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 2z4w_1_B DATA FIRST_RESID 4 DATA SEQUENCE NKMEAKIDEL INNDPVWSSQ NESLISKPYN HILLXXXXXF RLNLIVQINR DATA SEQUENCE VMNLPKDQLA IVSQIVELLH NSSLLIDDIE DNAPLRRGQT TSHLIFGVPS DATA SEQUENCE TINTANYMYF RAMQLVSQLT TKEPLYHNLI TIFNEELINL HRGQGLDIYW DATA SEQUENCE RDFLPEIIPT QEMYLNMVMN KTGGLFRLTL RLMEALSPSX XXXHSLVPFI DATA SEQUENCE NLLGIIYQIR DDYLNLKDFQ XXXXXXFAED ITEGKLSFPI VHALNFTKTK DATA SEQUENCE GQTEQHNEIL RILLLRTSDK DIKLKLIQIL EFDTNSLAYT KNFINQLVNM DATA SEQUENCE IKNDNENKYL P 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 4 N HA 0.000 nan 4.740 nan 0.000 0.220 4 N C 0.000 175.510 175.510 -0.001 0.000 1.280 4 N CA 0.000 53.050 53.050 -0.001 0.000 0.885 4 N CB 0.000 38.486 38.487 -0.001 0.000 1.341 5 K N 1.268 121.668 120.400 -0.001 0.000 2.167 5 K HA 0.232 4.553 4.320 0.001 0.000 0.203 5 K C 1.716 178.315 176.600 -0.000 0.000 1.052 5 K CA 1.046 57.332 56.287 -0.001 0.000 0.956 5 K CB -0.028 32.472 32.500 -0.001 0.000 0.735 5 K HN 0.340 nan 8.250 nan 0.000 0.451 6 M N 0.355 119.955 119.600 -0.000 0.000 2.156 6 M HA -0.110 4.371 4.480 0.001 0.000 0.264 6 M C 1.298 177.598 176.300 -0.000 0.000 1.067 6 M CA 1.671 56.971 55.300 -0.000 0.000 1.131 6 M CB -0.154 32.445 32.600 -0.000 0.000 1.368 6 M HN 0.179 nan 8.290 nan 0.000 0.416 7 E N 0.609 120.809 120.200 -0.000 0.000 2.118 7 E HA -0.193 4.157 4.350 0.001 0.000 0.195 7 E C 1.986 178.586 176.600 -0.000 0.000 0.992 7 E CA 1.325 57.725 56.400 -0.001 0.000 0.804 7 E CB -0.246 29.453 29.700 -0.001 0.000 0.741 7 E HN 0.640 nan 8.360 nan 0.000 0.458 8 A N 2.203 125.023 122.820 -0.000 0.000 1.841 8 A HA -0.263 4.058 4.320 0.001 0.000 0.216 8 A C 2.029 179.614 177.584 0.000 0.000 1.199 8 A CA 1.817 53.854 52.037 -0.000 0.000 0.621 8 A CB -0.451 18.549 19.000 -0.000 0.000 0.835 8 A HN 0.076 nan 8.150 nan 0.000 0.445 9 K N -0.659 119.741 120.400 0.000 0.000 2.103 9 K HA -0.117 4.204 4.320 0.001 0.000 0.207 9 K C 1.838 178.439 176.600 0.002 0.000 1.048 9 K CA 1.362 57.650 56.287 0.001 0.000 0.930 9 K CB -0.360 32.141 32.500 0.001 0.000 0.716 9 K HN 0.410 nan 8.250 nan 0.000 0.444 10 I N 1.636 122.206 120.570 0.001 0.000 2.202 10 I HA -0.239 3.932 4.170 0.001 0.000 0.242 10 I C 2.188 178.305 176.117 0.001 0.000 1.091 10 I CA 1.555 62.855 61.300 0.001 0.000 1.368 10 I CB -1.104 36.896 38.000 0.000 0.000 1.058 10 I HN 0.230 nan 8.210 nan 0.000 0.410 11 D N 0.889 121.289 120.400 0.000 0.000 2.106 11 D HA -0.298 4.343 4.640 0.001 0.000 0.191 11 D C 2.192 178.493 176.300 0.001 0.000 0.997 11 D CA 1.919 55.919 54.000 -0.000 0.000 0.834 11 D CB 0.001 40.801 40.800 -0.000 0.000 0.956 11 D HN 0.389 nan 8.370 nan 0.000 0.448 12 E N -0.829 119.372 120.200 0.001 0.000 2.097 12 E HA -0.231 4.120 4.350 0.001 0.000 0.196 12 E C 2.140 178.743 176.600 0.004 0.000 1.000 12 E CA 0.986 57.388 56.400 0.002 0.000 0.804 12 E CB -0.282 29.420 29.700 0.003 0.000 0.740 12 E HN 0.341 nan 8.360 nan 0.000 0.454 13 L N 1.310 122.536 121.223 0.004 0.000 2.017 13 L HA -0.130 4.211 4.340 0.001 0.000 0.208 13 L C 2.357 179.230 176.870 0.004 0.000 1.073 13 L CA 1.845 56.689 54.840 0.006 0.000 0.745 13 L CB -0.451 41.612 42.059 0.006 0.000 0.894 13 L HN 0.473 nan 8.230 nan 0.000 0.432 14 I N -3.894 116.676 120.570 0.002 0.000 2.928 14 I HA -0.059 4.111 4.170 0.001 0.000 0.266 14 I C 1.290 177.406 176.117 -0.002 0.000 1.234 14 I CA 0.975 62.275 61.300 -0.001 0.000 1.483 14 I CB -0.611 37.387 38.000 -0.002 0.000 1.097 14 I HN 0.236 nan 8.210 nan 0.000 0.455 15 N N 1.811 120.511 118.700 -0.000 0.000 2.314 15 N HA 0.155 4.895 4.740 0.001 0.000 0.200 15 N C -0.309 175.202 175.510 0.000 0.000 1.135 15 N CA 0.124 53.174 53.050 -0.001 0.000 0.835 15 N CB 0.150 38.637 38.487 -0.001 0.000 0.989 15 N HN 0.482 nan 8.380 nan 0.000 0.478 16 N N 0.357 119.059 118.700 0.003 0.000 2.469 16 N HA 0.191 4.931 4.740 0.001 0.000 0.286 16 N C -0.932 174.581 175.510 0.006 0.000 1.275 16 N CA -0.451 52.603 53.050 0.006 0.000 0.790 16 N CB 1.782 40.275 38.487 0.010 0.000 1.446 16 N HN -0.078 nan 8.380 nan 0.000 0.501 17 D N 1.153 121.559 120.400 0.009 0.000 2.368 17 D HA 0.170 4.811 4.640 0.001 0.000 0.240 17 D C -1.820 174.491 176.300 0.019 0.000 1.169 17 D CA -0.402 53.603 54.000 0.008 0.000 0.906 17 D CB 0.250 41.056 40.800 0.011 0.000 1.187 17 D HN 0.286 nan 8.370 nan 0.000 0.435 18 P HA 0.006 nan 4.420 nan 0.000 0.268 18 P C -0.257 177.089 177.300 0.078 0.000 1.205 18 P CA -0.231 62.887 63.100 0.031 0.000 0.771 18 P CB 0.580 32.280 31.700 0.001 0.000 0.858 19 V N 4.580 124.553 119.914 0.098 0.000 2.715 19 V HA 0.165 4.285 4.120 0.001 0.000 0.299 19 V C 0.137 176.389 176.094 0.264 0.000 1.054 19 V CA 0.219 62.597 62.300 0.131 0.000 1.077 19 V CB 0.353 32.224 31.823 0.080 0.000 0.972 19 V HN 0.689 nan 8.190 nan 0.000 0.484 20 W N 5.082 126.373 121.300 -0.015 0.000 3.268 20 W HA 0.405 5.065 4.660 0.001 0.000 0.330 20 W C -0.221 176.292 176.519 -0.011 0.000 1.074 20 W CA -0.603 56.731 57.345 -0.018 0.000 1.263 20 W CB 2.039 31.488 29.460 -0.018 0.000 1.250 20 W HN 0.716 nan 8.180 nan 0.000 0.425 21 S N 1.597 117.067 115.700 -0.384 0.000 2.713 21 S HA 0.385 4.855 4.470 0.001 0.000 0.277 21 S C 1.143 175.468 174.600 -0.459 0.000 1.168 21 S CA 0.199 58.214 58.200 -0.308 0.000 0.994 21 S CB 1.651 64.704 63.200 -0.245 0.000 1.054 21 S HN 0.496 nan 8.310 nan 0.000 0.555 22 S N 0.150 115.708 115.700 -0.237 0.000 2.414 22 S HA -0.102 4.368 4.470 0.001 0.000 0.227 22 S C 1.650 176.119 174.600 -0.218 0.000 1.022 22 S CA 0.557 58.653 58.200 -0.174 0.000 0.958 22 S CB -0.765 62.396 63.200 -0.066 0.000 0.797 22 S HN 0.663 nan 8.310 nan 0.000 0.493 23 Q N 2.419 122.084 119.800 -0.225 0.000 2.077 23 Q HA -0.036 4.305 4.340 0.001 0.000 0.206 23 Q C 2.059 177.880 176.000 -0.299 0.000 0.989 23 Q CA 1.827 57.511 55.803 -0.199 0.000 0.853 23 Q CB -0.643 27.994 28.738 -0.168 0.000 0.907 23 Q HN 0.531 nan 8.270 nan 0.000 0.418 24 N N 0.297 118.673 118.700 -0.540 0.000 2.069 24 N HA -0.193 4.547 4.740 0.001 0.000 0.191 24 N C 1.700 176.819 175.510 -0.652 0.000 1.031 24 N CA 1.385 53.922 53.050 -0.855 0.000 0.852 24 N CB -0.368 37.034 38.487 -1.808 0.000 1.018 24 N HN 0.246 nan 8.380 nan 0.000 0.423 25 E N 0.845 120.722 120.200 -0.538 0.000 2.130 25 E HA -0.070 4.280 4.350 0.001 0.000 0.196 25 E C 1.794 178.420 176.600 0.043 0.000 0.998 25 E CA 1.189 57.620 56.400 0.051 0.000 0.806 25 E CB -0.205 29.586 29.700 0.152 0.000 0.738 25 E HN 0.192 nan 8.360 nan 0.000 0.459 26 S N -0.256 115.414 115.700 -0.050 0.000 2.368 26 S HA -0.054 4.416 4.470 0.001 0.000 0.224 26 S C 1.853 176.441 174.600 -0.019 0.000 1.029 26 S CA 0.771 58.962 58.200 -0.015 0.000 0.988 26 S CB -0.240 62.941 63.200 -0.032 0.000 0.838 26 S HN 0.255 nan 8.310 nan 0.000 0.462 27 L N 1.212 122.400 121.223 -0.059 0.000 1.989 27 L HA -0.136 4.204 4.340 0.001 0.000 0.211 27 L C 2.013 178.868 176.870 -0.024 0.000 1.071 27 L CA 1.132 55.947 54.840 -0.042 0.000 0.749 27 L CB -0.535 41.485 42.059 -0.065 0.000 0.890 27 L HN 0.316 nan 8.230 nan 0.000 0.431 28 I N -0.757 119.823 120.570 0.017 0.000 2.756 28 I HA -0.180 3.991 4.170 0.001 0.000 0.262 28 I C 2.429 178.572 176.117 0.043 0.000 1.225 28 I CA 1.151 62.471 61.300 0.034 0.000 1.472 28 I CB -1.185 36.855 38.000 0.067 0.000 1.094 28 I HN 0.159 nan 8.210 nan 0.000 0.454 29 S N 0.168 115.905 115.700 0.061 0.000 2.478 29 S HA 0.006 4.477 4.470 0.001 0.000 0.222 29 S C 1.794 176.400 174.600 0.010 0.000 1.008 29 S CA 0.072 58.329 58.200 0.095 0.000 0.928 29 S CB 0.131 63.408 63.200 0.128 0.000 0.781 29 S HN 0.400 nan 8.310 nan 0.000 0.518 30 K N 1.418 121.746 120.400 -0.119 0.000 2.097 30 K HA -0.193 4.127 4.320 0.001 0.000 0.214 30 K C -0.992 175.252 176.600 -0.593 0.000 1.052 30 K CA 1.907 58.006 56.287 -0.313 0.000 0.932 30 K CB -1.373 30.865 32.500 -0.437 0.000 0.716 30 K HN 0.303 nan 8.250 nan 0.000 0.455 31 P HA -0.153 nan 4.420 nan 0.000 0.219 31 P C 0.973 178.253 177.300 -0.034 0.000 1.150 31 P CA 1.006 63.797 63.100 -0.514 0.000 0.814 31 P CB 0.006 31.532 31.700 -0.291 0.000 0.787 32 Y N 0.336 120.590 120.300 -0.076 0.000 2.243 32 Y HA -0.045 4.506 4.550 0.001 0.000 0.293 32 Y C 1.950 177.870 175.900 0.035 0.000 1.124 32 Y CA 1.277 59.385 58.100 0.012 0.000 1.159 32 Y CB -0.644 37.834 38.460 0.030 0.000 1.008 32 Y HN -0.154 nan 8.280 nan 0.000 0.527 33 N N -0.475 118.294 118.700 0.115 0.000 2.166 33 N HA -0.239 4.502 4.740 0.001 0.000 0.186 33 N C 1.931 177.449 175.510 0.014 0.000 1.019 33 N CA 1.497 54.581 53.050 0.057 0.000 0.856 33 N CB -0.780 37.767 38.487 0.099 0.000 0.993 33 N HN 0.549 nan 8.380 nan 0.000 0.426 34 H N 0.738 119.810 119.070 0.004 0.000 2.387 34 H HA -0.016 4.541 4.556 0.001 0.000 0.299 34 H C 1.872 177.203 175.328 0.004 0.000 1.099 34 H CA 0.895 56.991 56.048 0.080 0.000 1.315 34 H CB -0.053 29.878 29.762 0.282 0.000 1.380 34 H HN 0.193 nan 8.280 nan 0.000 0.513 35 I N 0.608 121.122 120.570 -0.094 0.000 3.428 35 I HA -0.126 4.045 4.170 0.001 0.000 0.286 35 I C 1.779 177.765 176.117 -0.218 0.000 1.287 35 I CA 0.101 61.306 61.300 -0.159 0.000 1.396 35 I CB 0.029 37.956 38.000 -0.121 0.000 1.062 35 I HN 0.208 nan 8.210 nan 0.000 0.471 36 L N 0.455 121.530 121.223 -0.248 0.000 2.072 36 L HA -0.081 4.259 4.340 0.001 0.000 0.205 36 L C 1.425 178.225 176.870 -0.116 0.000 1.079 36 L CA 0.512 55.239 54.840 -0.189 0.000 0.752 36 L CB -0.553 41.416 42.059 -0.150 0.000 0.906 36 L HN 0.145 nan 8.230 nan 0.000 0.436 44 R N 2.468 122.641 120.500 -0.545 0.000 2.073 44 R HA 0.115 4.456 4.340 0.001 0.000 0.229 44 R C 1.837 178.023 176.300 -0.191 0.000 1.120 44 R CA 1.806 57.702 56.100 -0.341 0.000 0.967 44 R CB -0.940 28.972 30.300 -0.646 0.000 0.862 44 R HN 0.498 nan 8.270 nan 0.000 0.436 45 L N 0.476 121.575 121.223 -0.206 0.000 2.265 45 L HA 0.023 4.364 4.340 0.001 0.000 0.215 45 L C 1.892 178.731 176.870 -0.051 0.000 1.117 45 L CA 1.704 56.476 54.840 -0.114 0.000 0.782 45 L CB -1.092 40.905 42.059 -0.103 0.000 0.914 45 L HN 0.104 nan 8.230 nan 0.000 0.441 46 N N 0.359 119.045 118.700 -0.023 0.000 2.171 46 N HA -0.189 4.552 4.740 0.001 0.000 0.184 46 N C 1.720 177.247 175.510 0.029 0.000 1.021 46 N CA 1.323 54.385 53.050 0.020 0.000 0.854 46 N CB -0.294 38.229 38.487 0.061 0.000 0.994 46 N HN 0.362 nan 8.380 nan 0.000 0.426 47 L N 0.457 121.703 121.223 0.038 0.000 2.083 47 L HA 0.078 4.418 4.340 0.001 0.000 0.209 47 L C 1.943 178.827 176.870 0.023 0.000 1.083 47 L CA 1.365 56.235 54.840 0.050 0.000 0.752 47 L CB -0.436 41.663 42.059 0.066 0.000 0.899 47 L HN 0.303 nan 8.230 nan 0.000 0.433 48 I N -1.995 118.568 120.570 -0.011 0.000 2.286 48 I HA -0.244 3.927 4.170 0.001 0.000 0.245 48 I C 2.275 178.388 176.117 -0.006 0.000 1.104 48 I CA 0.928 62.217 61.300 -0.018 0.000 1.397 48 I CB -0.202 37.772 38.000 -0.043 0.000 1.072 48 I HN 0.057 nan 8.210 nan 0.000 0.417 49 V N 0.446 120.357 119.914 -0.006 0.000 2.255 49 V HA -0.301 3.819 4.120 0.001 0.000 0.247 49 V C 2.533 178.631 176.094 0.006 0.000 1.051 49 V CA 1.687 63.986 62.300 -0.001 0.000 1.018 49 V CB -0.726 31.097 31.823 0.001 0.000 0.641 49 V HN 0.437 nan 8.190 nan 0.000 0.445 50 Q N -0.463 119.345 119.800 0.014 0.000 2.045 50 Q HA -0.194 4.147 4.340 0.001 0.000 0.206 50 Q C 2.282 178.288 176.000 0.011 0.000 0.991 50 Q CA 1.726 57.539 55.803 0.017 0.000 0.851 50 Q CB -0.588 28.169 28.738 0.031 0.000 0.911 50 Q HN 0.497 nan 8.270 nan 0.000 0.418 51 I N 1.057 121.637 120.570 0.016 0.000 2.264 51 I HA -0.262 3.909 4.170 0.001 0.000 0.248 51 I C 2.054 178.170 176.117 -0.000 0.000 1.111 51 I CA 0.986 62.292 61.300 0.010 0.000 1.382 51 I CB -1.286 36.727 38.000 0.022 0.000 1.060 51 I HN 0.386 nan 8.210 nan 0.000 0.418 52 N N 1.028 119.728 118.700 0.001 0.000 2.272 52 N HA -0.201 4.540 4.740 0.001 0.000 0.185 52 N C 1.894 177.403 175.510 -0.003 0.000 1.014 52 N CA 0.599 53.648 53.050 -0.002 0.000 0.870 52 N CB 0.087 38.573 38.487 -0.001 0.000 0.975 52 N HN 0.354 nan 8.380 nan 0.000 0.433 53 R N -0.063 120.436 120.500 -0.003 0.000 2.154 53 R HA -0.128 4.213 4.340 0.001 0.000 0.248 53 R C 1.844 178.140 176.300 -0.006 0.000 1.155 53 R CA 1.156 57.254 56.100 -0.004 0.000 0.979 53 R CB -0.097 30.201 30.300 -0.004 0.000 0.869 53 R HN 0.179 nan 8.270 nan 0.000 0.452 54 V N -0.097 119.811 119.914 -0.011 0.000 3.307 54 V HA -0.060 4.061 4.120 0.001 0.000 0.253 54 V C 1.806 177.894 176.094 -0.009 0.000 1.149 54 V CA 0.845 63.137 62.300 -0.013 0.000 1.112 54 V CB 0.134 31.941 31.823 -0.027 0.000 0.777 54 V HN 0.205 nan 8.190 nan 0.000 0.464 55 M N -0.916 118.680 119.600 -0.008 0.000 2.447 55 M HA 0.236 4.717 4.480 0.001 0.000 0.266 55 M C 0.681 176.981 176.300 -0.001 0.000 1.120 55 M CA 0.357 55.654 55.300 -0.004 0.000 1.166 55 M CB -0.902 31.696 32.600 -0.003 0.000 1.349 55 M HN 0.347 nan 8.290 nan 0.000 0.463 56 N N 2.023 120.723 118.700 -0.001 0.000 2.708 56 N HA -0.150 4.591 4.740 0.001 0.000 0.255 56 N C -1.021 174.490 175.510 0.001 0.000 1.046 56 N CA 0.387 53.438 53.050 0.000 0.000 0.715 56 N CB -1.654 36.833 38.487 0.001 0.000 0.895 56 N HN 0.370 nan 8.380 nan 0.000 0.545 57 L N 1.057 122.280 121.223 0.001 0.000 2.334 57 L HA 0.419 4.759 4.340 0.001 0.000 0.277 57 L C -1.459 175.412 176.870 0.001 0.000 1.075 57 L CA -1.626 53.215 54.840 0.002 0.000 0.804 57 L CB 0.743 42.803 42.059 0.002 0.000 1.174 57 L HN -0.071 nan 8.230 nan 0.000 0.438 58 P HA -0.023 nan 4.420 nan 0.000 0.266 58 P C -0.687 176.613 177.300 0.000 0.000 1.215 58 P CA -0.496 62.605 63.100 0.001 0.000 0.763 58 P CB 0.601 32.302 31.700 0.001 0.000 0.806 59 K N 4.106 124.506 120.400 -0.000 0.000 2.166 59 K HA -0.106 4.215 4.320 0.001 0.000 0.258 59 K C 0.212 176.812 176.600 -0.001 0.000 1.207 59 K CA 1.187 57.473 56.287 -0.001 0.000 1.227 59 K CB -0.944 31.555 32.500 -0.000 0.000 0.872 59 K HN 0.396 nan 8.250 nan 0.000 0.426 60 D N 1.607 122.006 120.400 -0.001 0.000 2.082 60 D HA -0.160 4.480 4.640 0.001 0.000 0.804 60 D C 0.826 177.125 176.300 -0.002 0.000 0.317 60 D CA 0.354 54.353 54.000 -0.001 0.000 1.296 60 D CB -0.680 40.119 40.800 -0.001 0.000 1.150 60 D HN 0.568 nan 8.370 nan 0.000 0.349 61 Q N 0.657 120.457 119.800 -0.001 0.000 2.245 61 Q HA 0.007 4.348 4.340 0.001 0.000 0.201 61 Q C 2.099 178.099 176.000 -0.000 0.000 0.955 61 Q CA 0.764 56.567 55.803 0.001 0.000 0.870 61 Q CB 0.254 28.994 28.738 0.003 0.000 0.945 61 Q HN 0.211 nan 8.270 nan 0.000 0.461 62 L N 0.171 121.393 121.223 -0.002 0.000 2.179 62 L HA 0.076 4.416 4.340 0.001 0.000 0.208 62 L C 2.062 178.927 176.870 -0.008 0.000 1.096 62 L CA 1.624 56.461 54.840 -0.005 0.000 0.779 62 L CB -0.485 41.571 42.059 -0.005 0.000 0.922 62 L HN 0.203 nan 8.230 nan 0.000 0.443 63 A N -0.168 122.648 122.820 -0.006 0.000 1.873 63 A HA -0.162 4.159 4.320 0.001 0.000 0.215 63 A C 2.235 179.816 177.584 -0.006 0.000 1.186 63 A CA 1.960 53.992 52.037 -0.007 0.000 0.616 63 A CB -0.765 18.232 19.000 -0.004 0.000 0.823 63 A HN 0.436 nan 8.150 nan 0.000 0.442 64 I N -0.629 119.939 120.570 -0.004 0.000 2.099 64 I HA -0.252 3.919 4.170 0.001 0.000 0.239 64 I C 2.408 178.523 176.117 -0.003 0.000 1.066 64 I CA 1.367 62.665 61.300 -0.004 0.000 1.324 64 I CB -0.488 37.510 38.000 -0.005 0.000 1.037 64 I HN 0.158 nan 8.210 nan 0.000 0.401 65 V N 0.120 120.032 119.914 -0.002 0.000 2.278 65 V HA -0.386 3.735 4.120 0.001 0.000 0.251 65 V C 2.665 178.754 176.094 -0.008 0.000 1.062 65 V CA 2.442 64.742 62.300 -0.001 0.000 1.038 65 V CB -0.611 31.211 31.823 -0.003 0.000 0.646 65 V HN 0.502 nan 8.190 nan 0.000 0.447 66 S N -1.235 114.456 115.700 -0.015 0.000 2.370 66 S HA -0.302 4.168 4.470 0.001 0.000 0.226 66 S C 1.991 176.583 174.600 -0.014 0.000 1.033 66 S CA 2.191 60.375 58.200 -0.027 0.000 1.011 66 S CB -0.204 62.979 63.200 -0.029 0.000 0.852 66 S HN 0.739 nan 8.310 nan 0.000 0.457 67 Q N 0.068 119.867 119.800 -0.001 0.000 2.119 67 Q HA 0.040 4.381 4.340 0.001 0.000 0.201 67 Q C 2.196 178.210 176.000 0.022 0.000 0.972 67 Q CA 1.502 57.313 55.803 0.013 0.000 0.847 67 Q CB -0.218 28.524 28.738 0.007 0.000 0.903 67 Q HN 0.573 nan 8.270 nan 0.000 0.433 68 I N -0.063 120.518 120.570 0.018 0.000 2.127 68 I HA -0.290 3.881 4.170 0.001 0.000 0.241 68 I C 2.142 178.292 176.117 0.055 0.000 1.075 68 I CA 1.025 62.349 61.300 0.040 0.000 1.334 68 I CB -0.298 37.730 38.000 0.048 0.000 1.040 68 I HN 0.058 nan 8.210 nan 0.000 0.405 69 V N 0.662 120.590 119.914 0.023 0.000 2.392 69 V HA -0.250 3.871 4.120 0.001 0.000 0.249 69 V C 2.473 178.585 176.094 0.030 0.000 1.059 69 V CA 1.738 64.034 62.300 -0.006 0.000 1.051 69 V CB -0.684 31.101 31.823 -0.065 0.000 0.658 69 V HN 0.420 nan 8.190 nan 0.000 0.455 70 E N -0.028 120.198 120.200 0.043 0.000 2.072 70 E HA -0.141 4.209 4.350 0.001 0.000 0.191 70 E C 2.268 178.989 176.600 0.202 0.000 0.985 70 E CA 1.001 57.462 56.400 0.103 0.000 0.801 70 E CB -0.302 29.442 29.700 0.074 0.000 0.750 70 E HN 0.507 nan 8.360 nan 0.000 0.452 71 L N 0.623 121.950 121.223 0.173 0.000 2.012 71 L HA -0.206 4.134 4.340 0.001 0.000 0.210 71 L C 2.642 179.641 176.870 0.215 0.000 1.073 71 L CA 1.005 55.957 54.840 0.186 0.000 0.748 71 L CB -0.452 41.627 42.059 0.033 0.000 0.891 71 L HN 0.113 nan 8.230 nan 0.000 0.431 72 L N -1.289 120.017 121.223 0.137 0.000 1.976 72 L HA -0.282 4.059 4.340 0.001 0.000 0.209 72 L C 2.685 179.623 176.870 0.113 0.000 1.071 72 L CA 1.493 56.378 54.840 0.074 0.000 0.746 72 L CB -0.830 41.200 42.059 -0.049 0.000 0.890 72 L HN 0.334 nan 8.230 nan 0.000 0.432 73 H N 0.768 119.846 119.070 0.014 0.000 2.251 73 H HA -0.207 4.350 4.556 0.001 0.000 0.294 73 H C 2.156 177.528 175.328 0.073 0.000 1.078 73 H CA 2.328 58.378 56.048 0.004 0.000 1.246 73 H CB -0.191 29.541 29.762 -0.049 0.000 1.358 73 H HN 0.201 nan 8.280 nan 0.000 0.488 74 N N -0.018 118.661 118.700 -0.034 0.000 2.094 74 N HA -0.148 4.593 4.740 0.001 0.000 0.191 74 N C 2.152 177.698 175.510 0.061 0.000 1.023 74 N CA 1.514 54.517 53.050 -0.077 0.000 0.857 74 N CB -0.482 37.981 38.487 -0.040 0.000 1.013 74 N HN 0.354 nan 8.380 nan 0.000 0.426 75 S N 0.561 116.411 115.700 0.250 0.000 2.368 75 S HA -0.107 4.364 4.470 0.001 0.000 0.225 75 S C 2.195 176.927 174.600 0.220 0.000 1.030 75 S CA 1.428 59.797 58.200 0.281 0.000 0.999 75 S CB -0.301 63.141 63.200 0.404 0.000 0.844 75 S HN 0.604 nan 8.310 nan 0.000 0.459 76 S N 1.813 117.641 115.700 0.214 0.000 2.423 76 S HA 0.074 4.545 4.470 0.001 0.000 0.231 76 S C 1.753 176.373 174.600 0.034 0.000 1.014 76 S CA 0.601 58.884 58.200 0.138 0.000 0.965 76 S CB -0.608 62.623 63.200 0.050 0.000 0.785 76 S HN 0.396 nan 8.310 nan 0.000 0.495 77 L N 0.519 121.720 121.223 -0.037 0.000 2.072 77 L HA 0.018 4.359 4.340 0.001 0.000 0.205 77 L C 2.562 179.447 176.870 0.024 0.000 1.079 77 L CA 0.985 55.799 54.840 -0.044 0.000 0.752 77 L CB -0.646 41.333 42.059 -0.133 0.000 0.906 77 L HN 0.309 nan 8.230 nan 0.000 0.436 78 L N -0.341 120.911 121.223 0.048 0.000 2.017 78 L HA -0.243 4.098 4.340 0.001 0.000 0.208 78 L C 2.482 179.394 176.870 0.071 0.000 1.073 78 L CA 1.458 56.352 54.840 0.090 0.000 0.745 78 L CB -0.421 41.702 42.059 0.107 0.000 0.894 78 L HN 0.177 nan 8.230 nan 0.000 0.432 79 I N 0.004 120.603 120.570 0.047 0.000 2.252 79 I HA -0.304 3.867 4.170 0.001 0.000 0.245 79 I C 2.232 178.350 176.117 0.001 0.000 1.102 79 I CA 1.669 62.981 61.300 0.020 0.000 1.385 79 I CB -0.288 37.735 38.000 0.038 0.000 1.064 79 I HN 0.315 nan 8.210 nan 0.000 0.414 80 D N 0.792 121.200 120.400 0.013 0.000 2.182 80 D HA -0.240 4.401 4.640 0.001 0.000 0.201 80 D C 1.683 177.982 176.300 -0.002 0.000 0.986 80 D CA 1.383 55.385 54.000 0.002 0.000 0.847 80 D CB 0.050 40.858 40.800 0.013 0.000 0.942 80 D HN 0.225 nan 8.370 nan 0.000 0.467 81 D N -0.328 120.085 120.400 0.021 0.000 2.183 81 D HA -0.071 4.570 4.640 0.001 0.000 0.203 81 D C 2.138 178.368 176.300 -0.118 0.000 0.969 81 D CA 0.468 54.493 54.000 0.042 0.000 0.842 81 D CB -0.068 40.834 40.800 0.170 0.000 0.957 81 D HN 0.403 nan 8.370 nan 0.000 0.484 82 I N 0.976 121.403 120.570 -0.239 0.000 2.202 82 I HA -0.210 3.961 4.170 0.001 0.000 0.242 82 I C 2.093 178.074 176.117 -0.226 0.000 1.091 82 I CA 1.092 62.119 61.300 -0.454 0.000 1.368 82 I CB -0.048 37.782 38.000 -0.282 0.000 1.058 82 I HN -0.083 nan 8.210 nan 0.000 0.410 83 E N 0.381 120.512 120.200 -0.115 0.000 2.204 83 E HA -0.195 4.156 4.350 0.001 0.000 0.194 83 E C 0.856 177.424 176.600 -0.053 0.000 0.989 83 E CA 0.959 57.319 56.400 -0.067 0.000 0.824 83 E CB 0.043 29.722 29.700 -0.035 0.000 0.756 83 E HN 0.431 nan 8.360 nan 0.000 0.477 84 D N -0.133 120.239 120.400 -0.047 0.000 2.349 84 D HA -0.001 4.640 4.640 0.001 0.000 0.214 84 D C -0.115 176.172 176.300 -0.022 0.000 1.063 84 D CA 0.027 54.014 54.000 -0.021 0.000 0.847 84 D CB 0.019 40.821 40.800 0.003 0.000 0.933 84 D HN -0.010 nan 8.370 nan 0.000 0.513 85 N N 0.441 119.108 118.700 -0.054 0.000 2.727 85 N HA -0.232 4.509 4.740 0.001 0.000 0.249 85 N C -0.714 174.825 175.510 0.048 0.000 1.048 85 N CA 0.672 53.709 53.050 -0.022 0.000 0.714 85 N CB -0.952 37.525 38.487 -0.017 0.000 0.959 85 N HN 0.215 nan 8.380 nan 0.000 0.544 86 A N 0.625 123.499 122.820 0.089 0.000 2.362 86 A HA 0.457 4.778 4.320 0.001 0.000 0.276 86 A C -0.811 176.846 177.584 0.121 0.000 1.153 86 A CA -0.712 51.379 52.037 0.091 0.000 0.813 86 A CB 0.679 19.727 19.000 0.080 0.000 1.081 86 A HN 0.318 nan 8.150 nan 0.000 0.507 87 P HA 0.141 nan 4.420 nan 0.000 0.239 87 P C -0.232 177.026 177.300 -0.071 0.000 1.188 87 P CA 0.621 63.698 63.100 -0.040 0.000 0.794 87 P CB 0.202 31.863 31.700 -0.065 0.000 0.937 88 L N -0.546 120.639 121.223 -0.063 0.000 2.445 88 L HA 0.593 4.933 4.340 0.001 0.000 0.262 88 L C -0.220 176.638 176.870 -0.019 0.000 0.974 88 L CA -1.031 53.772 54.840 -0.062 0.000 0.822 88 L CB 2.739 44.717 42.059 -0.135 0.000 1.339 88 L HN -0.327 nan 8.230 nan 0.000 0.409 89 R N 2.304 122.810 120.500 0.009 0.000 2.472 89 R HA 0.500 4.841 4.340 0.001 0.000 0.294 89 R C -0.763 175.554 176.300 0.029 0.000 1.243 89 R CA -0.823 55.296 56.100 0.032 0.000 1.023 89 R CB 0.460 30.793 30.300 0.054 0.000 1.157 89 R HN 0.486 nan 8.270 nan 0.000 0.530 90 R N 3.371 123.891 120.500 0.033 0.000 3.144 90 R HA -0.157 4.184 4.340 0.001 0.000 0.255 90 R C 0.905 177.220 176.300 0.026 0.000 0.949 90 R CA 1.316 57.441 56.100 0.041 0.000 0.649 90 R CB -1.805 28.528 30.300 0.055 0.000 1.229 90 R HN 1.268 nan 8.270 nan 0.000 0.440 91 G N -1.035 107.774 108.800 0.015 0.000 2.382 91 G HA2 -0.461 3.500 3.960 0.001 0.000 0.259 91 G HA3 -0.461 3.500 3.960 0.001 0.000 0.259 91 G C 0.175 175.077 174.900 0.002 0.000 1.009 91 G CA 1.112 46.219 45.100 0.012 0.000 0.625 91 G HN 0.865 nan 8.290 nan 0.000 0.541 92 Q N 0.302 120.106 119.800 0.006 0.000 2.195 92 Q HA 0.667 5.008 4.340 0.001 0.000 0.250 92 Q C -0.357 175.665 176.000 0.037 0.000 0.988 92 Q CA -0.194 55.621 55.803 0.019 0.000 0.911 92 Q CB 0.962 29.703 28.738 0.005 0.000 1.258 92 Q HN 0.125 nan 8.270 nan 0.000 0.475 93 T N 2.648 117.236 114.554 0.057 0.000 2.888 93 T HA 0.102 4.453 4.350 0.001 0.000 0.301 93 T C -0.152 174.587 174.700 0.065 0.000 1.001 93 T CA 0.174 62.281 62.100 0.012 0.000 1.147 93 T CB 0.220 69.061 68.868 -0.046 0.000 0.931 93 T HN 0.702 nan 8.240 nan 0.000 0.541 94 T N 2.042 116.569 114.554 -0.045 0.000 2.937 94 T HA 0.052 4.403 4.350 0.001 0.000 0.316 94 T C 1.616 176.221 174.700 -0.158 0.000 1.079 94 T CA -0.706 61.364 62.100 -0.050 0.000 1.131 94 T CB 0.524 69.314 68.868 -0.129 0.000 1.000 94 T HN 0.450 nan 8.240 nan 0.000 0.549 95 S N 1.726 117.436 115.700 0.016 0.000 2.370 95 S HA -0.201 4.269 4.470 0.001 0.000 0.226 95 S C 1.774 176.383 174.600 0.015 0.000 1.033 95 S CA 1.817 60.042 58.200 0.041 0.000 1.011 95 S CB -0.756 62.604 63.200 0.266 0.000 0.852 95 S HN 1.072 nan 8.310 nan 0.000 0.457 96 H N 0.475 119.591 119.070 0.077 0.000 2.545 96 H HA 0.213 4.770 4.556 0.001 0.000 0.282 96 H C 1.545 176.872 175.328 -0.001 0.000 1.020 96 H CA 0.738 56.821 56.048 0.058 0.000 1.243 96 H CB -0.417 29.371 29.762 0.043 0.000 1.377 96 H HN 0.301 nan 8.280 nan 0.000 0.581 97 L N -0.338 120.559 121.223 -0.543 0.000 2.375 97 L HA 0.117 4.457 4.340 0.001 0.000 0.215 97 L C 1.827 178.530 176.870 -0.277 0.000 1.108 97 L CA 0.432 55.069 54.840 -0.338 0.000 0.830 97 L CB 0.042 41.892 42.059 -0.349 0.000 0.959 97 L HN 0.336 nan 8.230 nan 0.000 0.457 98 I N -1.704 118.636 120.570 -0.383 0.000 2.628 98 I HA -0.106 4.065 4.170 0.001 0.000 0.255 98 I C 1.418 177.142 176.117 -0.655 0.000 1.119 98 I CA 1.052 61.997 61.300 -0.592 0.000 1.448 98 I CB 0.188 37.603 38.000 -0.974 0.000 1.133 98 I HN 0.070 nan 8.210 nan 0.000 0.438 99 F N 0.842 120.720 119.950 -0.121 0.000 2.704 99 F HA 0.443 4.971 4.527 0.002 0.000 0.304 99 F C 1.165 176.956 175.800 -0.016 0.000 1.094 99 F CA 0.147 58.114 58.000 -0.056 0.000 1.275 99 F CB 0.293 39.270 39.000 -0.039 0.000 1.073 99 F HN 0.052 nan 8.300 nan 0.000 0.586 100 G N 0.334 109.203 108.800 0.115 0.000 2.690 100 G HA2 -0.162 3.798 3.960 0.001 0.000 0.686 100 G HA3 -0.162 3.798 3.960 0.001 0.000 0.686 100 G C 0.342 175.334 174.900 0.153 0.000 1.277 100 G CA -0.601 44.564 45.100 0.108 0.000 0.799 100 G HN -0.102 nan 8.290 nan 0.000 0.613 101 V N 1.966 121.957 119.914 0.129 0.000 2.358 101 V HA -0.094 4.027 4.120 0.001 0.000 0.246 101 V C 0.568 176.707 176.094 0.075 0.000 1.047 101 V CA 2.823 65.186 62.300 0.105 0.000 1.035 101 V CB -1.144 30.708 31.823 0.048 0.000 0.658 101 V HN 0.635 nan 8.190 nan 0.000 0.452 102 P HA -0.113 nan 4.420 nan 0.000 0.213 102 P C 2.069 179.400 177.300 0.052 0.000 1.170 102 P CA 1.851 64.979 63.100 0.048 0.000 0.898 102 P CB -0.095 31.630 31.700 0.042 0.000 0.787 103 S N -1.242 114.500 115.700 0.070 0.000 2.382 103 S HA -0.116 4.354 4.470 0.001 0.000 0.228 103 S C 1.864 176.499 174.600 0.058 0.000 1.027 103 S CA 1.802 60.038 58.200 0.061 0.000 0.991 103 S CB -1.320 61.927 63.200 0.079 0.000 0.823 103 S HN 0.287 nan 8.310 nan 0.000 0.469 104 T N 2.487 117.097 114.554 0.093 0.000 2.777 104 T HA 0.047 4.397 4.350 0.001 0.000 0.266 104 T C 1.743 176.479 174.700 0.060 0.000 1.040 104 T CA 0.994 63.152 62.100 0.097 0.000 1.141 104 T CB -0.368 68.600 68.868 0.167 0.000 0.868 104 T HN 0.310 nan 8.240 nan 0.000 0.444 105 I N 1.715 122.312 120.570 0.044 0.000 2.163 105 I HA -0.214 3.956 4.170 0.001 0.000 0.243 105 I C 2.762 178.879 176.117 0.000 0.000 1.085 105 I CA 1.198 62.504 61.300 0.011 0.000 1.347 105 I CB -0.434 37.573 38.000 0.012 0.000 1.044 105 I HN 0.335 nan 8.210 nan 0.000 0.408 106 N N 0.353 119.065 118.700 0.020 0.000 2.120 106 N HA -0.172 4.568 4.740 0.001 0.000 0.188 106 N C 1.764 177.307 175.510 0.054 0.000 1.024 106 N CA 2.018 55.083 53.050 0.026 0.000 0.852 106 N CB 0.059 38.555 38.487 0.015 0.000 1.003 106 N HN 0.264 nan 8.380 nan 0.000 0.424 107 T N 0.750 115.338 114.554 0.057 0.000 2.746 107 T HA -0.036 4.315 4.350 0.001 0.000 0.267 107 T C 1.933 176.694 174.700 0.102 0.000 1.039 107 T CA 1.279 63.446 62.100 0.111 0.000 1.142 107 T CB -0.345 68.571 68.868 0.079 0.000 0.866 107 T HN 0.431 nan 8.240 nan 0.000 0.444 108 A N 1.895 124.730 122.820 0.024 0.000 1.902 108 A HA -0.121 4.200 4.320 0.001 0.000 0.217 108 A C 2.127 179.498 177.584 -0.355 0.000 1.181 108 A CA 1.700 53.690 52.037 -0.079 0.000 0.623 108 A CB -0.745 18.204 19.000 -0.085 0.000 0.818 108 A HN 0.617 nan 8.150 nan 0.000 0.443 109 N N -2.050 116.469 118.700 -0.301 0.000 2.270 109 N HA -0.142 4.598 4.740 0.001 0.000 0.181 109 N C 1.718 177.257 175.510 0.047 0.000 1.016 109 N CA 1.224 54.069 53.050 -0.342 0.000 0.870 109 N CB -0.250 38.197 38.487 -0.068 0.000 0.979 109 N HN 0.611 nan 8.380 nan 0.000 0.431 110 Y N 1.797 122.099 120.300 0.003 0.000 2.181 110 Y HA -0.117 4.433 4.550 0.001 0.000 0.288 110 Y C 2.118 178.064 175.900 0.077 0.000 1.146 110 Y CA 1.339 59.492 58.100 0.088 0.000 1.164 110 Y CB -0.134 38.330 38.460 0.006 0.000 0.982 110 Y HN -0.003 nan 8.280 nan 0.000 0.515 111 M N -0.905 118.612 119.600 -0.138 0.000 2.229 111 M HA -0.235 4.246 4.480 0.001 0.000 0.264 111 M C 2.065 178.343 176.300 -0.036 0.000 1.063 111 M CA 1.242 56.400 55.300 -0.236 0.000 1.114 111 M CB -1.670 30.794 32.600 -0.227 0.000 1.387 111 M HN 0.461 nan 8.290 nan 0.000 0.420 112 Y N -0.761 119.444 120.300 -0.158 0.000 2.128 112 Y HA -0.289 4.262 4.550 0.001 0.000 0.284 112 Y C 2.279 178.006 175.900 -0.288 0.000 1.154 112 Y CA 0.918 58.877 58.100 -0.235 0.000 1.149 112 Y CB -0.522 37.683 38.460 -0.425 0.000 0.976 112 Y HN 0.071 nan 8.280 nan 0.000 0.505 113 F N -0.485 119.543 119.950 0.129 0.000 2.407 113 F HA -0.141 4.386 4.527 0.001 0.000 0.299 113 F C 2.201 177.928 175.800 -0.121 0.000 1.097 113 F CA 0.586 58.594 58.000 0.012 0.000 1.422 113 F CB -0.166 38.831 39.000 -0.005 0.000 1.067 113 F HN -0.081 nan 8.300 nan 0.000 0.539 114 R N 0.263 120.692 120.500 -0.119 0.000 2.115 114 R HA 0.038 4.379 4.340 0.001 0.000 0.226 114 R C 2.351 178.579 176.300 -0.120 0.000 1.100 114 R CA 1.075 57.052 56.100 -0.206 0.000 0.980 114 R CB -1.124 28.947 30.300 -0.381 0.000 0.875 114 R HN 0.293 nan 8.270 nan 0.000 0.445 115 A N 1.189 123.966 122.820 -0.072 0.000 1.898 115 A HA -0.099 4.222 4.320 0.001 0.000 0.216 115 A C 2.179 179.657 177.584 -0.177 0.000 1.181 115 A CA 1.241 53.261 52.037 -0.028 0.000 0.620 115 A CB -0.425 18.646 19.000 0.119 0.000 0.819 115 A HN 0.264 nan 8.150 nan 0.000 0.442 116 M N -0.894 118.571 119.600 -0.225 0.000 2.358 116 M HA -0.184 4.296 4.480 0.001 0.000 0.264 116 M C 2.144 178.250 176.300 -0.323 0.000 1.064 116 M CA 1.953 56.897 55.300 -0.595 0.000 1.093 116 M CB -0.119 32.343 32.600 -0.230 0.000 1.401 116 M HN 0.613 nan 8.290 nan 0.000 0.440 117 Q N 0.166 119.879 119.800 -0.146 0.000 2.269 117 Q HA -0.029 4.312 4.340 0.001 0.000 0.201 117 Q C 1.808 177.761 176.000 -0.078 0.000 0.946 117 Q CA 0.649 56.404 55.803 -0.079 0.000 0.877 117 Q CB 0.094 28.801 28.738 -0.050 0.000 0.963 117 Q HN 0.583 nan 8.270 nan 0.000 0.472 118 L N -0.202 120.962 121.223 -0.099 0.000 2.291 118 L HA -0.110 4.230 4.340 0.001 0.000 0.214 118 L C 2.074 178.909 176.870 -0.058 0.000 1.120 118 L CA 0.233 55.032 54.840 -0.068 0.000 0.799 118 L CB -0.047 41.977 42.059 -0.059 0.000 0.925 118 L HN 0.129 nan 8.230 nan 0.000 0.446 119 V N -0.757 119.091 119.914 -0.110 0.000 2.490 119 V HA -0.256 3.865 4.120 0.001 0.000 0.250 119 V C 2.376 178.549 176.094 0.131 0.000 1.061 119 V CA 1.985 64.245 62.300 -0.067 0.000 1.064 119 V CB -0.314 31.349 31.823 -0.266 0.000 0.670 119 V HN 0.456 nan 8.190 nan 0.000 0.461 120 S N -0.337 115.454 115.700 0.152 0.000 2.474 120 S HA -0.176 4.294 4.470 0.001 0.000 0.235 120 S C 1.529 176.107 174.600 -0.037 0.000 0.997 120 S CA 0.845 59.089 58.200 0.074 0.000 0.949 120 S CB -0.248 62.900 63.200 -0.086 0.000 0.766 120 S HN 0.728 nan 8.310 nan 0.000 0.517 121 Q N 0.086 119.880 119.800 -0.010 0.000 2.204 121 Q HA 0.352 4.693 4.340 0.001 0.000 0.209 121 Q C 1.118 177.116 176.000 -0.002 0.000 0.861 121 Q CA -0.084 55.706 55.803 -0.022 0.000 0.971 121 Q CB 0.010 28.733 28.738 -0.026 0.000 1.095 121 Q HN 0.461 nan 8.270 nan 0.000 0.486 122 L N -0.965 120.273 121.223 0.025 0.000 2.298 122 L HA 0.154 4.494 4.340 0.001 0.000 0.209 122 L C 1.030 177.918 176.870 0.030 0.000 1.084 122 L CA 0.687 55.544 54.840 0.028 0.000 0.816 122 L CB 0.684 42.767 42.059 0.041 0.000 0.967 122 L HN 0.035 nan 8.230 nan 0.000 0.460 123 T N -2.185 112.395 114.554 0.042 0.000 2.821 123 T HA 0.285 4.636 4.350 0.001 0.000 0.306 123 T C 0.242 174.939 174.700 -0.005 0.000 1.313 123 T CA 0.052 62.171 62.100 0.031 0.000 1.012 123 T CB 1.686 70.592 68.868 0.063 0.000 1.298 123 T HN 0.096 nan 8.240 nan 0.000 0.502 124 T N -0.592 113.952 114.554 -0.016 0.000 3.043 124 T HA 0.370 4.721 4.350 0.001 0.000 0.272 124 T C 0.064 174.749 174.700 -0.025 0.000 0.990 124 T CA -0.398 61.670 62.100 -0.053 0.000 0.897 124 T CB -0.026 68.811 68.868 -0.052 0.000 1.111 124 T HN 0.469 nan 8.240 nan 0.000 0.529 125 K N 2.877 123.286 120.400 0.015 0.000 2.349 125 K HA 0.151 4.471 4.320 0.001 0.000 0.289 125 K C 1.357 177.997 176.600 0.066 0.000 1.064 125 K CA -0.062 56.245 56.287 0.033 0.000 0.947 125 K CB 1.441 33.965 32.500 0.039 0.000 1.007 125 K HN 0.591 nan 8.250 nan 0.000 0.478 126 E N 3.397 123.628 120.200 0.052 0.000 2.130 126 E HA -0.188 4.163 4.350 0.001 0.000 0.196 126 E C -1.133 175.549 176.600 0.138 0.000 0.998 126 E CA 0.969 57.418 56.400 0.082 0.000 0.806 126 E CB -0.716 29.010 29.700 0.043 0.000 0.738 126 E HN 0.365 nan 8.360 nan 0.000 0.459 127 P HA -0.051 nan 4.420 nan 0.000 0.215 127 P C 1.684 179.063 177.300 0.132 0.000 1.160 127 P CA 0.493 63.667 63.100 0.124 0.000 0.869 127 P CB -0.094 31.651 31.700 0.076 0.000 0.782 128 L N -1.428 119.859 121.223 0.106 0.000 2.189 128 L HA -0.192 4.149 4.340 0.001 0.000 0.214 128 L C 2.298 179.251 176.870 0.137 0.000 1.097 128 L CA 1.748 56.645 54.840 0.095 0.000 0.764 128 L CB -1.292 40.813 42.059 0.077 0.000 0.900 128 L HN -0.072 nan 8.230 nan 0.000 0.436 129 Y N -0.690 119.638 120.300 0.046 0.000 2.153 129 Y HA -0.243 4.308 4.550 0.001 0.000 0.289 129 Y C 2.759 178.717 175.900 0.098 0.000 1.127 129 Y CA 2.088 60.212 58.100 0.041 0.000 1.131 129 Y CB -0.721 37.749 38.460 0.016 0.000 0.995 129 Y HN 0.419 nan 8.280 nan 0.000 0.505 130 H N -0.380 118.678 119.070 -0.019 0.000 2.426 130 H HA -0.181 4.375 4.556 0.001 0.000 0.298 130 H C 1.434 176.688 175.328 -0.123 0.000 1.107 130 H CA 1.241 57.226 56.048 -0.106 0.000 1.298 130 H CB 0.147 29.911 29.762 0.003 0.000 1.377 130 H HN 0.388 nan 8.280 nan 0.000 0.519 131 N N 0.194 118.890 118.700 -0.006 0.000 2.376 131 N HA -0.064 4.677 4.740 0.001 0.000 0.177 131 N C 1.943 177.416 175.510 -0.062 0.000 1.024 131 N CA 0.426 53.435 53.050 -0.069 0.000 0.893 131 N CB 0.209 38.674 38.487 -0.037 0.000 0.980 131 N HN 0.417 nan 8.380 nan 0.000 0.439 132 L N 0.378 121.552 121.223 -0.081 0.000 2.095 132 L HA 0.008 4.349 4.340 0.001 0.000 0.204 132 L C 2.031 178.836 176.870 -0.108 0.000 1.080 132 L CA 0.536 55.330 54.840 -0.077 0.000 0.759 132 L CB -0.199 41.823 42.059 -0.062 0.000 0.914 132 L HN 0.039 nan 8.230 nan 0.000 0.439 133 I N 0.112 120.521 120.570 -0.268 0.000 2.226 133 I HA -0.236 3.935 4.170 0.001 0.000 0.245 133 I C 2.561 178.671 176.117 -0.012 0.000 1.100 133 I CA 1.627 62.798 61.300 -0.214 0.000 1.374 133 I CB -1.227 36.534 38.000 -0.398 0.000 1.057 133 I HN 0.250 nan 8.210 nan 0.000 0.413 134 T N 1.516 116.050 114.554 -0.034 0.000 2.684 134 T HA -0.156 4.194 4.350 0.001 0.000 0.267 134 T C 2.057 176.755 174.700 -0.004 0.000 1.036 134 T CA 1.417 63.503 62.100 -0.022 0.000 1.148 134 T CB -0.247 68.564 68.868 -0.095 0.000 0.863 134 T HN 0.223 nan 8.240 nan 0.000 0.436 135 I N 0.112 120.681 120.570 -0.000 0.000 2.179 135 I HA -0.129 4.042 4.170 0.001 0.000 0.242 135 I C 2.102 178.238 176.117 0.032 0.000 1.088 135 I CA 1.348 62.652 61.300 0.008 0.000 1.357 135 I CB -0.399 37.608 38.000 0.012 0.000 1.051 135 I HN 0.167 nan 8.210 nan 0.000 0.409 136 F N 1.915 121.812 119.950 -0.087 0.000 2.069 136 F HA -0.295 4.232 4.527 0.001 0.000 0.298 136 F C 2.425 178.168 175.800 -0.095 0.000 1.113 136 F CA 1.858 59.801 58.000 -0.094 0.000 1.214 136 F CB -0.454 38.484 39.000 -0.103 0.000 0.978 136 F HN 0.058 nan 8.300 nan 0.000 0.474 137 N N 0.848 119.618 118.700 0.117 0.000 2.007 137 N HA -0.233 4.507 4.740 0.001 0.000 0.197 137 N C 1.851 177.302 175.510 -0.098 0.000 1.050 137 N CA 2.198 55.252 53.050 0.006 0.000 0.856 137 N CB -0.489 38.034 38.487 0.060 0.000 1.050 137 N HN 0.499 nan 8.380 nan 0.000 0.423 138 E N 0.244 120.407 120.200 -0.062 0.000 2.070 138 E HA -0.191 4.160 4.350 0.001 0.000 0.197 138 E C 1.734 178.278 176.600 -0.094 0.000 1.004 138 E CA 1.028 57.388 56.400 -0.066 0.000 0.805 138 E CB -0.047 29.626 29.700 -0.045 0.000 0.744 138 E HN 0.382 nan 8.360 nan 0.000 0.451 139 E N 0.540 120.664 120.200 -0.126 0.000 2.106 139 E HA -0.120 4.231 4.350 0.001 0.000 0.192 139 E C 2.247 178.734 176.600 -0.188 0.000 0.984 139 E CA 0.599 56.915 56.400 -0.140 0.000 0.806 139 E CB -0.166 29.451 29.700 -0.137 0.000 0.750 139 E HN 0.305 nan 8.360 nan 0.000 0.458 140 L N 0.396 121.438 121.223 -0.303 0.000 2.141 140 L HA -0.085 4.256 4.340 0.001 0.000 0.209 140 L C 2.455 179.273 176.870 -0.088 0.000 1.094 140 L CA 0.642 55.304 54.840 -0.297 0.000 0.763 140 L CB -0.199 41.525 42.059 -0.558 0.000 0.908 140 L HN 0.081 nan 8.230 nan 0.000 0.437 141 I N -0.127 120.375 120.570 -0.112 0.000 2.252 141 I HA -0.271 3.900 4.170 0.001 0.000 0.245 141 I C 2.013 178.121 176.117 -0.015 0.000 1.102 141 I CA 0.976 62.242 61.300 -0.056 0.000 1.385 141 I CB -0.259 37.703 38.000 -0.063 0.000 1.064 141 I HN 0.375 nan 8.210 nan 0.000 0.414 142 N N 0.710 119.386 118.700 -0.041 0.000 2.188 142 N HA -0.156 4.585 4.740 0.001 0.000 0.184 142 N C 1.767 177.253 175.510 -0.040 0.000 1.018 142 N CA 0.972 53.999 53.050 -0.039 0.000 0.858 142 N CB -0.412 38.049 38.487 -0.044 0.000 0.989 142 N HN 0.220 nan 8.380 nan 0.000 0.426 143 L N 0.804 122.000 121.223 -0.045 0.000 2.046 143 L HA -0.114 4.226 4.340 0.001 0.000 0.208 143 L C 1.750 178.543 176.870 -0.129 0.000 1.077 143 L CA 1.889 56.676 54.840 -0.088 0.000 0.747 143 L CB -0.712 41.269 42.059 -0.130 0.000 0.896 143 L HN 0.136 nan 8.230 nan 0.000 0.432 144 H N -0.791 118.223 119.070 -0.093 0.000 2.423 144 H HA 0.006 4.563 4.556 0.001 0.000 0.297 144 H C 2.333 177.620 175.328 -0.068 0.000 1.075 144 H CA 1.494 57.504 56.048 -0.063 0.000 1.342 144 H CB 0.008 29.740 29.762 -0.049 0.000 1.395 144 H HN 0.288 nan 8.280 nan 0.000 0.530 145 R N -0.489 120.020 120.500 0.014 0.000 2.066 145 R HA -0.060 4.281 4.340 0.001 0.000 0.232 145 R C 2.592 178.824 176.300 -0.113 0.000 1.131 145 R CA 1.123 57.194 56.100 -0.049 0.000 0.955 145 R CB -0.529 29.738 30.300 -0.054 0.000 0.851 145 R HN 0.374 nan 8.270 nan 0.000 0.432 146 G N 0.640 109.372 108.800 -0.113 0.000 2.446 146 G HA2 -0.353 3.607 3.960 0.001 0.000 0.217 146 G HA3 -0.353 3.607 3.960 0.001 0.000 0.217 146 G C 1.390 176.186 174.900 -0.173 0.000 1.168 146 G CA 0.817 45.826 45.100 -0.152 0.000 0.771 146 G HN 0.245 nan 8.290 nan 0.000 0.551 147 Q N 0.597 120.314 119.800 -0.139 0.000 2.084 147 Q HA 0.039 4.380 4.340 0.001 0.000 0.202 147 Q C 2.583 178.518 176.000 -0.108 0.000 0.978 147 Q CA 2.068 57.797 55.803 -0.123 0.000 0.844 147 Q CB -0.963 27.682 28.738 -0.154 0.000 0.898 147 Q HN 0.330 nan 8.270 nan 0.000 0.426 148 G N 0.373 109.116 108.800 -0.095 0.000 2.418 148 G HA2 -0.232 3.728 3.960 0.001 0.000 0.217 148 G HA3 -0.232 3.728 3.960 0.001 0.000 0.217 148 G C 1.267 176.090 174.900 -0.128 0.000 1.158 148 G CA 0.887 45.951 45.100 -0.060 0.000 0.771 148 G HN 0.384 nan 8.290 nan 0.000 0.545 149 L N 1.084 122.129 121.223 -0.297 0.000 2.027 149 L HA 0.051 4.392 4.340 0.001 0.000 0.206 149 L C 2.238 178.670 176.870 -0.731 0.000 1.074 149 L CA 2.191 56.653 54.840 -0.630 0.000 0.745 149 L CB -0.982 40.587 42.059 -0.816 0.000 0.898 149 L HN 0.258 nan 8.230 nan 0.000 0.433 150 D N -0.669 119.462 120.400 -0.449 0.000 2.116 150 D HA -0.239 4.401 4.640 0.001 0.000 0.193 150 D C 2.248 178.550 176.300 0.003 0.000 0.998 150 D CA 1.828 55.729 54.000 -0.166 0.000 0.836 150 D CB -0.070 40.688 40.800 -0.070 0.000 0.951 150 D HN 0.433 nan 8.370 nan 0.000 0.449 151 I N -0.675 119.889 120.570 -0.009 0.000 2.252 151 I HA -0.236 3.935 4.170 0.001 0.000 0.245 151 I C 2.015 178.200 176.117 0.113 0.000 1.102 151 I CA 0.813 62.144 61.300 0.050 0.000 1.385 151 I CB -0.394 37.627 38.000 0.035 0.000 1.064 151 I HN 0.154 nan 8.210 nan 0.000 0.414 152 Y N 1.139 121.446 120.300 0.012 0.000 2.097 152 Y HA -0.314 4.237 4.550 0.002 0.000 0.282 152 Y C 2.386 178.478 175.900 0.320 0.000 1.152 152 Y CA 1.858 60.054 58.100 0.159 0.000 1.136 152 Y CB -0.259 38.180 38.460 -0.035 0.000 0.975 152 Y HN 0.100 nan 8.280 nan 0.000 0.498 153 W N 0.806 122.326 121.300 0.366 0.000 2.318 153 W HA -0.228 4.432 4.660 0.001 0.000 0.313 153 W C 2.763 179.357 176.519 0.125 0.000 1.221 153 W CA 1.810 59.307 57.345 0.254 0.000 1.266 153 W CB -1.304 28.267 29.460 0.186 0.000 1.150 153 W HN 0.168 nan 8.180 nan 0.000 0.496 154 R N 0.481 121.179 120.500 0.329 0.000 2.073 154 R HA -0.158 4.182 4.340 0.001 0.000 0.234 154 R C 1.436 177.768 176.300 0.052 0.000 1.134 154 R CA 2.122 58.318 56.100 0.160 0.000 0.952 154 R CB -0.462 29.908 30.300 0.117 0.000 0.850 154 R HN -0.031 nan 8.270 nan 0.000 0.433 155 D N -0.837 119.558 120.400 -0.009 0.000 2.323 155 D HA -0.052 4.589 4.640 0.001 0.000 0.209 155 D C 0.800 176.875 176.300 -0.374 0.000 0.973 155 D CA 0.780 54.667 54.000 -0.187 0.000 0.874 155 D CB 0.105 40.761 40.800 -0.240 0.000 0.930 155 D HN 0.235 nan 8.370 nan 0.000 0.521 156 F N 0.144 119.964 119.950 -0.217 0.000 2.695 156 F HA 0.196 4.724 4.527 0.002 0.000 0.303 156 F C 0.646 176.417 175.800 -0.049 0.000 1.091 156 F CA -0.682 57.194 58.000 -0.206 0.000 1.300 156 F CB 0.272 39.013 39.000 -0.432 0.000 1.071 156 F HN -0.162 nan 8.300 nan 0.000 0.578 157 L N 4.020 125.303 121.223 0.101 0.000 2.559 157 L HA 0.060 4.401 4.340 0.001 0.000 0.282 157 L C -1.646 175.247 176.870 0.039 0.000 1.232 157 L CA -0.748 54.139 54.840 0.078 0.000 0.885 157 L CB 0.182 42.267 42.059 0.044 0.000 1.131 157 L HN -0.112 nan 8.230 nan 0.000 0.498 158 P HA 0.081 nan 4.420 nan 0.000 0.250 158 P C 0.337 177.691 177.300 0.090 0.000 1.808 158 P CA -0.186 62.947 63.100 0.055 0.000 1.117 158 P CB 0.359 32.075 31.700 0.027 0.000 1.602 159 E N 0.897 121.184 120.200 0.145 0.000 2.077 159 E HA -0.082 4.269 4.350 0.001 0.000 0.193 159 E C 0.065 176.746 176.600 0.136 0.000 0.989 159 E CA 0.942 57.437 56.400 0.159 0.000 0.800 159 E CB 0.053 29.894 29.700 0.235 0.000 0.746 159 E HN 0.342 nan 8.360 nan 0.000 0.452 160 I N 1.514 122.180 120.570 0.160 0.000 2.466 160 I HA 0.314 4.484 4.170 0.001 0.000 0.289 160 I C -0.627 175.461 176.117 -0.048 0.000 1.026 160 I CA -0.613 60.739 61.300 0.087 0.000 1.078 160 I CB 2.098 40.214 38.000 0.195 0.000 1.249 160 I HN -0.031 nan 8.210 nan 0.000 0.429 161 I N 8.058 128.562 120.570 -0.110 0.000 2.328 161 I HA 0.310 4.480 4.170 0.001 0.000 0.287 161 I C -1.924 173.998 176.117 -0.325 0.000 1.012 161 I CA -1.766 59.422 61.300 -0.187 0.000 1.195 161 I CB 1.505 39.460 38.000 -0.074 0.000 1.350 161 I HN 0.309 nan 8.210 nan 0.000 0.464 162 P HA 0.103 nan 4.420 nan 0.000 0.272 162 P C -0.202 176.875 177.300 -0.371 0.000 1.230 162 P CA -0.063 62.615 63.100 -0.703 0.000 0.788 162 P CB 0.850 31.669 31.700 -1.468 0.000 0.949 163 T N -2.396 112.009 114.554 -0.249 0.000 2.923 163 T HA 0.159 4.509 4.350 0.001 0.000 0.281 163 T C 1.301 175.938 174.700 -0.105 0.000 0.995 163 T CA -0.461 61.546 62.100 -0.156 0.000 0.985 163 T CB 1.021 69.836 68.868 -0.087 0.000 1.114 163 T HN 0.468 nan 8.240 nan 0.000 0.548 164 Q N -0.205 119.535 119.800 -0.101 0.000 2.096 164 Q HA -0.192 4.149 4.340 0.001 0.000 0.204 164 Q C 2.144 178.216 176.000 0.121 0.000 0.982 164 Q CA 1.979 57.747 55.803 -0.057 0.000 0.850 164 Q CB -0.134 28.564 28.738 -0.067 0.000 0.901 164 Q HN 0.904 nan 8.270 nan 0.000 0.422 165 E N -0.093 120.166 120.200 0.099 0.000 2.031 165 E HA -0.232 4.118 4.350 0.001 0.000 0.193 165 E C 2.036 178.730 176.600 0.158 0.000 0.994 165 E CA 1.431 57.910 56.400 0.132 0.000 0.800 165 E CB -0.102 29.652 29.700 0.090 0.000 0.752 165 E HN 0.388 nan 8.360 nan 0.000 0.447 166 M N -0.253 119.424 119.600 0.128 0.000 2.082 166 M HA -0.214 4.266 4.480 0.001 0.000 0.258 166 M C 2.313 178.826 176.300 0.354 0.000 1.069 166 M CA 1.869 57.294 55.300 0.209 0.000 1.102 166 M CB -0.584 32.076 32.600 0.101 0.000 1.336 166 M HN 0.283 nan 8.290 nan 0.000 0.404 167 Y N 1.282 121.671 120.300 0.149 0.000 2.081 167 Y HA -0.278 4.273 4.550 0.001 0.000 0.280 167 Y C 1.976 178.027 175.900 0.252 0.000 1.163 167 Y CA 1.893 60.143 58.100 0.250 0.000 1.135 167 Y CB -0.400 38.111 38.460 0.086 0.000 0.970 167 Y HN 0.075 nan 8.280 nan 0.000 0.498 168 L N 0.435 121.869 121.223 0.352 0.000 2.127 168 L HA -0.273 4.067 4.340 0.001 0.000 0.211 168 L C 1.987 178.909 176.870 0.087 0.000 1.089 168 L CA 1.337 56.318 54.840 0.234 0.000 0.757 168 L CB -0.599 41.637 42.059 0.295 0.000 0.899 168 L HN 0.356 nan 8.230 nan 0.000 0.434 169 N N -0.604 118.159 118.700 0.105 0.000 2.354 169 N HA -0.143 4.597 4.740 0.001 0.000 0.179 169 N C 1.809 177.323 175.510 0.006 0.000 1.021 169 N CA 0.871 53.957 53.050 0.061 0.000 0.887 169 N CB -0.154 38.383 38.487 0.083 0.000 0.974 169 N HN 0.279 nan 8.380 nan 0.000 0.437 170 M N 0.960 120.559 119.600 -0.001 0.000 2.132 170 M HA -0.067 4.414 4.480 0.001 0.000 0.263 170 M C 1.493 177.706 176.300 -0.144 0.000 1.065 170 M CA 1.189 56.422 55.300 -0.111 0.000 1.122 170 M CB -0.348 32.169 32.600 -0.139 0.000 1.365 170 M HN -0.140 nan 8.290 nan 0.000 0.411 171 V N 0.906 120.706 119.914 -0.190 0.000 2.343 171 V HA -0.301 3.820 4.120 0.001 0.000 0.247 171 V C 2.718 178.776 176.094 -0.059 0.000 1.051 171 V CA 1.463 63.676 62.300 -0.145 0.000 1.036 171 V CB -0.831 30.903 31.823 -0.148 0.000 0.654 171 V HN 0.467 nan 8.190 nan 0.000 0.451 172 M N -0.141 119.435 119.600 -0.040 0.000 2.213 172 M HA -0.141 4.340 4.480 0.001 0.000 0.263 172 M C 2.047 178.333 176.300 -0.024 0.000 1.062 172 M CA 1.532 56.818 55.300 -0.023 0.000 1.105 172 M CB -1.208 31.387 32.600 -0.008 0.000 1.385 172 M HN 0.479 nan 8.290 nan 0.000 0.417 173 N N -0.099 118.578 118.700 -0.039 0.000 2.197 173 N HA -0.107 4.633 4.740 0.001 0.000 0.184 173 N C 1.731 177.215 175.510 -0.043 0.000 1.030 173 N CA 0.951 53.975 53.050 -0.045 0.000 0.851 173 N CB -0.024 38.424 38.487 -0.065 0.000 1.003 173 N HN 0.363 nan 8.380 nan 0.000 0.430 174 K N 0.741 121.108 120.400 -0.054 0.000 1.965 174 K HA -0.045 4.276 4.320 0.001 0.000 0.214 174 K C 1.866 178.481 176.600 0.025 0.000 1.042 174 K CA 1.695 57.958 56.287 -0.040 0.000 0.950 174 K CB -0.227 32.240 32.500 -0.055 0.000 0.733 174 K HN 0.001 nan 8.250 nan 0.000 0.441 175 T N -0.015 114.577 114.554 0.064 0.000 2.833 175 T HA -0.085 4.266 4.350 0.001 0.000 0.269 175 T C 1.733 176.572 174.700 0.231 0.000 1.054 175 T CA 1.225 63.435 62.100 0.183 0.000 1.135 175 T CB -0.431 68.528 68.868 0.152 0.000 0.869 175 T HN 0.555 nan 8.240 nan 0.000 0.466 176 G N 0.869 109.724 108.800 0.092 0.000 2.443 176 G HA2 0.045 4.006 3.960 0.001 0.000 0.219 176 G HA3 0.045 4.006 3.960 0.001 0.000 0.219 176 G C 1.664 176.621 174.900 0.094 0.000 1.131 176 G CA 0.756 45.904 45.100 0.080 0.000 0.775 176 G HN 0.551 nan 8.290 nan 0.000 0.547 177 G N 0.995 109.823 108.800 0.047 0.000 2.459 177 G HA2 -0.198 3.763 3.960 0.001 0.000 0.217 177 G HA3 -0.198 3.763 3.960 0.001 0.000 0.217 177 G C 1.733 176.621 174.900 -0.021 0.000 1.183 177 G CA 0.764 45.858 45.100 -0.009 0.000 0.776 177 G HN 0.399 nan 8.290 nan 0.000 0.552 178 L N -1.006 120.209 121.223 -0.013 0.000 2.141 178 L HA 0.153 4.494 4.340 0.001 0.000 0.209 178 L C 2.615 179.377 176.870 -0.181 0.000 1.094 178 L CA 0.638 55.410 54.840 -0.113 0.000 0.763 178 L CB -0.101 41.876 42.059 -0.136 0.000 0.908 178 L HN 0.220 nan 8.230 nan 0.000 0.437 179 F N -0.573 119.336 119.950 -0.068 0.000 2.149 179 F HA -0.099 4.429 4.527 0.001 0.000 0.294 179 F C 2.641 178.411 175.800 -0.052 0.000 1.095 179 F CA 1.110 59.068 58.000 -0.070 0.000 1.276 179 F CB -0.235 38.718 39.000 -0.077 0.000 1.023 179 F HN -0.148 nan 8.300 nan 0.000 0.480 180 R N -0.125 120.453 120.500 0.131 0.000 2.092 180 R HA -0.150 4.191 4.340 0.001 0.000 0.231 180 R C 2.120 178.428 176.300 0.013 0.000 1.119 180 R CA 1.213 57.349 56.100 0.059 0.000 0.970 180 R CB -0.843 29.477 30.300 0.034 0.000 0.864 180 R HN 0.243 nan 8.270 nan 0.000 0.440 181 L N 0.953 122.164 121.223 -0.020 0.000 1.990 181 L HA -0.203 4.138 4.340 0.001 0.000 0.213 181 L C 1.940 178.797 176.870 -0.022 0.000 1.072 181 L CA 2.059 56.875 54.840 -0.041 0.000 0.755 181 L CB -0.848 41.156 42.059 -0.092 0.000 0.889 181 L HN 0.072 nan 8.230 nan 0.000 0.432 182 T N -0.183 114.346 114.554 -0.042 0.000 2.684 182 T HA -0.217 4.134 4.350 0.001 0.000 0.267 182 T C 1.828 176.523 174.700 -0.007 0.000 1.036 182 T CA 1.891 63.968 62.100 -0.039 0.000 1.148 182 T CB -0.475 68.341 68.868 -0.086 0.000 0.863 182 T HN 0.344 nan 8.240 nan 0.000 0.436 183 L N 0.688 121.918 121.223 0.013 0.000 2.093 183 L HA 0.061 4.402 4.340 0.001 0.000 0.208 183 L C 2.518 179.399 176.870 0.018 0.000 1.085 183 L CA 1.580 56.437 54.840 0.028 0.000 0.755 183 L CB -0.245 41.849 42.059 0.058 0.000 0.904 183 L HN 0.041 nan 8.230 nan 0.000 0.435 184 R N -1.023 119.485 120.500 0.014 0.000 2.148 184 R HA -0.041 4.300 4.340 0.001 0.000 0.223 184 R C 2.178 178.484 176.300 0.009 0.000 1.088 184 R CA 1.097 57.202 56.100 0.009 0.000 0.985 184 R CB -0.267 30.036 30.300 0.005 0.000 0.880 184 R HN 0.388 nan 8.270 nan 0.000 0.451 185 L N 0.081 121.311 121.223 0.013 0.000 2.023 185 L HA -0.148 4.192 4.340 0.001 0.000 0.205 185 L C 2.504 179.381 176.870 0.012 0.000 1.073 185 L CA 1.354 56.204 54.840 0.017 0.000 0.745 185 L CB -0.282 41.792 42.059 0.025 0.000 0.900 185 L HN 0.206 nan 8.230 nan 0.000 0.435 186 M N -0.546 119.059 119.600 0.009 0.000 2.082 186 M HA -0.276 4.205 4.480 0.001 0.000 0.258 186 M C 2.154 178.457 176.300 0.005 0.000 1.069 186 M CA 1.870 57.174 55.300 0.006 0.000 1.102 186 M CB -0.372 32.231 32.600 0.004 0.000 1.336 186 M HN 0.207 nan 8.290 nan 0.000 0.404 187 E N -0.214 119.989 120.200 0.005 0.000 2.153 187 E HA -0.177 4.174 4.350 0.001 0.000 0.194 187 E C 1.948 178.551 176.600 0.005 0.000 0.988 187 E CA 1.224 57.625 56.400 0.002 0.000 0.811 187 E CB -0.110 29.590 29.700 0.001 0.000 0.746 187 E HN 0.535 nan 8.360 nan 0.000 0.466 188 A N 0.598 123.422 122.820 0.007 0.000 2.016 188 A HA -0.043 4.278 4.320 0.001 0.000 0.217 188 A C 2.030 179.622 177.584 0.013 0.000 1.162 188 A CA 0.644 52.687 52.037 0.009 0.000 0.662 188 A CB -0.184 18.821 19.000 0.008 0.000 0.812 188 A HN 0.122 nan 8.150 nan 0.000 0.450 189 L N -0.542 120.689 121.223 0.013 0.000 2.446 189 L HA 0.061 4.402 4.340 0.001 0.000 0.219 189 L C 1.298 178.175 176.870 0.011 0.000 1.116 189 L CA -0.028 54.821 54.840 0.015 0.000 0.844 189 L CB -0.145 41.923 42.059 0.015 0.000 0.970 189 L HN 0.298 nan 8.230 nan 0.000 0.457 190 S N 1.116 116.821 115.700 0.008 0.000 2.626 190 S HA -0.012 4.458 4.470 0.001 0.000 0.303 190 S C -0.922 173.683 174.600 0.007 0.000 1.256 190 S CA -0.927 57.277 58.200 0.006 0.000 1.069 190 S CB 0.577 63.779 63.200 0.003 0.000 0.807 190 S HN 0.130 nan 8.310 nan 0.000 0.500 191 P HA 0.075 nan 4.420 nan 0.000 0.228 191 P C 0.497 177.801 177.300 0.006 0.000 1.166 191 P CA 0.047 63.151 63.100 0.007 0.000 0.812 191 P CB -0.013 31.690 31.700 0.006 0.000 0.857 198 S N 1.006 116.683 115.700 -0.039 0.000 2.558 198 S HA 0.083 4.553 4.470 0.001 0.000 0.287 198 S C 1.086 175.588 174.600 -0.163 0.000 1.321 198 S CA -0.279 57.874 58.200 -0.078 0.000 1.048 198 S CB 0.049 63.249 63.200 -0.000 0.000 0.844 198 S HN 0.517 nan 8.310 nan 0.000 0.512 199 L N 4.893 126.052 121.223 -0.107 0.000 2.700 199 L HA 0.151 4.492 4.340 0.001 0.000 0.234 199 L C 1.659 178.583 176.870 0.089 0.000 1.156 199 L CA -0.128 54.688 54.840 -0.040 0.000 0.946 199 L CB 0.042 42.075 42.059 -0.043 0.000 1.216 199 L HN 0.542 nan 8.230 nan 0.000 0.493 200 V N 1.103 121.048 119.914 0.051 0.000 2.343 200 V HA -0.158 3.963 4.120 0.001 0.000 0.247 200 V C -0.241 175.881 176.094 0.046 0.000 1.051 200 V CA 1.981 64.312 62.300 0.052 0.000 1.036 200 V CB -1.048 30.794 31.823 0.032 0.000 0.654 200 V HN 0.367 nan 8.190 nan 0.000 0.451 201 P HA -0.164 nan 4.420 nan 0.000 0.217 201 P C 1.690 178.968 177.300 -0.037 0.000 1.150 201 P CA 1.346 64.455 63.100 0.015 0.000 0.832 201 P CB -0.101 31.650 31.700 0.085 0.000 0.787 202 F N -0.243 119.661 119.950 -0.077 0.000 2.146 202 F HA -0.124 4.404 4.527 0.001 0.000 0.298 202 F C 1.933 177.682 175.800 -0.085 0.000 1.096 202 F CA 1.097 59.045 58.000 -0.087 0.000 1.275 202 F CB -0.717 38.281 39.000 -0.004 0.000 1.008 202 F HN -0.255 nan 8.300 nan 0.000 0.480 203 I N 1.083 121.641 120.570 -0.021 0.000 2.315 203 I HA -0.283 3.887 4.170 0.001 0.000 0.248 203 I C 1.986 177.961 176.117 -0.236 0.000 1.117 203 I CA 1.514 62.753 61.300 -0.101 0.000 1.404 203 I CB -0.939 37.123 38.000 0.102 0.000 1.071 203 I HN 0.205 nan 8.210 nan 0.000 0.419 204 N N -0.266 118.330 118.700 -0.172 0.000 2.069 204 N HA -0.230 4.511 4.740 0.001 0.000 0.191 204 N C 1.822 177.175 175.510 -0.262 0.000 1.031 204 N CA 1.251 54.195 53.050 -0.177 0.000 0.852 204 N CB -0.216 38.205 38.487 -0.109 0.000 1.018 204 N HN 0.224 nan 8.380 nan 0.000 0.423 205 L N 0.920 121.947 121.223 -0.326 0.000 2.083 205 L HA -0.075 4.265 4.340 0.001 0.000 0.209 205 L C 1.945 178.579 176.870 -0.393 0.000 1.083 205 L CA 1.166 55.801 54.840 -0.341 0.000 0.752 205 L CB -0.530 41.279 42.059 -0.416 0.000 0.899 205 L HN 0.162 nan 8.230 nan 0.000 0.433 206 L N -0.061 120.827 121.223 -0.558 0.000 1.970 206 L HA -0.076 4.265 4.340 0.001 0.000 0.212 206 L C 2.453 178.975 176.870 -0.581 0.000 1.071 206 L CA 2.249 56.748 54.840 -0.568 0.000 0.751 206 L CB -1.588 40.087 42.059 -0.640 0.000 0.889 206 L HN 0.331 nan 8.230 nan 0.000 0.432 207 G N -0.293 108.000 108.800 -0.846 0.000 2.505 207 G HA2 -0.312 3.649 3.960 0.001 0.000 0.220 207 G HA3 -0.312 3.649 3.960 0.001 0.000 0.220 207 G C 1.636 176.342 174.900 -0.324 0.000 1.145 207 G CA 1.464 46.011 45.100 -0.921 0.000 0.761 207 G HN 0.510 nan 8.290 nan 0.000 0.571 208 I N 0.403 120.837 120.570 -0.226 0.000 2.226 208 I HA -0.125 4.046 4.170 0.001 0.000 0.245 208 I C 2.693 178.769 176.117 -0.069 0.000 1.100 208 I CA 0.777 62.027 61.300 -0.083 0.000 1.374 208 I CB -0.283 37.691 38.000 -0.042 0.000 1.057 208 I HN 0.163 nan 8.210 nan 0.000 0.413 209 I N -0.111 120.388 120.570 -0.119 0.000 2.179 209 I HA -0.346 3.824 4.170 0.001 0.000 0.242 209 I C 2.694 178.781 176.117 -0.050 0.000 1.088 209 I CA 1.679 62.922 61.300 -0.096 0.000 1.357 209 I CB -0.516 37.414 38.000 -0.117 0.000 1.051 209 I HN 0.194 nan 8.210 nan 0.000 0.409 210 Y N 1.631 121.833 120.300 -0.165 0.000 2.128 210 Y HA -0.362 4.189 4.550 0.001 0.000 0.284 210 Y C 2.723 178.618 175.900 -0.009 0.000 1.154 210 Y CA 2.238 60.289 58.100 -0.081 0.000 1.149 210 Y CB -0.332 38.068 38.460 -0.099 0.000 0.976 210 Y HN 0.140 nan 8.280 nan 0.000 0.505 211 Q N 0.419 120.221 119.800 0.002 0.000 2.046 211 Q HA -0.113 4.227 4.340 0.001 0.000 0.200 211 Q C 2.117 178.125 176.000 0.013 0.000 0.975 211 Q CA 2.216 58.023 55.803 0.006 0.000 0.836 211 Q CB -0.525 28.278 28.738 0.107 0.000 0.896 211 Q HN 0.661 nan 8.270 nan 0.000 0.428 212 I N 0.087 120.655 120.570 -0.004 0.000 2.286 212 I HA -0.266 3.905 4.170 0.001 0.000 0.248 212 I C 2.589 178.661 176.117 -0.075 0.000 1.115 212 I CA 1.260 62.504 61.300 -0.093 0.000 1.392 212 I CB -0.355 37.424 38.000 -0.369 0.000 1.065 212 I HN 0.242 nan 8.210 nan 0.000 0.418 213 R N 1.073 121.515 120.500 -0.096 0.000 2.075 213 R HA -0.233 4.108 4.340 0.001 0.000 0.232 213 R C 1.990 178.263 176.300 -0.045 0.000 1.126 213 R CA 2.215 58.285 56.100 -0.050 0.000 0.963 213 R CB -0.297 29.945 30.300 -0.096 0.000 0.858 213 R HN 0.287 nan 8.270 nan 0.000 0.435 214 D N 0.549 120.838 120.400 -0.185 0.000 2.106 214 D HA -0.204 4.436 4.640 0.001 0.000 0.191 214 D C 1.282 177.563 176.300 -0.031 0.000 0.997 214 D CA 2.005 55.901 54.000 -0.173 0.000 0.834 214 D CB -0.218 40.435 40.800 -0.245 0.000 0.956 214 D HN 0.231 nan 8.370 nan 0.000 0.448 215 D N -1.171 119.248 120.400 0.031 0.000 2.117 215 D HA -0.175 4.466 4.640 0.001 0.000 0.197 215 D C 1.795 178.136 176.300 0.067 0.000 0.987 215 D CA 0.776 54.823 54.000 0.078 0.000 0.829 215 D CB -0.613 40.281 40.800 0.157 0.000 0.961 215 D HN 0.382 nan 8.370 nan 0.000 0.460 216 Y N 1.476 121.765 120.300 -0.018 0.000 2.089 216 Y HA -0.140 4.411 4.550 0.002 0.000 0.282 216 Y C 2.259 178.150 175.900 -0.014 0.000 1.139 216 Y CA 1.316 59.406 58.100 -0.017 0.000 1.123 216 Y CB -0.554 37.877 38.460 -0.048 0.000 0.980 216 Y HN -0.115 nan 8.280 nan 0.000 0.493 217 L N 0.620 121.804 121.223 -0.064 0.000 2.081 217 L HA -0.312 4.029 4.340 0.001 0.000 0.212 217 L C 2.566 179.364 176.870 -0.119 0.000 1.080 217 L CA 1.636 56.408 54.840 -0.114 0.000 0.754 217 L CB -0.809 41.247 42.059 -0.005 0.000 0.893 217 L HN 0.430 nan 8.230 nan 0.000 0.433 218 N N 0.730 119.387 118.700 -0.072 0.000 2.060 218 N HA -0.223 4.517 4.740 0.001 0.000 0.195 218 N C 1.844 177.326 175.510 -0.047 0.000 1.028 218 N CA 1.749 54.779 53.050 -0.034 0.000 0.861 218 N CB -0.020 38.456 38.487 -0.019 0.000 1.029 218 N HN 0.336 nan 8.380 nan 0.000 0.428 219 L N 0.147 121.302 121.223 -0.114 0.000 2.127 219 L HA -0.027 4.314 4.340 0.001 0.000 0.203 219 L C 2.497 179.309 176.870 -0.096 0.000 1.080 219 L CA 0.649 55.428 54.840 -0.103 0.000 0.768 219 L CB -0.380 41.598 42.059 -0.135 0.000 0.924 219 L HN 0.028 nan 8.230 nan 0.000 0.444 220 K N 0.623 120.863 120.400 -0.266 0.000 2.097 220 K HA -0.167 4.153 4.320 0.001 0.000 0.206 220 K C 1.594 178.131 176.600 -0.105 0.000 1.049 220 K CA 1.405 57.535 56.287 -0.262 0.000 0.933 220 K CB -0.234 31.956 32.500 -0.517 0.000 0.717 220 K HN 0.158 nan 8.250 nan 0.000 0.442 221 D N -0.890 119.476 120.400 -0.056 0.000 2.219 221 D HA -0.132 4.509 4.640 0.001 0.000 0.205 221 D C 1.519 177.832 176.300 0.021 0.000 0.970 221 D CA 0.713 54.710 54.000 -0.005 0.000 0.851 221 D CB -0.115 40.703 40.800 0.029 0.000 0.943 221 D HN 0.193 nan 8.370 nan 0.000 0.488 222 F N 1.116 121.008 119.950 -0.096 0.000 2.187 222 F HA 0.040 4.567 4.527 0.000 0.000 0.295 222 F C 1.404 177.141 175.800 -0.104 0.000 1.091 222 F CA 0.508 58.447 58.000 -0.103 0.000 1.308 222 F CB -0.027 38.924 39.000 -0.081 0.000 1.030 222 F HN -0.180 nan 8.300 nan 0.000 0.487 231 A N 0.831 123.635 122.820 -0.026 0.000 2.739 231 A HA -0.254 4.067 4.320 0.001 0.000 0.296 231 A C 1.564 179.059 177.584 -0.149 0.000 1.488 231 A CA 1.035 52.947 52.037 -0.210 0.000 0.746 231 A CB -1.794 16.850 19.000 -0.593 0.000 1.047 231 A HN 0.383 nan 8.150 nan 0.000 0.477 232 E N -0.029 120.149 120.200 -0.036 0.000 2.219 232 E HA -0.224 4.127 4.350 0.001 0.000 0.198 232 E C 1.285 177.861 176.600 -0.039 0.000 0.998 232 E CA 1.612 57.992 56.400 -0.034 0.000 0.818 232 E CB -0.102 29.587 29.700 -0.018 0.000 0.741 232 E HN 0.815 nan 8.360 nan 0.000 0.477 233 D N 0.183 120.563 120.400 -0.033 0.000 2.158 233 D HA -0.152 4.489 4.640 0.001 0.000 0.197 233 D C 2.016 178.297 176.300 -0.032 0.000 0.995 233 D CA 0.701 54.692 54.000 -0.016 0.000 0.846 233 D CB -0.236 40.563 40.800 -0.001 0.000 0.941 233 D HN 0.285 nan 8.370 nan 0.000 0.456 234 I N 0.557 121.085 120.570 -0.071 0.000 2.163 234 I HA -0.237 3.934 4.170 0.001 0.000 0.240 234 I C 2.247 178.326 176.117 -0.063 0.000 1.081 234 I CA 1.129 62.382 61.300 -0.079 0.000 1.353 234 I CB -0.455 37.466 38.000 -0.132 0.000 1.054 234 I HN -0.029 nan 8.210 nan 0.000 0.407 235 T N -0.094 114.418 114.554 -0.070 0.000 2.737 235 T HA -0.270 4.081 4.350 0.001 0.000 0.269 235 T C 1.782 176.463 174.700 -0.032 0.000 1.040 235 T CA 1.574 63.645 62.100 -0.048 0.000 1.142 235 T CB -0.310 68.533 68.868 -0.042 0.000 0.861 235 T HN 0.411 nan 8.240 nan 0.000 0.456 236 E N 0.343 120.528 120.200 -0.024 0.000 2.208 236 E HA -0.014 4.337 4.350 0.001 0.000 0.193 236 E C 1.583 178.179 176.600 -0.007 0.000 0.988 236 E CA 0.598 56.991 56.400 -0.011 0.000 0.828 236 E CB -0.242 29.459 29.700 0.001 0.000 0.763 236 E HN 0.576 nan 8.360 nan 0.000 0.478 237 G N 2.117 110.911 108.800 -0.009 0.000 2.136 237 G HA2 -0.333 3.628 3.960 0.001 0.000 0.242 237 G HA3 -0.333 3.628 3.960 0.001 0.000 0.242 237 G C 0.174 175.088 174.900 0.024 0.000 0.989 237 G CA 0.540 45.638 45.100 -0.004 0.000 0.682 237 G HN 0.344 nan 8.290 nan 0.000 0.522 238 K N 0.300 120.724 120.400 0.040 0.000 2.436 238 K HA 0.305 4.626 4.320 0.001 0.000 0.275 238 K C 0.783 177.445 176.600 0.102 0.000 0.999 238 K CA -0.689 55.649 56.287 0.085 0.000 0.980 238 K CB 0.061 32.612 32.500 0.086 0.000 0.919 238 K HN -0.001 nan 8.250 nan 0.000 0.484 239 L N 5.148 126.474 121.223 0.172 0.000 2.533 239 L HA 0.040 4.380 4.340 0.001 0.000 0.239 239 L C 0.348 177.350 176.870 0.221 0.000 1.376 239 L CA 0.466 55.404 54.840 0.165 0.000 1.240 239 L CB -1.438 40.754 42.059 0.223 0.000 1.487 239 L HN 0.713 nan 8.230 nan 0.000 0.419 240 S N -1.065 114.725 115.700 0.151 0.000 2.580 240 S HA -0.004 4.467 4.470 0.001 0.000 0.266 240 S C 1.256 175.865 174.600 0.016 0.000 1.354 240 S CA -0.350 57.954 58.200 0.173 0.000 1.008 240 S CB 0.557 63.821 63.200 0.108 0.000 0.898 240 S HN 0.388 nan 8.310 nan 0.000 0.555 241 F N 2.455 122.252 119.950 -0.255 0.000 2.154 241 F HA 0.063 4.591 4.527 0.001 0.000 0.301 241 F C -1.172 174.456 175.800 -0.287 0.000 1.087 241 F CA 1.200 58.830 58.000 -0.615 0.000 1.274 241 F CB -1.237 37.407 39.000 -0.594 0.000 1.009 241 F HN 0.484 nan 8.300 nan 0.000 0.485 242 P HA -0.119 nan 4.420 nan 0.000 0.220 242 P C 1.951 179.203 177.300 -0.079 0.000 1.152 242 P CA 1.096 64.205 63.100 0.016 0.000 0.812 242 P CB 0.038 31.794 31.700 0.095 0.000 0.792 243 I N -0.935 119.580 120.570 -0.091 0.000 2.252 243 I HA -0.136 4.035 4.170 0.001 0.000 0.245 243 I C 2.150 178.169 176.117 -0.164 0.000 1.102 243 I CA 1.377 62.619 61.300 -0.098 0.000 1.385 243 I CB -1.270 36.693 38.000 -0.061 0.000 1.064 243 I HN -0.144 nan 8.210 nan 0.000 0.414 244 V N 0.808 120.572 119.914 -0.251 0.000 2.392 244 V HA -0.299 3.821 4.120 0.001 0.000 0.249 244 V C 2.589 178.467 176.094 -0.360 0.000 1.059 244 V CA 1.975 64.083 62.300 -0.319 0.000 1.051 244 V CB -1.051 30.511 31.823 -0.435 0.000 0.658 244 V HN 0.504 nan 8.190 nan 0.000 0.455 245 H N 0.824 119.579 119.070 -0.524 0.000 2.276 245 H HA -0.143 4.413 4.556 0.001 0.000 0.301 245 H C 2.317 177.486 175.328 -0.266 0.000 1.073 245 H CA 2.056 57.795 56.048 -0.514 0.000 1.311 245 H CB -0.116 29.254 29.762 -0.654 0.000 1.379 245 H HN 0.348 nan 8.280 nan 0.000 0.494 246 A N 1.893 124.617 122.820 -0.161 0.000 1.884 246 A HA -0.192 4.129 4.320 0.001 0.000 0.219 246 A C 2.981 180.526 177.584 -0.066 0.000 1.197 246 A CA 1.945 53.929 52.037 -0.087 0.000 0.637 246 A CB -1.202 17.778 19.000 -0.034 0.000 0.827 246 A HN 0.478 nan 8.150 nan 0.000 0.450 247 L N -0.462 120.704 121.223 -0.095 0.000 2.012 247 L HA -0.236 4.105 4.340 0.001 0.000 0.210 247 L C 2.122 179.007 176.870 0.025 0.000 1.073 247 L CA 1.609 56.434 54.840 -0.025 0.000 0.748 247 L CB -0.689 41.316 42.059 -0.090 0.000 0.891 247 L HN 0.450 nan 8.230 nan 0.000 0.431 248 N N -0.673 117.954 118.700 -0.122 0.000 2.409 248 N HA -0.133 4.608 4.740 0.001 0.000 0.179 248 N C 1.620 177.026 175.510 -0.173 0.000 1.032 248 N CA 0.804 53.764 53.050 -0.151 0.000 0.898 248 N CB -0.151 38.213 38.487 -0.206 0.000 0.971 248 N HN 0.250 nan 8.380 nan 0.000 0.441 249 F N 2.306 122.035 119.950 -0.369 0.000 2.128 249 F HA -0.127 4.401 4.527 0.001 0.000 0.295 249 F C 2.445 178.142 175.800 -0.171 0.000 1.100 249 F CA 1.523 59.314 58.000 -0.349 0.000 1.260 249 F CB -0.520 38.178 39.000 -0.504 0.000 1.009 249 F HN 0.022 nan 8.300 nan 0.000 0.476 250 T N -1.759 112.811 114.554 0.028 0.000 2.904 250 T HA -0.175 4.176 4.350 0.001 0.000 0.267 250 T C 2.007 176.630 174.700 -0.129 0.000 1.059 250 T CA 1.368 63.463 62.100 -0.009 0.000 1.137 250 T CB -0.523 68.438 68.868 0.155 0.000 0.879 250 T HN 0.355 nan 8.240 nan 0.000 0.467 251 K N 1.008 121.316 120.400 -0.152 0.000 2.097 251 K HA -0.087 4.234 4.320 0.001 0.000 0.205 251 K C 2.294 178.754 176.600 -0.233 0.000 1.050 251 K CA 1.511 57.632 56.287 -0.277 0.000 0.938 251 K CB -0.466 31.859 32.500 -0.292 0.000 0.718 251 K HN 0.290 nan 8.250 nan 0.000 0.442 252 T N 1.216 115.623 114.554 -0.245 0.000 2.737 252 T HA -0.030 4.321 4.350 0.001 0.000 0.265 252 T C 1.422 175.964 174.700 -0.263 0.000 1.038 252 T CA 1.028 62.981 62.100 -0.244 0.000 1.144 252 T CB 0.019 68.728 68.868 -0.265 0.000 0.866 252 T HN 0.152 nan 8.240 nan 0.000 0.434 253 K N 0.731 120.911 120.400 -0.366 0.000 2.525 253 K HA 0.145 4.466 4.320 0.001 0.000 0.192 253 K C 1.457 177.940 176.600 -0.196 0.000 1.029 253 K CA 0.416 56.511 56.287 -0.319 0.000 1.029 253 K CB -0.363 31.852 32.500 -0.475 0.000 0.814 253 K HN 0.505 nan 8.250 nan 0.000 0.503 254 G N 2.225 110.917 108.800 -0.181 0.000 2.225 254 G HA2 -0.312 3.648 3.960 0.001 0.000 0.267 254 G HA3 -0.312 3.648 3.960 0.001 0.000 0.267 254 G C -0.135 174.709 174.900 -0.093 0.000 1.024 254 G CA 0.143 45.163 45.100 -0.133 0.000 0.784 254 G HN 0.460 nan 8.290 nan 0.000 0.507 255 Q N 0.424 120.175 119.800 -0.080 0.000 2.837 255 Q HA 0.292 4.632 4.340 0.001 0.000 0.235 255 Q C 1.810 177.819 176.000 0.015 0.000 1.348 255 Q CA 0.286 56.079 55.803 -0.017 0.000 0.990 255 Q CB 0.087 28.839 28.738 0.022 0.000 1.570 255 Q HN 0.423 nan 8.270 nan 0.000 0.575 256 T N 1.105 115.657 114.554 -0.005 0.000 2.565 256 T HA -0.264 4.086 4.350 0.001 0.000 0.265 256 T C 1.400 176.139 174.700 0.065 0.000 1.082 256 T CA 1.808 63.917 62.100 0.016 0.000 1.173 256 T CB 0.052 68.918 68.868 -0.004 0.000 0.864 256 T HN 0.484 nan 8.240 nan 0.000 0.425 257 E N 0.696 120.924 120.200 0.047 0.000 2.033 257 E HA -0.133 4.217 4.350 0.001 0.000 0.199 257 E C 2.638 179.274 176.600 0.060 0.000 1.011 257 E CA 1.157 57.586 56.400 0.047 0.000 0.815 257 E CB -0.283 29.438 29.700 0.035 0.000 0.755 257 E HN 0.337 nan 8.360 nan 0.000 0.451 258 Q N -0.596 119.245 119.800 0.068 0.000 2.112 258 Q HA -0.231 4.109 4.340 0.001 0.000 0.206 258 Q C 2.229 178.274 176.000 0.076 0.000 0.987 258 Q CA 1.932 57.778 55.803 0.072 0.000 0.858 258 Q CB -0.627 28.165 28.738 0.091 0.000 0.905 258 Q HN 0.523 nan 8.270 nan 0.000 0.420 259 H N 1.081 120.152 119.070 0.002 0.000 2.321 259 H HA -0.072 4.485 4.556 0.001 0.000 0.300 259 H C 1.549 176.869 175.328 -0.013 0.000 1.087 259 H CA 1.956 57.997 56.048 -0.013 0.000 1.319 259 H CB 0.131 29.877 29.762 -0.028 0.000 1.379 259 H HN 0.179 nan 8.280 nan 0.000 0.501 260 N N 0.174 118.913 118.700 0.065 0.000 2.244 260 N HA -0.118 4.623 4.740 0.001 0.000 0.183 260 N C 1.815 177.301 175.510 -0.041 0.000 1.016 260 N CA 1.142 54.191 53.050 -0.002 0.000 0.866 260 N CB -0.240 38.279 38.487 0.054 0.000 0.980 260 N HN 0.466 nan 8.380 nan 0.000 0.430 261 E N 0.964 121.152 120.200 -0.019 0.000 2.106 261 E HA 0.036 4.386 4.350 0.001 0.000 0.192 261 E C 1.825 178.398 176.600 -0.046 0.000 0.984 261 E CA 0.632 57.021 56.400 -0.019 0.000 0.806 261 E CB -0.216 29.487 29.700 0.004 0.000 0.750 261 E HN 0.351 nan 8.360 nan 0.000 0.458 262 I N 0.005 120.529 120.570 -0.076 0.000 2.202 262 I HA -0.258 3.913 4.170 0.001 0.000 0.242 262 I C 2.247 178.296 176.117 -0.114 0.000 1.091 262 I CA 0.803 62.047 61.300 -0.095 0.000 1.368 262 I CB -0.244 37.682 38.000 -0.122 0.000 1.058 262 I HN 0.133 nan 8.210 nan 0.000 0.410 263 L N 0.159 121.285 121.223 -0.163 0.000 2.046 263 L HA -0.217 4.124 4.340 0.001 0.000 0.208 263 L C 2.785 179.608 176.870 -0.078 0.000 1.077 263 L CA 1.466 56.223 54.840 -0.138 0.000 0.747 263 L CB -0.580 41.379 42.059 -0.165 0.000 0.896 263 L HN 0.175 nan 8.230 nan 0.000 0.432 264 R N -0.010 120.454 120.500 -0.062 0.000 2.091 264 R HA -0.145 4.196 4.340 0.001 0.000 0.238 264 R C 2.263 178.541 176.300 -0.036 0.000 1.136 264 R CA 1.422 57.499 56.100 -0.038 0.000 0.959 264 R CB -0.312 29.973 30.300 -0.025 0.000 0.856 264 R HN 0.333 nan 8.270 nan 0.000 0.437 265 I N 0.582 121.128 120.570 -0.040 0.000 2.202 265 I HA -0.269 3.901 4.170 0.001 0.000 0.242 265 I C 2.127 178.219 176.117 -0.041 0.000 1.091 265 I CA 1.164 62.443 61.300 -0.036 0.000 1.368 265 I CB -0.242 37.736 38.000 -0.037 0.000 1.058 265 I HN 0.151 nan 8.210 nan 0.000 0.410 266 L N 0.287 121.482 121.223 -0.047 0.000 2.079 266 L HA -0.227 4.113 4.340 0.001 0.000 0.210 266 L C 2.396 179.244 176.870 -0.036 0.000 1.081 266 L CA 1.336 56.151 54.840 -0.042 0.000 0.752 266 L CB -0.495 41.538 42.059 -0.044 0.000 0.896 266 L HN 0.294 nan 8.230 nan 0.000 0.433 267 L N -0.539 120.662 121.223 -0.037 0.000 2.551 267 L HA -0.138 4.202 4.340 0.001 0.000 0.228 267 L C 2.164 179.015 176.870 -0.032 0.000 1.153 267 L CA 0.420 55.240 54.840 -0.034 0.000 0.851 267 L CB -0.129 41.910 42.059 -0.033 0.000 0.959 267 L HN 0.324 nan 8.230 nan 0.000 0.451 268 L N -0.820 120.385 121.223 -0.030 0.000 2.418 268 L HA 0.031 4.372 4.340 0.001 0.000 0.218 268 L C 0.673 177.528 176.870 -0.025 0.000 1.125 268 L CA -0.074 54.751 54.840 -0.025 0.000 0.835 268 L CB -0.030 42.016 42.059 -0.022 0.000 0.953 268 L HN 0.226 nan 8.230 nan 0.000 0.454 269 R N 0.849 121.332 120.500 -0.029 0.000 3.251 269 R HA -0.162 4.178 4.340 0.001 0.000 0.249 269 R C 0.261 176.547 176.300 -0.024 0.000 0.949 269 R CA 0.728 56.811 56.100 -0.027 0.000 0.645 269 R CB -2.771 27.513 30.300 -0.027 0.000 1.065 269 R HN 0.239 nan 8.270 nan 0.000 0.452 270 T N -1.606 112.932 114.554 -0.026 0.000 2.918 270 T HA 0.417 4.767 4.350 0.001 0.000 0.283 270 T C 1.022 175.709 174.700 -0.021 0.000 1.001 270 T CA -0.079 62.009 62.100 -0.020 0.000 1.041 270 T CB 1.173 70.030 68.868 -0.018 0.000 1.028 270 T HN 0.261 nan 8.240 nan 0.000 0.511 271 S N 1.657 117.356 115.700 -0.003 0.000 2.603 271 S HA 0.164 4.634 4.470 0.001 0.000 0.232 271 S C 0.232 174.851 174.600 0.032 0.000 1.016 271 S CA -0.447 57.762 58.200 0.015 0.000 0.976 271 S CB 0.163 63.383 63.200 0.032 0.000 0.921 271 S HN 0.807 nan 8.310 nan 0.000 0.516 272 D N 2.978 123.391 120.400 0.021 0.000 2.402 272 D HA -0.018 4.622 4.640 0.001 0.000 0.268 272 D C 1.079 177.411 176.300 0.053 0.000 1.294 272 D CA 0.321 54.343 54.000 0.035 0.000 0.945 272 D CB 0.535 41.348 40.800 0.022 0.000 1.112 272 D HN 0.196 nan 8.370 nan 0.000 0.517 273 K N 3.368 123.828 120.400 0.101 0.000 2.074 273 K HA -0.208 4.112 4.320 0.001 0.000 0.209 273 K C 0.813 177.517 176.600 0.173 0.000 1.048 273 K CA 1.448 57.853 56.287 0.196 0.000 0.926 273 K CB 0.269 32.886 32.500 0.194 0.000 0.713 273 K HN 0.375 nan 8.250 nan 0.000 0.444 274 D N 0.505 120.964 120.400 0.098 0.000 2.117 274 D HA -0.117 4.524 4.640 0.001 0.000 0.198 274 D C 1.903 178.240 176.300 0.062 0.000 0.982 274 D CA 1.090 55.135 54.000 0.075 0.000 0.828 274 D CB -0.092 40.737 40.800 0.048 0.000 0.967 274 D HN 0.322 nan 8.370 nan 0.000 0.464 275 I N 0.690 121.285 120.570 0.042 0.000 2.439 275 I HA -0.187 3.984 4.170 0.001 0.000 0.251 275 I C 2.142 178.263 176.117 0.007 0.000 1.139 275 I CA 0.851 62.163 61.300 0.020 0.000 1.438 275 I CB -0.071 37.933 38.000 0.006 0.000 1.085 275 I HN -0.074 nan 8.210 nan 0.000 0.427 276 K N 0.951 121.349 120.400 -0.003 0.000 2.026 276 K HA -0.128 4.193 4.320 0.001 0.000 0.208 276 K C 2.125 178.735 176.600 0.017 0.000 1.048 276 K CA 1.245 57.490 56.287 -0.071 0.000 0.929 276 K CB -0.231 32.112 32.500 -0.262 0.000 0.713 276 K HN 0.257 nan 8.250 nan 0.000 0.439 277 L N 1.349 122.655 121.223 0.139 0.000 2.013 277 L HA -0.266 4.074 4.340 0.001 0.000 0.212 277 L C 2.678 179.585 176.870 0.062 0.000 1.073 277 L CA 1.496 56.427 54.840 0.152 0.000 0.753 277 L CB -0.455 41.687 42.059 0.138 0.000 0.890 277 L HN 0.231 nan 8.230 nan 0.000 0.432 278 K N 0.261 120.690 120.400 0.048 0.000 2.032 278 K HA -0.257 4.064 4.320 0.001 0.000 0.209 278 K C 2.165 178.772 176.600 0.012 0.000 1.048 278 K CA 1.635 57.943 56.287 0.036 0.000 0.927 278 K CB -0.206 32.314 32.500 0.034 0.000 0.712 278 K HN 0.082 nan 8.250 nan 0.000 0.441 279 L N 1.547 122.767 121.223 -0.006 0.000 2.042 279 L HA -0.147 4.194 4.340 0.001 0.000 0.210 279 L C 1.925 178.770 176.870 -0.041 0.000 1.076 279 L CA 1.620 56.445 54.840 -0.026 0.000 0.749 279 L CB -0.301 41.732 42.059 -0.043 0.000 0.893 279 L HN 0.290 nan 8.230 nan 0.000 0.432 280 I N -1.044 119.500 120.570 -0.043 0.000 2.315 280 I HA -0.285 3.885 4.170 0.001 0.000 0.248 280 I C 2.524 178.556 176.117 -0.143 0.000 1.117 280 I CA 1.085 62.341 61.300 -0.073 0.000 1.404 280 I CB -0.266 37.717 38.000 -0.030 0.000 1.071 280 I HN 0.444 nan 8.210 nan 0.000 0.419 281 Q N 0.583 120.313 119.800 -0.116 0.000 2.096 281 Q HA -0.219 4.122 4.340 0.001 0.000 0.204 281 Q C 2.360 178.278 176.000 -0.137 0.000 0.982 281 Q CA 1.620 57.310 55.803 -0.187 0.000 0.850 281 Q CB -0.068 28.699 28.738 0.049 0.000 0.901 281 Q HN 0.550 nan 8.270 nan 0.000 0.422 282 I N 0.188 120.740 120.570 -0.029 0.000 2.179 282 I HA -0.293 3.878 4.170 0.001 0.000 0.242 282 I C 1.943 178.043 176.117 -0.030 0.000 1.088 282 I CA 0.817 62.126 61.300 0.015 0.000 1.357 282 I CB -0.197 37.814 38.000 0.018 0.000 1.051 282 I HN 0.205 nan 8.210 nan 0.000 0.409 283 L N 0.418 121.596 121.223 -0.076 0.000 2.093 283 L HA -0.196 4.145 4.340 0.001 0.000 0.208 283 L C 2.434 179.228 176.870 -0.128 0.000 1.085 283 L CA 1.693 56.482 54.840 -0.084 0.000 0.755 283 L CB -0.826 41.190 42.059 -0.072 0.000 0.904 283 L HN 0.193 nan 8.230 nan 0.000 0.435 284 E N -0.899 119.156 120.200 -0.241 0.000 2.076 284 E HA -0.109 4.241 4.350 0.001 0.000 0.190 284 E C 2.074 178.539 176.600 -0.225 0.000 0.979 284 E CA 1.440 57.638 56.400 -0.336 0.000 0.807 284 E CB -0.146 29.172 29.700 -0.637 0.000 0.761 284 E HN 0.465 nan 8.360 nan 0.000 0.454 285 F N -0.507 119.443 119.950 -0.001 0.000 2.317 285 F HA 0.101 4.628 4.527 0.000 0.000 0.290 285 F C 2.236 178.041 175.800 0.008 0.000 1.075 285 F CA 0.432 58.435 58.000 0.006 0.000 1.380 285 F CB 0.102 39.111 39.000 0.014 0.000 1.093 285 F HN 0.055 nan 8.300 nan 0.000 0.524 286 D N 0.298 120.812 120.400 0.191 0.000 2.149 286 D HA -0.122 4.519 4.640 0.001 0.000 0.206 286 D C 2.030 178.370 176.300 0.066 0.000 0.967 286 D CA 2.100 56.189 54.000 0.147 0.000 0.848 286 D CB 0.065 40.951 40.800 0.145 0.000 0.998 286 D HN 0.303 nan 8.370 nan 0.000 0.474 287 T N -2.844 111.645 114.554 -0.109 0.000 2.990 287 T HA 0.079 4.430 4.350 0.001 0.000 0.249 287 T C 0.973 175.353 174.700 -0.532 0.000 1.039 287 T CA 0.535 62.274 62.100 -0.601 0.000 1.036 287 T CB -0.160 68.476 68.868 -0.387 0.000 0.994 287 T HN 0.295 nan 8.240 nan 0.000 0.489 288 N N 0.323 118.897 118.700 -0.210 0.000 2.725 288 N HA -0.234 4.507 4.740 0.001 0.000 0.249 288 N C 0.666 176.092 175.510 -0.139 0.000 1.103 288 N CA 0.323 53.299 53.050 -0.124 0.000 0.707 288 N CB -1.046 37.394 38.487 -0.078 0.000 1.043 288 N HN 0.414 nan 8.380 nan 0.000 0.553 289 S N 0.032 115.648 115.700 -0.140 0.000 2.370 289 S HA -0.121 4.349 4.470 0.001 0.000 0.226 289 S C 1.856 176.431 174.600 -0.040 0.000 1.033 289 S CA 1.109 59.203 58.200 -0.176 0.000 1.011 289 S CB 0.010 63.230 63.200 0.033 0.000 0.852 289 S HN 0.365 nan 8.310 nan 0.000 0.457 290 L N 1.016 122.254 121.223 0.024 0.000 2.079 290 L HA -0.164 4.177 4.340 0.001 0.000 0.210 290 L C 2.785 179.763 176.870 0.181 0.000 1.081 290 L CA 1.263 56.196 54.840 0.155 0.000 0.752 290 L CB -0.764 41.343 42.059 0.080 0.000 0.896 290 L HN 0.336 nan 8.230 nan 0.000 0.433 291 A N -0.675 122.185 122.820 0.066 0.000 1.898 291 A HA -0.267 4.053 4.320 0.001 0.000 0.216 291 A C 2.201 179.786 177.584 0.002 0.000 1.181 291 A CA 1.300 53.357 52.037 0.033 0.000 0.620 291 A CB -0.857 18.154 19.000 0.017 0.000 0.819 291 A HN 0.463 nan 8.150 nan 0.000 0.442 292 Y N 1.518 121.729 120.300 -0.149 0.000 2.207 292 Y HA -0.209 4.341 4.550 0.001 0.000 0.287 292 Y C 2.525 178.411 175.900 -0.023 0.000 1.156 292 Y CA 2.347 60.343 58.100 -0.173 0.000 1.182 292 Y CB -0.568 37.539 38.460 -0.587 0.000 0.979 292 Y HN 0.316 nan 8.280 nan 0.000 0.521 293 T N 0.388 115.033 114.554 0.152 0.000 2.812 293 T HA -0.163 4.188 4.350 0.001 0.000 0.264 293 T C 1.864 176.425 174.700 -0.231 0.000 1.042 293 T CA 1.495 63.664 62.100 0.115 0.000 1.140 293 T CB -0.250 68.787 68.868 0.283 0.000 0.870 293 T HN 0.280 nan 8.240 nan 0.000 0.445 294 K N 1.351 121.542 120.400 -0.347 0.000 2.103 294 K HA -0.150 4.171 4.320 0.001 0.000 0.207 294 K C 2.297 178.720 176.600 -0.295 0.000 1.048 294 K CA 1.193 57.181 56.287 -0.499 0.000 0.930 294 K CB -0.192 32.107 32.500 -0.335 0.000 0.716 294 K HN 0.294 nan 8.250 nan 0.000 0.444 295 N N -0.176 118.389 118.700 -0.226 0.000 2.106 295 N HA -0.166 4.574 4.740 0.001 0.000 0.188 295 N C 1.888 177.255 175.510 -0.238 0.000 1.029 295 N CA 0.967 53.886 53.050 -0.218 0.000 0.848 295 N CB -0.134 38.214 38.487 -0.231 0.000 1.007 295 N HN 0.131 nan 8.380 nan 0.000 0.423 296 F N 2.192 121.906 119.950 -0.394 0.000 2.069 296 F HA -0.151 4.376 4.527 0.001 0.000 0.298 296 F C 2.338 177.958 175.800 -0.300 0.000 1.113 296 F CA 1.409 59.202 58.000 -0.345 0.000 1.214 296 F CB -0.346 38.447 39.000 -0.346 0.000 0.978 296 F HN 0.008 nan 8.300 nan 0.000 0.474 297 I N 0.232 120.718 120.570 -0.140 0.000 2.091 297 I HA -0.440 3.731 4.170 0.001 0.000 0.239 297 I C 2.103 178.104 176.117 -0.192 0.000 1.061 297 I CA 2.203 63.392 61.300 -0.185 0.000 1.317 297 I CB -0.972 36.874 38.000 -0.256 0.000 1.031 297 I HN 0.260 nan 8.210 nan 0.000 0.401 298 N N 0.218 118.800 118.700 -0.197 0.000 2.037 298 N HA -0.285 4.455 4.740 0.001 0.000 0.196 298 N C 1.902 177.314 175.510 -0.162 0.000 1.034 298 N CA 1.554 54.509 53.050 -0.159 0.000 0.861 298 N CB -0.189 38.210 38.487 -0.147 0.000 1.039 298 N HN 0.424 nan 8.380 nan 0.000 0.427 299 Q N 0.652 120.322 119.800 -0.218 0.000 2.077 299 Q HA -0.161 4.180 4.340 0.001 0.000 0.206 299 Q C 2.271 178.149 176.000 -0.203 0.000 0.989 299 Q CA 1.221 56.889 55.803 -0.224 0.000 0.853 299 Q CB -0.218 28.323 28.738 -0.328 0.000 0.907 299 Q HN 0.431 nan 8.270 nan 0.000 0.418 300 L N -0.120 120.950 121.223 -0.255 0.000 2.042 300 L HA -0.226 4.114 4.340 0.001 0.000 0.210 300 L C 2.362 179.164 176.870 -0.114 0.000 1.076 300 L CA 0.932 55.657 54.840 -0.192 0.000 0.749 300 L CB -0.593 41.355 42.059 -0.185 0.000 0.893 300 L HN 0.138 nan 8.230 nan 0.000 0.432 301 V N -0.086 119.766 119.914 -0.104 0.000 2.343 301 V HA -0.251 3.869 4.120 0.001 0.000 0.247 301 V C 2.195 178.278 176.094 -0.018 0.000 1.051 301 V CA 1.789 64.056 62.300 -0.054 0.000 1.036 301 V CB -0.739 31.050 31.823 -0.056 0.000 0.654 301 V HN 0.495 nan 8.190 nan 0.000 0.451 302 N N 0.041 118.718 118.700 -0.039 0.000 2.149 302 N HA -0.147 4.593 4.740 0.001 0.000 0.188 302 N C 1.766 177.289 175.510 0.021 0.000 1.019 302 N CA 1.455 54.495 53.050 -0.016 0.000 0.857 302 N CB -0.424 38.039 38.487 -0.040 0.000 0.997 302 N HN 0.433 nan 8.380 nan 0.000 0.426 303 M N 0.017 119.631 119.600 0.025 0.000 2.337 303 M HA -0.110 4.371 4.480 0.001 0.000 0.261 303 M C 1.514 177.941 176.300 0.212 0.000 1.067 303 M CA 1.236 56.605 55.300 0.115 0.000 1.074 303 M CB -0.104 32.559 32.600 0.105 0.000 1.395 303 M HN 0.129 nan 8.290 nan 0.000 0.431 304 I N -1.336 119.328 120.570 0.157 0.000 2.729 304 I HA -0.140 4.031 4.170 0.001 0.000 0.256 304 I C 2.125 178.325 176.117 0.138 0.000 1.115 304 I CA 0.487 61.917 61.300 0.218 0.000 1.446 304 I CB -0.210 37.921 38.000 0.219 0.000 1.176 304 I HN 0.087 nan 8.210 nan 0.000 0.446 305 K N 1.194 121.643 120.400 0.082 0.000 2.032 305 K HA -0.122 4.199 4.320 0.001 0.000 0.209 305 K C 0.907 177.529 176.600 0.036 0.000 1.048 305 K CA 1.431 57.748 56.287 0.049 0.000 0.927 305 K CB -0.112 32.402 32.500 0.023 0.000 0.712 305 K HN 0.235 nan 8.250 nan 0.000 0.441 306 N N 1.696 120.413 118.700 0.030 0.000 2.389 306 N HA -0.047 4.694 4.740 0.001 0.000 0.237 306 N C -0.716 174.798 175.510 0.006 0.000 1.148 306 N CA 0.318 53.375 53.050 0.011 0.000 0.854 306 N CB 0.269 38.757 38.487 0.001 0.000 1.115 306 N HN 0.152 nan 8.380 nan 0.000 0.492 307 D N 0.774 121.188 120.400 0.024 0.000 2.619 307 D HA 0.059 4.700 4.640 0.001 0.000 0.224 307 D C -0.508 175.769 176.300 -0.038 0.000 1.133 307 D CA -0.286 53.708 54.000 -0.011 0.000 1.017 307 D CB -0.379 40.453 40.800 0.053 0.000 1.077 307 D HN -0.054 nan 8.370 nan 0.000 0.503 308 N N 2.402 121.072 118.700 -0.050 0.000 2.514 308 N HA 0.126 4.867 4.740 0.001 0.000 0.277 308 N C 0.286 175.748 175.510 -0.079 0.000 1.126 308 N CA 0.131 53.150 53.050 -0.052 0.000 0.978 308 N CB 1.228 39.691 38.487 -0.041 0.000 1.106 308 N HN 0.454 nan 8.380 nan 0.000 0.461 309 E N 0.051 120.204 120.200 -0.078 0.000 4.273 309 E HA -0.191 4.159 4.350 0.001 0.000 0.390 309 E C -0.986 175.535 176.600 -0.133 0.000 0.590 309 E CA 0.075 56.416 56.400 -0.099 0.000 1.435 309 E CB -0.985 28.652 29.700 -0.106 0.000 1.844 309 E HN 0.683 nan 8.360 nan 0.000 0.369 310 N N 0.399 119.029 118.700 -0.117 0.000 2.642 310 N HA -0.229 4.512 4.740 0.001 0.000 0.269 310 N C 0.552 175.951 175.510 -0.186 0.000 1.073 310 N CA 1.663 54.647 53.050 -0.109 0.000 0.748 310 N CB -0.506 37.933 38.487 -0.081 0.000 0.894 310 N HN 0.460 nan 8.380 nan 0.000 0.548 311 K N -0.184 120.076 120.400 -0.235 0.000 2.186 311 K HA -0.029 4.292 4.320 0.001 0.000 0.202 311 K C 1.063 177.698 176.600 0.058 0.000 1.052 311 K CA 0.844 56.976 56.287 -0.259 0.000 0.965 311 K CB 0.177 32.389 32.500 -0.480 0.000 0.746 311 K HN 0.513 nan 8.250 nan 0.000 0.457 312 Y N 0.117 120.522 120.300 0.175 0.000 2.539 312 Y HA 0.185 4.736 4.550 0.001 0.000 0.284 312 Y C 0.936 176.942 175.900 0.176 0.000 1.134 312 Y CA -0.893 57.357 58.100 0.250 0.000 1.251 312 Y CB 0.498 39.123 38.460 0.275 0.000 1.260 312 Y HN -0.164 nan 8.280 nan 0.000 0.528 313 L N 2.834 124.192 121.223 0.225 0.000 2.466 313 L HA 0.157 4.497 4.340 0.001 0.000 0.257 313 L C -1.881 175.050 176.870 0.100 0.000 1.189 313 L CA -2.027 52.786 54.840 -0.045 0.000 0.813 313 L CB 0.272 42.308 42.059 -0.038 0.000 1.118 313 L HN -0.110 nan 8.230 nan 0.000 0.471 314 P HA 0.000 nan 4.420 nan 0.000 0.216 314 P CA 0.000 63.153 63.100 0.089 0.000 0.800 314 P CB 0.000 31.661 31.700 -0.065 0.000 0.726