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 1ou5_1_A DATA FIRST_RESID -1 DATA SEQUENCE DKMKLQSPEF QSLFTEGLKS LTELFVKENH ELRIAGGAVR DLLNGVKPQD DATA SEQUENCE IDFATTATPT QMKEMFQSAG IRMINNRGEK HGTITARLHE ENFEITTLRI DATA SEQUENCE XXXXXXXXXX XXFTTDWQKD AERRDLTINS MFLGFDGTLF DYFNGYEDLK DATA SEQUENCE NKKVRFVGHA KQRIQEDYLR ILRYFRFYGR IVDKPGDHDP ETLEAIAENA DATA SEQUENCE KGLAGISGER IWVELKKILV GNHVNHLIHL IYDLDVAPYI GLPANASLEE DATA SEQUENCE FDKVSKNVDG FSPKPVTLLA SLFKVQDDVT KLDLRLKIAK EEKNLGLFIV DATA SEQUENCE KNRKDLIKAT DSSDPLKPYQ DFIIDSREPD ATTRVCELLK YQGEHCLLKE DATA SEQUENCE MQQWSI 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 D HA 0.000 nan 4.640 nan 0.000 0.175 -1 D C 0.000 176.292 176.300 -0.014 0.000 2.045 -1 D CA 0.000 53.985 54.000 -0.025 0.000 0.868 -1 D CB 0.000 40.772 40.800 -0.047 0.000 0.688 0 K N 0.170 120.557 120.400 -0.022 0.000 2.335 0 K HA 0.261 4.581 4.320 -0.001 0.000 0.195 0 K C 0.969 177.559 176.600 -0.018 0.000 1.058 0 K CA 0.135 56.413 56.287 -0.015 0.000 0.988 0 K CB 0.650 33.140 32.500 -0.016 0.000 0.880 0 K HN 0.202 nan 8.250 nan 0.000 0.513 1 M N 2.309 121.888 119.600 -0.034 0.000 2.108 1 M HA 0.206 4.685 4.480 -0.001 0.000 0.347 1 M C -0.243 176.024 176.300 -0.055 0.000 1.326 1 M CA -0.295 54.978 55.300 -0.044 0.000 1.126 1 M CB 0.479 33.040 32.600 -0.066 0.000 1.606 1 M HN -0.272 nan 8.290 nan 0.000 0.462 2 K N 2.162 122.540 120.400 -0.036 0.000 2.139 2 K HA 0.635 4.954 4.320 -0.001 0.000 0.243 2 K C -0.730 175.835 176.600 -0.058 0.000 0.983 2 K CA -0.580 55.685 56.287 -0.037 0.000 0.890 2 K CB 1.505 34.009 32.500 0.006 0.000 1.090 2 K HN 0.644 nan 8.250 nan 0.000 0.445 3 L N 1.594 122.757 121.223 -0.099 0.000 2.275 3 L HA 0.332 4.672 4.340 -0.001 0.000 0.288 3 L C -1.022 175.836 176.870 -0.019 0.000 1.046 3 L CA 0.054 54.815 54.840 -0.131 0.000 0.805 3 L CB 0.469 42.333 42.059 -0.325 0.000 1.193 3 L HN 0.469 nan 8.230 nan 0.000 0.426 4 Q N 4.262 124.090 119.800 0.047 0.000 2.567 4 Q HA 0.262 4.601 4.340 -0.001 0.000 0.233 4 Q C -1.508 174.573 176.000 0.134 0.000 0.833 4 Q CA -0.311 55.590 55.803 0.162 0.000 0.844 4 Q CB 2.075 30.924 28.738 0.185 0.000 1.423 4 Q HN 0.835 nan 8.270 nan 0.000 0.442 5 S N 0.767 116.573 115.700 0.177 0.000 2.638 5 S HA 0.661 5.131 4.470 -0.001 0.000 0.302 5 S C -1.930 172.765 174.600 0.159 0.000 1.096 5 S CA -1.156 57.123 58.200 0.132 0.000 0.953 5 S CB 2.153 65.414 63.200 0.102 0.000 1.107 5 S HN 0.273 nan 8.310 nan 0.000 0.503 6 P HA -0.174 nan 4.420 nan 0.000 0.215 6 P C 1.220 178.567 177.300 0.079 0.000 1.157 6 P CA 1.440 64.587 63.100 0.078 0.000 0.863 6 P CB -0.113 31.616 31.700 0.049 0.000 0.787 7 E N 0.295 120.545 120.200 0.083 0.000 2.035 7 E HA -0.243 4.106 4.350 -0.001 0.000 0.204 7 E C 2.140 178.797 176.600 0.095 0.000 1.025 7 E CA 1.120 57.563 56.400 0.070 0.000 0.835 7 E CB -1.707 28.036 29.700 0.071 0.000 0.764 7 E HN 0.196 nan 8.360 nan 0.000 0.457 8 F N 2.550 122.506 119.950 0.010 0.000 2.087 8 F HA -0.289 4.238 4.527 -0.001 0.000 0.299 8 F C 2.720 178.563 175.800 0.071 0.000 1.100 8 F CA 2.328 60.335 58.000 0.012 0.000 1.226 8 F CB -0.674 38.361 39.000 0.059 0.000 0.983 8 F HN 0.012 nan 8.300 nan 0.000 0.479 9 Q N 0.737 120.560 119.800 0.037 0.000 2.133 9 Q HA -0.242 4.098 4.340 -0.001 0.000 0.208 9 Q C 2.279 178.288 176.000 0.015 0.000 0.991 9 Q CA 2.788 58.605 55.803 0.024 0.000 0.867 9 Q CB -0.645 28.136 28.738 0.071 0.000 0.911 9 Q HN 0.559 nan 8.270 nan 0.000 0.417 10 S N -1.038 114.639 115.700 -0.040 0.000 2.522 10 S HA 0.002 4.472 4.470 -0.001 0.000 0.227 10 S C 1.775 176.290 174.600 -0.141 0.000 0.986 10 S CA 0.448 58.617 58.200 -0.051 0.000 0.929 10 S CB -0.333 62.846 63.200 -0.034 0.000 0.769 10 S HN 0.439 nan 8.310 nan 0.000 0.529 11 L N -0.252 120.781 121.223 -0.317 0.000 2.261 11 L HA 0.033 4.372 4.340 -0.001 0.000 0.216 11 L C 0.345 176.917 176.870 -0.498 0.000 1.114 11 L CA 0.780 55.355 54.840 -0.441 0.000 0.777 11 L CB -0.652 41.024 42.059 -0.638 0.000 0.910 11 L HN 0.295 nan 8.230 nan 0.000 0.440 12 F N 1.067 120.857 119.950 -0.266 0.000 2.678 12 F HA 0.043 4.569 4.527 -0.001 0.000 0.358 12 F C 1.506 177.218 175.800 -0.148 0.000 1.256 12 F CA -0.524 57.326 58.000 -0.249 0.000 1.278 12 F CB -0.901 37.916 39.000 -0.305 0.000 1.681 12 F HN -0.020 nan 8.300 nan 0.000 0.661 13 T N -2.347 112.205 114.554 -0.003 0.000 2.732 13 T HA 0.077 4.426 4.350 -0.001 0.000 0.287 13 T C 1.435 176.132 174.700 -0.005 0.000 0.993 13 T CA -0.739 61.365 62.100 0.007 0.000 0.966 13 T CB 0.809 69.689 68.868 0.019 0.000 1.047 13 T HN 0.437 nan 8.240 nan 0.000 0.527 14 E N 0.216 120.401 120.200 -0.024 0.000 2.267 14 E HA -0.064 4.286 4.350 -0.001 0.000 0.197 14 E C 1.844 178.267 176.600 -0.294 0.000 0.998 14 E CA 1.459 57.802 56.400 -0.095 0.000 0.830 14 E CB -0.834 28.855 29.700 -0.017 0.000 0.751 14 E HN 0.889 nan 8.360 nan 0.000 0.491 15 G N 0.654 109.347 108.800 -0.178 0.000 2.748 15 G HA2 0.056 4.015 3.960 -0.001 0.000 0.204 15 G HA3 0.056 4.015 3.960 -0.001 0.000 0.204 15 G C 1.454 176.269 174.900 -0.141 0.000 1.095 15 G CA -0.213 44.745 45.100 -0.237 0.000 0.775 15 G HN 0.159 nan 8.290 nan 0.000 0.531 16 L N 0.306 121.556 121.223 0.045 0.000 2.079 16 L HA -0.043 4.296 4.340 -0.001 0.000 0.210 16 L C 2.765 179.562 176.870 -0.122 0.000 1.081 16 L CA 1.279 56.101 54.840 -0.030 0.000 0.752 16 L CB -0.064 42.011 42.059 0.026 0.000 0.896 16 L HN 0.069 nan 8.230 nan 0.000 0.433 17 K N -0.695 119.666 120.400 -0.065 0.000 2.026 17 K HA -0.177 4.142 4.320 -0.001 0.000 0.208 17 K C 2.252 178.813 176.600 -0.065 0.000 1.048 17 K CA 1.569 57.831 56.287 -0.041 0.000 0.929 17 K CB -0.335 32.136 32.500 -0.047 0.000 0.713 17 K HN 0.256 nan 8.250 nan 0.000 0.439 18 S N 1.267 116.891 115.700 -0.127 0.000 2.399 18 S HA -0.085 4.384 4.470 -0.001 0.000 0.231 18 S C 1.993 176.554 174.600 -0.065 0.000 1.022 18 S CA 0.705 58.855 58.200 -0.084 0.000 0.983 18 S CB -0.120 63.025 63.200 -0.092 0.000 0.803 18 S HN 0.226 nan 8.310 nan 0.000 0.480 19 L N 0.660 121.769 121.223 -0.190 0.000 1.955 19 L HA -0.149 4.190 4.340 -0.001 0.000 0.213 19 L C 2.623 179.507 176.870 0.023 0.000 1.072 19 L CA 2.051 56.775 54.840 -0.193 0.000 0.755 19 L CB -1.189 40.511 42.059 -0.597 0.000 0.888 19 L HN 0.366 nan 8.230 nan 0.000 0.432 20 T N -0.871 113.702 114.554 0.031 0.000 2.597 20 T HA -0.336 4.013 4.350 -0.001 0.000 0.267 20 T C 1.617 176.416 174.700 0.165 0.000 1.053 20 T CA 1.899 64.109 62.100 0.184 0.000 1.165 20 T CB -0.389 68.621 68.868 0.235 0.000 0.863 20 T HN 0.393 nan 8.240 nan 0.000 0.427 21 E N 0.251 120.508 120.200 0.094 0.000 2.055 21 E HA -0.246 4.103 4.350 -0.001 0.000 0.209 21 E C 2.201 178.851 176.600 0.085 0.000 1.036 21 E CA 1.697 58.139 56.400 0.071 0.000 0.849 21 E CB -0.291 29.431 29.700 0.037 0.000 0.767 21 E HN 0.271 nan 8.360 nan 0.000 0.461 22 L N 0.078 121.359 121.223 0.097 0.000 1.989 22 L HA -0.178 4.161 4.340 -0.001 0.000 0.211 22 L C 2.281 179.192 176.870 0.068 0.000 1.071 22 L CA 1.821 56.702 54.840 0.068 0.000 0.749 22 L CB -0.743 41.366 42.059 0.082 0.000 0.890 22 L HN 0.198 nan 8.230 nan 0.000 0.431 23 F N -1.372 118.563 119.950 -0.025 0.000 2.408 23 F HA -0.163 4.364 4.527 -0.001 0.000 0.300 23 F C 2.142 177.948 175.800 0.009 0.000 1.090 23 F CA 1.169 59.172 58.000 0.004 0.000 1.427 23 F CB -0.540 38.477 39.000 0.028 0.000 1.070 23 F HN -0.041 nan 8.300 nan 0.000 0.549 24 V N -0.569 119.436 119.914 0.152 0.000 2.331 24 V HA -0.194 3.926 4.120 -0.001 0.000 0.242 24 V C 2.106 178.197 176.094 -0.006 0.000 1.034 24 V CA 1.428 63.773 62.300 0.074 0.000 1.027 24 V CB -0.563 31.307 31.823 0.078 0.000 0.667 24 V HN 0.132 nan 8.190 nan 0.000 0.457 25 K N 0.238 120.631 120.400 -0.013 0.000 2.209 25 K HA -0.196 4.123 4.320 -0.001 0.000 0.204 25 K C 1.863 178.407 176.600 -0.093 0.000 1.048 25 K CA 1.403 57.665 56.287 -0.043 0.000 0.940 25 K CB -0.080 32.403 32.500 -0.029 0.000 0.729 25 K HN 0.287 nan 8.250 nan 0.000 0.451 26 E N 0.882 121.004 120.200 -0.131 0.000 2.479 26 E HA -0.004 4.346 4.350 -0.001 0.000 0.193 26 E C -0.675 175.672 176.600 -0.421 0.000 1.049 26 E CA -0.118 56.152 56.400 -0.216 0.000 0.870 26 E CB -0.163 29.418 29.700 -0.199 0.000 0.944 26 E HN 0.118 nan 8.360 nan 0.000 0.492 27 N N 2.018 120.536 118.700 -0.304 0.000 2.501 27 N HA -0.220 4.519 4.740 -0.001 0.000 0.291 27 N C -1.861 173.286 175.510 -0.606 0.000 1.304 27 N CA 0.703 53.553 53.050 -0.335 0.000 0.686 27 N CB -0.985 37.332 38.487 -0.283 0.000 0.924 27 N HN 0.249 nan 8.380 nan 0.000 0.533 28 H N 1.204 120.275 119.070 0.002 0.000 3.243 28 H HA 0.094 4.650 4.556 -0.001 0.000 0.330 28 H C -0.525 174.891 175.328 0.147 0.000 1.269 28 H CA -0.519 55.552 56.048 0.039 0.000 1.632 28 H CB 0.705 30.434 29.762 -0.056 0.000 1.982 28 H HN 0.293 nan 8.280 nan 0.000 0.536 29 E N 2.748 123.069 120.200 0.203 0.000 2.652 29 E HA -0.001 4.348 4.350 -0.001 0.000 0.255 29 E C -0.290 176.391 176.600 0.135 0.000 0.952 29 E CA 0.333 56.812 56.400 0.131 0.000 0.947 29 E CB 0.780 30.533 29.700 0.088 0.000 0.912 29 E HN 0.484 nan 8.360 nan 0.000 0.489 30 L N 4.713 125.949 121.223 0.022 0.000 2.438 30 L HA 0.491 4.830 4.340 -0.001 0.000 0.270 30 L C -0.763 175.920 176.870 -0.312 0.000 0.972 30 L CA -0.591 54.201 54.840 -0.081 0.000 0.831 30 L CB 1.144 43.091 42.059 -0.187 0.000 1.273 30 L HN 0.479 nan 8.230 nan 0.000 0.405 31 R N 4.214 124.626 120.500 -0.146 0.000 2.922 31 R HA 0.635 4.975 4.340 -0.001 0.000 0.256 31 R C -1.009 175.376 176.300 0.142 0.000 1.138 31 R CA -0.852 55.148 56.100 -0.166 0.000 0.995 31 R CB 2.145 32.390 30.300 -0.092 0.000 1.226 31 R HN 0.671 nan 8.270 nan 0.000 0.481 32 I N -0.739 119.944 120.570 0.188 0.000 2.525 32 I HA 0.854 5.023 4.170 -0.001 0.000 0.301 32 I C -0.952 175.213 176.117 0.079 0.000 0.992 32 I CA -0.448 60.922 61.300 0.116 0.000 1.162 32 I CB 1.891 39.925 38.000 0.057 0.000 1.332 32 I HN 0.782 nan 8.210 nan 0.000 0.458 33 A N 4.074 126.886 122.820 -0.013 0.000 2.525 33 A HA 0.928 5.248 4.320 -0.001 0.000 0.291 33 A C 0.212 177.705 177.584 -0.151 0.000 1.268 33 A CA -0.283 51.688 52.037 -0.110 0.000 0.712 33 A CB 0.372 19.275 19.000 -0.163 0.000 1.320 33 A HN 1.933 nan 8.150 nan 0.000 0.456 34 G N -0.997 107.673 108.800 -0.216 0.000 2.601 34 G HA2 0.301 4.261 3.960 -0.001 0.000 0.261 34 G HA3 0.301 4.261 3.960 -0.001 0.000 0.261 34 G C 0.825 175.656 174.900 -0.115 0.000 1.289 34 G CA 0.218 45.224 45.100 -0.157 0.000 0.920 34 G HN 2.283 nan 8.290 nan 0.000 0.571 35 G N -1.589 107.170 108.800 -0.069 0.000 2.491 35 G HA2 0.602 4.561 3.960 -0.001 0.000 0.238 35 G HA3 0.602 4.561 3.960 -0.001 0.000 0.238 35 G C 1.118 175.985 174.900 -0.054 0.000 1.277 35 G CA 2.134 47.216 45.100 -0.030 0.000 0.851 35 G HN 2.574 nan 8.290 nan 0.000 0.573 36 A N 0.641 123.429 122.820 -0.053 0.000 3.974 36 A HA -0.105 4.215 4.320 -0.001 0.000 0.197 36 A C 1.117 178.659 177.584 -0.070 0.000 1.204 36 A CA 0.948 52.938 52.037 -0.079 0.000 1.540 36 A CB -1.587 17.334 19.000 -0.132 0.000 0.900 36 A HN 1.462 nan 8.150 nan 0.000 0.773 37 V N -0.563 119.314 119.914 -0.061 0.000 3.177 37 V HA 0.025 4.144 4.120 -0.001 0.000 0.220 37 V C 2.123 178.196 176.094 -0.035 0.000 1.395 37 V CA 1.440 63.705 62.300 -0.059 0.000 1.317 37 V CB 0.033 31.808 31.823 -0.081 0.000 1.148 37 V HN 0.774 nan 8.190 nan 0.000 0.499 38 R N 1.048 121.528 120.500 -0.034 0.000 2.073 38 R HA -0.037 4.303 4.340 -0.001 0.000 0.229 38 R C 1.579 177.876 176.300 -0.005 0.000 1.120 38 R CA 2.002 58.094 56.100 -0.014 0.000 0.967 38 R CB -0.863 29.414 30.300 -0.037 0.000 0.862 38 R HN 0.370 nan 8.270 nan 0.000 0.436 39 D N 1.344 121.740 120.400 -0.008 0.000 2.108 39 D HA -0.190 4.449 4.640 -0.001 0.000 0.190 39 D C 2.074 178.376 176.300 0.004 0.000 0.995 39 D CA 1.837 55.836 54.000 -0.002 0.000 0.834 39 D CB -0.295 40.500 40.800 -0.008 0.000 0.967 39 D HN 0.202 nan 8.370 nan 0.000 0.446 40 L N 0.643 121.868 121.223 0.005 0.000 1.997 40 L HA -0.244 4.096 4.340 -0.001 0.000 0.216 40 L C 2.777 179.659 176.870 0.020 0.000 1.074 40 L CA 1.002 55.854 54.840 0.020 0.000 0.763 40 L CB -0.519 41.545 42.059 0.009 0.000 0.890 40 L HN 0.088 nan 8.230 nan 0.000 0.434 41 L N -0.541 120.697 121.223 0.024 0.000 2.042 41 L HA -0.246 4.093 4.340 -0.001 0.000 0.210 41 L C 2.075 178.973 176.870 0.046 0.000 1.076 41 L CA 1.163 56.047 54.840 0.075 0.000 0.749 41 L CB -0.600 41.552 42.059 0.155 0.000 0.893 41 L HN 0.379 nan 8.230 nan 0.000 0.432 42 N N -0.468 118.242 118.700 0.016 0.000 2.515 42 N HA -0.022 4.717 4.740 -0.001 0.000 0.185 42 N C 1.451 176.963 175.510 0.003 0.000 1.109 42 N CA 1.085 54.133 53.050 -0.003 0.000 0.903 42 N CB 0.794 39.272 38.487 -0.014 0.000 0.969 42 N HN 0.483 nan 8.380 nan 0.000 0.450 43 G N -0.371 108.437 108.800 0.014 0.000 2.313 43 G HA2 -0.289 3.670 3.960 -0.001 0.000 0.215 43 G HA3 -0.289 3.670 3.960 -0.001 0.000 0.215 43 G C 0.160 175.068 174.900 0.013 0.000 1.023 43 G CA 0.141 45.251 45.100 0.017 0.000 0.626 43 G HN 0.335 nan 8.290 nan 0.000 0.503 44 V N 0.264 120.180 119.914 0.003 0.000 2.529 44 V HA 0.568 4.687 4.120 -0.001 0.000 0.292 44 V C 0.790 176.884 176.094 -0.001 0.000 1.028 44 V CA 0.027 62.325 62.300 -0.004 0.000 1.074 44 V CB 1.190 33.006 31.823 -0.011 0.000 0.958 44 V HN 0.584 nan 8.190 nan 0.000 0.481 45 K N 7.332 127.729 120.400 -0.005 0.000 2.416 45 K HA 0.213 4.533 4.320 -0.001 0.000 0.283 45 K C -1.019 175.565 176.600 -0.027 0.000 1.037 45 K CA -0.976 55.305 56.287 -0.010 0.000 0.995 45 K CB 0.927 33.416 32.500 -0.019 0.000 0.938 45 K HN 0.661 nan 8.250 nan 0.000 0.475 46 P HA -0.260 nan 4.420 nan 0.000 0.214 46 P C -0.702 176.558 177.300 -0.066 0.000 1.172 46 P CA 1.217 64.284 63.100 -0.056 0.000 0.925 46 P CB -0.036 31.613 31.700 -0.084 0.000 0.793 47 Q N -1.174 118.578 119.800 -0.080 0.000 3.050 47 Q HA -0.167 4.172 4.340 -0.001 0.000 0.074 47 Q C -0.395 175.556 176.000 -0.081 0.000 1.613 47 Q CA 1.065 56.822 55.803 -0.077 0.000 0.348 47 Q CB -1.731 26.972 28.738 -0.058 0.000 0.599 47 Q HN 0.313 nan 8.270 nan 0.000 0.321 48 D N 1.457 121.804 120.400 -0.089 0.000 2.835 48 D HA -0.197 4.443 4.640 -0.001 0.000 0.230 48 D C -0.301 175.938 176.300 -0.103 0.000 1.130 48 D CA 1.199 55.153 54.000 -0.078 0.000 0.738 48 D CB -0.891 39.877 40.800 -0.054 0.000 1.090 48 D HN 0.583 nan 8.370 nan 0.000 0.433 49 I N 0.178 120.647 120.570 -0.168 0.000 2.993 49 I HA -0.116 4.053 4.170 -0.001 0.000 0.301 49 I C 1.042 176.974 176.117 -0.307 0.000 1.229 49 I CA 0.820 61.934 61.300 -0.310 0.000 1.435 49 I CB 0.285 37.945 38.000 -0.566 0.000 1.328 49 I HN 0.054 nan 8.210 nan 0.000 0.584 50 D N 6.437 126.656 120.400 -0.301 0.000 2.477 50 D HA 0.303 4.942 4.640 -0.001 0.000 0.239 50 D C -0.633 175.577 176.300 -0.151 0.000 1.102 50 D CA -0.397 53.516 54.000 -0.145 0.000 0.901 50 D CB 0.167 40.932 40.800 -0.058 0.000 1.026 50 D HN 0.098 nan 8.370 nan 0.000 0.515 51 F N 1.747 121.755 119.950 0.097 0.000 2.450 51 F HA 0.499 5.025 4.527 -0.001 0.000 0.339 51 F C 1.145 177.013 175.800 0.114 0.000 1.146 51 F CA -0.277 57.792 58.000 0.116 0.000 1.267 51 F CB 1.064 40.136 39.000 0.121 0.000 1.178 51 F HN 0.328 nan 8.300 nan 0.000 0.585 52 A N 1.505 124.513 122.820 0.314 0.000 2.414 52 A HA 0.708 5.028 4.320 -0.001 0.000 0.306 52 A C -0.665 177.035 177.584 0.192 0.000 1.054 52 A CA -0.538 51.651 52.037 0.253 0.000 0.724 52 A CB 1.818 21.022 19.000 0.339 0.000 1.267 52 A HN 0.654 nan 8.150 nan 0.000 0.418 53 T N -0.439 114.223 114.554 0.179 0.000 2.916 53 T HA 0.451 4.801 4.350 -0.001 0.000 0.305 53 T C 0.663 175.445 174.700 0.137 0.000 1.119 53 T CA 0.517 62.730 62.100 0.189 0.000 1.008 53 T CB 1.847 70.922 68.868 0.346 0.000 1.129 53 T HN 0.704 nan 8.240 nan 0.000 0.480 54 T N 2.130 116.759 114.554 0.125 0.000 3.088 54 T HA 0.403 4.752 4.350 -0.001 0.000 0.259 54 T C 0.792 175.503 174.700 0.018 0.000 1.122 54 T CA 0.693 62.844 62.100 0.086 0.000 1.095 54 T CB -0.623 68.312 68.868 0.112 0.000 0.930 54 T HN 0.803 nan 8.240 nan 0.000 0.508 55 A N 1.779 124.545 122.820 -0.091 0.000 2.388 55 A HA 0.533 4.853 4.320 -0.001 0.000 0.257 55 A C 0.809 178.284 177.584 -0.182 0.000 1.095 55 A CA -0.346 51.446 52.037 -0.408 0.000 0.791 55 A CB 0.171 18.637 19.000 -0.889 0.000 1.029 55 A HN 0.543 nan 8.150 nan 0.000 0.489 56 T N 0.548 115.002 114.554 -0.166 0.000 2.898 56 T HA 0.359 4.708 4.350 -0.001 0.000 0.301 56 T C -1.409 173.238 174.700 -0.089 0.000 1.049 56 T CA -0.969 61.083 62.100 -0.079 0.000 1.095 56 T CB 0.898 69.743 68.868 -0.039 0.000 0.976 56 T HN 0.468 nan 8.240 nan 0.000 0.539 57 P HA -0.105 nan 4.420 nan 0.000 0.217 57 P C 1.502 178.788 177.300 -0.022 0.000 1.150 57 P CA 1.155 64.193 63.100 -0.104 0.000 0.832 57 P CB -0.370 31.094 31.700 -0.393 0.000 0.787 58 T N 1.856 116.411 114.554 0.002 0.000 2.570 58 T HA -0.231 4.118 4.350 -0.001 0.000 0.266 58 T C 1.963 176.668 174.700 0.009 0.000 1.071 58 T CA 2.256 64.385 62.100 0.048 0.000 1.172 58 T CB -1.057 67.840 68.868 0.049 0.000 0.864 58 T HN 0.456 nan 8.240 nan 0.000 0.421 59 Q N 0.448 120.221 119.800 -0.045 0.000 2.488 59 Q HA 0.112 4.452 4.340 -0.001 0.000 0.211 59 Q C 2.091 177.998 176.000 -0.154 0.000 0.967 59 Q CA 0.702 56.453 55.803 -0.087 0.000 0.926 59 Q CB -0.495 28.176 28.738 -0.110 0.000 0.992 59 Q HN 0.500 nan 8.270 nan 0.000 0.506 60 M N 0.990 120.513 119.600 -0.128 0.000 2.123 60 M HA -0.086 4.394 4.480 -0.001 0.000 0.263 60 M C 2.306 178.576 176.300 -0.050 0.000 1.069 60 M CA 1.450 56.639 55.300 -0.185 0.000 1.133 60 M CB -0.181 32.462 32.600 0.072 0.000 1.356 60 M HN 0.180 nan 8.290 nan 0.000 0.415 61 K N 0.979 121.457 120.400 0.130 0.000 2.026 61 K HA -0.217 4.102 4.320 -0.001 0.000 0.208 61 K C 1.571 178.223 176.600 0.086 0.000 1.048 61 K CA 1.589 57.991 56.287 0.191 0.000 0.929 61 K CB -0.132 32.459 32.500 0.151 0.000 0.713 61 K HN 0.233 nan 8.250 nan 0.000 0.439 62 E N -0.063 120.149 120.200 0.021 0.000 2.533 62 E HA -0.141 4.208 4.350 -0.001 0.000 0.203 62 E C 1.468 178.038 176.600 -0.051 0.000 1.101 62 E CA 0.326 56.724 56.400 -0.003 0.000 0.894 62 E CB 0.100 29.795 29.700 -0.008 0.000 0.843 62 E HN 0.398 nan 8.360 nan 0.000 0.552 63 M N -1.354 118.179 119.600 -0.112 0.000 2.627 63 M HA 0.089 4.568 4.480 -0.001 0.000 0.236 63 M C 0.586 176.771 176.300 -0.192 0.000 1.483 63 M CA 0.193 55.356 55.300 -0.228 0.000 1.139 63 M CB 0.312 32.640 32.600 -0.455 0.000 1.399 63 M HN 0.073 nan 8.290 nan 0.000 0.549 64 F N 1.410 121.352 119.950 -0.014 0.000 2.163 64 F HA -0.048 4.479 4.527 -0.001 0.000 0.297 64 F C 2.662 178.471 175.800 0.015 0.000 1.094 64 F CA 1.160 59.168 58.000 0.013 0.000 1.290 64 F CB -0.861 38.160 39.000 0.035 0.000 1.017 64 F HN 0.165 nan 8.300 nan 0.000 0.483 65 Q N -0.035 119.890 119.800 0.208 0.000 2.096 65 Q HA -0.186 4.154 4.340 -0.001 0.000 0.204 65 Q C 2.560 178.607 176.000 0.077 0.000 0.982 65 Q CA 1.688 57.564 55.803 0.120 0.000 0.850 65 Q CB -0.998 27.794 28.738 0.090 0.000 0.901 65 Q HN 0.379 nan 8.270 nan 0.000 0.422 66 S N 0.238 115.968 115.700 0.050 0.000 2.353 66 S HA -0.138 4.332 4.470 -0.001 0.000 0.222 66 S C 1.643 176.262 174.600 0.033 0.000 1.035 66 S CA 1.428 59.642 58.200 0.023 0.000 1.025 66 S CB -0.125 63.069 63.200 -0.010 0.000 0.902 66 S HN 0.410 nan 8.310 nan 0.000 0.440 67 A N -0.234 122.615 122.820 0.048 0.000 2.302 67 A HA 0.516 4.835 4.320 -0.001 0.000 0.219 67 A C 1.366 179.002 177.584 0.086 0.000 1.243 67 A CA 0.636 52.710 52.037 0.061 0.000 0.856 67 A CB -1.301 17.738 19.000 0.065 0.000 0.893 67 A HN 1.423 nan 8.150 nan 0.000 0.491 68 G N 0.142 108.993 108.800 0.086 0.000 2.366 68 G HA2 -0.235 3.725 3.960 -0.001 0.000 0.299 68 G HA3 -0.235 3.725 3.960 -0.001 0.000 0.299 68 G C -0.103 174.851 174.900 0.090 0.000 1.020 68 G CA 0.554 45.700 45.100 0.077 0.000 1.026 68 G HN 0.580 nan 8.290 nan 0.000 0.512 69 I N -0.085 120.568 120.570 0.138 0.000 2.339 69 I HA 0.316 4.485 4.170 -0.001 0.000 0.290 69 I C 0.987 177.122 176.117 0.030 0.000 0.994 69 I CA -1.002 60.365 61.300 0.111 0.000 1.191 69 I CB 1.379 39.513 38.000 0.224 0.000 1.343 69 I HN 0.220 nan 8.210 nan 0.000 0.458 70 R N 7.136 127.636 120.500 -0.000 0.000 2.522 70 R HA 0.311 4.650 4.340 -0.001 0.000 0.284 70 R C -0.739 175.509 176.300 -0.087 0.000 1.032 70 R CA 0.120 56.208 56.100 -0.020 0.000 1.049 70 R CB 0.555 30.852 30.300 -0.004 0.000 0.956 70 R HN 0.596 nan 8.270 nan 0.000 0.422 71 M N 6.402 125.954 119.600 -0.079 0.000 2.472 71 M HA 0.445 4.924 4.480 -0.001 0.000 0.331 71 M C -0.194 176.082 176.300 -0.040 0.000 1.170 71 M CA -0.908 54.324 55.300 -0.113 0.000 1.009 71 M CB 1.798 34.347 32.600 -0.084 0.000 1.672 71 M HN 0.519 nan 8.290 nan 0.000 0.453 72 I N -1.043 119.511 120.570 -0.028 0.000 2.828 72 I HA 0.581 4.751 4.170 -0.001 0.000 0.302 72 I C -1.076 175.050 176.117 0.015 0.000 1.101 72 I CA -0.872 60.428 61.300 -0.001 0.000 1.031 72 I CB 2.118 40.118 38.000 0.001 0.000 1.231 72 I HN 0.895 nan 8.210 nan 0.000 0.427 73 N N 2.691 121.403 118.700 0.019 0.000 2.695 73 N HA -0.155 4.585 4.740 -0.001 0.000 0.281 73 N C -1.123 174.407 175.510 0.034 0.000 1.648 73 N CA 0.214 53.279 53.050 0.025 0.000 1.250 73 N CB -0.518 37.985 38.487 0.026 0.000 0.876 73 N HN 0.767 nan 8.380 nan 0.000 0.473 74 N N 0.715 119.433 118.700 0.030 0.000 2.681 74 N HA 0.568 5.307 4.740 -0.001 0.000 0.311 74 N C 0.105 175.633 175.510 0.029 0.000 1.303 74 N CA -0.347 52.722 53.050 0.033 0.000 0.926 74 N CB 0.556 39.059 38.487 0.026 0.000 1.136 74 N HN 0.510 nan 8.380 nan 0.000 0.592 75 R N -1.442 119.072 120.500 0.023 0.000 3.461 75 R HA -0.116 4.223 4.340 -0.001 0.000 0.302 75 R C 0.983 177.297 176.300 0.024 0.000 1.137 75 R CA 0.343 56.455 56.100 0.018 0.000 0.796 75 R CB -2.164 28.149 30.300 0.021 0.000 1.413 75 R HN 0.760 nan 8.270 nan 0.000 0.454 76 G N 0.939 109.757 108.800 0.029 0.000 2.596 76 G HA2 -0.396 3.564 3.960 -0.001 0.000 0.223 76 G HA3 -0.396 3.564 3.960 -0.001 0.000 0.223 76 G C 0.894 175.818 174.900 0.040 0.000 1.120 76 G CA 1.625 46.757 45.100 0.053 0.000 0.752 76 G HN 0.675 nan 8.290 nan 0.000 0.596 77 E N -1.052 119.151 120.200 0.005 0.000 4.579 77 E HA -0.499 3.851 4.350 -0.001 0.000 0.194 77 E C 2.073 178.675 176.600 0.003 0.000 1.375 77 E CA 2.412 58.812 56.400 -0.001 0.000 2.197 77 E CB -0.870 28.836 29.700 0.010 0.000 1.934 77 E HN 0.461 nan 8.360 nan 0.000 0.272 78 K N -1.012 119.404 120.400 0.026 0.000 1.969 78 K HA -0.177 4.143 4.320 -0.001 0.000 0.216 78 K C 1.494 178.152 176.600 0.096 0.000 1.048 78 K CA 2.493 58.797 56.287 0.027 0.000 0.948 78 K CB -0.145 32.370 32.500 0.025 0.000 0.726 78 K HN 0.537 nan 8.250 nan 0.000 0.442 79 H N -4.778 114.279 119.070 -0.022 0.000 4.100 79 H HA -0.154 4.402 4.556 -0.001 0.000 0.183 79 H C 1.082 176.416 175.328 0.010 0.000 0.921 79 H CA 1.959 58.002 56.048 -0.008 0.000 1.128 79 H CB -1.536 28.208 29.762 -0.029 0.000 0.918 79 H HN 0.396 nan 8.280 nan 0.000 0.797 80 G N -0.210 108.513 108.800 -0.129 0.000 4.217 80 G HA2 -0.405 3.555 3.960 -0.001 0.000 0.366 80 G HA3 -0.405 3.555 3.960 -0.001 0.000 0.366 80 G C 0.583 175.435 174.900 -0.081 0.000 1.707 80 G CA 2.541 47.564 45.100 -0.127 0.000 1.697 80 G HN 1.099 nan 8.290 nan 0.000 0.855 81 T N 1.935 116.497 114.554 0.013 0.000 2.919 81 T HA 0.557 4.907 4.350 -0.001 0.000 0.302 81 T C 0.364 175.110 174.700 0.075 0.000 1.031 81 T CA 0.512 62.650 62.100 0.063 0.000 1.127 81 T CB 1.326 70.242 68.868 0.079 0.000 0.952 81 T HN 0.456 nan 8.240 nan 0.000 0.540 82 I N 1.447 122.084 120.570 0.112 0.000 2.865 82 I HA 0.367 4.536 4.170 -0.001 0.000 0.302 82 I C -0.370 175.812 176.117 0.108 0.000 1.140 82 I CA -0.858 60.513 61.300 0.118 0.000 1.021 82 I CB 2.749 40.850 38.000 0.168 0.000 1.233 82 I HN 0.529 nan 8.210 nan 0.000 0.427 83 T N 3.850 118.427 114.554 0.038 0.000 2.840 83 T HA 0.667 5.016 4.350 -0.001 0.000 0.287 83 T C -0.323 174.306 174.700 -0.117 0.000 0.991 83 T CA -0.469 61.640 62.100 0.016 0.000 0.964 83 T CB 1.633 70.521 68.868 0.033 0.000 0.954 83 T HN 0.651 nan 8.240 nan 0.000 0.438 84 A N 2.609 125.336 122.820 -0.156 0.000 2.261 84 A HA 0.769 5.088 4.320 -0.001 0.000 0.323 84 A C 1.151 178.748 177.584 0.021 0.000 1.107 84 A CA -0.632 51.218 52.037 -0.311 0.000 0.883 84 A CB 1.104 19.718 19.000 -0.642 0.000 1.251 84 A HN 0.705 nan 8.150 nan 0.000 0.502 85 R N -0.855 119.660 120.500 0.025 0.000 2.102 85 R HA 0.276 4.615 4.340 -0.001 0.000 0.208 85 R C -0.265 176.193 176.300 0.263 0.000 1.131 85 R CA 0.198 56.379 56.100 0.134 0.000 1.054 85 R CB -0.536 29.802 30.300 0.063 0.000 0.954 85 R HN 0.770 nan 8.270 nan 0.000 0.465 86 L N 3.084 124.418 121.223 0.184 0.000 3.212 86 L HA -0.261 4.078 4.340 -0.001 0.000 0.540 86 L C -0.324 176.783 176.870 0.395 0.000 1.001 86 L CA 0.464 55.458 54.840 0.257 0.000 1.266 86 L CB -0.644 41.448 42.059 0.054 0.000 1.138 86 L HN 0.675 nan 8.230 nan 0.000 0.581 87 H N 0.980 120.104 119.070 0.090 0.000 3.141 87 H HA -0.187 4.368 4.556 -0.001 0.000 0.260 87 H C 0.502 175.873 175.328 0.072 0.000 1.132 87 H CA 1.302 57.395 56.048 0.076 0.000 1.171 87 H CB -0.963 28.846 29.762 0.079 0.000 1.274 87 H HN 0.724 nan 8.280 nan 0.000 0.329 88 E N -1.613 118.687 120.200 0.167 0.000 2.824 88 E HA -0.198 4.152 4.350 -0.001 0.000 0.196 88 E C 0.645 177.303 176.600 0.096 0.000 1.325 88 E CA 0.964 57.423 56.400 0.098 0.000 0.734 88 E CB -1.409 28.325 29.700 0.055 0.000 1.131 88 E HN 0.858 nan 8.360 nan 0.000 0.410 89 E N 0.921 121.183 120.200 0.104 0.000 2.820 89 E HA 0.102 4.452 4.350 -0.001 0.000 0.210 89 E C -0.645 175.838 176.600 -0.195 0.000 1.005 89 E CA 0.493 56.873 56.400 -0.033 0.000 1.678 89 E CB 0.537 30.249 29.700 0.021 0.000 2.013 89 E HN 0.439 nan 8.360 nan 0.000 1.011 90 N N -0.619 118.053 118.700 -0.048 0.000 4.158 90 N HA -0.167 4.573 4.740 -0.001 0.000 0.317 90 N C -1.831 173.488 175.510 -0.318 0.000 2.211 90 N CA 0.677 53.697 53.050 -0.051 0.000 2.884 90 N CB -0.279 38.166 38.487 -0.070 0.000 0.321 90 N HN 0.046 nan 8.380 nan 0.000 0.668 91 F N 1.491 121.442 119.950 0.002 0.000 2.716 91 F HA 0.224 4.751 4.527 -0.001 0.000 0.354 91 F C 0.400 176.257 175.800 0.094 0.000 1.168 91 F CA -0.634 57.389 58.000 0.039 0.000 1.045 91 F CB 1.467 40.371 39.000 -0.159 0.000 1.311 91 F HN 0.328 nan 8.300 nan 0.000 0.477 92 E N 4.496 124.874 120.200 0.297 0.000 1.881 92 E HA 0.163 4.513 4.350 -0.001 0.000 0.264 92 E C -0.342 176.453 176.600 0.327 0.000 1.243 92 E CA -0.182 56.361 56.400 0.240 0.000 0.965 92 E CB 0.147 29.943 29.700 0.159 0.000 1.055 92 E HN 0.300 nan 8.360 nan 0.000 0.412 93 I N 3.423 124.158 120.570 0.275 0.000 2.440 93 I HA 0.246 4.416 4.170 -0.001 0.000 0.294 93 I C 0.410 176.660 176.117 0.220 0.000 0.995 93 I CA -0.327 61.139 61.300 0.277 0.000 1.306 93 I CB 1.328 39.506 38.000 0.297 0.000 1.407 93 I HN 0.329 nan 8.210 nan 0.000 0.501 94 T N 4.178 118.857 114.554 0.207 0.000 2.916 94 T HA 0.370 4.719 4.350 -0.001 0.000 0.298 94 T C 0.118 174.904 174.700 0.143 0.000 1.031 94 T CA -0.440 61.750 62.100 0.150 0.000 0.993 94 T CB 1.910 70.859 68.868 0.136 0.000 1.045 94 T HN 0.551 nan 8.240 nan 0.000 0.454 95 T N 3.098 117.710 114.554 0.098 0.000 2.849 95 T HA 0.505 4.854 4.350 -0.001 0.000 0.284 95 T C 0.467 175.234 174.700 0.112 0.000 1.004 95 T CA -0.616 61.539 62.100 0.091 0.000 1.021 95 T CB 0.320 69.214 68.868 0.043 0.000 1.013 95 T HN 0.203 nan 8.240 nan 0.000 0.527 96 L N 1.491 122.787 121.223 0.121 0.000 2.475 96 L HA 0.633 4.973 4.340 -0.001 0.000 0.253 96 L C 0.676 177.639 176.870 0.155 0.000 1.198 96 L CA -0.036 54.891 54.840 0.144 0.000 0.814 96 L CB 0.066 42.203 42.059 0.129 0.000 1.134 96 L HN 0.534 nan 8.230 nan 0.000 0.478 97 R N 0.322 120.929 120.500 0.178 0.000 2.687 97 R HA 0.681 5.021 4.340 -0.001 0.000 0.265 97 R C -1.941 174.496 176.300 0.228 0.000 1.048 97 R CA -0.471 55.761 56.100 0.220 0.000 0.884 97 R CB 1.336 31.771 30.300 0.225 0.000 1.258 97 R HN 0.642 nan 8.270 nan 0.000 0.469 112 T N 2.491 117.233 114.554 0.314 0.000 2.672 112 T HA 0.223 4.573 4.350 -0.001 0.000 0.225 112 T C 0.287 175.078 174.700 0.152 0.000 1.120 112 T CA 0.833 63.042 62.100 0.181 0.000 2.445 112 T CB -1.164 67.776 68.868 0.120 0.000 1.053 112 T HN 0.515 nan 8.240 nan 0.000 0.464 113 T N 1.535 116.194 114.554 0.175 0.000 2.924 113 T HA 0.294 4.644 4.350 -0.001 0.000 0.301 113 T C 0.658 175.461 174.700 0.172 0.000 1.120 113 T CA -0.721 61.484 62.100 0.176 0.000 0.940 113 T CB 0.617 69.653 68.868 0.280 0.000 1.591 113 T HN 0.410 nan 8.240 nan 0.000 0.578 114 D N -0.336 120.197 120.400 0.223 0.000 2.936 114 D HA 0.075 4.715 4.640 -0.001 0.000 0.297 114 D C -0.207 176.234 176.300 0.236 0.000 1.677 114 D CA -0.156 53.951 54.000 0.178 0.000 0.821 114 D CB 0.226 41.093 40.800 0.111 0.000 1.358 114 D HN 0.692 nan 8.370 nan 0.000 0.448 115 W N 1.754 123.036 121.300 -0.031 0.000 2.937 115 W HA 0.295 4.954 4.660 -0.001 0.000 0.435 115 W C 0.242 176.695 176.519 -0.112 0.000 0.912 115 W CA -0.444 56.869 57.345 -0.055 0.000 2.209 115 W CB -0.543 28.896 29.460 -0.035 0.000 1.144 115 W HN -0.158 nan 8.180 nan 0.000 0.762 116 Q N 0.718 120.414 119.800 -0.174 0.000 2.344 116 Q HA -0.255 4.084 4.340 -0.001 0.000 0.241 116 Q C 0.426 176.028 176.000 -0.664 0.000 0.966 116 Q CA 1.268 56.814 55.803 -0.428 0.000 1.143 116 Q CB -1.336 27.167 28.738 -0.392 0.000 1.684 116 Q HN 0.355 nan 8.270 nan 0.000 0.552 117 K N 0.844 120.713 120.400 -0.886 0.000 3.095 117 K HA 0.087 4.407 4.320 -0.001 0.000 0.220 117 K C 0.596 176.808 176.600 -0.647 0.000 1.216 117 K CA -0.062 55.559 56.287 -1.110 0.000 1.167 117 K CB 0.472 31.664 32.500 -2.180 0.000 1.199 117 K HN 0.092 nan 8.250 nan 0.000 0.458 118 D N 0.304 120.554 120.400 -0.249 0.000 2.240 118 D HA 0.040 4.679 4.640 -0.001 0.000 0.206 118 D C 1.513 177.833 176.300 0.034 0.000 0.963 118 D CA 0.654 54.658 54.000 0.007 0.000 0.863 118 D CB 0.557 41.467 40.800 0.184 0.000 0.973 118 D HN 0.186 nan 8.370 nan 0.000 0.501 119 A N 0.739 123.593 122.820 0.056 0.000 1.948 119 A HA -0.251 4.069 4.320 -0.001 0.000 0.220 119 A C 2.102 179.698 177.584 0.019 0.000 1.177 119 A CA 2.116 54.197 52.037 0.073 0.000 0.636 119 A CB -0.790 18.349 19.000 0.232 0.000 0.815 119 A HN 0.294 nan 8.150 nan 0.000 0.449 120 E N 0.560 120.765 120.200 0.007 0.000 2.118 120 E HA -0.250 4.099 4.350 -0.001 0.000 0.195 120 E C 2.055 178.609 176.600 -0.076 0.000 0.992 120 E CA 1.820 58.193 56.400 -0.045 0.000 0.804 120 E CB -0.298 29.394 29.700 -0.014 0.000 0.741 120 E HN 0.763 nan 8.360 nan 0.000 0.458 121 R N -0.132 120.354 120.500 -0.023 0.000 2.189 121 R HA 0.038 4.378 4.340 -0.001 0.000 0.218 121 R C 0.591 176.877 176.300 -0.024 0.000 1.074 121 R CA 0.017 56.118 56.100 0.003 0.000 0.991 121 R CB -0.084 30.251 30.300 0.058 0.000 0.883 121 R HN -0.119 nan 8.270 nan 0.000 0.457 122 R N 1.804 122.267 120.500 -0.062 0.000 2.811 122 R HA -0.032 4.307 4.340 -0.001 0.000 0.265 122 R C 0.195 176.439 176.300 -0.093 0.000 1.026 122 R CA 0.376 56.425 56.100 -0.085 0.000 1.142 122 R CB 0.195 30.419 30.300 -0.127 0.000 1.027 122 R HN 0.233 nan 8.270 nan 0.000 0.465 123 D N 0.682 121.033 120.400 -0.081 0.000 2.120 123 D HA -0.063 4.576 4.640 -0.001 0.000 0.216 123 D C 0.333 176.565 176.300 -0.113 0.000 0.999 123 D CA 1.442 55.409 54.000 -0.056 0.000 0.903 123 D CB 0.012 40.748 40.800 -0.107 0.000 1.104 123 D HN 0.261 nan 8.370 nan 0.000 0.466 124 L N -0.697 120.374 121.223 -0.253 0.000 2.301 124 L HA 0.309 4.648 4.340 -0.001 0.000 0.264 124 L C 1.714 178.428 176.870 -0.261 0.000 1.016 124 L CA -0.608 54.039 54.840 -0.322 0.000 0.821 124 L CB 1.762 43.534 42.059 -0.478 0.000 1.346 124 L HN 0.156 nan 8.230 nan 0.000 0.429 125 T N -1.623 112.810 114.554 -0.202 0.000 2.565 125 T HA -0.258 4.092 4.350 -0.001 0.000 0.265 125 T C 1.678 176.315 174.700 -0.105 0.000 1.082 125 T CA 1.419 63.457 62.100 -0.103 0.000 1.173 125 T CB -0.400 68.445 68.868 -0.038 0.000 0.864 125 T HN 0.411 nan 8.240 nan 0.000 0.425 126 I N 3.307 123.780 120.570 -0.162 0.000 2.227 126 I HA -0.190 3.980 4.170 -0.001 0.000 0.250 126 I C 1.606 177.607 176.117 -0.193 0.000 1.087 126 I CA 1.549 62.743 61.300 -0.176 0.000 1.352 126 I CB -1.445 36.395 38.000 -0.266 0.000 1.043 126 I HN 0.447 nan 8.210 nan 0.000 0.425 127 N N 0.199 118.746 118.700 -0.255 0.000 2.268 127 N HA 0.023 4.763 4.740 -0.001 0.000 0.204 127 N C 1.035 176.421 175.510 -0.206 0.000 1.124 127 N CA 0.428 53.340 53.050 -0.230 0.000 0.838 127 N CB 0.243 38.570 38.487 -0.267 0.000 0.994 127 N HN 0.385 nan 8.380 nan 0.000 0.489 128 S N -0.864 114.744 115.700 -0.153 0.000 2.561 128 S HA 0.352 4.821 4.470 -0.001 0.000 0.245 128 S C 0.542 175.080 174.600 -0.103 0.000 1.001 128 S CA -0.521 57.608 58.200 -0.120 0.000 1.002 128 S CB 0.103 63.312 63.200 0.015 0.000 0.805 128 S HN 0.036 nan 8.310 nan 0.000 0.458 129 M N 0.935 120.427 119.600 -0.181 0.000 2.613 129 M HA 0.619 5.098 4.480 -0.001 0.000 0.301 129 M C -1.143 174.952 176.300 -0.342 0.000 1.205 129 M CA -0.584 54.664 55.300 -0.087 0.000 0.950 129 M CB 1.207 33.810 32.600 0.005 0.000 1.585 129 M HN 0.203 nan 8.290 nan 0.000 0.490 130 F N 0.529 120.542 119.950 0.105 0.000 2.613 130 F HA 0.662 5.189 4.527 -0.001 0.000 0.314 130 F C -0.907 174.752 175.800 -0.235 0.000 1.075 130 F CA -0.709 57.287 58.000 -0.006 0.000 0.945 130 F CB 1.595 40.678 39.000 0.138 0.000 1.310 130 F HN 0.290 nan 8.300 nan 0.000 0.467 131 L N 1.657 122.840 121.223 -0.066 0.000 2.446 131 L HA 0.551 4.891 4.340 -0.001 0.000 0.268 131 L C 0.010 176.754 176.870 -0.211 0.000 0.975 131 L CA -0.584 54.123 54.840 -0.221 0.000 0.848 131 L CB 1.543 43.540 42.059 -0.104 0.000 1.225 131 L HN 0.789 nan 8.230 nan 0.000 0.410 132 G N 1.657 110.204 108.800 -0.422 0.000 2.594 132 G HA2 0.127 4.087 3.960 -0.001 0.000 0.243 132 G HA3 0.127 4.087 3.960 -0.001 0.000 0.243 132 G C 0.445 175.478 174.900 0.223 0.000 1.229 132 G CA -0.253 44.715 45.100 -0.221 0.000 0.843 132 G HN 0.677 nan 8.290 nan 0.000 0.578 133 F N -0.387 119.720 119.950 0.263 0.000 2.771 133 F HA -0.043 4.483 4.527 -0.001 0.000 0.299 133 F C 1.921 177.965 175.800 0.406 0.000 1.177 133 F CA -0.108 58.208 58.000 0.527 0.000 1.450 133 F CB 0.319 39.608 39.000 0.481 0.000 1.114 133 F HN 0.423 nan 8.300 nan 0.000 0.587 134 D N 0.288 120.912 120.400 0.373 0.000 2.084 134 D HA -0.079 4.561 4.640 -0.001 0.000 0.196 134 D C 1.991 178.458 176.300 0.279 0.000 0.985 134 D CA 1.669 55.807 54.000 0.231 0.000 0.826 134 D CB -0.319 40.560 40.800 0.132 0.000 0.978 134 D HN 0.358 nan 8.370 nan 0.000 0.456 135 G N 0.193 109.103 108.800 0.183 0.000 2.174 135 G HA2 -0.158 3.802 3.960 -0.001 0.000 0.140 135 G HA3 -0.158 3.802 3.960 -0.001 0.000 0.140 135 G C -0.051 174.785 174.900 -0.107 0.000 1.031 135 G CA -0.177 44.897 45.100 -0.044 0.000 0.728 135 G HN 0.184 nan 8.290 nan 0.000 0.496 136 T N 2.836 117.355 114.554 -0.059 0.000 2.738 136 T HA 0.441 4.791 4.350 -0.001 0.000 0.293 136 T C 0.379 174.977 174.700 -0.171 0.000 0.913 136 T CA -0.120 61.957 62.100 -0.038 0.000 1.103 136 T CB 1.418 70.354 68.868 0.113 0.000 0.880 136 T HN 0.314 nan 8.240 nan 0.000 0.526 137 L N 5.915 127.083 121.223 -0.092 0.000 2.319 137 L HA 0.436 4.775 4.340 -0.001 0.000 0.280 137 L C -0.810 176.178 176.870 0.197 0.000 1.099 137 L CA -0.200 54.586 54.840 -0.090 0.000 0.828 137 L CB -0.334 41.621 42.059 -0.174 0.000 1.150 137 L HN 0.665 nan 8.230 nan 0.000 0.442 138 F N 5.018 124.986 119.950 0.031 0.000 2.334 138 F HA 0.144 4.671 4.527 -0.001 0.000 0.367 138 F C 0.914 176.753 175.800 0.065 0.000 1.115 138 F CA -0.999 57.024 58.000 0.038 0.000 1.116 138 F CB 1.461 40.652 39.000 0.318 0.000 1.230 138 F HN 0.573 nan 8.300 nan 0.000 0.484 139 D N 1.702 122.107 120.400 0.009 0.000 2.196 139 D HA -0.063 4.577 4.640 -0.001 0.000 0.228 139 D C 0.884 177.242 176.300 0.096 0.000 1.028 139 D CA 1.484 55.510 54.000 0.043 0.000 0.924 139 D CB 0.062 40.848 40.800 -0.023 0.000 1.025 139 D HN 0.623 nan 8.370 nan 0.000 0.438 140 Y N -2.962 117.240 120.300 -0.164 0.000 4.168 140 Y HA -0.278 4.271 4.550 -0.001 0.000 0.342 140 Y C 0.546 175.853 175.900 -0.988 0.000 1.201 140 Y CA 0.699 58.469 58.100 -0.551 0.000 1.722 140 Y CB -1.100 37.000 38.460 -0.599 0.000 0.841 140 Y HN 0.038 nan 8.280 nan 0.000 0.405 141 F N 0.164 120.188 119.950 0.124 0.000 2.608 141 F HA 0.340 4.866 4.527 -0.001 0.000 0.383 141 F C 0.623 176.447 175.800 0.040 0.000 1.371 141 F CA -0.627 57.411 58.000 0.064 0.000 1.123 141 F CB -0.054 38.972 39.000 0.043 0.000 1.207 141 F HN 0.029 nan 8.300 nan 0.000 0.512 142 N N 0.355 119.133 118.700 0.130 0.000 2.678 142 N HA -0.238 4.502 4.740 -0.001 0.000 0.249 142 N C 1.666 177.245 175.510 0.115 0.000 1.119 142 N CA 0.270 53.382 53.050 0.104 0.000 0.718 142 N CB -0.374 38.165 38.487 0.086 0.000 1.060 142 N HN 0.692 nan 8.380 nan 0.000 0.552 143 G N -0.146 108.740 108.800 0.143 0.000 2.421 143 G HA2 -0.302 3.657 3.960 -0.001 0.000 0.216 143 G HA3 -0.302 3.657 3.960 -0.001 0.000 0.216 143 G C 0.882 175.836 174.900 0.091 0.000 1.171 143 G CA 1.038 46.200 45.100 0.104 0.000 0.775 143 G HN 0.557 nan 8.290 nan 0.000 0.543 144 Y N 1.376 121.678 120.300 0.002 0.000 2.256 144 Y HA -0.134 4.416 4.550 -0.001 0.000 0.288 144 Y C 2.642 178.535 175.900 -0.011 0.000 1.155 144 Y CA 2.011 60.103 58.100 -0.013 0.000 1.203 144 Y CB -0.021 38.430 38.460 -0.015 0.000 0.980 144 Y HN 0.339 nan 8.280 nan 0.000 0.530 145 E N -0.144 120.077 120.200 0.034 0.000 2.112 145 E HA -0.119 4.231 4.350 -0.001 0.000 0.190 145 E C 1.745 178.308 176.600 -0.062 0.000 0.979 145 E CA 1.406 57.786 56.400 -0.033 0.000 0.814 145 E CB -0.190 29.529 29.700 0.033 0.000 0.762 145 E HN 0.407 nan 8.360 nan 0.000 0.460 146 D N 0.065 120.448 120.400 -0.029 0.000 2.097 146 D HA -0.105 4.534 4.640 -0.001 0.000 0.195 146 D C 0.795 177.050 176.300 -0.074 0.000 0.989 146 D CA 0.468 54.448 54.000 -0.034 0.000 0.827 146 D CB -0.341 40.449 40.800 -0.017 0.000 0.966 146 D HN 0.170 nan 8.370 nan 0.000 0.456 147 L N 0.193 121.352 121.223 -0.106 0.000 2.476 147 L HA 0.135 4.474 4.340 -0.001 0.000 0.255 147 L C 1.258 178.008 176.870 -0.200 0.000 1.218 147 L CA 0.309 55.065 54.840 -0.140 0.000 0.819 147 L CB 0.577 42.550 42.059 -0.144 0.000 1.119 147 L HN 0.077 nan 8.230 nan 0.000 0.485 148 K N 1.066 121.353 120.400 -0.188 0.000 4.378 148 K HA -0.305 4.014 4.320 -0.001 0.000 0.416 148 K C 1.065 177.586 176.600 -0.133 0.000 0.469 148 K CA 1.965 58.135 56.287 -0.195 0.000 1.807 148 K CB -1.802 30.509 32.500 -0.315 0.000 0.965 148 K HN 0.802 nan 8.250 nan 0.000 0.530 149 N N 1.014 119.643 118.700 -0.119 0.000 2.412 149 N HA 0.150 4.889 4.740 -0.001 0.000 0.184 149 N C -0.712 174.759 175.510 -0.064 0.000 1.101 149 N CA 0.945 53.950 53.050 -0.075 0.000 0.881 149 N CB 0.235 38.688 38.487 -0.056 0.000 0.969 149 N HN 0.372 nan 8.380 nan 0.000 0.459 150 K N -0.525 119.827 120.400 -0.080 0.000 3.393 150 K HA -0.267 4.053 4.320 -0.001 0.000 0.272 150 K C 0.501 177.072 176.600 -0.049 0.000 1.004 150 K CA 0.357 56.598 56.287 -0.078 0.000 0.764 150 K CB -0.678 31.768 32.500 -0.089 0.000 1.373 150 K HN 0.120 nan 8.250 nan 0.000 0.458 151 K N 0.303 120.683 120.400 -0.033 0.000 2.139 151 K HA 0.181 4.501 4.320 -0.001 0.000 0.217 151 K C -0.089 176.536 176.600 0.040 0.000 1.025 151 K CA 1.228 57.521 56.287 0.010 0.000 0.947 151 K CB 0.604 33.107 32.500 0.005 0.000 0.897 151 K HN 0.191 nan 8.250 nan 0.000 0.457 152 V N 1.003 120.916 119.914 -0.003 0.000 4.436 152 V HA -0.177 3.942 4.120 -0.001 0.000 0.401 152 V C -0.819 175.299 176.094 0.040 0.000 0.653 152 V CA 1.026 63.318 62.300 -0.013 0.000 1.676 152 V CB -1.138 30.714 31.823 0.049 0.000 2.052 152 V HN 0.547 nan 8.190 nan 0.000 0.484 153 R N 2.974 123.439 120.500 -0.058 0.000 2.651 153 R HA 0.721 5.060 4.340 -0.001 0.000 0.278 153 R C -0.045 176.175 176.300 -0.134 0.000 1.010 153 R CA -0.796 55.287 56.100 -0.028 0.000 0.896 153 R CB 1.337 31.669 30.300 0.054 0.000 1.211 153 R HN 0.269 nan 8.270 nan 0.000 0.456 154 F N 1.238 121.162 119.950 -0.044 0.000 2.380 154 F HA 0.041 4.567 4.527 -0.001 0.000 0.295 154 F C 1.626 177.323 175.800 -0.172 0.000 1.292 154 F CA 0.093 58.027 58.000 -0.111 0.000 1.248 154 F CB 0.512 39.443 39.000 -0.116 0.000 1.338 154 F HN 0.341 nan 8.300 nan 0.000 0.524 155 V N -2.148 117.753 119.914 -0.022 0.000 3.159 155 V HA 0.547 4.667 4.120 -0.001 0.000 0.333 155 V C 0.400 176.335 176.094 -0.264 0.000 1.424 155 V CA 0.428 62.579 62.300 -0.249 0.000 1.125 155 V CB 0.113 31.610 31.823 -0.542 0.000 1.075 155 V HN 0.905 nan 8.190 nan 0.000 0.482 156 G N -0.861 107.802 108.800 -0.228 0.000 5.129 156 G HA2 0.505 4.465 3.960 -0.001 0.000 0.253 156 G HA3 0.505 4.465 3.960 -0.001 0.000 0.253 156 G C 0.056 174.710 174.900 -0.411 0.000 0.912 156 G CA 0.668 45.550 45.100 -0.363 0.000 0.729 156 G HN 0.629 nan 8.290 nan 0.000 0.373 157 H N -1.014 118.025 119.070 -0.052 0.000 4.692 157 H HA -0.239 4.317 4.556 -0.001 0.000 0.063 157 H C 1.654 176.880 175.328 -0.170 0.000 0.623 157 H CA 1.388 57.392 56.048 -0.074 0.000 0.906 157 H CB -1.224 28.487 29.762 -0.085 0.000 0.412 157 H HN 1.271 nan 8.280 nan 0.000 0.813 158 A N -0.696 122.030 122.820 -0.157 0.000 2.399 158 A HA 0.202 4.521 4.320 -0.001 0.000 0.218 158 A C 0.305 177.658 177.584 -0.385 0.000 2.864 158 A CA 0.296 52.036 52.037 -0.495 0.000 1.547 158 A CB 0.031 18.782 19.000 -0.415 0.000 0.283 158 A HN 0.122 nan 8.150 nan 0.000 0.542 159 K N 0.557 120.835 120.400 -0.204 0.000 2.827 159 K HA 0.346 4.665 4.320 -0.001 0.000 0.222 159 K C 0.939 177.425 176.600 -0.190 0.000 1.114 159 K CA 0.579 56.759 56.287 -0.178 0.000 1.206 159 K CB 0.278 32.731 32.500 -0.078 0.000 1.035 159 K HN 0.651 nan 8.250 nan 0.000 0.464 160 Q N -0.794 118.838 119.800 -0.280 0.000 2.288 160 Q HA 0.128 4.467 4.340 -0.001 0.000 0.256 160 Q C 1.786 177.585 176.000 -0.335 0.000 0.835 160 Q CA -0.060 55.596 55.803 -0.245 0.000 0.958 160 Q CB 0.285 28.908 28.738 -0.193 0.000 1.125 160 Q HN 0.044 nan 8.270 nan 0.000 0.513 161 R N 1.214 121.400 120.500 -0.524 0.000 2.073 161 R HA -0.093 4.246 4.340 -0.001 0.000 0.234 161 R C 1.974 177.902 176.300 -0.620 0.000 1.134 161 R CA 1.637 57.410 56.100 -0.546 0.000 0.952 161 R CB -0.623 29.296 30.300 -0.635 0.000 0.850 161 R HN 0.552 nan 8.270 nan 0.000 0.433 162 I N 1.216 121.380 120.570 -0.677 0.000 2.546 162 I HA -0.148 4.022 4.170 -0.001 0.000 0.255 162 I C 1.039 176.821 176.117 -0.558 0.000 1.163 162 I CA 0.653 61.388 61.300 -0.942 0.000 1.457 162 I CB -0.222 37.499 38.000 -0.465 0.000 1.092 162 I HN 0.243 nan 8.210 nan 0.000 0.434 163 Q N 3.342 122.942 119.800 -0.332 0.000 2.514 163 Q HA -0.084 4.255 4.340 -0.001 0.000 0.243 163 Q C 0.374 176.304 176.000 -0.117 0.000 1.339 163 Q CA 0.525 56.228 55.803 -0.166 0.000 0.879 163 Q CB -0.230 28.433 28.738 -0.125 0.000 1.625 163 Q HN 0.599 nan 8.270 nan 0.000 0.542 164 E N 1.827 121.991 120.200 -0.059 0.000 3.964 164 E HA -0.334 4.016 4.350 -0.001 0.000 0.215 164 E C -0.731 175.886 176.600 0.029 0.000 1.473 164 E CA 0.833 57.263 56.400 0.050 0.000 2.344 164 E CB -0.597 29.139 29.700 0.059 0.000 2.114 164 E HN 0.836 nan 8.360 nan 0.000 0.475 165 D N 0.001 120.456 120.400 0.092 0.000 3.498 165 D HA -0.216 4.423 4.640 -0.001 0.000 0.192 165 D C 0.329 176.680 176.300 0.085 0.000 1.262 165 D CA 1.265 55.328 54.000 0.105 0.000 0.658 165 D CB -0.943 39.906 40.800 0.082 0.000 0.962 165 D HN 0.384 nan 8.370 nan 0.000 0.432 166 Y N 0.162 120.468 120.300 0.012 0.000 2.465 166 Y HA -0.193 4.356 4.550 -0.001 0.000 0.289 166 Y C 2.109 178.026 175.900 0.028 0.000 1.150 166 Y CA 0.652 58.746 58.100 -0.009 0.000 1.293 166 Y CB -0.129 38.314 38.460 -0.028 0.000 0.977 166 Y HN 0.377 nan 8.280 nan 0.000 0.556 167 L N 0.320 121.661 121.223 0.198 0.000 2.189 167 L HA -0.243 4.097 4.340 -0.001 0.000 0.214 167 L C 2.129 179.101 176.870 0.171 0.000 1.097 167 L CA 1.452 56.397 54.840 0.175 0.000 0.764 167 L CB -0.436 41.717 42.059 0.156 0.000 0.900 167 L HN -0.052 nan 8.230 nan 0.000 0.436 168 R N -0.130 120.462 120.500 0.154 0.000 2.174 168 R HA -0.220 4.119 4.340 -0.001 0.000 0.253 168 R C 2.090 178.537 176.300 0.246 0.000 1.165 168 R CA 2.033 58.271 56.100 0.231 0.000 0.984 168 R CB -0.844 29.594 30.300 0.229 0.000 0.873 168 R HN 0.484 nan 8.270 nan 0.000 0.456 169 I N 0.019 120.668 120.570 0.132 0.000 2.069 169 I HA -0.387 3.782 4.170 -0.001 0.000 0.237 169 I C 2.110 178.274 176.117 0.078 0.000 1.053 169 I CA 1.706 63.033 61.300 0.045 0.000 1.311 169 I CB -0.467 37.580 38.000 0.078 0.000 1.030 169 I HN 0.132 nan 8.210 nan 0.000 0.398 170 L N -0.025 121.340 121.223 0.237 0.000 2.013 170 L HA -0.263 4.077 4.340 -0.001 0.000 0.212 170 L C 2.780 179.810 176.870 0.266 0.000 1.073 170 L CA 1.492 56.538 54.840 0.343 0.000 0.753 170 L CB -0.630 41.591 42.059 0.270 0.000 0.890 170 L HN 0.213 nan 8.230 nan 0.000 0.432 171 R N -0.977 119.659 120.500 0.227 0.000 2.105 171 R HA -0.251 4.089 4.340 -0.001 0.000 0.239 171 R C 2.361 178.853 176.300 0.321 0.000 1.135 171 R CA 1.743 57.992 56.100 0.248 0.000 0.967 171 R CB -0.437 30.036 30.300 0.289 0.000 0.861 171 R HN 0.327 nan 8.270 nan 0.000 0.442 172 Y N -0.052 120.313 120.300 0.109 0.000 2.114 172 Y HA -0.247 4.302 4.550 -0.001 0.000 0.284 172 Y C 1.593 177.574 175.900 0.135 0.000 1.143 172 Y CA 1.704 59.812 58.100 0.015 0.000 1.135 172 Y CB -0.499 37.886 38.460 -0.124 0.000 0.980 172 Y HN -0.033 nan 8.280 nan 0.000 0.499 173 F N 0.766 120.792 119.950 0.127 0.000 2.126 173 F HA -0.177 4.349 4.527 -0.001 0.000 0.299 173 F C 2.781 178.587 175.800 0.010 0.000 1.096 173 F CA 1.870 59.882 58.000 0.020 0.000 1.255 173 F CB -1.046 38.012 39.000 0.097 0.000 0.997 173 F HN 0.066 nan 8.300 nan 0.000 0.479 174 R N -0.306 120.286 120.500 0.154 0.000 2.081 174 R HA -0.187 4.153 4.340 -0.001 0.000 0.235 174 R C 2.199 178.380 176.300 -0.199 0.000 1.131 174 R CA 1.823 57.876 56.100 -0.079 0.000 0.960 174 R CB -0.649 29.488 30.300 -0.271 0.000 0.856 174 R HN 0.242 nan 8.270 nan 0.000 0.436 175 F N -0.826 119.124 119.950 0.001 0.000 2.234 175 F HA -0.094 4.433 4.527 -0.001 0.000 0.296 175 F C 1.996 177.764 175.800 -0.054 0.000 1.089 175 F CA 0.795 58.767 58.000 -0.047 0.000 1.343 175 F CB -0.415 38.533 39.000 -0.087 0.000 1.040 175 F HN 0.073 nan 8.300 nan 0.000 0.498 176 Y N 0.826 121.104 120.300 -0.037 0.000 2.651 176 Y HA -0.078 4.471 4.550 -0.001 0.000 0.296 176 Y C 2.033 177.958 175.900 0.042 0.000 1.150 176 Y CA 0.879 58.947 58.100 -0.054 0.000 1.348 176 Y CB -0.536 37.855 38.460 -0.115 0.000 0.983 176 Y HN 0.009 nan 8.280 nan 0.000 0.555 177 G N -0.708 108.143 108.800 0.084 0.000 2.559 177 G HA2 -0.093 3.866 3.960 -0.001 0.000 0.209 177 G HA3 -0.093 3.866 3.960 -0.001 0.000 0.209 177 G C 1.637 176.519 174.900 -0.030 0.000 1.151 177 G CA 0.146 45.276 45.100 0.050 0.000 0.824 177 G HN 0.283 nan 8.290 nan 0.000 0.543 178 R N 0.254 120.735 120.500 -0.032 0.000 2.070 178 R HA 0.070 4.410 4.340 -0.001 0.000 0.233 178 R C 0.856 177.130 176.300 -0.044 0.000 1.137 178 R CA 1.181 57.265 56.100 -0.027 0.000 0.945 178 R CB -0.297 30.016 30.300 0.023 0.000 0.845 178 R HN 0.475 nan 8.270 nan 0.000 0.430 179 I N -1.770 118.766 120.570 -0.057 0.000 2.411 179 I HA 0.327 4.497 4.170 -0.001 0.000 0.284 179 I C -0.049 175.932 176.117 -0.226 0.000 1.012 179 I CA -0.704 60.532 61.300 -0.107 0.000 1.119 179 I CB 2.114 40.076 38.000 -0.064 0.000 1.261 179 I HN -0.011 nan 8.210 nan 0.000 0.448 180 V N 0.082 119.843 119.914 -0.255 0.000 4.033 180 V HA 0.204 4.323 4.120 -0.001 0.000 0.166 180 V C 0.576 176.530 176.094 -0.234 0.000 1.446 180 V CA 0.779 62.856 62.300 -0.371 0.000 1.045 180 V CB -0.048 31.323 31.823 -0.753 0.000 1.088 180 V HN 0.764 nan 8.190 nan 0.000 0.585 181 D N 0.447 120.740 120.400 -0.179 0.000 3.955 181 D HA -0.148 4.491 4.640 -0.001 0.000 0.201 181 D C 0.589 176.833 176.300 -0.093 0.000 1.010 181 D CA 2.198 56.129 54.000 -0.116 0.000 2.311 181 D CB -0.896 39.846 40.800 -0.097 0.000 1.173 181 D HN 0.532 nan 8.370 nan 0.000 0.455 182 K N 1.303 121.650 120.400 -0.087 0.000 2.127 182 K HA 0.581 4.900 4.320 -0.001 0.000 0.240 182 K C -2.112 174.471 176.600 -0.029 0.000 1.024 182 K CA -0.916 55.344 56.287 -0.044 0.000 0.918 182 K CB 0.846 33.325 32.500 -0.035 0.000 1.108 182 K HN 0.313 nan 8.250 nan 0.000 0.485 183 P HA 0.333 nan 4.420 nan 0.000 0.313 183 P C -0.047 177.147 177.300 -0.177 0.000 1.480 183 P CA -0.338 62.716 63.100 -0.078 0.000 1.132 183 P CB 2.126 33.759 31.700 -0.112 0.000 1.346 184 G N 2.359 111.055 108.800 -0.173 0.000 2.307 184 G HA2 -0.189 3.770 3.960 -0.001 0.000 0.210 184 G HA3 -0.189 3.770 3.960 -0.001 0.000 0.210 184 G C 0.229 175.144 174.900 0.025 0.000 1.005 184 G CA -0.236 44.857 45.100 -0.011 0.000 0.634 184 G HN 0.559 nan 8.290 nan 0.000 0.496 185 D N 2.202 122.589 120.400 -0.023 0.000 2.606 185 D HA 0.187 4.826 4.640 -0.001 0.000 0.234 185 D C -0.202 176.075 176.300 -0.039 0.000 1.140 185 D CA 0.328 54.333 54.000 0.008 0.000 1.182 185 D CB -0.591 40.228 40.800 0.032 0.000 1.130 185 D HN 0.457 nan 8.370 nan 0.000 0.485 186 H N 1.213 120.385 119.070 0.171 0.000 2.505 186 H HA 0.107 4.662 4.556 -0.001 0.000 0.338 186 H C -0.335 175.068 175.328 0.125 0.000 1.057 186 H CA -0.781 55.363 56.048 0.160 0.000 1.202 186 H CB 1.359 31.187 29.762 0.111 0.000 1.466 186 H HN 0.195 nan 8.280 nan 0.000 0.499 187 D N 5.509 126.067 120.400 0.262 0.000 2.426 187 D HA -0.027 4.613 4.640 -0.001 0.000 0.261 187 D C -1.255 175.113 176.300 0.112 0.000 1.245 187 D CA -1.466 52.628 54.000 0.157 0.000 0.917 187 D CB 1.045 41.929 40.800 0.140 0.000 1.123 187 D HN 0.279 nan 8.370 nan 0.000 0.508 188 P HA -0.199 nan 4.420 nan 0.000 0.221 188 P C 1.069 178.377 177.300 0.013 0.000 1.145 188 P CA 0.800 63.931 63.100 0.053 0.000 0.795 188 P CB 0.509 32.238 31.700 0.047 0.000 0.775 189 E N 1.021 121.230 120.200 0.014 0.000 2.023 189 E HA -0.178 4.171 4.350 -0.001 0.000 0.196 189 E C 2.076 178.644 176.600 -0.053 0.000 1.003 189 E CA 2.814 59.207 56.400 -0.013 0.000 0.809 189 E CB -1.221 28.484 29.700 0.009 0.000 0.755 189 E HN 0.302 nan 8.360 nan 0.000 0.449 190 T N -1.088 113.427 114.554 -0.064 0.000 2.857 190 T HA -0.101 4.248 4.350 -0.001 0.000 0.266 190 T C 1.925 176.491 174.700 -0.224 0.000 1.048 190 T CA 0.986 62.988 62.100 -0.164 0.000 1.139 190 T CB -0.474 68.283 68.868 -0.184 0.000 0.874 190 T HN 0.079 nan 8.240 nan 0.000 0.455 191 L N 1.767 122.890 121.223 -0.167 0.000 2.081 191 L HA -0.046 4.294 4.340 -0.001 0.000 0.212 191 L C 2.752 179.567 176.870 -0.092 0.000 1.080 191 L CA 1.806 56.564 54.840 -0.137 0.000 0.754 191 L CB -0.758 41.267 42.059 -0.058 0.000 0.893 191 L HN 0.465 nan 8.230 nan 0.000 0.433 192 E N -0.856 119.299 120.200 -0.075 0.000 2.072 192 E HA -0.187 4.162 4.350 -0.001 0.000 0.190 192 E C 2.209 178.758 176.600 -0.086 0.000 0.982 192 E CA 0.874 57.238 56.400 -0.059 0.000 0.803 192 E CB -0.058 29.614 29.700 -0.047 0.000 0.755 192 E HN 0.443 nan 8.360 nan 0.000 0.453 193 A N 1.377 124.122 122.820 -0.126 0.000 1.948 193 A HA -0.198 4.121 4.320 -0.001 0.000 0.220 193 A C 2.117 179.602 177.584 -0.165 0.000 1.177 193 A CA 1.417 53.356 52.037 -0.164 0.000 0.636 193 A CB -0.639 18.221 19.000 -0.233 0.000 0.815 193 A HN 0.348 nan 8.150 nan 0.000 0.449 194 I N -0.652 119.818 120.570 -0.167 0.000 2.094 194 I HA -0.260 3.909 4.170 -0.001 0.000 0.234 194 I C 3.052 179.139 176.117 -0.051 0.000 1.063 194 I CA 1.008 62.233 61.300 -0.125 0.000 1.328 194 I CB -0.711 37.210 38.000 -0.131 0.000 1.058 194 I HN 0.368 nan 8.210 nan 0.000 0.400 195 A N 0.726 123.530 122.820 -0.027 0.000 1.894 195 A HA -0.346 3.973 4.320 -0.001 0.000 0.220 195 A C 2.170 179.747 177.584 -0.013 0.000 1.237 195 A CA 2.547 54.584 52.037 0.001 0.000 0.660 195 A CB -1.086 17.916 19.000 0.003 0.000 0.835 195 A HN 0.530 nan 8.150 nan 0.000 0.461 196 E N -0.226 119.955 120.200 -0.031 0.000 2.049 196 E HA -0.211 4.139 4.350 -0.001 0.000 0.198 196 E C 1.230 177.812 176.600 -0.030 0.000 1.007 196 E CA 1.490 57.871 56.400 -0.032 0.000 0.809 196 E CB -0.217 29.456 29.700 -0.045 0.000 0.749 196 E HN 0.741 nan 8.360 nan 0.000 0.450 197 N N -1.527 117.155 118.700 -0.031 0.000 2.483 197 N HA 0.284 5.024 4.740 -0.001 0.000 0.278 197 N C 0.742 176.225 175.510 -0.044 0.000 1.355 197 N CA 0.790 53.854 53.050 0.022 0.000 0.896 197 N CB -0.053 38.487 38.487 0.090 0.000 1.100 197 N HN 0.156 nan 8.380 nan 0.000 0.460 198 A N -0.743 122.075 122.820 -0.003 0.000 2.666 198 A HA -0.273 4.046 4.320 -0.001 0.000 0.229 198 A C 1.519 178.721 177.584 -0.638 0.000 0.648 198 A CA 1.741 53.690 52.037 -0.147 0.000 1.273 198 A CB -2.300 16.659 19.000 -0.068 0.000 1.323 198 A HN 0.606 nan 8.150 nan 0.000 0.692 199 K N 1.640 121.546 120.400 -0.822 0.000 2.360 199 K HA 0.037 4.356 4.320 -0.001 0.000 0.201 199 K C 1.748 177.892 176.600 -0.760 0.000 1.046 199 K CA 2.078 57.562 56.287 -1.339 0.000 0.945 199 K CB -1.385 30.781 32.500 -0.556 0.000 0.750 199 K HN 1.112 nan 8.250 nan 0.000 0.464 200 G N 2.092 110.537 108.800 -0.592 0.000 2.402 200 G HA2 -0.161 3.799 3.960 -0.001 0.000 0.216 200 G HA3 -0.161 3.799 3.960 -0.001 0.000 0.216 200 G C 1.696 176.228 174.900 -0.613 0.000 1.162 200 G CA 0.587 45.100 45.100 -0.980 0.000 0.777 200 G HN 0.235 nan 8.290 nan 0.000 0.539 201 L N 0.906 121.963 121.223 -0.275 0.000 2.103 201 L HA -0.267 4.072 4.340 -0.001 0.000 0.215 201 L C 3.317 180.170 176.870 -0.028 0.000 1.080 201 L CA 1.135 55.949 54.840 -0.043 0.000 0.764 201 L CB -0.472 41.630 42.059 0.071 0.000 0.890 201 L HN 0.340 nan 8.230 nan 0.000 0.435 202 A N -0.259 122.536 122.820 -0.042 0.000 2.204 202 A HA -0.176 4.144 4.320 -0.001 0.000 0.220 202 A C 2.151 179.728 177.584 -0.012 0.000 1.165 202 A CA 1.864 53.937 52.037 0.061 0.000 0.671 202 A CB -0.778 18.307 19.000 0.142 0.000 0.792 202 A HN 0.551 nan 8.150 nan 0.000 0.473 203 G N -0.823 107.927 108.800 -0.082 0.000 2.781 203 G HA2 0.366 4.326 3.960 -0.001 0.000 0.208 203 G HA3 0.366 4.326 3.960 -0.001 0.000 0.208 203 G C 0.388 175.278 174.900 -0.015 0.000 1.099 203 G CA 0.259 45.321 45.100 -0.064 0.000 0.776 203 G HN 0.510 nan 8.290 nan 0.000 0.532 204 I N 0.677 121.252 120.570 0.008 0.000 2.452 204 I HA 0.508 4.678 4.170 -0.001 0.000 0.287 204 I C 1.270 177.427 176.117 0.067 0.000 1.079 204 I CA -0.858 60.477 61.300 0.058 0.000 1.387 204 I CB 0.515 38.577 38.000 0.103 0.000 1.404 204 I HN 0.016 nan 8.210 nan 0.000 0.522 205 S N 4.883 120.621 115.700 0.064 0.000 4.116 205 S HA -0.323 4.147 4.470 -0.001 0.000 0.538 205 S C 1.428 176.068 174.600 0.067 0.000 0.935 205 S CA 3.275 61.514 58.200 0.065 0.000 3.405 205 S CB -1.228 62.019 63.200 0.078 0.000 2.341 205 S HN 1.760 nan 8.310 nan 0.000 0.475 206 G N -0.370 108.483 108.800 0.088 0.000 3.819 206 G HA2 -0.040 3.920 3.960 -0.001 0.000 0.210 206 G HA3 -0.040 3.920 3.960 -0.001 0.000 0.210 206 G C 0.477 175.454 174.900 0.128 0.000 1.018 206 G CA 0.836 45.989 45.100 0.087 0.000 0.882 206 G HN 0.737 nan 8.290 nan 0.000 0.377 207 E N 0.808 121.086 120.200 0.130 0.000 2.478 207 E HA 0.164 4.514 4.350 -0.001 0.000 0.194 207 E C 1.958 178.677 176.600 0.199 0.000 1.045 207 E CA 0.139 56.653 56.400 0.190 0.000 0.868 207 E CB 0.561 30.349 29.700 0.147 0.000 0.885 207 E HN 0.460 nan 8.360 nan 0.000 0.505 208 R N 1.213 121.808 120.500 0.157 0.000 2.280 208 R HA 0.143 4.483 4.340 -0.001 0.000 0.195 208 R C 2.383 178.778 176.300 0.158 0.000 0.935 208 R CA 0.312 56.495 56.100 0.137 0.000 1.033 208 R CB 0.049 30.416 30.300 0.112 0.000 0.964 208 R HN 0.361 nan 8.270 nan 0.000 0.489 209 I N -3.359 117.328 120.570 0.196 0.000 3.081 209 I HA 0.034 4.203 4.170 -0.001 0.000 0.274 209 I C 1.960 178.262 176.117 0.308 0.000 1.178 209 I CA 0.008 61.438 61.300 0.218 0.000 1.460 209 I CB -0.476 37.646 38.000 0.204 0.000 1.137 209 I HN 0.196 nan 8.210 nan 0.000 0.443 210 W N 2.263 123.604 121.300 0.069 0.000 2.321 210 W HA -0.202 4.457 4.660 -0.001 0.000 0.306 210 W C 2.108 178.661 176.519 0.058 0.000 1.217 210 W CA 1.573 58.957 57.345 0.066 0.000 1.257 210 W CB 0.125 29.621 29.460 0.061 0.000 1.145 210 W HN 0.021 nan 8.180 nan 0.000 0.509 211 V N 0.476 120.438 119.914 0.081 0.000 2.594 211 V HA -0.280 3.840 4.120 -0.001 0.000 0.253 211 V C 1.799 177.839 176.094 -0.090 0.000 1.069 211 V CA 2.289 64.536 62.300 -0.089 0.000 1.082 211 V CB -0.830 30.990 31.823 -0.005 0.000 0.680 211 V HN 0.119 nan 8.190 nan 0.000 0.469 212 E N -0.200 120.005 120.200 0.009 0.000 2.127 212 E HA -0.044 4.306 4.350 -0.001 0.000 0.191 212 E C 1.854 178.465 176.600 0.019 0.000 0.964 212 E CA 0.329 56.738 56.400 0.015 0.000 0.832 212 E CB -0.189 29.560 29.700 0.081 0.000 0.790 212 E HN 0.377 nan 8.360 nan 0.000 0.465 213 L N 1.191 122.468 121.223 0.090 0.000 2.131 213 L HA -0.110 4.230 4.340 -0.001 0.000 0.210 213 L C 1.583 178.446 176.870 -0.013 0.000 1.092 213 L CA 1.858 56.776 54.840 0.129 0.000 0.759 213 L CB -0.210 42.045 42.059 0.328 0.000 0.903 213 L HN -0.028 nan 8.230 nan 0.000 0.435 214 K N -0.683 119.568 120.400 -0.248 0.000 2.155 214 K HA -0.121 4.199 4.320 -0.001 0.000 0.203 214 K C 2.041 178.524 176.600 -0.196 0.000 1.052 214 K CA 1.171 57.228 56.287 -0.383 0.000 0.948 214 K CB 0.019 32.094 32.500 -0.708 0.000 0.728 214 K HN 0.369 nan 8.250 nan 0.000 0.448 215 K N 0.588 120.898 120.400 -0.150 0.000 2.103 215 K HA -0.006 4.314 4.320 -0.001 0.000 0.204 215 K C 2.001 178.559 176.600 -0.071 0.000 1.052 215 K CA 0.904 57.121 56.287 -0.116 0.000 0.945 215 K CB 0.008 32.429 32.500 -0.131 0.000 0.722 215 K HN 0.086 nan 8.250 nan 0.000 0.443 216 I N 1.266 121.819 120.570 -0.029 0.000 2.286 216 I HA -0.279 3.891 4.170 -0.001 0.000 0.248 216 I C 2.119 178.259 176.117 0.038 0.000 1.115 216 I CA 1.216 62.529 61.300 0.022 0.000 1.392 216 I CB -0.264 37.776 38.000 0.067 0.000 1.065 216 I HN 0.123 nan 8.210 nan 0.000 0.418 217 L N 0.104 121.344 121.223 0.029 0.000 2.156 217 L HA -0.097 4.242 4.340 -0.001 0.000 0.208 217 L C 1.532 178.421 176.870 0.030 0.000 1.095 217 L CA 0.760 55.633 54.840 0.055 0.000 0.770 217 L CB -0.144 41.947 42.059 0.053 0.000 0.914 217 L HN 0.099 nan 8.230 nan 0.000 0.439 218 V N -0.585 119.324 119.914 -0.009 0.000 3.110 218 V HA 0.316 4.436 4.120 -0.001 0.000 0.368 218 V C 0.790 176.875 176.094 -0.016 0.000 1.332 218 V CA 0.066 62.358 62.300 -0.015 0.000 1.287 218 V CB -0.424 31.375 31.823 -0.039 0.000 1.277 218 V HN 0.308 nan 8.190 nan 0.000 0.502 219 G N -0.041 108.761 108.800 0.003 0.000 3.107 219 G HA2 0.470 4.429 3.960 -0.001 0.000 0.232 219 G HA3 0.470 4.429 3.960 -0.001 0.000 0.232 219 G C -0.839 174.080 174.900 0.031 0.000 1.339 219 G CA -0.825 44.275 45.100 0.001 0.000 1.033 219 G HN 0.341 nan 8.290 nan 0.000 0.567 220 N N -0.968 117.752 118.700 0.035 0.000 2.515 220 N HA 0.311 5.050 4.740 -0.001 0.000 0.279 220 N C -0.041 175.572 175.510 0.172 0.000 1.164 220 N CA -0.200 52.883 53.050 0.055 0.000 0.982 220 N CB 0.514 39.003 38.487 0.003 0.000 1.170 220 N HN 0.750 nan 8.380 nan 0.000 0.474 221 H N -0.292 118.830 119.070 0.088 0.000 2.415 221 H HA -0.193 4.362 4.556 -0.001 0.000 0.323 221 H C 0.796 176.250 175.328 0.210 0.000 1.035 221 H CA -0.381 55.760 56.048 0.156 0.000 1.098 221 H CB -0.549 29.322 29.762 0.181 0.000 1.575 221 H HN 0.288 nan 8.280 nan 0.000 0.387 222 V N 0.589 120.703 119.914 0.334 0.000 2.219 222 V HA -0.402 3.718 4.120 -0.001 0.000 0.248 222 V C 2.545 178.835 176.094 0.326 0.000 1.053 222 V CA 2.301 64.763 62.300 0.270 0.000 1.009 222 V CB -0.560 31.402 31.823 0.232 0.000 0.636 222 V HN 0.735 nan 8.190 nan 0.000 0.445 223 N N -0.281 118.673 118.700 0.425 0.000 2.049 223 N HA -0.316 4.424 4.740 -0.001 0.000 0.198 223 N C 1.923 177.579 175.510 0.243 0.000 1.030 223 N CA 2.719 56.072 53.050 0.504 0.000 0.870 223 N CB -0.375 38.356 38.487 0.408 0.000 1.045 223 N HN 0.745 nan 8.380 nan 0.000 0.434 224 H N 1.063 120.060 119.070 -0.121 0.000 2.274 224 H HA -0.024 4.531 4.556 -0.000 0.000 0.296 224 H C 2.478 177.781 175.328 -0.041 0.000 1.061 224 H CA 2.201 58.109 56.048 -0.234 0.000 1.226 224 H CB -0.861 28.661 29.762 -0.399 0.000 1.370 224 H HN 0.167 nan 8.280 nan 0.000 0.507 225 L N -0.341 120.791 121.223 -0.151 0.000 2.058 225 L HA -0.301 4.038 4.340 -0.001 0.000 0.226 225 L C 2.749 179.384 176.870 -0.393 0.000 1.089 225 L CA 2.180 56.840 54.840 -0.299 0.000 0.799 225 L CB -0.870 41.160 42.059 -0.048 0.000 0.900 225 L HN 0.540 nan 8.230 nan 0.000 0.442 226 I N -3.538 116.915 120.570 -0.197 0.000 2.493 226 I HA -0.214 3.955 4.170 -0.001 0.000 0.254 226 I C 2.212 178.170 176.117 -0.265 0.000 1.160 226 I CA 1.528 62.682 61.300 -0.245 0.000 1.445 226 I CB -0.878 36.931 38.000 -0.318 0.000 1.086 226 I HN 0.108 nan 8.210 nan 0.000 0.433 227 H N 0.823 119.685 119.070 -0.348 0.000 2.321 227 H HA -0.014 4.541 4.556 -0.001 0.000 0.300 227 H C 2.176 177.389 175.328 -0.191 0.000 1.087 227 H CA 2.204 58.093 56.048 -0.266 0.000 1.319 227 H CB -0.338 29.320 29.762 -0.173 0.000 1.379 227 H HN 0.292 nan 8.280 nan 0.000 0.501 228 L N 0.043 121.151 121.223 -0.192 0.000 1.990 228 L HA -0.223 4.117 4.340 -0.001 0.000 0.213 228 L C 2.048 178.795 176.870 -0.205 0.000 1.072 228 L CA 1.324 56.021 54.840 -0.237 0.000 0.755 228 L CB -0.371 41.422 42.059 -0.444 0.000 0.889 228 L HN 0.343 nan 8.230 nan 0.000 0.432 229 I N -1.722 118.625 120.570 -0.372 0.000 2.623 229 I HA -0.352 3.818 4.170 -0.001 0.000 0.261 229 I C 1.801 177.883 176.117 -0.058 0.000 1.204 229 I CA 1.398 62.549 61.300 -0.248 0.000 1.444 229 I CB -0.234 37.628 38.000 -0.229 0.000 1.094 229 I HN 0.310 nan 8.210 nan 0.000 0.451 230 Y N 0.182 120.374 120.300 -0.180 0.000 2.422 230 Y HA -0.041 4.508 4.550 -0.000 0.000 0.291 230 Y C 2.177 178.032 175.900 -0.075 0.000 1.144 230 Y CA 0.389 58.409 58.100 -0.132 0.000 1.208 230 Y CB -0.351 37.985 38.460 -0.207 0.000 1.195 230 Y HN 0.047 nan 8.280 nan 0.000 0.535 231 D N 0.437 120.892 120.400 0.091 0.000 2.133 231 D HA -0.176 4.463 4.640 -0.001 0.000 0.195 231 D C 1.768 178.098 176.300 0.050 0.000 0.997 231 D CA 1.545 55.582 54.000 0.062 0.000 0.840 231 D CB -0.422 40.412 40.800 0.057 0.000 0.947 231 D HN 0.270 nan 8.370 nan 0.000 0.452 232 L N 0.028 121.283 121.223 0.052 0.000 2.610 232 L HA -0.002 4.337 4.340 -0.001 0.000 0.232 232 L C -0.034 176.879 176.870 0.072 0.000 1.149 232 L CA -0.080 54.801 54.840 0.070 0.000 0.872 232 L CB -0.363 41.770 42.059 0.122 0.000 0.992 232 L HN -0.012 nan 8.230 nan 0.000 0.447 233 D N -0.156 120.266 120.400 0.036 0.000 3.082 233 D HA -0.156 4.484 4.640 -0.001 0.000 0.234 233 D C 0.406 176.782 176.300 0.127 0.000 1.159 233 D CA 0.326 54.339 54.000 0.021 0.000 0.875 233 D CB -0.491 40.345 40.800 0.059 0.000 0.946 233 D HN 0.016 nan 8.370 nan 0.000 0.411 234 V N 1.664 121.610 119.914 0.054 0.000 3.371 234 V HA 0.212 4.331 4.120 -0.001 0.000 0.246 234 V C 2.513 178.633 176.094 0.044 0.000 1.303 234 V CA 0.833 63.245 62.300 0.187 0.000 1.156 234 V CB -0.129 31.808 31.823 0.190 0.000 0.929 234 V HN 0.524 nan 8.190 nan 0.000 0.459 235 A N 2.205 124.878 122.820 -0.246 0.000 1.894 235 A HA -0.231 4.089 4.320 -0.001 0.000 0.220 235 A C 0.654 178.060 177.584 -0.296 0.000 1.237 235 A CA 2.834 54.609 52.037 -0.436 0.000 0.660 235 A CB -2.145 16.123 19.000 -1.221 0.000 0.835 235 A HN 0.549 nan 8.150 nan 0.000 0.461 236 P HA -0.163 nan 4.420 nan 0.000 0.218 236 P C 0.491 177.534 177.300 -0.427 0.000 1.148 236 P CA 1.393 64.209 63.100 -0.473 0.000 0.822 236 P CB -0.343 30.924 31.700 -0.722 0.000 0.784 237 Y N -1.609 118.653 120.300 -0.063 0.000 2.470 237 Y HA 0.248 4.797 4.550 -0.001 0.000 0.284 237 Y C 1.789 177.684 175.900 -0.008 0.000 1.188 237 Y CA -0.096 57.983 58.100 -0.035 0.000 1.269 237 Y CB -0.306 38.137 38.460 -0.028 0.000 1.094 237 Y HN -0.109 nan 8.280 nan 0.000 0.518 238 I N -1.039 119.580 120.570 0.082 0.000 4.225 238 I HA 0.366 4.535 4.170 -0.001 0.000 0.327 238 I C 1.500 177.652 176.117 0.058 0.000 1.422 238 I CA 0.461 61.819 61.300 0.096 0.000 1.150 238 I CB 0.385 38.456 38.000 0.117 0.000 1.192 238 I HN 0.217 nan 8.210 nan 0.000 0.440 239 G N 0.605 109.407 108.800 0.004 0.000 2.284 239 G HA2 -0.235 3.725 3.960 -0.001 0.000 0.230 239 G HA3 -0.235 3.725 3.960 -0.001 0.000 0.230 239 G C 0.486 175.391 174.900 0.009 0.000 1.021 239 G CA 0.076 45.168 45.100 -0.013 0.000 0.619 239 G HN 0.233 nan 8.290 nan 0.000 0.510 240 L N 3.585 124.830 121.223 0.037 0.000 2.525 240 L HA 0.240 4.579 4.340 -0.001 0.000 0.278 240 L C -0.237 176.656 176.870 0.038 0.000 1.218 240 L CA -0.978 53.925 54.840 0.106 0.000 0.878 240 L CB 0.249 42.357 42.059 0.082 0.000 1.127 240 L HN 0.242 nan 8.230 nan 0.000 0.492 241 P HA 0.095 nan 4.420 nan 0.000 0.337 241 P C -0.876 176.470 177.300 0.076 0.000 1.340 241 P CA -0.525 62.606 63.100 0.050 0.000 0.764 241 P CB 0.461 32.201 31.700 0.067 0.000 1.718 242 A N 0.768 123.627 122.820 0.065 0.000 2.438 242 A HA 0.140 4.460 4.320 -0.001 0.000 0.280 242 A C 0.913 178.585 177.584 0.148 0.000 1.160 242 A CA -0.367 51.710 52.037 0.066 0.000 0.821 242 A CB -1.516 17.501 19.000 0.028 0.000 1.101 242 A HN 0.543 nan 8.150 nan 0.000 0.515 243 N N 3.545 122.381 118.700 0.227 0.000 2.203 243 N HA 0.187 4.926 4.740 -0.001 0.000 0.234 243 N C 0.717 176.278 175.510 0.086 0.000 1.221 243 N CA 0.369 53.624 53.050 0.342 0.000 0.880 243 N CB -0.685 38.055 38.487 0.422 0.000 0.912 243 N HN 1.518 nan 8.380 nan 0.000 0.382 244 A N -1.367 121.483 122.820 0.050 0.000 1.507 244 A HA 0.098 4.417 4.320 -0.001 0.000 0.289 244 A C 0.973 178.543 177.584 -0.023 0.000 1.113 244 A CA 1.127 53.160 52.037 -0.006 0.000 1.249 244 A CB -1.418 17.593 19.000 0.017 0.000 0.887 244 A HN 1.638 nan 8.150 nan 0.000 0.186 245 S N 0.940 116.606 115.700 -0.056 0.000 7.169 245 S HA -0.074 4.395 4.470 -0.001 0.000 0.050 245 S C 0.697 175.262 174.600 -0.057 0.000 1.446 245 S CA 0.231 58.411 58.200 -0.034 0.000 1.095 245 S CB -1.193 61.998 63.200 -0.014 0.000 1.210 245 S HN 1.964 nan 8.310 nan 0.000 0.535 246 L N 2.180 123.331 121.223 -0.120 0.000 3.905 246 L HA -0.280 4.060 4.340 -0.001 0.000 0.437 246 L C 1.261 178.145 176.870 0.024 0.000 1.152 246 L CA 1.409 56.163 54.840 -0.143 0.000 0.935 246 L CB -1.606 40.210 42.059 -0.404 0.000 1.841 246 L HN 0.634 nan 8.230 nan 0.000 0.998 247 E N 0.145 120.363 120.200 0.030 0.000 2.035 247 E HA -0.156 4.193 4.350 -0.001 0.000 0.191 247 E C 1.680 178.307 176.600 0.044 0.000 0.966 247 E CA 0.757 57.183 56.400 0.043 0.000 0.823 247 E CB 0.040 29.755 29.700 0.024 0.000 0.791 247 E HN 0.418 nan 8.360 nan 0.000 0.459 248 E N 1.181 121.402 120.200 0.034 0.000 2.086 248 E HA -0.239 4.110 4.350 -0.001 0.000 0.200 248 E C 1.649 178.234 176.600 -0.026 0.000 1.012 248 E CA 1.225 57.628 56.400 0.005 0.000 0.812 248 E CB -0.370 29.358 29.700 0.047 0.000 0.743 248 E HN 0.203 nan 8.360 nan 0.000 0.453 249 F N 1.472 121.366 119.950 -0.093 0.000 2.008 249 F HA -0.308 4.218 4.527 -0.001 0.000 0.297 249 F C 2.000 177.755 175.800 -0.074 0.000 1.156 249 F CA 2.480 60.417 58.000 -0.105 0.000 1.191 249 F CB -0.721 38.197 39.000 -0.137 0.000 0.955 249 F HN 0.043 nan 8.300 nan 0.000 0.497 250 D N 0.514 121.064 120.400 0.251 0.000 2.191 250 D HA -0.262 4.378 4.640 -0.001 0.000 0.190 250 D C 2.153 178.413 176.300 -0.067 0.000 1.007 250 D CA 2.072 56.158 54.000 0.145 0.000 0.865 250 D CB -0.464 40.447 40.800 0.186 0.000 0.929 250 D HN 0.411 nan 8.370 nan 0.000 0.447 251 K N 0.162 120.509 120.400 -0.088 0.000 1.969 251 K HA -0.113 4.206 4.320 -0.001 0.000 0.216 251 K C 2.294 178.741 176.600 -0.255 0.000 1.048 251 K CA 1.187 57.390 56.287 -0.140 0.000 0.948 251 K CB -0.563 31.862 32.500 -0.125 0.000 0.726 251 K HN -0.004 nan 8.250 nan 0.000 0.442 252 V N 1.448 121.118 119.914 -0.407 0.000 2.380 252 V HA -0.288 3.831 4.120 -0.001 0.000 0.251 252 V C 2.546 178.369 176.094 -0.452 0.000 1.063 252 V CA 2.103 64.049 62.300 -0.590 0.000 1.055 252 V CB -0.644 30.630 31.823 -0.915 0.000 0.657 252 V HN 0.459 nan 8.190 nan 0.000 0.455 253 S N -0.034 115.366 115.700 -0.500 0.000 2.359 253 S HA -0.325 4.145 4.470 -0.001 0.000 0.223 253 S C 2.086 176.574 174.600 -0.187 0.000 1.039 253 S CA 2.262 60.201 58.200 -0.436 0.000 1.042 253 S CB -0.352 62.547 63.200 -0.502 0.000 0.915 253 S HN 0.652 nan 8.310 nan 0.000 0.439 254 K N 0.358 120.682 120.400 -0.126 0.000 2.486 254 K HA 0.085 4.405 4.320 -0.001 0.000 0.194 254 K C 1.594 178.189 176.600 -0.008 0.000 1.033 254 K CA 0.796 57.062 56.287 -0.036 0.000 1.004 254 K CB -0.196 32.294 32.500 -0.017 0.000 0.798 254 K HN 0.571 nan 8.250 nan 0.000 0.495 255 N N -0.295 118.354 118.700 -0.085 0.000 2.278 255 N HA -0.097 4.643 4.740 -0.001 0.000 0.181 255 N C 1.681 177.156 175.510 -0.058 0.000 1.023 255 N CA 1.024 54.033 53.050 -0.067 0.000 0.862 255 N CB 0.280 38.650 38.487 -0.194 0.000 1.003 255 N HN 0.036 nan 8.380 nan 0.000 0.431 256 V N -0.745 119.114 119.914 -0.093 0.000 2.719 256 V HA -0.048 4.072 4.120 -0.001 0.000 0.252 256 V C 0.805 176.999 176.094 0.167 0.000 1.065 256 V CA 0.669 62.947 62.300 -0.036 0.000 1.086 256 V CB -0.617 31.177 31.823 -0.049 0.000 0.700 256 V HN 0.170 nan 8.190 nan 0.000 0.467 257 D N 1.229 121.701 120.400 0.120 0.000 2.520 257 D HA 0.250 4.890 4.640 -0.001 0.000 0.243 257 D C 1.217 177.633 176.300 0.194 0.000 1.160 257 D CA 1.713 55.784 54.000 0.119 0.000 0.877 257 D CB 0.628 41.462 40.800 0.057 0.000 1.150 257 D HN 0.606 nan 8.370 nan 0.000 0.494 258 G N 3.427 112.263 108.800 0.059 0.000 2.493 258 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.206 258 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.206 258 G C 0.223 174.949 174.900 -0.291 0.000 1.109 258 G CA 0.018 45.016 45.100 -0.169 0.000 0.689 258 G HN 0.501 nan 8.290 nan 0.000 0.516 259 F N 1.763 121.650 119.950 -0.104 0.000 2.368 259 F HA 0.700 5.226 4.527 -0.001 0.000 0.308 259 F C 1.250 177.016 175.800 -0.056 0.000 1.198 259 F CA -0.150 57.798 58.000 -0.086 0.000 1.130 259 F CB 1.056 40.002 39.000 -0.090 0.000 1.300 259 F HN -0.028 nan 8.300 nan 0.000 0.537 260 S N 2.656 118.432 115.700 0.126 0.000 2.891 260 S HA 0.261 4.731 4.470 -0.001 0.000 0.186 260 S C -2.417 172.220 174.600 0.061 0.000 1.401 260 S CA -1.226 57.010 58.200 0.059 0.000 1.035 260 S CB -0.399 62.812 63.200 0.018 0.000 1.293 260 S HN 0.264 nan 8.310 nan 0.000 0.493 261 P HA 0.057 nan 4.420 nan 0.000 0.268 261 P C -0.570 176.754 177.300 0.040 0.000 1.208 261 P CA -0.183 62.950 63.100 0.056 0.000 0.777 261 P CB 0.649 32.376 31.700 0.044 0.000 0.875 262 K N 3.124 123.552 120.400 0.046 0.000 2.174 262 K HA 0.211 4.531 4.320 -0.001 0.000 0.275 262 K C -1.825 174.808 176.600 0.055 0.000 1.015 262 K CA -1.743 54.569 56.287 0.042 0.000 0.933 262 K CB 0.214 32.745 32.500 0.052 0.000 1.025 262 K HN 0.191 nan 8.250 nan 0.000 0.463 263 P HA -0.239 nan 4.420 nan 0.000 0.217 263 P C 1.427 178.816 177.300 0.148 0.000 1.162 263 P CA 1.058 64.197 63.100 0.065 0.000 0.901 263 P CB 0.176 31.857 31.700 -0.032 0.000 0.793 264 V N -0.788 119.247 119.914 0.203 0.000 2.407 264 V HA -0.259 3.861 4.120 -0.001 0.000 0.248 264 V C 2.272 178.421 176.094 0.093 0.000 1.055 264 V CA 2.540 64.953 62.300 0.188 0.000 1.049 264 V CB -1.881 30.076 31.823 0.223 0.000 0.662 264 V HN 0.223 nan 8.190 nan 0.000 0.455 265 T N 0.382 114.998 114.554 0.103 0.000 2.653 265 T HA -0.246 4.104 4.350 -0.001 0.000 0.268 265 T C 1.836 176.616 174.700 0.133 0.000 1.035 265 T CA 1.856 64.027 62.100 0.118 0.000 1.154 265 T CB -0.309 68.626 68.868 0.111 0.000 0.862 265 T HN 0.295 nan 8.240 nan 0.000 0.441 266 L N 0.105 121.367 121.223 0.065 0.000 1.961 266 L HA -0.025 4.314 4.340 -0.001 0.000 0.209 266 L C 2.578 179.447 176.870 -0.002 0.000 1.075 266 L CA 1.215 56.056 54.840 0.001 0.000 0.749 266 L CB -0.518 41.549 42.059 0.014 0.000 0.890 266 L HN 0.235 nan 8.230 nan 0.000 0.433 267 L N -0.305 120.918 121.223 -0.000 0.000 2.064 267 L HA -0.332 4.008 4.340 -0.001 0.000 0.216 267 L C 2.765 179.258 176.870 -0.628 0.000 1.077 267 L CA 1.431 56.169 54.840 -0.170 0.000 0.766 267 L CB -0.829 41.157 42.059 -0.121 0.000 0.890 267 L HN 0.378 nan 8.230 nan 0.000 0.435 268 A N -0.002 122.488 122.820 -0.549 0.000 2.042 268 A HA -0.287 4.032 4.320 -0.001 0.000 0.222 268 A C 2.457 179.963 177.584 -0.131 0.000 1.167 268 A CA 2.205 53.914 52.037 -0.546 0.000 0.649 268 A CB -0.701 18.236 19.000 -0.105 0.000 0.809 268 A HN 0.627 nan 8.150 nan 0.000 0.457 269 S N -0.101 115.647 115.700 0.080 0.000 2.423 269 S HA -0.024 4.446 4.470 -0.001 0.000 0.231 269 S C 1.109 175.800 174.600 0.150 0.000 1.014 269 S CA 1.131 59.446 58.200 0.192 0.000 0.965 269 S CB -0.632 62.534 63.200 -0.057 0.000 0.785 269 S HN 0.710 nan 8.310 nan 0.000 0.495 270 L N -0.720 120.563 121.223 0.101 0.000 2.851 270 L HA 0.559 4.899 4.340 -0.001 0.000 0.237 270 L C -0.469 176.627 176.870 0.376 0.000 1.257 270 L CA -0.541 54.402 54.840 0.172 0.000 1.061 270 L CB -1.282 40.838 42.059 0.101 0.000 1.372 270 L HN 0.161 nan 8.230 nan 0.000 0.493 271 F N 0.013 120.034 119.950 0.117 0.000 2.388 271 F HA 0.349 4.876 4.527 -0.001 0.000 0.358 271 F C 1.307 177.139 175.800 0.054 0.000 1.122 271 F CA -1.041 57.004 58.000 0.076 0.000 1.056 271 F CB 1.956 40.996 39.000 0.067 0.000 1.155 271 F HN -0.038 nan 8.300 nan 0.000 0.461 272 K N 1.742 122.259 120.400 0.196 0.000 2.031 272 K HA 0.076 4.395 4.320 -0.001 0.000 0.205 272 K C -0.167 176.473 176.600 0.067 0.000 1.049 272 K CA 1.018 57.367 56.287 0.104 0.000 0.939 272 K CB 0.396 32.931 32.500 0.057 0.000 0.717 272 K HN 0.393 nan 8.250 nan 0.000 0.438 273 V N -0.375 119.555 119.914 0.026 0.000 3.206 273 V HA 0.170 4.289 4.120 -0.001 0.000 0.305 273 V C -0.717 175.346 176.094 -0.051 0.000 1.257 273 V CA -1.225 61.071 62.300 -0.008 0.000 1.057 273 V CB 1.733 33.541 31.823 -0.026 0.000 1.075 273 V HN 0.183 nan 8.190 nan 0.000 0.443 274 Q N 0.361 120.135 119.800 -0.044 0.000 2.540 274 Q HA 0.049 4.389 4.340 -0.001 0.000 0.256 274 Q C 0.399 176.340 176.000 -0.099 0.000 1.084 274 Q CA 1.201 56.966 55.803 -0.063 0.000 0.956 274 Q CB 0.342 29.057 28.738 -0.039 0.000 1.303 274 Q HN 0.848 nan 8.270 nan 0.000 0.509 275 D N -0.050 120.280 120.400 -0.118 0.000 2.830 275 D HA -0.207 4.432 4.640 -0.001 0.000 0.209 275 D C 0.378 176.565 176.300 -0.188 0.000 1.315 275 D CA 1.667 55.594 54.000 -0.122 0.000 1.965 275 D CB -1.180 39.567 40.800 -0.088 0.000 1.343 275 D HN 0.776 nan 8.370 nan 0.000 0.542 276 D N 0.681 120.942 120.400 -0.232 0.000 2.392 276 D HA 0.015 4.655 4.640 -0.001 0.000 0.228 276 D C 1.625 177.521 176.300 -0.674 0.000 1.003 276 D CA 0.956 54.755 54.000 -0.336 0.000 0.917 276 D CB 0.287 40.930 40.800 -0.261 0.000 0.890 276 D HN 0.298 nan 8.370 nan 0.000 0.532 277 V N -0.932 118.648 119.914 -0.557 0.000 3.151 277 V HA -0.013 4.106 4.120 -0.001 0.000 0.241 277 V C 2.190 178.117 176.094 -0.279 0.000 1.173 277 V CA 1.590 63.525 62.300 -0.608 0.000 1.154 277 V CB -0.020 31.635 31.823 -0.280 0.000 0.898 277 V HN 0.332 nan 8.190 nan 0.000 0.473 278 T N -2.246 112.193 114.554 -0.191 0.000 2.867 278 T HA -0.211 4.139 4.350 -0.001 0.000 0.268 278 T C 1.873 176.489 174.700 -0.140 0.000 1.057 278 T CA 1.832 63.857 62.100 -0.126 0.000 1.136 278 T CB -0.521 68.293 68.868 -0.091 0.000 0.874 278 T HN 0.463 nan 8.240 nan 0.000 0.466 279 K N 0.164 120.460 120.400 -0.173 0.000 2.218 279 K HA -0.070 4.250 4.320 -0.001 0.000 0.205 279 K C 2.040 178.551 176.600 -0.148 0.000 1.046 279 K CA 1.223 57.419 56.287 -0.152 0.000 0.933 279 K CB -0.277 32.118 32.500 -0.175 0.000 0.728 279 K HN 0.356 nan 8.250 nan 0.000 0.454 280 L N 0.637 121.752 121.223 -0.181 0.000 2.127 280 L HA -0.036 4.303 4.340 -0.001 0.000 0.203 280 L C 1.710 178.469 176.870 -0.184 0.000 1.080 280 L CA 1.883 56.630 54.840 -0.155 0.000 0.768 280 L CB -0.544 41.460 42.059 -0.091 0.000 0.924 280 L HN 0.117 nan 8.230 nan 0.000 0.444 281 D N -0.528 119.777 120.400 -0.159 0.000 2.149 281 D HA -0.227 4.412 4.640 -0.001 0.000 0.198 281 D C 2.087 178.313 176.300 -0.123 0.000 0.990 281 D CA 1.702 55.614 54.000 -0.147 0.000 0.839 281 D CB -0.137 40.608 40.800 -0.091 0.000 0.948 281 D HN 0.454 nan 8.370 nan 0.000 0.460 282 L N -0.685 120.477 121.223 -0.102 0.000 2.093 282 L HA -0.034 4.305 4.340 -0.001 0.000 0.208 282 L C 2.537 179.365 176.870 -0.071 0.000 1.085 282 L CA 0.872 55.667 54.840 -0.075 0.000 0.755 282 L CB -0.287 41.732 42.059 -0.067 0.000 0.904 282 L HN 0.028 nan 8.230 nan 0.000 0.435 283 R N -0.101 120.347 120.500 -0.086 0.000 2.173 283 R HA -0.010 4.329 4.340 -0.001 0.000 0.208 283 R C 1.595 177.853 176.300 -0.070 0.000 1.035 283 R CA 1.169 57.231 56.100 -0.064 0.000 1.004 283 R CB -0.003 30.262 30.300 -0.058 0.000 0.917 283 R HN 0.131 nan 8.270 nan 0.000 0.462 284 L N 0.360 121.496 121.223 -0.145 0.000 2.609 284 L HA 0.343 4.682 4.340 -0.001 0.000 0.230 284 L C 0.082 176.858 176.870 -0.157 0.000 1.087 284 L CA 0.576 55.304 54.840 -0.187 0.000 0.874 284 L CB 0.065 41.831 42.059 -0.489 0.000 1.114 284 L HN 0.123 nan 8.230 nan 0.000 0.488 285 K N 1.003 121.318 120.400 -0.140 0.000 3.125 285 K HA -0.187 4.132 4.320 -0.001 0.000 0.268 285 K C 0.248 176.804 176.600 -0.074 0.000 1.078 285 K CA 0.591 56.835 56.287 -0.071 0.000 0.775 285 K CB -1.961 30.535 32.500 -0.007 0.000 1.253 285 K HN 0.497 nan 8.250 nan 0.000 0.486 286 I N -2.171 118.276 120.570 -0.206 0.000 3.060 286 I HA 0.339 4.509 4.170 -0.001 0.000 0.285 286 I C 0.898 177.033 176.117 0.030 0.000 1.190 286 I CA -0.323 60.890 61.300 -0.145 0.000 1.363 286 I CB 0.628 38.454 38.000 -0.289 0.000 1.396 286 I HN 0.121 nan 8.210 nan 0.000 0.607 287 A N 3.932 126.841 122.820 0.148 0.000 2.272 287 A HA 0.347 4.666 4.320 -0.001 0.000 0.275 287 A C 0.380 178.021 177.584 0.095 0.000 1.096 287 A CA -0.810 51.297 52.037 0.117 0.000 0.822 287 A CB 0.238 19.321 19.000 0.139 0.000 1.088 287 A HN 0.815 nan 8.150 nan 0.000 0.495 288 K N 0.230 120.673 120.400 0.073 0.000 2.339 288 K HA -0.066 4.254 4.320 -0.001 0.000 0.260 288 K C 0.697 177.343 176.600 0.076 0.000 0.989 288 K CA 0.675 56.999 56.287 0.062 0.000 0.888 288 K CB 0.299 32.830 32.500 0.050 0.000 0.983 288 K HN 1.053 nan 8.250 nan 0.000 0.515 289 E N 0.028 120.268 120.200 0.067 0.000 4.609 289 E HA -0.424 3.925 4.350 -0.001 0.000 0.178 289 E C 1.298 177.955 176.600 0.094 0.000 1.274 289 E CA 1.969 58.408 56.400 0.065 0.000 2.344 289 E CB -1.263 28.471 29.700 0.056 0.000 1.833 289 E HN 0.752 nan 8.360 nan 0.000 0.404 290 E N 0.939 121.215 120.200 0.127 0.000 2.038 290 E HA -0.236 4.114 4.350 -0.001 0.000 0.195 290 E C 2.179 178.869 176.600 0.150 0.000 1.000 290 E CA 1.786 58.296 56.400 0.184 0.000 0.803 290 E CB -0.202 29.659 29.700 0.268 0.000 0.750 290 E HN 0.399 nan 8.360 nan 0.000 0.448 291 K N 0.965 121.428 120.400 0.105 0.000 2.001 291 K HA -0.172 4.147 4.320 -0.001 0.000 0.208 291 K C 1.833 178.498 176.600 0.108 0.000 1.048 291 K CA 1.733 58.071 56.287 0.086 0.000 0.932 291 K CB -0.164 32.363 32.500 0.044 0.000 0.715 291 K HN -0.038 nan 8.250 nan 0.000 0.437 292 N N 0.582 119.341 118.700 0.098 0.000 2.192 292 N HA -0.193 4.547 4.740 -0.001 0.000 0.188 292 N C 1.635 177.236 175.510 0.152 0.000 1.013 292 N CA 1.230 54.348 53.050 0.113 0.000 0.863 292 N CB -0.091 38.446 38.487 0.083 0.000 0.990 292 N HN 0.191 nan 8.380 nan 0.000 0.430 293 L N -0.051 121.247 121.223 0.126 0.000 2.156 293 L HA 0.180 4.520 4.340 -0.001 0.000 0.208 293 L C 1.808 178.803 176.870 0.209 0.000 1.095 293 L CA 1.345 56.265 54.840 0.133 0.000 0.770 293 L CB -1.029 41.082 42.059 0.086 0.000 0.914 293 L HN 0.087 nan 8.230 nan 0.000 0.439 294 G N 0.910 109.828 108.800 0.196 0.000 2.705 294 G HA2 -0.196 3.763 3.960 -0.001 0.000 0.214 294 G HA3 -0.196 3.763 3.960 -0.001 0.000 0.214 294 G C 1.386 176.413 174.900 0.212 0.000 1.321 294 G CA 1.184 46.425 45.100 0.235 0.000 0.826 294 G HN 0.454 nan 8.290 nan 0.000 0.595 295 L N -0.587 120.736 121.223 0.168 0.000 2.189 295 L HA -0.049 4.290 4.340 -0.001 0.000 0.214 295 L C 2.563 179.493 176.870 0.101 0.000 1.097 295 L CA 2.103 57.007 54.840 0.107 0.000 0.764 295 L CB -1.869 40.230 42.059 0.067 0.000 0.900 295 L HN 0.229 nan 8.230 nan 0.000 0.436 296 F N 1.566 121.531 119.950 0.025 0.000 2.046 296 F HA -0.216 4.310 4.527 -0.001 0.000 0.297 296 F C 2.486 178.253 175.800 -0.056 0.000 1.123 296 F CA 1.844 59.846 58.000 0.004 0.000 1.199 296 F CB -0.246 38.775 39.000 0.036 0.000 0.972 296 F HN -0.107 nan 8.300 nan 0.000 0.474 297 I N 0.558 121.204 120.570 0.127 0.000 2.076 297 I HA -0.258 3.911 4.170 -0.001 0.000 0.237 297 I C 0.891 176.867 176.117 -0.235 0.000 1.059 297 I CA 0.975 62.200 61.300 -0.124 0.000 1.317 297 I CB -0.879 37.041 38.000 -0.134 0.000 1.037 297 I HN -0.196 nan 8.210 nan 0.000 0.398 298 V N 3.803 123.663 119.914 -0.089 0.000 2.734 298 V HA -0.191 3.928 4.120 -0.001 0.000 0.230 298 V C 1.209 177.245 176.094 -0.096 0.000 1.074 298 V CA 0.906 63.184 62.300 -0.035 0.000 1.264 298 V CB -1.786 30.091 31.823 0.089 0.000 1.164 298 V HN 0.521 nan 8.190 nan 0.000 0.489 299 K N 0.956 121.267 120.400 -0.148 0.000 3.553 299 K HA -0.330 3.990 4.320 -0.001 0.000 0.280 299 K C 1.393 177.877 176.600 -0.192 0.000 1.061 299 K CA 1.613 57.812 56.287 -0.146 0.000 1.101 299 K CB -0.884 31.567 32.500 -0.081 0.000 1.421 299 K HN 0.613 nan 8.250 nan 0.000 0.440 300 N N 0.632 119.197 118.700 -0.225 0.000 2.519 300 N HA -0.106 4.634 4.740 -0.001 0.000 0.186 300 N C 1.206 176.498 175.510 -0.363 0.000 1.062 300 N CA 1.230 54.133 53.050 -0.245 0.000 0.910 300 N CB 0.193 38.550 38.487 -0.218 0.000 0.958 300 N HN 0.376 nan 8.380 nan 0.000 0.445 301 R N -1.488 118.746 120.500 -0.443 0.000 2.729 301 R HA 0.097 4.436 4.340 -0.001 0.000 0.215 301 R C 1.571 177.662 176.300 -0.349 0.000 0.970 301 R CA -0.172 55.628 56.100 -0.500 0.000 1.196 301 R CB -0.296 29.484 30.300 -0.867 0.000 1.670 301 R HN 0.059 nan 8.270 nan 0.000 0.575 302 K N 1.630 121.838 120.400 -0.319 0.000 2.117 302 K HA -0.252 4.067 4.320 -0.001 0.000 0.215 302 K C 0.354 176.879 176.600 -0.126 0.000 1.053 302 K CA 2.655 58.800 56.287 -0.237 0.000 0.935 302 K CB 0.021 32.385 32.500 -0.228 0.000 0.719 302 K HN 0.043 nan 8.250 nan 0.000 0.460 303 D N -0.536 119.791 120.400 -0.122 0.000 2.525 303 D HA 0.067 4.706 4.640 -0.001 0.000 0.248 303 D C 2.011 178.244 176.300 -0.112 0.000 1.000 303 D CA 0.472 54.421 54.000 -0.084 0.000 0.923 303 D CB -0.106 40.659 40.800 -0.058 0.000 1.101 303 D HN 0.160 nan 8.370 nan 0.000 0.493 304 L N 0.827 121.964 121.223 -0.143 0.000 2.046 304 L HA 0.013 4.352 4.340 -0.001 0.000 0.208 304 L C 1.589 178.342 176.870 -0.195 0.000 1.077 304 L CA 0.627 55.376 54.840 -0.151 0.000 0.747 304 L CB -0.127 41.841 42.059 -0.153 0.000 0.896 304 L HN 0.012 nan 8.230 nan 0.000 0.432 305 I N 1.260 121.672 120.570 -0.264 0.000 2.426 305 I HA -0.029 4.140 4.170 -0.001 0.000 0.282 305 I C 0.827 176.731 176.117 -0.355 0.000 1.064 305 I CA -0.069 61.012 61.300 -0.364 0.000 2.047 305 I CB -0.505 37.206 38.000 -0.481 0.000 1.497 305 I HN 0.157 nan 8.210 nan 0.000 0.899 306 K N 3.422 123.680 120.400 -0.236 0.000 2.476 306 K HA 0.319 4.639 4.320 -0.001 0.000 0.263 306 K C 0.445 176.938 176.600 -0.180 0.000 1.086 306 K CA -0.005 56.196 56.287 -0.144 0.000 0.880 306 K CB 0.221 32.666 32.500 -0.091 0.000 1.128 306 K HN 0.445 nan 8.250 nan 0.000 0.497 307 A N 0.903 123.705 122.820 -0.030 0.000 3.248 307 A HA 0.313 4.633 4.320 -0.001 0.000 0.315 307 A C 0.145 177.745 177.584 0.028 0.000 0.974 307 A CA -0.288 51.794 52.037 0.075 0.000 0.939 307 A CB -0.183 18.948 19.000 0.219 0.000 1.061 307 A HN 0.725 nan 8.150 nan 0.000 0.481 308 T N 0.193 114.733 114.554 -0.024 0.000 13.579 308 T HA -0.301 4.049 4.350 -0.001 0.000 0.419 308 T C 0.666 175.357 174.700 -0.015 0.000 1.441 308 T CA 1.714 63.803 62.100 -0.019 0.000 2.351 308 T CB -1.391 67.477 68.868 -0.000 0.000 2.790 308 T HN 0.940 nan 8.240 nan 0.000 0.520 309 D N 1.366 121.763 120.400 -0.005 0.000 3.091 309 D HA -0.149 4.491 4.640 -0.001 0.000 0.216 309 D C 0.266 176.562 176.300 -0.007 0.000 1.129 309 D CA 1.507 55.502 54.000 -0.007 0.000 0.913 309 D CB -1.490 39.303 40.800 -0.013 0.000 1.101 309 D HN 0.970 nan 8.370 nan 0.000 0.426 310 S N -2.192 113.505 115.700 -0.005 0.000 3.211 310 S HA 0.450 4.920 4.470 -0.001 0.000 0.320 310 S C -0.507 174.093 174.600 -0.001 0.000 1.225 310 S CA -0.375 57.823 58.200 -0.004 0.000 1.044 310 S CB 1.217 64.413 63.200 -0.007 0.000 1.410 310 S HN -0.045 nan 8.310 nan 0.000 0.640 311 S N 2.011 117.711 115.700 -0.000 0.000 2.596 311 S HA 0.263 4.732 4.470 -0.001 0.000 0.298 311 S C -0.995 173.607 174.600 0.003 0.000 1.255 311 S CA 0.613 58.815 58.200 0.003 0.000 1.083 311 S CB -1.198 62.004 63.200 0.004 0.000 0.837 311 S HN 0.695 nan 8.310 nan 0.000 0.499 312 D N 1.787 122.190 120.400 0.005 0.000 3.301 312 D HA -0.104 4.536 4.640 -0.001 0.000 0.220 312 D C -2.449 173.849 176.300 -0.003 0.000 1.173 312 D CA 0.336 54.338 54.000 0.003 0.000 0.974 312 D CB -0.916 39.889 40.800 0.007 0.000 0.853 312 D HN 0.301 nan 8.370 nan 0.000 0.396 313 P HA 0.161 nan 4.420 nan 0.000 0.272 313 P C 1.051 178.354 177.300 0.006 0.000 1.248 313 P CA -0.586 62.522 63.100 0.014 0.000 0.799 313 P CB 0.455 32.168 31.700 0.022 0.000 0.997 314 L N -1.935 119.331 121.223 0.072 0.000 4.982 314 L HA -0.286 4.054 4.340 -0.001 0.000 0.402 314 L C 1.662 178.529 176.870 -0.004 0.000 0.863 314 L CA 2.370 57.255 54.840 0.076 0.000 1.876 314 L CB -1.600 40.395 42.059 -0.106 0.000 1.554 314 L HN 0.453 nan 8.230 nan 0.000 0.603 315 K N 0.397 120.775 120.400 -0.036 0.000 2.026 315 K HA -0.087 4.233 4.320 -0.001 0.000 0.208 315 K C -0.760 175.816 176.600 -0.041 0.000 1.048 315 K CA 1.676 57.925 56.287 -0.063 0.000 0.929 315 K CB -0.680 31.800 32.500 -0.033 0.000 0.713 315 K HN 0.484 nan 8.250 nan 0.000 0.439 316 P HA -0.199 nan 4.420 nan 0.000 0.216 316 P C 0.898 178.117 177.300 -0.135 0.000 1.150 316 P CA 1.572 64.595 63.100 -0.129 0.000 0.843 316 P CB -0.135 31.423 31.700 -0.238 0.000 0.787 317 Y N 0.399 120.668 120.300 -0.052 0.000 2.130 317 Y HA -0.123 4.426 4.550 -0.001 0.000 0.287 317 Y C 3.140 179.038 175.900 -0.005 0.000 1.124 317 Y CA 1.332 59.424 58.100 -0.014 0.000 1.118 317 Y CB -1.223 37.200 38.460 -0.062 0.000 0.994 317 Y HN -0.074 nan 8.280 nan 0.000 0.497 318 Q N 0.277 120.041 119.800 -0.060 0.000 2.029 318 Q HA -0.267 4.073 4.340 -0.001 0.000 0.209 318 Q C 1.782 177.799 176.000 0.028 0.000 0.999 318 Q CA 1.955 57.568 55.803 -0.317 0.000 0.857 318 Q CB -0.364 27.926 28.738 -0.746 0.000 0.926 318 Q HN 0.408 nan 8.270 nan 0.000 0.415 319 D N -0.038 120.388 120.400 0.043 0.000 2.157 319 D HA -0.206 4.433 4.640 -0.001 0.000 0.191 319 D C 1.439 177.830 176.300 0.151 0.000 1.004 319 D CA 1.068 55.126 54.000 0.097 0.000 0.854 319 D CB -0.382 40.457 40.800 0.065 0.000 0.936 319 D HN 0.147 nan 8.370 nan 0.000 0.446 320 F N 1.228 121.201 119.950 0.039 0.000 2.046 320 F HA -0.187 4.339 4.527 -0.001 0.000 0.297 320 F C 2.248 178.116 175.800 0.113 0.000 1.123 320 F CA 1.268 59.310 58.000 0.070 0.000 1.199 320 F CB -0.692 38.361 39.000 0.089 0.000 0.972 320 F HN -0.073 nan 8.300 nan 0.000 0.474 321 I N 0.248 120.877 120.570 0.099 0.000 2.185 321 I HA -0.395 3.775 4.170 -0.001 0.000 0.246 321 I C 2.539 178.638 176.117 -0.030 0.000 1.088 321 I CA 1.792 63.095 61.300 0.005 0.000 1.347 321 I CB -0.640 37.514 38.000 0.257 0.000 1.041 321 I HN 0.248 nan 8.210 nan 0.000 0.415 322 I N 0.551 121.167 120.570 0.076 0.000 2.163 322 I HA -0.293 3.876 4.170 -0.001 0.000 0.240 322 I C 1.675 177.776 176.117 -0.027 0.000 1.081 322 I CA 1.863 63.200 61.300 0.063 0.000 1.353 322 I CB -0.449 37.625 38.000 0.123 0.000 1.054 322 I HN 0.191 nan 8.210 nan 0.000 0.407 323 D N -0.146 120.224 120.400 -0.049 0.000 2.363 323 D HA -0.100 4.539 4.640 -0.001 0.000 0.220 323 D C 2.126 178.334 176.300 -0.153 0.000 0.994 323 D CA 0.312 54.275 54.000 -0.062 0.000 0.890 323 D CB 0.158 40.957 40.800 -0.003 0.000 0.906 323 D HN 0.048 nan 8.370 nan 0.000 0.530 324 S N 0.437 115.934 115.700 -0.338 0.000 2.387 324 S HA -0.211 4.258 4.470 -0.001 0.000 0.230 324 S C 0.921 175.401 174.600 -0.200 0.000 1.035 324 S CA 0.879 58.789 58.200 -0.483 0.000 1.014 324 S CB -0.092 62.662 63.200 -0.743 0.000 0.836 324 S HN 0.163 nan 8.310 nan 0.000 0.466 325 R N 0.115 120.540 120.500 -0.124 0.000 3.741 325 R HA -0.137 4.203 4.340 -0.001 0.000 0.292 325 R C -0.505 175.772 176.300 -0.039 0.000 1.176 325 R CA 1.152 57.216 56.100 -0.059 0.000 0.794 325 R CB -2.325 27.956 30.300 -0.032 0.000 1.213 325 R HN 0.562 nan 8.270 nan 0.000 0.494 326 E N -0.759 119.408 120.200 -0.055 0.000 2.335 326 E HA 0.460 4.810 4.350 -0.001 0.000 0.280 326 E C -2.681 173.901 176.600 -0.030 0.000 0.918 326 E CA -2.015 54.375 56.400 -0.017 0.000 0.765 326 E CB 1.543 31.260 29.700 0.029 0.000 1.218 326 E HN -0.220 nan 8.360 nan 0.000 0.425 327 P HA 0.126 nan 4.420 nan 0.000 0.269 327 P C -0.559 176.724 177.300 -0.029 0.000 1.211 327 P CA 0.273 63.362 63.100 -0.019 0.000 0.781 327 P CB 0.371 32.066 31.700 -0.007 0.000 0.877 328 D N -0.509 119.875 120.400 -0.027 0.000 3.067 328 D HA -0.274 4.365 4.640 -0.001 0.000 0.216 328 D C 1.367 177.639 176.300 -0.046 0.000 1.162 328 D CA 1.342 55.322 54.000 -0.033 0.000 0.960 328 D CB -1.416 39.359 40.800 -0.041 0.000 1.129 328 D HN 0.419 nan 8.370 nan 0.000 0.408 329 A N -0.418 122.378 122.820 -0.040 0.000 1.957 329 A HA -0.394 3.925 4.320 -0.001 0.000 0.224 329 A C 2.375 179.987 177.584 0.047 0.000 1.287 329 A CA 3.127 55.156 52.037 -0.014 0.000 0.682 329 A CB -1.013 17.949 19.000 -0.064 0.000 0.833 329 A HN 0.437 nan 8.150 nan 0.000 0.482 330 T N -0.491 114.102 114.554 0.066 0.000 2.569 330 T HA -0.165 4.184 4.350 -0.001 0.000 0.263 330 T C 2.033 176.757 174.700 0.041 0.000 1.074 330 T CA 2.369 64.531 62.100 0.102 0.000 1.176 330 T CB -0.879 68.052 68.868 0.106 0.000 0.863 330 T HN 0.670 nan 8.240 nan 0.000 0.410 331 T N 2.366 116.922 114.554 0.003 0.000 2.531 331 T HA -0.249 4.101 4.350 -0.001 0.000 0.261 331 T C 2.040 176.695 174.700 -0.075 0.000 1.141 331 T CA 1.820 63.906 62.100 -0.023 0.000 1.176 331 T CB -0.492 68.356 68.868 -0.032 0.000 0.863 331 T HN 0.383 nan 8.240 nan 0.000 0.424 332 R N 0.238 120.617 120.500 -0.202 0.000 2.133 332 R HA -0.156 4.184 4.340 -0.001 0.000 0.245 332 R C 2.522 178.660 176.300 -0.271 0.000 1.137 332 R CA 1.818 57.627 56.100 -0.485 0.000 0.947 332 R CB -1.212 28.380 30.300 -1.181 0.000 0.865 332 R HN 0.285 nan 8.270 nan 0.000 0.437 333 V N 0.577 120.451 119.914 -0.067 0.000 2.233 333 V HA -0.365 3.754 4.120 -0.001 0.000 0.247 333 V C 2.609 178.760 176.094 0.096 0.000 1.050 333 V CA 1.955 64.369 62.300 0.191 0.000 1.010 333 V CB -0.634 31.349 31.823 0.266 0.000 0.637 333 V HN 0.520 nan 8.190 nan 0.000 0.444 334 C N -0.187 119.135 119.300 0.037 0.000 2.385 334 C HA -0.199 4.260 4.460 -0.001 0.000 0.275 334 C C 2.804 177.805 174.990 0.018 0.000 1.199 334 C CA 1.256 60.280 59.018 0.010 0.000 1.782 334 C CB -1.104 26.650 27.740 0.022 0.000 2.068 334 C HN 0.595 nan 8.230 nan 0.000 0.471 335 E N -0.040 120.182 120.200 0.036 0.000 2.150 335 E HA -0.091 4.258 4.350 -0.001 0.000 0.193 335 E C 2.144 178.801 176.600 0.095 0.000 0.985 335 E CA 0.518 56.952 56.400 0.058 0.000 0.814 335 E CB -0.571 29.163 29.700 0.056 0.000 0.752 335 E HN 0.654 nan 8.360 nan 0.000 0.466 336 L N 0.514 121.814 121.223 0.127 0.000 1.970 336 L HA -0.200 4.139 4.340 -0.001 0.000 0.212 336 L C 2.485 179.425 176.870 0.116 0.000 1.071 336 L CA 1.152 56.084 54.840 0.153 0.000 0.751 336 L CB -0.372 41.851 42.059 0.273 0.000 0.889 336 L HN 0.168 nan 8.230 nan 0.000 0.432 337 L N -0.283 120.955 121.223 0.026 0.000 2.081 337 L HA -0.319 4.020 4.340 -0.001 0.000 0.212 337 L C 2.664 179.493 176.870 -0.068 0.000 1.080 337 L CA 1.560 56.350 54.840 -0.084 0.000 0.754 337 L CB -0.498 41.430 42.059 -0.218 0.000 0.893 337 L HN 0.298 nan 8.230 nan 0.000 0.433 338 K N -0.898 119.471 120.400 -0.053 0.000 1.978 338 K HA -0.260 4.059 4.320 -0.001 0.000 0.214 338 K C 2.130 178.691 176.600 -0.065 0.000 1.049 338 K CA 2.006 58.215 56.287 -0.131 0.000 0.939 338 K CB -0.582 31.884 32.500 -0.058 0.000 0.721 338 K HN 0.100 nan 8.250 nan 0.000 0.441 339 Y N 2.435 122.678 120.300 -0.096 0.000 2.102 339 Y HA -0.314 4.236 4.550 -0.000 0.000 0.280 339 Y C 2.129 177.976 175.900 -0.088 0.000 1.178 339 Y CA 1.813 59.864 58.100 -0.082 0.000 1.146 339 Y CB -0.326 38.111 38.460 -0.039 0.000 0.968 339 Y HN 0.168 nan 8.280 nan 0.000 0.504 340 Q N -0.702 119.254 119.800 0.261 0.000 2.291 340 Q HA -0.019 4.321 4.340 -0.001 0.000 0.206 340 Q C 1.703 177.678 176.000 -0.041 0.000 0.976 340 Q CA 1.015 56.904 55.803 0.144 0.000 0.875 340 Q CB -0.308 28.511 28.738 0.134 0.000 0.927 340 Q HN 0.788 nan 8.270 nan 0.000 0.450 341 G N 0.835 109.560 108.800 -0.125 0.000 2.157 341 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.248 341 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.248 341 G C -0.071 174.597 174.900 -0.386 0.000 0.979 341 G CA -0.071 44.854 45.100 -0.291 0.000 0.650 341 G HN 0.235 nan 8.290 nan 0.000 0.529 342 E N 1.053 121.138 120.200 -0.192 0.000 1.972 342 E HA 0.189 4.538 4.350 -0.001 0.000 0.292 342 E C 1.425 177.989 176.600 -0.061 0.000 1.193 342 E CA -0.450 55.862 56.400 -0.146 0.000 1.228 342 E CB -0.064 29.581 29.700 -0.092 0.000 1.167 342 E HN 0.505 nan 8.360 nan 0.000 0.479 343 H N 0.069 119.067 119.070 -0.119 0.000 2.289 343 H HA -0.202 4.353 4.556 -0.001 0.000 0.294 343 H C 2.163 177.510 175.328 0.031 0.000 1.095 343 H CA 1.355 57.385 56.048 -0.030 0.000 1.256 343 H CB -0.638 29.184 29.762 0.099 0.000 1.359 343 H HN 0.467 nan 8.280 nan 0.000 0.487 344 C N 0.723 120.110 119.300 0.144 0.000 2.446 344 C HA -0.045 4.415 4.460 -0.001 0.000 0.277 344 C C 2.890 177.898 174.990 0.030 0.000 1.275 344 C CA 0.434 59.500 59.018 0.081 0.000 1.727 344 C CB -1.431 26.340 27.740 0.051 0.000 2.010 344 C HN 0.443 nan 8.230 nan 0.000 0.486 345 L N 0.552 121.766 121.223 -0.016 0.000 2.141 345 L HA -0.101 4.239 4.340 -0.001 0.000 0.209 345 L C 2.681 179.495 176.870 -0.093 0.000 1.094 345 L CA 0.769 55.561 54.840 -0.079 0.000 0.763 345 L CB -0.817 41.152 42.059 -0.151 0.000 0.908 345 L HN 0.446 nan 8.230 nan 0.000 0.437 346 L N 0.376 121.566 121.223 -0.054 0.000 1.970 346 L HA -0.255 4.084 4.340 -0.001 0.000 0.212 346 L C 2.586 179.469 176.870 0.022 0.000 1.071 346 L CA 2.027 56.850 54.840 -0.027 0.000 0.751 346 L CB -0.413 41.661 42.059 0.025 0.000 0.889 346 L HN 0.202 nan 8.230 nan 0.000 0.432 347 K N 0.430 120.864 120.400 0.057 0.000 2.009 347 K HA -0.233 4.087 4.320 -0.001 0.000 0.210 347 K C 1.948 178.576 176.600 0.047 0.000 1.049 347 K CA 1.786 58.108 56.287 0.058 0.000 0.929 347 K CB -0.568 31.968 32.500 0.060 0.000 0.714 347 K HN 0.411 nan 8.250 nan 0.000 0.440 348 E N -0.216 120.003 120.200 0.031 0.000 2.086 348 E HA -0.246 4.103 4.350 -0.001 0.000 0.200 348 E C 1.914 178.550 176.600 0.061 0.000 1.012 348 E CA 1.380 57.801 56.400 0.036 0.000 0.812 348 E CB -0.039 29.662 29.700 0.001 0.000 0.743 348 E HN 0.112 nan 8.360 nan 0.000 0.453 349 M N 0.477 120.086 119.600 0.016 0.000 2.279 349 M HA -0.151 4.329 4.480 -0.001 0.000 0.264 349 M C 1.373 177.755 176.300 0.137 0.000 1.062 349 M CA 1.614 56.942 55.300 0.047 0.000 1.099 349 M CB -0.314 32.256 32.600 -0.050 0.000 1.394 349 M HN 0.150 nan 8.290 nan 0.000 0.426 350 Q N -0.531 119.325 119.800 0.094 0.000 2.282 350 Q HA -0.015 4.325 4.340 -0.001 0.000 0.205 350 Q C 0.727 176.784 176.000 0.096 0.000 0.915 350 Q CA 0.253 56.110 55.803 0.091 0.000 0.949 350 Q CB 0.353 29.130 28.738 0.064 0.000 1.035 350 Q HN 0.496 nan 8.270 nan 0.000 0.484 351 Q N -1.776 118.105 119.800 0.136 0.000 2.113 351 Q HA 0.057 4.397 4.340 -0.001 0.000 0.225 351 Q C -0.460 175.643 176.000 0.171 0.000 0.786 351 Q CA -0.016 55.857 55.803 0.118 0.000 0.989 351 Q CB 0.667 29.464 28.738 0.098 0.000 1.174 351 Q HN 0.269 nan 8.270 nan 0.000 0.470 352 W N 1.602 122.909 121.300 0.012 0.000 2.359 352 W HA 0.450 5.110 4.660 -0.001 0.000 0.344 352 W C 0.125 176.652 176.519 0.014 0.000 1.170 352 W CA 0.342 57.697 57.345 0.016 0.000 1.296 352 W CB 1.108 30.582 29.460 0.023 0.000 1.197 352 W HN -0.172 nan 8.180 nan 0.000 0.618 353 S N 1.940 117.128 115.700 -0.854 0.000 3.939 353 S HA 0.548 5.018 4.470 -0.001 0.000 0.302 353 S C -0.940 172.826 174.600 -1.390 0.000 1.108 353 S CA -0.721 57.008 58.200 -0.785 0.000 1.225 353 S CB 0.419 63.383 63.200 -0.393 0.000 1.467 353 S HN 0.254 nan 8.310 nan 0.000 0.735 354 I N 0.000 120.123 120.570 -0.745 0.000 2.984 354 I HA 0.000 4.169 4.170 -0.001 0.000 0.288 354 I CA 0.000 60.957 61.300 -0.572 0.000 1.566 354 I CB 0.000 37.807 38.000 -0.322 0.000 1.214 354 I HN 0.000 nan 8.210 nan 0.000 0.494