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 3n0s_1_C DATA FIRST_RESID 0 DATA SEQUENCE AXNDIVASTQ LPNTIKTITN DLRKLGLKKG XTVIVHSSLS SIGWISGGAV DATA SEQUENCE AVVEALXEVI TEEGTIIXPT QSSDLSDPKH WSRPPVPEEW WQIIRDNVPA DATA SEQUENCE FEPHITPTRA XGKVVECFRT YPNVVRSNHP LGSFAAWGRH AEEITVNQSL DATA SEQUENCE SXSLGEESPL RKIYDLDGYI LLIGVGYDSN TSVALSEVRS GACELIKVGA DATA SEQUENCE PIIENGERVW KEFVDXDYDS DKFVEIGVEF EQKGTVTXGK IGNAKCRLXK DATA SEQUENCE QRDIVDFGTE WFRK 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.612 177.584 0.047 0.000 1.274 0 A CA 0.000 52.057 52.037 0.033 0.000 0.836 0 A CB 0.000 19.019 19.000 0.031 0.000 0.831 3 D N 1.213 121.627 120.400 0.023 0.000 2.249 3 D HA 0.184 5.061 4.640 0.395 0.000 0.205 3 D C 1.968 178.293 176.300 0.042 0.000 0.962 3 D CA 0.380 54.395 54.000 0.026 0.000 0.860 3 D CB 0.566 41.380 40.800 0.024 0.000 0.955 3 D HN 0.430 nan 8.370 nan 0.000 0.505 4 I N 0.637 121.248 120.570 0.067 0.000 2.179 4 I HA -0.235 4.172 4.170 0.395 0.000 0.242 4 I C 2.441 178.634 176.117 0.126 0.000 1.088 4 I CA 0.690 62.056 61.300 0.109 0.000 1.357 4 I CB -0.209 37.884 38.000 0.155 0.000 1.051 4 I HN -0.129 nan 8.210 nan 0.000 0.409 5 V N 1.134 121.096 119.914 0.080 0.000 2.255 5 V HA -0.333 4.024 4.120 0.395 0.000 0.247 5 V C 2.779 178.869 176.094 -0.005 0.000 1.051 5 V CA 2.097 64.388 62.300 -0.013 0.000 1.018 5 V CB -1.151 30.580 31.823 -0.154 0.000 0.641 5 V HN 0.516 nan 8.190 nan 0.000 0.445 6 A N 0.713 123.529 122.820 -0.007 0.000 1.927 6 A HA -0.266 4.291 4.320 0.395 0.000 0.220 6 A C 2.421 180.013 177.584 0.013 0.000 1.185 6 A CA 2.598 54.633 52.037 -0.004 0.000 0.639 6 A CB -0.848 18.151 19.000 -0.002 0.000 0.820 6 A HN 0.743 nan 8.150 nan 0.000 0.451 7 S N -1.483 114.235 115.700 0.030 0.000 2.607 7 S HA 0.118 4.825 4.470 0.395 0.000 0.224 7 S C 0.439 175.066 174.600 0.045 0.000 0.969 7 S CA 0.634 58.855 58.200 0.035 0.000 0.927 7 S CB -0.523 62.700 63.200 0.038 0.000 0.772 7 S HN 0.366 nan 8.310 nan 0.000 0.533 8 T N 2.292 116.879 114.554 0.056 0.000 2.823 8 T HA 0.390 4.977 4.350 0.395 0.000 0.279 8 T C 0.399 175.128 174.700 0.049 0.000 0.998 8 T CA -0.697 61.447 62.100 0.073 0.000 0.994 8 T CB 1.836 70.789 68.868 0.142 0.000 0.960 8 T HN 0.049 nan 8.240 nan 0.000 0.448 9 Q N 1.477 121.304 119.800 0.045 0.000 2.061 9 Q HA 0.298 4.875 4.340 0.395 0.000 0.195 9 Q C 0.283 176.304 176.000 0.035 0.000 0.967 9 Q CA 0.944 56.765 55.803 0.030 0.000 0.829 9 Q CB 0.211 28.963 28.738 0.023 0.000 0.900 9 Q HN 0.544 nan 8.270 nan 0.000 0.450 10 L N 1.038 122.293 121.223 0.054 0.000 2.371 10 L HA 0.407 4.984 4.340 0.395 0.000 0.262 10 L C -2.367 174.575 176.870 0.120 0.000 1.006 10 L CA -2.216 52.665 54.840 0.069 0.000 0.818 10 L CB 2.080 44.169 42.059 0.049 0.000 1.354 10 L HN -0.041 nan 8.230 nan 0.000 0.415 11 P HA 0.087 nan 4.420 nan 0.000 0.268 11 P C -1.270 176.115 177.300 0.142 0.000 1.205 11 P CA -0.262 63.011 63.100 0.288 0.000 0.771 11 P CB 0.290 32.222 31.700 0.387 0.000 0.858 12 N N 1.190 119.940 118.700 0.082 0.000 2.514 12 N HA 0.254 5.231 4.740 0.395 0.000 0.277 12 N C 0.371 175.850 175.510 -0.052 0.000 1.126 12 N CA 0.199 53.245 53.050 -0.006 0.000 0.978 12 N CB 0.931 39.390 38.487 -0.047 0.000 1.106 12 N HN 0.496 nan 8.380 nan 0.000 0.461 13 T N -2.379 112.151 114.554 -0.040 0.000 2.858 13 T HA 0.449 5.036 4.350 0.395 0.000 0.285 13 T C 1.636 176.301 174.700 -0.058 0.000 1.052 13 T CA -0.777 61.293 62.100 -0.051 0.000 1.009 13 T CB 0.719 69.579 68.868 -0.013 0.000 1.241 13 T HN 0.260 nan 8.240 nan 0.000 0.542 14 I N 0.397 120.934 120.570 -0.056 0.000 2.151 14 I HA -0.224 4.183 4.170 0.395 0.000 0.243 14 I C 3.064 179.155 176.117 -0.043 0.000 1.080 14 I CA 1.500 62.767 61.300 -0.055 0.000 1.339 14 I CB -0.443 37.530 38.000 -0.044 0.000 1.039 14 I HN 0.581 nan 8.210 nan 0.000 0.409 15 K N 0.319 120.702 120.400 -0.028 0.000 2.009 15 K HA -0.212 4.345 4.320 0.395 0.000 0.210 15 K C 2.298 178.884 176.600 -0.022 0.000 1.049 15 K CA 2.091 58.365 56.287 -0.021 0.000 0.929 15 K CB -1.209 31.285 32.500 -0.010 0.000 0.714 15 K HN 0.749 nan 8.250 nan 0.000 0.440 16 T N -0.824 113.718 114.554 -0.021 0.000 2.867 16 T HA -0.016 4.571 4.350 0.395 0.000 0.268 16 T C 1.981 176.663 174.700 -0.030 0.000 1.057 16 T CA 1.588 63.677 62.100 -0.019 0.000 1.136 16 T CB -0.437 68.425 68.868 -0.009 0.000 0.874 16 T HN 0.339 nan 8.240 nan 0.000 0.466 17 I N 1.523 122.067 120.570 -0.043 0.000 2.252 17 I HA -0.140 4.267 4.170 0.395 0.000 0.245 17 I C 2.922 179.007 176.117 -0.054 0.000 1.102 17 I CA 1.322 62.589 61.300 -0.055 0.000 1.385 17 I CB -0.751 37.205 38.000 -0.073 0.000 1.064 17 I HN 0.268 nan 8.210 nan 0.000 0.414 18 T N 0.796 115.320 114.554 -0.050 0.000 2.684 18 T HA -0.151 4.436 4.350 0.395 0.000 0.267 18 T C 1.731 176.408 174.700 -0.039 0.000 1.036 18 T CA 1.523 63.595 62.100 -0.047 0.000 1.148 18 T CB -0.310 68.535 68.868 -0.039 0.000 0.863 18 T HN 0.291 nan 8.240 nan 0.000 0.436 19 N N 1.459 120.141 118.700 -0.031 0.000 2.043 19 N HA -0.105 4.872 4.740 0.395 0.000 0.193 19 N C 1.624 177.116 175.510 -0.029 0.000 1.037 19 N CA 1.207 54.241 53.050 -0.026 0.000 0.851 19 N CB -0.617 37.859 38.487 -0.019 0.000 1.027 19 N HN 0.351 nan 8.380 nan 0.000 0.422 20 D N 0.834 121.216 120.400 -0.030 0.000 2.133 20 D HA -0.110 4.767 4.640 0.395 0.000 0.195 20 D C 2.186 178.463 176.300 -0.038 0.000 0.997 20 D CA 0.540 54.521 54.000 -0.031 0.000 0.840 20 D CB -0.341 40.440 40.800 -0.032 0.000 0.947 20 D HN 0.244 nan 8.370 nan 0.000 0.452 21 L N 0.339 121.534 121.223 -0.047 0.000 2.046 21 L HA -0.134 4.443 4.340 0.395 0.000 0.208 21 L C 2.628 179.465 176.870 -0.054 0.000 1.077 21 L CA 1.162 55.969 54.840 -0.056 0.000 0.747 21 L CB -0.213 41.806 42.059 -0.067 0.000 0.896 21 L HN -0.038 nan 8.230 nan 0.000 0.432 22 R N -0.106 120.365 120.500 -0.047 0.000 2.092 22 R HA -0.115 4.461 4.340 0.395 0.000 0.231 22 R C 2.256 178.533 176.300 -0.039 0.000 1.119 22 R CA 0.839 56.912 56.100 -0.045 0.000 0.970 22 R CB -0.210 30.068 30.300 -0.037 0.000 0.864 22 R HN 0.334 nan 8.270 nan 0.000 0.440 23 K N 0.560 120.941 120.400 -0.032 0.000 2.152 23 K HA -0.141 4.416 4.320 0.395 0.000 0.206 23 K C 1.899 178.483 176.600 -0.027 0.000 1.048 23 K CA 0.874 57.146 56.287 -0.026 0.000 0.933 23 K CB -0.117 32.370 32.500 -0.021 0.000 0.721 23 K HN 0.033 nan 8.250 nan 0.000 0.447 24 L N -0.231 120.972 121.223 -0.032 0.000 2.313 24 L HA 0.023 4.600 4.340 0.395 0.000 0.214 24 L C 1.057 177.905 176.870 -0.037 0.000 1.119 24 L CA 1.882 56.704 54.840 -0.030 0.000 0.809 24 L CB 0.003 42.042 42.059 -0.035 0.000 0.933 24 L HN 0.428 nan 8.230 nan 0.000 0.449 25 G N -1.424 107.344 108.800 -0.054 0.000 2.154 25 G HA2 -0.192 4.005 3.960 0.395 0.000 0.186 25 G HA3 -0.192 4.005 3.960 0.395 0.000 0.186 25 G C -0.069 174.752 174.900 -0.131 0.000 1.000 25 G CA 0.039 45.094 45.100 -0.074 0.000 0.664 25 G HN 0.198 nan 8.290 nan 0.000 0.513 26 L N 1.157 122.305 121.223 -0.125 0.000 2.490 26 L HA 0.561 5.138 4.340 0.395 0.000 0.274 26 L C 0.622 177.419 176.870 -0.122 0.000 1.201 26 L CA 0.848 55.597 54.840 -0.152 0.000 0.869 26 L CB 0.549 42.541 42.059 -0.112 0.000 1.123 26 L HN 0.253 nan 8.230 nan 0.000 0.484 27 K N 3.011 123.330 120.400 -0.134 0.000 2.482 27 K HA 0.323 4.880 4.320 0.395 0.000 0.257 27 K C -0.958 175.607 176.600 -0.059 0.000 0.969 27 K CA -1.207 55.027 56.287 -0.088 0.000 0.842 27 K CB 2.104 34.548 32.500 -0.093 0.000 1.359 27 K HN 0.413 nan 8.250 nan 0.000 0.441 28 K N 0.845 121.226 120.400 -0.032 0.000 2.485 28 K HA 0.146 4.703 4.320 0.395 0.000 0.277 28 K C 0.235 176.829 176.600 -0.009 0.000 0.990 28 K CA 1.316 57.597 56.287 -0.009 0.000 0.994 28 K CB 0.054 32.552 32.500 -0.004 0.000 0.906 28 K HN 0.741 nan 8.250 nan 0.000 0.488 32 V N 4.765 124.744 119.914 0.109 0.000 2.733 32 V HA 0.754 5.111 4.120 0.395 0.000 0.306 32 V C -0.999 175.116 176.094 0.035 0.000 1.084 32 V CA -0.912 61.441 62.300 0.089 0.000 0.905 32 V CB 1.779 33.626 31.823 0.039 0.000 1.010 32 V HN 0.933 nan 8.190 nan 0.000 0.424 33 I N 6.876 127.462 120.570 0.027 0.000 2.331 33 I HA 0.637 5.044 4.170 0.395 0.000 0.292 33 I C -0.946 175.084 176.117 -0.145 0.000 0.998 33 I CA -0.309 60.965 61.300 -0.044 0.000 1.267 33 I CB 1.466 39.478 38.000 0.020 0.000 1.386 33 I HN 0.485 nan 8.210 nan 0.000 0.476 34 V N 7.342 127.072 119.914 -0.308 0.000 2.495 34 V HA 0.482 4.839 4.120 0.395 0.000 0.298 34 V C -0.479 175.300 176.094 -0.526 0.000 1.031 34 V CA -0.623 61.485 62.300 -0.321 0.000 0.871 34 V CB 1.446 33.097 31.823 -0.286 0.000 0.988 34 V HN 0.620 nan 8.190 nan 0.000 0.432 35 H N 2.798 121.827 119.070 -0.069 0.000 2.529 35 H HA 0.748 5.538 4.556 0.391 0.000 0.348 35 H C -0.339 174.947 175.328 -0.070 0.000 1.079 35 H CA -0.381 55.631 56.048 -0.059 0.000 1.198 35 H CB 2.315 32.050 29.762 -0.044 0.000 1.521 35 H HN 0.762 nan 8.280 nan 0.000 0.514 36 S N 1.435 117.151 115.700 0.026 0.000 2.579 36 S HA 0.417 5.124 4.470 0.395 0.000 0.272 36 S C -0.766 173.828 174.600 -0.010 0.000 1.141 36 S CA -0.975 57.216 58.200 -0.014 0.000 0.843 36 S CB 2.401 65.564 63.200 -0.061 0.000 1.122 36 S HN 0.472 nan 8.310 nan 0.000 0.468 37 S N 1.473 117.162 115.700 -0.018 0.000 2.530 37 S HA 0.444 5.151 4.470 0.395 0.000 0.322 37 S C 0.540 175.123 174.600 -0.028 0.000 1.085 37 S CA -0.833 57.357 58.200 -0.017 0.000 1.096 37 S CB 0.801 63.995 63.200 -0.010 0.000 0.988 37 S HN 0.803 nan 8.310 nan 0.000 0.466 38 L N 5.807 127.010 121.223 -0.032 0.000 2.046 38 L HA -0.020 4.557 4.340 0.395 0.000 0.208 38 L C 2.602 179.450 176.870 -0.038 0.000 1.077 38 L CA 2.754 57.566 54.840 -0.047 0.000 0.747 38 L CB -1.026 41.002 42.059 -0.051 0.000 0.896 38 L HN 0.898 nan 8.230 nan 0.000 0.432 39 S N -1.652 114.038 115.700 -0.018 0.000 2.423 39 S HA -0.170 4.537 4.470 0.395 0.000 0.231 39 S C 2.099 176.700 174.600 0.002 0.000 1.014 39 S CA 1.027 59.226 58.200 -0.001 0.000 0.965 39 S CB -1.105 62.102 63.200 0.012 0.000 0.785 39 S HN 0.651 nan 8.310 nan 0.000 0.495 40 S N 2.181 117.877 115.700 -0.006 0.000 2.419 40 S HA -0.001 4.706 4.470 0.395 0.000 0.233 40 S C 1.740 176.336 174.600 -0.005 0.000 1.016 40 S CA 0.968 59.166 58.200 -0.003 0.000 0.974 40 S CB -0.920 62.275 63.200 -0.009 0.000 0.786 40 S HN 0.573 nan 8.310 nan 0.000 0.492 41 I N 1.857 122.416 120.570 -0.017 0.000 2.493 41 I HA 0.139 4.546 4.170 0.395 0.000 0.254 41 I C 1.673 177.790 176.117 -0.000 0.000 1.160 41 I CA 0.838 62.125 61.300 -0.022 0.000 1.445 41 I CB -0.998 36.973 38.000 -0.049 0.000 1.086 41 I HN 0.685 nan 8.210 nan 0.000 0.433 42 G N -0.258 108.553 108.800 0.018 0.000 2.685 42 G HA2 -0.297 3.900 3.960 0.395 0.000 0.387 42 G HA3 -0.297 3.900 3.960 0.395 0.000 0.387 42 G C -1.004 173.946 174.900 0.084 0.000 1.324 42 G CA -0.453 44.688 45.100 0.068 0.000 0.878 42 G HN 0.236 nan 8.290 nan 0.000 0.527 43 W N 0.631 121.927 121.300 -0.006 0.000 2.368 43 W HA 0.637 5.535 4.660 0.396 0.000 0.316 43 W C 0.386 176.901 176.519 -0.007 0.000 1.375 43 W CA -0.255 57.087 57.345 -0.005 0.000 1.261 43 W CB 0.159 29.617 29.460 -0.004 0.000 1.298 43 W HN 0.465 nan 8.180 nan 0.000 0.539 44 I N 6.049 126.021 120.570 -0.996 0.000 2.378 44 I HA 0.075 4.482 4.170 0.395 0.000 0.291 44 I C 0.324 175.652 176.117 -1.316 0.000 0.992 44 I CA -0.899 59.899 61.300 -0.836 0.000 1.154 44 I CB 1.664 39.382 38.000 -0.470 0.000 1.315 44 I HN 0.269 nan 8.210 nan 0.000 0.448 45 S N 4.712 119.884 115.700 -0.881 0.000 2.414 45 S HA 0.423 5.130 4.470 0.395 0.000 0.290 45 S C 0.950 175.365 174.600 -0.309 0.000 1.160 45 S CA 0.672 58.529 58.200 -0.572 0.000 1.069 45 S CB -0.260 62.893 63.200 -0.078 0.000 1.012 45 S HN 1.072 nan 8.310 nan 0.000 0.510 46 G N 3.482 112.119 108.800 -0.272 0.000 2.179 46 G HA2 -0.066 4.131 3.960 0.395 0.000 0.220 46 G HA3 -0.066 4.131 3.960 0.395 0.000 0.220 46 G C 1.207 176.006 174.900 -0.168 0.000 0.990 46 G CA 0.274 45.282 45.100 -0.153 0.000 0.646 46 G HN 1.845 nan 8.290 nan 0.000 0.517 47 G N 0.383 109.020 108.800 -0.272 0.000 2.634 47 G HA2 0.052 4.249 3.960 0.395 0.000 0.309 47 G HA3 0.052 4.249 3.960 0.395 0.000 0.309 47 G C 1.694 176.506 174.900 -0.147 0.000 1.265 47 G CA 2.574 47.543 45.100 -0.217 0.000 0.998 47 G HN 1.940 nan 8.290 nan 0.000 0.551 48 A N -1.344 121.420 122.820 -0.094 0.000 1.940 48 A HA 0.157 4.714 4.320 0.395 0.000 0.219 48 A C 2.782 180.335 177.584 -0.052 0.000 1.176 48 A CA 3.325 55.324 52.037 -0.065 0.000 0.631 48 A CB -0.659 18.323 19.000 -0.030 0.000 0.814 48 A HN 1.427 nan 8.150 nan 0.000 0.446 49 V N -0.127 119.769 119.914 -0.030 0.000 2.332 49 V HA -0.284 4.073 4.120 0.395 0.000 0.248 49 V C 3.046 179.116 176.094 -0.039 0.000 1.055 49 V CA 1.926 64.228 62.300 0.003 0.000 1.038 49 V CB -1.264 30.575 31.823 0.027 0.000 0.651 49 V HN 0.635 nan 8.190 nan 0.000 0.450 50 A N -0.242 122.532 122.820 -0.076 0.000 1.908 50 A HA -0.179 4.378 4.320 0.395 0.000 0.218 50 A C 2.390 179.908 177.584 -0.111 0.000 1.181 50 A CA 2.267 54.247 52.037 -0.096 0.000 0.627 50 A CB -0.675 18.248 19.000 -0.129 0.000 0.818 50 A HN 0.355 nan 8.150 nan 0.000 0.445 51 V N -0.613 119.227 119.914 -0.123 0.000 2.379 51 V HA -0.189 4.168 4.120 0.395 0.000 0.245 51 V C 2.559 178.550 176.094 -0.171 0.000 1.044 51 V CA 1.794 64.012 62.300 -0.137 0.000 1.036 51 V CB -0.646 31.097 31.823 -0.132 0.000 0.664 51 V HN 0.363 nan 8.190 nan 0.000 0.453 52 V N 0.002 119.810 119.914 -0.177 0.000 2.343 52 V HA -0.208 4.149 4.120 0.395 0.000 0.247 52 V C 2.554 178.456 176.094 -0.320 0.000 1.051 52 V CA 1.877 64.020 62.300 -0.261 0.000 1.036 52 V CB -0.594 31.096 31.823 -0.221 0.000 0.654 52 V HN 0.595 nan 8.190 nan 0.000 0.451 53 E N 0.303 120.371 120.200 -0.219 0.000 2.106 53 E HA -0.145 4.442 4.350 0.395 0.000 0.192 53 E C 2.370 178.872 176.600 -0.163 0.000 0.984 53 E CA 1.307 57.595 56.400 -0.187 0.000 0.806 53 E CB -0.351 29.308 29.700 -0.069 0.000 0.750 53 E HN 0.583 nan 8.360 nan 0.000 0.458 54 A N 1.843 124.578 122.820 -0.141 0.000 1.883 54 A HA -0.112 4.445 4.320 0.395 0.000 0.217 54 A C 1.720 179.223 177.584 -0.135 0.000 1.186 54 A CA 0.758 52.725 52.037 -0.117 0.000 0.624 54 A CB -0.728 18.210 19.000 -0.104 0.000 0.822 54 A HN 0.089 nan 8.150 nan 0.000 0.444 58 V N 2.304 122.203 119.914 -0.025 0.000 2.283 58 V HA -0.177 4.180 4.120 0.395 0.000 0.243 58 V C 2.234 178.331 176.094 0.005 0.000 1.039 58 V CA 1.596 63.883 62.300 -0.020 0.000 1.016 58 V CB -0.333 31.462 31.823 -0.047 0.000 0.650 58 V HN 0.370 nan 8.190 nan 0.000 0.449 59 I N 0.339 120.925 120.570 0.027 0.000 2.286 59 I HA -0.058 4.349 4.170 0.395 0.000 0.245 59 I C 1.294 177.491 176.117 0.132 0.000 1.104 59 I CA 1.752 63.097 61.300 0.075 0.000 1.397 59 I CB -1.499 36.572 38.000 0.120 0.000 1.072 59 I HN 0.779 nan 8.210 nan 0.000 0.417 60 T N -1.238 113.449 114.554 0.221 0.000 0.541 60 T HA -0.240 4.347 4.350 0.395 0.000 0.774 60 T C 0.777 175.585 174.700 0.180 0.000 0.992 60 T CA 0.686 62.929 62.100 0.238 0.000 4.077 60 T CB -0.830 68.095 68.868 0.095 0.000 2.303 60 T HN 0.457 nan 8.240 nan 0.000 0.398 61 E N 0.731 120.936 120.200 0.008 0.000 2.333 61 E HA -0.116 4.471 4.350 0.395 0.000 0.198 61 E C 1.890 178.329 176.600 -0.268 0.000 1.007 61 E CA 1.514 57.704 56.400 -0.350 0.000 0.845 61 E CB -0.135 29.413 29.700 -0.252 0.000 0.766 61 E HN 0.792 nan 8.360 nan 0.000 0.507 62 E N -0.068 120.055 120.200 -0.128 0.000 2.481 62 E HA 0.033 4.620 4.350 0.395 0.000 0.195 62 E C 0.810 177.348 176.600 -0.103 0.000 1.047 62 E CA 0.074 56.403 56.400 -0.118 0.000 0.867 62 E CB 0.534 30.196 29.700 -0.064 0.000 0.858 62 E HN 0.110 nan 8.360 nan 0.000 0.513 63 G N -0.015 108.749 108.800 -0.060 0.000 3.075 63 G HA2 0.503 4.700 3.960 0.395 0.000 0.253 63 G HA3 0.503 4.700 3.960 0.395 0.000 0.253 63 G C -0.715 174.190 174.900 0.008 0.000 1.353 63 G CA -0.364 44.736 45.100 0.000 0.000 1.051 63 G HN -0.051 nan 8.290 nan 0.000 0.553 64 T N 0.185 114.803 114.554 0.106 0.000 3.032 64 T HA 0.493 5.080 4.350 0.395 0.000 0.312 64 T C -0.741 174.089 174.700 0.216 0.000 1.078 64 T CA -0.136 62.062 62.100 0.163 0.000 1.028 64 T CB 1.436 70.391 68.868 0.145 0.000 1.091 64 T HN 0.394 nan 8.240 nan 0.000 0.457 65 I N 3.474 124.240 120.570 0.327 0.000 2.404 65 I HA 0.588 4.995 4.170 0.395 0.000 0.293 65 I C -0.706 175.550 176.117 0.232 0.000 0.992 65 I CA -0.864 60.549 61.300 0.189 0.000 1.149 65 I CB 1.445 39.501 38.000 0.093 0.000 1.315 65 I HN 0.481 nan 8.210 nan 0.000 0.446 69 T N -2.731 111.695 114.554 -0.213 0.000 3.532 69 T HA 0.276 4.863 4.350 0.395 0.000 0.241 69 T C 0.057 174.723 174.700 -0.057 0.000 1.238 69 T CA -0.550 61.522 62.100 -0.047 0.000 1.405 69 T CB 0.053 68.960 68.868 0.066 0.000 0.971 69 T HN 0.380 nan 8.240 nan 0.000 0.640 70 Q N 1.751 121.481 119.800 -0.117 0.000 2.337 70 Q HA 0.363 4.940 4.340 0.395 0.000 0.270 70 Q C 0.062 176.060 176.000 -0.003 0.000 1.002 70 Q CA -0.138 55.615 55.803 -0.084 0.000 0.888 70 Q CB 0.727 29.401 28.738 -0.105 0.000 1.222 70 Q HN 0.710 nan 8.270 nan 0.000 0.400 71 S N -0.846 114.871 115.700 0.029 0.000 2.139 71 S HA 0.107 4.814 4.470 0.395 0.000 0.183 71 S C 0.645 175.288 174.600 0.071 0.000 1.473 71 S CA -0.486 57.759 58.200 0.076 0.000 1.263 71 S CB 0.521 63.831 63.200 0.184 0.000 1.170 71 S HN 0.621 nan 8.310 nan 0.000 0.430 72 S N 0.801 116.522 115.700 0.035 0.000 2.537 72 S HA -0.148 4.559 4.470 0.395 0.000 0.240 72 S C 1.056 175.673 174.600 0.027 0.000 0.981 72 S CA 0.903 59.132 58.200 0.049 0.000 0.948 72 S CB -0.648 62.557 63.200 0.010 0.000 0.759 72 S HN 0.732 nan 8.310 nan 0.000 0.531 73 D N 0.703 121.090 120.400 -0.022 0.000 2.349 73 D HA 0.074 4.951 4.640 0.395 0.000 0.224 73 D C 1.128 177.560 176.300 0.221 0.000 1.029 73 D CA -0.000 53.944 54.000 -0.092 0.000 0.879 73 D CB -0.349 40.349 40.800 -0.169 0.000 0.906 73 D HN 0.376 nan 8.370 nan 0.000 0.528 74 L N 0.593 121.973 121.223 0.261 0.000 2.567 74 L HA 0.170 4.747 4.340 0.395 0.000 0.225 74 L C 0.975 178.105 176.870 0.433 0.000 1.119 74 L CA 0.061 55.107 54.840 0.344 0.000 0.871 74 L CB -0.327 41.890 42.059 0.263 0.000 1.036 74 L HN 0.040 nan 8.230 nan 0.000 0.459 75 S N -1.925 114.057 115.700 0.470 0.000 2.617 75 S HA 0.064 4.771 4.470 0.395 0.000 0.259 75 S C 0.225 175.118 174.600 0.487 0.000 1.301 75 S CA -0.806 57.661 58.200 0.446 0.000 0.984 75 S CB 0.659 64.104 63.200 0.409 0.000 0.954 75 S HN 0.190 nan 8.310 nan 0.000 0.572 76 D N 1.477 122.045 120.400 0.281 0.000 2.450 76 D HA 0.116 4.993 4.640 0.395 0.000 0.247 76 D C -1.341 174.563 176.300 -0.661 0.000 1.162 76 D CA -1.549 52.452 54.000 0.001 0.000 0.879 76 D CB 1.168 41.976 40.800 0.012 0.000 1.163 76 D HN 0.312 nan 8.370 nan 0.000 0.472 77 P HA -0.102 nan 4.420 nan 0.000 0.233 77 P C 1.208 177.348 177.300 -1.934 0.000 1.167 77 P CA 0.627 62.405 63.100 -2.203 0.000 0.770 77 P CB 0.014 30.491 31.700 -2.038 0.000 0.837 78 K N 0.014 119.294 120.400 -1.865 0.000 2.113 78 K HA -0.191 4.366 4.320 0.395 0.000 0.208 78 K C 1.214 177.195 176.600 -1.032 0.000 1.047 78 K CA 1.384 56.478 56.287 -1.988 0.000 0.928 78 K CB -1.086 30.688 32.500 -1.209 0.000 0.716 78 K HN 0.237 nan 8.250 nan 0.000 0.446 79 H N -0.892 117.871 119.070 -0.511 0.000 2.526 79 H HA 0.101 4.892 4.556 0.392 0.000 0.274 79 H C -0.167 175.183 175.328 0.038 0.000 0.999 79 H CA -0.324 55.620 56.048 -0.173 0.000 1.157 79 H CB -0.190 29.529 29.762 -0.072 0.000 1.407 79 H HN 0.195 nan 8.280 nan 0.000 0.568 80 W N 2.052 123.281 121.300 -0.118 0.000 2.190 80 W HA 0.126 5.017 4.660 0.385 0.000 0.330 80 W C 1.397 177.913 176.519 -0.004 0.000 1.299 80 W CA -0.316 57.004 57.345 -0.042 0.000 1.215 80 W CB 0.573 30.003 29.460 -0.049 0.000 1.147 80 W HN 0.062 nan 8.180 nan 0.000 0.563 81 S N 1.248 117.081 115.700 0.221 0.000 2.649 81 S HA 0.263 4.970 4.470 0.395 0.000 0.246 81 S C 0.484 175.128 174.600 0.073 0.000 1.057 81 S CA -0.371 57.905 58.200 0.126 0.000 1.051 81 S CB 0.344 63.595 63.200 0.085 0.000 1.018 81 S HN 0.482 nan 8.310 nan 0.000 0.569 82 R N 2.614 123.131 120.500 0.028 0.000 2.629 82 R HA 0.419 4.996 4.340 0.395 0.000 0.277 82 R C -2.748 173.515 176.300 -0.061 0.000 1.637 82 R CA -0.914 55.174 56.100 -0.019 0.000 1.663 82 R CB 1.150 31.423 30.300 -0.044 0.000 1.228 82 R HN 0.456 nan 8.270 nan 0.000 0.632 83 P HA 0.517 nan 4.420 nan 0.000 0.286 83 P C -2.829 174.563 177.300 0.153 0.000 1.292 83 P CA -1.823 61.313 63.100 0.059 0.000 0.842 83 P CB 0.857 32.592 31.700 0.058 0.000 1.207 84 P HA 0.203 nan 4.420 nan 0.000 0.278 84 P C -0.645 176.777 177.300 0.204 0.000 1.266 84 P CA -0.306 62.946 63.100 0.254 0.000 0.807 84 P CB 0.817 32.627 31.700 0.184 0.000 1.094 85 V N -3.658 116.402 119.914 0.242 0.000 2.914 85 V HA 0.603 4.960 4.120 0.395 0.000 0.314 85 V C -2.790 173.216 176.094 -0.145 0.000 1.084 85 V CA -3.190 59.091 62.300 -0.033 0.000 0.963 85 V CB 0.871 32.791 31.823 0.161 0.000 1.025 85 V HN 0.287 nan 8.190 nan 0.000 0.432 86 P HA 0.024 nan 4.420 nan 0.000 0.264 86 P C 0.702 177.572 177.300 -0.716 0.000 1.179 86 P CA 0.534 63.228 63.100 -0.677 0.000 0.763 86 P CB 0.480 31.602 31.700 -0.963 0.000 0.806 87 E N 2.853 122.500 120.200 -0.922 0.000 2.153 87 E HA -0.221 4.366 4.350 0.395 0.000 0.194 87 E C 1.207 177.210 176.600 -0.995 0.000 0.988 87 E CA 0.908 56.263 56.400 -1.742 0.000 0.811 87 E CB 0.015 28.919 29.700 -1.326 0.000 0.746 87 E HN 0.420 nan 8.360 nan 0.000 0.466 88 E N -0.181 119.737 120.200 -0.469 0.000 2.409 88 E HA -0.183 4.404 4.350 0.395 0.000 0.198 88 E C 1.013 177.703 176.600 0.151 0.000 1.024 88 E CA 0.517 56.838 56.400 -0.132 0.000 0.861 88 E CB -0.379 29.309 29.700 -0.020 0.000 0.788 88 E HN 0.506 nan 8.360 nan 0.000 0.521 89 W N -0.129 121.075 121.300 -0.159 0.000 2.863 89 W HA 0.115 5.010 4.660 0.392 0.000 0.258 89 W C 1.476 178.034 176.519 0.066 0.000 1.298 89 W CA -0.940 56.400 57.345 -0.008 0.000 1.451 89 W CB -0.852 28.658 29.460 0.084 0.000 1.107 89 W HN 0.110 nan 8.180 nan 0.000 0.641 90 W N 0.625 121.941 121.300 0.025 0.000 2.363 90 W HA -0.167 4.735 4.660 0.404 0.000 0.296 90 W C 2.303 178.698 176.519 -0.207 0.000 1.212 90 W CA 1.159 58.412 57.345 -0.152 0.000 1.260 90 W CB -1.697 27.634 29.460 -0.215 0.000 1.131 90 W HN 0.020 nan 8.180 nan 0.000 0.530 91 Q N 0.292 120.130 119.800 0.063 0.000 2.172 91 Q HA -0.036 4.541 4.340 0.395 0.000 0.200 91 Q C 2.049 177.992 176.000 -0.096 0.000 0.964 91 Q CA 1.404 57.165 55.803 -0.071 0.000 0.855 91 Q CB -0.638 28.066 28.738 -0.056 0.000 0.918 91 Q HN 0.309 nan 8.270 nan 0.000 0.444 92 I N -0.265 120.283 120.570 -0.037 0.000 2.208 92 I HA -0.287 4.120 4.170 0.395 0.000 0.245 92 I C 1.933 178.008 176.117 -0.069 0.000 1.097 92 I CA 1.070 62.338 61.300 -0.054 0.000 1.363 92 I CB -0.269 37.697 38.000 -0.055 0.000 1.051 92 I HN 0.227 nan 8.210 nan 0.000 0.413 93 I N 0.382 120.921 120.570 -0.052 0.000 2.142 93 I HA -0.274 4.133 4.170 0.395 0.000 0.240 93 I C 2.721 178.715 176.117 -0.205 0.000 1.078 93 I CA 1.387 62.649 61.300 -0.063 0.000 1.343 93 I CB -0.362 37.619 38.000 -0.033 0.000 1.046 93 I HN 0.103 nan 8.210 nan 0.000 0.405 94 R N 0.522 120.752 120.500 -0.450 0.000 2.117 94 R HA -0.200 4.377 4.340 0.395 0.000 0.243 94 R C 1.673 177.694 176.300 -0.466 0.000 1.143 94 R CA 1.684 57.233 56.100 -0.919 0.000 0.968 94 R CB -0.409 29.166 30.300 -1.210 0.000 0.863 94 R HN 0.383 nan 8.270 nan 0.000 0.444 95 D N -0.655 119.598 120.400 -0.245 0.000 2.277 95 D HA -0.029 4.848 4.640 0.395 0.000 0.208 95 D C 1.113 177.399 176.300 -0.024 0.000 0.962 95 D CA 0.898 54.836 54.000 -0.103 0.000 0.865 95 D CB 0.037 40.787 40.800 -0.083 0.000 0.939 95 D HN 0.244 nan 8.370 nan 0.000 0.510 96 N N -0.387 118.301 118.700 -0.019 0.000 2.257 96 N HA 0.005 4.982 4.740 0.395 0.000 0.200 96 N C 0.228 175.775 175.510 0.061 0.000 1.163 96 N CA -0.048 53.013 53.050 0.019 0.000 0.891 96 N CB 1.776 40.260 38.487 -0.004 0.000 1.067 96 N HN -0.045 nan 8.380 nan 0.000 0.497 97 V N 5.385 125.354 119.914 0.093 0.000 2.557 97 V HA 0.044 4.401 4.120 0.395 0.000 0.301 97 V C -2.012 174.183 176.094 0.169 0.000 1.026 97 V CA -0.926 61.469 62.300 0.159 0.000 1.137 97 V CB 0.496 32.466 31.823 0.245 0.000 0.917 97 V HN 0.084 nan 8.190 nan 0.000 0.484 98 P HA 0.168 nan 4.420 nan 0.000 0.268 98 P C -0.395 176.985 177.300 0.133 0.000 1.205 98 P CA -0.036 63.127 63.100 0.106 0.000 0.771 98 P CB 0.615 32.354 31.700 0.066 0.000 0.858 99 A N 3.867 126.755 122.820 0.115 0.000 2.466 99 A HA 0.132 4.688 4.320 0.395 0.000 0.238 99 A C 0.066 177.712 177.584 0.103 0.000 1.074 99 A CA -0.316 51.798 52.037 0.128 0.000 0.774 99 A CB -0.511 18.546 19.000 0.096 0.000 1.015 99 A HN 0.535 nan 8.150 nan 0.000 0.498 100 F N 0.928 120.884 119.950 0.010 0.000 2.608 100 F HA 0.199 4.995 4.527 0.447 0.000 0.380 100 F C 0.534 176.300 175.800 -0.056 0.000 1.083 100 F CA 1.058 59.046 58.000 -0.020 0.000 1.266 100 F CB 0.300 39.284 39.000 -0.026 0.000 1.076 100 F HN 0.618 nan 8.300 nan 0.000 0.574 101 E N 7.833 127.447 120.200 -0.976 0.000 2.302 101 E HA 0.166 4.753 4.350 0.395 0.000 0.263 101 E C -2.105 173.811 176.600 -1.139 0.000 0.897 101 E CA -1.761 54.125 56.400 -0.858 0.000 0.809 101 E CB 1.705 31.007 29.700 -0.662 0.000 1.270 101 E HN 0.329 nan 8.360 nan 0.000 0.410 102 P HA -0.246 nan 4.420 nan 0.000 0.216 102 P C 0.974 178.136 177.300 -0.230 0.000 1.150 102 P CA 1.425 64.276 63.100 -0.415 0.000 0.843 102 P CB -0.023 31.695 31.700 0.031 0.000 0.787 103 H N -2.153 116.821 119.070 -0.160 0.000 2.548 103 H HA 0.223 5.017 4.556 0.396 0.000 0.268 103 H C 1.611 176.878 175.328 -0.102 0.000 0.975 103 H CA 0.532 56.522 56.048 -0.096 0.000 1.195 103 H CB -0.486 29.235 29.762 -0.068 0.000 1.397 103 H HN 0.216 nan 8.280 nan 0.000 0.572 104 I N 1.046 121.372 120.570 -0.407 0.000 3.971 104 I HA 0.006 4.413 4.170 0.395 0.000 0.303 104 I C 0.211 176.214 176.117 -0.189 0.000 1.233 104 I CA 0.157 61.313 61.300 -0.239 0.000 1.346 104 I CB 0.606 38.442 38.000 -0.274 0.000 1.273 104 I HN -0.066 nan 8.210 nan 0.000 0.448 105 T N 4.607 118.988 114.554 -0.289 0.000 2.817 105 T HA 0.167 4.754 4.350 0.395 0.000 0.295 105 T C -2.300 172.396 174.700 -0.007 0.000 0.958 105 T CA -0.707 61.309 62.100 -0.141 0.000 1.157 105 T CB 0.403 69.163 68.868 -0.180 0.000 0.898 105 T HN -0.084 nan 8.240 nan 0.000 0.536 106 P HA 0.226 nan 4.420 nan 0.000 0.274 106 P C 0.346 177.684 177.300 0.064 0.000 1.237 106 P CA -0.558 62.564 63.100 0.036 0.000 0.793 106 P CB 0.403 32.117 31.700 0.024 0.000 0.977 107 T N -0.846 113.740 114.554 0.053 0.000 2.847 107 T HA 0.518 5.105 4.350 0.395 0.000 0.279 107 T C -0.162 174.552 174.700 0.023 0.000 0.984 107 T CA -0.709 61.419 62.100 0.047 0.000 0.988 107 T CB 0.847 69.739 68.868 0.039 0.000 1.040 107 T HN 0.352 nan 8.240 nan 0.000 0.528 108 R N 0.292 120.797 120.500 0.008 0.000 2.532 108 R HA 0.588 5.165 4.340 0.395 0.000 0.297 108 R C -0.170 176.121 176.300 -0.015 0.000 0.984 108 R CA 0.396 56.488 56.100 -0.013 0.000 0.884 108 R CB 0.829 31.108 30.300 -0.036 0.000 1.182 108 R HN 1.386 nan 8.270 nan 0.000 0.442 112 K N -0.152 120.248 120.400 0.001 0.000 2.152 112 K HA -0.081 4.476 4.320 0.395 0.000 0.206 112 K C 2.365 178.969 176.600 0.005 0.000 1.048 112 K CA 1.845 58.134 56.287 0.003 0.000 0.933 112 K CB -0.158 32.339 32.500 -0.006 0.000 0.721 112 K HN 0.277 nan 8.250 nan 0.000 0.447 113 V N 0.362 120.268 119.914 -0.013 0.000 2.427 113 V HA -0.208 4.149 4.120 0.395 0.000 0.248 113 V C 2.168 178.275 176.094 0.021 0.000 1.051 113 V CA 1.366 63.651 62.300 -0.024 0.000 1.048 113 V CB -0.029 31.747 31.823 -0.078 0.000 0.666 113 V HN 0.139 nan 8.190 nan 0.000 0.456 114 V N -0.512 119.420 119.914 0.030 0.000 2.427 114 V HA -0.155 4.202 4.120 0.395 0.000 0.248 114 V C 2.579 178.751 176.094 0.129 0.000 1.051 114 V CA 1.557 63.915 62.300 0.097 0.000 1.048 114 V CB -0.540 31.316 31.823 0.055 0.000 0.666 114 V HN 0.520 nan 8.190 nan 0.000 0.456 115 E N -0.573 119.674 120.200 0.078 0.000 2.077 115 E HA -0.242 4.345 4.350 0.395 0.000 0.193 115 E C 2.317 178.967 176.600 0.084 0.000 0.989 115 E CA 1.678 58.119 56.400 0.069 0.000 0.800 115 E CB -0.791 28.935 29.700 0.043 0.000 0.746 115 E HN 0.662 nan 8.360 nan 0.000 0.452 116 C N 0.429 119.784 119.300 0.091 0.000 2.432 116 C HA -0.148 4.549 4.460 0.395 0.000 0.277 116 C C 2.623 177.723 174.990 0.182 0.000 1.249 116 C CA 0.693 59.781 59.018 0.117 0.000 1.725 116 C CB -1.399 26.398 27.740 0.095 0.000 2.028 116 C HN 0.417 nan 8.230 nan 0.000 0.477 117 F N 3.062 123.013 119.950 0.002 0.000 2.095 117 F HA -0.119 4.643 4.527 0.390 0.000 0.298 117 F C 2.622 178.457 175.800 0.059 0.000 1.104 117 F CA 2.386 60.370 58.000 -0.027 0.000 1.232 117 F CB -0.674 38.274 39.000 -0.087 0.000 0.987 117 F HN 0.368 nan 8.300 nan 0.000 0.475 118 R N -0.259 120.245 120.500 0.006 0.000 2.193 118 R HA -0.094 4.483 4.340 0.395 0.000 0.229 118 R C 1.308 177.579 176.300 -0.049 0.000 1.110 118 R CA 1.736 57.791 56.100 -0.074 0.000 0.988 118 R CB -1.332 28.997 30.300 0.048 0.000 0.871 118 R HN 0.428 nan 8.270 nan 0.000 0.458 119 T N -3.738 110.819 114.554 0.005 0.000 3.054 119 T HA 0.096 4.683 4.350 0.395 0.000 0.255 119 T C 0.045 174.760 174.700 0.024 0.000 1.035 119 T CA -0.684 61.425 62.100 0.015 0.000 0.941 119 T CB -0.211 68.669 68.868 0.019 0.000 1.026 119 T HN 0.277 nan 8.240 nan 0.000 0.533 120 Y N 3.468 123.703 120.300 -0.109 0.000 2.511 120 Y HA 0.334 5.121 4.550 0.394 0.000 0.332 120 Y C -2.298 173.566 175.900 -0.060 0.000 1.177 120 Y CA -2.213 55.832 58.100 -0.093 0.000 1.422 120 Y CB 0.537 38.910 38.460 -0.145 0.000 1.271 120 Y HN 0.058 nan 8.280 nan 0.000 0.550 121 P HA -0.086 nan 4.420 nan 0.000 0.264 121 P C -0.524 176.902 177.300 0.211 0.000 1.183 121 P CA 0.845 63.953 63.100 0.014 0.000 0.763 121 P CB 0.363 32.015 31.700 -0.080 0.000 0.807 122 N N -1.184 117.603 118.700 0.146 0.000 2.863 122 N HA -0.135 4.842 4.740 0.395 0.000 0.245 122 N C -0.543 175.102 175.510 0.225 0.000 1.001 122 N CA 0.669 53.821 53.050 0.170 0.000 0.901 122 N CB -1.886 36.715 38.487 0.190 0.000 1.124 122 N HN 0.183 nan 8.380 nan 0.000 0.582 123 V N 1.771 121.793 119.914 0.181 0.000 2.488 123 V HA 0.326 4.683 4.120 0.395 0.000 0.277 123 V C 0.994 177.097 176.094 0.014 0.000 1.046 123 V CA -0.651 61.668 62.300 0.031 0.000 0.986 123 V CB 1.418 33.048 31.823 -0.323 0.000 0.989 123 V HN 0.143 nan 8.190 nan 0.000 0.475 124 V N 3.473 123.414 119.914 0.045 0.000 2.547 124 V HA 0.735 5.091 4.120 0.395 0.000 0.299 124 V C -0.242 175.908 176.094 0.093 0.000 1.040 124 V CA -0.941 61.396 62.300 0.063 0.000 0.913 124 V CB 1.581 33.444 31.823 0.066 0.000 0.992 124 V HN 0.888 nan 8.190 nan 0.000 0.449 125 R N 2.654 123.222 120.500 0.114 0.000 2.670 125 R HA 0.652 5.229 4.340 0.395 0.000 0.289 125 R C 0.301 176.716 176.300 0.191 0.000 0.965 125 R CA -0.041 56.158 56.100 0.165 0.000 0.899 125 R CB 2.142 32.544 30.300 0.169 0.000 1.173 125 R HN 1.143 nan 8.270 nan 0.000 0.456 126 S N 1.634 117.466 115.700 0.221 0.000 2.617 126 S HA 0.026 4.733 4.470 0.395 0.000 0.259 126 S C 0.617 175.366 174.600 0.249 0.000 1.301 126 S CA -0.478 57.845 58.200 0.206 0.000 0.984 126 S CB 0.832 64.157 63.200 0.209 0.000 0.954 126 S HN 0.834 nan 8.310 nan 0.000 0.572 127 N N -0.393 118.424 118.700 0.195 0.000 2.238 127 N HA -0.009 4.968 4.740 0.395 0.000 0.222 127 N C -0.238 175.293 175.510 0.035 0.000 1.133 127 N CA -0.315 52.862 53.050 0.211 0.000 0.854 127 N CB -0.494 38.074 38.487 0.134 0.000 1.041 127 N HN 0.766 nan 8.380 nan 0.000 0.510 128 H N 2.249 121.221 119.070 -0.164 0.000 2.690 128 H HA 0.183 4.654 4.556 -0.142 0.000 0.314 128 H C -1.653 173.178 175.328 -0.828 0.000 1.069 128 H CA -1.287 54.550 56.048 -0.352 0.000 1.436 128 H CB 1.918 31.560 29.762 -0.201 0.000 1.462 128 H HN 0.056 nan 8.280 nan 0.000 0.511 129 P HA -0.061 nan 4.420 nan 0.000 0.230 129 P C 0.834 177.866 177.300 -0.446 0.000 1.158 129 P CA 0.833 63.374 63.100 -0.930 0.000 0.769 129 P CB 0.682 32.135 31.700 -0.412 0.000 0.807 130 L N -2.843 118.371 121.223 -0.015 0.000 2.758 130 L HA 0.385 4.962 4.340 0.395 0.000 0.234 130 L C 1.744 178.645 176.870 0.051 0.000 1.049 130 L CA 0.681 55.587 54.840 0.109 0.000 0.908 130 L CB -0.348 41.867 42.059 0.261 0.000 1.362 130 L HN -0.110 nan 8.230 nan 0.000 0.499 131 G N 0.923 109.751 108.800 0.047 0.000 4.547 131 G HA2 0.229 4.426 3.960 0.395 0.000 0.301 131 G HA3 0.229 4.426 3.960 0.395 0.000 0.301 131 G C 0.306 175.068 174.900 -0.231 0.000 1.240 131 G CA 0.053 45.024 45.100 -0.216 0.000 0.970 131 G HN 0.188 nan 8.290 nan 0.000 0.574 132 S N -0.350 115.272 115.700 -0.130 0.000 2.589 132 S HA 0.711 5.418 4.470 0.395 0.000 0.265 132 S C -0.555 173.962 174.600 -0.138 0.000 1.342 132 S CA -0.165 58.047 58.200 0.019 0.000 1.005 132 S CB 1.105 64.352 63.200 0.078 0.000 0.909 132 S HN 0.090 nan 8.310 nan 0.000 0.555 133 F N -0.609 119.384 119.950 0.073 0.000 2.588 133 F HA 0.697 5.436 4.527 0.354 0.000 0.310 133 F C 0.336 176.214 175.800 0.130 0.000 1.082 133 F CA -0.790 57.263 58.000 0.089 0.000 0.929 133 F CB 2.153 41.192 39.000 0.065 0.000 1.254 133 F HN 0.920 nan 8.300 nan 0.000 0.455 134 A N 1.439 124.473 122.820 0.357 0.000 2.320 134 A HA 0.973 5.530 4.320 0.395 0.000 0.334 134 A C -1.114 176.715 177.584 0.408 0.000 1.147 134 A CA -0.318 51.903 52.037 0.307 0.000 0.820 134 A CB 1.204 20.333 19.000 0.215 0.000 1.218 134 A HN 1.067 nan 8.150 nan 0.000 0.482 135 A N -0.035 122.969 122.820 0.306 0.000 2.566 135 A HA 0.811 5.368 4.320 0.395 0.000 0.292 135 A C -1.518 176.282 177.584 0.361 0.000 1.112 135 A CA -0.375 51.886 52.037 0.374 0.000 0.707 135 A CB 0.974 20.120 19.000 0.244 0.000 1.302 135 A HN 1.773 nan 8.150 nan 0.000 0.409 136 W N 0.199 121.618 121.300 0.198 0.000 3.256 136 W HA 0.548 5.442 4.660 0.391 0.000 0.324 136 W C 0.189 176.763 176.519 0.091 0.000 1.196 136 W CA 0.876 58.288 57.345 0.111 0.000 1.206 136 W CB 1.529 31.083 29.460 0.157 0.000 1.385 136 W HN 2.116 nan 8.180 nan 0.000 0.522 137 G N 3.000 111.396 108.800 -0.673 0.000 2.428 137 G HA2 -0.244 3.953 3.960 0.395 0.000 0.202 137 G HA3 -0.244 3.953 3.960 0.395 0.000 0.202 137 G C 0.433 175.089 174.900 -0.406 0.000 1.247 137 G CA -0.145 44.503 45.100 -0.752 0.000 1.020 137 G HN 0.898 nan 8.290 nan 0.000 0.529 138 R N -0.433 119.846 120.500 -0.368 0.000 2.096 138 R HA -0.042 4.535 4.340 0.395 0.000 0.235 138 R C 1.908 177.967 176.300 -0.403 0.000 1.127 138 R CA 2.273 58.125 56.100 -0.414 0.000 0.968 138 R CB -0.278 29.710 30.300 -0.520 0.000 0.861 138 R HN 0.712 nan 8.270 nan 0.000 0.440 139 H N -1.454 117.581 119.070 -0.058 0.000 2.542 139 H HA 0.294 5.087 4.556 0.395 0.000 0.283 139 H C 1.378 176.699 175.328 -0.012 0.000 1.059 139 H CA 0.085 56.116 56.048 -0.028 0.000 1.162 139 H CB 0.912 30.667 29.762 -0.013 0.000 1.539 139 H HN 0.296 nan 8.280 nan 0.000 0.543 140 A N 1.106 123.961 122.820 0.058 0.000 1.903 140 A HA -0.293 4.264 4.320 0.395 0.000 0.219 140 A C 1.979 179.605 177.584 0.070 0.000 1.191 140 A CA 2.156 54.238 52.037 0.075 0.000 0.638 140 A CB -0.167 18.858 19.000 0.043 0.000 0.823 140 A HN 0.370 nan 8.150 nan 0.000 0.451 141 E N -0.648 119.578 120.200 0.044 0.000 2.046 141 E HA -0.129 4.458 4.350 0.395 0.000 0.190 141 E C 2.059 178.687 176.600 0.046 0.000 0.982 141 E CA 1.022 57.447 56.400 0.041 0.000 0.800 141 E CB -0.251 29.462 29.700 0.022 0.000 0.756 141 E HN 0.724 nan 8.360 nan 0.000 0.449 142 E N 0.698 120.933 120.200 0.058 0.000 2.065 142 E HA -0.255 4.332 4.350 0.395 0.000 0.201 142 E C 2.024 178.637 176.600 0.021 0.000 1.016 142 E CA 1.466 57.891 56.400 0.040 0.000 0.818 142 E CB -0.203 29.526 29.700 0.048 0.000 0.749 142 E HN 0.281 nan 8.360 nan 0.000 0.453 143 I N 0.563 121.152 120.570 0.032 0.000 2.361 143 I HA -0.212 4.195 4.170 0.395 0.000 0.251 143 I C 2.388 178.504 176.117 -0.001 0.000 1.133 143 I CA 1.657 62.956 61.300 -0.001 0.000 1.413 143 I CB -0.203 37.804 38.000 0.012 0.000 1.073 143 I HN 0.248 nan 8.210 nan 0.000 0.424 144 T N -2.042 112.538 114.554 0.042 0.000 3.040 144 T HA 0.212 4.799 4.350 0.395 0.000 0.250 144 T C 0.539 175.279 174.700 0.067 0.000 1.058 144 T CA -0.206 61.937 62.100 0.072 0.000 0.988 144 T CB -0.614 68.321 68.868 0.112 0.000 0.993 144 T HN 0.102 nan 8.240 nan 0.000 0.519 145 V N 0.302 120.243 119.914 0.045 0.000 2.649 145 V HA 0.535 4.892 4.120 0.395 0.000 0.292 145 V C 0.278 176.390 176.094 0.030 0.000 1.055 145 V CA -0.769 61.555 62.300 0.041 0.000 1.023 145 V CB 0.375 32.216 31.823 0.030 0.000 0.992 145 V HN 0.396 nan 8.190 nan 0.000 0.480 146 N N 0.436 119.155 118.700 0.032 0.000 2.882 146 N HA -0.195 4.782 4.740 0.395 0.000 0.249 146 N C 0.260 175.781 175.510 0.019 0.000 1.079 146 N CA 1.501 54.563 53.050 0.019 0.000 0.800 146 N CB -1.405 37.088 38.487 0.010 0.000 1.124 146 N HN 1.102 nan 8.380 nan 0.000 0.557 147 Q N 1.075 120.897 119.800 0.036 0.000 2.263 147 Q HA 0.185 4.762 4.340 0.395 0.000 0.289 147 Q C 0.217 176.244 176.000 0.046 0.000 1.061 147 Q CA 0.277 56.108 55.803 0.045 0.000 0.927 147 Q CB 0.482 29.275 28.738 0.091 0.000 1.154 147 Q HN 0.430 nan 8.270 nan 0.000 0.378 148 S N 3.251 118.972 115.700 0.035 0.000 2.592 148 S HA 0.084 4.790 4.470 0.395 0.000 0.271 148 S C 0.757 175.385 174.600 0.047 0.000 1.326 148 S CA -0.893 57.319 58.200 0.020 0.000 1.024 148 S CB 1.084 64.291 63.200 0.012 0.000 0.921 148 S HN 0.749 nan 8.310 nan 0.000 0.527 149 L N 2.050 123.227 121.223 -0.077 0.000 2.027 149 L HA 0.108 4.685 4.340 0.395 0.000 0.206 149 L C 1.550 178.323 176.870 -0.160 0.000 1.074 149 L CA 1.695 56.345 54.840 -0.317 0.000 0.745 149 L CB -1.017 40.723 42.059 -0.532 0.000 0.898 149 L HN 0.813 nan 8.230 nan 0.000 0.433 153 L N 2.766 123.997 121.223 0.014 0.000 2.848 153 L HA 0.574 5.151 4.340 0.395 0.000 0.240 153 L C 1.214 178.080 176.870 -0.007 0.000 1.232 153 L CA -0.003 54.803 54.840 -0.057 0.000 1.031 153 L CB 0.191 42.027 42.059 -0.372 0.000 1.338 153 L HN 0.537 nan 8.230 nan 0.000 0.509 154 G N -0.669 108.147 108.800 0.026 0.000 2.695 154 G HA2 0.137 4.334 3.960 0.395 0.000 0.213 154 G HA3 0.137 4.334 3.960 0.395 0.000 0.213 154 G C 0.634 175.512 174.900 -0.036 0.000 1.406 154 G CA -0.192 44.917 45.100 0.015 0.000 1.049 154 G HN 0.041 nan 8.290 nan 0.000 0.573 155 E N 0.382 120.560 120.200 -0.036 0.000 2.338 155 E HA -0.040 4.547 4.350 0.395 0.000 0.197 155 E C 0.966 177.538 176.600 -0.047 0.000 1.007 155 E CA 0.660 57.026 56.400 -0.056 0.000 0.849 155 E CB 0.234 29.904 29.700 -0.049 0.000 0.774 155 E HN 0.533 nan 8.360 nan 0.000 0.506 156 E N 1.045 121.226 120.200 -0.032 0.000 2.651 156 E HA 0.108 4.695 4.350 0.395 0.000 0.213 156 E C -0.004 176.574 176.600 -0.036 0.000 1.028 156 E CA -0.140 56.243 56.400 -0.028 0.000 1.183 156 E CB 0.553 30.246 29.700 -0.012 0.000 1.188 156 E HN 0.029 nan 8.360 nan 0.000 0.444 157 S N -1.100 114.560 115.700 -0.067 0.000 2.715 157 S HA 0.453 5.160 4.470 0.395 0.000 0.307 157 S C -2.208 172.278 174.600 -0.190 0.000 1.119 157 S CA -1.473 56.665 58.200 -0.102 0.000 0.937 157 S CB 2.290 65.432 63.200 -0.096 0.000 1.150 157 S HN -0.282 nan 8.310 nan 0.000 0.521 158 P HA -0.064 nan 4.420 nan 0.000 0.216 158 P C 1.396 178.433 177.300 -0.438 0.000 1.150 158 P CA 1.194 64.015 63.100 -0.465 0.000 0.843 158 P CB -0.142 31.004 31.700 -0.923 0.000 0.787 159 L N -1.285 119.656 121.223 -0.470 0.000 2.083 159 L HA -0.169 4.408 4.340 0.395 0.000 0.209 159 L C 2.666 179.461 176.870 -0.125 0.000 1.083 159 L CA 1.262 55.947 54.840 -0.259 0.000 0.752 159 L CB -0.659 41.295 42.059 -0.175 0.000 0.899 159 L HN -0.093 nan 8.230 nan 0.000 0.433 160 R N 1.121 121.547 120.500 -0.124 0.000 2.092 160 R HA -0.140 4.437 4.340 0.395 0.000 0.231 160 R C 2.030 178.325 176.300 -0.010 0.000 1.119 160 R CA 1.576 57.634 56.100 -0.070 0.000 0.970 160 R CB -0.258 29.987 30.300 -0.091 0.000 0.864 160 R HN 0.216 nan 8.270 nan 0.000 0.440 161 K N -0.282 120.081 120.400 -0.063 0.000 2.217 161 K HA 0.040 4.597 4.320 0.395 0.000 0.202 161 K C 1.925 178.497 176.600 -0.048 0.000 1.051 161 K CA 1.403 57.656 56.287 -0.056 0.000 0.952 161 K CB -0.045 32.408 32.500 -0.079 0.000 0.736 161 K HN 0.217 nan 8.250 nan 0.000 0.453 162 I N -0.379 120.163 120.570 -0.046 0.000 2.406 162 I HA -0.237 4.170 4.170 0.395 0.000 0.249 162 I C 2.106 178.224 176.117 0.002 0.000 1.122 162 I CA 0.859 62.142 61.300 -0.027 0.000 1.431 162 I CB -0.210 37.770 38.000 -0.032 0.000 1.087 162 I HN 0.107 nan 8.210 nan 0.000 0.424 163 Y N 2.251 122.496 120.300 -0.093 0.000 2.114 163 Y HA -0.358 4.431 4.550 0.398 0.000 0.282 163 Y C 2.186 178.041 175.900 -0.075 0.000 1.165 163 Y CA 2.027 60.078 58.100 -0.082 0.000 1.148 163 Y CB -0.169 38.245 38.460 -0.077 0.000 0.972 163 Y HN 0.208 nan 8.280 nan 0.000 0.504 164 D N -0.058 120.396 120.400 0.089 0.000 2.178 164 D HA -0.118 4.759 4.640 0.395 0.000 0.202 164 D C 1.899 178.148 176.300 -0.086 0.000 0.974 164 D CA 1.214 55.216 54.000 0.003 0.000 0.841 164 D CB -0.283 40.529 40.800 0.019 0.000 0.953 164 D HN 0.401 nan 8.370 nan 0.000 0.478 165 L N 0.312 121.476 121.223 -0.098 0.000 2.610 165 L HA -0.031 4.546 4.340 0.395 0.000 0.232 165 L C 0.184 176.998 176.870 -0.093 0.000 1.149 165 L CA 0.063 54.837 54.840 -0.110 0.000 0.872 165 L CB -0.177 41.808 42.059 -0.124 0.000 0.992 165 L HN -0.073 nan 8.230 nan 0.000 0.447 166 D N 0.393 120.700 120.400 -0.155 0.000 2.723 166 D HA -0.136 4.741 4.640 0.395 0.000 0.236 166 D C 0.687 176.890 176.300 -0.162 0.000 1.138 166 D CA 0.740 54.615 54.000 -0.207 0.000 0.676 166 D CB -0.749 39.950 40.800 -0.168 0.000 1.069 166 D HN 0.379 nan 8.370 nan 0.000 0.430 167 G N -0.705 108.030 108.800 -0.108 0.000 2.611 167 G HA2 0.448 4.645 3.960 0.395 0.000 0.273 167 G HA3 0.448 4.645 3.960 0.395 0.000 0.273 167 G C -0.290 174.530 174.900 -0.134 0.000 1.305 167 G CA -0.488 44.606 45.100 -0.009 0.000 1.010 167 G HN 0.239 nan 8.290 nan 0.000 0.509 168 Y N -1.665 118.632 120.300 -0.006 0.000 2.567 168 Y HA 0.588 5.374 4.550 0.394 0.000 0.333 168 Y C 0.444 176.348 175.900 0.007 0.000 1.106 168 Y CA -0.657 57.444 58.100 0.001 0.000 1.157 168 Y CB 2.189 40.650 38.460 0.002 0.000 1.277 168 Y HN 0.191 nan 8.280 nan 0.000 0.490 169 I N 2.937 123.607 120.570 0.166 0.000 2.433 169 I HA 0.287 4.694 4.170 0.395 0.000 0.292 169 I C -1.427 174.755 176.117 0.110 0.000 1.001 169 I CA -0.835 60.537 61.300 0.120 0.000 1.119 169 I CB 1.794 39.841 38.000 0.079 0.000 1.289 169 I HN 0.251 nan 8.210 nan 0.000 0.438 170 L N 8.029 129.298 121.223 0.076 0.000 2.325 170 L HA 0.582 5.159 4.340 0.395 0.000 0.281 170 L C -1.266 175.623 176.870 0.032 0.000 1.004 170 L CA -0.231 54.626 54.840 0.029 0.000 0.823 170 L CB 1.314 43.363 42.059 -0.017 0.000 1.236 170 L HN 0.431 nan 8.230 nan 0.000 0.415 171 L N 6.615 127.834 121.223 -0.006 0.000 2.296 171 L HA 0.531 5.108 4.340 0.395 0.000 0.286 171 L C -0.647 176.201 176.870 -0.036 0.000 1.023 171 L CA -0.458 54.370 54.840 -0.021 0.000 0.812 171 L CB 1.641 43.627 42.059 -0.123 0.000 1.223 171 L HN 0.551 nan 8.230 nan 0.000 0.421 172 I N 3.055 123.610 120.570 -0.026 0.000 2.371 172 I HA 0.317 4.724 4.170 0.395 0.000 0.282 172 I C 0.996 177.095 176.117 -0.030 0.000 1.031 172 I CA -0.144 61.134 61.300 -0.037 0.000 1.180 172 I CB 1.431 39.401 38.000 -0.050 0.000 1.336 172 I HN 0.897 nan 8.210 nan 0.000 0.467 173 G N 4.630 113.412 108.800 -0.030 0.000 2.168 173 G HA2 -0.200 3.997 3.960 0.395 0.000 0.257 173 G HA3 -0.200 3.997 3.960 0.395 0.000 0.257 173 G C 0.028 174.917 174.900 -0.019 0.000 0.997 173 G CA 0.440 45.527 45.100 -0.022 0.000 0.708 173 G HN 0.750 nan 8.290 nan 0.000 0.520 174 V N -3.021 116.876 119.914 -0.029 0.000 3.040 174 V HA 1.031 5.388 4.120 0.395 0.000 0.312 174 V C 0.687 176.744 176.094 -0.062 0.000 1.115 174 V CA -0.022 62.261 62.300 -0.029 0.000 0.998 174 V CB 1.766 33.580 31.823 -0.014 0.000 1.042 174 V HN 1.195 nan 8.190 nan 0.000 0.433 175 G N 0.082 108.858 108.800 -0.040 0.000 2.532 175 G HA2 0.417 4.613 3.960 0.395 0.000 0.291 175 G HA3 0.417 4.613 3.960 0.395 0.000 0.291 175 G C -0.246 174.615 174.900 -0.066 0.000 1.349 175 G CA -0.412 44.666 45.100 -0.038 0.000 1.038 175 G HN 0.807 nan 8.290 nan 0.000 0.518 176 Y N 0.309 120.618 120.300 0.015 0.000 2.497 176 Y HA -0.079 4.707 4.550 0.393 0.000 0.292 176 Y C 2.700 178.664 175.900 0.107 0.000 1.137 176 Y CA 1.457 59.571 58.100 0.024 0.000 1.285 176 Y CB 0.222 38.696 38.460 0.024 0.000 0.991 176 Y HN 0.536 nan 8.280 nan 0.000 0.556 177 D N -1.628 118.904 120.400 0.219 0.000 2.310 177 D HA -0.111 4.766 4.640 0.395 0.000 0.212 177 D C 1.387 177.757 176.300 0.118 0.000 0.965 177 D CA 1.072 55.171 54.000 0.165 0.000 0.879 177 D CB -0.371 40.461 40.800 0.053 0.000 0.921 177 D HN 0.201 nan 8.370 nan 0.000 0.510 178 S N -0.011 115.702 115.700 0.021 0.000 2.575 178 S HA -0.026 4.681 4.470 0.395 0.000 0.215 178 S C 0.734 175.132 174.600 -0.337 0.000 0.966 178 S CA -0.510 57.635 58.200 -0.092 0.000 0.911 178 S CB -0.256 62.891 63.200 -0.087 0.000 0.780 178 S HN 0.178 nan 8.310 nan 0.000 0.514 179 N N 2.743 121.324 118.700 -0.199 0.000 2.739 179 N HA 0.108 5.085 4.740 0.395 0.000 0.266 179 N C 0.785 176.143 175.510 -0.252 0.000 1.168 179 N CA 0.167 53.004 53.050 -0.356 0.000 1.055 179 N CB 0.013 38.404 38.487 -0.161 0.000 1.393 179 N HN 0.075 nan 8.380 nan 0.000 0.514 180 T N 0.104 114.507 114.554 -0.251 0.000 2.685 180 T HA -0.170 4.417 4.350 0.395 0.000 0.268 180 T C 1.736 176.416 174.700 -0.033 0.000 1.034 180 T CA 1.739 63.847 62.100 0.013 0.000 1.149 180 T CB -0.053 68.956 68.868 0.235 0.000 0.860 180 T HN 0.436 nan 8.240 nan 0.000 0.449 181 S N 0.945 116.624 115.700 -0.034 0.000 2.419 181 S HA -0.088 4.619 4.470 0.395 0.000 0.235 181 S C 2.214 176.697 174.600 -0.195 0.000 1.019 181 S CA 0.759 58.915 58.200 -0.073 0.000 0.982 181 S CB -0.517 62.665 63.200 -0.030 0.000 0.789 181 S HN 0.378 nan 8.310 nan 0.000 0.490 182 V N 1.970 121.635 119.914 -0.414 0.000 2.720 182 V HA -0.173 4.184 4.120 0.395 0.000 0.256 182 V C 2.559 178.412 176.094 -0.402 0.000 1.082 182 V CA 1.244 63.194 62.300 -0.582 0.000 1.101 182 V CB -1.428 29.730 31.823 -1.108 0.000 0.693 182 V HN 0.544 nan 8.190 nan 0.000 0.479 183 A N 0.412 123.075 122.820 -0.262 0.000 1.948 183 A HA -0.238 4.319 4.320 0.395 0.000 0.220 183 A C 2.155 179.755 177.584 0.027 0.000 1.177 183 A CA 2.148 54.207 52.037 0.038 0.000 0.636 183 A CB -0.548 18.368 19.000 -0.140 0.000 0.815 183 A HN 0.477 nan 8.150 nan 0.000 0.449 184 L N 0.065 121.257 121.223 -0.052 0.000 2.131 184 L HA -0.105 4.472 4.340 0.395 0.000 0.210 184 L C 2.441 179.293 176.870 -0.030 0.000 1.092 184 L CA 2.392 57.200 54.840 -0.053 0.000 0.759 184 L CB -0.649 41.345 42.059 -0.109 0.000 0.903 184 L HN 0.312 nan 8.230 nan 0.000 0.435 185 S N -0.508 115.195 115.700 0.005 0.000 2.368 185 S HA -0.167 4.540 4.470 0.395 0.000 0.224 185 S C 1.732 176.388 174.600 0.094 0.000 1.029 185 S CA 1.365 59.626 58.200 0.102 0.000 0.988 185 S CB -0.280 63.044 63.200 0.206 0.000 0.838 185 S HN 0.563 nan 8.310 nan 0.000 0.462 186 E N 0.682 120.894 120.200 0.020 0.000 2.085 186 E HA -0.127 4.460 4.350 0.395 0.000 0.194 186 E C 2.124 178.646 176.600 -0.129 0.000 0.994 186 E CA 1.258 57.495 56.400 -0.270 0.000 0.801 186 E CB -0.294 29.360 29.700 -0.076 0.000 0.743 186 E HN 0.240 nan 8.360 nan 0.000 0.453 187 V N 1.096 121.015 119.914 0.009 0.000 2.261 187 V HA -0.270 4.087 4.120 0.395 0.000 0.246 187 V C 2.283 178.360 176.094 -0.029 0.000 1.047 187 V CA 1.853 64.160 62.300 0.013 0.000 1.015 187 V CB -0.427 31.432 31.823 0.060 0.000 0.642 187 V HN 0.192 nan 8.190 nan 0.000 0.446 188 R N 0.533 121.015 120.500 -0.030 0.000 2.120 188 R HA -0.112 4.465 4.340 0.395 0.000 0.234 188 R C 2.293 178.581 176.300 -0.020 0.000 1.123 188 R CA 1.624 57.703 56.100 -0.035 0.000 0.975 188 R CB -0.329 29.941 30.300 -0.050 0.000 0.866 188 R HN 0.686 nan 8.270 nan 0.000 0.446 189 S N -1.083 114.607 115.700 -0.017 0.000 2.575 189 S HA 0.112 4.819 4.470 0.395 0.000 0.215 189 S C 1.230 175.803 174.600 -0.046 0.000 0.966 189 S CA 0.256 58.455 58.200 -0.000 0.000 0.911 189 S CB 0.791 64.040 63.200 0.081 0.000 0.780 189 S HN 0.438 nan 8.310 nan 0.000 0.514 190 G N 1.008 109.764 108.800 -0.074 0.000 2.249 190 G HA2 -0.220 3.977 3.960 0.395 0.000 0.273 190 G HA3 -0.220 3.977 3.960 0.395 0.000 0.273 190 G C 0.831 175.658 174.900 -0.121 0.000 1.036 190 G CA 0.232 45.282 45.100 -0.082 0.000 0.824 190 G HN 1.136 nan 8.290 nan 0.000 0.504 191 A N -1.681 121.007 122.820 -0.220 0.000 2.016 191 A HA 0.403 4.960 4.320 0.395 0.000 0.217 191 A C 1.571 179.022 177.584 -0.220 0.000 1.162 191 A CA 1.642 53.498 52.037 -0.302 0.000 0.662 191 A CB 0.071 18.568 19.000 -0.839 0.000 0.812 191 A HN 0.984 nan 8.150 nan 0.000 0.450 192 C N -0.154 119.024 119.300 -0.203 0.000 2.486 192 C HA 0.513 5.210 4.460 0.395 0.000 0.348 192 C C 0.365 175.266 174.990 -0.148 0.000 1.203 192 C CA -1.205 57.715 59.018 -0.162 0.000 1.911 192 C CB 1.158 28.788 27.740 -0.183 0.000 2.340 192 C HN 0.546 nan 8.230 nan 0.000 0.511 193 E N 0.600 120.722 120.200 -0.131 0.000 2.425 193 E HA 0.182 4.769 4.350 0.395 0.000 0.258 193 E C -0.854 175.654 176.600 -0.153 0.000 1.151 193 E CA 0.227 56.555 56.400 -0.120 0.000 0.958 193 E CB 0.399 30.036 29.700 -0.104 0.000 0.968 193 E HN 0.428 nan 8.360 nan 0.000 0.451 194 L N 2.481 123.632 121.223 -0.121 0.000 2.322 194 L HA 0.534 5.111 4.340 0.395 0.000 0.279 194 L C 0.237 177.037 176.870 -0.117 0.000 1.036 194 L CA -0.687 54.079 54.840 -0.122 0.000 0.807 194 L CB 0.715 42.726 42.059 -0.081 0.000 1.226 194 L HN 0.415 nan 8.230 nan 0.000 0.433 195 I N -0.839 119.652 120.570 -0.132 0.000 2.785 195 I HA 0.520 4.927 4.170 0.395 0.000 0.302 195 I C -0.647 175.412 176.117 -0.097 0.000 1.069 195 I CA -1.024 60.201 61.300 -0.126 0.000 1.045 195 I CB 2.204 40.076 38.000 -0.214 0.000 1.236 195 I HN 0.466 nan 8.210 nan 0.000 0.429 196 K N 3.722 124.090 120.400 -0.053 0.000 2.201 196 K HA 0.601 5.158 4.320 0.395 0.000 0.278 196 K C -0.861 175.688 176.600 -0.084 0.000 1.027 196 K CA -0.363 55.884 56.287 -0.067 0.000 0.909 196 K CB 1.594 34.082 32.500 -0.020 0.000 1.062 196 K HN 0.674 nan 8.250 nan 0.000 0.465 197 V N -0.175 119.564 119.914 -0.293 0.000 3.074 197 V HA 0.923 5.280 4.120 0.395 0.000 0.314 197 V C -0.129 175.593 176.094 -0.620 0.000 1.117 197 V CA -0.883 61.187 62.300 -0.383 0.000 1.014 197 V CB 1.796 33.316 31.823 -0.505 0.000 1.057 197 V HN 0.809 nan 8.190 nan 0.000 0.438 198 G N -0.270 108.280 108.800 -0.417 0.000 2.619 198 G HA2 1.022 5.219 3.960 0.395 0.000 0.296 198 G HA3 1.022 5.219 3.960 0.395 0.000 0.296 198 G C -0.963 173.573 174.900 -0.606 0.000 1.334 198 G CA -0.407 44.389 45.100 -0.507 0.000 0.934 198 G HN 1.921 nan 8.290 nan 0.000 0.476 199 A N 0.847 122.986 122.820 -1.134 0.000 2.599 199 A HA 0.876 5.433 4.320 0.395 0.000 0.294 199 A C -3.257 173.844 177.584 -0.805 0.000 1.055 199 A CA -1.114 50.443 52.037 -0.800 0.000 0.683 199 A CB 2.182 21.117 19.000 -0.107 0.000 1.278 199 A HN 0.565 nan 8.150 nan 0.000 0.412 200 P HA 0.627 nan 4.420 nan 0.000 0.293 200 P C -0.773 176.561 177.300 0.057 0.000 1.300 200 P CA -0.011 63.132 63.100 0.072 0.000 0.792 200 P CB 0.748 32.653 31.700 0.343 0.000 0.925 201 I N 0.131 120.720 120.570 0.032 0.000 3.145 201 I HA 0.579 4.986 4.170 0.395 0.000 0.313 201 I C -0.681 175.468 176.117 0.054 0.000 1.122 201 I CA -1.607 59.718 61.300 0.043 0.000 0.987 201 I CB 1.971 39.950 38.000 -0.036 0.000 1.236 201 I HN -0.015 nan 8.210 nan 0.000 0.453 202 I N 2.494 123.097 120.570 0.055 0.000 2.307 202 I HA 0.355 4.761 4.170 0.395 0.000 0.287 202 I C -0.260 175.877 176.117 0.033 0.000 1.054 202 I CA 0.147 61.475 61.300 0.046 0.000 1.218 202 I CB 0.386 38.412 38.000 0.044 0.000 1.398 202 I HN 0.707 nan 8.210 nan 0.000 0.475 203 E N 6.342 126.559 120.200 0.028 0.000 2.092 203 E HA 0.197 4.784 4.350 0.395 0.000 0.271 203 E C -0.419 176.194 176.600 0.022 0.000 0.919 203 E CA -0.450 55.961 56.400 0.018 0.000 0.760 203 E CB 0.628 30.335 29.700 0.012 0.000 1.106 203 E HN 0.350 nan 8.360 nan 0.000 0.408 204 N N 3.028 121.739 118.700 0.020 0.000 2.642 204 N HA -0.234 4.743 4.740 0.395 0.000 0.269 204 N C 0.654 176.178 175.510 0.023 0.000 1.073 204 N CA 1.230 54.292 53.050 0.020 0.000 0.748 204 N CB -0.898 37.599 38.487 0.016 0.000 0.894 204 N HN 1.030 nan 8.380 nan 0.000 0.548 205 G N -0.449 108.366 108.800 0.025 0.000 2.302 205 G HA2 -0.336 3.861 3.960 0.395 0.000 0.263 205 G HA3 -0.336 3.861 3.960 0.395 0.000 0.263 205 G C 0.017 174.935 174.900 0.030 0.000 0.995 205 G CA 1.125 46.241 45.100 0.027 0.000 0.622 205 G HN 0.608 nan 8.290 nan 0.000 0.538 206 E N -0.553 119.666 120.200 0.033 0.000 2.299 206 E HA 0.550 5.137 4.350 0.395 0.000 0.265 206 E C 0.032 176.660 176.600 0.048 0.000 0.911 206 E CA -1.070 55.353 56.400 0.038 0.000 0.789 206 E CB 1.576 31.297 29.700 0.036 0.000 1.246 206 E HN 0.262 nan 8.360 nan 0.000 0.427 207 R N 1.733 122.268 120.500 0.058 0.000 2.298 207 R HA 0.329 4.906 4.340 0.395 0.000 0.310 207 R C -1.005 175.352 176.300 0.094 0.000 1.068 207 R CA -0.221 55.926 56.100 0.078 0.000 0.957 207 R CB 0.696 31.048 30.300 0.086 0.000 1.003 207 R HN 0.323 nan 8.270 nan 0.000 0.454 208 V N 4.927 124.904 119.914 0.104 0.000 2.888 208 V HA 0.400 4.757 4.120 0.395 0.000 0.309 208 V C -1.263 174.934 176.094 0.172 0.000 1.114 208 V CA -1.060 61.318 62.300 0.130 0.000 0.940 208 V CB 1.867 33.741 31.823 0.084 0.000 1.021 208 V HN 0.923 nan 8.190 nan 0.000 0.426 209 W N 5.830 127.161 121.300 0.051 0.000 2.437 209 W HA 0.521 5.439 4.660 0.430 0.000 0.312 209 W C -0.497 176.064 176.519 0.069 0.000 1.242 209 W CA -0.322 57.058 57.345 0.059 0.000 1.340 209 W CB 1.400 30.885 29.460 0.041 0.000 1.327 209 W HN 0.781 nan 8.180 nan 0.000 0.476 210 K N 4.609 124.716 120.400 -0.489 0.000 2.221 210 K HA 0.271 4.828 4.320 0.395 0.000 0.258 210 K C -0.802 175.651 176.600 -0.244 0.000 0.944 210 K CA -0.249 55.901 56.287 -0.228 0.000 0.823 210 K CB 1.435 33.863 32.500 -0.120 0.000 1.113 210 K HN 0.434 nan 8.250 nan 0.000 0.431 211 E N 3.147 123.322 120.200 -0.041 0.000 2.202 211 E HA 0.565 5.152 4.350 0.395 0.000 0.272 211 E C -0.905 175.784 176.600 0.148 0.000 0.951 211 E CA -0.818 55.559 56.400 -0.039 0.000 0.813 211 E CB 1.130 30.826 29.700 -0.006 0.000 1.151 211 E HN 0.508 nan 8.360 nan 0.000 0.398 212 F N -1.903 118.012 119.950 -0.058 0.000 2.858 212 F HA 0.542 5.396 4.527 0.545 0.000 0.319 212 F C -1.729 174.068 175.800 -0.005 0.000 1.166 212 F CA -1.272 56.709 58.000 -0.031 0.000 0.899 212 F CB 0.523 39.498 39.000 -0.042 0.000 1.332 212 F HN 0.143 nan 8.300 nan 0.000 0.461 213 V N 1.324 121.360 119.914 0.203 0.000 2.483 213 V HA 0.600 4.957 4.120 0.395 0.000 0.295 213 V C -0.984 175.196 176.094 0.144 0.000 1.035 213 V CA -0.149 62.196 62.300 0.076 0.000 0.896 213 V CB 1.428 33.285 31.823 0.057 0.000 0.986 213 V HN 0.824 nan 8.190 nan 0.000 0.447 217 Y N 0.855 121.135 120.300 -0.033 0.000 2.805 217 Y HA 0.237 5.002 4.550 0.358 0.000 0.331 217 Y C 1.120 176.968 175.900 -0.087 0.000 1.241 217 Y CA 0.253 58.344 58.100 -0.015 0.000 1.546 217 Y CB 0.377 38.870 38.460 0.054 0.000 1.248 217 Y HN 0.118 nan 8.280 nan 0.000 0.559 218 D N 1.415 121.807 120.400 -0.014 0.000 2.414 218 D HA 0.184 5.060 4.640 0.395 0.000 0.232 218 D C 0.521 176.519 176.300 -0.504 0.000 1.070 218 D CA -0.400 53.507 54.000 -0.154 0.000 0.839 218 D CB 1.022 41.779 40.800 -0.073 0.000 1.079 218 D HN 0.502 nan 8.370 nan 0.000 0.521 219 S N 2.125 117.460 115.700 -0.608 0.000 2.489 219 S HA -0.104 4.603 4.470 0.395 0.000 0.228 219 S C 1.174 175.422 174.600 -0.586 0.000 0.995 219 S CA 0.193 57.740 58.200 -1.088 0.000 0.934 219 S CB 0.104 62.978 63.200 -0.545 0.000 0.771 219 S HN 0.343 nan 8.310 nan 0.000 0.522 220 D N 2.430 122.659 120.400 -0.285 0.000 2.221 220 D HA -0.067 4.810 4.640 0.395 0.000 0.204 220 D C 1.880 178.143 176.300 -0.061 0.000 0.982 220 D CA 1.041 54.971 54.000 -0.117 0.000 0.857 220 D CB -0.112 40.657 40.800 -0.051 0.000 0.934 220 D HN 0.516 nan 8.370 nan 0.000 0.475 221 K N -0.131 120.237 120.400 -0.055 0.000 2.217 221 K HA -0.046 4.511 4.320 0.395 0.000 0.202 221 K C 1.780 178.401 176.600 0.036 0.000 1.051 221 K CA 0.348 56.666 56.287 0.052 0.000 0.952 221 K CB -0.146 32.512 32.500 0.263 0.000 0.736 221 K HN 0.170 nan 8.250 nan 0.000 0.453 222 F N 1.555 121.461 119.950 -0.074 0.000 2.161 222 F HA -0.165 4.594 4.527 0.387 0.000 0.300 222 F C 2.420 178.122 175.800 -0.163 0.000 1.089 222 F CA 0.304 58.238 58.000 -0.110 0.000 1.282 222 F CB -1.416 37.588 39.000 0.007 0.000 1.010 222 F HN -0.262 nan 8.300 nan 0.000 0.485 223 V N -0.002 119.964 119.914 0.086 0.000 2.261 223 V HA -0.295 4.062 4.120 0.395 0.000 0.246 223 V C 2.362 178.385 176.094 -0.119 0.000 1.047 223 V CA 2.135 64.448 62.300 0.022 0.000 1.015 223 V CB -0.825 31.025 31.823 0.045 0.000 0.642 223 V HN 0.258 nan 8.190 nan 0.000 0.446 224 E N 0.062 120.186 120.200 -0.127 0.000 2.058 224 E HA -0.234 4.353 4.350 0.395 0.000 0.194 224 E C 2.160 178.545 176.600 -0.358 0.000 0.997 224 E CA 1.784 58.092 56.400 -0.153 0.000 0.801 224 E CB -0.206 29.467 29.700 -0.045 0.000 0.746 224 E HN 0.607 nan 8.360 nan 0.000 0.450 225 I N 0.335 120.509 120.570 -0.660 0.000 2.286 225 I HA -0.189 4.218 4.170 0.395 0.000 0.248 225 I C 2.429 178.271 176.117 -0.458 0.000 1.115 225 I CA 1.071 61.898 61.300 -0.789 0.000 1.392 225 I CB -0.456 37.013 38.000 -0.885 0.000 1.065 225 I HN 0.263 nan 8.210 nan 0.000 0.418 226 G N 0.488 108.893 108.800 -0.659 0.000 2.404 226 G HA2 -0.170 4.027 3.960 0.395 0.000 0.215 226 G HA3 -0.170 4.027 3.960 0.395 0.000 0.215 226 G C 1.701 176.222 174.900 -0.632 0.000 1.174 226 G CA 0.804 45.144 45.100 -1.268 0.000 0.780 226 G HN 0.225 nan 8.290 nan 0.000 0.537 227 V N 0.678 120.385 119.914 -0.345 0.000 2.287 227 V HA -0.220 4.137 4.120 0.395 0.000 0.248 227 V C 2.642 178.662 176.094 -0.124 0.000 1.053 227 V CA 2.308 64.519 62.300 -0.149 0.000 1.027 227 V CB -0.549 31.237 31.823 -0.062 0.000 0.646 227 V HN 0.443 nan 8.190 nan 0.000 0.447 228 E N -0.786 119.364 120.200 -0.084 0.000 2.077 228 E HA -0.226 4.361 4.350 0.395 0.000 0.193 228 E C 2.053 178.532 176.600 -0.203 0.000 0.989 228 E CA 1.464 57.871 56.400 0.012 0.000 0.800 228 E CB -0.193 29.680 29.700 0.289 0.000 0.746 228 E HN 0.610 nan 8.360 nan 0.000 0.452 229 F N 2.170 121.757 119.950 -0.606 0.000 2.161 229 F HA -0.172 4.594 4.527 0.399 0.000 0.300 229 F C 1.885 177.376 175.800 -0.515 0.000 1.089 229 F CA 1.511 58.905 58.000 -1.010 0.000 1.282 229 F CB -0.003 38.490 39.000 -0.845 0.000 1.010 229 F HN -0.047 nan 8.300 nan 0.000 0.485 230 E N -0.342 119.590 120.200 -0.446 0.000 2.204 230 E HA -0.224 4.363 4.350 0.395 0.000 0.194 230 E C 2.144 178.548 176.600 -0.326 0.000 0.989 230 E CA 0.986 57.156 56.400 -0.383 0.000 0.824 230 E CB -0.185 29.445 29.700 -0.115 0.000 0.756 230 E HN 0.611 nan 8.360 nan 0.000 0.477 231 Q N 0.342 119.988 119.800 -0.256 0.000 2.152 231 Q HA -0.200 4.377 4.340 0.395 0.000 0.206 231 Q C 1.755 177.635 176.000 -0.199 0.000 0.985 231 Q CA 1.466 57.166 55.803 -0.173 0.000 0.863 231 Q CB 0.077 28.753 28.738 -0.105 0.000 0.904 231 Q HN 0.112 nan 8.270 nan 0.000 0.422 232 K N -0.732 119.488 120.400 -0.299 0.000 2.267 232 K HA 0.127 4.684 4.320 0.395 0.000 0.213 232 K C 1.045 177.433 176.600 -0.353 0.000 1.060 232 K CA 0.398 56.532 56.287 -0.255 0.000 0.935 232 K CB -0.056 32.331 32.500 -0.190 0.000 1.096 232 K HN 0.124 nan 8.250 nan 0.000 0.468 233 G N 0.738 109.153 108.800 -0.642 0.000 2.647 233 G HA2 0.009 4.206 3.960 0.395 0.000 0.271 233 G HA3 0.009 4.206 3.960 0.395 0.000 0.271 233 G C -0.532 174.038 174.900 -0.550 0.000 1.300 233 G CA -0.253 44.403 45.100 -0.739 0.000 0.997 233 G HN 0.120 nan 8.290 nan 0.000 0.533 234 T N 0.343 114.697 114.554 -0.333 0.000 2.762 234 T HA 0.447 5.034 4.350 0.395 0.000 0.303 234 T C -0.324 174.344 174.700 -0.053 0.000 0.977 234 T CA -0.157 61.863 62.100 -0.133 0.000 0.961 234 T CB 0.908 69.762 68.868 -0.023 0.000 0.944 234 T HN 0.293 nan 8.240 nan 0.000 0.481 235 V N 4.090 123.965 119.914 -0.065 0.000 2.483 235 V HA 0.397 4.754 4.120 0.395 0.000 0.297 235 V C 0.542 176.651 176.094 0.025 0.000 1.027 235 V CA -0.840 61.487 62.300 0.045 0.000 0.855 235 V CB 2.046 33.917 31.823 0.080 0.000 0.995 235 V HN 0.845 nan 8.190 nan 0.000 0.424 239 K N 0.115 120.507 120.400 -0.014 0.000 2.207 239 K HA 0.583 5.140 4.320 0.395 0.000 0.255 239 K C -0.740 175.848 176.600 -0.021 0.000 0.941 239 K CA -0.656 55.622 56.287 -0.015 0.000 0.825 239 K CB 2.587 35.081 32.500 -0.009 0.000 1.119 239 K HN 0.410 nan 8.250 nan 0.000 0.430 240 I N 2.311 122.867 120.570 -0.025 0.000 2.371 240 I HA 0.146 4.553 4.170 0.395 0.000 0.282 240 I C 1.151 177.253 176.117 -0.024 0.000 1.031 240 I CA 0.002 61.283 61.300 -0.031 0.000 1.180 240 I CB 0.818 38.792 38.000 -0.043 0.000 1.336 240 I HN 0.953 nan 8.210 nan 0.000 0.467 241 G N 6.250 115.040 108.800 -0.017 0.000 2.665 241 G HA2 -0.382 3.815 3.960 0.395 0.000 0.326 241 G HA3 -0.382 3.815 3.960 0.395 0.000 0.326 241 G C 0.820 175.719 174.900 -0.000 0.000 1.231 241 G CA 0.654 45.751 45.100 -0.005 0.000 0.992 241 G HN 0.596 nan 8.290 nan 0.000 0.549 242 N N 2.180 120.882 118.700 0.004 0.000 2.412 242 N HA 0.358 5.335 4.740 0.395 0.000 0.184 242 N C 0.989 176.499 175.510 -0.001 0.000 1.101 242 N CA 0.987 54.041 53.050 0.007 0.000 0.881 242 N CB -0.047 38.449 38.487 0.016 0.000 0.969 242 N HN 0.931 nan 8.380 nan 0.000 0.459 243 A N 0.935 123.750 122.820 -0.008 0.000 2.409 243 A HA 0.293 4.850 4.320 0.395 0.000 0.267 243 A C 0.152 177.727 177.584 -0.014 0.000 1.127 243 A CA -0.256 51.773 52.037 -0.014 0.000 0.795 243 A CB 0.312 19.299 19.000 -0.023 0.000 1.061 243 A HN -0.029 nan 8.150 nan 0.000 0.502 244 K N 1.307 121.700 120.400 -0.013 0.000 2.297 244 K HA 0.442 4.999 4.320 0.395 0.000 0.286 244 K C -0.940 175.646 176.600 -0.024 0.000 1.053 244 K CA 0.304 56.582 56.287 -0.014 0.000 0.940 244 K CB 0.683 33.179 32.500 -0.007 0.000 1.019 244 K HN 0.688 nan 8.250 nan 0.000 0.475 245 C N 2.656 121.941 119.300 -0.025 0.000 2.802 245 C HA 0.609 5.306 4.460 0.395 0.000 0.307 245 C C -0.596 174.377 174.990 -0.029 0.000 1.222 245 C CA -1.088 57.910 59.018 -0.033 0.000 1.580 245 C CB 1.554 29.275 27.740 -0.031 0.000 2.119 245 C HN 0.804 nan 8.230 nan 0.000 0.479 246 R N 1.189 121.666 120.500 -0.038 0.000 2.621 246 R HA 0.772 5.349 4.340 0.395 0.000 0.284 246 R C -1.303 174.999 176.300 0.003 0.000 0.998 246 R CA -0.545 55.542 56.100 -0.020 0.000 0.895 246 R CB 1.847 32.111 30.300 -0.061 0.000 1.195 246 R HN 0.562 nan 8.270 nan 0.000 0.450 250 Q N 2.129 121.793 119.800 -0.227 0.000 2.084 250 Q HA -0.126 4.451 4.340 0.395 0.000 0.202 250 Q C 1.412 177.353 176.000 -0.098 0.000 0.978 250 Q CA 1.731 57.463 55.803 -0.118 0.000 0.844 250 Q CB 0.227 28.925 28.738 -0.067 0.000 0.898 250 Q HN 0.447 nan 8.270 nan 0.000 0.426 251 R N 0.284 120.666 120.500 -0.196 0.000 2.083 251 R HA -0.154 4.423 4.340 0.395 0.000 0.237 251 R C 1.862 178.138 176.300 -0.040 0.000 1.137 251 R CA 1.638 57.610 56.100 -0.213 0.000 0.951 251 R CB -0.198 29.839 30.300 -0.439 0.000 0.851 251 R HN 0.331 nan 8.270 nan 0.000 0.434 252 D N 0.654 121.018 120.400 -0.060 0.000 2.104 252 D HA -0.175 4.702 4.640 0.395 0.000 0.194 252 D C 1.741 177.985 176.300 -0.093 0.000 0.994 252 D CA 0.996 55.019 54.000 0.038 0.000 0.830 252 D CB -0.246 40.649 40.800 0.159 0.000 0.959 252 D HN 0.098 nan 8.370 nan 0.000 0.452 253 I N 0.246 120.589 120.570 -0.378 0.000 2.353 253 I HA -0.165 4.242 4.170 0.395 0.000 0.248 253 I C 2.054 178.015 176.117 -0.260 0.000 1.119 253 I CA 0.849 61.713 61.300 -0.727 0.000 1.417 253 I CB -0.131 37.422 38.000 -0.745 0.000 1.078 253 I HN -0.180 nan 8.210 nan 0.000 0.421 254 V N 0.805 120.664 119.914 -0.091 0.000 2.358 254 V HA -0.241 4.116 4.120 0.395 0.000 0.246 254 V C 2.154 178.286 176.094 0.063 0.000 1.047 254 V CA 2.067 64.371 62.300 0.006 0.000 1.035 254 V CB -0.852 31.033 31.823 0.103 0.000 0.658 254 V HN 0.370 nan 8.190 nan 0.000 0.452 255 D N -0.542 119.935 120.400 0.130 0.000 2.117 255 D HA -0.160 4.716 4.640 0.395 0.000 0.198 255 D C 1.862 178.233 176.300 0.118 0.000 0.982 255 D CA 1.163 55.245 54.000 0.136 0.000 0.828 255 D CB -0.292 40.608 40.800 0.166 0.000 0.967 255 D HN 0.443 nan 8.370 nan 0.000 0.464 256 F N 1.511 121.460 119.950 -0.002 0.000 2.134 256 F HA -0.048 4.715 4.527 0.394 0.000 0.299 256 F C 2.244 178.056 175.800 0.021 0.000 1.097 256 F CA 1.841 59.861 58.000 0.033 0.000 1.264 256 F CB -0.399 38.630 39.000 0.048 0.000 1.001 256 F HN -0.033 nan 8.300 nan 0.000 0.479 257 G N -1.134 107.655 108.800 -0.018 0.000 2.422 257 G HA2 -0.199 3.998 3.960 0.395 0.000 0.218 257 G HA3 -0.199 3.998 3.960 0.395 0.000 0.218 257 G C 1.620 176.548 174.900 0.047 0.000 1.140 257 G CA 1.253 46.298 45.100 -0.092 0.000 0.775 257 G HN 0.388 nan 8.290 nan 0.000 0.545 258 T N 0.922 115.527 114.554 0.087 0.000 2.708 258 T HA 0.028 4.615 4.350 0.395 0.000 0.266 258 T C 2.683 177.437 174.700 0.090 0.000 1.037 258 T CA 2.116 64.302 62.100 0.143 0.000 1.146 258 T CB -0.439 68.472 68.868 0.073 0.000 0.865 258 T HN 0.565 nan 8.240 nan 0.000 0.435 259 E N 0.477 120.661 120.200 -0.028 0.000 2.085 259 E HA -0.200 4.387 4.350 0.395 0.000 0.194 259 E C 1.672 178.209 176.600 -0.105 0.000 0.994 259 E CA 1.587 57.938 56.400 -0.081 0.000 0.801 259 E CB -1.492 28.123 29.700 -0.141 0.000 0.743 259 E HN 0.810 nan 8.360 nan 0.000 0.453 260 W N -0.477 120.559 121.300 -0.439 0.000 2.363 260 W HA -0.055 4.841 4.660 0.394 0.000 0.296 260 W C 1.896 178.228 176.519 -0.312 0.000 1.212 260 W CA 1.738 58.806 57.345 -0.462 0.000 1.260 260 W CB -0.169 28.904 29.460 -0.645 0.000 1.131 260 W HN 0.263 nan 8.180 nan 0.000 0.530 261 F N 0.141 120.234 119.950 0.238 0.000 2.234 261 F HA -0.049 4.718 4.527 0.400 0.000 0.299 261 F C 2.440 178.218 175.800 -0.037 0.000 1.087 261 F CA 1.560 59.640 58.000 0.133 0.000 1.340 261 F CB -1.056 38.051 39.000 0.177 0.000 1.031 261 F HN -0.264 nan 8.300 nan 0.000 0.500 262 R N 0.128 120.698 120.500 0.117 0.000 2.120 262 R HA -0.073 4.504 4.340 0.395 0.000 0.234 262 R C 0.087 176.346 176.300 -0.068 0.000 1.123 262 R CA 1.025 57.136 56.100 0.018 0.000 0.975 262 R CB 0.087 30.388 30.300 0.001 0.000 0.866 262 R HN 0.009 nan 8.270 nan 0.000 0.446 263 K N 0.000 120.301 120.400 -0.165 0.000 2.780 263 K HA 0.000 4.557 4.320 0.395 0.000 0.191 263 K CA 0.000 56.122 56.287 -0.276 0.000 0.838 263 K CB 0.000 32.374 32.500 -0.210 0.000 1.064 263 K HN 0.000 nan 8.250 nan 0.000 0.543