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 3n58_1_A DATA FIRST_RESID 7 DATA SEQUENCE MVVKDISLAD WGRKELDIAE TEMPGLMAAR EEFGKSQPLK GARISGSLHM DATA SEQUENCE TIQTAVLIET LKVLGAEVRW ASCNIFSTQD HAAAAIAATG TPVFAVKGET DATA SEQUENCE LEEYWTYTDQ IFQWPDGEPS NMILDDGGDA TMYILIGARA EAGEDVLSNP DATA SEQUENCE QSEEEEVLFA QIKKRMAATP GFFTKQRAAI KGVTEETTTG VNRLYQLQKK DATA SEQUENCE GLLPFPAINV NDSVTKSKFD NKYGCKESLV DGIRRGTDVM MAGKVAVVCG DATA SEQUENCE YGDVGKGSAQ SLAGAGARVK VTEVDPICAL QAAMDGFEVV TLDDAASTAD DATA SEQUENCE IVVTTTGNKD VITIDHMRKM KDMCIVGNIG HFDNEIQVAA LRNLKWTNVK DATA SEQUENCE PQVDLIEFPD GKRLILLSEG RLLNLGNATG HPSFVMSASF TNQVLGQIEL DATA SEQUENCE FTRTDAYKNE VYVLPKHLDE KVARLHLDKL GAKLTVLSEE QAAYIGVTPQ DATA SEQUENCE GPFKSEHYRY 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 7 M HA 0.000 nan 4.480 nan 0.000 0.227 7 M C 0.000 176.132 176.300 -0.281 0.000 1.140 7 M CA 0.000 54.994 55.300 -0.510 0.000 0.988 7 M CB 0.000 32.375 32.600 -0.374 0.000 1.302 8 V N 3.662 123.345 119.914 -0.384 0.000 2.447 8 V HA 0.839 4.960 4.120 0.001 0.000 0.292 8 V C -0.095 175.844 176.094 -0.259 0.000 1.021 8 V CA -0.372 61.806 62.300 -0.203 0.000 0.850 8 V CB 0.849 32.591 31.823 -0.134 0.000 1.005 8 V HN 2.105 nan 8.190 nan 0.000 0.426 9 V N 2.385 122.203 119.914 -0.159 0.000 3.141 9 V HA 0.711 4.832 4.120 0.001 0.000 0.312 9 V C 0.902 176.969 176.094 -0.045 0.000 1.157 9 V CA -0.807 61.423 62.300 -0.116 0.000 1.041 9 V CB 2.209 33.960 31.823 -0.120 0.000 1.071 9 V HN 0.495 nan 8.190 nan 0.000 0.441 10 K N 0.586 120.977 120.400 -0.015 0.000 2.026 10 K HA -0.034 4.287 4.320 0.001 0.000 0.208 10 K C 0.382 176.996 176.600 0.023 0.000 1.048 10 K CA 2.349 58.650 56.287 0.023 0.000 0.929 10 K CB -0.129 32.397 32.500 0.043 0.000 0.713 10 K HN 1.000 nan 8.250 nan 0.000 0.439 11 D N -1.116 119.294 120.400 0.015 0.000 2.300 11 D HA 0.018 4.659 4.640 0.001 0.000 0.218 11 D C -0.165 176.146 176.300 0.018 0.000 1.326 11 D CA -0.311 53.705 54.000 0.026 0.000 0.942 11 D CB 0.427 41.259 40.800 0.053 0.000 1.495 11 D HN -0.009 nan 8.370 nan 0.000 0.545 12 I N 3.122 123.692 120.570 0.001 0.000 2.700 12 I HA -0.131 4.040 4.170 0.001 0.000 0.261 12 I C 1.861 177.986 176.117 0.014 0.000 1.219 12 I CA 1.668 62.963 61.300 -0.009 0.000 1.463 12 I CB -0.144 37.843 38.000 -0.023 0.000 1.092 12 I HN 0.422 nan 8.210 nan 0.000 0.452 13 S N -0.664 115.056 115.700 0.034 0.000 2.561 13 S HA -0.006 4.465 4.470 0.001 0.000 0.225 13 S C 1.699 176.354 174.600 0.092 0.000 0.977 13 S CA 0.398 58.629 58.200 0.051 0.000 0.926 13 S CB -0.751 62.477 63.200 0.047 0.000 0.769 13 S HN 0.521 nan 8.310 nan 0.000 0.533 14 L N 0.651 121.940 121.223 0.110 0.000 2.554 14 L HA 0.216 4.557 4.340 0.001 0.000 0.226 14 L C 2.867 179.828 176.870 0.151 0.000 1.137 14 L CA 0.504 55.460 54.840 0.193 0.000 0.863 14 L CB -0.708 41.464 42.059 0.188 0.000 0.985 14 L HN 0.434 nan 8.230 nan 0.000 0.451 15 A N 0.535 123.399 122.820 0.073 0.000 1.917 15 A HA -0.253 4.068 4.320 0.001 0.000 0.219 15 A C 1.907 179.531 177.584 0.067 0.000 1.182 15 A CA 2.104 54.159 52.037 0.031 0.000 0.633 15 A CB -0.385 18.616 19.000 0.002 0.000 0.819 15 A HN 0.332 nan 8.150 nan 0.000 0.448 16 D N -1.589 118.874 120.400 0.104 0.000 2.144 16 D HA -0.160 4.481 4.640 0.001 0.000 0.199 16 D C 1.556 177.979 176.300 0.205 0.000 0.984 16 D CA 1.254 55.324 54.000 0.117 0.000 0.834 16 D CB -0.422 40.436 40.800 0.096 0.000 0.955 16 D HN 0.749 nan 8.370 nan 0.000 0.465 17 W N 2.324 123.641 121.300 0.029 0.000 2.354 17 W HA -0.040 4.620 4.660 0.002 0.000 0.315 17 W C 2.284 178.871 176.519 0.114 0.000 1.206 17 W CA 1.971 59.340 57.345 0.039 0.000 1.290 17 W CB -1.036 28.421 29.460 -0.005 0.000 1.152 17 W HN -0.024 nan 8.180 nan 0.000 0.489 18 G N 0.679 109.501 108.800 0.037 0.000 2.469 18 G HA2 -0.377 3.584 3.960 0.001 0.000 0.219 18 G HA3 -0.377 3.584 3.960 0.001 0.000 0.219 18 G C 1.622 176.507 174.900 -0.024 0.000 1.150 18 G CA 1.529 46.565 45.100 -0.107 0.000 0.763 18 G HN 0.273 nan 8.290 nan 0.000 0.561 19 R N 0.885 121.400 120.500 0.024 0.000 2.096 19 R HA 0.030 4.371 4.340 0.001 0.000 0.235 19 R C 2.385 178.718 176.300 0.055 0.000 1.127 19 R CA 1.625 57.738 56.100 0.021 0.000 0.968 19 R CB -0.452 29.862 30.300 0.023 0.000 0.861 19 R HN 0.374 nan 8.270 nan 0.000 0.440 20 K N 0.034 120.503 120.400 0.115 0.000 2.097 20 K HA -0.083 4.238 4.320 0.001 0.000 0.205 20 K C 1.922 178.597 176.600 0.125 0.000 1.050 20 K CA 1.708 58.071 56.287 0.126 0.000 0.938 20 K CB -0.016 32.586 32.500 0.170 0.000 0.718 20 K HN 0.330 nan 8.250 nan 0.000 0.442 21 E N 0.607 120.897 120.200 0.150 0.000 2.285 21 E HA -0.087 4.264 4.350 0.001 0.000 0.194 21 E C 1.905 178.535 176.600 0.051 0.000 0.997 21 E CA 0.499 56.972 56.400 0.122 0.000 0.845 21 E CB 0.058 29.853 29.700 0.157 0.000 0.782 21 E HN 0.248 nan 8.360 nan 0.000 0.491 22 L N 1.201 122.434 121.223 0.016 0.000 2.056 22 L HA -0.185 4.156 4.340 0.001 0.000 0.207 22 L C 1.963 178.841 176.870 0.014 0.000 1.078 22 L CA 0.878 55.714 54.840 -0.006 0.000 0.749 22 L CB -0.321 41.716 42.059 -0.036 0.000 0.901 22 L HN 0.038 nan 8.230 nan 0.000 0.433 23 D N 0.449 120.864 120.400 0.025 0.000 2.133 23 D HA -0.201 4.440 4.640 0.001 0.000 0.195 23 D C 2.234 178.555 176.300 0.035 0.000 0.997 23 D CA 1.480 55.496 54.000 0.027 0.000 0.840 23 D CB -0.104 40.716 40.800 0.033 0.000 0.947 23 D HN 0.338 nan 8.370 nan 0.000 0.452 24 I N 0.988 121.586 120.570 0.048 0.000 2.202 24 I HA -0.211 3.960 4.170 0.001 0.000 0.242 24 I C 2.515 178.664 176.117 0.053 0.000 1.091 24 I CA 0.908 62.240 61.300 0.053 0.000 1.368 24 I CB -0.208 37.832 38.000 0.068 0.000 1.058 24 I HN -0.086 nan 8.210 nan 0.000 0.410 25 A N 0.495 123.344 122.820 0.049 0.000 1.933 25 A HA -0.243 4.078 4.320 0.001 0.000 0.218 25 A C 2.172 179.787 177.584 0.053 0.000 1.175 25 A CA 1.742 53.810 52.037 0.052 0.000 0.628 25 A CB -0.626 18.395 19.000 0.036 0.000 0.814 25 A HN 0.435 nan 8.150 nan 0.000 0.444 26 E N -0.664 119.558 120.200 0.037 0.000 2.130 26 E HA -0.186 4.164 4.350 0.001 0.000 0.196 26 E C 2.109 178.734 176.600 0.041 0.000 0.998 26 E CA 1.765 58.184 56.400 0.031 0.000 0.806 26 E CB -0.334 29.376 29.700 0.017 0.000 0.738 26 E HN 0.853 nan 8.360 nan 0.000 0.459 27 T N -1.239 113.343 114.554 0.046 0.000 3.113 27 T HA -0.038 4.313 4.350 0.001 0.000 0.263 27 T C 1.400 176.150 174.700 0.082 0.000 1.143 27 T CA 0.628 62.758 62.100 0.050 0.000 1.090 27 T CB 0.157 69.050 68.868 0.041 0.000 0.922 27 T HN -0.050 nan 8.240 nan 0.000 0.521 28 E N 0.388 120.652 120.200 0.107 0.000 2.481 28 E HA 0.287 4.638 4.350 0.001 0.000 0.198 28 E C 0.331 177.067 176.600 0.228 0.000 1.027 28 E CA 0.186 56.698 56.400 0.187 0.000 0.900 28 E CB 0.433 30.231 29.700 0.164 0.000 0.993 28 E HN 0.652 nan 8.360 nan 0.000 0.482 29 M N 1.447 121.119 119.600 0.120 0.000 2.693 29 M HA 0.199 4.680 4.480 0.001 0.000 0.224 29 M C -2.013 174.288 176.300 0.001 0.000 1.149 29 M CA -1.404 53.938 55.300 0.069 0.000 0.622 29 M CB 1.606 34.246 32.600 0.066 0.000 1.443 29 M HN -0.239 nan 8.290 nan 0.000 0.431 30 P HA -0.065 nan 4.420 nan 0.000 0.223 30 P C 1.411 178.566 177.300 -0.242 0.000 1.151 30 P CA 1.305 64.320 63.100 -0.142 0.000 0.787 30 P CB 0.157 31.764 31.700 -0.154 0.000 0.788 31 G N 0.921 109.484 108.800 -0.395 0.000 2.433 31 G HA2 -0.208 3.753 3.960 0.001 0.000 0.216 31 G HA3 -0.208 3.753 3.960 0.001 0.000 0.216 31 G C 1.661 176.539 174.900 -0.036 0.000 1.186 31 G CA 0.559 45.511 45.100 -0.247 0.000 0.779 31 G HN 0.220 nan 8.290 nan 0.000 0.543 32 L N 0.070 121.303 121.223 0.017 0.000 2.017 32 L HA -0.075 4.266 4.340 0.001 0.000 0.208 32 L C 3.110 179.994 176.870 0.023 0.000 1.073 32 L CA 0.804 55.671 54.840 0.044 0.000 0.745 32 L CB -0.366 41.730 42.059 0.062 0.000 0.894 32 L HN 0.157 nan 8.230 nan 0.000 0.432 33 M N -0.407 119.192 119.600 -0.001 0.000 2.159 33 M HA -0.139 4.341 4.480 0.001 0.000 0.263 33 M C 2.565 178.858 176.300 -0.011 0.000 1.063 33 M CA 1.811 57.108 55.300 -0.005 0.000 1.110 33 M CB -1.447 31.146 32.600 -0.012 0.000 1.374 33 M HN 0.280 nan 8.290 nan 0.000 0.411 34 A N 0.419 123.222 122.820 -0.029 0.000 1.902 34 A HA 0.017 4.337 4.320 0.001 0.000 0.217 34 A C 2.453 180.035 177.584 -0.003 0.000 1.181 34 A CA 2.064 54.080 52.037 -0.034 0.000 0.623 34 A CB -0.864 18.100 19.000 -0.060 0.000 0.818 34 A HN 0.482 nan 8.150 nan 0.000 0.443 35 A N -0.361 122.499 122.820 0.066 0.000 2.015 35 A HA -0.124 4.197 4.320 0.001 0.000 0.219 35 A C 2.213 179.912 177.584 0.191 0.000 1.163 35 A CA 1.339 53.500 52.037 0.207 0.000 0.646 35 A CB -0.412 18.729 19.000 0.234 0.000 0.806 35 A HN 0.562 nan 8.150 nan 0.000 0.448 36 R N -0.640 119.912 120.500 0.087 0.000 2.092 36 R HA -0.077 4.263 4.340 0.001 0.000 0.231 36 R C 1.983 178.300 176.300 0.028 0.000 1.119 36 R CA 1.203 57.340 56.100 0.060 0.000 0.970 36 R CB -0.206 30.108 30.300 0.025 0.000 0.864 36 R HN 0.424 nan 8.270 nan 0.000 0.440 37 E N 0.789 120.983 120.200 -0.010 0.000 2.047 37 E HA -0.203 4.148 4.350 0.001 0.000 0.191 37 E C 1.817 178.357 176.600 -0.099 0.000 0.987 37 E CA 1.175 57.548 56.400 -0.045 0.000 0.799 37 E CB -0.008 29.660 29.700 -0.053 0.000 0.752 37 E HN 0.392 nan 8.360 nan 0.000 0.449 38 E N -0.894 119.192 120.200 -0.191 0.000 2.072 38 E HA -0.124 4.227 4.350 0.001 0.000 0.191 38 E C 1.112 177.419 176.600 -0.489 0.000 0.985 38 E CA 0.891 57.022 56.400 -0.449 0.000 0.801 38 E CB 0.017 29.240 29.700 -0.795 0.000 0.750 38 E HN 0.147 nan 8.360 nan 0.000 0.452 39 F N -0.881 119.072 119.950 0.004 0.000 2.682 39 F HA 0.367 4.895 4.527 0.001 0.000 0.308 39 F C 1.796 177.597 175.800 0.003 0.000 1.093 39 F CA 0.171 58.175 58.000 0.008 0.000 1.244 39 F CB 0.321 39.327 39.000 0.010 0.000 1.052 39 F HN 0.073 nan 8.300 nan 0.000 0.573 40 G N 0.944 109.821 108.800 0.128 0.000 2.459 40 G HA2 -0.309 3.652 3.960 0.001 0.000 0.217 40 G HA3 -0.309 3.652 3.960 0.001 0.000 0.217 40 G C 1.897 176.833 174.900 0.060 0.000 1.183 40 G CA 1.619 46.765 45.100 0.077 0.000 0.776 40 G HN 0.364 nan 8.290 nan 0.000 0.552 41 K N 0.617 121.042 120.400 0.042 0.000 2.155 41 K HA 0.117 4.438 4.320 0.001 0.000 0.203 41 K C 2.720 179.351 176.600 0.051 0.000 1.052 41 K CA 1.875 58.181 56.287 0.033 0.000 0.948 41 K CB -0.832 31.677 32.500 0.015 0.000 0.728 41 K HN 0.617 nan 8.250 nan 0.000 0.448 42 S N -0.064 115.683 115.700 0.078 0.000 2.461 42 S HA -0.111 4.360 4.470 0.001 0.000 0.228 42 S C 0.575 175.240 174.600 0.109 0.000 1.005 42 S CA 0.852 59.112 58.200 0.099 0.000 0.942 42 S CB -0.264 63.019 63.200 0.139 0.000 0.776 42 S HN 0.539 nan 8.310 nan 0.000 0.514 43 Q N 0.741 120.607 119.800 0.111 0.000 2.453 43 Q HA -0.099 4.242 4.340 0.001 0.000 0.330 43 Q C -1.840 174.209 176.000 0.081 0.000 1.417 43 Q CA 0.885 56.736 55.803 0.079 0.000 0.902 43 Q CB -1.711 27.059 28.738 0.053 0.000 1.154 43 Q HN 0.578 nan 8.270 nan 0.000 0.395 44 P HA -0.117 nan 4.420 nan 0.000 0.226 44 P C 1.000 178.369 177.300 0.116 0.000 1.153 44 P CA 0.992 64.145 63.100 0.087 0.000 0.777 44 P CB 0.159 31.859 31.700 0.000 0.000 0.794 45 L N -1.494 119.717 121.223 -0.020 0.000 2.769 45 L HA 0.253 4.594 4.340 0.001 0.000 0.240 45 L C 0.895 177.629 176.870 -0.228 0.000 1.163 45 L CA -0.608 54.080 54.840 -0.252 0.000 0.962 45 L CB -0.268 41.590 42.059 -0.335 0.000 1.258 45 L HN -0.204 nan 8.230 nan 0.000 0.513 46 K N 1.468 121.863 120.400 -0.008 0.000 2.453 46 K HA 0.253 4.574 4.320 0.001 0.000 0.280 46 K C 1.095 177.750 176.600 0.092 0.000 1.045 46 K CA 1.181 57.479 56.287 0.019 0.000 1.059 46 K CB 0.191 32.724 32.500 0.056 0.000 0.901 46 K HN 0.267 nan 8.250 nan 0.000 0.475 47 G N 2.163 110.973 108.800 0.018 0.000 2.213 47 G HA2 -0.233 3.727 3.960 0.001 0.000 0.226 47 G HA3 -0.233 3.727 3.960 0.001 0.000 0.226 47 G C 0.173 175.090 174.900 0.029 0.000 0.992 47 G CA -0.065 45.097 45.100 0.103 0.000 0.632 47 G HN 0.945 nan 8.290 nan 0.000 0.511 48 A N 0.393 122.951 122.820 -0.437 0.000 2.488 48 A HA 0.699 5.020 4.320 0.001 0.000 0.249 48 A C 0.616 178.002 177.584 -0.330 0.000 1.083 48 A CA 0.400 51.986 52.037 -0.751 0.000 0.768 48 A CB 0.165 18.385 19.000 -1.301 0.000 1.017 48 A HN 0.507 nan 8.150 nan 0.000 0.496 49 R N 2.307 122.651 120.500 -0.261 0.000 2.352 49 R HA 0.440 4.781 4.340 0.001 0.000 0.304 49 R C -1.239 175.065 176.300 0.007 0.000 1.104 49 R CA 0.002 55.918 56.100 -0.307 0.000 0.991 49 R CB 1.091 30.912 30.300 -0.797 0.000 1.140 49 R HN 0.705 nan 8.270 nan 0.000 0.540 50 I N 1.251 121.930 120.570 0.181 0.000 2.354 50 I HA 0.267 4.437 4.170 0.001 0.000 0.292 50 I C 0.019 176.221 176.117 0.141 0.000 0.989 50 I CA -0.523 60.849 61.300 0.119 0.000 1.188 50 I CB 2.108 40.135 38.000 0.046 0.000 1.342 50 I HN 0.376 nan 8.210 nan 0.000 0.457 51 S N 4.235 119.909 115.700 -0.044 0.000 2.420 51 S HA 0.532 5.003 4.470 0.001 0.000 0.313 51 S C 0.211 174.473 174.600 -0.563 0.000 1.079 51 S CA -0.630 57.360 58.200 -0.350 0.000 1.104 51 S CB 1.267 64.077 63.200 -0.651 0.000 0.969 51 S HN 0.820 nan 8.310 nan 0.000 0.471 52 G N 1.243 109.477 108.800 -0.942 0.000 2.368 52 G HA2 0.505 4.465 3.960 0.001 0.000 0.320 52 G HA3 0.505 4.465 3.960 0.001 0.000 0.320 52 G C -0.634 173.330 174.900 -1.559 0.000 1.158 52 G CA -0.495 43.536 45.100 -1.782 0.000 0.912 52 G HN 0.551 nan 8.290 nan 0.000 0.456 53 S N 2.951 118.084 115.700 -0.945 0.000 2.542 53 S HA 0.610 5.081 4.470 0.001 0.000 0.245 53 S C -0.841 173.558 174.600 -0.334 0.000 1.325 53 S CA -0.703 57.169 58.200 -0.546 0.000 1.176 53 S CB -0.126 62.878 63.200 -0.327 0.000 1.045 53 S HN 0.594 nan 8.310 nan 0.000 0.481 54 L N 4.755 125.862 121.223 -0.193 0.000 2.611 54 L HA 0.404 4.745 4.340 0.001 0.000 0.260 54 L C -0.900 176.066 176.870 0.159 0.000 0.924 54 L CA -0.598 54.238 54.840 -0.006 0.000 0.901 54 L CB 1.550 43.726 42.059 0.196 0.000 1.369 54 L HN 0.704 nan 8.230 nan 0.000 0.415 55 H N 4.721 123.911 119.070 0.200 0.000 3.173 55 H HA -0.168 4.389 4.556 0.001 0.000 0.241 55 H C 0.477 175.893 175.328 0.147 0.000 0.781 55 H CA 0.346 56.484 56.048 0.149 0.000 1.436 55 H CB 0.077 29.901 29.762 0.103 0.000 1.406 55 H HN 0.424 nan 8.280 nan 0.000 0.491 56 M N 4.468 124.194 119.600 0.211 0.000 3.596 56 M HA 0.009 4.490 4.480 0.001 0.000 0.212 56 M C 0.172 176.467 176.300 -0.009 0.000 1.519 56 M CA -0.248 55.103 55.300 0.084 0.000 1.670 56 M CB -0.853 31.787 32.600 0.065 0.000 1.113 56 M HN 0.592 nan 8.290 nan 0.000 0.565 57 T N -1.722 112.839 114.554 0.011 0.000 2.897 57 T HA 0.372 4.723 4.350 0.001 0.000 0.278 57 T C 1.495 176.123 174.700 -0.120 0.000 0.981 57 T CA -1.002 61.068 62.100 -0.051 0.000 0.973 57 T CB 0.850 69.733 68.868 0.024 0.000 1.092 57 T HN 0.307 nan 8.240 nan 0.000 0.543 58 I N 0.665 121.134 120.570 -0.168 0.000 2.248 58 I HA -0.191 3.980 4.170 0.001 0.000 0.248 58 I C 2.566 178.650 176.117 -0.055 0.000 1.107 58 I CA 1.674 62.878 61.300 -0.159 0.000 1.373 58 I CB -1.326 36.592 38.000 -0.136 0.000 1.055 58 I HN 0.672 nan 8.210 nan 0.000 0.418 59 Q N 0.149 119.968 119.800 0.031 0.000 2.046 59 Q HA -0.118 4.223 4.340 0.001 0.000 0.200 59 Q C 2.253 178.408 176.000 0.260 0.000 0.975 59 Q CA 1.939 57.831 55.803 0.148 0.000 0.836 59 Q CB -0.861 27.964 28.738 0.145 0.000 0.896 59 Q HN 0.398 nan 8.270 nan 0.000 0.428 60 T N 0.553 115.231 114.554 0.207 0.000 2.833 60 T HA -0.121 4.230 4.350 0.001 0.000 0.269 60 T C 1.765 176.255 174.700 -0.350 0.000 1.054 60 T CA 1.109 63.155 62.100 -0.091 0.000 1.135 60 T CB -0.339 68.488 68.868 -0.069 0.000 0.869 60 T HN 0.408 nan 8.240 nan 0.000 0.466 61 A N 0.893 123.560 122.820 -0.254 0.000 1.930 61 A HA -0.013 4.308 4.320 0.001 0.000 0.217 61 A C 2.524 179.971 177.584 -0.229 0.000 1.175 61 A CA 1.105 52.965 52.037 -0.294 0.000 0.627 61 A CB -0.772 18.086 19.000 -0.237 0.000 0.815 61 A HN 0.383 nan 8.150 nan 0.000 0.443 62 V N -0.202 119.636 119.914 -0.127 0.000 2.427 62 V HA -0.195 3.926 4.120 0.001 0.000 0.248 62 V C 2.452 178.481 176.094 -0.108 0.000 1.051 62 V CA 1.740 63.993 62.300 -0.078 0.000 1.048 62 V CB -0.798 31.027 31.823 0.004 0.000 0.666 62 V HN 0.607 nan 8.190 nan 0.000 0.456 63 L N 0.335 121.465 121.223 -0.155 0.000 1.994 63 L HA -0.136 4.205 4.340 0.001 0.000 0.208 63 L C 2.225 178.895 176.870 -0.335 0.000 1.071 63 L CA 1.924 56.608 54.840 -0.259 0.000 0.745 63 L CB -0.594 41.123 42.059 -0.571 0.000 0.892 63 L HN 0.204 nan 8.230 nan 0.000 0.431 64 I N -0.204 120.058 120.570 -0.514 0.000 2.151 64 I HA -0.342 3.829 4.170 0.001 0.000 0.243 64 I C 2.439 178.383 176.117 -0.289 0.000 1.080 64 I CA 1.885 62.860 61.300 -0.542 0.000 1.339 64 I CB -0.478 37.076 38.000 -0.743 0.000 1.039 64 I HN 0.420 nan 8.210 nan 0.000 0.409 65 E N -0.046 120.017 120.200 -0.228 0.000 2.204 65 E HA -0.149 4.202 4.350 0.001 0.000 0.194 65 E C 2.107 178.647 176.600 -0.100 0.000 0.989 65 E CA 1.517 57.831 56.400 -0.142 0.000 0.824 65 E CB -0.115 29.515 29.700 -0.117 0.000 0.756 65 E HN 0.512 nan 8.360 nan 0.000 0.477 66 T N 1.653 116.148 114.554 -0.099 0.000 2.777 66 T HA -0.084 4.267 4.350 0.001 0.000 0.266 66 T C 1.985 176.649 174.700 -0.059 0.000 1.040 66 T CA 0.701 62.767 62.100 -0.056 0.000 1.141 66 T CB -0.120 68.726 68.868 -0.037 0.000 0.868 66 T HN 0.088 nan 8.240 nan 0.000 0.444 67 L N 0.340 121.507 121.223 -0.094 0.000 2.131 67 L HA -0.079 4.262 4.340 0.001 0.000 0.210 67 L C 2.551 179.378 176.870 -0.072 0.000 1.092 67 L CA 1.335 56.123 54.840 -0.086 0.000 0.759 67 L CB -0.393 41.617 42.059 -0.081 0.000 0.903 67 L HN 0.204 nan 8.230 nan 0.000 0.435 68 K N -0.668 119.690 120.400 -0.070 0.000 2.116 68 K HA -0.059 4.262 4.320 0.001 0.000 0.203 68 K C 2.046 178.625 176.600 -0.036 0.000 1.052 68 K CA 0.688 56.945 56.287 -0.051 0.000 0.952 68 K CB -0.083 32.384 32.500 -0.055 0.000 0.729 68 K HN 0.030 nan 8.250 nan 0.000 0.446 69 V N 1.377 121.272 119.914 -0.031 0.000 2.469 69 V HA -0.199 3.921 4.120 0.001 0.000 0.251 69 V C 1.621 177.718 176.094 0.006 0.000 1.064 69 V CA 1.419 63.714 62.300 -0.009 0.000 1.066 69 V CB -0.261 31.561 31.823 -0.001 0.000 0.667 69 V HN 0.220 nan 8.190 nan 0.000 0.461 70 L N 0.208 121.429 121.223 -0.004 0.000 2.599 70 L HA 0.312 4.653 4.340 0.001 0.000 0.230 70 L C 1.729 178.585 176.870 -0.024 0.000 1.141 70 L CA 1.408 56.250 54.840 0.003 0.000 0.877 70 L CB -0.405 41.639 42.059 -0.025 0.000 1.009 70 L HN 0.441 nan 8.230 nan 0.000 0.447 71 G N -1.900 106.880 108.800 -0.033 0.000 2.218 71 G HA2 -0.173 3.788 3.960 0.001 0.000 0.216 71 G HA3 -0.173 3.788 3.960 0.001 0.000 0.216 71 G C 0.556 175.413 174.900 -0.072 0.000 0.994 71 G CA -0.111 44.966 45.100 -0.038 0.000 0.637 71 G HN 0.591 nan 8.290 nan 0.000 0.505 72 A N 0.284 123.043 122.820 -0.102 0.000 2.407 72 A HA 0.631 4.952 4.320 0.001 0.000 0.248 72 A C 0.312 177.876 177.584 -0.033 0.000 1.082 72 A CA 0.266 52.230 52.037 -0.121 0.000 0.785 72 A CB 0.340 19.257 19.000 -0.140 0.000 1.020 72 A HN 0.422 nan 8.150 nan 0.000 0.489 73 E N -0.198 120.005 120.200 0.005 0.000 2.216 73 E HA 0.479 4.830 4.350 0.001 0.000 0.279 73 E C -0.564 176.207 176.600 0.285 0.000 0.997 73 E CA -0.553 55.933 56.400 0.145 0.000 0.817 73 E CB 1.788 31.607 29.700 0.198 0.000 1.096 73 E HN 0.635 nan 8.360 nan 0.000 0.393 74 V N 0.368 120.447 119.914 0.275 0.000 3.040 74 V HA 0.704 4.825 4.120 0.001 0.000 0.312 74 V C -1.003 175.139 176.094 0.081 0.000 1.115 74 V CA -0.986 61.480 62.300 0.276 0.000 0.998 74 V CB 2.156 34.149 31.823 0.283 0.000 1.042 74 V HN 0.628 nan 8.190 nan 0.000 0.433 75 R N 2.578 123.051 120.500 -0.045 0.000 2.575 75 R HA 0.540 4.881 4.340 0.001 0.000 0.293 75 R C -1.715 174.571 176.300 -0.023 0.000 0.983 75 R CA -0.430 55.574 56.100 -0.160 0.000 0.887 75 R CB 2.324 32.316 30.300 -0.513 0.000 1.184 75 R HN 0.872 nan 8.270 nan 0.000 0.445 76 W N 1.586 122.797 121.300 -0.148 0.000 2.844 76 W HA 0.727 5.388 4.660 0.001 0.000 0.340 76 W C -1.367 175.115 176.519 -0.063 0.000 1.093 76 W CA -0.426 56.838 57.345 -0.135 0.000 1.212 76 W CB 2.353 31.717 29.460 -0.160 0.000 1.422 76 W HN 0.671 nan 8.180 nan 0.000 0.515 77 A N 2.154 124.899 122.820 -0.124 0.000 2.556 77 A HA 0.565 4.886 4.320 0.001 0.000 0.294 77 A C -0.971 176.608 177.584 -0.008 0.000 1.091 77 A CA -0.454 51.571 52.037 -0.020 0.000 0.704 77 A CB 1.836 20.758 19.000 -0.130 0.000 1.300 77 A HN 0.397 nan 8.150 nan 0.000 0.406 78 S N -0.985 114.769 115.700 0.090 0.000 2.632 78 S HA 0.328 4.799 4.470 0.001 0.000 0.267 78 S C 0.895 175.555 174.600 0.100 0.000 1.276 78 S CA 0.077 58.350 58.200 0.121 0.000 0.998 78 S CB 0.437 63.737 63.200 0.166 0.000 0.953 78 S HN 1.725 nan 8.310 nan 0.000 0.547 79 C N 2.596 121.898 119.300 0.004 0.000 2.778 79 C HA 0.572 5.033 4.460 0.001 0.000 0.294 79 C C 0.184 175.158 174.990 -0.025 0.000 1.331 79 C CA -0.936 58.104 59.018 0.036 0.000 1.741 79 C CB -2.023 25.637 27.740 -0.132 0.000 2.106 79 C HN 0.714 nan 8.230 nan 0.000 0.603 80 N N 0.876 119.561 118.700 -0.025 0.000 2.446 80 N HA 0.264 5.005 4.740 0.001 0.000 0.272 80 N C 0.489 175.876 175.510 -0.206 0.000 1.127 80 N CA -0.353 52.575 53.050 -0.204 0.000 0.896 80 N CB 1.546 40.041 38.487 0.013 0.000 1.658 80 N HN 0.372 nan 8.380 nan 0.000 0.483 81 I N -0.892 119.394 120.570 -0.473 0.000 2.756 81 I HA 0.039 4.210 4.170 0.001 0.000 0.262 81 I C 0.198 176.158 176.117 -0.262 0.000 1.225 81 I CA 1.092 62.136 61.300 -0.426 0.000 1.472 81 I CB -0.238 37.354 38.000 -0.680 0.000 1.094 81 I HN 0.192 nan 8.210 nan 0.000 0.454 82 F N 1.213 121.161 119.950 -0.003 0.000 2.682 82 F HA 0.221 4.749 4.527 0.001 0.000 0.308 82 F C 2.332 178.146 175.800 0.023 0.000 1.093 82 F CA -0.170 57.839 58.000 0.015 0.000 1.244 82 F CB -0.281 38.722 39.000 0.004 0.000 1.052 82 F HN 0.145 nan 8.300 nan 0.000 0.573 83 S N -2.202 113.609 115.700 0.184 0.000 2.517 83 S HA 0.067 4.538 4.470 0.001 0.000 0.214 83 S C 0.952 175.623 174.600 0.119 0.000 0.991 83 S CA -0.031 58.248 58.200 0.132 0.000 0.906 83 S CB -0.720 62.584 63.200 0.173 0.000 0.789 83 S HN 0.052 nan 8.310 nan 0.000 0.513 84 T N 3.513 118.141 114.554 0.125 0.000 2.928 84 T HA 0.114 4.464 4.350 0.001 0.000 0.305 84 T C -0.229 174.489 174.700 0.030 0.000 1.035 84 T CA 0.344 62.488 62.100 0.073 0.000 1.145 84 T CB 0.473 69.383 68.868 0.069 0.000 0.963 84 T HN 0.417 nan 8.240 nan 0.000 0.545 85 Q N 2.651 122.420 119.800 -0.052 0.000 2.398 85 Q HA 0.146 4.487 4.340 0.001 0.000 0.251 85 Q C 0.357 176.250 176.000 -0.178 0.000 0.999 85 Q CA -0.722 55.008 55.803 -0.120 0.000 0.874 85 Q CB 1.132 29.689 28.738 -0.302 0.000 1.215 85 Q HN 0.589 nan 8.270 nan 0.000 0.470 86 D N 1.539 121.917 120.400 -0.036 0.000 2.149 86 D HA -0.213 4.428 4.640 0.001 0.000 0.198 86 D C 1.696 177.936 176.300 -0.100 0.000 0.990 86 D CA 1.504 55.483 54.000 -0.035 0.000 0.839 86 D CB 0.103 40.928 40.800 0.042 0.000 0.948 86 D HN 0.669 nan 8.370 nan 0.000 0.460 87 H N 0.326 119.188 119.070 -0.346 0.000 2.423 87 H HA 0.171 4.728 4.556 0.001 0.000 0.297 87 H C 1.874 176.987 175.328 -0.359 0.000 1.075 87 H CA 1.239 57.011 56.048 -0.460 0.000 1.342 87 H CB -0.555 28.552 29.762 -1.091 0.000 1.395 87 H HN 0.082 nan 8.280 nan 0.000 0.530 88 A N 2.017 124.408 122.820 -0.716 0.000 1.873 88 A HA 0.093 4.413 4.320 0.001 0.000 0.215 88 A C 2.845 180.253 177.584 -0.292 0.000 1.186 88 A CA 1.897 53.651 52.037 -0.471 0.000 0.616 88 A CB -1.121 17.608 19.000 -0.452 0.000 0.823 88 A HN 0.565 nan 8.150 nan 0.000 0.442 89 A N 0.097 122.770 122.820 -0.244 0.000 1.892 89 A HA 0.018 4.339 4.320 0.001 0.000 0.218 89 A C 2.530 180.008 177.584 -0.176 0.000 1.188 89 A CA 2.626 54.551 52.037 -0.188 0.000 0.631 89 A CB -1.172 17.742 19.000 -0.143 0.000 0.822 89 A HN 1.139 nan 8.150 nan 0.000 0.447 90 A N -0.316 122.415 122.820 -0.147 0.000 1.877 90 A HA 0.126 4.446 4.320 0.001 0.000 0.216 90 A C 2.556 180.073 177.584 -0.111 0.000 1.186 90 A CA 2.386 54.359 52.037 -0.107 0.000 0.620 90 A CB -1.164 17.802 19.000 -0.055 0.000 0.822 90 A HN 1.203 nan 8.150 nan 0.000 0.443 91 A N -0.223 122.522 122.820 -0.125 0.000 1.908 91 A HA -0.094 4.227 4.320 0.001 0.000 0.218 91 A C 2.027 179.534 177.584 -0.128 0.000 1.181 91 A CA 1.723 53.694 52.037 -0.110 0.000 0.627 91 A CB -0.488 18.440 19.000 -0.121 0.000 0.818 91 A HN 0.421 nan 8.150 nan 0.000 0.445 92 I N -0.176 120.294 120.570 -0.167 0.000 2.252 92 I HA -0.197 3.974 4.170 0.001 0.000 0.245 92 I C 2.953 178.971 176.117 -0.167 0.000 1.102 92 I CA 1.356 62.545 61.300 -0.184 0.000 1.385 92 I CB -1.615 36.242 38.000 -0.240 0.000 1.064 92 I HN 0.363 nan 8.210 nan 0.000 0.414 93 A N 0.930 123.647 122.820 -0.172 0.000 1.940 93 A HA -0.145 4.176 4.320 0.001 0.000 0.219 93 A C 2.504 180.012 177.584 -0.126 0.000 1.176 93 A CA 1.936 53.869 52.037 -0.172 0.000 0.631 93 A CB -0.740 18.151 19.000 -0.180 0.000 0.814 93 A HN 0.417 nan 8.150 nan 0.000 0.446 94 A N -0.325 122.434 122.820 -0.102 0.000 2.067 94 A HA -0.046 4.275 4.320 0.001 0.000 0.219 94 A C 2.273 179.816 177.584 -0.068 0.000 1.158 94 A CA 2.159 54.152 52.037 -0.073 0.000 0.661 94 A CB -1.186 17.781 19.000 -0.055 0.000 0.801 94 A HN 0.801 nan 8.150 nan 0.000 0.452 95 T N -4.604 109.902 114.554 -0.081 0.000 3.085 95 T HA 0.344 4.695 4.350 0.001 0.000 0.263 95 T C 1.497 176.158 174.700 -0.064 0.000 1.127 95 T CA 1.252 63.310 62.100 -0.070 0.000 1.103 95 T CB -0.031 68.788 68.868 -0.081 0.000 0.921 95 T HN 1.622 nan 8.240 nan 0.000 0.510 96 G N 0.402 109.156 108.800 -0.077 0.000 2.195 96 G HA2 -0.215 3.745 3.960 0.001 0.000 0.224 96 G HA3 -0.215 3.745 3.960 0.001 0.000 0.224 96 G C 0.228 175.079 174.900 -0.082 0.000 0.990 96 G CA -0.004 45.054 45.100 -0.069 0.000 0.639 96 G HN 0.676 nan 8.290 nan 0.000 0.514 97 T N 3.779 118.274 114.554 -0.099 0.000 2.799 97 T HA 0.453 4.804 4.350 0.001 0.000 0.296 97 T C -2.195 172.400 174.700 -0.174 0.000 0.947 97 T CA -0.163 61.871 62.100 -0.109 0.000 1.141 97 T CB 1.330 70.128 68.868 -0.116 0.000 0.891 97 T HN 0.090 nan 8.240 nan 0.000 0.533 98 P HA 0.258 nan 4.420 nan 0.000 0.270 98 P C -0.872 176.156 177.300 -0.454 0.000 1.242 98 P CA -0.168 62.723 63.100 -0.349 0.000 0.768 98 P CB 0.528 32.096 31.700 -0.221 0.000 0.820 99 V N 5.454 124.934 119.914 -0.723 0.000 2.789 99 V HA 0.662 4.782 4.120 0.001 0.000 0.311 99 V C -1.714 173.801 176.094 -0.964 0.000 1.073 99 V CA -0.816 61.140 62.300 -0.573 0.000 0.921 99 V CB 1.381 33.029 31.823 -0.292 0.000 1.009 99 V HN 0.232 nan 8.190 nan 0.000 0.426 100 F N 5.566 125.368 119.950 -0.246 0.000 2.676 100 F HA 0.875 5.403 4.527 0.001 0.000 0.371 100 F C 0.192 175.684 175.800 -0.515 0.000 1.141 100 F CA -0.005 57.681 58.000 -0.524 0.000 1.133 100 F CB 1.789 40.449 39.000 -0.567 0.000 1.376 100 F HN 0.792 nan 8.300 nan 0.000 0.491 101 A N 1.988 124.628 122.820 -0.301 0.000 2.500 101 A HA 0.772 5.093 4.320 0.001 0.000 0.291 101 A C -1.908 175.648 177.584 -0.047 0.000 1.048 101 A CA -0.635 51.350 52.037 -0.087 0.000 0.791 101 A CB 0.958 19.957 19.000 -0.002 0.000 1.309 101 A HN 0.340 nan 8.150 nan 0.000 0.397 102 V N 2.347 122.296 119.914 0.059 0.000 2.686 102 V HA 0.424 4.545 4.120 0.001 0.000 0.306 102 V C 0.140 176.312 176.094 0.129 0.000 1.065 102 V CA -0.851 61.499 62.300 0.084 0.000 0.894 102 V CB 2.058 33.955 31.823 0.122 0.000 1.004 102 V HN 0.928 nan 8.190 nan 0.000 0.424 103 K N 2.741 123.213 120.400 0.120 0.000 2.412 103 K HA 0.438 4.759 4.320 0.001 0.000 0.284 103 K C 0.980 177.708 176.600 0.214 0.000 1.046 103 K CA 1.174 57.562 56.287 0.168 0.000 0.999 103 K CB 0.253 32.836 32.500 0.137 0.000 0.941 103 K HN 1.245 nan 8.250 nan 0.000 0.474 104 G N 3.084 112.087 108.800 0.338 0.000 2.142 104 G HA2 -0.262 3.698 3.960 0.001 0.000 0.225 104 G HA3 -0.262 3.698 3.960 0.001 0.000 0.225 104 G C -0.214 174.820 174.900 0.223 0.000 1.015 104 G CA 0.357 45.690 45.100 0.389 0.000 0.716 104 G HN 0.785 nan 8.290 nan 0.000 0.508 105 E N 0.591 120.879 120.200 0.145 0.000 2.422 105 E HA 0.434 4.785 4.350 0.001 0.000 0.260 105 E C 0.843 177.451 176.600 0.013 0.000 1.108 105 E CA 0.123 56.590 56.400 0.111 0.000 0.943 105 E CB 0.373 30.192 29.700 0.198 0.000 0.961 105 E HN 0.556 nan 8.360 nan 0.000 0.443 106 T N -0.331 114.226 114.554 0.005 0.000 2.816 106 T HA 0.163 4.514 4.350 0.001 0.000 0.282 106 T C 1.428 176.095 174.700 -0.056 0.000 0.993 106 T CA -0.741 61.341 62.100 -0.030 0.000 0.994 106 T CB 0.635 69.493 68.868 -0.015 0.000 1.025 106 T HN 0.541 nan 8.240 nan 0.000 0.529 107 L N 0.095 121.292 121.223 -0.043 0.000 2.012 107 L HA -0.082 4.259 4.340 0.001 0.000 0.210 107 L C 3.042 179.970 176.870 0.098 0.000 1.073 107 L CA 2.080 56.931 54.840 0.017 0.000 0.748 107 L CB -0.685 41.400 42.059 0.044 0.000 0.891 107 L HN 0.926 nan 8.230 nan 0.000 0.431 108 E N 0.587 120.812 120.200 0.042 0.000 2.058 108 E HA -0.274 4.076 4.350 0.001 0.000 0.194 108 E C 1.974 178.516 176.600 -0.098 0.000 0.997 108 E CA 1.699 58.111 56.400 0.020 0.000 0.801 108 E CB 0.035 29.729 29.700 -0.011 0.000 0.746 108 E HN 0.471 nan 8.360 nan 0.000 0.450 109 E N -0.576 119.506 120.200 -0.197 0.000 2.051 109 E HA -0.230 4.120 4.350 0.001 0.000 0.192 109 E C 1.901 178.018 176.600 -0.805 0.000 0.991 109 E CA 1.246 57.319 56.400 -0.546 0.000 0.799 109 E CB -0.342 29.135 29.700 -0.372 0.000 0.748 109 E HN 0.365 nan 8.360 nan 0.000 0.449 110 Y N -0.028 119.980 120.300 -0.486 0.000 2.069 110 Y HA -0.294 4.257 4.550 0.001 0.000 0.278 110 Y C 1.621 177.229 175.900 -0.486 0.000 1.175 110 Y CA 1.863 59.696 58.100 -0.444 0.000 1.134 110 Y CB -0.527 37.647 38.460 -0.478 0.000 0.965 110 Y HN 0.117 nan 8.280 nan 0.000 0.498 111 W N -0.553 120.575 121.300 -0.287 0.000 2.584 111 W HA -0.072 4.588 4.660 0.001 0.000 0.264 111 W C 2.444 178.725 176.519 -0.396 0.000 1.264 111 W CA 1.292 58.413 57.345 -0.373 0.000 1.306 111 W CB -0.382 28.970 29.460 -0.181 0.000 1.110 111 W HN -0.093 nan 8.180 nan 0.000 0.606 112 T N -0.267 114.163 114.554 -0.208 0.000 2.746 112 T HA -0.234 4.117 4.350 0.001 0.000 0.267 112 T C 1.302 175.861 174.700 -0.235 0.000 1.039 112 T CA 1.436 63.394 62.100 -0.236 0.000 1.142 112 T CB -0.511 68.170 68.868 -0.311 0.000 0.866 112 T HN 0.023 nan 8.240 nan 0.000 0.444 113 Y N 1.804 121.935 120.300 -0.283 0.000 2.263 113 Y HA -0.027 4.523 4.550 0.001 0.000 0.292 113 Y C 2.950 178.578 175.900 -0.454 0.000 1.130 113 Y CA 0.153 58.029 58.100 -0.373 0.000 1.179 113 Y CB -1.693 36.651 38.460 -0.194 0.000 0.998 113 Y HN 0.170 nan 8.280 nan 0.000 0.532 114 T N 0.020 114.340 114.554 -0.391 0.000 2.720 114 T HA -0.228 4.123 4.350 0.001 0.000 0.268 114 T C 1.759 176.326 174.700 -0.223 0.000 1.037 114 T CA 1.690 63.541 62.100 -0.415 0.000 1.144 114 T CB -0.413 68.100 68.868 -0.592 0.000 0.864 114 T HN 0.484 nan 8.240 nan 0.000 0.444 115 D N 0.409 120.661 120.400 -0.247 0.000 2.117 115 D HA -0.143 4.498 4.640 0.001 0.000 0.197 115 D C 2.052 178.311 176.300 -0.068 0.000 0.987 115 D CA 0.887 54.878 54.000 -0.014 0.000 0.829 115 D CB -0.011 40.768 40.800 -0.036 0.000 0.961 115 D HN 0.222 nan 8.370 nan 0.000 0.460 116 Q N 0.689 120.298 119.800 -0.318 0.000 2.234 116 Q HA -0.144 4.197 4.340 0.001 0.000 0.206 116 Q C 2.461 178.162 176.000 -0.499 0.000 0.980 116 Q CA 0.782 56.243 55.803 -0.570 0.000 0.869 116 Q CB -0.356 27.606 28.738 -1.294 0.000 0.912 116 Q HN 0.687 nan 8.270 nan 0.000 0.436 117 I N -4.001 116.305 120.570 -0.439 0.000 3.001 117 I HA -0.099 4.072 4.170 0.001 0.000 0.268 117 I C 0.907 176.671 176.117 -0.589 0.000 1.267 117 I CA 0.941 61.937 61.300 -0.506 0.000 1.472 117 I CB -0.402 37.246 38.000 -0.587 0.000 1.089 117 I HN -0.129 nan 8.210 nan 0.000 0.468 118 F N 0.977 120.875 119.950 -0.086 0.000 2.695 118 F HA 0.264 4.792 4.527 0.001 0.000 0.303 118 F C 0.849 176.725 175.800 0.126 0.000 1.091 118 F CA -0.179 57.910 58.000 0.149 0.000 1.300 118 F CB 0.026 39.276 39.000 0.417 0.000 1.071 118 F HN 0.060 nan 8.300 nan 0.000 0.578 119 Q N 0.731 120.526 119.800 -0.008 0.000 2.571 119 Q HA 0.094 4.435 4.340 0.001 0.000 0.222 119 Q C -1.193 174.766 176.000 -0.070 0.000 1.167 119 Q CA -0.179 55.623 55.803 -0.001 0.000 0.966 119 Q CB -0.270 28.405 28.738 -0.103 0.000 1.274 119 Q HN 0.246 nan 8.270 nan 0.000 0.552 120 W N 2.870 124.226 121.300 0.093 0.000 2.251 120 W HA 0.209 4.870 4.660 0.001 0.000 0.329 120 W C -1.060 175.493 176.519 0.057 0.000 1.234 120 W CA -1.711 55.679 57.345 0.074 0.000 1.228 120 W CB -0.032 29.473 29.460 0.075 0.000 1.135 120 W HN 0.449 nan 8.180 nan 0.000 0.576 121 P HA -0.234 nan 4.420 nan 0.000 0.216 121 P C 1.026 178.418 177.300 0.153 0.000 1.150 121 P CA 1.927 65.123 63.100 0.159 0.000 0.843 121 P CB 0.119 31.899 31.700 0.134 0.000 0.787 122 D N -1.912 118.597 120.400 0.180 0.000 2.363 122 D HA 0.039 4.680 4.640 0.001 0.000 0.226 122 D C 1.469 177.837 176.300 0.113 0.000 1.020 122 D CA 0.864 54.935 54.000 0.119 0.000 0.892 122 D CB -1.009 39.843 40.800 0.087 0.000 0.900 122 D HN 0.260 nan 8.370 nan 0.000 0.531 123 G N -0.538 108.356 108.800 0.158 0.000 2.205 123 G HA2 -0.282 3.679 3.960 0.001 0.000 0.261 123 G HA3 -0.282 3.679 3.960 0.001 0.000 0.261 123 G C 0.137 175.122 174.900 0.143 0.000 0.980 123 G CA 0.232 45.417 45.100 0.142 0.000 0.632 123 G HN 0.401 nan 8.290 nan 0.000 0.533 124 E N 1.427 121.696 120.200 0.115 0.000 2.349 124 E HA 0.447 4.798 4.350 0.001 0.000 0.262 124 E C -1.969 174.670 176.600 0.065 0.000 1.088 124 E CA -1.522 54.907 56.400 0.049 0.000 0.899 124 E CB 1.197 30.877 29.700 -0.034 0.000 1.044 124 E HN 0.295 nan 8.360 nan 0.000 0.420 125 P HA 0.145 nan 4.420 nan 0.000 0.279 125 P C -0.406 176.845 177.300 -0.081 0.000 1.276 125 P CA -0.459 62.691 63.100 0.083 0.000 0.801 125 P CB 0.647 32.351 31.700 0.006 0.000 1.127 126 S N 0.650 116.451 115.700 0.168 0.000 2.614 126 S HA 0.133 4.604 4.470 0.001 0.000 0.265 126 S C 1.070 175.673 174.600 0.006 0.000 1.303 126 S CA -0.263 58.008 58.200 0.118 0.000 1.000 126 S CB -0.151 63.377 63.200 0.546 0.000 0.935 126 S HN 0.645 nan 8.310 nan 0.000 0.551 127 N N -0.766 117.914 118.700 -0.033 0.000 2.159 127 N HA 0.176 4.917 4.740 0.001 0.000 0.217 127 N C -0.577 174.934 175.510 0.001 0.000 1.223 127 N CA 0.095 53.138 53.050 -0.011 0.000 0.896 127 N CB 0.260 38.761 38.487 0.023 0.000 1.064 127 N HN 0.295 nan 8.380 nan 0.000 0.518 128 M N 0.587 120.187 119.600 -0.000 0.000 2.531 128 M HA 0.479 4.960 4.480 0.001 0.000 0.286 128 M C -1.389 174.892 176.300 -0.030 0.000 1.232 128 M CA -0.480 54.797 55.300 -0.039 0.000 0.877 128 M CB 2.506 35.081 32.600 -0.042 0.000 1.726 128 M HN -0.112 nan 8.290 nan 0.000 0.463 129 I N 2.191 122.715 120.570 -0.076 0.000 2.498 129 I HA 0.499 4.670 4.170 0.001 0.000 0.290 129 I C -1.137 174.918 176.117 -0.104 0.000 1.032 129 I CA -0.748 60.511 61.300 -0.069 0.000 1.073 129 I CB 2.696 40.695 38.000 -0.001 0.000 1.251 129 I HN 0.521 nan 8.210 nan 0.000 0.426 130 L N 5.994 127.109 121.223 -0.179 0.000 2.316 130 L HA 0.544 4.885 4.340 0.001 0.000 0.280 130 L C -1.422 175.321 176.870 -0.213 0.000 1.006 130 L CA -0.199 54.543 54.840 -0.164 0.000 0.836 130 L CB 1.031 43.005 42.059 -0.142 0.000 1.221 130 L HN 0.512 nan 8.230 nan 0.000 0.418 131 D N 2.790 123.125 120.400 -0.108 0.000 2.457 131 D HA 0.365 5.006 4.640 0.001 0.000 0.240 131 D C -1.566 174.696 176.300 -0.063 0.000 1.041 131 D CA -0.124 53.822 54.000 -0.090 0.000 0.861 131 D CB 2.400 43.190 40.800 -0.017 0.000 1.394 131 D HN 0.411 nan 8.370 nan 0.000 0.473 132 D N 1.110 121.463 120.400 -0.079 0.000 2.358 132 D HA 0.453 5.094 4.640 0.001 0.000 0.253 132 D C 0.688 176.885 176.300 -0.172 0.000 1.288 132 D CA -0.131 53.815 54.000 -0.091 0.000 0.950 132 D CB 0.468 41.231 40.800 -0.062 0.000 1.197 132 D HN 0.603 nan 8.370 nan 0.000 0.550 133 G N 2.073 110.684 108.800 -0.315 0.000 2.218 133 G HA2 -0.104 3.857 3.960 0.001 0.000 0.216 133 G HA3 -0.104 3.857 3.960 0.001 0.000 0.216 133 G C 1.049 175.896 174.900 -0.088 0.000 0.994 133 G CA 0.407 45.161 45.100 -0.576 0.000 0.637 133 G HN 1.516 nan 8.290 nan 0.000 0.505 134 G N -0.328 108.487 108.800 0.025 0.000 2.175 134 G HA2 -0.251 3.710 3.960 0.001 0.000 0.244 134 G HA3 -0.251 3.710 3.960 0.001 0.000 0.244 134 G C 0.716 175.766 174.900 0.249 0.000 0.982 134 G CA 1.034 46.214 45.100 0.133 0.000 0.641 134 G HN 0.644 nan 8.290 nan 0.000 0.527 135 D N 0.750 121.328 120.400 0.297 0.000 2.084 135 D HA 0.110 4.751 4.640 0.001 0.000 0.194 135 D C 2.736 179.299 176.300 0.440 0.000 0.990 135 D CA 1.996 56.253 54.000 0.428 0.000 0.826 135 D CB -0.574 40.431 40.800 0.341 0.000 0.971 135 D HN 0.706 nan 8.370 nan 0.000 0.453 136 A N -0.097 122.899 122.820 0.293 0.000 1.933 136 A HA -0.164 4.157 4.320 0.001 0.000 0.218 136 A C 2.331 180.202 177.584 0.477 0.000 1.175 136 A CA 2.096 54.376 52.037 0.405 0.000 0.628 136 A CB -0.856 18.273 19.000 0.215 0.000 0.814 136 A HN 0.233 nan 8.150 nan 0.000 0.444 137 T N -0.268 114.489 114.554 0.339 0.000 2.777 137 T HA -0.148 4.203 4.350 0.001 0.000 0.266 137 T C 1.955 176.827 174.700 0.287 0.000 1.040 137 T CA 1.639 63.928 62.100 0.315 0.000 1.141 137 T CB -0.284 68.742 68.868 0.264 0.000 0.868 137 T HN 0.595 nan 8.240 nan 0.000 0.444 138 M N 0.067 119.841 119.600 0.290 0.000 2.132 138 M HA -0.122 4.359 4.480 0.001 0.000 0.263 138 M C 2.200 178.638 176.300 0.230 0.000 1.065 138 M CA 1.595 57.034 55.300 0.233 0.000 1.122 138 M CB -0.361 32.391 32.600 0.252 0.000 1.365 138 M HN 0.269 nan 8.290 nan 0.000 0.411 139 Y N 1.644 122.079 120.300 0.225 0.000 2.114 139 Y HA -0.292 4.259 4.550 0.001 0.000 0.282 139 Y C 1.981 177.967 175.900 0.145 0.000 1.165 139 Y CA 2.097 60.315 58.100 0.196 0.000 1.148 139 Y CB -0.388 38.327 38.460 0.424 0.000 0.972 139 Y HN 0.252 nan 8.280 nan 0.000 0.504 140 I N -0.161 120.478 120.570 0.116 0.000 2.252 140 I HA -0.271 3.900 4.170 0.001 0.000 0.245 140 I C 2.467 178.557 176.117 -0.044 0.000 1.102 140 I CA 1.276 62.575 61.300 -0.002 0.000 1.385 140 I CB -1.450 36.502 38.000 -0.080 0.000 1.064 140 I HN 0.334 nan 8.210 nan 0.000 0.414 141 L N 0.075 121.298 121.223 -0.001 0.000 2.072 141 L HA -0.141 4.199 4.340 0.001 0.000 0.205 141 L C 2.586 179.377 176.870 -0.132 0.000 1.079 141 L CA 1.229 56.044 54.840 -0.042 0.000 0.752 141 L CB -0.359 41.697 42.059 -0.006 0.000 0.906 141 L HN 0.111 nan 8.230 nan 0.000 0.436 142 I N -0.204 120.273 120.570 -0.155 0.000 2.315 142 I HA -0.180 3.991 4.170 0.001 0.000 0.248 142 I C 2.602 178.463 176.117 -0.427 0.000 1.117 142 I CA 1.297 62.465 61.300 -0.220 0.000 1.404 142 I CB -0.779 37.139 38.000 -0.136 0.000 1.071 142 I HN 0.277 nan 8.210 nan 0.000 0.419 143 G N 0.639 108.983 108.800 -0.761 0.000 2.440 143 G HA2 -0.247 3.713 3.960 0.001 0.000 0.218 143 G HA3 -0.247 3.713 3.960 0.001 0.000 0.218 143 G C 1.824 176.247 174.900 -0.795 0.000 1.154 143 G CA 0.834 45.016 45.100 -1.531 0.000 0.767 143 G HN 0.491 nan 8.290 nan 0.000 0.552 144 A N 0.434 123.040 122.820 -0.357 0.000 2.014 144 A HA 0.115 4.436 4.320 0.001 0.000 0.218 144 A C 2.436 179.942 177.584 -0.130 0.000 1.163 144 A CA 1.357 53.329 52.037 -0.109 0.000 0.652 144 A CB -0.246 18.724 19.000 -0.050 0.000 0.808 144 A HN 0.362 nan 8.150 nan 0.000 0.449 145 R N -0.460 119.936 120.500 -0.173 0.000 2.073 145 R HA 0.058 4.399 4.340 0.001 0.000 0.229 145 R C 2.483 178.691 176.300 -0.154 0.000 1.120 145 R CA 1.036 57.051 56.100 -0.142 0.000 0.967 145 R CB -0.416 29.803 30.300 -0.135 0.000 0.862 145 R HN 0.465 nan 8.270 nan 0.000 0.436 146 A N 1.301 123.991 122.820 -0.216 0.000 1.908 146 A HA -0.235 4.086 4.320 0.001 0.000 0.218 146 A C 1.943 179.446 177.584 -0.136 0.000 1.181 146 A CA 1.563 53.476 52.037 -0.207 0.000 0.627 146 A CB -0.419 18.409 19.000 -0.286 0.000 0.818 146 A HN 0.320 nan 8.150 nan 0.000 0.445 147 E N -0.661 119.472 120.200 -0.111 0.000 2.153 147 E HA -0.083 4.268 4.350 0.001 0.000 0.194 147 E C 1.834 178.412 176.600 -0.037 0.000 0.988 147 E CA 0.826 57.206 56.400 -0.032 0.000 0.811 147 E CB -0.181 29.543 29.700 0.040 0.000 0.746 147 E HN 0.604 nan 8.360 nan 0.000 0.466 148 A N -0.538 122.249 122.820 -0.055 0.000 2.259 148 A HA 0.265 4.586 4.320 0.001 0.000 0.208 148 A C 1.530 179.082 177.584 -0.054 0.000 1.201 148 A CA 0.848 52.856 52.037 -0.048 0.000 0.824 148 A CB -0.168 18.801 19.000 -0.051 0.000 0.838 148 A HN 0.363 nan 8.150 nan 0.000 0.485 149 G N -0.949 107.812 108.800 -0.066 0.000 2.176 149 G HA2 -0.227 3.734 3.960 0.001 0.000 0.232 149 G HA3 -0.227 3.734 3.960 0.001 0.000 0.232 149 G C 0.043 174.895 174.900 -0.079 0.000 0.986 149 G CA 0.228 45.289 45.100 -0.066 0.000 0.643 149 G HN 0.606 nan 8.290 nan 0.000 0.522 150 E N 0.731 120.876 120.200 -0.091 0.000 2.392 150 E HA 0.308 4.659 4.350 0.001 0.000 0.264 150 E C -0.381 176.144 176.600 -0.124 0.000 1.024 150 E CA -0.263 56.078 56.400 -0.098 0.000 0.903 150 E CB 0.383 30.023 29.700 -0.100 0.000 0.963 150 E HN 0.134 nan 8.360 nan 0.000 0.432 151 D N 3.829 124.160 120.400 -0.115 0.000 2.551 151 D HA 0.022 4.663 4.640 0.001 0.000 0.223 151 D C 0.234 176.429 176.300 -0.176 0.000 1.144 151 D CA -0.135 53.782 54.000 -0.139 0.000 1.025 151 D CB 0.154 40.891 40.800 -0.105 0.000 1.085 151 D HN 0.212 nan 8.370 nan 0.000 0.506 152 V N 0.848 120.615 119.914 -0.245 0.000 3.380 152 V HA 0.300 4.421 4.120 0.001 0.000 0.307 152 V C 0.836 176.577 176.094 -0.589 0.000 1.434 152 V CA -0.123 62.001 62.300 -0.293 0.000 1.075 152 V CB -0.425 31.260 31.823 -0.229 0.000 0.954 152 V HN 0.325 nan 8.190 nan 0.000 0.444 153 L N 0.592 121.394 121.223 -0.702 0.000 3.066 153 L HA 0.490 4.831 4.340 0.001 0.000 0.265 153 L C 0.534 176.891 176.870 -0.854 0.000 1.232 153 L CA 0.144 54.199 54.840 -1.309 0.000 1.031 153 L CB 0.531 42.111 42.059 -0.799 0.000 1.379 153 L HN 0.220 nan 8.230 nan 0.000 0.563 154 S N -0.865 114.568 115.700 -0.445 0.000 2.767 154 S HA 0.331 4.802 4.470 0.001 0.000 0.300 154 S C 0.174 174.809 174.600 0.059 0.000 1.123 154 S CA -0.654 57.470 58.200 -0.127 0.000 0.992 154 S CB 0.989 64.129 63.200 -0.100 0.000 1.138 154 S HN 0.319 nan 8.310 nan 0.000 0.550 155 N N 1.905 120.645 118.700 0.067 0.000 2.696 155 N HA -0.108 4.633 4.740 0.001 0.000 0.271 155 N C -2.710 172.893 175.510 0.154 0.000 0.997 155 N CA 0.354 53.454 53.050 0.084 0.000 0.801 155 N CB -1.138 37.375 38.487 0.044 0.000 0.913 155 N HN 0.299 nan 8.380 nan 0.000 0.557 156 P HA 0.024 nan 4.420 nan 0.000 0.271 156 P C 0.313 177.602 177.300 -0.019 0.000 1.220 156 P CA 0.029 63.178 63.100 0.081 0.000 0.768 156 P CB 0.909 32.599 31.700 -0.017 0.000 0.848 157 Q N 0.590 120.353 119.800 -0.061 0.000 2.384 157 Q HA 0.093 4.434 4.340 0.001 0.000 0.207 157 Q C 0.902 176.862 176.000 -0.065 0.000 0.904 157 Q CA 0.638 56.415 55.803 -0.044 0.000 0.933 157 Q CB 0.293 29.014 28.738 -0.028 0.000 1.077 157 Q HN 0.656 nan 8.270 nan 0.000 0.522 158 S N -1.891 113.743 115.700 -0.109 0.000 2.651 158 S HA 0.301 4.772 4.470 0.001 0.000 0.279 158 S C 0.669 175.200 174.600 -0.115 0.000 1.148 158 S CA -0.723 57.418 58.200 -0.098 0.000 0.837 158 S CB 2.069 65.209 63.200 -0.101 0.000 1.138 158 S HN 0.077 nan 8.310 nan 0.000 0.478 159 E N 0.582 120.733 120.200 -0.082 0.000 2.077 159 E HA -0.237 4.114 4.350 0.001 0.000 0.193 159 E C 1.595 178.145 176.600 -0.084 0.000 0.989 159 E CA 1.607 57.962 56.400 -0.074 0.000 0.800 159 E CB -0.217 29.452 29.700 -0.051 0.000 0.746 159 E HN 0.802 nan 8.360 nan 0.000 0.452 160 E N 0.532 120.689 120.200 -0.072 0.000 2.072 160 E HA -0.242 4.109 4.350 0.001 0.000 0.191 160 E C 2.030 178.549 176.600 -0.135 0.000 0.985 160 E CA 1.331 57.721 56.400 -0.017 0.000 0.801 160 E CB -0.044 29.672 29.700 0.026 0.000 0.750 160 E HN 0.303 nan 8.360 nan 0.000 0.452 161 E N 0.427 120.466 120.200 -0.268 0.000 2.118 161 E HA -0.271 4.080 4.350 0.001 0.000 0.195 161 E C 1.964 178.079 176.600 -0.809 0.000 0.992 161 E CA 1.428 57.482 56.400 -0.577 0.000 0.804 161 E CB -0.021 29.346 29.700 -0.554 0.000 0.741 161 E HN 0.354 nan 8.360 nan 0.000 0.458 162 E N -0.352 119.581 120.200 -0.445 0.000 2.077 162 E HA -0.173 4.177 4.350 0.001 0.000 0.193 162 E C 1.996 178.473 176.600 -0.204 0.000 0.989 162 E CA 1.423 57.654 56.400 -0.282 0.000 0.800 162 E CB 0.128 29.755 29.700 -0.123 0.000 0.746 162 E HN 0.169 nan 8.360 nan 0.000 0.452 163 V N 1.432 121.239 119.914 -0.178 0.000 2.407 163 V HA -0.235 3.886 4.120 0.001 0.000 0.248 163 V C 2.447 178.389 176.094 -0.252 0.000 1.055 163 V CA 1.512 63.748 62.300 -0.108 0.000 1.049 163 V CB -0.546 31.297 31.823 0.034 0.000 0.662 163 V HN 0.369 nan 8.190 nan 0.000 0.455 164 L N -0.525 120.363 121.223 -0.557 0.000 2.046 164 L HA -0.106 4.234 4.340 0.001 0.000 0.208 164 L C 2.248 178.973 176.870 -0.242 0.000 1.077 164 L CA 2.120 56.453 54.840 -0.845 0.000 0.747 164 L CB -0.731 40.682 42.059 -1.077 0.000 0.896 164 L HN 0.190 nan 8.230 nan 0.000 0.432 165 F N 0.553 120.349 119.950 -0.257 0.000 2.134 165 F HA -0.060 4.468 4.527 0.001 0.000 0.299 165 F C 2.667 178.401 175.800 -0.110 0.000 1.097 165 F CA 0.785 58.684 58.000 -0.169 0.000 1.264 165 F CB -1.751 37.170 39.000 -0.132 0.000 1.001 165 F HN 0.255 nan 8.300 nan 0.000 0.479 166 A N -0.560 122.319 122.820 0.097 0.000 1.969 166 A HA -0.223 4.098 4.320 0.001 0.000 0.218 166 A C 2.140 179.759 177.584 0.057 0.000 1.169 166 A CA 1.654 53.724 52.037 0.056 0.000 0.635 166 A CB -0.745 18.272 19.000 0.029 0.000 0.810 166 A HN 0.366 nan 8.150 nan 0.000 0.445 167 Q N 0.287 120.118 119.800 0.052 0.000 2.079 167 Q HA -0.047 4.294 4.340 0.001 0.000 0.200 167 Q C 1.693 177.834 176.000 0.235 0.000 0.974 167 Q CA 1.781 57.656 55.803 0.119 0.000 0.840 167 Q CB -0.486 28.317 28.738 0.108 0.000 0.898 167 Q HN 0.667 nan 8.270 nan 0.000 0.430 168 I N 0.172 120.872 120.570 0.218 0.000 2.226 168 I HA -0.299 3.872 4.170 0.001 0.000 0.245 168 I C 2.169 178.373 176.117 0.145 0.000 1.100 168 I CA 1.441 62.846 61.300 0.175 0.000 1.374 168 I CB -0.271 37.655 38.000 -0.123 0.000 1.057 168 I HN 0.190 nan 8.210 nan 0.000 0.413 169 K N 0.712 121.155 120.400 0.070 0.000 2.097 169 K HA -0.222 4.099 4.320 0.001 0.000 0.206 169 K C 2.182 178.824 176.600 0.070 0.000 1.049 169 K CA 1.251 57.566 56.287 0.047 0.000 0.933 169 K CB -0.145 32.365 32.500 0.017 0.000 0.717 169 K HN 0.199 nan 8.250 nan 0.000 0.442 170 K N 0.999 121.445 120.400 0.077 0.000 2.057 170 K HA -0.204 4.117 4.320 0.001 0.000 0.207 170 K C 2.271 178.903 176.600 0.054 0.000 1.049 170 K CA 1.315 57.635 56.287 0.055 0.000 0.931 170 K CB 0.046 32.575 32.500 0.049 0.000 0.714 170 K HN -0.120 nan 8.250 nan 0.000 0.440 171 R N 0.955 121.517 120.500 0.102 0.000 2.075 171 R HA 0.018 4.359 4.340 0.001 0.000 0.232 171 R C 2.059 178.384 176.300 0.043 0.000 1.126 171 R CA 1.703 57.817 56.100 0.025 0.000 0.963 171 R CB -0.472 29.845 30.300 0.028 0.000 0.858 171 R HN 0.238 nan 8.270 nan 0.000 0.435 172 M N -0.205 119.505 119.600 0.184 0.000 2.149 172 M HA -0.102 4.379 4.480 0.001 0.000 0.261 172 M C 2.204 178.547 176.300 0.073 0.000 1.064 172 M CA 1.991 57.391 55.300 0.166 0.000 1.102 172 M CB -0.321 32.380 32.600 0.169 0.000 1.369 172 M HN 0.339 nan 8.290 nan 0.000 0.408 173 A N 0.148 122.997 122.820 0.049 0.000 1.898 173 A HA 0.009 4.329 4.320 0.001 0.000 0.216 173 A C 2.338 179.928 177.584 0.010 0.000 1.181 173 A CA 1.763 53.815 52.037 0.025 0.000 0.620 173 A CB -0.827 18.184 19.000 0.019 0.000 0.819 173 A HN 0.481 nan 8.150 nan 0.000 0.442 174 A N -0.533 122.284 122.820 -0.005 0.000 1.855 174 A HA 0.097 4.418 4.320 0.001 0.000 0.215 174 A C 1.525 179.095 177.584 -0.023 0.000 1.191 174 A CA 1.898 53.921 52.037 -0.023 0.000 0.613 174 A CB -0.760 18.210 19.000 -0.049 0.000 0.829 174 A HN 0.846 nan 8.150 nan 0.000 0.442 175 T N -1.387 113.147 114.554 -0.034 0.000 3.317 175 T HA 0.490 4.840 4.350 0.001 0.000 0.361 175 T C -3.045 171.676 174.700 0.035 0.000 1.499 175 T CA -1.861 60.233 62.100 -0.011 0.000 1.529 175 T CB 1.093 69.936 68.868 -0.042 0.000 0.997 175 T HN 0.162 nan 8.240 nan 0.000 0.624 176 P HA 0.266 nan 4.420 nan 0.000 0.264 176 P C 1.179 178.521 177.300 0.070 0.000 1.183 176 P CA 0.992 64.128 63.100 0.061 0.000 0.763 176 P CB 0.457 32.181 31.700 0.040 0.000 0.807 177 G N 2.578 111.431 108.800 0.088 0.000 2.175 177 G HA2 -0.367 3.594 3.960 0.001 0.000 0.244 177 G HA3 -0.367 3.594 3.960 0.001 0.000 0.244 177 G C 0.521 175.449 174.900 0.047 0.000 0.982 177 G CA 0.233 45.370 45.100 0.062 0.000 0.641 177 G HN 0.519 nan 8.290 nan 0.000 0.527 178 F N 1.099 120.986 119.950 -0.105 0.000 2.095 178 F HA 0.124 4.652 4.527 0.001 0.000 0.298 178 F C 2.236 177.881 175.800 -0.258 0.000 1.104 178 F CA 2.393 60.261 58.000 -0.220 0.000 1.232 178 F CB -0.333 38.442 39.000 -0.375 0.000 0.987 178 F HN 0.124 nan 8.300 nan 0.000 0.475 179 F N 1.017 120.808 119.950 -0.265 0.000 2.102 179 F HA -0.166 4.363 4.527 0.002 0.000 0.298 179 F C 2.611 178.195 175.800 -0.361 0.000 1.105 179 F CA 1.989 59.728 58.000 -0.436 0.000 1.239 179 F CB -1.446 37.435 39.000 -0.199 0.000 0.991 179 F HN -0.089 nan 8.300 nan 0.000 0.474 180 T N -0.299 114.235 114.554 -0.033 0.000 2.684 180 T HA -0.273 4.078 4.350 0.001 0.000 0.267 180 T C 1.948 176.587 174.700 -0.101 0.000 1.036 180 T CA 1.785 63.855 62.100 -0.049 0.000 1.148 180 T CB -0.348 68.509 68.868 -0.018 0.000 0.863 180 T HN 0.144 nan 8.240 nan 0.000 0.436 181 K N 0.516 120.829 120.400 -0.145 0.000 2.097 181 K HA -0.125 4.196 4.320 0.001 0.000 0.205 181 K C 2.521 179.002 176.600 -0.198 0.000 1.050 181 K CA 1.100 57.303 56.287 -0.140 0.000 0.938 181 K CB -0.073 32.362 32.500 -0.107 0.000 0.718 181 K HN 0.131 nan 8.250 nan 0.000 0.442 182 Q N 1.079 120.644 119.800 -0.391 0.000 2.083 182 Q HA -0.129 4.212 4.340 0.001 0.000 0.198 182 Q C 1.987 177.858 176.000 -0.214 0.000 0.969 182 Q CA 1.605 57.165 55.803 -0.405 0.000 0.838 182 Q CB -0.183 28.040 28.738 -0.858 0.000 0.900 182 Q HN 0.282 nan 8.270 nan 0.000 0.436 183 R N -0.531 119.873 120.500 -0.161 0.000 2.096 183 R HA -0.163 4.178 4.340 0.001 0.000 0.240 183 R C 1.902 178.257 176.300 0.091 0.000 1.139 183 R CA 1.705 57.822 56.100 0.029 0.000 0.952 183 R CB -0.546 29.772 30.300 0.029 0.000 0.854 183 R HN 0.324 nan 8.270 nan 0.000 0.436 184 A N 0.014 122.843 122.820 0.016 0.000 2.066 184 A HA 0.073 4.393 4.320 0.001 0.000 0.218 184 A C 2.094 179.688 177.584 0.017 0.000 1.157 184 A CA 1.234 53.290 52.037 0.033 0.000 0.670 184 A CB -0.310 18.689 19.000 -0.001 0.000 0.804 184 A HN 0.547 nan 8.150 nan 0.000 0.453 185 A N -0.646 122.160 122.820 -0.023 0.000 2.132 185 A HA 0.307 4.628 4.320 0.001 0.000 0.213 185 A C 0.760 178.315 177.584 -0.049 0.000 1.154 185 A CA 0.015 52.029 52.037 -0.038 0.000 0.753 185 A CB -0.119 18.848 19.000 -0.055 0.000 0.826 185 A HN 0.315 nan 8.150 nan 0.000 0.469 186 I N 1.225 121.747 120.570 -0.082 0.000 2.505 186 I HA 0.041 4.212 4.170 0.001 0.000 0.287 186 I C 0.879 176.877 176.117 -0.199 0.000 1.104 186 I CA 0.364 61.527 61.300 -0.228 0.000 1.387 186 I CB 0.586 38.222 38.000 -0.607 0.000 1.404 186 I HN 0.307 nan 8.210 nan 0.000 0.528 187 K N 4.315 124.638 120.400 -0.128 0.000 2.062 187 K HA 0.087 4.408 4.320 0.001 0.000 0.205 187 K C 0.980 177.524 176.600 -0.093 0.000 1.051 187 K CA 0.752 57.000 56.287 -0.065 0.000 0.941 187 K CB 0.166 32.653 32.500 -0.021 0.000 0.719 187 K HN 0.862 nan 8.250 nan 0.000 0.440 188 G N -0.433 108.247 108.800 -0.200 0.000 2.523 188 G HA2 0.393 4.354 3.960 0.001 0.000 0.291 188 G HA3 0.393 4.354 3.960 0.001 0.000 0.291 188 G C -2.140 172.616 174.900 -0.239 0.000 1.450 188 G CA -0.652 44.337 45.100 -0.185 0.000 0.790 188 G HN -0.057 nan 8.290 nan 0.000 0.496 189 V N 0.348 120.195 119.914 -0.111 0.000 2.604 189 V HA 0.869 4.990 4.120 0.001 0.000 0.305 189 V C 0.029 176.117 176.094 -0.009 0.000 1.043 189 V CA 0.101 62.368 62.300 -0.055 0.000 0.888 189 V CB 2.037 33.886 31.823 0.045 0.000 0.995 189 V HN 1.434 nan 8.190 nan 0.000 0.429 190 T N 2.510 117.048 114.554 -0.025 0.000 2.794 190 T HA 0.699 5.050 4.350 0.001 0.000 0.280 190 T C -0.644 174.054 174.700 -0.003 0.000 0.987 190 T CA -0.534 61.558 62.100 -0.012 0.000 0.993 190 T CB 1.509 70.365 68.868 -0.020 0.000 0.939 190 T HN 0.764 nan 8.240 nan 0.000 0.449 191 E N 1.675 121.877 120.200 0.003 0.000 2.165 191 E HA 0.314 4.665 4.350 0.001 0.000 0.266 191 E C 0.614 177.217 176.600 0.004 0.000 0.889 191 E CA -0.754 55.642 56.400 -0.007 0.000 0.756 191 E CB 1.863 31.549 29.700 -0.024 0.000 1.131 191 E HN 0.818 nan 8.360 nan 0.000 0.411 192 E N 2.692 122.899 120.200 0.012 0.000 2.112 192 E HA 0.024 4.375 4.350 0.001 0.000 0.190 192 E C 0.056 176.676 176.600 0.035 0.000 0.979 192 E CA 0.811 57.246 56.400 0.058 0.000 0.814 192 E CB 0.293 30.061 29.700 0.113 0.000 0.762 192 E HN 0.388 nan 8.360 nan 0.000 0.460 193 T N -1.533 113.005 114.554 -0.027 0.000 2.916 193 T HA 0.261 4.611 4.350 0.001 0.000 0.292 193 T C 0.729 175.390 174.700 -0.066 0.000 1.055 193 T CA -0.058 62.017 62.100 -0.041 0.000 1.009 193 T CB 1.473 70.293 68.868 -0.079 0.000 1.118 193 T HN 0.088 nan 8.240 nan 0.000 0.497 194 T N 2.143 116.681 114.554 -0.026 0.000 2.620 194 T HA -0.162 4.189 4.350 0.001 0.000 0.267 194 T C 1.961 176.647 174.700 -0.023 0.000 1.044 194 T CA 2.408 64.507 62.100 -0.002 0.000 1.161 194 T CB -0.719 68.162 68.868 0.023 0.000 0.862 194 T HN 0.713 nan 8.240 nan 0.000 0.438 195 T N 0.843 115.353 114.554 -0.073 0.000 2.788 195 T HA -0.018 4.333 4.350 0.001 0.000 0.268 195 T C 2.218 176.866 174.700 -0.087 0.000 1.044 195 T CA 1.322 63.379 62.100 -0.073 0.000 1.139 195 T CB -0.801 67.977 68.868 -0.150 0.000 0.867 195 T HN 0.572 nan 8.240 nan 0.000 0.454 196 G N 0.594 109.286 108.800 -0.180 0.000 2.402 196 G HA2 -0.142 3.819 3.960 0.001 0.000 0.216 196 G HA3 -0.142 3.819 3.960 0.001 0.000 0.216 196 G C 1.693 176.550 174.900 -0.071 0.000 1.162 196 G CA 0.728 45.758 45.100 -0.118 0.000 0.777 196 G HN 0.430 nan 8.290 nan 0.000 0.539 197 V N 1.277 121.135 119.914 -0.094 0.000 2.307 197 V HA -0.216 3.905 4.120 0.001 0.000 0.245 197 V C 2.542 178.535 176.094 -0.168 0.000 1.045 197 V CA 2.121 64.315 62.300 -0.178 0.000 1.024 197 V CB -0.698 31.035 31.823 -0.149 0.000 0.651 197 V HN 0.536 nan 8.190 nan 0.000 0.449 198 N N 0.112 118.815 118.700 0.005 0.000 2.091 198 N HA -0.256 4.484 4.740 0.001 0.000 0.193 198 N C 1.980 177.546 175.510 0.095 0.000 1.021 198 N CA 1.824 54.944 53.050 0.117 0.000 0.862 198 N CB -0.153 38.403 38.487 0.117 0.000 1.018 198 N HN 0.367 nan 8.380 nan 0.000 0.429 199 R N -0.273 120.261 120.500 0.057 0.000 2.096 199 R HA -0.026 4.315 4.340 0.001 0.000 0.235 199 R C 2.188 178.511 176.300 0.039 0.000 1.127 199 R CA 1.135 57.278 56.100 0.072 0.000 0.968 199 R CB -0.293 30.064 30.300 0.094 0.000 0.861 199 R HN 0.321 nan 8.270 nan 0.000 0.440 200 L N -0.772 120.430 121.223 -0.034 0.000 2.046 200 L HA -0.208 4.133 4.340 0.001 0.000 0.208 200 L C 2.074 178.925 176.870 -0.033 0.000 1.077 200 L CA 1.200 55.996 54.840 -0.073 0.000 0.747 200 L CB -0.434 41.517 42.059 -0.180 0.000 0.896 200 L HN 0.186 nan 8.230 nan 0.000 0.432 201 Y N 0.002 120.320 120.300 0.030 0.000 2.242 201 Y HA -0.255 4.297 4.550 0.004 0.000 0.291 201 Y C 2.757 178.664 175.900 0.013 0.000 1.137 201 Y CA 0.989 59.099 58.100 0.017 0.000 1.181 201 Y CB -0.657 37.813 38.460 0.018 0.000 0.989 201 Y HN 0.176 nan 8.280 nan 0.000 0.527 202 Q N -0.110 119.791 119.800 0.168 0.000 2.096 202 Q HA -0.166 4.175 4.340 0.001 0.000 0.204 202 Q C 2.228 178.265 176.000 0.063 0.000 0.982 202 Q CA 1.625 57.488 55.803 0.100 0.000 0.850 202 Q CB -0.397 28.392 28.738 0.085 0.000 0.901 202 Q HN 0.455 nan 8.270 nan 0.000 0.422 203 L N -0.114 121.138 121.223 0.047 0.000 1.994 203 L HA -0.264 4.077 4.340 0.001 0.000 0.208 203 L C 2.642 179.515 176.870 0.006 0.000 1.071 203 L CA 1.751 56.596 54.840 0.009 0.000 0.745 203 L CB -0.570 41.478 42.059 -0.019 0.000 0.892 203 L HN 0.351 nan 8.230 nan 0.000 0.431 204 Q N 0.667 120.487 119.800 0.033 0.000 2.061 204 Q HA -0.290 4.051 4.340 0.001 0.000 0.204 204 Q C 2.487 178.507 176.000 0.033 0.000 0.984 204 Q CA 2.753 58.579 55.803 0.038 0.000 0.846 204 Q CB -0.089 28.701 28.738 0.088 0.000 0.902 204 Q HN 0.422 nan 8.270 nan 0.000 0.421 205 K N 1.182 121.612 120.400 0.050 0.000 2.103 205 K HA -0.176 4.145 4.320 0.001 0.000 0.207 205 K C 1.729 178.336 176.600 0.012 0.000 1.048 205 K CA 1.878 58.181 56.287 0.028 0.000 0.930 205 K CB -0.561 31.958 32.500 0.031 0.000 0.716 205 K HN 0.396 nan 8.250 nan 0.000 0.444 206 K N -1.461 118.945 120.400 0.010 0.000 2.444 206 K HA 0.195 4.516 4.320 0.001 0.000 0.193 206 K C 0.963 177.555 176.600 -0.014 0.000 1.024 206 K CA 0.363 56.648 56.287 -0.002 0.000 1.077 206 K CB 0.321 32.819 32.500 -0.003 0.000 0.833 206 K HN 0.543 nan 8.250 nan 0.000 0.517 207 G N 1.654 110.445 108.800 -0.015 0.000 2.176 207 G HA2 -0.248 3.713 3.960 0.001 0.000 0.252 207 G HA3 -0.248 3.713 3.960 0.001 0.000 0.252 207 G C 0.380 175.251 174.900 -0.049 0.000 1.024 207 G CA -0.023 45.061 45.100 -0.027 0.000 0.755 207 G HN 0.301 nan 8.290 nan 0.000 0.507 208 L N -0.844 120.345 121.223 -0.058 0.000 2.769 208 L HA 0.450 4.791 4.340 0.001 0.000 0.240 208 L C 0.729 177.510 176.870 -0.149 0.000 1.163 208 L CA -0.384 54.404 54.840 -0.087 0.000 0.962 208 L CB 0.485 42.506 42.059 -0.064 0.000 1.258 208 L HN 0.245 nan 8.230 nan 0.000 0.513 209 L N 2.009 123.138 121.223 -0.158 0.000 2.262 209 L HA 0.443 4.784 4.340 0.001 0.000 0.288 209 L C -2.094 174.583 176.870 -0.322 0.000 1.035 209 L CA -1.314 53.362 54.840 -0.273 0.000 0.820 209 L CB 0.924 42.892 42.059 -0.151 0.000 1.204 209 L HN -0.179 nan 8.230 nan 0.000 0.424 210 P HA 0.223 nan 4.420 nan 0.000 0.267 210 P C -1.252 175.909 177.300 -0.232 0.000 1.289 210 P CA 0.247 63.120 63.100 -0.379 0.000 0.866 210 P CB 0.103 31.590 31.700 -0.355 0.000 1.309 211 F N -3.019 116.957 119.950 0.044 0.000 2.686 211 F HA 0.675 5.203 4.527 0.002 0.000 0.311 211 F C -3.160 172.685 175.800 0.075 0.000 1.128 211 F CA -3.705 54.326 58.000 0.051 0.000 0.946 211 F CB -0.241 38.779 39.000 0.033 0.000 1.336 211 F HN -0.425 nan 8.300 nan 0.000 0.457 212 P HA 0.393 nan 4.420 nan 0.000 0.271 212 P C -1.108 176.351 177.300 0.264 0.000 1.216 212 P CA 0.097 63.377 63.100 0.300 0.000 0.776 212 P CB 1.224 33.025 31.700 0.168 0.000 0.881 213 A N 3.890 126.860 122.820 0.249 0.000 2.371 213 A HA 0.627 4.948 4.320 0.001 0.000 0.311 213 A C -0.458 177.209 177.584 0.137 0.000 1.068 213 A CA -0.784 51.349 52.037 0.161 0.000 0.744 213 A CB 1.018 20.102 19.000 0.140 0.000 1.239 213 A HN 0.399 nan 8.150 nan 0.000 0.435 214 I N 2.942 123.543 120.570 0.051 0.000 2.304 214 I HA 0.122 4.293 4.170 0.001 0.000 0.291 214 I C 0.077 176.221 176.117 0.045 0.000 1.018 214 I CA -0.474 60.861 61.300 0.060 0.000 1.260 214 I CB 1.171 39.169 38.000 -0.003 0.000 1.390 214 I HN 0.772 nan 8.210 nan 0.000 0.475 215 N N 7.036 125.769 118.700 0.056 0.000 2.434 215 N HA 0.015 4.756 4.740 0.001 0.000 0.273 215 N C 0.667 176.209 175.510 0.053 0.000 1.210 215 N CA 0.151 53.213 53.050 0.020 0.000 0.992 215 N CB 0.812 39.304 38.487 0.008 0.000 1.355 215 N HN 0.401 nan 8.380 nan 0.000 0.495 216 V N 3.200 123.140 119.914 0.044 0.000 2.809 216 V HA -0.140 3.981 4.120 0.001 0.000 0.256 216 V C 2.107 178.240 176.094 0.065 0.000 1.080 216 V CA 1.216 63.551 62.300 0.059 0.000 1.102 216 V CB -0.892 30.970 31.823 0.066 0.000 0.705 216 V HN 0.659 nan 8.190 nan 0.000 0.475 217 N N 0.689 119.422 118.700 0.056 0.000 2.166 217 N HA -0.175 4.566 4.740 0.001 0.000 0.186 217 N C 1.320 176.875 175.510 0.075 0.000 1.019 217 N CA 1.441 54.527 53.050 0.061 0.000 0.856 217 N CB -0.061 38.451 38.487 0.043 0.000 0.993 217 N HN 0.387 nan 8.380 nan 0.000 0.426 218 D N -0.397 120.055 120.400 0.086 0.000 2.325 218 D HA 0.089 4.730 4.640 0.001 0.000 0.225 218 D C -0.340 176.024 176.300 0.106 0.000 1.096 218 D CA 0.128 54.192 54.000 0.106 0.000 0.844 218 D CB 0.092 40.973 40.800 0.136 0.000 0.925 218 D HN 0.126 nan 8.370 nan 0.000 0.513 219 S N 0.113 115.866 115.700 0.088 0.000 2.549 219 S HA 0.009 4.480 4.470 0.001 0.000 0.286 219 S C 1.944 176.588 174.600 0.073 0.000 1.314 219 S CA -0.503 57.741 58.200 0.072 0.000 1.062 219 S CB 1.964 65.193 63.200 0.048 0.000 0.865 219 S HN -0.043 nan 8.310 nan 0.000 0.498 220 V N 3.046 122.989 119.914 0.049 0.000 2.407 220 V HA -0.162 3.958 4.120 0.001 0.000 0.248 220 V C 2.486 178.679 176.094 0.165 0.000 1.055 220 V CA 2.105 64.422 62.300 0.029 0.000 1.049 220 V CB -1.379 30.318 31.823 -0.210 0.000 0.662 220 V HN 1.066 nan 8.190 nan 0.000 0.455 221 T N -2.804 111.786 114.554 0.060 0.000 3.227 221 T HA -0.025 4.326 4.350 0.001 0.000 0.257 221 T C 1.482 176.189 174.700 0.011 0.000 1.162 221 T CA 0.703 62.750 62.100 -0.087 0.000 1.051 221 T CB 0.123 68.801 68.868 -0.317 0.000 0.953 221 T HN 0.327 nan 8.240 nan 0.000 0.535 222 K N 1.518 121.989 120.400 0.119 0.000 2.324 222 K HA 0.123 4.443 4.320 0.001 0.000 0.222 222 K C 2.589 179.279 176.600 0.151 0.000 1.107 222 K CA 1.204 57.556 56.287 0.109 0.000 0.873 222 K CB -0.331 32.211 32.500 0.070 0.000 1.270 222 K HN 0.384 nan 8.250 nan 0.000 0.456 223 S N 1.601 117.370 115.700 0.115 0.000 2.383 223 S HA -0.063 4.408 4.470 0.001 0.000 0.229 223 S C 1.370 175.985 174.600 0.026 0.000 1.030 223 S CA 0.961 59.202 58.200 0.069 0.000 1.002 223 S CB -0.159 63.076 63.200 0.058 0.000 0.829 223 S HN 0.173 nan 8.310 nan 0.000 0.467 224 K N 0.058 120.487 120.400 0.049 0.000 2.437 224 K HA 0.339 4.660 4.320 0.001 0.000 0.198 224 K C 0.004 176.373 176.600 -0.385 0.000 1.024 224 K CA 0.060 56.244 56.287 -0.171 0.000 1.148 224 K CB -0.150 32.224 32.500 -0.210 0.000 0.860 224 K HN 0.523 nan 8.250 nan 0.000 0.515 225 F N -0.075 119.905 119.950 0.050 0.000 1.941 225 F HA 0.027 4.555 4.527 0.002 0.000 0.230 225 F C 2.078 177.929 175.800 0.084 0.000 1.181 225 F CA -0.324 57.798 58.000 0.204 0.000 1.294 225 F CB -0.400 38.661 39.000 0.101 0.000 1.748 225 F HN -0.096 nan 8.300 nan 0.000 0.419 226 D N 1.209 121.738 120.400 0.216 0.000 2.421 226 D HA -0.276 4.365 4.640 0.001 0.000 0.195 226 D C 1.388 177.697 176.300 0.015 0.000 1.022 226 D CA 2.581 56.638 54.000 0.095 0.000 0.871 226 D CB -0.516 40.362 40.800 0.130 0.000 1.026 226 D HN 0.178 nan 8.370 nan 0.000 0.462 227 N N 0.012 118.742 118.700 0.050 0.000 2.364 227 N HA -0.098 4.643 4.740 0.001 0.000 0.183 227 N C 1.608 177.066 175.510 -0.086 0.000 1.022 227 N CA 0.861 53.927 53.050 0.026 0.000 0.883 227 N CB -0.013 38.480 38.487 0.009 0.000 0.965 227 N HN 0.376 nan 8.380 nan 0.000 0.438 228 K N -0.924 119.367 120.400 -0.182 0.000 2.274 228 K HA 0.102 4.423 4.320 0.001 0.000 0.219 228 K C 1.359 177.751 176.600 -0.346 0.000 1.058 228 K CA 0.111 56.196 56.287 -0.336 0.000 0.920 228 K CB -0.128 32.043 32.500 -0.549 0.000 1.124 228 K HN -0.043 nan 8.250 nan 0.000 0.464 229 Y N 0.767 120.978 120.300 -0.149 0.000 2.224 229 Y HA -0.068 4.483 4.550 0.003 0.000 0.289 229 Y C 2.288 178.061 175.900 -0.211 0.000 1.146 229 Y CA 1.407 59.432 58.100 -0.125 0.000 1.182 229 Y CB -0.982 37.450 38.460 -0.047 0.000 0.983 229 Y HN 0.311 nan 8.280 nan 0.000 0.524 230 G N -0.813 107.830 108.800 -0.262 0.000 2.459 230 G HA2 -0.278 3.683 3.960 0.001 0.000 0.217 230 G HA3 -0.278 3.683 3.960 0.001 0.000 0.217 230 G C 1.675 176.149 174.900 -0.711 0.000 1.183 230 G CA 1.463 46.009 45.100 -0.923 0.000 0.776 230 G HN 0.484 nan 8.290 nan 0.000 0.552 231 C N 0.024 119.098 119.300 -0.377 0.000 2.446 231 C HA 0.137 4.598 4.460 0.001 0.000 0.279 231 C C 2.684 177.644 174.990 -0.050 0.000 1.366 231 C CA 0.845 59.828 59.018 -0.059 0.000 1.763 231 C CB -0.605 27.132 27.740 -0.005 0.000 1.929 231 C HN 0.601 nan 8.230 nan 0.000 0.509 232 K N 1.202 121.557 120.400 -0.076 0.000 2.032 232 K HA -0.178 4.143 4.320 0.001 0.000 0.209 232 K C 1.995 178.599 176.600 0.005 0.000 1.048 232 K CA 1.540 57.813 56.287 -0.023 0.000 0.927 232 K CB -0.090 32.414 32.500 0.007 0.000 0.712 232 K HN 0.480 nan 8.250 nan 0.000 0.441 233 E N 0.142 120.342 120.200 0.001 0.000 2.047 233 E HA -0.127 4.224 4.350 0.001 0.000 0.191 233 E C 2.117 178.742 176.600 0.041 0.000 0.987 233 E CA 1.688 58.103 56.400 0.024 0.000 0.799 233 E CB -0.031 29.684 29.700 0.026 0.000 0.752 233 E HN 0.481 nan 8.360 nan 0.000 0.449 234 S N 0.257 115.994 115.700 0.062 0.000 2.483 234 S HA 0.011 4.482 4.470 0.001 0.000 0.221 234 S C 2.013 176.654 174.600 0.070 0.000 1.030 234 S CA -0.087 58.172 58.200 0.098 0.000 0.925 234 S CB -0.139 63.186 63.200 0.208 0.000 0.795 234 S HN 0.086 nan 8.310 nan 0.000 0.511 235 L N 2.362 123.619 121.223 0.056 0.000 1.944 235 L HA -0.034 4.307 4.340 0.001 0.000 0.218 235 L C 2.462 179.345 176.870 0.021 0.000 1.075 235 L CA 1.945 56.804 54.840 0.033 0.000 0.767 235 L CB -0.949 41.121 42.059 0.017 0.000 0.890 235 L HN 0.218 nan 8.230 nan 0.000 0.434 236 V N 0.087 120.012 119.914 0.017 0.000 2.392 236 V HA -0.320 3.801 4.120 0.001 0.000 0.249 236 V C 2.378 178.482 176.094 0.017 0.000 1.059 236 V CA 1.922 64.230 62.300 0.013 0.000 1.051 236 V CB -0.789 31.042 31.823 0.013 0.000 0.658 236 V HN 0.644 nan 8.190 nan 0.000 0.455 237 D N 0.562 120.977 120.400 0.025 0.000 2.127 237 D HA -0.173 4.468 4.640 0.001 0.000 0.190 237 D C 2.189 178.503 176.300 0.023 0.000 1.000 237 D CA 1.955 55.972 54.000 0.029 0.000 0.839 237 D CB -0.637 40.187 40.800 0.041 0.000 0.955 237 D HN 0.395 nan 8.370 nan 0.000 0.446 238 G N 0.366 109.179 108.800 0.023 0.000 2.422 238 G HA2 -0.185 3.776 3.960 0.001 0.000 0.218 238 G HA3 -0.185 3.776 3.960 0.001 0.000 0.218 238 G C 1.954 176.858 174.900 0.007 0.000 1.146 238 G CA 0.711 45.820 45.100 0.014 0.000 0.769 238 G HN 0.400 nan 8.290 nan 0.000 0.547 239 I N -0.116 120.457 120.570 0.006 0.000 2.394 239 I HA -0.083 4.088 4.170 0.001 0.000 0.251 239 I C 2.971 179.087 176.117 -0.000 0.000 1.136 239 I CA 0.667 61.966 61.300 -0.001 0.000 1.425 239 I CB -0.254 37.745 38.000 -0.002 0.000 1.079 239 I HN 0.124 nan 8.210 nan 0.000 0.425 240 R N 0.787 121.290 120.500 0.005 0.000 2.062 240 R HA -0.045 4.296 4.340 0.001 0.000 0.229 240 R C 2.438 178.741 176.300 0.004 0.000 1.128 240 R CA 1.004 57.107 56.100 0.005 0.000 0.960 240 R CB -0.208 30.097 30.300 0.009 0.000 0.855 240 R HN 0.336 nan 8.270 nan 0.000 0.432 241 R N -0.253 120.252 120.500 0.008 0.000 2.115 241 R HA -0.051 4.290 4.340 0.001 0.000 0.230 241 R C 2.269 178.569 176.300 0.000 0.000 1.111 241 R CA 1.206 57.311 56.100 0.008 0.000 0.976 241 R CB -0.271 30.038 30.300 0.016 0.000 0.870 241 R HN 0.304 nan 8.270 nan 0.000 0.445 242 G N -0.099 108.698 108.800 -0.005 0.000 2.408 242 G HA2 -0.207 3.754 3.960 0.001 0.000 0.215 242 G HA3 -0.207 3.754 3.960 0.001 0.000 0.215 242 G C 1.400 176.292 174.900 -0.013 0.000 1.156 242 G CA 1.311 46.403 45.100 -0.013 0.000 0.793 242 G HN 0.458 nan 8.290 nan 0.000 0.535 243 T N -4.141 110.407 114.554 -0.010 0.000 2.969 243 T HA 0.142 4.493 4.350 0.001 0.000 0.258 243 T C 0.758 175.454 174.700 -0.008 0.000 0.962 243 T CA 0.848 62.941 62.100 -0.011 0.000 0.903 243 T CB 0.326 69.186 68.868 -0.014 0.000 1.177 243 T HN 0.138 nan 8.240 nan 0.000 0.511 244 D N 0.918 121.315 120.400 -0.005 0.000 2.882 244 D HA -0.134 4.507 4.640 0.001 0.000 0.229 244 D C 0.234 176.532 176.300 -0.004 0.000 1.167 244 D CA 0.478 54.477 54.000 -0.003 0.000 0.759 244 D CB -1.644 39.154 40.800 -0.003 0.000 1.088 244 D HN 0.497 nan 8.370 nan 0.000 0.425 245 V N 0.361 120.272 119.914 -0.005 0.000 2.924 245 V HA 0.163 4.284 4.120 0.001 0.000 0.305 245 V C 0.694 176.786 176.094 -0.004 0.000 1.073 245 V CA -0.319 61.977 62.300 -0.006 0.000 1.098 245 V CB 1.488 33.305 31.823 -0.009 0.000 1.000 245 V HN 0.178 nan 8.190 nan 0.000 0.484 246 M N 6.472 126.070 119.600 -0.004 0.000 2.146 246 M HA 0.259 4.740 4.480 0.001 0.000 0.352 246 M C 0.495 176.794 176.300 -0.001 0.000 1.343 246 M CA 0.488 55.787 55.300 -0.002 0.000 1.115 246 M CB 1.066 33.664 32.600 -0.002 0.000 1.657 246 M HN 0.649 nan 8.290 nan 0.000 0.471 247 M N 3.197 122.798 119.600 0.002 0.000 2.160 247 M HA 0.185 4.665 4.480 0.001 0.000 0.264 247 M C 0.842 177.145 176.300 0.005 0.000 1.073 247 M CA 0.601 55.903 55.300 0.003 0.000 1.142 247 M CB -1.349 31.255 32.600 0.006 0.000 1.358 247 M HN 0.797 nan 8.290 nan 0.000 0.422 248 A N 0.244 123.068 122.820 0.006 0.000 2.540 248 A HA 0.369 4.690 4.320 0.001 0.000 0.239 248 A C 1.429 179.016 177.584 0.005 0.000 1.061 248 A CA 0.936 52.978 52.037 0.008 0.000 0.758 248 A CB -0.630 18.375 19.000 0.007 0.000 0.991 248 A HN 0.886 nan 8.150 nan 0.000 0.502 249 G N 1.578 110.381 108.800 0.006 0.000 2.205 249 G HA2 -0.228 3.733 3.960 0.001 0.000 0.261 249 G HA3 -0.228 3.733 3.960 0.001 0.000 0.261 249 G C 0.320 175.221 174.900 0.000 0.000 0.980 249 G CA 0.811 45.912 45.100 0.003 0.000 0.632 249 G HN 0.838 nan 8.290 nan 0.000 0.533 250 K N -0.028 120.372 120.400 -0.000 0.000 2.118 250 K HA 0.642 4.963 4.320 0.001 0.000 0.254 250 K C -0.288 176.309 176.600 -0.005 0.000 0.961 250 K CA -0.745 55.539 56.287 -0.005 0.000 0.876 250 K CB 2.595 35.090 32.500 -0.008 0.000 1.077 250 K HN 0.013 nan 8.250 nan 0.000 0.440 251 V N 1.833 121.740 119.914 -0.011 0.000 2.370 251 V HA 0.371 4.492 4.120 0.001 0.000 0.279 251 V C -0.389 175.690 176.094 -0.025 0.000 1.029 251 V CA -0.716 61.576 62.300 -0.014 0.000 0.870 251 V CB 1.145 32.959 31.823 -0.015 0.000 0.984 251 V HN 0.857 nan 8.190 nan 0.000 0.451 252 A N 5.143 127.944 122.820 -0.032 0.000 2.303 252 A HA 0.783 5.103 4.320 0.001 0.000 0.320 252 A C -0.668 176.877 177.584 -0.065 0.000 1.192 252 A CA -0.508 51.502 52.037 -0.046 0.000 0.821 252 A CB 1.358 20.330 19.000 -0.047 0.000 1.188 252 A HN 0.615 nan 8.150 nan 0.000 0.492 253 V N 3.787 123.662 119.914 -0.065 0.000 2.364 253 V HA 0.252 4.373 4.120 0.001 0.000 0.272 253 V C -0.078 175.970 176.094 -0.077 0.000 1.036 253 V CA -0.354 61.900 62.300 -0.077 0.000 0.880 253 V CB 1.260 33.038 31.823 -0.076 0.000 0.991 253 V HN 0.605 nan 8.190 nan 0.000 0.460 254 V N 4.852 124.711 119.914 -0.092 0.000 2.364 254 V HA 0.214 4.335 4.120 0.001 0.000 0.272 254 V C 0.201 176.268 176.094 -0.044 0.000 1.036 254 V CA -0.432 61.827 62.300 -0.069 0.000 0.880 254 V CB 1.217 32.989 31.823 -0.085 0.000 0.991 254 V HN 0.970 nan 8.190 nan 0.000 0.460 255 C N 5.131 124.414 119.300 -0.028 0.000 2.373 255 C HA 0.751 5.212 4.460 0.001 0.000 0.354 255 C C 0.964 175.966 174.990 0.020 0.000 1.249 255 C CA 0.029 59.038 59.018 -0.014 0.000 1.784 255 C CB -0.912 26.815 27.740 -0.022 0.000 2.408 255 C HN 1.317 nan 8.230 nan 0.000 0.542 256 G N 2.685 111.511 108.800 0.043 0.000 2.788 256 G HA2 -0.084 3.877 3.960 0.001 0.000 0.686 256 G HA3 -0.084 3.877 3.960 0.001 0.000 0.686 256 G C -1.158 173.838 174.900 0.160 0.000 1.147 256 G CA -0.616 44.532 45.100 0.079 0.000 0.755 256 G HN 0.783 nan 8.290 nan 0.000 0.634 257 Y N 2.244 122.533 120.300 -0.019 0.000 2.614 257 Y HA 0.520 5.070 4.550 -0.000 0.000 0.296 257 Y C 1.175 177.067 175.900 -0.012 0.000 0.942 257 Y CA 0.367 58.454 58.100 -0.022 0.000 1.111 257 Y CB 0.125 38.580 38.460 -0.008 0.000 1.182 257 Y HN 0.992 nan 8.280 nan 0.000 0.624 258 G N 0.025 108.782 108.800 -0.072 0.000 2.666 258 G HA2 0.028 3.989 3.960 0.001 0.000 0.207 258 G HA3 0.028 3.989 3.960 0.001 0.000 0.207 258 G C 0.605 175.388 174.900 -0.195 0.000 1.481 258 G CA 0.120 45.160 45.100 -0.101 0.000 1.071 258 G HN 0.204 nan 8.290 nan 0.000 0.572 259 D N -0.921 119.400 120.400 -0.133 0.000 2.097 259 D HA -0.121 4.520 4.640 0.001 0.000 0.195 259 D C 2.711 178.909 176.300 -0.169 0.000 0.989 259 D CA 0.933 54.837 54.000 -0.161 0.000 0.827 259 D CB -0.329 40.412 40.800 -0.099 0.000 0.966 259 D HN 0.040 nan 8.370 nan 0.000 0.456 260 V N 0.921 120.774 119.914 -0.101 0.000 2.379 260 V HA -0.097 4.024 4.120 0.001 0.000 0.245 260 V C 2.547 178.584 176.094 -0.094 0.000 1.044 260 V CA 1.902 64.161 62.300 -0.069 0.000 1.036 260 V CB -0.855 30.961 31.823 -0.011 0.000 0.664 260 V HN 0.227 nan 8.190 nan 0.000 0.453 261 G N -0.393 108.347 108.800 -0.101 0.000 2.432 261 G HA2 -0.238 3.723 3.960 0.001 0.000 0.219 261 G HA3 -0.238 3.723 3.960 0.001 0.000 0.219 261 G C 1.681 176.472 174.900 -0.182 0.000 1.135 261 G CA 0.800 45.853 45.100 -0.077 0.000 0.767 261 G HN 0.460 nan 8.290 nan 0.000 0.550 262 K N -0.001 120.147 120.400 -0.420 0.000 2.025 262 K HA 0.010 4.331 4.320 0.001 0.000 0.207 262 K C 2.794 179.247 176.600 -0.245 0.000 1.049 262 K CA 0.870 56.826 56.287 -0.553 0.000 0.933 262 K CB -0.412 31.711 32.500 -0.628 0.000 0.714 262 K HN 0.243 nan 8.250 nan 0.000 0.438 263 G N 0.600 109.265 108.800 -0.226 0.000 2.440 263 G HA2 -0.251 3.710 3.960 0.001 0.000 0.218 263 G HA3 -0.251 3.710 3.960 0.001 0.000 0.218 263 G C 1.508 176.350 174.900 -0.097 0.000 1.154 263 G CA 1.056 46.052 45.100 -0.174 0.000 0.767 263 G HN 0.193 nan 8.290 nan 0.000 0.552 264 S N 1.029 116.678 115.700 -0.084 0.000 2.383 264 S HA 0.024 4.495 4.470 0.001 0.000 0.227 264 S C 2.779 177.338 174.600 -0.067 0.000 1.026 264 S CA 1.134 59.301 58.200 -0.055 0.000 0.981 264 S CB -0.344 62.830 63.200 -0.044 0.000 0.818 264 S HN 0.594 nan 8.310 nan 0.000 0.472 265 A N 1.598 124.363 122.820 -0.091 0.000 1.902 265 A HA -0.129 4.192 4.320 0.001 0.000 0.217 265 A C 2.168 179.720 177.584 -0.053 0.000 1.181 265 A CA 1.172 53.095 52.037 -0.190 0.000 0.623 265 A CB -0.558 18.242 19.000 -0.334 0.000 0.818 265 A HN 0.327 nan 8.150 nan 0.000 0.443 266 Q N -0.173 119.648 119.800 0.035 0.000 2.135 266 Q HA -0.139 4.202 4.340 0.001 0.000 0.204 266 Q C 2.403 178.431 176.000 0.047 0.000 0.981 266 Q CA 1.610 57.464 55.803 0.085 0.000 0.856 266 Q CB -0.933 27.836 28.738 0.052 0.000 0.902 266 Q HN 0.620 nan 8.270 nan 0.000 0.425 267 S N 0.147 115.853 115.700 0.010 0.000 2.359 267 S HA -0.111 4.360 4.470 0.001 0.000 0.224 267 S C 1.977 176.585 174.600 0.013 0.000 1.035 267 S CA 1.050 59.256 58.200 0.010 0.000 1.018 267 S CB -0.090 63.108 63.200 -0.003 0.000 0.876 267 S HN 0.287 nan 8.310 nan 0.000 0.448 268 L N 0.716 121.937 121.223 -0.002 0.000 2.095 268 L HA 0.089 4.430 4.340 0.001 0.000 0.204 268 L C 2.810 179.694 176.870 0.024 0.000 1.080 268 L CA 1.107 55.946 54.840 -0.003 0.000 0.759 268 L CB -0.599 41.439 42.059 -0.034 0.000 0.914 268 L HN 0.339 nan 8.230 nan 0.000 0.439 269 A N 0.272 123.124 122.820 0.053 0.000 1.902 269 A HA -0.125 4.196 4.320 0.001 0.000 0.217 269 A C 2.355 179.990 177.584 0.085 0.000 1.181 269 A CA 1.712 53.816 52.037 0.112 0.000 0.623 269 A CB -1.361 17.787 19.000 0.247 0.000 0.818 269 A HN 0.428 nan 8.150 nan 0.000 0.443 270 G N -1.126 107.718 108.800 0.074 0.000 2.509 270 G HA2 0.134 4.095 3.960 0.001 0.000 0.218 270 G HA3 0.134 4.095 3.960 0.001 0.000 0.218 270 G C 1.299 176.223 174.900 0.039 0.000 1.124 270 G CA 1.092 46.225 45.100 0.056 0.000 0.776 270 G HN 0.827 nan 8.290 nan 0.000 0.547 271 A N -0.988 121.853 122.820 0.034 0.000 2.267 271 A HA 0.531 4.852 4.320 0.001 0.000 0.213 271 A C 1.864 179.461 177.584 0.023 0.000 1.192 271 A CA 1.236 53.288 52.037 0.024 0.000 0.851 271 A CB -0.009 19.003 19.000 0.019 0.000 0.881 271 A HN 1.395 nan 8.150 nan 0.000 0.494 272 G N -1.921 106.897 108.800 0.030 0.000 2.255 272 G HA2 0.174 4.135 3.960 0.001 0.000 0.196 272 G HA3 0.174 4.135 3.960 0.001 0.000 0.196 272 G C 0.508 175.425 174.900 0.028 0.000 0.998 272 G CA 0.033 45.149 45.100 0.027 0.000 0.656 272 G HN 1.426 nan 8.290 nan 0.000 0.490 273 A N 0.302 123.138 122.820 0.025 0.000 2.386 273 A HA 0.689 5.010 4.320 0.001 0.000 0.248 273 A C 0.667 178.273 177.584 0.035 0.000 1.082 273 A CA 0.746 52.794 52.037 0.019 0.000 0.789 273 A CB 0.274 19.276 19.000 0.004 0.000 1.025 273 A HN 0.986 nan 8.150 nan 0.000 0.490 274 R N 1.696 122.214 120.500 0.030 0.000 2.229 274 R HA 0.485 4.826 4.340 0.001 0.000 0.328 274 R C -1.450 174.871 176.300 0.035 0.000 1.009 274 R CA -0.336 55.795 56.100 0.052 0.000 0.864 274 R CB 0.571 30.895 30.300 0.041 0.000 1.085 274 R HN 0.428 nan 8.270 nan 0.000 0.453 275 V N 5.552 125.502 119.914 0.060 0.000 2.407 275 V HA 0.290 4.410 4.120 0.001 0.000 0.278 275 V C -0.082 175.989 176.094 -0.038 0.000 1.037 275 V CA -0.530 61.727 62.300 -0.070 0.000 0.900 275 V CB 1.270 32.881 31.823 -0.353 0.000 0.983 275 V HN 0.782 nan 8.190 nan 0.000 0.459 276 K N 3.552 123.906 120.400 -0.078 0.000 2.156 276 K HA 0.831 5.152 4.320 0.001 0.000 0.254 276 K C -1.275 175.246 176.600 -0.131 0.000 0.950 276 K CA -0.788 55.459 56.287 -0.066 0.000 0.849 276 K CB 2.466 34.941 32.500 -0.042 0.000 1.100 276 K HN 0.401 nan 8.250 nan 0.000 0.434 277 V N 1.302 121.140 119.914 -0.128 0.000 2.656 277 V HA 0.352 4.473 4.120 0.001 0.000 0.307 277 V C -0.178 175.857 176.094 -0.099 0.000 1.051 277 V CA -0.821 61.386 62.300 -0.153 0.000 0.893 277 V CB 2.018 33.669 31.823 -0.287 0.000 0.999 277 V HN 1.015 nan 8.190 nan 0.000 0.426 278 T N 0.980 115.496 114.554 -0.065 0.000 2.925 278 T HA 0.850 5.200 4.350 0.001 0.000 0.285 278 T C -0.792 173.905 174.700 -0.006 0.000 1.021 278 T CA -0.553 61.524 62.100 -0.039 0.000 1.042 278 T CB 2.353 71.197 68.868 -0.040 0.000 1.037 278 T HN 0.616 nan 8.240 nan 0.000 0.481 279 E N 0.481 120.683 120.200 0.003 0.000 2.388 279 E HA 0.328 4.679 4.350 0.001 0.000 0.280 279 E C 0.416 177.031 176.600 0.026 0.000 1.019 279 E CA -0.558 55.860 56.400 0.030 0.000 0.806 279 E CB 2.239 31.966 29.700 0.045 0.000 1.246 279 E HN 0.596 nan 8.360 nan 0.000 0.443 280 V N -2.200 117.734 119.914 0.035 0.000 3.523 280 V HA 0.276 4.397 4.120 0.001 0.000 0.255 280 V C 0.558 176.671 176.094 0.031 0.000 1.226 280 V CA 0.285 62.604 62.300 0.031 0.000 1.092 280 V CB 0.458 32.302 31.823 0.035 0.000 0.817 280 V HN 0.412 nan 8.190 nan 0.000 0.458 281 D N 2.568 122.991 120.400 0.039 0.000 2.347 281 D HA 0.295 4.936 4.640 0.001 0.000 0.235 281 D C -1.368 174.954 176.300 0.037 0.000 1.149 281 D CA -2.172 51.851 54.000 0.038 0.000 0.850 281 D CB 2.162 42.989 40.800 0.045 0.000 1.061 281 D HN 0.156 nan 8.370 nan 0.000 0.487 282 P HA -0.129 nan 4.420 nan 0.000 0.218 282 P C 1.811 179.128 177.300 0.029 0.000 1.148 282 P CA 0.811 63.924 63.100 0.023 0.000 0.822 282 P CB 0.563 32.272 31.700 0.016 0.000 0.784 283 I N -0.515 120.075 120.570 0.034 0.000 2.202 283 I HA -0.216 3.954 4.170 0.001 0.000 0.242 283 I C 2.682 178.839 176.117 0.067 0.000 1.091 283 I CA 1.278 62.601 61.300 0.039 0.000 1.368 283 I CB -0.975 37.043 38.000 0.031 0.000 1.058 283 I HN 0.024 nan 8.210 nan 0.000 0.410 284 C N 0.946 120.299 119.300 0.087 0.000 2.429 284 C HA -0.140 4.321 4.460 0.001 0.000 0.277 284 C C 3.232 178.326 174.990 0.173 0.000 1.262 284 C CA 0.958 60.075 59.018 0.165 0.000 1.733 284 C CB -1.201 26.634 27.740 0.158 0.000 2.010 284 C HN 0.603 nan 8.230 nan 0.000 0.483 285 A N 0.080 122.945 122.820 0.075 0.000 1.883 285 A HA -0.168 4.153 4.320 0.001 0.000 0.217 285 A C 2.033 179.609 177.584 -0.013 0.000 1.186 285 A CA 1.746 53.785 52.037 0.002 0.000 0.624 285 A CB -0.700 18.300 19.000 -0.000 0.000 0.822 285 A HN 0.484 nan 8.150 nan 0.000 0.444 286 L N -0.093 121.140 121.223 0.018 0.000 2.083 286 L HA -0.193 4.148 4.340 0.001 0.000 0.209 286 L C 2.471 179.357 176.870 0.026 0.000 1.083 286 L CA 2.194 57.042 54.840 0.012 0.000 0.752 286 L CB -0.780 41.290 42.059 0.017 0.000 0.899 286 L HN 0.517 nan 8.230 nan 0.000 0.433 287 Q N -0.886 118.963 119.800 0.082 0.000 2.050 287 Q HA -0.202 4.139 4.340 0.001 0.000 0.202 287 Q C 2.287 178.363 176.000 0.128 0.000 0.980 287 Q CA 1.740 57.634 55.803 0.151 0.000 0.840 287 Q CB -0.402 28.497 28.738 0.269 0.000 0.898 287 Q HN 0.677 nan 8.270 nan 0.000 0.424 288 A N 1.274 124.043 122.820 -0.085 0.000 1.873 288 A HA -0.236 4.085 4.320 0.001 0.000 0.218 288 A C 2.323 179.833 177.584 -0.123 0.000 1.193 288 A CA 1.952 53.711 52.037 -0.463 0.000 0.629 288 A CB -1.023 17.491 19.000 -0.810 0.000 0.826 288 A HN 0.434 nan 8.150 nan 0.000 0.447 289 A N -1.262 121.503 122.820 -0.092 0.000 1.902 289 A HA -0.120 4.201 4.320 0.001 0.000 0.217 289 A C 2.140 179.677 177.584 -0.079 0.000 1.181 289 A CA 2.004 54.001 52.037 -0.066 0.000 0.623 289 A CB -0.477 18.495 19.000 -0.046 0.000 0.818 289 A HN 0.434 nan 8.150 nan 0.000 0.443 290 M N 0.097 119.667 119.600 -0.051 0.000 2.279 290 M HA -0.098 4.383 4.480 0.001 0.000 0.264 290 M C 0.677 176.923 176.300 -0.091 0.000 1.062 290 M CA 1.128 56.398 55.300 -0.050 0.000 1.099 290 M CB -1.246 31.347 32.600 -0.012 0.000 1.394 290 M HN 0.306 nan 8.290 nan 0.000 0.426 291 D N -0.440 119.890 120.400 -0.117 0.000 2.349 291 D HA 0.174 4.815 4.640 0.001 0.000 0.224 291 D C 1.442 177.384 176.300 -0.596 0.000 1.029 291 D CA 0.881 54.742 54.000 -0.232 0.000 0.879 291 D CB 0.200 40.982 40.800 -0.029 0.000 0.906 291 D HN 0.534 nan 8.370 nan 0.000 0.528 292 G N 0.083 108.594 108.800 -0.482 0.000 2.148 292 G HA2 -0.219 3.742 3.960 0.001 0.000 0.203 292 G HA3 -0.219 3.742 3.960 0.001 0.000 0.203 292 G C -0.089 174.558 174.900 -0.422 0.000 0.993 292 G CA -0.613 44.219 45.100 -0.447 0.000 0.661 292 G HN 0.145 nan 8.290 nan 0.000 0.518 293 F N 1.280 121.181 119.950 -0.082 0.000 2.422 293 F HA 0.584 5.111 4.527 -0.000 0.000 0.333 293 F C 0.746 176.482 175.800 -0.105 0.000 1.095 293 F CA -1.610 56.330 58.000 -0.100 0.000 1.038 293 F CB 1.281 40.187 39.000 -0.156 0.000 1.156 293 F HN 0.102 nan 8.300 nan 0.000 0.483 294 E N 1.895 122.166 120.200 0.118 0.000 2.366 294 E HA 0.258 4.609 4.350 0.001 0.000 0.266 294 E C -1.197 175.406 176.600 0.005 0.000 1.015 294 E CA -0.209 56.212 56.400 0.035 0.000 0.906 294 E CB 0.779 30.494 29.700 0.024 0.000 0.979 294 E HN 0.407 nan 8.360 nan 0.000 0.443 295 V N 6.476 126.378 119.914 -0.020 0.000 2.350 295 V HA 0.258 4.379 4.120 0.001 0.000 0.276 295 V C 0.207 176.281 176.094 -0.033 0.000 1.028 295 V CA -0.387 61.886 62.300 -0.044 0.000 0.860 295 V CB 0.833 32.623 31.823 -0.056 0.000 0.990 295 V HN 0.533 nan 8.190 nan 0.000 0.453 296 V N 2.090 121.981 119.914 -0.038 0.000 3.141 296 V HA 0.867 4.988 4.120 0.001 0.000 0.312 296 V C 0.005 176.080 176.094 -0.032 0.000 1.157 296 V CA -0.639 61.643 62.300 -0.031 0.000 1.041 296 V CB 2.185 33.989 31.823 -0.032 0.000 1.071 296 V HN 0.786 nan 8.190 nan 0.000 0.441 297 T N -0.306 114.233 114.554 -0.024 0.000 2.909 297 T HA 0.486 4.837 4.350 0.001 0.000 0.286 297 T C 0.703 175.373 174.700 -0.049 0.000 1.002 297 T CA -0.112 61.973 62.100 -0.025 0.000 1.074 297 T CB 1.499 70.368 68.868 0.001 0.000 0.984 297 T HN 0.939 nan 8.240 nan 0.000 0.495 298 L N 1.266 122.430 121.223 -0.097 0.000 2.141 298 L HA 0.038 4.379 4.340 0.001 0.000 0.209 298 L C 1.880 178.681 176.870 -0.115 0.000 1.094 298 L CA 1.784 56.509 54.840 -0.193 0.000 0.763 298 L CB -1.023 40.780 42.059 -0.426 0.000 0.908 298 L HN 0.734 nan 8.230 nan 0.000 0.437 299 D N 0.085 120.494 120.400 0.015 0.000 2.133 299 D HA -0.219 4.422 4.640 0.001 0.000 0.192 299 D C 1.683 178.015 176.300 0.052 0.000 1.001 299 D CA 1.784 55.856 54.000 0.121 0.000 0.844 299 D CB -0.153 40.714 40.800 0.111 0.000 0.944 299 D HN 0.441 nan 8.370 nan 0.000 0.447 300 D N -0.419 119.990 120.400 0.015 0.000 2.183 300 D HA 0.040 4.681 4.640 0.001 0.000 0.205 300 D C 1.814 178.108 176.300 -0.010 0.000 0.962 300 D CA 1.043 55.045 54.000 0.004 0.000 0.849 300 D CB -0.147 40.653 40.800 -0.001 0.000 0.978 300 D HN 0.176 nan 8.370 nan 0.000 0.488 301 A N 0.513 123.317 122.820 -0.026 0.000 2.147 301 A HA 0.377 4.698 4.320 0.001 0.000 0.211 301 A C 2.129 179.689 177.584 -0.040 0.000 1.160 301 A CA 0.941 52.957 52.037 -0.035 0.000 0.781 301 A CB -0.144 18.828 19.000 -0.046 0.000 0.842 301 A HN 0.146 nan 8.150 nan 0.000 0.475 302 A N 0.878 123.674 122.820 -0.041 0.000 1.917 302 A HA -0.172 4.149 4.320 0.001 0.000 0.219 302 A C 2.452 180.015 177.584 -0.034 0.000 1.182 302 A CA 2.350 54.362 52.037 -0.042 0.000 0.633 302 A CB -0.901 18.097 19.000 -0.005 0.000 0.819 302 A HN 1.038 nan 8.150 nan 0.000 0.448 303 S N -1.007 114.678 115.700 -0.026 0.000 2.481 303 S HA -0.065 4.406 4.470 0.001 0.000 0.231 303 S C 1.453 176.032 174.600 -0.035 0.000 0.996 303 S CA 1.599 59.779 58.200 -0.033 0.000 0.942 303 S CB -0.699 62.486 63.200 -0.025 0.000 0.768 303 S HN 0.813 nan 8.310 nan 0.000 0.520 304 T N -1.743 112.792 114.554 -0.031 0.000 3.040 304 T HA 0.654 5.005 4.350 0.001 0.000 0.266 304 T C 0.536 175.217 174.700 -0.030 0.000 1.005 304 T CA 0.102 62.185 62.100 -0.029 0.000 0.906 304 T CB 0.131 68.986 68.868 -0.022 0.000 1.082 304 T HN 0.500 nan 8.240 nan 0.000 0.531 305 A N 1.375 124.173 122.820 -0.036 0.000 2.366 305 A HA 0.462 4.782 4.320 0.001 0.000 0.249 305 A C 0.806 178.369 177.584 -0.036 0.000 1.084 305 A CA -0.274 51.741 52.037 -0.037 0.000 0.794 305 A CB 0.305 19.277 19.000 -0.046 0.000 1.034 305 A HN 0.342 nan 8.150 nan 0.000 0.491 306 D N -0.081 120.300 120.400 -0.032 0.000 2.431 306 D HA 0.209 4.850 4.640 0.001 0.000 0.227 306 D C -0.021 176.260 176.300 -0.031 0.000 1.030 306 D CA 0.970 54.952 54.000 -0.030 0.000 0.897 306 D CB 0.411 41.197 40.800 -0.023 0.000 1.058 306 D HN 0.488 nan 8.370 nan 0.000 0.500 307 I N 1.221 121.772 120.570 -0.032 0.000 2.582 307 I HA 0.275 4.446 4.170 0.001 0.000 0.292 307 I C -1.031 175.063 176.117 -0.038 0.000 1.066 307 I CA -0.831 60.450 61.300 -0.032 0.000 1.053 307 I CB 3.188 41.171 38.000 -0.028 0.000 1.241 307 I HN -0.388 nan 8.210 nan 0.000 0.421 308 V N 6.495 126.387 119.914 -0.037 0.000 2.525 308 V HA 0.524 4.645 4.120 0.001 0.000 0.299 308 V C -0.579 175.497 176.094 -0.030 0.000 1.034 308 V CA -0.624 61.651 62.300 -0.042 0.000 0.863 308 V CB 2.294 34.088 31.823 -0.049 0.000 0.999 308 V HN 0.414 nan 8.190 nan 0.000 0.423 309 V N 3.129 123.025 119.914 -0.031 0.000 2.638 309 V HA 0.574 4.695 4.120 0.001 0.000 0.306 309 V C -0.092 175.994 176.094 -0.013 0.000 1.052 309 V CA -0.383 61.907 62.300 -0.017 0.000 0.885 309 V CB 2.380 34.192 31.823 -0.018 0.000 0.999 309 V HN 0.883 nan 8.190 nan 0.000 0.424 310 T N 1.891 116.447 114.554 0.004 0.000 2.859 310 T HA 0.564 4.915 4.350 0.001 0.000 0.281 310 T C 0.406 175.120 174.700 0.024 0.000 1.005 310 T CA 0.372 62.481 62.100 0.015 0.000 1.025 310 T CB 1.187 70.072 68.868 0.029 0.000 0.977 310 T HN 1.012 nan 8.240 nan 0.000 0.458 311 T N -0.159 114.411 114.554 0.027 0.000 3.460 311 T HA 0.154 4.505 4.350 0.001 0.000 0.304 311 T C 1.343 176.065 174.700 0.037 0.000 0.991 311 T CA 0.225 62.342 62.100 0.027 0.000 0.975 311 T CB -0.324 68.551 68.868 0.012 0.000 1.196 311 T HN 0.632 nan 8.240 nan 0.000 0.490 312 T N -2.158 112.426 114.554 0.050 0.000 3.031 312 T HA 0.416 4.767 4.350 0.001 0.000 0.254 312 T C 2.196 176.937 174.700 0.069 0.000 1.060 312 T CA 1.108 63.242 62.100 0.056 0.000 1.135 312 T CB -0.558 68.345 68.868 0.059 0.000 0.896 312 T HN 1.248 nan 8.240 nan 0.000 0.472 313 G N 1.569 110.420 108.800 0.085 0.000 2.184 313 G HA2 -0.287 3.674 3.960 0.001 0.000 0.264 313 G HA3 -0.287 3.674 3.960 0.001 0.000 0.264 313 G C 0.225 175.203 174.900 0.130 0.000 0.975 313 G CA 0.366 45.531 45.100 0.108 0.000 0.642 313 G HN 0.763 nan 8.290 nan 0.000 0.536 314 N N 0.742 119.508 118.700 0.110 0.000 2.514 314 N HA 0.630 5.371 4.740 0.001 0.000 0.299 314 N C 0.359 175.938 175.510 0.116 0.000 1.292 314 N CA 0.377 53.491 53.050 0.107 0.000 0.963 314 N CB 0.694 39.231 38.487 0.083 0.000 1.124 314 N HN 0.668 nan 8.380 nan 0.000 0.580 315 K N -0.986 119.473 120.400 0.099 0.000 2.482 315 K HA 0.368 4.689 4.320 0.001 0.000 0.257 315 K C -1.187 175.464 176.600 0.085 0.000 0.969 315 K CA -0.588 55.756 56.287 0.095 0.000 0.842 315 K CB 1.425 33.976 32.500 0.085 0.000 1.359 315 K HN 0.344 nan 8.250 nan 0.000 0.441 316 D N 0.729 121.181 120.400 0.086 0.000 2.772 316 D HA -0.133 4.507 4.640 0.001 0.000 0.233 316 D C 0.867 177.235 176.300 0.113 0.000 1.143 316 D CA 0.737 54.790 54.000 0.089 0.000 0.700 316 D CB -1.280 39.562 40.800 0.069 0.000 1.076 316 D HN 0.386 nan 8.370 nan 0.000 0.430 317 V N -0.407 119.574 119.914 0.112 0.000 2.346 317 V HA -0.046 4.075 4.120 0.001 0.000 0.244 317 V C 1.563 177.746 176.094 0.149 0.000 1.037 317 V CA 0.978 63.343 62.300 0.109 0.000 1.029 317 V CB 0.187 32.051 31.823 0.068 0.000 0.663 317 V HN 0.265 nan 8.190 nan 0.000 0.454 318 I N 1.968 122.628 120.570 0.150 0.000 2.307 318 I HA 0.254 4.424 4.170 0.001 0.000 0.287 318 I C 0.533 176.819 176.117 0.282 0.000 1.054 318 I CA -0.068 61.367 61.300 0.226 0.000 1.218 318 I CB 1.113 39.176 38.000 0.105 0.000 1.398 318 I HN 0.312 nan 8.210 nan 0.000 0.475 319 T N 2.018 116.817 114.554 0.408 0.000 2.897 319 T HA 0.276 4.627 4.350 0.001 0.000 0.278 319 T C 1.127 175.866 174.700 0.066 0.000 0.981 319 T CA -0.647 61.510 62.100 0.094 0.000 0.973 319 T CB 1.729 70.530 68.868 -0.111 0.000 1.092 319 T HN 0.349 nan 8.240 nan 0.000 0.543 320 I N 0.888 121.490 120.570 0.054 0.000 2.248 320 I HA -0.140 4.031 4.170 0.001 0.000 0.248 320 I C 1.734 177.892 176.117 0.068 0.000 1.107 320 I CA 1.583 62.947 61.300 0.107 0.000 1.373 320 I CB -0.811 37.246 38.000 0.095 0.000 1.055 320 I HN 0.669 nan 8.210 nan 0.000 0.418 321 D N -0.675 119.689 120.400 -0.060 0.000 2.144 321 D HA -0.196 4.445 4.640 0.001 0.000 0.200 321 D C 2.030 178.278 176.300 -0.087 0.000 0.978 321 D CA 1.651 55.590 54.000 -0.101 0.000 0.833 321 D CB -0.402 40.289 40.800 -0.183 0.000 0.961 321 D HN 0.570 nan 8.370 nan 0.000 0.470 322 H N -0.018 119.059 119.070 0.013 0.000 2.357 322 H HA 0.046 4.603 4.556 0.001 0.000 0.301 322 H C 2.231 177.531 175.328 -0.048 0.000 1.082 322 H CA 0.794 56.834 56.048 -0.013 0.000 1.342 322 H CB 0.023 29.785 29.762 -0.001 0.000 1.389 322 H HN 0.024 nan 8.280 nan 0.000 0.511 323 M N -0.030 119.628 119.600 0.097 0.000 2.229 323 M HA -0.132 4.349 4.480 0.001 0.000 0.264 323 M C 2.225 178.322 176.300 -0.339 0.000 1.063 323 M CA 1.190 56.481 55.300 -0.015 0.000 1.114 323 M CB 0.000 32.706 32.600 0.176 0.000 1.387 323 M HN 0.167 nan 8.290 nan 0.000 0.420 324 R N 0.281 120.640 120.500 -0.235 0.000 2.096 324 R HA -0.129 4.212 4.340 0.001 0.000 0.235 324 R C 1.923 178.060 176.300 -0.271 0.000 1.127 324 R CA 1.303 57.194 56.100 -0.349 0.000 0.968 324 R CB -0.009 30.259 30.300 -0.052 0.000 0.861 324 R HN 0.353 nan 8.270 nan 0.000 0.440 325 K N -0.452 119.862 120.400 -0.143 0.000 2.243 325 K HA 0.050 4.371 4.320 0.001 0.000 0.201 325 K C 0.748 177.282 176.600 -0.110 0.000 1.051 325 K CA 0.268 56.500 56.287 -0.092 0.000 0.970 325 K CB 0.121 32.607 32.500 -0.023 0.000 0.755 325 K HN 0.102 nan 8.250 nan 0.000 0.465 326 M N 2.272 121.790 119.600 -0.137 0.000 2.245 326 M HA -0.055 4.426 4.480 0.001 0.000 0.312 326 M C 0.397 176.616 176.300 -0.134 0.000 1.070 326 M CA 0.530 55.758 55.300 -0.120 0.000 1.162 326 M CB 0.263 32.790 32.600 -0.122 0.000 1.448 326 M HN 0.024 nan 8.290 nan 0.000 0.446 327 K N 0.825 121.169 120.400 -0.094 0.000 2.098 327 K HA 0.238 4.559 4.320 0.001 0.000 0.257 327 K C -0.703 175.850 176.600 -0.079 0.000 0.999 327 K CA -0.900 55.339 56.287 -0.080 0.000 0.924 327 K CB 0.548 33.015 32.500 -0.055 0.000 1.028 327 K HN 0.485 nan 8.250 nan 0.000 0.466 328 D N 2.012 122.373 120.400 -0.064 0.000 2.586 328 D HA -0.130 4.511 4.640 0.001 0.000 0.234 328 D C 0.293 176.569 176.300 -0.040 0.000 1.132 328 D CA 0.907 54.878 54.000 -0.048 0.000 0.860 328 D CB 0.224 41.005 40.800 -0.032 0.000 1.159 328 D HN 0.682 nan 8.370 nan 0.000 0.490 329 M N 1.333 120.910 119.600 -0.038 0.000 2.970 329 M HA -0.238 4.243 4.480 0.001 0.000 0.202 329 M C 0.247 176.525 176.300 -0.037 0.000 0.601 329 M CA 0.190 55.470 55.300 -0.033 0.000 0.767 329 M CB -2.866 29.719 32.600 -0.025 0.000 2.747 329 M HN 0.592 nan 8.290 nan 0.000 0.312 330 C N 2.176 121.448 119.300 -0.045 0.000 2.563 330 C HA 0.196 4.657 4.460 0.001 0.000 0.411 330 C C 1.093 176.058 174.990 -0.041 0.000 1.386 330 C CA -0.028 58.963 59.018 -0.045 0.000 1.703 330 C CB -0.546 27.160 27.740 -0.056 0.000 2.596 330 C HN 0.342 nan 8.230 nan 0.000 0.605 331 I N 6.115 126.663 120.570 -0.036 0.000 2.353 331 I HA 0.413 4.584 4.170 0.001 0.000 0.293 331 I C -0.228 175.871 176.117 -0.029 0.000 0.992 331 I CA -0.074 61.206 61.300 -0.033 0.000 1.268 331 I CB 1.321 39.305 38.000 -0.027 0.000 1.387 331 I HN 0.350 nan 8.210 nan 0.000 0.478 332 V N 5.368 125.265 119.914 -0.027 0.000 2.531 332 V HA 0.849 4.970 4.120 0.001 0.000 0.301 332 V C 0.220 176.310 176.094 -0.007 0.000 1.034 332 V CA -0.393 61.897 62.300 -0.016 0.000 0.865 332 V CB 1.453 33.271 31.823 -0.009 0.000 0.995 332 V HN 0.931 nan 8.190 nan 0.000 0.424 333 G N 3.010 111.811 108.800 0.002 0.000 2.695 333 G HA2 0.644 4.605 3.960 0.001 0.000 0.290 333 G HA3 0.644 4.605 3.960 0.001 0.000 0.290 333 G C -1.770 173.143 174.900 0.022 0.000 1.410 333 G CA -0.787 44.321 45.100 0.013 0.000 0.844 333 G HN 0.712 nan 8.290 nan 0.000 0.478 334 N N -0.864 117.855 118.700 0.032 0.000 2.260 334 N HA 0.474 5.215 4.740 0.001 0.000 0.293 334 N C -0.411 175.117 175.510 0.030 0.000 1.058 334 N CA -0.780 52.292 53.050 0.037 0.000 0.824 334 N CB 2.094 40.615 38.487 0.056 0.000 1.551 334 N HN 0.376 nan 8.380 nan 0.000 0.475 335 I N 1.358 121.944 120.570 0.026 0.000 4.147 335 I HA 0.454 4.625 4.170 0.001 0.000 0.329 335 I C 0.758 176.891 176.117 0.027 0.000 1.424 335 I CA -0.385 60.928 61.300 0.021 0.000 1.127 335 I CB -0.040 37.974 38.000 0.023 0.000 1.128 335 I HN 0.663 nan 8.210 nan 0.000 0.417 336 G N -0.635 108.189 108.800 0.039 0.000 2.653 336 G HA2 -0.098 3.862 3.960 0.001 0.000 0.265 336 G HA3 -0.098 3.862 3.960 0.001 0.000 0.265 336 G C 0.380 175.304 174.900 0.039 0.000 1.237 336 G CA 0.026 45.158 45.100 0.054 0.000 0.946 336 G HN 0.430 nan 8.290 nan 0.000 0.522 337 H N -1.260 117.763 119.070 -0.078 0.000 2.462 337 H HA 0.181 4.738 4.556 0.001 0.000 0.292 337 H C -0.100 175.063 175.328 -0.275 0.000 1.049 337 H CA 0.814 56.723 56.048 -0.232 0.000 1.334 337 H CB 0.032 29.542 29.762 -0.420 0.000 1.404 337 H HN 0.180 nan 8.280 nan 0.000 0.544 338 F N 0.184 120.154 119.950 0.033 0.000 2.561 338 F HA 0.166 4.694 4.527 0.001 0.000 0.321 338 F C 0.662 176.465 175.800 0.005 0.000 1.065 338 F CA -1.619 56.377 58.000 -0.007 0.000 0.934 338 F CB 1.388 40.438 39.000 0.082 0.000 1.215 338 F HN 0.136 nan 8.300 nan 0.000 0.471 339 D N -0.500 120.039 120.400 0.232 0.000 2.323 339 D HA -0.079 4.562 4.640 0.001 0.000 0.239 339 D C 0.292 176.663 176.300 0.118 0.000 1.129 339 D CA 0.294 54.375 54.000 0.135 0.000 0.865 339 D CB -0.903 39.954 40.800 0.096 0.000 0.913 339 D HN 0.827 nan 8.370 nan 0.000 0.517 340 N N -0.492 118.288 118.700 0.133 0.000 2.205 340 N HA 0.002 4.743 4.740 0.001 0.000 0.201 340 N C 0.943 176.517 175.510 0.106 0.000 1.128 340 N CA -0.471 52.637 53.050 0.098 0.000 0.867 340 N CB 0.157 38.681 38.487 0.061 0.000 0.996 340 N HN 0.027 nan 8.380 nan 0.000 0.503 341 E N 0.998 121.271 120.200 0.121 0.000 2.110 341 E HA -0.044 4.306 4.350 0.001 0.000 0.193 341 E C 0.367 177.027 176.600 0.099 0.000 0.988 341 E CA 0.781 57.245 56.400 0.107 0.000 0.804 341 E CB 0.225 29.985 29.700 0.100 0.000 0.745 341 E HN 0.509 nan 8.360 nan 0.000 0.458 342 I N 1.447 122.077 120.570 0.099 0.000 2.392 342 I HA 0.052 4.223 4.170 0.001 0.000 0.295 342 I C 0.451 176.631 176.117 0.105 0.000 0.985 342 I CA -0.303 61.059 61.300 0.102 0.000 1.221 342 I CB 1.424 39.481 38.000 0.095 0.000 1.366 342 I HN -0.181 nan 8.210 nan 0.000 0.467 343 Q N 4.194 124.058 119.800 0.108 0.000 3.223 343 Q HA 0.068 4.409 4.340 0.001 0.000 0.299 343 Q C 1.108 177.178 176.000 0.116 0.000 1.385 343 Q CA -0.241 55.621 55.803 0.099 0.000 0.942 343 Q CB 0.328 29.119 28.738 0.088 0.000 1.748 343 Q HN 0.648 nan 8.270 nan 0.000 0.523 344 V N 0.342 120.334 119.914 0.130 0.000 2.343 344 V HA -0.337 3.784 4.120 0.001 0.000 0.247 344 V C 2.188 178.396 176.094 0.191 0.000 1.051 344 V CA 2.161 64.573 62.300 0.185 0.000 1.036 344 V CB -0.665 31.285 31.823 0.211 0.000 0.654 344 V HN 0.715 nan 8.190 nan 0.000 0.451 345 A N 0.195 123.087 122.820 0.119 0.000 1.940 345 A HA -0.159 4.161 4.320 0.001 0.000 0.219 345 A C 2.356 179.987 177.584 0.078 0.000 1.176 345 A CA 2.053 54.138 52.037 0.080 0.000 0.631 345 A CB -0.747 18.277 19.000 0.040 0.000 0.814 345 A HN 0.625 nan 8.150 nan 0.000 0.446 346 A N -1.373 121.495 122.820 0.080 0.000 2.172 346 A HA 0.137 4.457 4.320 0.001 0.000 0.216 346 A C 1.665 179.285 177.584 0.061 0.000 1.154 346 A CA 1.242 53.316 52.037 0.061 0.000 0.701 346 A CB -0.299 18.738 19.000 0.061 0.000 0.789 346 A HN 0.373 nan 8.150 nan 0.000 0.465 347 L N -0.882 120.416 121.223 0.125 0.000 2.529 347 L HA 0.151 4.492 4.340 0.001 0.000 0.223 347 L C 2.062 179.130 176.870 0.328 0.000 1.113 347 L CA 0.673 55.605 54.840 0.153 0.000 0.861 347 L CB -0.497 41.684 42.059 0.204 0.000 1.012 347 L HN 0.205 nan 8.230 nan 0.000 0.461 348 R N -0.034 120.594 120.500 0.213 0.000 2.237 348 R HA -0.031 4.310 4.340 0.001 0.000 0.219 348 R C 0.981 177.288 176.300 0.013 0.000 1.080 348 R CA 0.679 56.822 56.100 0.072 0.000 0.995 348 R CB -0.665 29.602 30.300 -0.055 0.000 0.875 348 R HN 0.501 nan 8.270 nan 0.000 0.462 349 N N -0.378 118.345 118.700 0.038 0.000 2.280 349 N HA 0.121 4.862 4.740 0.001 0.000 0.192 349 N C 0.048 175.575 175.510 0.028 0.000 1.109 349 N CA -0.072 52.983 53.050 0.008 0.000 0.855 349 N CB 0.450 38.932 38.487 -0.009 0.000 0.974 349 N HN -0.012 nan 8.380 nan 0.000 0.482 350 L N 0.690 121.960 121.223 0.078 0.000 2.439 350 L HA 0.230 4.570 4.340 0.001 0.000 0.259 350 L C 0.759 177.746 176.870 0.194 0.000 1.129 350 L CA -0.804 54.059 54.840 0.038 0.000 0.803 350 L CB 0.720 42.691 42.059 -0.148 0.000 1.161 350 L HN 0.071 nan 8.230 nan 0.000 0.462 351 K N 1.117 121.582 120.400 0.108 0.000 2.378 351 K HA 0.066 4.387 4.320 0.001 0.000 0.288 351 K C -1.552 175.181 176.600 0.222 0.000 1.057 351 K CA -0.260 56.116 56.287 0.149 0.000 0.971 351 K CB 0.339 32.882 32.500 0.072 0.000 0.975 351 K HN 0.268 nan 8.250 nan 0.000 0.475 352 W N 2.716 124.003 121.300 -0.021 0.000 2.469 352 W HA 0.268 4.929 4.660 0.001 0.000 0.320 352 W C -0.377 176.141 176.519 -0.002 0.000 1.086 352 W CA -0.512 56.828 57.345 -0.009 0.000 1.211 352 W CB 1.931 31.386 29.460 -0.008 0.000 1.298 352 W HN 0.378 nan 8.180 nan 0.000 0.525 353 T N 3.598 118.259 114.554 0.179 0.000 2.833 353 T HA 0.137 4.488 4.350 0.001 0.000 0.297 353 T C -0.141 174.624 174.700 0.109 0.000 1.015 353 T CA -0.813 61.359 62.100 0.120 0.000 0.963 353 T CB 0.543 69.448 68.868 0.061 0.000 0.955 353 T HN 0.327 nan 8.240 nan 0.000 0.449 354 N N 2.954 121.726 118.700 0.121 0.000 2.468 354 N HA 0.040 4.781 4.740 0.001 0.000 0.265 354 N C 0.873 176.411 175.510 0.046 0.000 1.199 354 N CA -0.015 53.089 53.050 0.091 0.000 0.928 354 N CB 0.988 39.526 38.487 0.084 0.000 1.059 354 N HN 0.253 nan 8.380 nan 0.000 0.467 355 V N 3.969 123.899 119.914 0.027 0.000 2.500 355 V HA 0.003 4.124 4.120 0.001 0.000 0.243 355 V C 0.610 176.708 176.094 0.007 0.000 1.039 355 V CA 1.284 63.591 62.300 0.011 0.000 1.053 355 V CB -0.410 31.412 31.823 -0.002 0.000 0.695 355 V HN 0.876 nan 8.190 nan 0.000 0.463 356 K N -1.373 119.028 120.400 0.002 0.000 2.842 356 K HA 0.307 4.627 4.320 0.001 0.000 0.293 356 K C -3.361 173.226 176.600 -0.022 0.000 1.068 356 K CA -1.545 54.739 56.287 -0.004 0.000 0.827 356 K CB 0.670 33.167 32.500 -0.006 0.000 1.524 356 K HN -0.217 nan 8.250 nan 0.000 0.368 357 P HA 0.004 nan 4.420 nan 0.000 0.260 357 P C -0.960 176.267 177.300 -0.122 0.000 1.172 357 P CA 0.812 63.869 63.100 -0.072 0.000 0.760 357 P CB 0.375 32.045 31.700 -0.049 0.000 0.773 358 Q N -0.626 119.049 119.800 -0.208 0.000 2.460 358 Q HA -0.138 4.203 4.340 0.001 0.000 0.248 358 Q C -0.700 175.229 176.000 -0.119 0.000 0.847 358 Q CA 0.962 56.609 55.803 -0.259 0.000 1.214 358 Q CB -2.167 26.394 28.738 -0.295 0.000 1.523 358 Q HN 0.270 nan 8.270 nan 0.000 0.602 359 V N 0.919 120.792 119.914 -0.069 0.000 2.482 359 V HA 0.494 4.615 4.120 0.001 0.000 0.295 359 V C -0.410 175.674 176.094 -0.017 0.000 1.026 359 V CA -0.735 61.541 62.300 -0.040 0.000 0.856 359 V CB 2.065 33.868 31.823 -0.034 0.000 1.001 359 V HN 0.114 nan 8.190 nan 0.000 0.424 360 D N 3.944 124.323 120.400 -0.034 0.000 2.646 360 D HA 0.446 5.087 4.640 0.001 0.000 0.245 360 D C -1.077 175.146 176.300 -0.130 0.000 1.099 360 D CA -0.552 53.424 54.000 -0.040 0.000 0.849 360 D CB 3.336 44.141 40.800 0.009 0.000 1.448 360 D HN 0.258 nan 8.370 nan 0.000 0.489 361 L N 2.469 123.635 121.223 -0.095 0.000 2.264 361 L HA 0.429 4.770 4.340 0.001 0.000 0.289 361 L C -0.642 176.113 176.870 -0.192 0.000 1.044 361 L CA -0.272 54.502 54.840 -0.110 0.000 0.807 361 L CB 0.771 42.805 42.059 -0.043 0.000 1.192 361 L HN 0.309 nan 8.230 nan 0.000 0.425 362 I N 4.130 124.547 120.570 -0.255 0.000 2.389 362 I HA 0.342 4.513 4.170 0.001 0.000 0.288 362 I C -0.184 175.884 176.117 -0.083 0.000 0.999 362 I CA -0.395 60.697 61.300 -0.346 0.000 1.129 362 I CB 1.724 39.353 38.000 -0.618 0.000 1.288 362 I HN 0.550 nan 8.210 nan 0.000 0.444 363 E N 6.115 126.286 120.200 -0.049 0.000 2.151 363 E HA 0.450 4.801 4.350 0.001 0.000 0.275 363 E C -1.139 175.497 176.600 0.060 0.000 0.936 363 E CA -0.571 55.868 56.400 0.065 0.000 0.777 363 E CB 1.111 30.837 29.700 0.043 0.000 1.108 363 E HN 0.337 nan 8.360 nan 0.000 0.401 364 F N 4.017 123.953 119.950 -0.024 0.000 2.375 364 F HA 0.229 4.757 4.527 0.001 0.000 0.313 364 F C -1.190 174.612 175.800 0.004 0.000 1.176 364 F CA -1.760 56.236 58.000 -0.006 0.000 1.142 364 F CB 0.481 39.475 39.000 -0.010 0.000 1.275 364 F HN 0.537 nan 8.300 nan 0.000 0.544 365 P HA -0.206 nan 4.420 nan 0.000 0.216 365 P C 0.806 178.163 177.300 0.096 0.000 1.153 365 P CA 1.699 64.857 63.100 0.097 0.000 0.858 365 P CB -0.084 31.668 31.700 0.087 0.000 0.789 366 D N -1.833 118.638 120.400 0.118 0.000 2.378 366 D HA -0.005 4.636 4.640 0.001 0.000 0.227 366 D C 1.409 177.746 176.300 0.062 0.000 1.012 366 D CA 1.005 55.049 54.000 0.073 0.000 0.905 366 D CB -0.718 40.114 40.800 0.053 0.000 0.895 366 D HN 0.299 nan 8.370 nan 0.000 0.532 367 G N 0.808 109.658 108.800 0.083 0.000 2.234 367 G HA2 -0.302 3.659 3.960 0.001 0.000 0.235 367 G HA3 -0.302 3.659 3.960 0.001 0.000 0.235 367 G C 0.265 175.202 174.900 0.061 0.000 0.997 367 G CA 0.154 45.291 45.100 0.062 0.000 0.623 367 G HN 0.563 nan 8.290 nan 0.000 0.514 368 K N 1.362 121.798 120.400 0.060 0.000 2.412 368 K HA 0.365 4.686 4.320 0.001 0.000 0.281 368 K C 0.313 176.954 176.600 0.067 0.000 1.027 368 K CA -0.059 56.237 56.287 0.015 0.000 0.989 368 K CB 0.177 32.630 32.500 -0.079 0.000 0.935 368 K HN 0.415 nan 8.250 nan 0.000 0.475 369 R N 3.762 124.279 120.500 0.028 0.000 2.604 369 R HA 0.509 4.850 4.340 0.001 0.000 0.287 369 R C -0.599 175.702 176.300 0.001 0.000 0.970 369 R CA -0.763 55.360 56.100 0.037 0.000 0.946 369 R CB 1.232 31.537 30.300 0.009 0.000 1.127 369 R HN 0.466 nan 8.270 nan 0.000 0.473 370 L N 3.108 124.333 121.223 0.003 0.000 2.354 370 L HA 0.566 4.907 4.340 0.001 0.000 0.269 370 L C -0.473 176.354 176.870 -0.072 0.000 1.005 370 L CA -0.955 53.866 54.840 -0.033 0.000 0.819 370 L CB 2.098 44.154 42.059 -0.006 0.000 1.311 370 L HN 0.483 nan 8.230 nan 0.000 0.423 371 I N 3.521 124.051 120.570 -0.066 0.000 2.306 371 I HA 0.222 4.393 4.170 0.001 0.000 0.288 371 I C -0.575 175.493 176.117 -0.082 0.000 1.036 371 I CA -0.476 60.778 61.300 -0.076 0.000 1.221 371 I CB 1.516 39.485 38.000 -0.050 0.000 1.385 371 I HN 0.277 nan 8.210 nan 0.000 0.472 372 L N 8.440 129.589 121.223 -0.123 0.000 2.289 372 L HA 0.537 4.878 4.340 0.001 0.000 0.285 372 L C -0.808 176.025 176.870 -0.062 0.000 1.049 372 L CA -0.062 54.715 54.840 -0.105 0.000 0.804 372 L CB 1.042 42.985 42.059 -0.193 0.000 1.195 372 L HN 0.414 nan 8.230 nan 0.000 0.428 373 L N 4.971 126.178 121.223 -0.026 0.000 2.307 373 L HA 0.407 4.748 4.340 0.001 0.000 0.282 373 L C 1.043 177.917 176.870 0.008 0.000 1.051 373 L CA -0.777 54.052 54.840 -0.018 0.000 0.804 373 L CB 1.429 43.480 42.059 -0.014 0.000 1.197 373 L HN 0.848 nan 8.230 nan 0.000 0.431 374 S N 1.462 117.142 115.700 -0.032 0.000 3.477 374 S HA -0.213 4.258 4.470 0.001 0.000 0.357 374 S C 0.667 175.357 174.600 0.150 0.000 1.083 374 S CA 1.208 59.382 58.200 -0.043 0.000 1.042 374 S CB -1.310 61.918 63.200 0.047 0.000 0.911 374 S HN 0.929 nan 8.310 nan 0.000 0.490 375 E N -1.698 118.602 120.200 0.166 0.000 2.494 375 E HA -0.292 4.059 4.350 0.001 0.000 0.249 375 E C 0.986 177.737 176.600 0.252 0.000 1.184 375 E CA 0.684 57.265 56.400 0.302 0.000 0.727 375 E CB -2.046 27.907 29.700 0.422 0.000 1.281 375 E HN 1.417 nan 8.360 nan 0.000 0.405 376 G N -0.407 108.495 108.800 0.171 0.000 2.175 376 G HA2 -0.346 3.615 3.960 0.001 0.000 0.244 376 G HA3 -0.346 3.615 3.960 0.001 0.000 0.244 376 G C 0.336 175.312 174.900 0.126 0.000 0.982 376 G CA 0.402 45.583 45.100 0.135 0.000 0.641 376 G HN 0.289 nan 8.290 nan 0.000 0.527 377 R N -0.666 119.928 120.500 0.158 0.000 2.549 377 R HA 0.636 4.977 4.340 0.001 0.000 0.259 377 R C 0.542 176.889 176.300 0.079 0.000 1.095 377 R CA -0.957 55.214 56.100 0.118 0.000 1.148 377 R CB 0.272 30.666 30.300 0.157 0.000 1.181 377 R HN 0.142 nan 8.270 nan 0.000 0.571 378 L N 3.094 124.329 121.223 0.019 0.000 2.791 378 L HA -0.061 4.280 4.340 0.001 0.000 0.276 378 L C 1.304 178.176 176.870 0.002 0.000 1.136 378 L CA 0.396 55.227 54.840 -0.015 0.000 1.008 378 L CB -0.785 41.222 42.059 -0.085 0.000 1.348 378 L HN 0.606 nan 8.230 nan 0.000 0.476 379 L N 1.188 122.418 121.223 0.012 0.000 2.201 379 L HA -0.068 4.272 4.340 0.001 0.000 0.212 379 L C 2.193 179.062 176.870 -0.001 0.000 1.105 379 L CA 1.376 56.224 54.840 0.012 0.000 0.775 379 L CB -0.882 41.184 42.059 0.012 0.000 0.913 379 L HN 0.719 nan 8.230 nan 0.000 0.440 380 N N 1.358 120.052 118.700 -0.010 0.000 2.120 380 N HA -0.220 4.521 4.740 0.001 0.000 0.188 380 N C 1.708 177.197 175.510 -0.036 0.000 1.024 380 N CA 2.200 55.245 53.050 -0.008 0.000 0.852 380 N CB -0.881 37.616 38.487 0.016 0.000 1.003 380 N HN 0.524 nan 8.380 nan 0.000 0.424 381 L N -0.239 120.931 121.223 -0.089 0.000 2.270 381 L HA 0.209 4.550 4.340 0.001 0.000 0.210 381 L C 2.569 179.427 176.870 -0.019 0.000 1.104 381 L CA 0.854 55.630 54.840 -0.108 0.000 0.804 381 L CB -0.351 41.545 42.059 -0.271 0.000 0.937 381 L HN 0.314 nan 8.230 nan 0.000 0.450 382 G N -0.196 108.610 108.800 0.011 0.000 2.395 382 G HA2 -0.193 3.768 3.960 0.001 0.000 0.214 382 G HA3 -0.193 3.768 3.960 0.001 0.000 0.214 382 G C 1.253 176.153 174.900 0.000 0.000 1.177 382 G CA 0.550 45.682 45.100 0.053 0.000 0.794 382 G HN 0.338 nan 8.290 nan 0.000 0.532 383 N N -0.204 118.491 118.700 -0.007 0.000 2.356 383 N HA 0.437 5.178 4.740 0.001 0.000 0.178 383 N C 0.999 176.514 175.510 0.008 0.000 1.075 383 N CA 0.513 53.556 53.050 -0.013 0.000 0.889 383 N CB 0.663 39.141 38.487 -0.015 0.000 0.999 383 N HN 0.426 nan 8.380 nan 0.000 0.464 384 A N -0.442 122.387 122.820 0.016 0.000 3.395 384 A HA 0.492 4.813 4.320 0.001 0.000 0.182 384 A C 0.483 178.087 177.584 0.035 0.000 0.937 384 A CA 0.257 52.313 52.037 0.031 0.000 1.147 384 A CB -0.185 18.836 19.000 0.034 0.000 1.734 384 A HN 0.139 nan 8.150 nan 0.000 0.684 385 T N -2.981 111.594 114.554 0.035 0.000 3.275 385 T HA 0.527 4.878 4.350 0.001 0.000 0.298 385 T C 0.949 175.649 174.700 0.001 0.000 0.988 385 T CA 1.202 63.320 62.100 0.029 0.000 0.936 385 T CB -0.341 68.563 68.868 0.059 0.000 1.159 385 T HN 2.535 nan 8.240 nan 0.000 0.519 386 G N 1.929 110.719 108.800 -0.016 0.000 2.693 386 G HA2 -0.147 3.814 3.960 0.001 0.000 0.226 386 G HA3 -0.147 3.814 3.960 0.001 0.000 0.226 386 G C -0.796 174.150 174.900 0.076 0.000 1.354 386 G CA -0.647 44.417 45.100 -0.059 0.000 0.873 386 G HN 0.699 nan 8.290 nan 0.000 0.562 387 H N 1.465 120.519 119.070 -0.027 0.000 2.790 387 H HA 0.432 4.989 4.556 0.001 0.000 0.358 387 H C -1.549 173.776 175.328 -0.004 0.000 1.103 387 H CA -0.663 55.378 56.048 -0.012 0.000 1.426 387 H CB -0.048 29.694 29.762 -0.033 0.000 1.424 387 H HN 0.407 nan 8.280 nan 0.000 0.599 388 P HA 0.041 nan 4.420 nan 0.000 0.270 388 P C 0.726 178.084 177.300 0.096 0.000 1.223 388 P CA -0.126 63.038 63.100 0.107 0.000 0.785 388 P CB 0.724 32.486 31.700 0.104 0.000 0.923 389 S N 0.540 116.295 115.700 0.093 0.000 2.374 389 S HA -0.224 4.247 4.470 0.001 0.000 0.227 389 S C 1.512 176.164 174.600 0.085 0.000 1.037 389 S CA 1.371 59.617 58.200 0.077 0.000 1.024 389 S CB -1.120 62.136 63.200 0.092 0.000 0.861 389 S HN 0.552 nan 8.310 nan 0.000 0.456 390 F N 1.611 121.567 119.950 0.010 0.000 2.069 390 F HA -0.153 4.374 4.527 0.001 0.000 0.298 390 F C 2.415 178.187 175.800 -0.046 0.000 1.113 390 F CA 1.463 59.472 58.000 0.015 0.000 1.214 390 F CB -0.549 38.460 39.000 0.014 0.000 0.978 390 F HN 0.032 nan 8.300 nan 0.000 0.474 391 V N 0.731 120.662 119.914 0.027 0.000 2.427 391 V HA -0.278 3.843 4.120 0.001 0.000 0.248 391 V C 2.175 178.137 176.094 -0.220 0.000 1.051 391 V CA 1.776 64.018 62.300 -0.096 0.000 1.048 391 V CB -0.274 31.578 31.823 0.049 0.000 0.666 391 V HN 0.368 nan 8.190 nan 0.000 0.456 392 M N -0.595 118.879 119.600 -0.210 0.000 2.296 392 M HA -0.070 4.411 4.480 0.001 0.000 0.265 392 M C 2.436 178.466 176.300 -0.450 0.000 1.064 392 M CA 1.843 56.866 55.300 -0.463 0.000 1.109 392 M CB -1.724 30.558 32.600 -0.530 0.000 1.396 392 M HN 0.492 nan 8.290 nan 0.000 0.430 393 S N 0.581 116.134 115.700 -0.245 0.000 2.382 393 S HA -0.074 4.397 4.470 0.001 0.000 0.228 393 S C 2.018 176.551 174.600 -0.111 0.000 1.027 393 S CA 1.385 59.546 58.200 -0.064 0.000 0.991 393 S CB -0.023 63.206 63.200 0.048 0.000 0.823 393 S HN 0.498 nan 8.310 nan 0.000 0.469 394 A N 0.738 123.264 122.820 -0.489 0.000 1.873 394 A HA 0.002 4.323 4.320 0.001 0.000 0.215 394 A C 2.434 179.888 177.584 -0.217 0.000 1.186 394 A CA 1.980 53.682 52.037 -0.558 0.000 0.616 394 A CB -1.203 17.337 19.000 -0.767 0.000 0.823 394 A HN 0.567 nan 8.150 nan 0.000 0.442 395 S N -0.495 115.084 115.700 -0.202 0.000 2.359 395 S HA -0.106 4.365 4.470 0.001 0.000 0.224 395 S C 1.577 176.271 174.600 0.156 0.000 1.035 395 S CA 1.467 59.624 58.200 -0.072 0.000 1.018 395 S CB -0.460 62.625 63.200 -0.192 0.000 0.876 395 S HN 0.514 nan 8.310 nan 0.000 0.448 396 F N 1.917 121.863 119.950 -0.006 0.000 2.456 396 F HA 0.073 4.601 4.527 0.001 0.000 0.298 396 F C 2.602 178.407 175.800 0.008 0.000 1.104 396 F CA 0.287 58.292 58.000 0.009 0.000 1.435 396 F CB -1.693 37.311 39.000 0.006 0.000 1.078 396 F HN 0.144 nan 8.300 nan 0.000 0.546 397 T N -0.272 114.399 114.554 0.194 0.000 2.857 397 T HA -0.130 4.220 4.350 0.001 0.000 0.266 397 T C 1.926 176.678 174.700 0.087 0.000 1.048 397 T CA 1.027 63.203 62.100 0.126 0.000 1.139 397 T CB -0.191 68.758 68.868 0.135 0.000 0.874 397 T HN 0.234 nan 8.240 nan 0.000 0.455 398 N N 1.064 119.812 118.700 0.079 0.000 2.120 398 N HA -0.091 4.650 4.740 0.001 0.000 0.188 398 N C 2.086 177.632 175.510 0.060 0.000 1.024 398 N CA 0.882 53.966 53.050 0.056 0.000 0.852 398 N CB -0.143 38.373 38.487 0.048 0.000 1.003 398 N HN 0.375 nan 8.380 nan 0.000 0.424 399 Q N 0.955 120.816 119.800 0.101 0.000 2.030 399 Q HA -0.094 4.247 4.340 0.001 0.000 0.204 399 Q C 2.385 178.389 176.000 0.007 0.000 0.986 399 Q CA 0.950 56.791 55.803 0.063 0.000 0.843 399 Q CB -0.716 28.067 28.738 0.075 0.000 0.904 399 Q HN 0.201 nan 8.270 nan 0.000 0.420 400 V N 1.524 121.442 119.914 0.006 0.000 2.282 400 V HA -0.282 3.839 4.120 0.001 0.000 0.249 400 V C 2.508 178.549 176.094 -0.087 0.000 1.057 400 V CA 1.721 63.994 62.300 -0.045 0.000 1.032 400 V CB -0.732 31.077 31.823 -0.024 0.000 0.645 400 V HN 0.286 nan 8.190 nan 0.000 0.447 401 L N 0.311 121.503 121.223 -0.051 0.000 2.131 401 L HA -0.078 4.263 4.340 0.001 0.000 0.210 401 L C 2.567 179.401 176.870 -0.060 0.000 1.092 401 L CA 1.596 56.396 54.840 -0.067 0.000 0.759 401 L CB -1.040 41.012 42.059 -0.012 0.000 0.903 401 L HN 0.472 nan 8.230 nan 0.000 0.435 402 G N -1.308 107.467 108.800 -0.042 0.000 2.394 402 G HA2 -0.174 3.787 3.960 0.001 0.000 0.215 402 G HA3 -0.174 3.787 3.960 0.001 0.000 0.215 402 G C 1.526 176.381 174.900 -0.076 0.000 1.165 402 G CA 0.012 45.081 45.100 -0.051 0.000 0.784 402 G HN 0.213 nan 8.290 nan 0.000 0.535 403 Q N 0.309 120.068 119.800 -0.068 0.000 2.061 403 Q HA -0.043 4.298 4.340 0.001 0.000 0.204 403 Q C 2.698 178.669 176.000 -0.048 0.000 0.984 403 Q CA 0.931 56.693 55.803 -0.068 0.000 0.846 403 Q CB -0.352 28.334 28.738 -0.086 0.000 0.902 403 Q HN 0.544 nan 8.270 nan 0.000 0.421 404 I N 0.997 121.513 120.570 -0.091 0.000 2.208 404 I HA -0.270 3.900 4.170 0.001 0.000 0.245 404 I C 2.344 178.453 176.117 -0.014 0.000 1.097 404 I CA 1.011 62.261 61.300 -0.083 0.000 1.363 404 I CB -0.214 37.638 38.000 -0.246 0.000 1.051 404 I HN 0.164 nan 8.210 nan 0.000 0.413 405 E N 0.794 120.971 120.200 -0.038 0.000 2.012 405 E HA -0.194 4.157 4.350 0.001 0.000 0.197 405 E C 2.297 178.855 176.600 -0.071 0.000 1.007 405 E CA 1.413 57.802 56.400 -0.018 0.000 0.816 405 E CB -0.443 29.225 29.700 -0.053 0.000 0.762 405 E HN 0.473 nan 8.360 nan 0.000 0.451 406 L N -0.243 120.875 121.223 -0.174 0.000 2.291 406 L HA -0.089 4.252 4.340 0.001 0.000 0.214 406 L C 2.353 179.206 176.870 -0.027 0.000 1.120 406 L CA 0.413 55.128 54.840 -0.209 0.000 0.799 406 L CB -0.257 41.660 42.059 -0.237 0.000 0.925 406 L HN 0.045 nan 8.230 nan 0.000 0.446 407 F N 0.995 120.878 119.950 -0.111 0.000 2.179 407 F HA -0.151 4.377 4.527 0.001 0.000 0.292 407 F C 2.717 178.487 175.800 -0.050 0.000 1.089 407 F CA 1.708 59.659 58.000 -0.080 0.000 1.295 407 F CB -0.171 38.779 39.000 -0.083 0.000 1.041 407 F HN 0.042 nan 8.300 nan 0.000 0.487 408 T N -2.096 112.457 114.554 -0.002 0.000 3.054 408 T HA 0.097 4.448 4.350 0.001 0.000 0.259 408 T C 1.314 175.982 174.700 -0.053 0.000 1.092 408 T CA 0.363 62.423 62.100 -0.067 0.000 1.121 408 T CB -0.229 68.663 68.868 0.040 0.000 0.912 408 T HN 0.256 nan 8.240 nan 0.000 0.489 409 R N 0.847 121.353 120.500 0.010 0.000 2.734 409 R HA 0.283 4.623 4.340 0.001 0.000 0.395 409 R C 0.872 177.259 176.300 0.145 0.000 1.096 409 R CA -0.045 56.098 56.100 0.073 0.000 1.071 409 R CB 0.278 30.663 30.300 0.142 0.000 1.348 409 R HN 0.259 nan 8.270 nan 0.000 0.600 410 T N -0.048 114.533 114.554 0.045 0.000 2.720 410 T HA -0.200 4.151 4.350 0.001 0.000 0.268 410 T C 1.955 176.728 174.700 0.122 0.000 1.037 410 T CA 2.170 64.311 62.100 0.068 0.000 1.144 410 T CB -0.272 68.579 68.868 -0.028 0.000 0.864 410 T HN 0.627 nan 8.240 nan 0.000 0.444 411 D N 0.895 121.325 120.400 0.050 0.000 2.351 411 D HA 0.262 4.902 4.640 0.001 0.000 0.216 411 D C 1.949 178.252 176.300 0.005 0.000 0.968 411 D CA 1.039 55.055 54.000 0.027 0.000 0.899 411 D CB -0.615 40.182 40.800 -0.005 0.000 0.907 411 D HN 0.599 nan 8.370 nan 0.000 0.514 412 A N -1.334 121.477 122.820 -0.015 0.000 2.275 412 A HA 0.472 4.793 4.320 0.001 0.000 0.212 412 A C -0.113 177.201 177.584 -0.450 0.000 1.201 412 A CA -0.002 51.903 52.037 -0.219 0.000 0.843 412 A CB 0.004 18.817 19.000 -0.312 0.000 0.873 412 A HN 0.475 nan 8.150 nan 0.000 0.492 413 Y N -1.036 119.192 120.300 -0.119 0.000 2.446 413 Y HA 0.578 5.128 4.550 0.001 0.000 0.345 413 Y C 0.600 176.517 175.900 0.028 0.000 0.984 413 Y CA -0.285 57.700 58.100 -0.192 0.000 1.058 413 Y CB 1.363 39.618 38.460 -0.340 0.000 1.220 413 Y HN 0.112 nan 8.280 nan 0.000 0.455 414 K N 0.431 121.038 120.400 0.345 0.000 2.240 414 K HA 0.450 4.771 4.320 0.001 0.000 0.237 414 K C -0.240 176.567 176.600 0.346 0.000 1.027 414 K CA -0.910 55.555 56.287 0.296 0.000 0.937 414 K CB 0.118 32.767 32.500 0.248 0.000 1.171 414 K HN 0.724 nan 8.250 nan 0.000 0.479 415 N N 2.422 121.250 118.700 0.213 0.000 2.819 415 N HA 0.144 4.885 4.740 0.001 0.000 0.284 415 N C -0.924 174.674 175.510 0.146 0.000 1.196 415 N CA 0.209 53.358 53.050 0.164 0.000 1.114 415 N CB -0.135 38.389 38.487 0.061 0.000 1.437 415 N HN 0.637 nan 8.380 nan 0.000 0.518 416 E N -0.983 119.360 120.200 0.237 0.000 2.458 416 E HA 0.403 4.754 4.350 0.001 0.000 0.278 416 E C -0.938 175.717 176.600 0.093 0.000 1.004 416 E CA -0.942 55.503 56.400 0.074 0.000 0.823 416 E CB 1.660 31.279 29.700 -0.135 0.000 1.396 416 E HN -0.110 nan 8.360 nan 0.000 0.463 417 V N 1.971 121.875 119.914 -0.016 0.000 2.383 417 V HA 0.298 4.419 4.120 0.001 0.000 0.275 417 V C -1.085 174.993 176.094 -0.027 0.000 1.036 417 V CA -0.210 62.114 62.300 0.040 0.000 0.889 417 V CB -0.344 31.468 31.823 -0.019 0.000 0.985 417 V HN 0.476 nan 8.190 nan 0.000 0.459 418 Y N 3.198 123.584 120.300 0.143 0.000 2.549 418 Y HA 0.724 5.276 4.550 0.003 0.000 0.339 418 Y C 0.257 176.240 175.900 0.138 0.000 1.053 418 Y CA -1.092 57.114 58.100 0.178 0.000 1.105 418 Y CB 2.133 40.749 38.460 0.259 0.000 1.258 418 Y HN 0.523 nan 8.280 nan 0.000 0.478 419 V N 0.090 120.189 119.914 0.308 0.000 2.769 419 V HA 0.569 4.690 4.120 0.001 0.000 0.312 419 V C -0.405 175.812 176.094 0.205 0.000 1.058 419 V CA -1.400 61.029 62.300 0.215 0.000 0.952 419 V CB 1.449 33.380 31.823 0.181 0.000 1.019 419 V HN 0.675 nan 8.190 nan 0.000 0.445 420 L N 3.698 125.003 121.223 0.136 0.000 2.483 420 L HA 0.310 4.651 4.340 0.001 0.000 0.276 420 L C -1.662 175.256 176.870 0.080 0.000 1.213 420 L CA -1.197 53.700 54.840 0.094 0.000 0.843 420 L CB 0.307 42.389 42.059 0.038 0.000 1.107 420 L HN 0.586 nan 8.230 nan 0.000 0.487 421 P HA 0.029 nan 4.420 nan 0.000 0.272 421 P C 0.031 177.341 177.300 0.016 0.000 1.230 421 P CA -0.477 62.664 63.100 0.068 0.000 0.788 421 P CB 0.848 32.630 31.700 0.136 0.000 0.949 422 K N 0.975 121.429 120.400 0.089 0.000 2.103 422 K HA -0.236 4.084 4.320 0.001 0.000 0.207 422 K C 2.097 178.750 176.600 0.088 0.000 1.048 422 K CA 1.882 58.231 56.287 0.103 0.000 0.930 422 K CB -0.481 32.105 32.500 0.143 0.000 0.716 422 K HN 0.648 nan 8.250 nan 0.000 0.444 423 H N -0.576 118.533 119.070 0.064 0.000 2.421 423 H HA -0.077 4.480 4.556 0.001 0.000 0.298 423 H C 1.813 177.184 175.328 0.070 0.000 1.087 423 H CA 1.509 57.590 56.048 0.056 0.000 1.330 423 H CB -0.294 29.487 29.762 0.030 0.000 1.388 423 H HN 0.146 nan 8.280 nan 0.000 0.526 424 L N 0.052 120.940 121.223 -0.558 0.000 2.109 424 L HA -0.102 4.239 4.340 0.001 0.000 0.207 424 L C 2.210 179.027 176.870 -0.089 0.000 1.086 424 L CA 1.145 55.800 54.840 -0.309 0.000 0.760 424 L CB -0.353 41.522 42.059 -0.306 0.000 0.910 424 L HN 0.337 nan 8.230 nan 0.000 0.437 425 D N 0.470 120.838 120.400 -0.054 0.000 2.104 425 D HA -0.205 4.436 4.640 0.001 0.000 0.194 425 D C 2.067 178.373 176.300 0.011 0.000 0.994 425 D CA 1.336 55.330 54.000 -0.011 0.000 0.830 425 D CB 0.148 40.959 40.800 0.018 0.000 0.959 425 D HN 0.314 nan 8.370 nan 0.000 0.452 426 E N 0.209 120.448 120.200 0.064 0.000 2.110 426 E HA -0.174 4.177 4.350 0.001 0.000 0.193 426 E C 2.060 178.717 176.600 0.094 0.000 0.988 426 E CA 0.660 57.130 56.400 0.116 0.000 0.804 426 E CB 0.021 29.845 29.700 0.207 0.000 0.745 426 E HN 0.202 nan 8.360 nan 0.000 0.458 427 K N 0.922 121.369 120.400 0.079 0.000 2.063 427 K HA -0.158 4.162 4.320 0.001 0.000 0.208 427 K C 2.081 178.715 176.600 0.057 0.000 1.048 427 K CA 1.129 57.461 56.287 0.075 0.000 0.928 427 K CB 0.026 32.573 32.500 0.078 0.000 0.713 427 K HN -0.025 nan 8.250 nan 0.000 0.442 428 V N 1.320 121.257 119.914 0.038 0.000 2.295 428 V HA -0.271 3.850 4.120 0.001 0.000 0.246 428 V C 2.477 178.619 176.094 0.079 0.000 1.049 428 V CA 2.032 64.363 62.300 0.052 0.000 1.024 428 V CB -0.776 31.042 31.823 -0.007 0.000 0.648 428 V HN 0.501 nan 8.190 nan 0.000 0.447 429 A N -0.128 122.676 122.820 -0.026 0.000 1.865 429 A HA -0.293 4.028 4.320 0.001 0.000 0.217 429 A C 2.400 180.013 177.584 0.048 0.000 1.191 429 A CA 2.243 54.242 52.037 -0.062 0.000 0.623 429 A CB -0.666 18.287 19.000 -0.078 0.000 0.826 429 A HN 0.473 nan 8.150 nan 0.000 0.444 430 R N -0.461 120.075 120.500 0.060 0.000 2.113 430 R HA -0.153 4.188 4.340 0.001 0.000 0.244 430 R C 1.964 178.289 176.300 0.042 0.000 1.142 430 R CA 1.863 58.001 56.100 0.063 0.000 0.953 430 R CB -0.482 29.863 30.300 0.075 0.000 0.860 430 R HN 0.553 nan 8.270 nan 0.000 0.438 431 L N -0.753 120.481 121.223 0.018 0.000 2.265 431 L HA -0.161 4.180 4.340 0.001 0.000 0.215 431 L C 1.459 178.202 176.870 -0.213 0.000 1.117 431 L CA 1.195 55.977 54.840 -0.096 0.000 0.782 431 L CB -0.234 41.734 42.059 -0.151 0.000 0.914 431 L HN 0.337 nan 8.230 nan 0.000 0.441 432 H N -1.665 117.383 119.070 -0.037 0.000 2.551 432 H HA 0.104 4.661 4.556 0.002 0.000 0.271 432 H C 1.965 177.380 175.328 0.146 0.000 0.984 432 H CA 0.078 56.134 56.048 0.012 0.000 1.164 432 H CB 0.307 29.962 29.762 -0.178 0.000 1.437 432 H HN 0.158 nan 8.280 nan 0.000 0.550 433 L N 0.060 121.376 121.223 0.154 0.000 2.056 433 L HA -0.153 4.188 4.340 0.001 0.000 0.207 433 L C 1.626 178.548 176.870 0.088 0.000 1.078 433 L CA 1.153 56.064 54.840 0.119 0.000 0.749 433 L CB -0.071 42.031 42.059 0.073 0.000 0.901 433 L HN 0.244 nan 8.230 nan 0.000 0.433 434 D N 0.027 120.465 120.400 0.063 0.000 2.117 434 D HA -0.202 4.439 4.640 0.001 0.000 0.197 434 D C 2.057 178.382 176.300 0.042 0.000 0.987 434 D CA 1.006 55.029 54.000 0.038 0.000 0.829 434 D CB -0.090 40.722 40.800 0.020 0.000 0.961 434 D HN 0.040 nan 8.370 nan 0.000 0.460 435 K N 0.675 121.124 120.400 0.081 0.000 2.160 435 K HA -0.089 4.232 4.320 0.001 0.000 0.206 435 K C 1.687 178.284 176.600 -0.004 0.000 1.047 435 K CA 1.012 57.346 56.287 0.079 0.000 0.930 435 K CB -0.248 32.394 32.500 0.237 0.000 0.720 435 K HN 0.188 nan 8.250 nan 0.000 0.450 436 L N -1.362 119.856 121.223 -0.009 0.000 2.607 436 L HA 0.270 4.611 4.340 0.001 0.000 0.228 436 L C 1.029 177.875 176.870 -0.040 0.000 1.123 436 L CA 0.226 55.019 54.840 -0.077 0.000 0.890 436 L CB -0.169 41.837 42.059 -0.089 0.000 1.103 436 L HN 0.467 nan 8.230 nan 0.000 0.468 437 G N 1.231 110.024 108.800 -0.012 0.000 2.198 437 G HA2 -0.255 3.706 3.960 0.001 0.000 0.257 437 G HA3 -0.255 3.706 3.960 0.001 0.000 0.257 437 G C 0.269 175.168 174.900 -0.002 0.000 1.042 437 G CA 0.173 45.269 45.100 -0.007 0.000 0.791 437 G HN 0.498 nan 8.290 nan 0.000 0.502 438 A N -0.401 122.424 122.820 0.009 0.000 2.269 438 A HA 0.823 5.144 4.320 0.001 0.000 0.302 438 A C 0.525 178.118 177.584 0.016 0.000 1.266 438 A CA 0.858 52.903 52.037 0.014 0.000 0.894 438 A CB 0.418 19.435 19.000 0.028 0.000 1.147 438 A HN 1.728 nan 8.150 nan 0.000 0.537 439 K N 2.795 123.201 120.400 0.009 0.000 2.234 439 K HA 0.601 4.922 4.320 0.001 0.000 0.277 439 K C -0.653 175.950 176.600 0.005 0.000 1.038 439 K CA -0.475 55.816 56.287 0.008 0.000 0.888 439 K CB 0.811 33.314 32.500 0.004 0.000 1.091 439 K HN 0.761 nan 8.250 nan 0.000 0.467 440 L N 2.090 123.316 121.223 0.005 0.000 2.350 440 L HA 0.394 4.735 4.340 0.001 0.000 0.275 440 L C 0.476 177.340 176.870 -0.010 0.000 1.099 440 L CA 0.258 55.094 54.840 -0.007 0.000 0.808 440 L CB 1.855 43.911 42.059 -0.003 0.000 1.149 440 L HN 0.800 nan 8.230 nan 0.000 0.442 441 T N 3.289 117.828 114.554 -0.026 0.000 2.889 441 T HA 0.411 4.761 4.350 0.001 0.000 0.291 441 T C -0.424 174.266 174.700 -0.016 0.000 0.995 441 T CA -0.364 61.724 62.100 -0.020 0.000 1.092 441 T CB 1.210 70.062 68.868 -0.027 0.000 0.954 441 T HN 0.319 nan 8.240 nan 0.000 0.506 442 V N 4.274 124.195 119.914 0.010 0.000 2.435 442 V HA 0.341 4.461 4.120 0.001 0.000 0.290 442 V C 0.258 176.380 176.094 0.047 0.000 1.030 442 V CA -0.831 61.493 62.300 0.041 0.000 0.881 442 V CB 1.365 33.217 31.823 0.049 0.000 0.983 442 V HN 0.714 nan 8.190 nan 0.000 0.445 443 L N 4.478 125.752 121.223 0.085 0.000 2.456 443 L HA 0.233 4.573 4.340 0.001 0.000 0.272 443 L C 1.029 177.940 176.870 0.068 0.000 1.189 443 L CA 0.252 55.144 54.840 0.087 0.000 0.846 443 L CB 1.153 43.303 42.059 0.152 0.000 1.111 443 L HN 0.869 nan 8.230 nan 0.000 0.475 444 S N 1.015 116.743 115.700 0.047 0.000 2.593 444 S HA 0.042 4.513 4.470 0.001 0.000 0.269 444 S C 0.832 175.460 174.600 0.047 0.000 1.334 444 S CA -0.593 57.630 58.200 0.037 0.000 1.015 444 S CB 1.488 64.699 63.200 0.019 0.000 0.912 444 S HN 0.652 nan 8.310 nan 0.000 0.541 445 E N 0.723 120.946 120.200 0.039 0.000 2.118 445 E HA -0.164 4.187 4.350 0.001 0.000 0.195 445 E C 1.876 178.505 176.600 0.049 0.000 0.992 445 E CA 1.868 58.292 56.400 0.040 0.000 0.804 445 E CB -0.256 29.462 29.700 0.029 0.000 0.741 445 E HN 0.874 nan 8.360 nan 0.000 0.458 446 E N -0.488 119.738 120.200 0.044 0.000 2.107 446 E HA -0.185 4.166 4.350 0.001 0.000 0.191 446 E C 2.040 178.691 176.600 0.085 0.000 0.982 446 E CA 0.818 57.251 56.400 0.055 0.000 0.809 446 E CB 0.052 29.770 29.700 0.030 0.000 0.756 446 E HN 0.315 nan 8.360 nan 0.000 0.459 447 Q N -0.077 119.761 119.800 0.063 0.000 2.046 447 Q HA -0.154 4.187 4.340 0.001 0.000 0.200 447 Q C 2.208 178.297 176.000 0.148 0.000 0.975 447 Q CA 1.402 57.256 55.803 0.084 0.000 0.836 447 Q CB -0.168 28.597 28.738 0.045 0.000 0.896 447 Q HN 0.302 nan 8.270 nan 0.000 0.428 448 A N 1.181 124.072 122.820 0.118 0.000 1.873 448 A HA -0.249 4.071 4.320 0.001 0.000 0.218 448 A C 2.307 179.952 177.584 0.102 0.000 1.193 448 A CA 1.974 54.080 52.037 0.116 0.000 0.629 448 A CB -1.096 17.957 19.000 0.088 0.000 0.826 448 A HN 0.445 nan 8.150 nan 0.000 0.447 449 A N -1.837 121.040 122.820 0.095 0.000 1.908 449 A HA -0.166 4.155 4.320 0.001 0.000 0.218 449 A C 2.154 179.798 177.584 0.099 0.000 1.181 449 A CA 1.759 53.843 52.037 0.078 0.000 0.627 449 A CB -0.865 18.177 19.000 0.071 0.000 0.818 449 A HN 0.783 nan 8.150 nan 0.000 0.445 450 Y N 0.956 121.266 120.300 0.018 0.000 2.274 450 Y HA -0.140 4.411 4.550 0.002 0.000 0.290 450 Y C 1.747 177.657 175.900 0.017 0.000 1.145 450 Y CA 1.863 59.972 58.100 0.016 0.000 1.203 450 Y CB -0.049 38.422 38.460 0.017 0.000 0.984 450 Y HN 0.457 nan 8.280 nan 0.000 0.533 451 I N -3.917 116.717 120.570 0.107 0.000 4.018 451 I HA 0.500 4.671 4.170 0.001 0.000 0.337 451 I C 1.208 177.329 176.117 0.005 0.000 1.327 451 I CA 0.525 61.845 61.300 0.034 0.000 1.100 451 I CB 0.194 38.264 38.000 0.117 0.000 1.025 451 I HN 0.127 nan 8.210 nan 0.000 0.396 452 G N 2.278 111.082 108.800 0.006 0.000 2.165 452 G HA2 -0.151 3.810 3.960 0.001 0.000 0.226 452 G HA3 -0.151 3.810 3.960 0.001 0.000 0.226 452 G C -0.055 174.840 174.900 -0.007 0.000 1.035 452 G CA 0.139 45.233 45.100 -0.010 0.000 0.744 452 G HN 0.914 nan 8.290 nan 0.000 0.501 453 V N -3.407 116.511 119.914 0.007 0.000 3.156 453 V HA 0.999 5.119 4.120 0.001 0.000 0.310 453 V C 0.399 176.472 176.094 -0.034 0.000 1.234 453 V CA 0.097 62.379 62.300 -0.029 0.000 1.065 453 V CB 1.672 33.484 31.823 -0.018 0.000 1.088 453 V HN 1.370 nan 8.190 nan 0.000 0.451 454 T N -2.332 112.162 114.554 -0.099 0.000 2.944 454 T HA 0.642 4.993 4.350 0.001 0.000 0.284 454 T C -2.115 172.541 174.700 -0.074 0.000 1.010 454 T CA -1.820 60.235 62.100 -0.076 0.000 1.025 454 T CB 1.441 70.253 68.868 -0.094 0.000 1.079 454 T HN 0.591 nan 8.240 nan 0.000 0.516 455 P HA 0.054 nan 4.420 nan 0.000 0.230 455 P C 0.890 178.249 177.300 0.098 0.000 1.158 455 P CA 0.618 63.783 63.100 0.107 0.000 0.769 455 P CB 0.051 31.804 31.700 0.088 0.000 0.807 456 Q N -1.045 118.722 119.800 -0.055 0.000 2.408 456 Q HA 0.325 4.665 4.340 0.001 0.000 0.205 456 Q C 1.104 176.942 176.000 -0.270 0.000 0.919 456 Q CA 0.574 56.342 55.803 -0.058 0.000 0.932 456 Q CB -0.353 28.355 28.738 -0.050 0.000 1.058 456 Q HN 0.127 nan 8.270 nan 0.000 0.517 457 G N 1.028 109.373 108.800 -0.758 0.000 2.829 457 G HA2 -0.166 3.795 3.960 0.001 0.000 0.628 457 G HA3 -0.166 3.795 3.960 0.001 0.000 0.628 457 G C -2.631 172.002 174.900 -0.445 0.000 1.412 457 G CA -0.960 43.434 45.100 -1.176 0.000 0.864 457 G HN 0.070 nan 8.290 nan 0.000 0.544 458 P HA 0.486 nan 4.420 nan 0.000 0.271 458 P C 0.307 177.405 177.300 -0.337 0.000 1.218 458 P CA -0.289 62.669 63.100 -0.236 0.000 0.780 458 P CB 0.204 31.891 31.700 -0.021 0.000 0.901 459 F N -0.013 119.962 119.950 0.042 0.000 2.714 459 F HA 0.174 4.702 4.527 0.001 0.000 0.294 459 F C 1.203 176.953 175.800 -0.084 0.000 1.120 459 F CA 0.761 58.758 58.000 -0.006 0.000 1.398 459 F CB 0.186 39.192 39.000 0.010 0.000 1.120 459 F HN 0.024 nan 8.300 nan 0.000 0.589 460 K N 0.264 120.701 120.400 0.063 0.000 2.395 460 K HA 0.407 4.728 4.320 0.001 0.000 0.247 460 K C 0.060 176.646 176.600 -0.023 0.000 0.973 460 K CA -0.505 55.712 56.287 -0.117 0.000 0.828 460 K CB 1.755 34.083 32.500 -0.285 0.000 1.272 460 K HN -0.008 nan 8.250 nan 0.000 0.439 461 S N -0.621 115.061 115.700 -0.030 0.000 2.596 461 S HA 0.010 4.481 4.470 0.001 0.000 0.260 461 S C 1.238 175.863 174.600 0.041 0.000 1.336 461 S CA -0.129 58.085 58.200 0.022 0.000 0.993 461 S CB 0.917 64.146 63.200 0.049 0.000 0.923 461 S HN 0.697 nan 8.310 nan 0.000 0.567 462 E N 0.346 120.522 120.200 -0.040 0.000 2.085 462 E HA -0.234 4.117 4.350 0.001 0.000 0.194 462 E C 0.519 176.965 176.600 -0.256 0.000 0.994 462 E CA 1.278 57.560 56.400 -0.197 0.000 0.801 462 E CB -0.137 29.324 29.700 -0.398 0.000 0.743 462 E HN 0.792 nan 8.360 nan 0.000 0.453 463 H N -1.100 118.054 119.070 0.139 0.000 2.469 463 H HA 0.036 4.594 4.556 0.004 0.000 0.286 463 H C -0.843 174.564 175.328 0.132 0.000 1.106 463 H CA -0.376 55.750 56.048 0.131 0.000 1.055 463 H CB -0.572 29.241 29.762 0.085 0.000 1.618 463 H HN 0.174 nan 8.280 nan 0.000 0.559 464 Y N 2.167 122.503 120.300 0.060 0.000 2.620 464 Y HA -0.064 4.488 4.550 0.003 0.000 0.330 464 Y C 1.362 177.240 175.900 -0.036 0.000 1.186 464 Y CA 0.347 58.395 58.100 -0.088 0.000 1.467 464 Y CB 0.513 38.791 38.460 -0.302 0.000 1.262 464 Y HN 0.031 nan 8.280 nan 0.000 0.550 465 R N 3.727 123.921 120.500 -0.510 0.000 2.210 465 R HA 0.015 4.356 4.340 0.001 0.000 0.203 465 R C -0.539 175.685 176.300 -0.126 0.000 1.010 465 R CA 0.460 56.430 56.100 -0.217 0.000 1.008 465 R CB -0.128 30.062 30.300 -0.183 0.000 0.923 465 R HN 0.833 nan 8.270 nan 0.000 0.469 466 Y N 0.000 119.923 120.300 -0.628 0.000 2.660 466 Y HA 0.000 4.551 4.550 0.001 0.000 0.201 466 Y CA 0.000 57.971 58.100 -0.215 0.000 1.940 466 Y CB 0.000 38.499 38.460 0.066 0.000 1.050 466 Y HN 0.000 nan 8.280 nan 0.000 0.758