 V HA -0.000 4.120 4.120 0.000 0.000 0.300 52 V C 0.302 176.531 176.094 0.226 0.000 1.034 52 V CA 0.145 62.604 62.300 0.264 0.000 1.115 52 V CB -0.685 31.245 31.823 0.180 0.000 0.934 52 V HN 0.454 nan 8.190 nan 0.000 0.485 53 N N 6.491 125.339 118.700 0.247 0.000 2.455 53 N HA 0.434 5.174 4.740 0.000 0.000 0.280 53 N C -1.050 174.562 175.510 0.170 0.000 1.055 53 N CA -0.475 52.682 53.050 0.180 0.000 0.961 53 N CB 1.335 39.907 38.487 0.141 0.000 1.121 53 N HN 0.577 nan 8.380 nan 0.000 0.476 54 L N 2.276 123.620 121.223 0.203 0.000 2.454 54 L HA 0.292 4.632 4.340 0.000 0.000 0.258 54 L C -0.656 176.288 176.870 0.125 0.000 1.025 54 L CA -0.447 54.482 54.840 0.149 0.000 0.901 54 L CB 1.228 43.375 42.059 0.148 0.000 1.210 54 L HN 0.367 nan 8.230 nan 0.000 0.457 55 S N 3.509 119.251 115.700 0.070 0.000 2.437 55 S HA 0.650 5.120 4.470 0.000 0.000 0.305 55 S C -0.187 174.394 174.600 -0.031 0.000 1.109 55 S CA -0.454 57.755 58.200 0.015 0.000 1.099 55 S CB 1.861 65.108 63.200 0.078 0.000 1.004 55 S HN 0.329 nan 8.310 nan 0.000 0.475 56 I N 3.435 123.947 120.570 -0.097 0.000 2.412 56 I HA 0.315 4.485 4.170 0.000 0.000 0.296 56 I C 0.487 176.590 176.117 -0.024 0.000 0.987 56 I CA -0.498 60.768 61.300 -0.057 0.000 1.180 56 I CB 1.087 39.025 38.000 -0.103 0.000 1.340 56 I HN 0.631 nan 8.210 nan 0.000 0.455 57 N N 4.021 122.747 118.700 0.043 0.000 1.156 57 N HA -0.322 4.418 4.740 0.000 0.000 0.125 57 N C 1.377 176.876 175.510 -0.018 0.000 0.726 57 N CA 1.799 54.871 53.050 0.038 0.000 0.887 57 N CB -0.635 37.875 38.487 0.038 0.000 1.163 57 N HN 0.804 nan 8.380 nan 0.000 0.564 58 E N 1.659 121.840 120.200 -0.031 0.000 2.284 58 E HA -0.188 4.162 4.350 0.000 0.000 0.200 58 E C 0.619 177.201 176.600 -0.030 0.000 1.008 58 E CA 1.183 57.561 56.400 -0.037 0.000 0.829 58 E CB -0.479 29.202 29.700 -0.031 0.000 0.744 58 E HN 0.688 nan 8.360 nan 0.000 0.491 59 I N 1.896 122.450 120.570 -0.027 0.000 2.421 59 I HA 0.023 4.193 4.170 0.000 0.000 0.291 59 I C 1.447 177.567 176.117 0.005 0.000 1.089 59 I CA 0.049 61.339 61.300 -0.018 0.000 1.354 59 I CB 1.179 39.160 38.000 -0.033 0.000 1.413 59 I HN 0.065 nan 8.210 nan 0.000 0.513 60 A N 5.727 128.541 122.820 -0.009 0.000 1.898 60 A HA 0.481 4.801 4.320 0.000 0.000 0.214 60 A C 1.053 178.690 177.584 0.090 0.000 1.183 60 A CA 1.314 53.374 52.037 0.038 0.000 0.622 60 A CB 0.065 18.995 19.000 -0.116 0.000 0.824 60 A HN 0.800 nan 8.150 nan 0.000 0.444 61 A N -4.351 118.456 122.820 -0.022 0.000 2.483 61 A HA 0.532 4.852 4.320 0.000 0.000 0.294 61 A C -0.191 177.422 177.584 0.048 0.000 1.077 61 A CA 0.020 52.067 52.037 0.017 0.000 0.633 61 A CB -0.142 18.802 19.000 -0.094 0.000 1.318 61 A HN 0.862 nan 8.150 nan 0.000 0.455 62 H N -2.652 116.406 119.070 -0.020 0.000 2.931 62 H HA -0.161 4.395 4.556 0.000 0.000 0.290 62 H C -1.001 174.315 175.328 -0.019 0.000 1.264 62 H CA 1.643 57.645 56.048 -0.078 0.000 1.140 62 H CB -2.050 27.646 29.762 -0.109 0.000 1.343 62 H HN 0.846 nan 8.280 nan 0.000 0.403 63 Y N 0.185 120.521 120.300 0.059 0.000 2.331 63 Y HA 0.518 5.068 4.550 0.000 0.000 0.334 63 Y C -0.190 175.734 175.900 0.041 0.000 0.960 63 Y CA -0.458 57.666 58.100 0.039 0.000 1.130 63 Y CB 1.685 40.171 38.460 0.043 0.000 1.164 63 Y HN 0.213 nan 8.280 nan 0.000 0.458 64 T N 8.945 123.329 114.554 -0.283 0.000 2.928 64 T HA 0.484 4.834 4.350 0.000 0.000 0.296 64 T C -2.892 171.710 174.700 -0.164 0.000 1.000 64 T CA -2.069 59.988 62.100 -0.072 0.000 0.989 64 T CB 1.146 69.966 68.868 -0.080 0.000 1.005 64 T HN 0.403 nan 8.240 nan 0.000 0.442 65 P HA 0.247 nan 4.420 nan 0.000 0.271 65 P C -1.277 176.096 177.300 0.121 0.000 1.238 65 P CA 0.076 63.219 63.100 0.072 0.000 0.794 65 P CB 0.185 31.933 31.700 0.080 0.000 0.959 66 Y N -2.967 117.392 120.300 0.099 0.000 2.669 66 Y HA 0.590 5.140 4.550 0.000 0.000 0.335 66 Y C -0.276 175.717 175.900 0.155 0.000 1.116 66 Y CA -1.729 56.468 58.100 0.162 0.000 1.081 66 Y CB 0.584 39.193 38.460 0.248 0.000 1.297 66 Y HN -0.054 nan 8.280 nan 0.000 0.484 67 K N 1.174 121.777 120.400 0.339 0.000 2.447 67 K HA 0.310 4.630 4.320 0.000 0.000 0.281 67 K C 0.892 177.643 176.600 0.251 0.000 1.031 67 K CA 1.037 57.454 56.287 0.216 0.000 1.019 67 K CB 0.176 32.800 32.500 0.205 0.000 0.918 67 K HN 1.184 nan 8.250 nan 0.000 0.476 68 G N 2.305 111.161 108.800 0.094 0.000 2.176 68 G HA2 -0.246 3.714 3.960 0.000 0.000 0.253 68 G HA3 -0.246 3.714 3.960 0.000 0.000 0.253 68 G C -0.056 174.831 174.900 -0.022 0.000 0.979 68 G CA 0.197 45.354 45.100 0.096 0.000 0.641 68 G HN 0.630 nan 8.290 nan 0.000 0.530 69 D N 1.258 121.445 120.400 -0.355 0.000 2.358 69 D HA 0.427 5.067 4.640 0.000 0.000 0.258 69 D C 1.839 178.016 176.300 -0.206 0.000 1.223 69 D CA 0.712 54.347 54.000 -0.609 0.000 0.886 69 D CB 0.814 40.950 40.800 -1.106 0.000 1.120 69 D HN 0.324 nan 8.370 nan 0.000 0.482 70 T N -0.224 114.277 114.554 -0.089 0.000 3.107 70 T HA 0.044 4.395 4.350 0.000 0.000 0.249 70 T C 0.777 175.463 174.700 -0.024 0.000 1.096 70 T CA -0.325 61.756 62.100 -0.030 0.000 1.012 70 T CB -0.363 68.508 68.868 0.006 0.000 0.977 70 T HN 0.271 nan 8.240 nan 0.000 0.527 71 T N 2.665 117.201 114.554 -0.030 0.000 2.866 71 T HA 0.303 4.653 4.350 0.000 0.000 0.293 71 T C -0.252 174.432 174.700 -0.027 0.000 1.005 71 T CA -0.073 62.011 62.100 -0.025 0.000 1.162 71 T CB 0.763 69.611 68.868 -0.033 0.000 0.968 71 T HN 0.304 nan 8.240 nan 0.000 0.530 72 V N 5.478 125.377 119.914 -0.026 0.000 2.709 72 V HA 0.498 4.618 4.120 0.000 0.000 0.308 72 V C -0.693 175.386 176.094 -0.026 0.000 1.062 72 V CA -1.167 61.120 62.300 -0.020 0.000 0.901 72 V CB 1.816 33.631 31.823 -0.013 0.000 1.003 72 V HN 0.684 nan 8.190 nan 0.000 0.425 73 L N 6.830 128.038 121.223 -0.024 0.000 2.453 73 L HA 0.402 4.742 4.340 0.000 0.000 0.272 73 L C 0.335 177.190 176.870 -0.026 0.000 1.182 73 L CA 0.753 55.576 54.840 -0.029 0.000 0.858 73 L CB 0.555 42.599 42.059 -0.025 0.000 1.120 73 L HN 0.796 nan 8.230 nan 0.000 0.474 74 K N 2.070 122.452 120.400 -0.030 0.000 2.477 74 K HA 0.440 4.760 4.320 0.000 0.000 0.255 74 K C -0.799 175.778 176.600 -0.038 0.000 0.952 74 K CA -0.954 55.317 56.287 -0.027 0.000 0.826 74 K CB 1.546 34.034 32.500 -0.019 0.000 1.331 74 K HN 0.417 nan 8.250 nan 0.000 0.437 75 E N 0.593 120.771 120.200 -0.037 0.000 2.585 75 E HA 0.016 4.366 4.350 0.000 0.000 0.252 75 E C 0.509 177.074 176.600 -0.058 0.000 0.981 75 E CA 1.692 58.063 56.400 -0.049 0.000 0.943 75 E CB -0.222 29.456 29.700 -0.036 0.000 0.923 75 E HN 0.857 nan 8.360 nan 0.000 0.486 76 G N 4.160 112.898 108.800 -0.102 0.000 2.253 76 G HA2 -0.210 3.750 3.960 0.000 0.000 0.209 76 G HA3 -0.210 3.750 3.960 0.000 0.000 0.209 76 G C -0.297 174.495 174.900 -0.179 0.000 0.997 76 G CA -0.056 44.963 45.100 -0.135 0.000 0.640 76 G HN 0.646 nan 8.290 nan 0.000 0.496 77 D N 0.660 120.993 120.400 -0.112 0.000 2.450 77 D HA 0.342 4.982 4.640 0.000 0.000 0.247 77 D C -0.044 176.187 176.300 -0.115 0.000 1.162 77 D CA 0.273 54.241 54.000 -0.052 0.000 0.879 77 D CB 0.158 40.934 40.800 -0.041 0.000 1.163 77 D HN 0.298 nan 8.370 nan 0.000 0.472 78 Y N 2.427 122.702 120.300 -0.042 0.000 2.636 78 Y HA 0.199 4.749 4.550 0.000 0.000 0.341 78 Y C 0.347 176.208 175.900 -0.065 0.000 1.169 78 Y CA -0.687 57.383 58.100 -0.051 0.000 1.498 78 Y CB 0.172 38.605 38.460 -0.046 0.000 1.362 78 Y HN 0.230 nan 8.280 nan 0.000 0.494 79 L N 4.039 125.270 121.223 0.013 0.000 2.275 79 L HA 0.480 4.820 4.340 0.000 0.000 0.288 79 L C -0.877 175.963 176.870 -0.051 0.000 1.046 79 L CA -0.801 54.028 54.840 -0.019 0.000 0.805 79 L CB 0.655 42.692 42.059 -0.038 0.000 1.193 79 L HN 0.230 nan 8.230 nan 0.000 0.426 80 K N 6.187 126.561 120.400 -0.042 0.000 2.281 80 K HA 0.479 4.799 4.320 0.000 0.000 0.272 80 K C -0.843 175.733 176.600 -0.041 0.000 1.048 80 K CA 0.077 56.312 56.287 -0.086 0.000 0.898 80 K CB 0.842 33.310 32.500 -0.053 0.000 1.128 80 K HN 0.553 nan 8.250 nan 0.000 0.460 81 I N 2.591 123.118 120.570 -0.072 0.000 2.282 81 I HA 0.098 4.268 4.170 0.000 0.000 0.290 81 I C -0.199 175.923 176.117 0.009 0.000 1.090 81 I CA -0.432 60.861 61.300 -0.011 0.000 1.231 81 I CB 0.616 38.602 38.000 -0.022 0.000 1.434 81 I HN 0.443 nan 8.210 nan 0.000 0.487 82 D N 6.723 127.173 120.400 0.084 0.000 2.467 82 D HA 0.256 4.896 4.640 0.000 0.000 0.220 82 D C -0.467 176.035 176.300 0.337 0.000 1.103 82 D CA -0.194 53.905 54.000 0.165 0.000 0.886 82 D CB 1.165 42.055 40.800 0.151 0.000 1.025 82 D HN 0.069 nan 8.370 nan 0.000 0.514 83 V N 2.200 122.260 119.914 0.244 0.000 2.539 83 V HA 0.796 4.916 4.120 0.000 0.000 0.292 83 V C 0.995 177.113 176.094 0.040 0.000 1.045 83 V CA -0.699 61.684 62.300 0.140 0.000 0.945 83 V CB 1.793 33.649 31.823 0.055 0.000 0.993 83 V HN 0.586 nan 8.190 nan 0.000 0.464 84 G N 2.622 111.101 108.800 -0.536 0.000 2.707 84 G HA2 0.654 4.614 3.960 0.000 0.000 0.299 84 G HA3 0.654 4.614 3.960 0.000 0.000 0.299 84 G C -1.573 173.027 174.900 -0.501 0.000 1.442 84 G CA -0.388 44.138 45.100 -0.957 0.000 1.009 84 G HN 0.570 nan 8.290 nan 0.000 0.515 85 V N 3.494 123.281 119.914 -0.211 0.000 2.841 85 V HA 0.660 4.780 4.120 0.000 0.000 0.310 85 V C -0.801 175.301 176.094 0.013 0.000 1.090 85 V CA -0.924 61.319 62.300 -0.095 0.000 0.930 85 V CB 2.125 33.907 31.823 -0.068 0.000 1.014 85 V HN 1.041 nan 8.190 nan 0.000 0.425 86 H N 4.119 123.159 119.070 -0.051 0.000 2.865 86 H HA 0.587 5.143 4.556 0.000 0.000 0.362 86 H C -2.124 173.192 175.328 -0.019 0.000 1.114 86 H CA -1.078 54.945 56.048 -0.041 0.000 1.208 86 H CB 2.185 31.897 29.762 -0.085 0.000 1.727 86 H HN 0.450 nan 8.280 nan 0.000 0.534 87 I N 4.053 124.649 120.570 0.043 0.000 2.371 87 I HA 0.097 4.267 4.170 0.000 0.000 0.282 87 I C -0.113 176.117 176.117 0.189 0.000 1.031 87 I CA -0.092 61.232 61.300 0.039 0.000 1.180 87 I CB 0.444 38.480 38.000 0.059 0.000 1.336 87 I HN 0.793 nan 8.210 nan 0.000 0.467 88 D N 5.459 125.962 120.400 0.171 0.000 2.911 88 D HA -0.201 4.439 4.640 0.000 0.000 0.227 88 D C 1.236 177.415 176.300 -0.201 0.000 1.164 88 D CA 1.503 55.619 54.000 0.194 0.000 0.782 88 D CB -0.889 40.058 40.800 0.245 0.000 1.094 88 D HN 1.074 nan 8.370 nan 0.000 0.425 89 G N -1.306 107.202 108.800 -0.485 0.000 2.238 89 G HA2 -0.292 3.668 3.960 0.000 0.000 0.217 89 G HA3 -0.292 3.668 3.960 0.000 0.000 0.217 89 G C 0.155 174.518 174.900 -0.896 0.000 0.996 89 G CA -0.144 43.918 45.100 -1.730 0.000 0.632 89 G HN 0.298 nan 8.290 nan 0.000 0.503 90 F N 2.017 121.835 119.950 -0.220 0.000 2.438 90 F HA 0.623 5.150 4.527 0.000 0.000 0.360 90 F C 1.114 176.898 175.800 -0.027 0.000 1.118 90 F CA -0.520 57.420 58.000 -0.099 0.000 1.164 90 F CB 0.566 39.531 39.000 -0.060 0.000 1.131 90 F HN -0.003 nan 8.300 nan 0.000 0.527 91 I N 2.763 123.389 120.570 0.093 0.000 2.677 91 I HA 0.638 4.808 4.170 0.000 0.000 0.305 91 I C -0.021 176.159 176.117 0.105 0.000 0.988 91 I CA -0.807 60.550 61.300 0.095 0.000 1.260 91 I CB 1.515 39.554 38.000 0.066 0.000 1.410 91 I HN 0.612 nan 8.210 nan 0.000 0.523 92 A N 3.293 126.170 122.820 0.096 0.000 2.411 92 A HA 0.505 4.825 4.320 0.000 0.000 0.285 92 A C -1.447 176.211 177.584 0.124 0.000 1.129 92 A CA -0.431 51.663 52.037 0.095 0.000 0.736 92 A CB 0.945 19.984 19.000 0.065 0.000 1.186 92 A HN 0.624 nan 8.150 nan 0.000 0.445 93 D N 1.741 122.245 120.400 0.173 0.000 2.471 93 D HA 0.638 5.278 4.640 0.000 0.000 0.245 93 D C -0.607 175.815 176.300 0.204 0.000 1.116 93 D CA 0.325 54.488 54.000 0.273 0.000 0.853 93 D CB 1.550 42.539 40.800 0.316 0.000 1.123 93 D HN 0.431 nan 8.370 nan 0.000 0.540 94 T N 1.431 116.102 114.554 0.195 0.000 2.900 94 T HA 0.845 5.195 4.350 0.000 0.000 0.303 94 T C -1.782 172.955 174.700 0.063 0.000 1.142 94 T CA -0.334 61.832 62.100 0.110 0.000 1.007 94 T CB 1.227 70.174 68.868 0.131 0.000 1.156 94 T HN 0.494 nan 8.240 nan 0.000 0.490 95 A N 1.745 124.531 122.820 -0.055 0.000 2.612 95 A HA 0.864 5.184 4.320 0.000 0.000 0.293 95 A C -1.052 176.367 177.584 -0.275 0.000 1.075 95 A CA -0.337 51.630 52.037 -0.118 0.000 0.680 95 A CB 1.276 20.203 19.000 -0.120 0.000 1.279 95 A HN 1.778 nan 8.150 nan 0.000 0.411 96 V N -2.191 117.506 119.914 -0.363 0.000 3.114 96 V HA 0.941 5.061 4.120 0.000 0.000 0.308 96 V C -0.607 175.089 176.094 -0.664 0.000 1.168 96 V CA -0.597 61.291 62.300 -0.686 0.000 1.015 96 V CB 1.516 33.140 31.823 -0.332 0.000 1.050 96 V HN 0.986 nan 8.190 nan 0.000 0.433 97 T N 2.498 116.471 114.554 -0.969 0.000 2.792 97 T HA 0.730 5.080 4.350 0.000 0.000 0.280 97 T C -0.455 174.110 174.700 -0.225 0.000 0.990 97 T CA -0.342 61.469 62.100 -0.481 0.000 0.960 97 T CB 1.292 69.910 68.868 -0.417 0.000 0.939 97 T HN 1.599 nan 8.240 nan 0.000 0.439 98 V N 1.710 121.547 119.914 -0.129 0.000 2.531 98 V HA 0.656 4.776 4.120 0.000 0.000 0.301 98 V C -0.292 175.725 176.094 -0.128 0.000 1.034 98 V CA -1.333 60.916 62.300 -0.086 0.000 0.865 98 V CB 1.682 33.463 31.823 -0.071 0.000 0.995 98 V HN 0.832 nan 8.190 nan 0.000 0.424 99 R N 3.820 124.213 120.500 -0.179 0.000 2.308 99 R HA 0.489 4.829 4.340 0.000 0.000 0.325 99 R C -0.511 175.673 176.300 -0.194 0.000 1.161 99 R CA -0.421 55.485 56.100 -0.322 0.000 1.022 99 R CB 0.779 30.814 30.300 -0.443 0.000 1.091 99 R HN 0.830 nan 8.270 nan 0.000 0.497 100 V N 4.712 124.529 119.914 -0.161 0.000 2.555 100 V HA -0.061 4.059 4.120 0.000 0.000 0.299 100 V C 1.516 177.555 176.094 -0.091 0.000 1.012 100 V CA 1.649 63.888 62.300 -0.100 0.000 1.180 100 V CB 0.480 32.254 31.823 -0.081 0.000 0.887 100 V HN 1.154 nan 8.190 nan 0.000 0.476 101 G N 4.054 112.815 108.800 -0.065 0.000 2.155 101 G HA2 -0.277 3.683 3.960 0.000 0.000 0.257 101 G HA3 -0.277 3.683 3.960 0.000 0.000 0.257 101 G C -0.092 174.776 174.900 -0.054 0.000 0.983 101 G CA 0.787 45.857 45.100 -0.050 0.000 0.676 101 G HN 0.596 nan 8.290 nan 0.000 0.528 102 M N -1.023 118.534 119.600 -0.072 0.000 2.744 102 M HA 0.562 5.042 4.480 0.000 0.000 0.283 102 M C -0.467 175.797 176.300 -0.060 0.000 1.275 102 M CA -1.044 54.214 55.300 -0.070 0.000 0.796 102 M CB 1.480 34.018 32.600 -0.103 0.000 1.739 102 M HN -0.040 nan 8.290 nan 0.000 0.454 103 E N 1.122 121.296 120.200 -0.043 0.000 2.250 103 E HA 0.232 4.582 4.350 0.000 0.000 0.265 103 E C -0.965 175.624 176.600 -0.018 0.000 1.033 103 E CA -0.516 55.871 56.400 -0.021 0.000 0.888 103 E CB 1.090 30.785 29.700 -0.007 0.000 1.151 103 E HN 0.535 nan 8.360 nan 0.000 0.412 104 E N 1.654 121.859 120.200 0.009 0.000 2.452 104 E HA -0.063 4.287 4.350 0.000 0.000 0.261 104 E C -0.580 176.044 176.600 0.039 0.000 0.987 104 E CA 0.030 56.451 56.400 0.036 0.000 0.926 104 E CB 0.486 30.215 29.700 0.048 0.000 0.934 104 E HN 0.398 nan 8.360 nan 0.000 0.452 105 D N 2.597 123.037 120.400 0.067 0.000 2.621 105 D HA 0.099 4.739 4.640 0.000 0.000 0.255 105 D C 0.425 176.771 176.300 0.077 0.000 1.122 105 D CA -0.450 53.602 54.000 0.086 0.000 1.096 105 D CB 0.452 41.332 40.800 0.133 0.000 1.282 105 D HN 0.349 nan 8.370 nan 0.000 0.619 106 E N -0.481 119.783 120.200 0.106 0.000 2.033 106 E HA -0.116 4.234 4.350 0.000 0.000 0.199 106 E C 1.774 178.312 176.600 -0.104 0.000 1.011 106 E CA 1.214 57.696 56.400 0.136 0.000 0.815 106 E CB -0.530 29.385 29.700 0.359 0.000 0.755 106 E HN 0.417 nan 8.360 nan 0.000 0.451 107 L N 0.276 121.266 121.223 -0.389 0.000 2.021 107 L HA -0.259 4.081 4.340 0.000 0.000 0.215 107 L C 2.124 178.746 176.870 -0.413 0.000 1.074 107 L CA 2.012 56.267 54.840 -0.975 0.000 0.760 107 L CB -0.429 41.247 42.059 -0.638 0.000 0.889 107 L HN 0.231 nan 8.230 nan 0.000 0.433 108 M N -1.202 118.349 119.600 -0.082 0.000 2.117 108 M HA -0.214 4.266 4.480 0.000 0.000 0.262 108 M C 2.257 178.561 176.300 0.007 0.000 1.065 108 M CA 2.019 57.400 55.300 0.135 0.000 1.114 108 M CB -0.550 32.201 32.600 0.251 0.000 1.361 108 M HN 0.370 nan 8.290 nan 0.000 0.408 109 E N 0.719 120.880 120.200 -0.065 0.000 2.118 109 E HA -0.204 4.146 4.350 0.000 0.000 0.195 109 E C 1.971 178.487 176.600 -0.139 0.000 0.992 109 E CA 1.339 57.666 56.400 -0.123 0.000 0.804 109 E CB 0.028 29.704 29.700 -0.040 0.000 0.741 109 E HN 0.479 nan 8.360 nan 0.000 0.458 110 A N 1.197 123.958 122.820 -0.098 0.000 1.883 110 A HA -0.154 4.166 4.320 0.000 0.000 0.217 110 A C 2.409 179.954 177.584 -0.066 0.000 1.186 110 A CA 2.007 54.020 52.037 -0.039 0.000 0.624 110 A CB -0.879 18.105 19.000 -0.027 0.000 0.822 110 A HN 0.424 nan 8.150 nan 0.000 0.444 111 A N -0.600 122.173 122.820 -0.079 0.000 1.898 111 A HA -0.136 4.184 4.320 0.000 0.000 0.216 111 A C 2.184 179.680 177.584 -0.147 0.000 1.181 111 A CA 1.884 53.915 52.037 -0.010 0.000 0.620 111 A CB -0.422 18.687 19.000 0.183 0.000 0.819 111 A HN 0.490 nan 8.150 nan 0.000 0.442 112 K N -0.540 119.540 120.400 -0.533 0.000 2.025 112 K HA -0.155 4.165 4.320 0.000 0.000 0.207 112 K C 1.739 178.116 176.600 -0.373 0.000 1.049 112 K CA 1.483 57.229 56.287 -0.902 0.000 0.933 112 K CB -0.160 31.558 32.500 -1.303 0.000 0.714 112 K HN 0.315 nan 8.250 nan 0.000 0.438 113 E N 0.413 120.462 120.200 -0.251 0.000 2.150 113 E HA -0.113 4.237 4.350 0.000 0.000 0.193 113 E C 1.808 178.364 176.600 -0.074 0.000 0.985 113 E CA 0.939 57.263 56.400 -0.128 0.000 0.814 113 E CB -0.173 29.477 29.700 -0.083 0.000 0.752 113 E HN 0.397 nan 8.360 nan 0.000 0.466 114 A N 1.033 123.814 122.820 -0.066 0.000 1.902 114 A HA -0.156 4.164 4.320 0.000 0.000 0.217 114 A C 2.213 179.791 177.584 -0.011 0.000 1.181 114 A CA 1.217 53.243 52.037 -0.019 0.000 0.623 114 A CB -0.527 18.474 19.000 0.002 0.000 0.818 114 A HN 0.261 nan 8.150 nan 0.000 0.443 115 L N 0.510 121.717 121.223 -0.027 0.000 2.027 115 L HA -0.145 4.195 4.340 0.000 0.000 0.206 115 L C 1.833 178.717 176.870 0.023 0.000 1.074 115 L CA 2.268 57.114 54.840 0.010 0.000 0.745 115 L CB -0.944 41.122 42.059 0.012 0.000 0.898 115 L HN 0.328 nan 8.230 nan 0.000 0.433 116 N N 0.271 118.967 118.700 -0.006 0.000 2.104 116 N HA -0.153 4.587 4.740 0.000 0.000 0.190 116 N C 1.828 177.338 175.510 0.000 0.000 1.024 116 N CA 1.597 54.648 53.050 0.002 0.000 0.853 116 N CB -0.525 37.946 38.487 -0.027 0.000 1.008 116 N HN 0.537 nan 8.380 nan 0.000 0.424 117 A N 1.027 123.843 122.820 -0.007 0.000 1.877 117 A HA 0.002 4.322 4.320 0.000 0.000 0.216 117 A C 2.395 179.981 177.584 0.004 0.000 1.186 117 A CA 2.056 54.091 52.037 -0.003 0.000 0.620 117 A CB -0.944 18.054 19.000 -0.003 0.000 0.822 117 A HN 0.319 nan 8.150 nan 0.000 0.443 118 A N -0.113 122.714 122.820 0.010 0.000 1.877 118 A HA -0.107 4.213 4.320 0.000 0.000 0.216 118 A C 2.128 179.717 177.584 0.009 0.000 1.186 118 A CA 1.616 53.660 52.037 0.013 0.000 0.620 118 A CB -0.634 18.379 19.000 0.022 0.000 0.822 118 A HN 0.505 nan 8.150 nan 0.000 0.443 119 I N 0.665 121.246 120.570 0.019 0.000 2.394 119 I HA -0.216 3.954 4.170 0.000 0.000 0.251 119 I C 2.740 178.859 176.117 0.004 0.000 1.136 119 I CA 1.483 62.793 61.300 0.017 0.000 1.425 119 I CB -0.205 37.812 38.000 0.029 0.000 1.079 119 I HN 0.525 nan 8.210 nan 0.000 0.425 120 S N 0.471 116.172 115.700 0.002 0.000 2.453 120 S HA -0.084 4.387 4.470 0.000 0.000 0.231 120 S C 1.752 176.349 174.600 -0.005 0.000 1.005 120 S CA 0.981 59.179 58.200 -0.003 0.000 0.949 120 S CB -0.461 62.736 63.200 -0.005 0.000 0.774 120 S HN 0.421 nan 8.310 nan 0.000 0.510 121 V N -1.910 118.001 119.914 -0.005 0.000 3.621 121 V HA 0.623 4.743 4.120 0.000 0.000 0.263 121 V C 0.963 177.049 176.094 -0.013 0.000 1.272 121 V CA -0.091 62.204 62.300 -0.008 0.000 1.080 121 V CB -0.887 30.933 31.823 -0.005 0.000 0.816 121 V HN 0.542 nan 8.190 nan 0.000 0.451 122 A N 1.448 124.258 122.820 -0.015 0.000 2.545 122 A HA 0.624 4.944 4.320 0.000 0.000 0.253 122 A C 0.259 177.833 177.584 -0.016 0.000 1.074 122 A CA 0.456 52.477 52.037 -0.026 0.000 0.760 122 A CB -0.237 18.750 19.000 -0.021 0.000 1.005 122 A HN 0.730 nan 8.150 nan 0.000 0.506 123 R N 1.040 121.527 120.500 -0.021 0.000 2.690 123 R HA 0.550 4.890 4.340 0.000 0.000 0.269 123 R C -0.626 175.665 176.300 -0.014 0.000 1.037 123 R CA 0.230 56.324 56.100 -0.010 0.000 0.877 123 R CB 1.248 31.542 30.300 -0.011 0.000 1.255 123 R HN 1.160 nan 8.270 nan 0.000 0.467 124 A N 1.198 124.016 122.820 -0.002 0.000 2.492 124 A HA 0.460 4.780 4.320 0.000 0.000 0.254 124 A C 1.147 178.718 177.584 -0.023 0.000 1.091 124 A CA 1.170 53.203 52.037 -0.005 0.000 0.768 124 A CB -0.465 18.540 19.000 0.008 0.000 1.028 124 A HN 1.394 nan 8.150 nan 0.000 0.498 125 G N 1.235 110.008 108.800 -0.045 0.000 2.194 125 G HA2 -0.149 3.811 3.960 0.000 0.000 0.236 125 G HA3 -0.149 3.811 3.960 0.000 0.000 0.236 125 G C 0.152 175.019 174.900 -0.055 0.000 0.987 125 G CA 0.023 45.092 45.100 -0.052 0.000 0.635 125 G HN 1.341 nan 8.290 nan 0.000 0.520 126 V N 1.475 121.356 119.914 -0.055 0.000 2.567 126 V HA 0.454 4.574 4.120 0.000 0.000 0.289 126 V C 0.553 176.607 176.094 -0.068 0.000 1.049 126 V CA -0.615 61.656 62.300 -0.048 0.000 0.969 126 V CB 1.668 33.468 31.823 -0.038 0.000 0.995 126 V HN 0.367 nan 8.190 nan 0.000 0.471 127 E N 3.092 123.264 120.200 -0.046 0.000 2.313 127 E HA 0.274 4.624 4.350 0.000 0.000 0.276 127 E C 0.848 177.429 176.600 -0.032 0.000 1.031 127 E CA -0.339 56.035 56.400 -0.042 0.000 0.857 127 E CB 1.549 31.236 29.700 -0.021 0.000 1.040 127 E HN 0.534 nan 8.360 nan 0.000 0.408 128 I N 3.265 123.818 120.570 -0.028 0.000 2.300 128 I HA -0.379 3.791 4.170 0.000 0.000 0.252 128 I C 2.367 178.458 176.117 -0.043 0.000 1.119 128 I CA 1.563 62.831 61.300 -0.052 0.000 1.384 128 I CB -0.327 37.659 38.000 -0.023 0.000 1.062 128 I HN 0.550 nan 8.210 nan 0.000 0.426 129 K N 0.166 120.534 120.400 -0.054 0.000 2.280 129 K HA -0.184 4.136 4.320 0.000 0.000 0.202 129 K C 1.598 178.271 176.600 0.121 0.000 1.047 129 K CA 1.092 57.334 56.287 -0.076 0.000 0.942 129 K CB -0.228 32.111 32.500 -0.268 0.000 0.739 129 K HN 0.229 nan 8.250 nan 0.000 0.457 130 E N 1.307 121.565 120.200 0.097 0.000 2.106 130 E HA -0.108 4.242 4.350 0.000 0.000 0.192 130 E C 2.011 178.653 176.600 0.070 0.000 0.984 130 E CA 0.858 57.320 56.400 0.104 0.000 0.806 130 E CB -0.245 29.483 29.700 0.046 0.000 0.750 130 E HN 0.245 nan 8.360 nan 0.000 0.458 131 L N 0.241 121.483 121.223 0.031 0.000 2.056 131 L HA -0.063 4.277 4.340 0.000 0.000 0.207 131 L C 2.371 179.267 176.870 0.043 0.000 1.078 131 L CA 1.851 56.700 54.840 0.015 0.000 0.749 131 L CB -1.054 40.990 42.059 -0.025 0.000 0.901 131 L HN 0.181 nan 8.230 nan 0.000 0.433 132 G N -0.941 107.894 108.800 0.059 0.000 2.418 132 G HA2 -0.314 3.646 3.960 0.000 0.000 0.217 132 G HA3 -0.314 3.646 3.960 0.000 0.000 0.217 132 G C 1.730 176.709 174.900 0.132 0.000 1.158 132 G CA 0.933 46.082 45.100 0.082 0.000 0.771 132 G HN 0.350 nan 8.290 nan 0.000 0.545 133 K N 0.527 121.040 120.400 0.189 0.000 2.002 133 K HA 0.032 4.352 4.320 0.000 0.000 0.209 133 K C 2.841 179.469 176.600 0.047 0.000 1.048 133 K CA 1.320 57.683 56.287 0.127 0.000 0.930 133 K CB -0.376 32.157 32.500 0.055 0.000 0.714 133 K HN 0.181 nan 8.250 nan 0.000 0.438 134 A N 1.412 124.255 122.820 0.040 0.000 1.883 134 A HA -0.179 4.141 4.320 0.000 0.000 0.217 134 A C 2.147 179.747 177.584 0.027 0.000 1.186 134 A CA 1.758 53.807 52.037 0.020 0.000 0.624 134 A CB -0.681 18.328 19.000 0.016 0.000 0.822 134 A HN 0.389 nan 8.150 nan 0.000 0.444 135 I N -0.889 119.705 120.570 0.041 0.000 2.142 135 I HA -0.267 3.903 4.170 0.000 0.000 0.240 135 I C 2.625 178.775 176.117 0.055 0.000 1.078 135 I CA 1.895 63.223 61.300 0.046 0.000 1.343 135 I CB -0.328 37.707 38.000 0.058 0.000 1.046 135 I HN 0.534 nan 8.210 nan 0.000 0.405 136 E N 0.936 121.174 120.200 0.064 0.000 2.110 136 E HA -0.245 4.105 4.350 0.000 0.000 0.193 136 E C 1.820 178.451 176.600 0.052 0.000 0.988 136 E CA 1.431 57.871 56.400 0.068 0.000 0.804 136 E CB 0.097 29.846 29.700 0.081 0.000 0.745 136 E HN 0.429 nan 8.360 nan 0.000 0.458 137 N N 0.573 119.294 118.700 0.034 0.000 2.270 137 N HA -0.110 4.631 4.740 0.000 0.000 0.181 137 N C 1.528 177.054 175.510 0.027 0.000 1.016 137 N CA 0.731 53.791 53.050 0.018 0.000 0.870 137 N CB -0.115 38.370 38.487 -0.003 0.000 0.979 137 N HN 0.169 nan 8.380 nan 0.000 0.431 138 E N 0.782 121.001 120.200 0.031 0.000 2.077 138 E HA -0.047 4.303 4.350 0.000 0.000 0.193 138 E C 2.098 178.739 176.600 0.069 0.000 0.989 138 E CA 0.545 56.966 56.400 0.034 0.000 0.800 138 E CB -0.154 29.558 29.700 0.020 0.000 0.746 138 E HN 0.412 nan 8.360 nan 0.000 0.452 139 I N 0.395 121.015 120.570 0.084 0.000 2.233 139 I HA -0.217 3.953 4.170 0.000 0.000 0.243 139 I C 2.606 178.819 176.117 0.161 0.000 1.093 139 I CA 0.908 62.293 61.300 0.142 0.000 1.380 139 I CB -0.165 37.909 38.000 0.123 0.000 1.067 139 I HN -0.018 nan 8.210 nan 0.000 0.413 140 R N 1.237 121.792 120.500 0.092 0.000 2.090 140 R HA -0.138 4.202 4.340 0.000 0.000 0.228 140 R C 2.241 178.550 176.300 0.015 0.000 1.110 140 R CA 1.158 57.289 56.100 0.051 0.000 0.973 140 R CB -0.227 30.093 30.300 0.034 0.000 0.869 140 R HN 0.427 nan 8.270 nan 0.000 0.440 141 K N 0.573 120.986 120.400 0.023 0.000 2.362 141 K HA -0.089 4.231 4.320 0.000 0.000 0.200 141 K C 1.463 178.059 176.600 -0.007 0.000 1.046 141 K CA 1.150 57.438 56.287 0.002 0.000 0.952 141 K CB 0.087 32.591 32.500 0.007 0.000 0.753 141 K HN 0.039 nan 8.250 nan 0.000 0.466 142 R N -0.063 120.452 120.500 0.026 0.000 2.334 142 R HA 0.079 4.419 4.340 0.000 0.000 0.216 142 R C 0.401 176.524 176.300 -0.294 0.000 0.905 142 R CA 0.519 56.633 56.100 0.025 0.000 1.064 142 R CB 0.638 31.104 30.300 0.278 0.000 1.046 142 R HN 0.553 nan 8.270 nan 0.000 0.508 143 G N 0.823 109.454 108.800 -0.281 0.000 2.132 143 G HA2 -0.266 3.694 3.960 0.000 0.000 0.234 143 G HA3 -0.266 3.694 3.960 0.000 0.000 0.234 143 G C -0.069 174.474 174.900 -0.595 0.000 0.989 143 G CA -0.160 44.678 45.100 -0.436 0.000 0.676 143 G HN 0.211 nan 8.290 nan 0.000 0.522 144 F N -0.448 119.504 119.950 0.003 0.000 2.557 144 F HA 0.788 5.315 4.527 0.000 0.000 0.336 144 F C 0.468 176.274 175.800 0.010 0.000 1.058 144 F CA -1.201 56.801 58.000 0.004 0.000 0.988 144 F CB 1.455 40.459 39.000 0.007 0.000 1.275 144 F HN -0.164 nan 8.300 nan 0.000 0.488 145 K N 2.116 122.648 120.400 0.221 0.000 2.274 145 K HA 0.426 4.746 4.320 0.000 0.000 0.262 145 K C -2.758 173.913 176.600 0.119 0.000 0.961 145 K CA -2.027 54.335 56.287 0.125 0.000 0.833 145 K CB 1.085 33.634 32.500 0.082 0.000 1.102 145 K HN 0.061 nan 8.250 nan 0.000 0.436 146 P HA 0.108 nan 4.420 nan 0.000 0.272 146 P C -0.375 176.976 177.300 0.085 0.000 1.223 146 P CA -0.158 63.006 63.100 0.106 0.000 0.784 146 P CB 0.534 32.292 31.700 0.096 0.000 0.923 147 I N 2.384 123.012 120.570 0.097 0.000 2.301 147 I HA 0.001 4.171 4.170 0.000 0.000 0.292 147 I C 1.842 177.965 176.117 0.010 0.000 1.046 147 I CA -0.417 60.900 61.300 0.028 0.000 1.282 147 I CB 1.146 39.131 38.000 -0.025 0.000 1.409 147 I HN 0.193 nan 8.210 nan 0.000 0.484 148 V N 3.303 123.215 119.914 -0.002 0.000 2.626 148 V HA -0.137 3.983 4.120 0.000 0.000 0.252 148 V C 1.285 177.364 176.094 -0.024 0.000 1.067 148 V CA 1.487 63.788 62.300 0.001 0.000 1.081 148 V CB -0.676 31.149 31.823 0.003 0.000 0.686 148 V HN 0.958 nan 8.190 nan 0.000 0.468 149 N N 0.428 119.089 118.700 -0.066 0.000 2.458 149 N HA 0.326 5.066 4.740 0.000 0.000 0.274 149 N C -0.566 174.852 175.510 -0.153 0.000 1.242 149 N CA -0.177 52.819 53.050 -0.090 0.000 0.904 149 N CB 0.478 38.909 38.487 -0.094 0.000 1.206 149 N HN 0.559 nan 8.380 nan 0.000 0.510 150 L N 0.596 121.726 121.223 -0.156 0.000 2.516 150 L HA 0.440 4.780 4.340 0.000 0.000 0.267 150 L C -0.997 175.862 176.870 -0.019 0.000 0.957 150 L CA -0.288 54.404 54.840 -0.246 0.000 0.860 150 L CB 1.928 43.577 42.059 -0.682 0.000 1.265 150 L HN 0.326 nan 8.230 nan 0.000 0.403 151 S N 1.299 117.055 115.700 0.092 0.000 2.656 151 S HA 0.752 5.222 4.470 0.000 0.000 0.273 151 S C -0.163 174.623 174.600 0.311 0.000 1.168 151 S CA -0.441 57.881 58.200 0.203 0.000 0.817 151 S CB 1.476 64.757 63.200 0.135 0.000 1.146 151 S HN 0.630 nan 8.310 nan 0.000 0.475 152 G N -0.200 108.757 108.800 0.260 0.000 2.684 152 G HA2 0.543 4.503 3.960 0.000 0.000 0.255 152 G HA3 0.543 4.503 3.960 0.000 0.000 0.255 152 G C -0.504 174.595 174.900 0.331 0.000 1.219 152 G CA -0.069 45.162 45.100 0.218 0.000 0.901 152 G HN 1.385 nan 8.290 nan 0.000 0.548 153 H N -2.968 116.264 119.070 0.269 0.000 3.060 153 H HA 0.501 5.057 4.556 0.000 0.000 0.330 153 H C -0.608 174.788 175.328 0.113 0.000 1.305 153 H CA -1.074 55.118 56.048 0.241 0.000 1.209 153 H CB 1.132 31.034 29.762 0.234 0.000 1.913 153 H HN 0.558 nan 8.280 nan 0.000 0.534 154 K N 1.672 122.028 120.400 -0.074 0.000 2.355 154 K HA 0.350 4.670 4.320 0.000 0.000 0.270 154 K C -0.797 175.622 176.600 -0.301 0.000 1.003 154 K CA -0.196 55.600 56.287 -0.820 0.000 0.957 154 K CB 0.471 32.463 32.500 -0.846 0.000 0.939 154 K HN 0.588 nan 8.250 nan 0.000 0.482 155 I N 3.087 123.458 120.570 -0.332 0.000 2.498 155 I HA 0.262 4.432 4.170 0.000 0.000 0.290 155 I C -0.556 175.496 176.117 -0.108 0.000 1.032 155 I CA -0.615 60.612 61.300 -0.120 0.000 1.073 155 I CB 2.130 40.099 38.000 -0.052 0.000 1.251 155 I HN 0.664 nan 8.210 nan 0.000 0.426 156 E N 3.863 124.022 120.200 -0.069 0.000 2.392 156 E HA 0.436 4.786 4.350 0.000 0.000 0.269 156 E C -0.780 175.755 176.600 -0.109 0.000 0.924 156 E CA -1.203 55.162 56.400 -0.059 0.000 0.784 156 E CB 2.306 31.982 29.700 -0.041 0.000 1.292 156 E HN 0.391 nan 8.360 nan 0.000 0.447 157 R N 1.309 121.689 120.500 -0.200 0.000 2.494 157 R HA -0.116 4.224 4.340 0.000 0.000 0.291 157 R C -0.678 175.509 176.300 -0.188 0.000 0.953 157 R CA 0.649 56.476 56.100 -0.455 0.000 1.098 157 R CB -0.135 29.810 30.300 -0.591 0.000 0.911 157 R HN 0.638 nan 8.270 nan 0.000 0.407 158 Y N 0.876 121.028 120.300 -0.247 0.000 3.721 158 Y HA -0.327 4.223 4.550 0.000 0.000 0.218 158 Y C -0.059 175.793 175.900 -0.079 0.000 1.188 158 Y CA 1.652 59.647 58.100 -0.176 0.000 1.607 158 Y CB -1.022 37.344 38.460 -0.156 0.000 1.496 158 Y HN 0.612 nan 8.280 nan 0.000 0.626 159 K N 0.145 120.566 120.400 0.034 0.000 2.803 159 K HA 0.308 4.628 4.320 0.000 0.000 0.229 159 K C 0.429 177.037 176.600 0.013 0.000 1.084 159 K CA -0.507 55.810 56.287 0.050 0.000 1.063 159 K CB 0.263 32.786 32.500 0.039 0.000 1.254 159 K HN 0.058 nan 8.250 nan 0.000 0.551 160 L N 2.457 123.687 121.223 0.012 0.000 1.990 160 L HA -0.106 4.234 4.340 0.000 0.000 0.213 160 L C 0.215 176.932 176.870 -0.256 0.000 1.072 160 L CA 1.987 56.764 54.840 -0.105 0.000 0.755 160 L CB -0.172 41.792 42.059 -0.158 0.000 0.889 160 L HN 0.606 nan 8.230 nan 0.000 0.432 161 H N -0.712 118.348 119.070 -0.017 0.000 2.623 161 H HA 0.428 4.984 4.556 0.000 0.000 0.299 161 H C 0.610 175.940 175.328 0.004 0.000 1.052 161 H CA 0.256 56.279 56.048 -0.042 0.000 1.231 161 H CB 1.166 30.846 29.762 -0.135 0.000 1.389 161 H HN 0.279 nan 8.280 nan 0.000 0.469 162 A N 2.096 124.956 122.820 0.068 0.000 2.251 162 A HA 0.273 4.593 4.320 0.000 0.000 0.209 162 A C 1.828 179.414 177.584 0.003 0.000 1.187 162 A CA 0.574 52.612 52.037 0.001 0.000 0.823 162 A CB -0.008 18.934 19.000 -0.097 0.000 0.846 162 A HN 0.921 nan 8.150 nan 0.000 0.486 163 G N -1.196 107.631 108.800 0.045 0.000 2.159 163 G HA2 -0.172 3.788 3.960 0.000 0.000 0.227 163 G HA3 -0.172 3.788 3.960 0.000 0.000 0.227 163 G C -0.039 174.871 174.900 0.017 0.000 0.986 163 G CA 0.138 45.258 45.100 0.032 0.000 0.651 163 G HN 0.496 nan 8.290 nan 0.000 0.523 164 I N 1.759 122.342 120.570 0.021 0.000 2.468 164 I HA 0.427 4.597 4.170 0.000 0.000 0.285 164 I C 0.016 176.251 176.117 0.196 0.000 1.039 164 I CA -0.661 60.662 61.300 0.038 0.000 1.074 164 I CB 2.024 39.950 38.000 -0.124 0.000 1.228 164 I HN 0.060 nan 8.210 nan 0.000 0.436 165 S N 6.369 122.169 115.700 0.167 0.000 2.687 165 S HA 0.623 5.093 4.470 0.000 0.000 0.283 165 S C -0.064 174.626 174.600 0.150 0.000 1.170 165 S CA -0.578 57.740 58.200 0.197 0.000 1.008 165 S CB 1.866 65.146 63.200 0.132 0.000 1.026 165 S HN 0.418 nan 8.310 nan 0.000 0.541 166 I N 2.940 123.597 120.570 0.146 0.000 2.621 166 I HA 0.262 4.432 4.170 0.000 0.000 0.276 166 I C -2.475 173.686 176.117 0.073 0.000 1.118 166 I CA -2.231 59.109 61.300 0.067 0.000 1.159 166 I CB 1.099 39.127 38.000 0.047 0.000 1.357 166 I HN 0.289 nan 8.210 nan 0.000 0.513 167 P HA 0.044 nan 4.420 nan 0.000 0.269 167 P C -0.167 177.169 177.300 0.061 0.000 1.217 167 P CA 0.164 63.292 63.100 0.046 0.000 0.783 167 P CB 0.675 32.377 31.700 0.002 0.000 0.898 168 N N -0.223 118.525 118.700 0.079 0.000 2.314 168 N HA 0.153 4.893 4.740 0.000 0.000 0.200 168 N C 0.221 175.781 175.510 0.083 0.000 1.135 168 N CA -0.133 52.974 53.050 0.095 0.000 0.835 168 N CB -0.333 38.233 38.487 0.131 0.000 0.989 168 N HN 0.452 nan 8.380 nan 0.000 0.478 169 I N -3.964 116.648 120.570 0.070 0.000 2.969 169 I HA 0.395 4.565 4.170 0.000 0.000 0.307 169 I C -1.141 175.029 176.117 0.089 0.000 1.149 169 I CA -1.426 59.925 61.300 0.085 0.000 1.008 169 I CB 1.292 39.334 38.000 0.070 0.000 1.232 169 I HN -0.179 nan 8.210 nan 0.000 0.435 170 Y N 3.954 124.253 120.300 -0.002 0.000 2.393 170 Y HA 0.509 5.059 4.550 0.000 0.000 0.338 170 Y C -0.405 175.481 175.900 -0.024 0.000 1.029 170 Y CA 0.010 58.100 58.100 -0.017 0.000 1.239 170 Y CB 0.620 39.075 38.460 -0.008 0.000 1.170 170 Y HN 0.516 nan 8.280 nan 0.000 0.515 171 R N 7.731 127.862 120.500 -0.615 0.000 2.480 171 R HA 0.247 4.587 4.340 0.000 0.000 0.306 171 R C -2.125 173.712 176.300 -0.771 0.000 0.958 171 R CA -1.974 53.804 56.100 -0.536 0.000 0.861 171 R CB 1.524 31.536 30.300 -0.480 0.000 1.171 171 R HN 0.482 nan 8.270 nan 0.000 0.445 172 P HA -0.127 nan 4.420 nan 0.000 0.228 172 P C 0.334 177.551 177.300 -0.138 0.000 1.151 172 P CA 1.293 64.225 63.100 -0.279 0.000 0.770 172 P CB 0.038 31.730 31.700 -0.012 0.000 0.786 173 H N -3.973 115.006 119.070 -0.152 0.000 2.652 173 H HA 0.277 4.833 4.556 0.000 0.000 0.274 173 H C 0.044 175.339 175.328 -0.056 0.000 1.021 173 H CA -0.415 55.589 56.048 -0.074 0.000 1.187 173 H CB -0.700 29.035 29.762 -0.045 0.000 1.505 173 H HN -0.157 nan 8.280 nan 0.000 0.530 174 D N 1.434 121.569 120.400 -0.441 0.000 2.619 174 D HA 0.041 4.681 4.640 0.000 0.000 0.224 174 D C -0.256 175.990 176.300 -0.091 0.000 1.133 174 D CA 0.110 53.958 54.000 -0.254 0.000 1.017 174 D CB -0.106 40.512 40.800 -0.303 0.000 1.077 174 D HN 0.624 nan 8.370 nan 0.000 0.503 175 N N 0.451 119.150 118.700 -0.002 0.000 2.268 175 N HA -0.042 4.698 4.740 0.000 0.000 0.204 175 N C 0.254 175.797 175.510 0.056 0.000 1.124 175 N CA -0.380 52.682 53.050 0.019 0.000 0.838 175 N CB 0.391 38.895 38.487 0.028 0.000 0.994 175 N HN 0.350 nan 8.380 nan 0.000 0.489 176 Y N 1.756 122.055 120.300 -0.002 0.000 2.610 176 Y HA 0.047 4.597 4.550 0.000 0.000 0.332 176 Y C -0.106 175.796 175.900 0.004 0.000 1.201 176 Y CA -0.190 57.926 58.100 0.026 0.000 1.465 176 Y CB 0.519 39.016 38.460 0.063 0.000 1.283 176 Y HN -0.255 nan 8.280 nan 0.000 0.563 177 V N 8.458 127.900 119.914 -0.787 0.000 2.370 177 V HA 0.151 4.271 4.120 0.000 0.000 0.279 177 V C 0.111 175.795 176.094 -0.682 0.000 1.029 177 V CA -0.982 60.993 62.300 -0.542 0.000 0.870 177 V CB 0.998 32.619 31.823 -0.337 0.000 0.984 177 V HN 0.681 nan 8.190 nan 0.000 0.451 178 L N 6.314 127.374 121.223 -0.271 0.000 2.540 178 L HA 0.241 4.581 4.340 0.000 0.000 0.276 178 L C 0.483 177.332 176.870 -0.035 0.000 1.212 178 L CA 0.466 55.278 54.840 -0.048 0.000 0.893 178 L CB 0.121 42.158 42.059 -0.037 0.000 1.138 178 L HN 0.762 nan 8.230 nan 0.000 0.491 179 K N 2.266 122.714 120.400 0.079 0.000 2.482 179 K HA 0.466 4.786 4.320 0.000 0.000 0.257 179 K C -0.948 175.716 176.600 0.108 0.000 0.969 179 K CA -1.025 55.299 56.287 0.061 0.000 0.842 179 K CB 1.687 34.215 32.500 0.047 0.000 1.359 179 K HN 0.350 nan 8.250 nan 0.000 0.441 180 E N 0.158 120.401 120.200 0.072 0.000 2.502 180 E HA 0.040 4.390 4.350 0.000 0.000 0.261 180 E C 0.640 177.294 176.600 0.089 0.000 0.974 180 E CA 1.541 57.984 56.400 0.071 0.000 0.936 180 E CB 0.211 29.940 29.700 0.047 0.000 0.926 180 E HN 0.925 nan 8.360 nan 0.000 0.459 181 G N 3.170 112.024 108.800 0.089 0.000 2.241 181 G HA2 -0.226 3.734 3.960 0.000 0.000 0.244 181 G HA3 -0.226 3.734 3.960 0.000 0.000 0.244 181 G C -0.082 174.885 174.900 0.112 0.000 0.998 181 G CA -0.022 45.131 45.100 0.088 0.000 0.621 181 G HN 0.573 nan 8.290 nan 0.000 0.519 182 D N 0.499 120.996 120.400 0.162 0.000 2.424 182 D HA 0.479 5.119 4.640 0.000 0.000 0.244 182 D C 0.330 176.739 176.300 0.182 0.000 1.134 182 D CA 0.346 54.469 54.000 0.205 0.000 0.881 182 D CB 1.717 42.788 40.800 0.451 0.000 1.191 182 D HN 0.249 nan 8.370 nan 0.000 0.445 183 V N 3.565 123.490 119.914 0.018 0.000 2.444 183 V HA 0.477 4.597 4.120 0.000 0.000 0.294 183 V C -0.521 175.449 176.094 -0.206 0.000 1.022 183 V CA -0.715 61.592 62.300 0.013 0.000 0.850 183 V CB 0.886 32.714 31.823 0.009 0.000 0.992 183 V HN 0.344 nan 8.190 nan 0.000 0.426 184 F N 2.005 121.967 119.950 0.020 0.000 2.588 184 F HA 0.818 5.345 4.527 0.000 0.000 0.314 184 F C 0.264 176.017 175.800 -0.077 0.000 1.069 184 F CA -0.724 57.258 58.000 -0.030 0.000 0.931 184 F CB 2.196 41.196 39.000 -0.000 0.000 1.260 184 F HN 0.521 nan 8.300 nan 0.000 0.465 185 A N 3.570 126.379 122.820 -0.018 0.000 2.287 185 A HA 0.788 5.108 4.320 0.000 0.000 0.317 185 A C -0.913 176.627 177.584 -0.073 0.000 1.220 185 A CA -0.483 51.465 52.037 -0.149 0.000 0.835 185 A CB 0.159 18.845 19.000 -0.523 0.000 1.180 185 A HN 0.676 nan 8.150 nan 0.000 0.500 186 I N 2.715 123.306 120.570 0.034 0.000 2.339 186 I HA 0.305 4.475 4.170 0.000 0.000 0.290 186 I C -0.088 176.062 176.117 0.054 0.000 0.994 186 I CA -0.131 61.204 61.300 0.059 0.000 1.191 186 I CB 1.451 39.493 38.000 0.070 0.000 1.343 186 I HN 0.807 nan 8.210 nan 0.000 0.458 187 E N 6.831 127.076 120.200 0.075 0.000 3.132 187 E HA 0.341 4.691 4.350 0.000 0.000 0.241 187 E C -2.841 173.766 176.600 0.012 0.000 1.196 187 E CA -1.970 54.439 56.400 0.014 0.000 0.869 187 E CB 0.672 30.421 29.700 0.082 0.000 1.387 187 E HN 0.208 nan 8.360 nan 0.000 0.393 188 P HA 0.056 nan 4.420 nan 0.000 0.268 188 P C -1.008 176.246 177.300 -0.076 0.000 1.204 188 P CA 0.191 63.320 63.100 0.050 0.000 0.768 188 P CB 0.192 31.916 31.700 0.039 0.000 0.842 189 F N 1.812 121.786 119.950 0.040 0.000 2.477 189 F HA 0.595 5.122 4.527 0.000 0.000 0.335 189 F C 0.492 176.299 175.800 0.011 0.000 1.130 189 F CA -0.504 57.506 58.000 0.018 0.000 0.948 189 F CB 1.662 40.659 39.000 -0.005 0.000 1.154 189 F HN 0.262 nan 8.300 nan 0.000 0.439 190 A N 2.317 125.216 122.820 0.133 0.000 2.356 190 A HA 0.877 5.197 4.320 0.000 0.000 0.323 190 A C -0.574 177.022 177.584 0.020 0.000 1.119 190 A CA -0.598 51.477 52.037 0.063 0.000 0.790 190 A CB 1.915 20.895 19.000 -0.032 0.000 1.273 190 A HN 0.630 nan 8.150 nan 0.000 0.452 191 T N 0.070 114.650 114.554 0.042 0.000 2.853 191 T HA 0.458 4.808 4.350 0.000 0.000 0.311 191 T C 0.228 175.000 174.700 0.120 0.000 1.307 191 T CA 0.027 62.139 62.100 0.021 0.000 1.019 191 T CB 0.815 69.698 68.868 0.025 0.000 1.264 191 T HN 0.997 nan 8.240 nan 0.000 0.497 192 I N 0.371 120.995 120.570 0.090 0.000 3.883 192 I HA 0.498 4.668 4.170 0.000 0.000 0.326 192 I C 1.148 177.305 176.117 0.067 0.000 1.283 192 I CA -0.464 60.928 61.300 0.152 0.000 1.161 192 I CB -0.362 37.713 38.000 0.125 0.000 1.012 192 I HN 0.493 nan 8.210 nan 0.000 0.421 193 G N 0.999 109.822 108.800 0.038 0.000 2.783 193 G HA2 0.451 4.411 3.960 0.000 0.000 0.182 193 G HA3 0.451 4.411 3.960 0.000 0.000 0.182 193 G C 1.074 175.986 174.900 0.020 0.000 1.516 193 G CA 0.250 45.360 45.100 0.015 0.000 1.079 193 G HN 0.259 nan 8.290 nan 0.000 0.573 194 A N -2.151 120.673 122.820 0.007 0.000 1.903 194 A HA 0.457 4.777 4.320 0.000 0.000 0.213 194 A C 1.720 179.311 177.584 0.011 0.000 1.185 194 A CA 1.807 53.847 52.037 0.005 0.000 0.628 194 A CB -0.474 18.523 19.000 -0.006 0.000 0.830 194 A HN 2.332 nan 8.150 nan 0.000 0.446 195 G N -1.183 107.622 108.800 0.008 0.000 2.427 195 G HA2 0.012 3.972 3.960 0.000 0.000 0.193 195 G HA3 0.012 3.972 3.960 0.000 0.000 0.193 195 G C -0.348 174.545 174.900 -0.011 0.000 1.086 195 G CA 0.265 45.373 45.100 0.014 0.000 0.818 195 G HN 0.964 nan 8.290 nan 0.000 0.490 196 Q N -0.799 118.981 119.800 -0.034 0.000 2.438 196 Q HA 0.582 4.922 4.340 0.000 0.000 0.272 196 Q C -0.482 175.469 176.000 -0.082 0.000 0.994 196 Q CA -0.564 55.203 55.803 -0.059 0.000 0.887 196 Q CB 2.805 31.516 28.738 -0.045 0.000 1.432 196 Q HN 1.082 nan 8.270 nan 0.000 0.392 197 V N 1.067 120.910 119.914 -0.120 0.000 2.850 197 V HA 0.841 4.961 4.120 0.000 0.000 0.315 197 V C -0.392 175.633 176.094 -0.115 0.000 1.064 197 V CA -0.730 61.489 62.300 -0.134 0.000 0.979 197 V CB 1.698 33.396 31.823 -0.209 0.000 1.039 197 V HN 0.857 nan 8.190 nan 0.000 0.452 198 I N 0.409 120.918 120.570 -0.101 0.000 2.865 198 I HA 0.528 4.698 4.170 0.000 0.000 0.302 198 I C -0.280 175.787 176.117 -0.083 0.000 1.140 198 I CA -0.612 60.637 61.300 -0.085 0.000 1.021 198 I CB 2.450 40.412 38.000 -0.063 0.000 1.233 198 I HN 0.850 nan 8.210 nan 0.000 0.427 199 E N 5.582 125.735 120.200 -0.078 0.000 2.290 199 E HA 0.392 4.742 4.350 0.000 0.000 0.277 199 E C -1.056 175.510 176.600 -0.055 0.000 1.035 199 E CA -0.290 56.068 56.400 -0.070 0.000 0.873 199 E CB 1.540 31.194 29.700 -0.076 0.000 1.029 199 E HN 0.407 nan 8.360 nan 0.000 0.419 200 V N 0.802 120.689 119.914 -0.046 0.000 2.925 200 V HA 0.564 4.684 4.120 0.000 0.000 0.311 200 V C -2.721 173.353 176.094 -0.033 0.000 1.104 200 V CA -2.900 59.379 62.300 -0.034 0.000 0.954 200 V CB 1.638 33.450 31.823 -0.020 0.000 1.022 200 V HN 0.421 nan 8.190 nan 0.000 0.427 201 P HA 0.353 nan 4.420 nan 0.000 0.270 201 P C -2.643 174.643 177.300 -0.023 0.000 1.227 201 P CA -0.524 62.547 63.100 -0.049 0.000 0.788 201 P CB -0.559 31.111 31.700 -0.049 0.000 0.926 202 P HA 0.278 nan 4.420 nan 0.000 0.284 202 P C -0.778 176.409 177.300 -0.189 0.000 1.292 202 P CA -0.323 62.689 63.100 -0.146 0.000 0.800 202 P CB 0.366 31.934 31.700 -0.219 0.000 1.188 203 T N 1.145 115.550 114.554 -0.248 0.000 2.801 203 T HA 0.354 4.704 4.350 0.000 0.000 0.306 203 T C 0.787 175.237 174.700 -0.417 0.000 1.020 203 T CA -0.188 61.715 62.100 -0.330 0.000 0.948 203 T CB -0.336 68.344 68.868 -0.314 0.000 0.962 203 T HN 0.216 nan 8.240 nan 0.000 0.465 204 L N 3.179 124.157 121.223 -0.408 0.000 2.664 204 L HA 0.496 4.836 4.340 0.000 0.000 0.233 204 L C 0.146 176.839 176.870 -0.295 0.000 1.113 204 L CA 0.269 54.921 54.840 -0.313 0.000 0.896 204 L CB 0.273 42.129 42.059 -0.340 0.000 1.163 204 L HN 0.480 nan 8.230 nan 0.000 0.497 205 I N -1.242 119.030 120.570 -0.496 0.000 2.582 205 I HA 0.387 4.557 4.170 0.000 0.000 0.292 205 I C -1.173 174.541 176.117 -0.671 0.000 1.066 205 I CA -0.658 60.350 61.300 -0.486 0.000 1.053 205 I CB 2.226 39.972 38.000 -0.423 0.000 1.241 205 I HN -0.172 nan 8.210 nan 0.000 0.421 206 Y N 4.412 124.385 120.300 -0.546 0.000 2.705 206 Y HA 0.740 5.290 4.550 0.000 0.000 0.332 206 Y C -0.321 175.187 175.900 -0.653 0.000 1.157 206 Y CA -0.954 56.799 58.100 -0.577 0.000 1.091 206 Y CB 2.257 40.237 38.460 -0.801 0.000 1.301 206 Y HN 0.407 nan 8.280 nan 0.000 0.488 207 M N 1.414 121.029 119.600 0.025 0.000 2.333 207 M HA 0.275 4.755 4.480 0.000 0.000 0.286 207 M C -2.004 174.525 176.300 0.382 0.000 1.113 207 M CA -0.644 54.846 55.300 0.317 0.000 0.959 207 M CB 1.418 34.277 32.600 0.431 0.000 1.776 207 M HN 0.761 nan 8.290 nan 0.000 0.492 208 Y N 4.721 125.258 120.300 0.396 0.000 2.578 208 Y HA 0.323 4.873 4.550 0.000 0.000 0.339 208 Y C 0.268 176.179 175.900 0.018 0.000 1.231 208 Y CA 1.415 59.632 58.100 0.195 0.000 1.461 208 Y CB 0.872 39.439 38.460 0.179 0.000 1.323 208 Y HN 0.472 nan 8.280 nan 0.000 0.590 209 V N 1.886 121.241 119.914 -0.931 0.000 3.264 209 V HA 0.470 4.590 4.120 0.000 0.000 0.262 209 V C -0.182 175.392 176.094 -0.867 0.000 1.616 209 V CA 0.126 61.949 62.300 -0.795 0.000 1.033 209 V CB 0.155 31.425 31.823 -0.921 0.000 0.865 209 V HN 0.770 nan 8.190 nan 0.000 0.420 210 R N 0.416 120.224 120.500 -1.154 0.000 2.736 210 R HA 0.262 4.602 4.340 0.000 0.000 0.250 210 R C -2.220 173.875 176.300 -0.341 0.000 1.098 210 R CA -0.348 55.394 56.100 -0.598 0.000 0.978 210 R CB 1.587 31.694 30.300 -0.322 0.000 1.263 210 R HN 0.212 nan 8.270 nan 0.000 0.460 211 D N 3.508 123.910 120.400 0.004 0.000 2.374 211 D HA 0.295 4.935 4.640 0.000 0.000 0.240 211 D C -1.020 175.297 176.300 0.028 0.000 1.229 211 D CA 0.197 54.278 54.000 0.135 0.000 0.895 211 D CB 1.126 42.031 40.800 0.175 0.000 1.046 211 D HN 0.225 nan 8.370 nan 0.000 0.498 212 V N 5.180 125.100 119.914 0.010 0.000 2.864 212 V HA 0.436 4.556 4.120 0.000 0.000 0.314 212 V C -2.051 174.045 176.094 0.004 0.000 1.073 212 V CA -1.765 60.530 62.300 -0.008 0.000 0.956 212 V CB 2.320 34.123 31.823 -0.032 0.000 1.023 212 V HN 0.501 nan 8.190 nan 0.000 0.435 213 P HA 0.255 nan 4.420 nan 0.000 0.268 213 P C -1.079 176.224 177.300 0.005 0.000 1.204 213 P CA 0.181 63.283 63.100 0.005 0.000 0.768 213 P CB 0.598 32.299 31.700 0.002 0.000 0.842 214 V N 1.068 120.988 119.914 0.011 0.000 2.638 214 V HA 0.477 4.597 4.120 0.000 0.000 0.306 214 V C 0.950 177.053 176.094 0.015 0.000 1.052 214 V CA -0.820 61.488 62.300 0.013 0.000 0.885 214 V CB 2.505 34.340 31.823 0.019 0.000 0.999 214 V HN 0.355 nan 8.190 nan 0.000 0.424 215 R N 2.064 122.571 120.500 0.013 0.000 2.240 215 R HA 0.248 4.588 4.340 0.000 0.000 0.203 215 R C 0.036 176.344 176.300 0.014 0.000 1.011 215 R CA 0.417 56.524 56.100 0.011 0.000 1.007 215 R CB 0.520 30.825 30.300 0.008 0.000 0.911 215 R HN 0.630 nan 8.270 nan 0.000 0.468 216 V N 1.241 121.166 119.914 0.019 0.000 2.370 216 V HA 0.189 4.309 4.120 0.000 0.000 0.279 216 V C 1.239 177.352 176.094 0.033 0.000 1.029 216 V CA -0.238 62.075 62.300 0.021 0.000 0.870 216 V CB 1.332 33.167 31.823 0.021 0.000 0.984 216 V HN 0.192 nan 8.190 nan 0.000 0.451 217 A N 3.681 126.518 122.820 0.028 0.000 1.869 217 A HA -0.288 4.032 4.320 0.000 0.000 0.218 217 A C 2.062 179.690 177.584 0.073 0.000 1.203 217 A CA 2.550 54.611 52.037 0.039 0.000 0.638 217 A CB -0.637 18.369 19.000 0.010 0.000 0.831 217 A HN 0.915 nan 8.150 nan 0.000 0.450 218 Q N -0.932 118.896 119.800 0.047 0.000 2.096 218 Q HA -0.151 4.190 4.340 0.000 0.000 0.204 218 Q C 2.184 178.268 176.000 0.139 0.000 0.982 218 Q CA 2.006 57.852 55.803 0.072 0.000 0.850 218 Q CB -0.378 28.376 28.738 0.027 0.000 0.901 218 Q HN 0.651 nan 8.270 nan 0.000 0.422 219 A N 0.565 123.436 122.820 0.086 0.000 1.930 219 A HA -0.190 4.130 4.320 0.000 0.000 0.217 219 A C 2.048 179.676 177.584 0.072 0.000 1.175 219 A CA 1.478 53.557 52.037 0.070 0.000 0.627 219 A CB -0.560 18.466 19.000 0.042 0.000 0.815 219 A HN 0.397 nan 8.150 nan 0.000 0.443 220 R N -1.562 118.986 120.500 0.080 0.000 2.066 220 R HA -0.128 4.212 4.340 0.000 0.000 0.232 220 R C 1.974 178.317 176.300 0.072 0.000 1.131 220 R CA 1.779 57.917 56.100 0.064 0.000 0.955 220 R CB -0.458 29.880 30.300 0.062 0.000 0.851 220 R HN 0.523 nan 8.270 nan 0.000 0.432 221 F N 0.984 120.920 119.950 -0.024 0.000 2.134 221 F HA -0.189 4.338 4.527 0.000 0.000 0.299 221 F C 1.868 177.639 175.800 -0.049 0.000 1.097 221 F CA 1.381 59.358 58.000 -0.037 0.000 1.264 221 F CB -0.307 38.672 39.000 -0.034 0.000 1.001 221 F HN 0.034 nan 8.300 nan 0.000 0.479 222 L N 0.009 121.237 121.223 0.009 0.000 2.017 222 L HA -0.227 4.113 4.340 0.000 0.000 0.208 222 L C 2.550 179.304 176.870 -0.193 0.000 1.073 222 L CA 1.496 56.272 54.840 -0.106 0.000 0.745 222 L CB -0.635 41.449 42.059 0.042 0.000 0.894 222 L HN 0.347 nan 8.230 nan 0.000 0.432 223 L N -0.481 120.685 121.223 -0.095 0.000 2.042 223 L HA -0.257 4.083 4.340 0.000 0.000 0.210 223 L C 2.660 179.447 176.870 -0.138 0.000 1.076 223 L CA 1.659 56.469 54.840 -0.049 0.000 0.749 223 L CB -0.395 41.673 42.059 0.014 0.000 0.893 223 L HN 0.356 nan 8.230 nan 0.000 0.432 224 A N -0.312 122.381 122.820 -0.213 0.000 1.898 224 A HA -0.273 4.047 4.320 0.000 0.000 0.216 224 A C 2.346 179.701 177.584 -0.381 0.000 1.181 224 A CA 1.934 53.809 52.037 -0.269 0.000 0.620 224 A CB -0.450 18.394 19.000 -0.260 0.000 0.819 224 A HN 0.434 nan 8.150 nan 0.000 0.442 225 K N -0.322 119.769 120.400 -0.515 0.000 2.057 225 K HA -0.059 4.261 4.320 0.000 0.000 0.206 225 K C 1.827 178.108 176.600 -0.531 0.000 1.050 225 K CA 1.431 57.386 56.287 -0.553 0.000 0.935 225 K CB -0.295 31.816 32.500 -0.647 0.000 0.715 225 K HN 0.493 nan 8.250 nan 0.000 0.439 226 I N 1.214 121.515 120.570 -0.448 0.000 2.142 226 I HA -0.307 3.863 4.170 0.000 0.000 0.240 226 I C 2.593 178.483 176.117 -0.380 0.000 1.078 226 I CA 1.384 62.429 61.300 -0.424 0.000 1.343 226 I CB -0.275 37.566 38.000 -0.264 0.000 1.046 226 I HN 0.247 nan 8.210 nan 0.000 0.405 227 K N 0.994 121.146 120.400 -0.414 0.000 2.063 227 K HA -0.254 4.066 4.320 0.000 0.000 0.208 227 K C 2.380 178.698 176.600 -0.470 0.000 1.048 227 K CA 1.596 57.489 56.287 -0.655 0.000 0.928 227 K CB -0.088 32.008 32.500 -0.673 0.000 0.713 227 K HN 0.140 nan 8.250 nan 0.000 0.442 228 R N 0.447 120.705 120.500 -0.405 0.000 2.062 228 R HA -0.088 4.252 4.340 0.000 0.000 0.229 228 R C 1.714 177.812 176.300 -0.337 0.000 1.128 228 R CA 1.811 57.710 56.100 -0.336 0.000 0.960 228 R CB 0.076 30.185 30.300 -0.317 0.000 0.855 228 R HN 0.297 nan 8.270 nan 0.000 0.432 229 E N -1.383 118.525 120.200 -0.488 0.000 2.276 229 E HA -0.078 4.272 4.350 0.000 0.000 0.193 229 E C 0.827 177.183 176.600 -0.407 0.000 0.983 229 E CA 0.585 56.651 56.400 -0.557 0.000 0.861 229 E CB 0.396 29.545 29.700 -0.919 0.000 0.817 229 E HN 0.411 nan 8.360 nan 0.000 0.485 230 Y N -0.341 119.917 120.300 -0.069 0.000 2.430 230 Y HA 0.291 4.841 4.550 0.000 0.000 0.248 230 Y C 1.505 177.443 175.900 0.063 0.000 1.108 230 Y CA 0.064 58.211 58.100 0.080 0.000 1.264 230 Y CB 0.174 38.722 38.460 0.147 0.000 1.172 230 Y HN 0.033 nan 8.280 nan 0.000 0.520 231 G N 1.264 110.073 108.800 0.015 0.000 2.634 231 G HA2 -0.401 3.559 3.960 0.000 0.000 0.309 231 G HA3 -0.401 3.559 3.960 0.000 0.000 0.309 231 G C 0.940 175.907 174.900 0.112 0.000 1.265 231 G CA 1.346 46.397 45.100 -0.081 0.000 0.998 231 G HN 0.497 nan 8.290 nan 0.000 0.551 232 T N -0.840 113.793 114.554 0.132 0.000 3.264 232 T HA 0.655 5.005 4.350 0.000 0.000 0.257 232 T C 0.424 175.275 174.700 0.253 0.000 0.976 232 T CA 0.040 62.286 62.100 0.244 0.000 0.908 232 T CB -0.273 68.699 68.868 0.173 0.000 1.082 232 T HN 0.555 nan 8.240 nan 0.000 0.567 233 L N 1.589 122.988 121.223 0.293 0.000 2.365 233 L HA 0.547 4.887 4.340 0.000 0.000 0.273 233 L C -2.463 174.616 176.870 0.347 0.000 1.000 233 L CA -3.002 52.010 54.840 0.287 0.000 0.819 233 L CB 2.296 44.509 42.059 0.256 0.000 1.284 233 L HN -0.055 nan 8.230 nan 0.000 0.418 234 P HA 0.076 nan 4.420 nan 0.000 0.267 234 P C -1.117 176.233 177.300 0.084 0.000 1.200 234 P CA 0.217 63.376 63.100 0.098 0.000 0.772 234 P CB 0.240 31.878 31.700 -0.104 0.000 0.855 235 F N -0.498 119.351 119.950 -0.168 0.000 2.603 235 F HA 0.846 5.373 4.527 0.000 0.000 0.317 235 F C -0.894 174.508 175.800 -0.663 0.000 1.066 235 F CA -1.872 55.741 58.000 -0.645 0.000 0.941 235 F CB 0.923 39.460 39.000 -0.772 0.000 1.291 235 F HN 0.352 nan 8.300 nan 0.000 0.472 236 A N 1.397 123.601 122.820 -1.028 0.000 2.303 236 A HA 0.375 4.695 4.320 0.000 0.000 0.317 236 A C 0.021 177.570 177.584 -0.057 0.000 1.149 236 A CA -0.587 51.066 52.037 -0.641 0.000 0.822 236 A CB 0.189 18.599 19.000 -0.983 0.000 1.131 236 A HN 1.083 nan 8.150 nan 0.000 0.493 237 Y N 1.870 122.176 120.300 0.010 0.000 2.315 237 Y HA -0.213 4.337 4.550 0.000 0.000 0.288 237 Y C 2.243 178.241 175.900 0.164 0.000 1.154 237 Y CA 2.383 60.590 58.100 0.179 0.000 1.229 237 Y CB -0.067 38.483 38.460 0.150 0.000 0.980 237 Y HN 0.789 nan 8.280 nan 0.000 0.540 238 R N -0.674 119.918 120.500 0.153 0.000 2.081 238 R HA -0.188 4.152 4.340 0.000 0.000 0.235 238 R C 1.627 178.079 176.300 0.253 0.000 1.131 238 R CA 1.791 57.998 56.100 0.177 0.000 0.960 238 R CB -0.564 29.869 30.300 0.222 0.000 0.856 238 R HN 0.445 nan 8.270 nan 0.000 0.436 239 W N 0.281 121.640 121.300 0.098 0.000 2.611 239 W HA -0.018 4.642 4.660 0.000 0.000 0.251 239 W C 1.244 177.825 176.519 0.104 0.000 1.265 239 W CA 0.556 57.967 57.345 0.109 0.000 1.295 239 W CB -0.227 29.301 29.460 0.113 0.000 1.129 239 W HN 0.170 nan 8.180 nan 0.000 0.630 240 L N -0.750 120.611 121.223 0.229 0.000 2.766 240 L HA 0.125 4.465 4.340 0.000 0.000 0.242 240 L C 1.973 178.829 176.870 -0.023 0.000 1.136 240 L CA 0.092 54.996 54.840 0.106 0.000 0.933 240 L CB -0.328 41.771 42.059 0.068 0.000 1.241 240 L HN -0.172 nan 8.230 nan 0.000 0.522 241 Q N 0.461 120.214 119.800 -0.078 0.000 2.500 241 Q HA -0.049 4.291 4.340 0.000 0.000 0.213 241 Q C 0.704 176.700 176.000 -0.005 0.000 0.974 241 Q CA 0.670 56.407 55.803 -0.111 0.000 0.918 241 Q CB 0.143 28.833 28.738 -0.079 0.000 0.980 241 Q HN 0.460 nan 8.270 nan 0.000 0.505 242 N N 0.063 118.781 118.700 0.031 0.000 2.251 242 N HA 0.013 4.753 4.740 0.000 0.000 0.217 242 N C -0.271 175.263 175.510 0.040 0.000 1.124 242 N CA 0.325 53.399 53.050 0.040 0.000 0.843 242 N CB 0.777 39.294 38.487 0.050 0.000 1.024 242 N HN 0.154 nan 8.380 nan 0.000 0.501 243 D N 0.121 120.546 120.400 0.042 0.000 2.423 243 D HA 0.168 4.809 4.640 0.000 0.000 0.212 243 D C 0.848 177.173 176.300 0.041 0.000 1.060 243 D CA 0.575 54.613 54.000 0.063 0.000 0.872 243 D CB 0.911 41.775 40.800 0.106 0.000 1.012 243 D HN 0.308 nan 8.370 nan 0.000 0.503 244 M N -1.709 117.905 119.600 0.024 0.000 2.790 244 M HA 0.466 4.946 4.480 0.000 0.000 0.272 244 M C -3.028 173.283 176.300 0.017 0.000 1.168 244 M CA -1.593 53.716 55.300 0.014 0.000 0.829 244 M CB 1.894 34.506 32.600 0.019 0.000 1.675 244 M HN -0.420 nan 8.290 nan 0.000 0.505 245 P HA 0.096 nan 4.420 nan 0.000 0.269 245 P C 0.123 177.454 177.300 0.052 0.000 1.217 245 P CA 0.145 63.266 63.100 0.035 0.000 0.783 245 P CB 0.535 32.253 31.700 0.030 0.000 0.898 246 E N 1.514 121.759 120.200 0.076 0.000 2.065 246 E HA -0.236 4.114 4.350 0.000 0.000 0.201 246 E C 2.085 178.753 176.600 0.113 0.000 1.016 246 E CA 2.000 58.475 56.400 0.125 0.000 0.818 246 E CB -0.901 28.878 29.700 0.133 0.000 0.749 246 E HN 0.664 nan 8.360 nan 0.000 0.453 247 G N 0.082 108.927 108.800 0.075 0.000 2.469 247 G HA2 -0.331 3.629 3.960 0.000 0.000 0.219 247 G HA3 -0.331 3.629 3.960 0.000 0.000 0.219 247 G C 1.468 176.402 174.900 0.056 0.000 1.150 247 G CA 1.092 46.227 45.100 0.058 0.000 0.763 247 G HN 0.331 nan 8.290 nan 0.000 0.561 248 Q N -0.898 118.933 119.800 0.050 0.000 2.096 248 Q HA 0.081 4.421 4.340 0.000 0.000 0.197 248 Q C 2.497 178.532 176.000 0.058 0.000 0.964 248 Q CA 0.621 56.450 55.803 0.043 0.000 0.838 248 Q CB -0.233 28.521 28.738 0.027 0.000 0.906 248 Q HN 0.378 nan 8.270 nan 0.000 0.444 249 L N 1.591 122.857 121.223 0.071 0.000 1.989 249 L HA -0.221 4.119 4.340 0.000 0.000 0.211 249 L C 1.826 178.773 176.870 0.128 0.000 1.071 249 L CA 1.935 56.826 54.840 0.084 0.000 0.749 249 L CB -0.350 41.743 42.059 0.057 0.000 0.890 249 L HN 0.019 nan 8.230 nan 0.000 0.431 250 K N -0.885 119.616 120.400 0.168 0.000 2.097 250 K HA -0.170 4.150 4.320 0.000 0.000 0.206 250 K C 2.164 178.810 176.600 0.076 0.000 1.049 250 K CA 1.473 57.847 56.287 0.145 0.000 0.933 250 K CB -0.313 32.252 32.500 0.109 0.000 0.717 250 K HN 0.383 nan 8.250 nan 0.000 0.442 251 L N 0.581 121.840 121.223 0.060 0.000 2.027 251 L HA -0.183 4.157 4.340 0.000 0.000 0.206 251 L C 2.420 179.310 176.870 0.034 0.000 1.074 251 L CA 1.314 56.178 54.840 0.040 0.000 0.745 251 L CB -0.427 41.652 42.059 0.034 0.000 0.898 251 L HN 0.172 nan 8.230 nan 0.000 0.433 252 A N -0.151 122.691 122.820 0.038 0.000 1.865 252 A HA -0.255 4.065 4.320 0.000 0.000 0.217 252 A C 2.080 179.668 177.584 0.007 0.000 1.191 252 A CA 1.712 53.768 52.037 0.032 0.000 0.623 252 A CB -0.880 18.149 19.000 0.047 0.000 0.826 252 A HN 0.389 nan 8.150 nan 0.000 0.444 253 L N 0.044 121.258 121.223 -0.014 0.000 2.012 253 L HA -0.193 4.147 4.340 0.000 0.000 0.210 253 L C 2.458 179.294 176.870 -0.055 0.000 1.073 253 L CA 2.501 57.270 54.840 -0.119 0.000 0.748 253 L CB -0.827 41.117 42.059 -0.190 0.000 0.891 253 L HN 0.563 nan 8.230 nan 0.000 0.431 254 K N -1.524 118.883 120.400 0.011 0.000 2.057 254 K HA -0.170 4.150 4.320 0.000 0.000 0.207 254 K C 1.905 178.520 176.600 0.025 0.000 1.049 254 K CA 1.839 58.149 56.287 0.038 0.000 0.931 254 K CB -0.060 32.462 32.500 0.036 0.000 0.714 254 K HN 0.305 nan 8.250 nan 0.000 0.440 255 T N 1.940 116.505 114.554 0.017 0.000 2.708 255 T HA -0.101 4.249 4.350 0.000 0.000 0.266 255 T C 1.767 176.474 174.700 0.012 0.000 1.037 255 T CA 1.270 63.379 62.100 0.015 0.000 1.146 255 T CB -0.104 68.774 68.868 0.017 0.000 0.865 255 T HN 0.171 nan 8.240 nan 0.000 0.435 256 L N 0.610 121.839 121.223 0.010 0.000 2.083 256 L HA -0.100 4.240 4.340 0.000 0.000 0.209 256 L C 2.750 179.626 176.870 0.011 0.000 1.083 256 L CA 1.483 56.329 54.840 0.010 0.000 0.752 256 L CB -0.489 41.578 42.059 0.014 0.000 0.899 256 L HN 0.390 nan 8.230 nan 0.000 0.433 257 E N 0.601 120.817 120.200 0.027 0.000 2.072 257 E HA -0.268 4.082 4.350 0.000 0.000 0.190 257 E C 2.134 178.749 176.600 0.026 0.000 0.982 257 E CA 1.023 57.453 56.400 0.049 0.000 0.803 257 E CB 0.172 29.932 29.700 0.100 0.000 0.755 257 E HN 0.089 nan 8.360 nan 0.000 0.453 258 K N 0.741 121.153 120.400 0.019 0.000 2.148 258 K HA -0.017 4.303 4.320 0.000 0.000 0.204 258 K C 1.576 178.176 176.600 0.000 0.000 1.050 258 K CA 1.383 57.676 56.287 0.009 0.000 0.942 258 K CB -0.367 32.138 32.500 0.009 0.000 0.724 258 K HN 0.168 nan 8.250 nan 0.000 0.446 259 A N -0.484 122.334 122.820 -0.004 0.000 2.167 259 A HA 0.258 4.578 4.320 0.000 0.000 0.214 259 A C 1.423 178.989 177.584 -0.030 0.000 1.151 259 A CA 0.862 52.891 52.037 -0.013 0.000 0.735 259 A CB -0.628 18.366 19.000 -0.010 0.000 0.802 259 A HN 0.552 nan 8.150 nan 0.000 0.467 260 G N -2.039 106.740 108.800 -0.035 0.000 2.147 260 G HA2 -0.044 3.916 3.960 0.000 0.000 0.244 260 G HA3 -0.044 3.916 3.960 0.000 0.000 0.244 260 G C 0.934 175.749 174.900 -0.141 0.000 1.005 260 G CA 0.804 45.863 45.100 -0.069 0.000 0.713 260 G HN 1.359 nan 8.290 nan 0.000 0.515 261 A N -0.630 122.124 122.820 -0.111 0.000 2.021 261 A HA 0.645 4.965 4.320 0.000 0.000 0.216 261 A C 1.231 178.691 177.584 -0.206 0.000 1.163 261 A CA 1.573 53.524 52.037 -0.144 0.000 0.676 261 A CB -0.093 18.884 19.000 -0.038 0.000 0.818 261 A HN 1.752 nan 8.150 nan 0.000 0.453 262 I N -5.982 114.514 120.570 -0.122 0.000 2.827 262 I HA 0.623 4.793 4.170 0.000 0.000 0.298 262 I C -1.511 174.597 176.117 -0.015 0.000 1.235 262 I CA -1.269 59.996 61.300 -0.059 0.000 1.021 262 I CB 1.347 39.443 38.000 0.161 0.000 1.259 262 I HN -0.077 nan 8.210 nan 0.000 0.427 263 Y N 2.436 122.709 120.300 -0.046 0.000 2.299 263 Y HA 0.701 5.251 4.550 0.000 0.000 0.326 263 Y C 0.874 176.602 175.900 -0.287 0.000 1.164 263 Y CA -0.801 57.151 58.100 -0.247 0.000 1.234 263 Y CB 1.870 40.050 38.460 -0.466 0.000 1.219 263 Y HN 0.765 nan 8.280 nan 0.000 0.497 264 G N 1.988 110.659 108.800 -0.216 0.000 2.372 264 G HA2 0.437 4.397 3.960 0.000 0.000 0.323 264 G HA3 0.437 4.397 3.960 0.000 0.000 0.323 264 G C -1.863 172.638 174.900 -0.665 0.000 1.152 264 G CA -0.428 44.426 45.100 -0.410 0.000 0.906 264 G HN 0.523 nan 8.290 nan 0.000 0.460 265 Y N 2.968 122.993 120.300 -0.459 0.000 2.919 265 Y HA 0.302 4.852 4.550 0.000 0.000 0.341 265 Y C -1.869 173.861 175.900 -0.284 0.000 1.045 265 Y CA -2.286 55.608 58.100 -0.343 0.000 1.218 265 Y CB 1.316 39.493 38.460 -0.472 0.000 1.137 265 Y HN 0.362 nan 8.280 nan 0.000 0.577 266 P HA -0.029 nan 4.420 nan 0.000 0.269 266 P C 0.080 177.375 177.300 -0.009 0.000 1.217 266 P CA -0.081 62.959 63.100 -0.099 0.000 0.783 266 P CB 0.960 32.601 31.700 -0.098 0.000 0.898 267 V N 2.660 122.566 119.914 -0.014 0.000 2.694 267 V HA -0.080 4.040 4.120 0.000 0.000 0.306 267 V C 0.758 176.852 176.094 0.000 0.000 1.054 267 V CA 0.578 62.907 62.300 0.048 0.000 1.161 267 V CB -0.607 31.276 31.823 0.100 0.000 0.916 267 V HN 0.271 nan 8.190 nan 0.000 0.490 268 L N 5.608 126.809 121.223 -0.037 0.000 2.272 268 L HA 0.573 4.913 4.340 0.000 0.000 0.289 268 L C -0.075 176.739 176.870 -0.093 0.000 1.032 268 L CA -0.303 54.461 54.840 -0.127 0.000 0.810 268 L CB 1.183 43.064 42.059 -0.297 0.000 1.205 268 L HN 0.597 nan 8.230 nan 0.000 0.422 269 K N 2.345 122.697 120.400 -0.081 0.000 2.378 269 K HA 0.243 4.563 4.320 0.000 0.000 0.252 269 K C -0.365 176.193 176.600 -0.070 0.000 0.931 269 K CA -0.713 55.538 56.287 -0.059 0.000 0.794 269 K CB 1.738 34.217 32.500 -0.035 0.000 1.181 269 K HN 0.342 nan 8.250 nan 0.000 0.425 270 E N 4.110 124.273 120.200 -0.061 0.000 2.558 270 E HA -0.111 4.239 4.350 0.000 0.000 0.255 270 E C 0.900 177.473 176.600 -0.045 0.000 0.968 270 E CA 0.366 56.733 56.400 -0.055 0.000 0.939 270 E CB 0.548 30.223 29.700 -0.041 0.000 0.921 270 E HN 0.738 nan 8.360 nan 0.000 0.477 271 I N 4.560 125.103 120.570 -0.045 0.000 2.315 271 I HA -0.287 3.883 4.170 0.000 0.000 0.251 271 I C 1.562 177.663 176.117 -0.027 0.000 1.125 271 I CA 1.501 62.779 61.300 -0.037 0.000 1.392 271 I CB 0.193 38.172 38.000 -0.035 0.000 1.065 271 I HN 0.352 nan 8.210 nan 0.000 0.424 272 R N 0.787 121.273 120.500 -0.023 0.000 2.586 272 R HA 0.144 4.485 4.340 0.000 0.000 0.336 272 R C -0.034 176.255 176.300 -0.017 0.000 1.060 272 R CA -0.097 55.993 56.100 -0.017 0.000 1.079 272 R CB 0.129 30.422 30.300 -0.011 0.000 1.317 272 R HN 0.316 nan 8.270 nan 0.000 0.568 273 N N 0.509 119.196 118.700 -0.022 0.000 2.735 273 N HA -0.138 4.602 4.740 0.000 0.000 0.248 273 N C -0.137 175.357 175.510 -0.026 0.000 1.083 273 N CA 1.347 54.384 53.050 -0.023 0.000 0.703 273 N CB -1.104 37.373 38.487 -0.017 0.000 1.005 273 N HN 0.469 nan 8.380 nan 0.000 0.550 274 G N 0.027 108.810 108.800 -0.028 0.000 2.390 274 G HA2 0.461 4.421 3.960 0.000 0.000 0.270 274 G HA3 0.461 4.421 3.960 0.000 0.000 0.270 274 G C 0.705 175.566 174.900 -0.065 0.000 1.211 274 G CA -0.527 44.552 45.100 -0.035 0.000 0.842 274 G HN 0.227 nan 8.290 nan 0.000 0.519 275 I N 1.403 121.904 120.570 -0.114 0.000 2.775 275 I HA -0.019 4.151 4.170 0.000 0.000 0.290 275 I C 0.461 176.462 176.117 -0.193 0.000 1.203 275 I CA 0.252 61.422 61.300 -0.217 0.000 1.433 275 I CB 0.689 38.417 38.000 -0.453 0.000 1.354 275 I HN -0.035 nan 8.210 nan 0.000 0.579 276 V N 5.815 125.643 119.914 -0.143 0.000 2.604 276 V HA 0.756 4.876 4.120 0.000 0.000 0.305 276 V C 0.189 176.255 176.094 -0.047 0.000 1.043 276 V CA -0.774 61.496 62.300 -0.050 0.000 0.888 276 V CB 1.765 33.618 31.823 0.051 0.000 0.995 276 V HN 0.909 nan 8.190 nan 0.000 0.429 277 A N 4.010 126.808 122.820 -0.038 0.000 2.365 277 A HA 0.881 5.201 4.320 0.000 0.000 0.318 277 A C -0.790 176.737 177.584 -0.096 0.000 1.091 277 A CA -0.571 51.441 52.037 -0.041 0.000 0.763 277 A CB 1.841 20.832 19.000 -0.016 0.000 1.248 277 A HN 0.795 nan 8.150 nan 0.000 0.442 278 Q N 1.459 121.103 119.800 -0.260 0.000 2.345 278 Q HA 0.684 5.024 4.340 0.000 0.000 0.275 278 Q C -2.305 173.364 176.000 -0.551 0.000 1.063 278 Q CA -0.425 55.065 55.803 -0.522 0.000 0.819 278 Q CB 1.754 29.930 28.738 -0.937 0.000 1.356 278 Q HN 0.626 nan 8.270 nan 0.000 0.418 279 F N 1.321 121.053 119.950 -0.362 0.000 2.561 279 F HA 0.466 4.993 4.527 0.000 0.000 0.313 279 F C -0.402 175.232 175.800 -0.277 0.000 1.126 279 F CA -0.498 57.341 58.000 -0.269 0.000 0.918 279 F CB 2.384 41.262 39.000 -0.204 0.000 1.199 279 F HN 0.593 nan 8.300 nan 0.000 0.444 280 E N 2.526 122.649 120.200 -0.129 0.000 2.331 280 E HA 0.461 4.811 4.350 0.000 0.000 0.275 280 E C -1.871 174.631 176.600 -0.163 0.000 0.895 280 E CA -0.668 55.672 56.400 -0.101 0.000 0.753 280 E CB 1.678 31.343 29.700 -0.059 0.000 1.216 280 E HN 0.620 nan 8.360 nan 0.000 0.434 281 H N 0.789 119.894 119.070 0.058 0.000 2.980 281 H HA 0.430 4.986 4.556 0.000 0.000 0.367 281 H C -1.079 174.278 175.328 0.048 0.000 1.206 281 H CA -0.534 55.548 56.048 0.058 0.000 1.126 281 H CB 2.337 32.132 29.762 0.054 0.000 1.838 281 H HN 0.430 nan 8.280 nan 0.000 0.552 282 T N 3.356 118.037 114.554 0.213 0.000 2.797 282 T HA 0.563 4.913 4.350 0.000 0.000 0.279 282 T C 0.479 175.236 174.700 0.095 0.000 0.991 282 T CA -0.663 61.511 62.100 0.125 0.000 0.979 282 T CB 0.480 69.413 68.868 0.108 0.000 0.943 282 T HN 0.467 nan 8.240 nan 0.000 0.444 283 I N 0.060 120.692 120.570 0.104 0.000 2.785 283 I HA 0.725 4.895 4.170 0.000 0.000 0.302 283 I C -1.221 174.962 176.117 0.110 0.000 1.069 283 I CA -1.482 59.870 61.300 0.086 0.000 1.045 283 I CB 1.910 39.963 38.000 0.088 0.000 1.236 283 I HN 0.505 nan 8.210 nan 0.000 0.429 284 I N 4.803 125.422 120.570 0.081 0.000 2.389 284 I HA 0.336 4.506 4.170 0.000 0.000 0.288 284 I C -0.479 175.690 176.117 0.087 0.000 0.999 284 I CA -1.044 60.309 61.300 0.087 0.000 1.129 284 I CB 1.959 39.989 38.000 0.051 0.000 1.288 284 I HN 0.344 nan 8.210 nan 0.000 0.444 285 V N 7.024 127.011 119.914 0.121 0.000 2.427 285 V HA 0.208 4.328 4.120 0.000 0.000 0.268 285 V C 0.411 176.549 176.094 0.073 0.000 1.046 285 V CA -0.170 62.191 62.300 0.102 0.000 0.970 285 V CB 0.516 32.424 31.823 0.143 0.000 1.001 285 V HN 0.725 nan 8.190 nan 0.000 0.476 286 E N 3.145 123.373 120.200 0.047 0.000 2.390 286 E HA 0.345 4.695 4.350 0.000 0.000 0.249 286 E C 0.673 177.289 176.600 0.026 0.000 0.981 286 E CA -0.897 55.523 56.400 0.033 0.000 0.860 286 E CB 1.672 31.385 29.700 0.021 0.000 1.278 286 E HN 0.459 nan 8.360 nan 0.000 0.416 287 K N 0.470 120.881 120.400 0.019 0.000 2.002 287 K HA -0.176 4.145 4.320 0.000 0.000 0.209 287 K C 0.716 177.322 176.600 0.009 0.000 1.048 287 K CA 1.876 58.171 56.287 0.014 0.000 0.930 287 K CB 0.091 32.597 32.500 0.011 0.000 0.714 287 K HN 0.315 nan 8.250 nan 0.000 0.438 288 D N -0.482 119.922 120.400 0.007 0.000 2.366 288 D HA 0.036 4.676 4.640 0.000 0.000 0.205 288 D C 0.246 176.548 176.300 0.003 0.000 1.022 288 D CA 0.405 54.407 54.000 0.003 0.000 0.868 288 D CB 0.873 41.674 40.800 0.002 0.000 0.953 288 D HN 0.279 nan 8.370 nan 0.000 0.514 289 S N -1.298 114.406 115.700 0.006 0.000 2.683 289 S HA 0.470 4.940 4.470 0.000 0.000 0.269 289 S C -0.903 173.704 174.600 0.011 0.000 1.165 289 S CA -0.970 57.233 58.200 0.005 0.000 0.840 289 S CB 1.451 64.651 63.200 -0.000 0.000 1.169 289 S HN -0.032 nan 8.310 nan 0.000 0.490 290 V N -0.696 119.224 119.914 0.010 0.000 2.547 290 V HA 0.786 4.906 4.120 0.000 0.000 0.299 290 V C -0.859 175.238 176.094 0.005 0.000 1.040 290 V CA -0.899 61.412 62.300 0.018 0.000 0.913 290 V CB 1.105 32.941 31.823 0.022 0.000 0.992 290 V HN 0.823 nan 8.190 nan 0.000 0.449 291 I N 4.467 125.043 120.570 0.009 0.000 2.339 291 I HA 0.339 4.509 4.170 0.000 0.000 0.290 291 I C 0.045 176.152 176.117 -0.016 0.000 0.994 291 I CA -0.680 60.616 61.300 -0.008 0.000 1.191 291 I CB 1.597 39.594 38.000 -0.004 0.000 1.343 291 I HN 0.505 nan 8.210 nan 0.000 0.458 292 V N 6.448 126.330 119.914 -0.054 0.000 2.313 292 V HA 0.037 4.157 4.120 0.000 0.000 0.252 292 V C 1.764 177.801 176.094 -0.095 0.000 1.112 292 V CA -0.064 62.173 62.300 -0.106 0.000 0.984 292 V CB 0.130 31.815 31.823 -0.230 0.000 1.157 292 V HN 0.941 nan 8.190 nan 0.000 0.493 293 T N 0.532 115.066 114.554 -0.034 0.000 2.849 293 T HA -0.189 4.161 4.350 0.000 0.000 0.270 293 T C 1.466 176.165 174.700 -0.001 0.000 1.066 293 T CA 1.827 63.922 62.100 -0.009 0.000 1.130 293 T CB -0.322 68.559 68.868 0.022 0.000 0.864 293 T HN 0.707 nan 8.240 nan 0.000 0.481 294 T N -1.755 112.802 114.554 0.004 0.000 3.069 294 T HA 0.324 4.674 4.350 0.000 0.000 0.252 294 T C 0.483 175.211 174.700 0.047 0.000 1.053 294 T CA -0.495 61.657 62.100 0.086 0.000 0.964 294 T CB 0.136 69.159 68.868 0.257 0.000 1.005 294 T HN 0.681 nan 8.240 nan 0.000 0.532 295 E N 0.000 120.106 120.200 -0.157 0.000 2.725 295 E HA 0.000 4.350 4.350 0.000 0.000 0.291 295 E CA 0.000 56.301 56.400 -0.165 0.000 0.976 295 E CB 0.000 29.502 29.700 -0.331 0.000 0.812 295 E HN 0.000 nan 8.360 nan 0.000 0.440