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 1w4c_1_N DATA FIRST_RESID 1 DATA SEQUENCE MIHLYDAKSF AKLRAAQYAA FHTDAPGSWF DHTSGVLESV EDGTPVLAIG DATA SEQUENCE VESGDAIVFD KNAQRIVAYK EKSVKAEDGS VSVVQVENGF MKQGHRGWLV DATA SEQUENCE DLTGELVGCS PVVAEFGGHR YASGMVIVTG KGNSGKTPLV HALGEALGGK DATA SEQUENCE DKYATVRFGE PLSGYNTDFN VFVDDIARAM LQHRVIVIDS LKNVIXXXXX DATA SEQUENCE XXXXXXISRG AFDLLSDIGA MAASRGCVVI ASLNPTSNDD KIVELVKEAS DATA SEQUENCE RSNSTSLVIS TDVDGEWQVL TRTGEGLQRL THTLQTSYGE HSVLTIHTSX DATA SEQUENCE XXXXXQASGK AIQTVIKNDE L VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.191 176.300 -0.182 0.000 1.140 1 M CA 0.000 55.229 55.300 -0.118 0.000 0.988 1 M CB 0.000 32.495 32.600 -0.174 0.000 1.302 2 I N -0.737 119.705 120.570 -0.215 0.000 2.577 2 I HA 0.635 4.805 4.170 0.000 0.000 0.300 2 I C -1.085 174.799 176.117 -0.388 0.000 0.990 2 I CA -0.402 60.794 61.300 -0.174 0.000 1.283 2 I CB 1.241 39.192 38.000 -0.082 0.000 1.411 2 I HN 0.583 nan 8.210 nan 0.000 0.515 3 H N 5.515 124.529 119.070 -0.094 0.000 2.622 3 H HA 0.577 5.133 4.556 0.000 0.000 0.363 3 H C -0.891 174.169 175.328 -0.446 0.000 1.151 3 H CA -0.626 55.260 56.048 -0.271 0.000 1.184 3 H CB 2.517 32.093 29.762 -0.310 0.000 1.643 3 H HN 0.514 nan 8.280 nan 0.000 0.531 4 L N 2.545 123.536 121.223 -0.388 0.000 2.331 4 L HA 0.452 4.792 4.340 0.000 0.000 0.275 4 L C -1.021 175.555 176.870 -0.490 0.000 1.022 4 L CA -0.758 53.893 54.840 -0.315 0.000 0.812 4 L CB 0.908 42.889 42.059 -0.130 0.000 1.257 4 L HN 0.472 nan 8.230 nan 0.000 0.435 5 Y N -0.480 119.880 120.300 0.099 0.000 2.625 5 Y HA 0.471 5.021 4.550 0.000 0.000 0.338 5 Y C -0.748 175.195 175.900 0.073 0.000 1.123 5 Y CA -1.408 56.760 58.100 0.114 0.000 1.046 5 Y CB 1.801 40.368 38.460 0.179 0.000 1.299 5 Y HN 0.656 nan 8.280 nan 0.000 0.464 6 D N -0.757 119.810 120.400 0.279 0.000 2.636 6 D HA 0.609 5.249 4.640 0.000 0.000 0.275 6 D C 0.590 176.994 176.300 0.173 0.000 1.130 6 D CA -0.460 53.634 54.000 0.158 0.000 1.031 6 D CB 0.956 41.822 40.800 0.109 0.000 1.451 6 D HN 0.604 nan 8.370 nan 0.000 0.505 7 A N 0.217 123.105 122.820 0.112 0.000 1.903 7 A HA -0.270 4.050 4.320 0.000 0.000 0.219 7 A C 1.801 179.478 177.584 0.155 0.000 1.191 7 A CA 1.962 54.074 52.037 0.124 0.000 0.638 7 A CB -0.849 18.196 19.000 0.075 0.000 0.823 7 A HN 0.578 nan 8.150 nan 0.000 0.451 8 K N 0.018 120.489 120.400 0.119 0.000 2.002 8 K HA -0.127 4.193 4.320 0.000 0.000 0.209 8 K C 2.495 179.164 176.600 0.115 0.000 1.048 8 K CA 1.719 58.064 56.287 0.097 0.000 0.930 8 K CB -0.291 32.253 32.500 0.073 0.000 0.714 8 K HN 0.680 nan 8.250 nan 0.000 0.438 9 S N 0.912 116.712 115.700 0.166 0.000 2.382 9 S HA -0.173 4.297 4.470 0.000 0.000 0.228 9 S C 1.941 176.656 174.600 0.191 0.000 1.027 9 S CA 0.855 59.180 58.200 0.207 0.000 0.991 9 S CB -0.601 62.780 63.200 0.301 0.000 0.823 9 S HN 0.286 nan 8.310 nan 0.000 0.469 10 F N 3.152 123.114 119.950 0.020 0.000 2.134 10 F HA 0.110 4.637 4.527 0.000 0.000 0.299 10 F C 2.564 178.288 175.800 -0.126 0.000 1.097 10 F CA 0.751 58.632 58.000 -0.198 0.000 1.264 10 F CB -0.961 37.929 39.000 -0.182 0.000 1.001 10 F HN 0.276 nan 8.300 nan 0.000 0.479 11 A N 0.160 122.955 122.820 -0.042 0.000 1.933 11 A HA -0.206 4.114 4.320 0.000 0.000 0.218 11 A C 2.270 179.760 177.584 -0.156 0.000 1.175 11 A CA 1.826 53.791 52.037 -0.120 0.000 0.628 11 A CB -0.660 18.340 19.000 0.000 0.000 0.814 11 A HN 0.461 nan 8.150 nan 0.000 0.444 12 K N -0.962 119.384 120.400 -0.089 0.000 2.057 12 K HA -0.085 4.235 4.320 0.000 0.000 0.206 12 K C 1.944 178.480 176.600 -0.105 0.000 1.050 12 K CA 1.271 57.519 56.287 -0.064 0.000 0.935 12 K CB -0.373 32.124 32.500 -0.006 0.000 0.715 12 K HN 0.409 nan 8.250 nan 0.000 0.439 13 L N 1.648 122.767 121.223 -0.173 0.000 1.989 13 L HA -0.193 4.147 4.340 0.000 0.000 0.211 13 L C 2.157 178.880 176.870 -0.244 0.000 1.071 13 L CA 1.732 56.449 54.840 -0.205 0.000 0.749 13 L CB -0.318 41.542 42.059 -0.331 0.000 0.890 13 L HN 0.038 nan 8.230 nan 0.000 0.431 14 R N -0.067 120.184 120.500 -0.415 0.000 2.091 14 R HA -0.090 4.250 4.340 0.000 0.000 0.238 14 R C 2.206 178.447 176.300 -0.097 0.000 1.136 14 R CA 1.411 57.327 56.100 -0.307 0.000 0.959 14 R CB -1.205 28.839 30.300 -0.426 0.000 0.856 14 R HN 0.586 nan 8.270 nan 0.000 0.437 15 A N 0.940 123.702 122.820 -0.097 0.000 1.902 15 A HA -0.069 4.251 4.320 0.000 0.000 0.217 15 A C 2.377 180.000 177.584 0.066 0.000 1.181 15 A CA 1.802 53.826 52.037 -0.022 0.000 0.623 15 A CB -0.512 18.458 19.000 -0.050 0.000 0.818 15 A HN 0.355 nan 8.150 nan 0.000 0.443 16 A N -0.693 122.145 122.820 0.030 0.000 1.898 16 A HA -0.178 4.142 4.320 0.000 0.000 0.216 16 A C 2.118 179.769 177.584 0.111 0.000 1.181 16 A CA 1.600 53.676 52.037 0.066 0.000 0.620 16 A CB -0.550 18.472 19.000 0.037 0.000 0.819 16 A HN 0.646 nan 8.150 nan 0.000 0.442 17 Q N -1.933 117.915 119.800 0.080 0.000 2.050 17 Q HA -0.210 4.130 4.340 0.000 0.000 0.202 17 Q C 2.016 178.102 176.000 0.143 0.000 0.980 17 Q CA 1.826 57.680 55.803 0.085 0.000 0.840 17 Q CB -0.405 28.344 28.738 0.019 0.000 0.898 17 Q HN 0.808 nan 8.270 nan 0.000 0.424 18 Y N 0.930 121.273 120.300 0.071 0.000 2.165 18 Y HA -0.287 4.263 4.550 0.000 0.000 0.286 18 Y C 2.220 178.263 175.900 0.239 0.000 1.155 18 Y CA 1.520 59.729 58.100 0.182 0.000 1.164 18 Y CB -0.313 38.219 38.460 0.120 0.000 0.978 18 Y HN 0.109 nan 8.280 nan 0.000 0.513 19 A N 0.153 123.175 122.820 0.337 0.000 1.930 19 A HA -0.049 4.271 4.320 0.000 0.000 0.217 19 A C 2.371 180.037 177.584 0.137 0.000 1.175 19 A CA 1.446 53.625 52.037 0.236 0.000 0.627 19 A CB -1.401 17.707 19.000 0.180 0.000 0.815 19 A HN 0.571 nan 8.150 nan 0.000 0.443 20 A N -1.736 121.171 122.820 0.145 0.000 2.076 20 A HA -0.028 4.292 4.320 0.000 0.000 0.220 20 A C 1.888 179.502 177.584 0.050 0.000 1.160 20 A CA 1.720 53.844 52.037 0.145 0.000 0.653 20 A CB -0.503 18.607 19.000 0.183 0.000 0.801 20 A HN 0.750 nan 8.150 nan 0.000 0.455 21 F N -1.748 118.107 119.950 -0.158 0.000 2.490 21 F HA 0.167 4.694 4.527 0.000 0.000 0.280 21 F C 2.294 177.894 175.800 -0.334 0.000 1.030 21 F CA 0.903 58.722 58.000 -0.301 0.000 1.367 21 F CB 0.033 38.738 39.000 -0.491 0.000 1.131 21 F HN 0.264 nan 8.300 nan 0.000 0.632 22 H N -0.839 118.103 119.070 -0.213 0.000 2.415 22 H HA 0.042 4.598 4.556 0.000 0.000 0.297 22 H C 1.976 177.214 175.328 -0.150 0.000 1.048 22 H CA 2.031 57.930 56.048 -0.249 0.000 1.365 22 H CB -0.308 29.297 29.762 -0.262 0.000 1.421 22 H HN 0.384 nan 8.280 nan 0.000 0.533 23 T N -2.523 112.063 114.554 0.053 0.000 2.964 23 T HA 0.049 4.399 4.350 0.000 0.000 0.249 23 T C 0.573 175.281 174.700 0.014 0.000 1.000 23 T CA -0.366 61.761 62.100 0.045 0.000 0.992 23 T CB 0.235 69.162 68.868 0.098 0.000 1.087 23 T HN -0.120 nan 8.240 nan 0.000 0.489 24 D N 2.668 123.078 120.400 0.017 0.000 2.406 24 D HA 0.468 5.108 4.640 0.000 0.000 0.234 24 D C 0.276 176.578 176.300 0.003 0.000 1.196 24 D CA 0.372 54.389 54.000 0.029 0.000 0.881 24 D CB 0.485 41.328 40.800 0.071 0.000 1.205 24 D HN 0.595 nan 8.370 nan 0.000 0.453 25 A N 2.150 124.984 122.820 0.023 0.000 2.409 25 A HA 0.387 4.707 4.320 0.000 0.000 0.262 25 A C -2.170 175.429 177.584 0.026 0.000 1.113 25 A CA -1.171 50.877 52.037 0.017 0.000 0.790 25 A CB -0.027 18.990 19.000 0.029 0.000 1.046 25 A HN 0.305 nan 8.150 nan 0.000 0.496 26 P HA 0.155 nan 4.420 nan 0.000 0.258 26 P C 1.095 178.429 177.300 0.057 0.000 1.172 26 P CA 2.136 65.243 63.100 0.010 0.000 0.762 26 P CB 0.462 32.163 31.700 0.003 0.000 0.764 27 G N 2.823 111.676 108.800 0.088 0.000 2.179 27 G HA2 -0.324 3.636 3.960 0.000 0.000 0.260 27 G HA3 -0.324 3.636 3.960 0.000 0.000 0.260 27 G C 1.309 176.343 174.900 0.223 0.000 0.977 27 G CA 0.601 45.791 45.100 0.151 0.000 0.641 27 G HN 0.560 nan 8.290 nan 0.000 0.533 28 S N -1.194 114.616 115.700 0.183 0.000 2.383 28 S HA -0.096 4.374 4.470 0.000 0.000 0.227 28 S C 1.871 176.615 174.600 0.239 0.000 1.026 28 S CA 1.431 59.734 58.200 0.172 0.000 0.981 28 S CB -0.469 62.797 63.200 0.111 0.000 0.818 28 S HN 0.777 nan 8.310 nan 0.000 0.472 29 W N 1.786 123.136 121.300 0.083 0.000 2.358 29 W HA -0.130 4.530 4.660 0.000 0.000 0.303 29 W C 1.894 178.483 176.519 0.117 0.000 1.208 29 W CA 1.050 58.445 57.345 0.084 0.000 1.274 29 W CB -0.812 28.685 29.460 0.062 0.000 1.138 29 W HN 0.374 nan 8.180 nan 0.000 0.515 30 F N 2.318 122.467 119.950 0.332 0.000 2.069 30 F HA -0.269 4.258 4.527 0.000 0.000 0.298 30 F C 2.112 177.969 175.800 0.096 0.000 1.113 30 F CA 2.610 60.725 58.000 0.192 0.000 1.214 30 F CB -0.850 38.221 39.000 0.118 0.000 0.978 30 F HN -0.268 nan 8.300 nan 0.000 0.474 31 D N -0.918 119.539 120.400 0.096 0.000 2.123 31 D HA -0.251 4.389 4.640 0.000 0.000 0.196 31 D C 2.336 178.559 176.300 -0.129 0.000 0.992 31 D CA 1.680 55.652 54.000 -0.046 0.000 0.833 31 D CB -0.803 40.042 40.800 0.075 0.000 0.954 31 D HN 0.497 nan 8.370 nan 0.000 0.455 32 H N 0.503 119.482 119.070 -0.151 0.000 2.321 32 H HA -0.113 4.443 4.556 0.000 0.000 0.300 32 H C 1.900 177.059 175.328 -0.282 0.000 1.087 32 H CA 2.389 58.306 56.048 -0.220 0.000 1.319 32 H CB 0.106 29.697 29.762 -0.284 0.000 1.379 32 H HN 0.229 nan 8.280 nan 0.000 0.501 33 T N -1.927 112.416 114.554 -0.351 0.000 2.915 33 T HA -0.052 4.298 4.350 0.000 0.000 0.269 33 T C 2.315 176.735 174.700 -0.467 0.000 1.071 33 T CA 1.194 63.037 62.100 -0.427 0.000 1.132 33 T CB -0.449 68.241 68.868 -0.296 0.000 0.878 33 T HN 0.149 nan 8.240 nan 0.000 0.479 34 S N 1.318 116.711 115.700 -0.512 0.000 2.368 34 S HA 0.071 4.541 4.470 0.000 0.000 0.225 34 S C 2.391 176.793 174.600 -0.329 0.000 1.030 34 S CA 1.103 59.027 58.200 -0.461 0.000 0.999 34 S CB -1.062 61.836 63.200 -0.503 0.000 0.844 34 S HN 0.783 nan 8.310 nan 0.000 0.459 35 G N 1.283 109.881 108.800 -0.337 0.000 2.421 35 G HA2 -0.169 3.791 3.960 0.000 0.000 0.216 35 G HA3 -0.169 3.791 3.960 0.000 0.000 0.216 35 G C 1.466 176.190 174.900 -0.292 0.000 1.171 35 G CA 1.058 45.987 45.100 -0.285 0.000 0.775 35 G HN 0.419 nan 8.290 nan 0.000 0.543 36 V N 0.955 120.631 119.914 -0.397 0.000 2.332 36 V HA -0.155 3.965 4.120 0.000 0.000 0.248 36 V C 2.927 178.891 176.094 -0.217 0.000 1.055 36 V CA 1.574 63.685 62.300 -0.315 0.000 1.038 36 V CB -0.428 31.176 31.823 -0.366 0.000 0.651 36 V HN 0.343 nan 8.190 nan 0.000 0.450 37 L N -0.402 120.683 121.223 -0.230 0.000 2.093 37 L HA -0.165 4.175 4.340 0.000 0.000 0.208 37 L C 2.541 179.345 176.870 -0.111 0.000 1.085 37 L CA 1.548 56.296 54.840 -0.154 0.000 0.755 37 L CB -0.604 41.358 42.059 -0.161 0.000 0.904 37 L HN 0.389 nan 8.230 nan 0.000 0.435 38 E N -0.267 119.856 120.200 -0.130 0.000 2.204 38 E HA -0.166 4.184 4.350 0.000 0.000 0.194 38 E C 2.035 178.589 176.600 -0.077 0.000 0.989 38 E CA 1.335 57.678 56.400 -0.095 0.000 0.824 38 E CB -0.071 29.567 29.700 -0.102 0.000 0.756 38 E HN 0.475 nan 8.360 nan 0.000 0.477 39 S N 0.316 115.962 115.700 -0.090 0.000 2.650 39 S HA 0.054 4.524 4.470 0.000 0.000 0.219 39 S C 0.772 175.342 174.600 -0.049 0.000 0.960 39 S CA -0.414 57.745 58.200 -0.069 0.000 0.925 39 S CB -0.073 63.077 63.200 -0.083 0.000 0.775 39 S HN -0.108 nan 8.310 nan 0.000 0.525 40 V N 2.456 122.344 119.914 -0.044 0.000 2.775 40 V HA 0.122 4.242 4.120 0.000 0.000 0.299 40 V C 1.325 177.415 176.094 -0.007 0.000 1.062 40 V CA -0.193 62.094 62.300 -0.021 0.000 1.063 40 V CB 0.857 32.672 31.823 -0.014 0.000 0.994 40 V HN 0.493 nan 8.190 nan 0.000 0.483 41 E N 1.351 121.556 120.200 0.007 0.000 2.526 41 E HA -0.087 4.263 4.350 0.000 0.000 0.205 41 E C -0.479 176.134 176.600 0.022 0.000 1.104 41 E CA 0.410 56.820 56.400 0.017 0.000 0.899 41 E CB -0.329 29.391 29.700 0.033 0.000 0.838 41 E HN 0.892 nan 8.360 nan 0.000 0.564 42 D N -1.761 118.649 120.400 0.017 0.000 10.484 42 D HA -0.140 4.500 4.640 0.000 0.000 0.318 42 D C 0.734 177.056 176.300 0.037 0.000 3.002 42 D CA 1.067 55.078 54.000 0.019 0.000 2.679 42 D CB -0.583 40.225 40.800 0.014 0.000 1.149 42 D HN 0.260 nan 8.370 nan 0.000 0.891 43 G N 1.061 109.881 108.800 0.032 0.000 2.212 43 G HA2 -0.330 3.630 3.960 0.000 0.000 0.266 43 G HA3 -0.330 3.630 3.960 0.000 0.000 0.266 43 G C 0.529 175.462 174.900 0.055 0.000 0.978 43 G CA 0.665 45.796 45.100 0.051 0.000 0.632 43 G HN 0.799 nan 8.290 nan 0.000 0.537 44 T N 3.278 117.851 114.554 0.031 0.000 2.794 44 T HA 0.484 4.834 4.350 0.000 0.000 0.296 44 T C -2.162 172.467 174.700 -0.119 0.000 0.949 44 T CA -0.574 61.517 62.100 -0.016 0.000 1.101 44 T CB 1.680 70.563 68.868 0.026 0.000 0.905 44 T HN 0.078 nan 8.240 nan 0.000 0.516 45 P HA 0.096 nan 4.420 nan 0.000 0.267 45 P C 0.691 177.935 177.300 -0.093 0.000 1.205 45 P CA -0.183 62.763 63.100 -0.256 0.000 0.765 45 P CB 0.569 31.998 31.700 -0.452 0.000 0.828 46 V N 1.879 121.795 119.914 0.004 0.000 3.539 46 V HA 0.373 4.493 4.120 0.000 0.000 0.262 46 V C 0.217 176.415 176.094 0.174 0.000 1.381 46 V CA 0.454 62.833 62.300 0.132 0.000 1.060 46 V CB 0.043 31.990 31.823 0.207 0.000 0.842 46 V HN 0.320 nan 8.190 nan 0.000 0.445 47 L N 1.379 122.615 121.223 0.021 0.000 2.455 47 L HA 0.889 5.229 4.340 0.000 0.000 0.264 47 L C -1.107 175.705 176.870 -0.097 0.000 0.968 47 L CA -0.300 54.432 54.840 -0.180 0.000 0.827 47 L CB 2.066 43.883 42.059 -0.403 0.000 1.317 47 L HN 0.302 nan 8.230 nan 0.000 0.407 48 A N 5.661 128.380 122.820 -0.168 0.000 2.356 48 A HA 0.783 5.103 4.320 0.000 0.000 0.310 48 A C -1.480 176.049 177.584 -0.092 0.000 1.075 48 A CA -0.464 51.515 52.037 -0.096 0.000 0.746 48 A CB 1.705 20.627 19.000 -0.130 0.000 1.221 48 A HN 0.705 nan 8.150 nan 0.000 0.443 49 I N 1.545 122.106 120.570 -0.016 0.000 2.686 49 I HA 0.669 4.839 4.170 0.000 0.000 0.295 49 I C 0.411 176.558 176.117 0.049 0.000 1.114 49 I CA -0.679 60.608 61.300 -0.021 0.000 1.038 49 I CB 2.070 40.024 38.000 -0.077 0.000 1.238 49 I HN 0.771 nan 8.210 nan 0.000 0.420 50 G N 5.867 114.713 108.800 0.076 0.000 2.403 50 G HA2 0.489 4.449 3.960 0.000 0.000 0.259 50 G HA3 0.489 4.449 3.960 0.000 0.000 0.259 50 G C -0.246 174.797 174.900 0.238 0.000 1.244 50 G CA -0.323 44.865 45.100 0.147 0.000 0.849 50 G HN 0.618 nan 8.290 nan 0.000 0.532 51 V N 0.737 120.809 119.914 0.262 0.000 3.234 51 V HA 0.473 4.593 4.120 0.000 0.000 0.317 51 V C 1.496 177.796 176.094 0.343 0.000 1.081 51 V CA -0.374 62.139 62.300 0.356 0.000 1.037 51 V CB 1.425 33.436 31.823 0.313 0.000 1.148 51 V HN 0.855 nan 8.190 nan 0.000 0.453 52 E N 1.063 121.483 120.200 0.366 0.000 2.108 52 E HA -0.279 4.071 4.350 0.000 0.000 0.203 52 E C 2.090 178.696 176.600 0.010 0.000 1.022 52 E CA 2.515 58.944 56.400 0.048 0.000 0.823 52 E CB -0.184 29.566 29.700 0.084 0.000 0.744 52 E HN 1.033 nan 8.360 nan 0.000 0.456 53 S N -1.735 114.000 115.700 0.058 0.000 2.447 53 S HA -0.011 4.459 4.470 0.000 0.000 0.233 53 S C 1.637 176.247 174.600 0.017 0.000 1.006 53 S CA 1.131 59.340 58.200 0.015 0.000 0.957 53 S CB 0.324 63.516 63.200 -0.013 0.000 0.773 53 S HN 0.576 nan 8.310 nan 0.000 0.507 54 G N 0.326 109.161 108.800 0.058 0.000 2.255 54 G HA2 -0.143 3.817 3.960 0.000 0.000 0.196 54 G HA3 -0.143 3.817 3.960 0.000 0.000 0.196 54 G C -0.282 174.664 174.900 0.077 0.000 0.998 54 G CA 0.005 45.145 45.100 0.066 0.000 0.656 54 G HN 0.512 nan 8.290 nan 0.000 0.490 55 D N 0.837 121.279 120.400 0.070 0.000 2.384 55 D HA 0.662 5.302 4.640 0.000 0.000 0.244 55 D C 0.678 177.092 176.300 0.189 0.000 1.251 55 D CA 1.010 55.068 54.000 0.097 0.000 0.961 55 D CB 1.205 42.008 40.800 0.005 0.000 1.116 55 D HN 0.848 nan 8.370 nan 0.000 0.484 56 A N 0.167 123.123 122.820 0.226 0.000 2.401 56 A HA 0.681 5.001 4.320 0.000 0.000 0.310 56 A C -0.366 177.288 177.584 0.118 0.000 1.075 56 A CA -0.764 51.369 52.037 0.160 0.000 0.746 56 A CB 0.862 19.911 19.000 0.081 0.000 1.277 56 A HN 0.511 nan 8.150 nan 0.000 0.425 57 I N -0.581 119.987 120.570 -0.004 0.000 2.607 57 I HA 0.875 5.045 4.170 0.000 0.000 0.305 57 I C -0.883 175.089 176.117 -0.242 0.000 0.995 57 I CA -1.073 60.090 61.300 -0.228 0.000 1.148 57 I CB 1.830 39.643 38.000 -0.311 0.000 1.323 57 I HN 0.258 nan 8.210 nan 0.000 0.461 58 V N 3.730 123.386 119.914 -0.430 0.000 2.769 58 V HA 0.565 4.685 4.120 0.000 0.000 0.312 58 V C -0.726 175.016 176.094 -0.587 0.000 1.061 58 V CA -0.397 61.699 62.300 -0.340 0.000 0.931 58 V CB 1.763 33.436 31.823 -0.250 0.000 1.010 58 V HN 0.595 nan 8.190 nan 0.000 0.433 59 F N 1.264 121.122 119.950 -0.153 0.000 2.593 59 F HA 0.642 5.169 4.527 0.000 0.000 0.320 59 F C 0.085 175.826 175.800 -0.098 0.000 1.060 59 F CA -0.973 56.954 58.000 -0.121 0.000 0.940 59 F CB 1.609 40.541 39.000 -0.114 0.000 1.268 59 F HN 0.693 nan 8.300 nan 0.000 0.475 60 D N -0.619 119.850 120.400 0.116 0.000 2.478 60 D HA 0.240 4.880 4.640 0.000 0.000 0.263 60 D C 0.649 177.002 176.300 0.088 0.000 1.153 60 D CA -0.792 53.242 54.000 0.056 0.000 1.038 60 D CB 0.543 41.355 40.800 0.019 0.000 1.120 60 D HN 0.610 nan 8.370 nan 0.000 0.564 61 K N -0.601 119.833 120.400 0.056 0.000 2.360 61 K HA -0.157 4.163 4.320 0.000 0.000 0.201 61 K C 0.212 176.831 176.600 0.032 0.000 1.046 61 K CA 1.215 57.531 56.287 0.047 0.000 0.940 61 K CB -0.640 31.867 32.500 0.012 0.000 0.748 61 K HN 0.379 nan 8.250 nan 0.000 0.465 62 N N 0.534 119.256 118.700 0.036 0.000 2.279 62 N HA 0.224 4.964 4.740 0.000 0.000 0.226 62 N C -0.514 175.021 175.510 0.042 0.000 1.126 62 N CA 0.236 53.301 53.050 0.025 0.000 0.846 62 N CB 0.891 39.389 38.487 0.018 0.000 1.050 62 N HN 0.341 nan 8.380 nan 0.000 0.502 63 A N 0.723 123.583 122.820 0.068 0.000 2.826 63 A HA -0.277 4.043 4.320 0.000 0.000 0.274 63 A C 0.314 178.034 177.584 0.227 0.000 1.443 63 A CA 0.894 52.981 52.037 0.084 0.000 0.833 63 A CB -1.899 17.084 19.000 -0.027 0.000 1.023 63 A HN 0.577 nan 8.150 nan 0.000 0.600 64 Q N -0.632 119.284 119.800 0.194 0.000 2.271 64 Q HA 0.516 4.856 4.340 0.000 0.000 0.258 64 Q C 0.287 176.323 176.000 0.060 0.000 0.936 64 Q CA -0.857 55.021 55.803 0.125 0.000 0.909 64 Q CB 0.803 29.567 28.738 0.045 0.000 1.253 64 Q HN 0.570 nan 8.270 nan 0.000 0.440 65 R N 3.815 124.258 120.500 -0.095 0.000 2.491 65 R HA 0.213 4.553 4.340 0.000 0.000 0.283 65 R C -0.682 175.441 176.300 -0.295 0.000 1.072 65 R CA 0.011 55.839 56.100 -0.452 0.000 1.048 65 R CB 0.417 30.408 30.300 -0.514 0.000 0.983 65 R HN 0.601 nan 8.270 nan 0.000 0.450 66 I N 5.394 125.761 120.570 -0.339 0.000 2.315 66 I HA 0.038 4.208 4.170 0.000 0.000 0.291 66 I C 0.956 176.950 176.117 -0.205 0.000 1.006 66 I CA -0.249 60.927 61.300 -0.206 0.000 1.265 66 I CB 1.817 39.706 38.000 -0.185 0.000 1.387 66 I HN 0.558 nan 8.210 nan 0.000 0.475 67 V N 6.561 126.395 119.914 -0.134 0.000 2.825 67 V HA 0.372 4.492 4.120 0.000 0.000 0.246 67 V C 0.725 176.791 176.094 -0.047 0.000 1.068 67 V CA 0.904 63.133 62.300 -0.119 0.000 1.088 67 V CB 0.549 32.315 31.823 -0.095 0.000 0.733 67 V HN 0.764 nan 8.190 nan 0.000 0.468 68 A N -0.540 122.280 122.820 0.000 0.000 2.427 68 A HA 0.724 5.044 4.320 0.000 0.000 0.298 68 A C -1.755 175.908 177.584 0.133 0.000 1.036 68 A CA -0.419 51.646 52.037 0.047 0.000 0.701 68 A CB 1.298 20.312 19.000 0.023 0.000 1.250 68 A HN 0.548 nan 8.150 nan 0.000 0.412 69 Y N 1.922 122.204 120.300 -0.029 0.000 2.287 69 Y HA 0.382 4.932 4.550 0.000 0.000 0.321 69 Y C -0.452 175.440 175.900 -0.013 0.000 1.173 69 Y CA -0.434 57.652 58.100 -0.024 0.000 1.124 69 Y CB 1.311 39.752 38.460 -0.031 0.000 1.201 69 Y HN 0.704 nan 8.280 nan 0.000 0.421 70 K N 4.138 124.357 120.400 -0.302 0.000 2.382 70 K HA 0.011 4.331 4.320 0.000 0.000 0.275 70 K C -0.012 176.448 176.600 -0.234 0.000 1.009 70 K CA -0.124 56.031 56.287 -0.220 0.000 0.970 70 K CB 0.606 32.981 32.500 -0.208 0.000 0.934 70 K HN 0.749 nan 8.250 nan 0.000 0.479 71 E N 2.906 123.069 120.200 -0.062 0.000 2.829 71 E HA -0.189 4.161 4.350 0.000 0.000 0.264 71 E C -0.808 175.776 176.600 -0.026 0.000 0.922 71 E CA 0.904 57.305 56.400 0.003 0.000 0.960 71 E CB 0.458 30.165 29.700 0.012 0.000 0.918 71 E HN 0.362 nan 8.360 nan 0.000 0.497 72 K N 2.749 123.184 120.400 0.060 0.000 2.535 72 K HA 0.308 4.628 4.320 0.000 0.000 0.251 72 K C -1.638 175.018 176.600 0.094 0.000 0.942 72 K CA -0.642 55.681 56.287 0.061 0.000 0.798 72 K CB 1.724 34.277 32.500 0.088 0.000 1.267 72 K HN 0.446 nan 8.250 nan 0.000 0.434 73 S N 1.341 117.078 115.700 0.062 0.000 2.621 73 S HA 0.702 5.172 4.470 0.000 0.000 0.302 73 S C -1.216 173.418 174.600 0.057 0.000 1.093 73 S CA -0.736 57.500 58.200 0.061 0.000 1.017 73 S CB 1.929 65.156 63.200 0.044 0.000 1.077 73 S HN 0.352 nan 8.310 nan 0.000 0.517 74 V N 1.769 121.717 119.914 0.057 0.000 2.711 74 V HA 0.441 4.561 4.120 0.000 0.000 0.304 74 V C -0.612 175.507 176.094 0.041 0.000 1.097 74 V CA -0.803 61.527 62.300 0.049 0.000 0.906 74 V CB 2.001 33.859 31.823 0.059 0.000 1.015 74 V HN 0.791 nan 8.190 nan 0.000 0.427 75 K N 2.949 123.367 120.400 0.030 0.000 2.213 75 K HA 0.828 5.148 4.320 0.000 0.000 0.270 75 K C 0.015 176.625 176.600 0.017 0.000 1.002 75 K CA -0.186 56.114 56.287 0.022 0.000 0.868 75 K CB 1.655 34.164 32.500 0.015 0.000 1.093 75 K HN 0.914 nan 8.250 nan 0.000 0.454 76 A N 2.673 125.500 122.820 0.012 0.000 2.239 76 A HA 0.187 4.507 4.320 0.000 0.000 0.303 76 A C 0.833 178.414 177.584 -0.006 0.000 1.114 76 A CA -0.274 51.766 52.037 0.005 0.000 0.871 76 A CB 0.358 19.359 19.000 0.000 0.000 1.201 76 A HN 0.975 nan 8.150 nan 0.000 0.506 77 E N -0.677 119.517 120.200 -0.011 0.000 2.204 77 E HA -0.210 4.140 4.350 0.000 0.000 0.194 77 E C 0.615 177.196 176.600 -0.032 0.000 0.989 77 E CA 1.313 57.703 56.400 -0.016 0.000 0.824 77 E CB -0.178 29.515 29.700 -0.012 0.000 0.756 77 E HN 0.600 nan 8.360 nan 0.000 0.477 78 D N 0.460 120.829 120.400 -0.051 0.000 2.309 78 D HA -0.108 4.532 4.640 0.000 0.000 0.212 78 D C 1.522 177.796 176.300 -0.043 0.000 0.968 78 D CA 1.633 55.591 54.000 -0.070 0.000 0.882 78 D CB -0.152 40.591 40.800 -0.096 0.000 0.918 78 D HN 0.448 nan 8.370 nan 0.000 0.503 79 G N -0.519 108.266 108.800 -0.026 0.000 2.253 79 G HA2 -0.294 3.666 3.960 0.000 0.000 0.251 79 G HA3 -0.294 3.666 3.960 0.000 0.000 0.251 79 G C 0.470 175.364 174.900 -0.010 0.000 0.998 79 G CA 0.745 45.836 45.100 -0.015 0.000 0.621 79 G HN 0.709 nan 8.290 nan 0.000 0.524 80 S N -0.193 115.498 115.700 -0.015 0.000 2.593 80 S HA 0.675 5.145 4.470 0.000 0.000 0.269 80 S C 0.283 174.888 174.600 0.008 0.000 1.334 80 S CA 0.128 58.325 58.200 -0.006 0.000 1.015 80 S CB 2.108 65.299 63.200 -0.015 0.000 0.912 80 S HN 1.930 nan 8.310 nan 0.000 0.541 81 V N -0.648 119.277 119.914 0.019 0.000 2.735 81 V HA 0.889 5.009 4.120 0.000 0.000 0.310 81 V C -0.257 175.867 176.094 0.051 0.000 1.061 81 V CA -0.595 61.725 62.300 0.033 0.000 0.913 81 V CB 1.419 33.261 31.823 0.031 0.000 1.005 81 V HN 1.201 nan 8.190 nan 0.000 0.428 82 S N 3.207 118.949 115.700 0.069 0.000 2.537 82 S HA 0.923 5.393 4.470 0.000 0.000 0.301 82 S C -0.642 174.015 174.600 0.095 0.000 1.092 82 S CA -0.697 57.565 58.200 0.103 0.000 1.048 82 S CB 1.645 64.930 63.200 0.142 0.000 1.053 82 S HN 1.295 nan 8.310 nan 0.000 0.501 83 V N 1.929 121.903 119.914 0.101 0.000 2.789 83 V HA 0.680 4.800 4.120 0.000 0.000 0.311 83 V C -0.795 175.352 176.094 0.087 0.000 1.073 83 V CA -0.708 61.645 62.300 0.090 0.000 0.921 83 V CB 1.861 33.729 31.823 0.075 0.000 1.009 83 V HN 0.876 nan 8.190 nan 0.000 0.426 84 V N 3.623 123.603 119.914 0.110 0.000 2.638 84 V HA 0.656 4.776 4.120 0.000 0.000 0.306 84 V C -0.641 175.572 176.094 0.199 0.000 1.052 84 V CA -0.432 61.925 62.300 0.095 0.000 0.885 84 V CB 1.772 33.607 31.823 0.021 0.000 0.999 84 V HN 0.961 nan 8.190 nan 0.000 0.424 85 Q N 3.041 122.930 119.800 0.149 0.000 2.280 85 Q HA 0.629 4.969 4.340 0.000 0.000 0.259 85 Q C -2.311 173.766 176.000 0.129 0.000 0.964 85 Q CA -0.345 55.572 55.803 0.189 0.000 0.844 85 Q CB 2.596 31.401 28.738 0.111 0.000 1.334 85 Q HN 0.584 nan 8.270 nan 0.000 0.423 86 V N 3.251 123.261 119.914 0.160 0.000 2.495 86 V HA 0.562 4.682 4.120 0.000 0.000 0.298 86 V C -0.627 175.516 176.094 0.081 0.000 1.031 86 V CA -0.546 61.803 62.300 0.081 0.000 0.871 86 V CB 1.716 33.553 31.823 0.023 0.000 0.988 86 V HN 0.784 nan 8.190 nan 0.000 0.432 87 E N 3.851 124.095 120.200 0.074 0.000 2.278 87 E HA 0.383 4.733 4.350 0.000 0.000 0.272 87 E C -0.031 176.626 176.600 0.096 0.000 0.890 87 E CA -0.573 55.870 56.400 0.071 0.000 0.770 87 E CB 1.084 30.824 29.700 0.068 0.000 1.212 87 E HN 0.739 nan 8.360 nan 0.000 0.415 88 N N 3.330 122.071 118.700 0.068 0.000 2.725 88 N HA -0.242 4.498 4.740 0.000 0.000 0.249 88 N C 0.486 176.051 175.510 0.091 0.000 1.103 88 N CA 2.085 55.189 53.050 0.090 0.000 0.707 88 N CB -1.129 37.436 38.487 0.129 0.000 1.043 88 N HN 0.948 nan 8.380 nan 0.000 0.553 89 G N -2.914 105.854 108.800 -0.053 0.000 2.176 89 G HA2 -0.278 3.682 3.960 0.000 0.000 0.253 89 G HA3 -0.278 3.682 3.960 0.000 0.000 0.253 89 G C 0.010 174.544 174.900 -0.610 0.000 0.979 89 G CA 0.414 45.324 45.100 -0.317 0.000 0.641 89 G HN 0.436 nan 8.290 nan 0.000 0.530 90 F N -0.288 119.635 119.950 -0.045 0.000 2.576 90 F HA 0.682 5.209 4.527 0.000 0.000 0.313 90 F C 0.545 176.325 175.800 -0.033 0.000 1.078 90 F CA -1.084 56.890 58.000 -0.042 0.000 0.921 90 F CB 1.731 40.719 39.000 -0.020 0.000 1.232 90 F HN 0.081 nan 8.300 nan 0.000 0.459 91 M N 2.843 122.526 119.600 0.139 0.000 2.269 91 M HA 0.083 4.563 4.480 0.000 0.000 0.350 91 M C 0.264 176.619 176.300 0.093 0.000 1.429 91 M CA 0.328 55.670 55.300 0.071 0.000 1.063 91 M CB 0.764 33.384 32.600 0.032 0.000 1.841 91 M HN 0.699 nan 8.290 nan 0.000 0.455 92 K N 2.560 123.004 120.400 0.074 0.000 2.365 92 K HA 0.251 4.571 4.320 0.000 0.000 0.195 92 K C -0.431 176.202 176.600 0.056 0.000 1.079 92 K CA 0.892 57.219 56.287 0.066 0.000 0.979 92 K CB 0.769 33.307 32.500 0.065 0.000 0.929 92 K HN 0.738 nan 8.250 nan 0.000 0.523 93 Q N -1.137 118.696 119.800 0.056 0.000 2.309 93 Q HA 0.564 4.905 4.340 0.000 0.000 0.273 93 Q C -0.753 175.273 176.000 0.044 0.000 1.040 93 Q CA -0.577 55.260 55.803 0.056 0.000 0.834 93 Q CB 2.498 31.273 28.738 0.062 0.000 1.345 93 Q HN 0.247 nan 8.270 nan 0.000 0.414 94 G N 1.280 110.112 108.800 0.053 0.000 2.315 94 G HA2 0.022 3.982 3.960 0.000 0.000 0.296 94 G HA3 0.022 3.982 3.960 0.000 0.000 0.296 94 G C -1.689 173.255 174.900 0.072 0.000 1.289 94 G CA -0.646 44.469 45.100 0.025 0.000 0.996 94 G HN 0.813 nan 8.290 nan 0.000 0.487 95 H N -0.665 118.425 119.070 0.034 0.000 2.949 95 H HA 0.732 5.288 4.556 0.000 0.000 0.356 95 H C -0.341 175.001 175.328 0.023 0.000 1.212 95 H CA -0.922 55.147 56.048 0.035 0.000 1.136 95 H CB 1.165 30.952 29.762 0.042 0.000 1.869 95 H HN 0.693 nan 8.280 nan 0.000 0.556 96 R N 0.111 120.705 120.500 0.155 0.000 2.582 96 R HA 0.453 4.793 4.340 0.000 0.000 0.271 96 R C 0.339 176.718 176.300 0.132 0.000 1.078 96 R CA 0.628 56.767 56.100 0.066 0.000 1.127 96 R CB 0.778 31.119 30.300 0.068 0.000 1.038 96 R HN 1.007 nan 8.270 nan 0.000 0.500 97 G N 1.352 110.131 108.800 -0.035 0.000 2.447 97 G HA2 -0.202 3.758 3.960 0.000 0.000 0.220 97 G HA3 -0.202 3.758 3.960 0.000 0.000 0.220 97 G C -1.463 173.341 174.900 -0.159 0.000 1.261 97 G CA -0.902 44.150 45.100 -0.079 0.000 1.000 97 G HN 0.577 nan 8.290 nan 0.000 0.515 98 W N 0.436 121.800 121.300 0.107 0.000 2.303 98 W HA 0.535 5.195 4.660 0.000 0.000 0.318 98 W C 1.542 178.112 176.519 0.084 0.000 1.362 98 W CA -0.439 56.951 57.345 0.075 0.000 1.234 98 W CB 0.507 30.020 29.460 0.088 0.000 1.248 98 W HN 0.401 nan 8.180 nan 0.000 0.546 99 L N 3.889 125.244 121.223 0.220 0.000 2.607 99 L HA 0.202 4.542 4.340 0.000 0.000 0.228 99 L C 0.086 177.041 176.870 0.142 0.000 1.123 99 L CA 0.042 54.929 54.840 0.079 0.000 0.890 99 L CB -0.471 41.550 42.059 -0.062 0.000 1.103 99 L HN 0.158 nan 8.230 nan 0.000 0.468 100 V N -0.851 119.187 119.914 0.207 0.000 2.876 100 V HA 0.219 4.339 4.120 0.000 0.000 0.312 100 V C -0.924 175.240 176.094 0.117 0.000 1.085 100 V CA -0.864 61.513 62.300 0.128 0.000 0.945 100 V CB 2.836 34.708 31.823 0.081 0.000 1.017 100 V HN -0.060 nan 8.190 nan 0.000 0.428 101 D N 2.825 123.267 120.400 0.071 0.000 2.339 101 D HA 0.282 4.922 4.640 0.000 0.000 0.256 101 D C 0.593 176.882 176.300 -0.018 0.000 1.214 101 D CA 0.323 54.355 54.000 0.054 0.000 0.877 101 D CB 0.930 41.763 40.800 0.056 0.000 1.111 101 D HN 0.423 nan 8.370 nan 0.000 0.478 102 L N 2.501 123.697 121.223 -0.046 0.000 2.575 102 L HA 0.088 4.428 4.340 0.000 0.000 0.228 102 L C 2.084 178.922 176.870 -0.053 0.000 1.075 102 L CA 0.481 55.247 54.840 -0.124 0.000 0.867 102 L CB 0.036 41.928 42.059 -0.278 0.000 1.097 102 L HN 0.482 nan 8.230 nan 0.000 0.485 103 T N -3.498 111.075 114.554 0.032 0.000 3.037 103 T HA 0.375 4.725 4.350 0.000 0.000 0.251 103 T C 1.305 176.016 174.700 0.018 0.000 1.079 103 T CA 0.451 62.590 62.100 0.065 0.000 1.067 103 T CB 0.487 69.496 68.868 0.235 0.000 0.948 103 T HN 0.371 nan 8.240 nan 0.000 0.496 104 G N 3.066 111.891 108.800 0.041 0.000 2.550 104 G HA2 -0.351 3.609 3.960 0.000 0.000 0.277 104 G HA3 -0.351 3.609 3.960 0.000 0.000 0.277 104 G C 0.490 175.452 174.900 0.103 0.000 1.190 104 G CA 0.381 45.510 45.100 0.048 0.000 0.971 104 G HN 0.814 nan 8.290 nan 0.000 0.559 105 E N -0.077 120.170 120.200 0.079 0.000 2.463 105 E HA 0.365 4.715 4.350 0.000 0.000 0.193 105 E C 1.144 177.721 176.600 -0.038 0.000 1.041 105 E CA -0.309 56.123 56.400 0.053 0.000 0.879 105 E CB 0.273 30.029 29.700 0.092 0.000 0.997 105 E HN 0.417 nan 8.360 nan 0.000 0.478 106 L N 3.228 124.466 121.223 0.026 0.000 2.389 106 L HA 0.217 4.557 4.340 0.000 0.000 0.265 106 L C -0.290 176.683 176.870 0.171 0.000 1.167 106 L CA -0.622 54.266 54.840 0.080 0.000 1.045 106 L CB 0.560 42.663 42.059 0.074 0.000 1.351 106 L HN 0.121 nan 8.230 nan 0.000 0.419 107 V N -0.159 119.804 119.914 0.082 0.000 2.994 107 V HA 0.877 4.997 4.120 0.000 0.000 0.318 107 V C 0.836 176.974 176.094 0.074 0.000 1.085 107 V CA 0.054 62.419 62.300 0.107 0.000 0.998 107 V CB 1.426 33.296 31.823 0.078 0.000 1.063 107 V HN 0.737 nan 8.190 nan 0.000 0.447 108 G N 0.284 109.123 108.800 0.064 0.000 2.160 108 G HA2 -0.186 3.774 3.960 0.000 0.000 0.244 108 G HA3 -0.186 3.774 3.960 0.000 0.000 0.244 108 G C 0.109 174.998 174.900 -0.019 0.000 1.022 108 G CA 0.133 45.247 45.100 0.024 0.000 0.741 108 G HN 1.138 nan 8.290 nan 0.000 0.508 109 C N -0.228 119.040 119.300 -0.053 0.000 2.345 109 C HA 0.837 5.298 4.460 0.000 0.000 0.370 109 C C 0.967 175.818 174.990 -0.231 0.000 1.209 109 C CA -0.198 58.734 59.018 -0.144 0.000 2.133 109 C CB 1.933 29.540 27.740 -0.222 0.000 2.293 109 C HN 0.503 nan 8.230 nan 0.000 0.544 110 S N 1.681 117.245 115.700 -0.227 0.000 2.060 110 S HA 0.273 4.743 4.470 0.000 0.000 0.156 110 S C -2.753 171.750 174.600 -0.162 0.000 1.690 110 S CA -0.412 57.669 58.200 -0.198 0.000 1.238 110 S CB 0.129 63.220 63.200 -0.182 0.000 1.150 110 S HN 0.578 nan 8.310 nan 0.000 0.437 111 P HA -0.052 nan 4.420 nan 0.000 0.260 111 P C 0.173 177.399 177.300 -0.123 0.000 1.172 111 P CA 0.081 62.941 63.100 -0.400 0.000 0.760 111 P CB 0.370 31.476 31.700 -0.990 0.000 0.773 112 V N 5.769 125.642 119.914 -0.068 0.000 2.557 112 V HA -0.059 4.061 4.120 0.000 0.000 0.301 112 V C 1.217 177.298 176.094 -0.021 0.000 1.026 112 V CA 0.705 62.943 62.300 -0.105 0.000 1.137 112 V CB 0.731 32.380 31.823 -0.290 0.000 0.917 112 V HN 0.421 nan 8.190 nan 0.000 0.484 113 V N 6.332 126.253 119.914 0.012 0.000 3.125 113 V HA 0.647 4.767 4.120 0.000 0.000 0.249 113 V C 0.746 176.848 176.094 0.013 0.000 1.113 113 V CA 1.237 63.547 62.300 0.017 0.000 1.106 113 V CB 0.232 32.054 31.823 -0.001 0.000 0.768 113 V HN 1.345 nan 8.190 nan 0.000 0.468 114 A N -0.466 122.380 122.820 0.043 0.000 2.515 114 A HA 0.669 4.989 4.320 0.000 0.000 0.292 114 A C -1.181 176.482 177.584 0.132 0.000 1.065 114 A CA -0.353 51.718 52.037 0.057 0.000 0.641 114 A CB 1.067 20.075 19.000 0.013 0.000 1.306 114 A HN 0.231 nan 8.150 nan 0.000 0.441 115 E N -0.310 119.977 120.200 0.145 0.000 2.292 115 E HA 0.704 5.054 4.350 0.000 0.000 0.272 115 E C -2.100 174.675 176.600 0.292 0.000 0.881 115 E CA -0.441 56.078 56.400 0.197 0.000 0.754 115 E CB 1.719 31.460 29.700 0.069 0.000 1.201 115 E HN 1.002 nan 8.360 nan 0.000 0.425 116 F N 2.370 122.420 119.950 0.166 0.000 2.650 116 F HA 0.455 4.982 4.527 0.000 0.000 0.310 116 F C 0.437 176.326 175.800 0.149 0.000 1.112 116 F CA 0.322 58.387 58.000 0.108 0.000 0.986 116 F CB 1.937 40.951 39.000 0.023 0.000 1.285 116 F HN 0.616 nan 8.300 nan 0.000 0.440 117 G N 2.689 111.023 108.800 -0.777 0.000 2.296 117 G HA2 0.120 4.080 3.960 0.000 0.000 0.282 117 G HA3 0.120 4.080 3.960 0.000 0.000 0.282 117 G C 1.176 175.895 174.900 -0.302 0.000 1.014 117 G CA 1.175 45.940 45.100 -0.559 0.000 0.812 117 G HN 2.426 nan 8.290 nan 0.000 0.508 118 G N -2.024 106.616 108.800 -0.265 0.000 2.157 118 G HA2 -0.215 3.745 3.960 0.000 0.000 0.248 118 G HA3 -0.215 3.745 3.960 0.000 0.000 0.248 118 G C 0.046 174.641 174.900 -0.509 0.000 0.979 118 G CA 0.718 45.606 45.100 -0.353 0.000 0.650 118 G HN 1.335 nan 8.290 nan 0.000 0.529 119 H N -0.293 118.710 119.070 -0.111 0.000 2.637 119 H HA 0.506 5.062 4.556 0.000 0.000 0.363 119 H C 0.271 175.519 175.328 -0.133 0.000 1.131 119 H CA -0.663 55.241 56.048 -0.241 0.000 1.183 119 H CB 1.295 30.687 29.762 -0.617 0.000 1.637 119 H HN 0.216 nan 8.280 nan 0.000 0.531 120 R N 1.858 122.304 120.500 -0.089 0.000 2.349 120 R HA 0.317 4.657 4.340 0.000 0.000 0.299 120 R C -0.867 175.345 176.300 -0.147 0.000 1.027 120 R CA -0.435 55.583 56.100 -0.136 0.000 0.958 120 R CB 0.900 30.924 30.300 -0.460 0.000 1.047 120 R HN 0.466 nan 8.270 nan 0.000 0.468 121 Y N 0.224 120.560 120.300 0.060 0.000 2.429 121 Y HA 0.460 5.010 4.550 0.000 0.000 0.342 121 Y C 0.354 176.341 175.900 0.145 0.000 1.004 121 Y CA -0.749 57.438 58.100 0.143 0.000 1.075 121 Y CB 2.049 40.558 38.460 0.081 0.000 1.214 121 Y HN 0.623 nan 8.280 nan 0.000 0.455 122 A N 1.599 124.611 122.820 0.320 0.000 2.279 122 A HA 0.628 4.948 4.320 0.000 0.000 0.303 122 A C 0.106 177.743 177.584 0.089 0.000 1.108 122 A CA -0.423 51.743 52.037 0.215 0.000 0.830 122 A CB 0.225 19.295 19.000 0.117 0.000 1.106 122 A HN 0.778 nan 8.150 nan 0.000 0.493 123 S N 0.308 116.015 115.700 0.011 0.000 2.652 123 S HA 0.818 5.288 4.470 0.000 0.000 0.267 123 S C 0.735 175.315 174.600 -0.034 0.000 1.201 123 S CA 0.188 58.373 58.200 -0.024 0.000 0.996 123 S CB 0.604 63.763 63.200 -0.068 0.000 1.054 123 S HN 2.703 nan 8.310 nan 0.000 0.561 124 G N -0.018 108.770 108.800 -0.021 0.000 2.472 124 G HA2 -0.064 3.896 3.960 0.000 0.000 0.205 124 G HA3 -0.064 3.896 3.960 0.000 0.000 0.205 124 G C -0.690 174.207 174.900 -0.006 0.000 1.270 124 G CA -0.196 44.896 45.100 -0.012 0.000 0.974 124 G HN 1.132 nan 8.290 nan 0.000 0.542 125 M N 0.338 119.933 119.600 -0.008 0.000 2.300 125 M HA 0.680 5.160 4.480 0.000 0.000 0.348 125 M C -0.656 175.638 176.300 -0.011 0.000 1.151 125 M CA -0.821 54.474 55.300 -0.009 0.000 1.046 125 M CB 1.699 34.296 32.600 -0.005 0.000 1.647 125 M HN 0.605 nan 8.290 nan 0.000 0.451 126 V N 6.748 126.653 119.914 -0.015 0.000 2.378 126 V HA 0.447 4.567 4.120 0.000 0.000 0.288 126 V C -0.249 175.835 176.094 -0.015 0.000 1.016 126 V CA -0.592 61.700 62.300 -0.015 0.000 0.840 126 V CB 1.386 33.195 31.823 -0.023 0.000 0.994 126 V HN 0.793 nan 8.190 nan 0.000 0.431 127 I N 4.914 125.483 120.570 -0.002 0.000 2.331 127 I HA 0.381 4.551 4.170 0.000 0.000 0.292 127 I C -0.415 175.712 176.117 0.016 0.000 0.998 127 I CA -0.620 60.687 61.300 0.012 0.000 1.267 127 I CB 1.929 39.945 38.000 0.026 0.000 1.386 127 I HN 0.290 nan 8.210 nan 0.000 0.476 128 V N 6.172 126.093 119.914 0.011 0.000 2.328 128 V HA 0.428 4.548 4.120 0.000 0.000 0.278 128 V C 0.144 176.303 176.094 0.108 0.000 1.021 128 V CA -0.023 62.293 62.300 0.027 0.000 0.838 128 V CB 1.179 32.949 31.823 -0.088 0.000 0.999 128 V HN 0.885 nan 8.190 nan 0.000 0.447 129 T N 2.884 117.545 114.554 0.177 0.000 2.587 129 T HA 0.883 5.233 4.350 0.000 0.000 0.282 129 T C -0.286 174.521 174.700 0.177 0.000 1.018 129 T CA 0.286 62.483 62.100 0.161 0.000 1.120 129 T CB 1.622 70.545 68.868 0.092 0.000 1.538 129 T HN 1.628 nan 8.240 nan 0.000 0.480 130 G N 1.046 109.899 108.800 0.087 0.000 2.406 130 G HA2 0.226 4.186 3.960 0.000 0.000 0.680 130 G HA3 0.226 4.186 3.960 0.000 0.000 0.680 130 G C -1.523 173.380 174.900 0.004 0.000 1.338 130 G CA -0.437 44.677 45.100 0.023 0.000 0.941 130 G HN 0.640 nan 8.290 nan 0.000 0.633 131 K N 0.427 120.811 120.400 -0.027 0.000 2.358 131 K HA 0.730 5.050 4.320 0.000 0.000 0.260 131 K C 0.476 177.045 176.600 -0.052 0.000 0.956 131 K CA 0.184 56.457 56.287 -0.024 0.000 0.834 131 K CB 1.274 33.765 32.500 -0.016 0.000 1.102 131 K HN 1.913 nan 8.250 nan 0.000 0.431 132 G N 1.990 110.762 108.800 -0.046 0.000 2.336 132 G HA2 -0.065 3.895 3.960 0.000 0.000 0.286 132 G HA3 -0.065 3.895 3.960 0.000 0.000 0.286 132 G C -0.422 174.454 174.900 -0.039 0.000 1.269 132 G CA -0.644 44.419 45.100 -0.062 0.000 0.873 132 G HN 0.500 nan 8.290 nan 0.000 0.494 133 N N 0.158 118.831 118.700 -0.045 0.000 2.290 133 N HA 0.039 4.779 4.740 0.000 0.000 0.179 133 N C 1.147 176.676 175.510 0.031 0.000 1.016 133 N CA 0.817 53.864 53.050 -0.006 0.000 0.871 133 N CB -0.131 38.354 38.487 -0.004 0.000 0.987 133 N HN 0.372 nan 8.380 nan 0.000 0.431 134 S N 0.688 116.377 115.700 -0.018 0.000 2.546 134 S HA 0.202 4.672 4.470 0.000 0.000 0.290 134 S C 0.812 175.560 174.600 0.247 0.000 1.262 134 S CA -0.416 57.832 58.200 0.080 0.000 1.083 134 S CB 0.466 63.515 63.200 -0.253 0.000 0.859 134 S HN 0.293 nan 8.310 nan 0.000 0.495 135 G N 2.635 111.647 108.800 0.353 0.000 2.380 135 G HA2 0.292 4.252 3.960 0.000 0.000 0.262 135 G HA3 0.292 4.252 3.960 0.000 0.000 0.262 135 G C 0.494 175.612 174.900 0.363 0.000 1.243 135 G CA -0.630 44.657 45.100 0.311 0.000 0.865 135 G HN 0.589 nan 8.290 nan 0.000 0.513 136 K N 1.156 121.719 120.400 0.272 0.000 2.103 136 K HA -0.002 4.318 4.320 0.000 0.000 0.204 136 K C 2.744 179.376 176.600 0.053 0.000 1.052 136 K CA 1.312 57.695 56.287 0.161 0.000 0.945 136 K CB -0.311 32.276 32.500 0.144 0.000 0.722 136 K HN 0.470 nan 8.250 nan 0.000 0.443 137 T N 1.489 116.109 114.554 0.110 0.000 2.684 137 T HA -0.087 4.263 4.350 0.000 0.000 0.267 137 T C -1.041 173.763 174.700 0.175 0.000 1.036 137 T CA 1.458 63.643 62.100 0.143 0.000 1.148 137 T CB -0.859 68.116 68.868 0.179 0.000 0.863 137 T HN 0.127 nan 8.240 nan 0.000 0.436 138 P HA 0.006 nan 4.420 nan 0.000 0.218 138 P C 1.675 178.967 177.300 -0.012 0.000 1.149 138 P CA 0.450 63.641 63.100 0.153 0.000 0.817 138 P CB -0.121 31.750 31.700 0.285 0.000 0.785 139 L N 0.456 121.595 121.223 -0.139 0.000 2.027 139 L HA -0.094 4.246 4.340 0.000 0.000 0.206 139 L C 2.109 178.753 176.870 -0.376 0.000 1.074 139 L CA 2.124 56.721 54.840 -0.405 0.000 0.745 139 L CB -1.217 40.331 42.059 -0.852 0.000 0.898 139 L HN -0.058 nan 8.230 nan 0.000 0.433 140 V N -2.741 116.993 119.914 -0.301 0.000 2.407 140 V HA -0.260 3.860 4.120 0.000 0.000 0.248 140 V C 2.534 178.370 176.094 -0.431 0.000 1.055 140 V CA 1.531 63.623 62.300 -0.346 0.000 1.049 140 V CB -1.257 30.389 31.823 -0.295 0.000 0.662 140 V HN 0.451 nan 8.190 nan 0.000 0.455 141 H N 0.912 119.839 119.070 -0.238 0.000 2.389 141 H HA 0.135 4.691 4.556 0.000 0.000 0.299 141 H C 2.500 177.596 175.328 -0.388 0.000 1.081 141 H CA 1.842 57.724 56.048 -0.277 0.000 1.345 141 H CB -0.131 29.605 29.762 -0.042 0.000 1.393 141 H HN 0.586 nan 8.280 nan 0.000 0.520 142 A N 0.864 123.561 122.820 -0.204 0.000 1.929 142 A HA -0.095 4.225 4.320 0.000 0.000 0.216 142 A C 2.433 179.768 177.584 -0.414 0.000 1.176 142 A CA 0.871 52.753 52.037 -0.258 0.000 0.628 142 A CB -0.555 18.309 19.000 -0.227 0.000 0.816 142 A HN 0.254 nan 8.150 nan 0.000 0.444 143 L N -0.015 120.932 121.223 -0.461 0.000 2.156 143 L HA 0.066 4.406 4.340 0.000 0.000 0.208 143 L C 2.372 178.889 176.870 -0.588 0.000 1.095 143 L CA 1.872 56.395 54.840 -0.529 0.000 0.770 143 L CB -0.918 40.864 42.059 -0.462 0.000 0.914 143 L HN 0.310 nan 8.230 nan 0.000 0.439 144 G N -1.233 107.148 108.800 -0.697 0.000 2.421 144 G HA2 -0.277 3.683 3.960 0.000 0.000 0.216 144 G HA3 -0.277 3.683 3.960 0.000 0.000 0.216 144 G C 1.508 175.932 174.900 -0.793 0.000 1.171 144 G CA 0.647 45.195 45.100 -0.919 0.000 0.775 144 G HN 0.398 nan 8.290 nan 0.000 0.543 145 E N 1.112 120.880 120.200 -0.720 0.000 2.072 145 E HA -0.063 4.287 4.350 0.000 0.000 0.191 145 E C 2.810 179.233 176.600 -0.295 0.000 0.985 145 E CA 1.169 57.429 56.400 -0.232 0.000 0.801 145 E CB -0.340 29.316 29.700 -0.073 0.000 0.750 145 E HN 0.274 nan 8.360 nan 0.000 0.452 146 A N 1.293 123.800 122.820 -0.521 0.000 1.873 146 A HA -0.108 4.213 4.320 0.000 0.000 0.215 146 A C 2.435 179.645 177.584 -0.623 0.000 1.186 146 A CA 1.215 52.753 52.037 -0.833 0.000 0.616 146 A CB -0.665 17.375 19.000 -1.600 0.000 0.823 146 A HN 0.302 nan 8.150 nan 0.000 0.442 147 L N -0.777 120.125 121.223 -0.535 0.000 2.217 147 L HA -0.037 4.303 4.340 0.000 0.000 0.211 147 L C 2.714 179.461 176.870 -0.206 0.000 1.107 147 L CA 0.751 55.381 54.840 -0.349 0.000 0.783 147 L CB -0.800 41.042 42.059 -0.362 0.000 0.919 147 L HN 0.500 nan 8.230 nan 0.000 0.442 148 G N -0.299 108.388 108.800 -0.188 0.000 2.422 148 G HA2 0.070 4.030 3.960 0.000 0.000 0.218 148 G HA3 0.070 4.030 3.960 0.000 0.000 0.218 148 G C 1.296 176.166 174.900 -0.051 0.000 1.146 148 G CA 0.871 45.923 45.100 -0.079 0.000 0.769 148 G HN 0.515 nan 8.290 nan 0.000 0.547 149 G N 0.545 109.309 108.800 -0.060 0.000 2.677 149 G HA2 -0.414 3.546 3.960 0.000 0.000 0.321 149 G HA3 -0.414 3.546 3.960 0.000 0.000 0.321 149 G C 1.274 176.181 174.900 0.012 0.000 1.181 149 G CA 1.045 46.140 45.100 -0.009 0.000 0.965 149 G HN 0.529 nan 8.290 nan 0.000 0.548 150 K N 1.408 121.819 120.400 0.018 0.000 2.305 150 K HA 0.126 4.446 4.320 0.000 0.000 0.199 150 K C 0.096 176.709 176.600 0.021 0.000 1.047 150 K CA 0.849 57.150 56.287 0.023 0.000 0.976 150 K CB 0.044 32.560 32.500 0.027 0.000 0.765 150 K HN 0.475 nan 8.250 nan 0.000 0.474 151 D N 1.100 121.510 120.400 0.016 0.000 2.268 151 D HA 0.165 4.805 4.640 0.000 0.000 0.249 151 D C -0.211 176.100 176.300 0.018 0.000 1.008 151 D CA -0.292 53.720 54.000 0.020 0.000 0.939 151 D CB 1.280 42.092 40.800 0.019 0.000 1.170 151 D HN -0.150 nan 8.370 nan 0.000 0.468 152 K N 0.348 120.748 120.400 0.001 0.000 2.168 152 K HA 0.241 4.561 4.320 0.000 0.000 0.258 152 K C -0.331 176.243 176.600 -0.042 0.000 1.010 152 K CA -0.488 55.769 56.287 -0.050 0.000 0.929 152 K CB 0.613 33.037 32.500 -0.127 0.000 0.998 152 K HN 0.429 nan 8.250 nan 0.000 0.479 153 Y N -1.410 118.812 120.300 -0.131 0.000 2.496 153 Y HA 0.658 5.209 4.550 0.000 0.000 0.331 153 Y C -0.578 175.189 175.900 -0.221 0.000 1.140 153 Y CA -1.456 56.543 58.100 -0.168 0.000 1.166 153 Y CB 0.979 39.348 38.460 -0.151 0.000 1.249 153 Y HN 0.479 nan 8.280 nan 0.000 0.479 154 A N 1.654 124.380 122.820 -0.156 0.000 2.306 154 A HA 0.681 5.001 4.320 0.000 0.000 0.314 154 A C -0.599 176.951 177.584 -0.057 0.000 1.164 154 A CA -0.640 51.234 52.037 -0.270 0.000 0.822 154 A CB 0.356 19.136 19.000 -0.366 0.000 1.130 154 A HN 0.805 nan 8.150 nan 0.000 0.496 155 T N 2.022 116.525 114.554 -0.085 0.000 2.786 155 T HA 0.473 4.823 4.350 0.000 0.000 0.283 155 T C -0.581 174.110 174.700 -0.015 0.000 0.992 155 T CA -0.250 61.856 62.100 0.010 0.000 0.954 155 T CB 1.044 69.961 68.868 0.082 0.000 0.934 155 T HN 0.397 nan 8.240 nan 0.000 0.440 156 V N 5.156 125.079 119.914 0.016 0.000 2.370 156 V HA 0.445 4.565 4.120 0.000 0.000 0.279 156 V C 0.328 176.477 176.094 0.091 0.000 1.029 156 V CA -0.768 61.560 62.300 0.047 0.000 0.870 156 V CB 1.050 32.916 31.823 0.072 0.000 0.984 156 V HN 0.696 nan 8.190 nan 0.000 0.451 157 R N 4.061 124.567 120.500 0.009 0.000 2.407 157 R HA 0.680 5.020 4.340 0.000 0.000 0.303 157 R C -1.324 175.049 176.300 0.122 0.000 0.981 157 R CA -0.477 55.556 56.100 -0.113 0.000 0.905 157 R CB 1.882 31.738 30.300 -0.740 0.000 1.099 157 R HN 0.586 nan 8.270 nan 0.000 0.459 158 F N 0.143 120.139 119.950 0.077 0.000 2.635 158 F HA 0.360 4.887 4.527 0.000 0.000 0.314 158 F C 0.260 176.108 175.800 0.081 0.000 1.119 158 F CA -0.372 57.624 58.000 -0.007 0.000 1.000 158 F CB 1.941 40.628 39.000 -0.522 0.000 1.278 158 F HN 0.711 nan 8.300 nan 0.000 0.446 159 G N 3.255 111.629 108.800 -0.709 0.000 2.323 159 G HA2 -0.196 3.764 3.960 0.000 0.000 0.292 159 G HA3 -0.196 3.764 3.960 0.000 0.000 0.292 159 G C -0.524 174.159 174.900 -0.361 0.000 1.040 159 G CA 0.667 45.345 45.100 -0.703 0.000 0.942 159 G HN 0.731 nan 8.290 nan 0.000 0.506 160 E N -0.381 119.619 120.200 -0.332 0.000 2.266 160 E HA 0.578 4.928 4.350 0.000 0.000 0.268 160 E C -2.014 174.314 176.600 -0.452 0.000 0.879 160 E CA -2.300 53.792 56.400 -0.514 0.000 0.762 160 E CB 1.924 31.055 29.700 -0.948 0.000 1.199 160 E HN -0.008 nan 8.360 nan 0.000 0.422 161 P HA 0.123 nan 4.420 nan 0.000 0.228 161 P C -0.927 176.264 177.300 -0.183 0.000 1.748 161 P CA -0.041 62.944 63.100 -0.192 0.000 0.909 161 P CB -0.110 31.510 31.700 -0.134 0.000 1.882 162 L N 0.322 121.398 121.223 -0.244 0.000 2.301 162 L HA 0.392 4.732 4.340 0.000 0.000 0.264 162 L C 0.795 177.710 176.870 0.075 0.000 1.016 162 L CA -1.129 53.639 54.840 -0.120 0.000 0.821 162 L CB 1.566 43.494 42.059 -0.219 0.000 1.346 162 L HN 0.025 nan 8.230 nan 0.000 0.429 163 S N -0.374 115.388 115.700 0.103 0.000 2.560 163 S HA 0.405 4.875 4.470 0.000 0.000 0.284 163 S C 1.045 175.754 174.600 0.182 0.000 1.327 163 S CA 0.201 58.470 58.200 0.115 0.000 1.055 163 S CB 0.529 63.769 63.200 0.067 0.000 0.868 163 S HN 1.477 nan 8.310 nan 0.000 0.506 164 G N 1.246 110.120 108.800 0.124 0.000 2.168 164 G HA2 -0.292 3.668 3.960 0.000 0.000 0.263 164 G HA3 -0.292 3.668 3.960 0.000 0.000 0.263 164 G C -0.145 174.801 174.900 0.077 0.000 0.977 164 G CA 0.488 45.637 45.100 0.081 0.000 0.659 164 G HN 0.842 nan 8.290 nan 0.000 0.533 165 Y N 0.906 121.218 120.300 0.020 0.000 2.393 165 Y HA 0.391 4.941 4.550 0.000 0.000 0.338 165 Y C 0.906 176.832 175.900 0.043 0.000 1.029 165 Y CA -0.172 57.944 58.100 0.028 0.000 1.239 165 Y CB 0.723 39.178 38.460 -0.008 0.000 1.170 165 Y HN 0.311 nan 8.280 nan 0.000 0.515 166 N N 1.061 119.859 118.700 0.163 0.000 2.518 166 N HA 0.058 4.798 4.740 0.000 0.000 0.266 166 N C 0.369 176.033 175.510 0.257 0.000 1.196 166 N CA 0.327 53.497 53.050 0.201 0.000 0.947 166 N CB 0.824 39.440 38.487 0.214 0.000 1.098 166 N HN 0.673 nan 8.380 nan 0.000 0.450 167 T N -1.670 113.009 114.554 0.209 0.000 3.111 167 T HA 0.151 4.501 4.350 0.000 0.000 0.284 167 T C -0.258 174.644 174.700 0.336 0.000 0.983 167 T CA -0.538 61.625 62.100 0.104 0.000 0.900 167 T CB -0.205 68.652 68.868 -0.019 0.000 1.132 167 T HN 0.454 nan 8.240 nan 0.000 0.531 168 D N 0.804 121.445 120.400 0.401 0.000 2.317 168 D HA 0.230 4.870 4.640 0.000 0.000 0.234 168 D C 0.471 177.020 176.300 0.414 0.000 1.112 168 D CA -0.828 53.387 54.000 0.358 0.000 0.840 168 D CB 0.942 41.876 40.800 0.223 0.000 1.078 168 D HN 0.064 nan 8.370 nan 0.000 0.486 169 F N 4.892 125.018 119.950 0.293 0.000 2.154 169 F HA -0.268 4.259 4.527 0.000 0.000 0.301 169 F C 1.651 177.514 175.800 0.106 0.000 1.087 169 F CA 1.509 59.593 58.000 0.141 0.000 1.274 169 F CB 0.111 39.220 39.000 0.182 0.000 1.009 169 F HN 0.382 nan 8.300 nan 0.000 0.485 170 N N 0.037 118.877 118.700 0.233 0.000 2.244 170 N HA -0.123 4.617 4.740 0.000 0.000 0.183 170 N C 1.988 177.502 175.510 0.007 0.000 1.016 170 N CA 1.406 54.526 53.050 0.116 0.000 0.866 170 N CB -0.551 38.049 38.487 0.188 0.000 0.980 170 N HN 0.250 nan 8.380 nan 0.000 0.430 171 V N 0.828 120.768 119.914 0.043 0.000 2.548 171 V HA -0.142 3.978 4.120 0.000 0.000 0.249 171 V C 1.928 178.000 176.094 -0.037 0.000 1.055 171 V CA 0.855 63.173 62.300 0.030 0.000 1.065 171 V CB -0.605 31.270 31.823 0.086 0.000 0.681 171 V HN 0.132 nan 8.190 nan 0.000 0.462 172 F N 1.841 121.585 119.950 -0.344 0.000 2.075 172 F HA -0.185 4.342 4.527 0.000 0.000 0.297 172 F C 2.321 177.804 175.800 -0.528 0.000 1.113 172 F CA 2.187 59.841 58.000 -0.577 0.000 1.218 172 F CB -0.620 37.636 39.000 -1.240 0.000 0.984 172 F HN 0.116 nan 8.300 nan 0.000 0.472 173 V N -1.850 117.634 119.914 -0.717 0.000 2.759 173 V HA -0.192 3.928 4.120 0.000 0.000 0.256 173 V C 2.163 178.018 176.094 -0.399 0.000 1.080 173 V CA 2.168 64.072 62.300 -0.659 0.000 1.101 173 V CB -0.927 30.626 31.823 -0.451 0.000 0.698 173 V HN 0.448 nan 8.190 nan 0.000 0.477 174 D N 0.710 120.969 120.400 -0.235 0.000 2.097 174 D HA -0.200 4.440 4.640 0.000 0.000 0.197 174 D C 1.743 177.897 176.300 -0.243 0.000 0.984 174 D CA 1.736 55.669 54.000 -0.111 0.000 0.826 174 D CB -0.013 40.801 40.800 0.024 0.000 0.973 174 D HN 0.484 nan 8.370 nan 0.000 0.460 175 D N 0.458 120.721 120.400 -0.228 0.000 2.144 175 D HA -0.103 4.537 4.640 0.000 0.000 0.199 175 D C 2.286 178.417 176.300 -0.280 0.000 0.984 175 D CA 0.462 54.343 54.000 -0.200 0.000 0.834 175 D CB -0.192 40.535 40.800 -0.121 0.000 0.955 175 D HN 0.391 nan 8.370 nan 0.000 0.465 176 I N 1.065 121.375 120.570 -0.434 0.000 2.252 176 I HA -0.226 3.944 4.170 0.000 0.000 0.245 176 I C 2.504 178.396 176.117 -0.374 0.000 1.102 176 I CA 0.899 61.941 61.300 -0.430 0.000 1.385 176 I CB -0.219 37.410 38.000 -0.618 0.000 1.064 176 I HN -0.083 nan 8.210 nan 0.000 0.414 177 A N 0.984 123.508 122.820 -0.493 0.000 1.883 177 A HA -0.268 4.053 4.320 0.000 0.000 0.217 177 A C 2.444 179.715 177.584 -0.521 0.000 1.186 177 A CA 1.997 53.660 52.037 -0.624 0.000 0.624 177 A CB -0.712 17.611 19.000 -1.127 0.000 0.822 177 A HN 0.376 nan 8.150 nan 0.000 0.444 178 R N -0.352 119.859 120.500 -0.481 0.000 2.081 178 R HA -0.102 4.238 4.340 0.000 0.000 0.235 178 R C 2.260 178.497 176.300 -0.105 0.000 1.131 178 R CA 1.563 57.502 56.100 -0.268 0.000 0.960 178 R CB -0.451 29.742 30.300 -0.177 0.000 0.856 178 R HN 0.422 nan 8.270 nan 0.000 0.436 179 A N 0.980 123.754 122.820 -0.076 0.000 1.902 179 A HA -0.163 4.157 4.320 0.000 0.000 0.217 179 A C 2.233 179.871 177.584 0.090 0.000 1.181 179 A CA 1.686 53.760 52.037 0.061 0.000 0.623 179 A CB -0.442 18.556 19.000 -0.004 0.000 0.818 179 A HN 0.389 nan 8.150 nan 0.000 0.443 180 M N -0.910 118.706 119.600 0.026 0.000 2.319 180 M HA 0.000 4.481 4.480 0.000 0.000 0.265 180 M C 1.899 178.342 176.300 0.238 0.000 1.068 180 M CA 0.990 56.374 55.300 0.140 0.000 1.118 180 M CB -0.355 32.311 32.600 0.110 0.000 1.395 180 M HN 0.347 nan 8.290 nan 0.000 0.435 181 L N -0.524 120.775 121.223 0.127 0.000 2.240 181 L HA -0.147 4.193 4.340 0.000 0.000 0.211 181 L C 1.935 178.835 176.870 0.050 0.000 1.106 181 L CA 1.078 56.003 54.840 0.141 0.000 0.793 181 L CB -0.123 41.962 42.059 0.043 0.000 0.927 181 L HN 0.375 nan 8.230 nan 0.000 0.446 182 Q N -2.157 117.630 119.800 -0.021 0.000 2.214 182 Q HA 0.208 4.548 4.340 0.000 0.000 0.229 182 Q C -0.389 175.321 176.000 -0.483 0.000 0.835 182 Q CA 0.045 55.695 55.803 -0.255 0.000 0.953 182 Q CB 1.094 29.584 28.738 -0.412 0.000 1.131 182 Q HN 0.415 nan 8.270 nan 0.000 0.501 183 H N -1.076 118.116 119.070 0.203 0.000 2.961 183 H HA 0.294 4.850 4.556 0.000 0.000 0.371 183 H C -0.017 175.204 175.328 -0.179 0.000 1.190 183 H CA -0.532 55.556 56.048 0.068 0.000 1.138 183 H CB 1.845 31.600 29.762 -0.011 0.000 1.816 183 H HN -0.076 nan 8.280 nan 0.000 0.551 184 R N 0.903 121.068 120.500 -0.558 0.000 2.100 184 R HA 0.119 4.459 4.340 0.000 0.000 0.220 184 R C -0.199 175.880 176.300 -0.369 0.000 1.091 184 R CA 0.643 56.132 56.100 -1.018 0.000 0.986 184 R CB 0.486 30.047 30.300 -1.231 0.000 0.888 184 R HN 0.225 nan 8.270 nan 0.000 0.444 185 V N 2.271 122.070 119.914 -0.191 0.000 2.378 185 V HA 0.384 4.504 4.120 0.000 0.000 0.288 185 V C -0.481 175.592 176.094 -0.036 0.000 1.016 185 V CA -0.585 61.647 62.300 -0.113 0.000 0.840 185 V CB 1.684 33.442 31.823 -0.109 0.000 0.994 185 V HN 0.100 nan 8.190 nan 0.000 0.431 186 I N 4.704 125.246 120.570 -0.046 0.000 2.509 186 I HA 0.595 4.765 4.170 0.000 0.000 0.293 186 I C -0.723 175.364 176.117 -0.049 0.000 1.020 186 I CA -0.980 60.308 61.300 -0.020 0.000 1.088 186 I CB 2.423 40.414 38.000 -0.016 0.000 1.267 186 I HN 0.248 nan 8.210 nan 0.000 0.430 187 V N 6.714 126.614 119.914 -0.024 0.000 2.495 187 V HA 0.474 4.594 4.120 0.000 0.000 0.298 187 V C -0.189 175.889 176.094 -0.027 0.000 1.031 187 V CA -0.461 61.788 62.300 -0.085 0.000 0.871 187 V CB 2.126 33.842 31.823 -0.178 0.000 0.988 187 V HN 0.469 nan 8.190 nan 0.000 0.432 188 I N 3.915 124.482 120.570 -0.004 0.000 2.354 188 I HA 0.347 4.517 4.170 0.000 0.000 0.286 188 I C -0.709 175.466 176.117 0.097 0.000 1.007 188 I CA -0.339 61.020 61.300 0.099 0.000 1.167 188 I CB 1.636 39.735 38.000 0.164 0.000 1.320 188 I HN 0.524 nan 8.210 nan 0.000 0.458 189 D N 5.913 126.394 120.400 0.134 0.000 2.396 189 D HA 0.275 4.915 4.640 0.000 0.000 0.225 189 D C -0.388 176.034 176.300 0.203 0.000 1.121 189 D CA 0.419 54.510 54.000 0.152 0.000 0.853 189 D CB 0.847 41.772 40.800 0.208 0.000 1.043 189 D HN 0.497 nan 8.370 nan 0.000 0.500 190 S N 3.336 119.121 115.700 0.142 0.000 3.225 190 S HA -0.131 4.339 4.470 0.000 0.000 0.812 190 S C 0.385 175.065 174.600 0.133 0.000 0.610 190 S CA -0.433 57.830 58.200 0.105 0.000 1.518 190 S CB -1.112 62.120 63.200 0.054 0.000 1.023 190 S HN 0.602 nan 8.310 nan 0.000 0.891 191 L N 3.331 124.632 121.223 0.131 0.000 2.611 191 L HA 0.174 4.514 4.340 0.000 0.000 0.229 191 L C 1.469 178.421 176.870 0.136 0.000 1.137 191 L CA 0.177 55.120 54.840 0.172 0.000 0.901 191 L CB -0.162 41.990 42.059 0.154 0.000 1.098 191 L HN 0.643 nan 8.230 nan 0.000 0.456 192 K N 0.174 120.616 120.400 0.070 0.000 2.188 192 K HA -0.068 4.252 4.320 0.000 0.000 0.246 192 K C 0.659 177.275 176.600 0.026 0.000 1.026 192 K CA 0.301 56.602 56.287 0.023 0.000 0.871 192 K CB 0.488 32.967 32.500 -0.035 0.000 1.042 192 K HN 0.119 nan 8.250 nan 0.000 0.509 193 N N -1.830 116.872 118.700 0.003 0.000 3.078 193 N HA -0.272 4.468 4.740 0.000 0.000 0.221 193 N C 0.246 175.838 175.510 0.136 0.000 0.163 193 N CA 1.696 54.762 53.050 0.027 0.000 3.866 193 N CB -1.636 36.804 38.487 -0.079 0.000 1.005 193 N HN 0.472 nan 8.380 nan 0.000 0.246 194 V N 3.201 123.268 119.914 0.255 0.000 3.051 194 V HA 0.384 4.504 4.120 0.000 0.000 0.306 194 V C 1.379 177.577 176.094 0.174 0.000 1.083 194 V CA 0.147 62.611 62.300 0.273 0.000 1.104 194 V CB -0.088 31.992 31.823 0.428 0.000 1.027 194 V HN 0.397 nan 8.190 nan 0.000 0.483 208 S N 5.772 121.438 115.700 -0.058 0.000 2.584 208 S HA 0.342 4.812 4.470 0.000 0.000 0.270 208 S C 1.190 175.762 174.600 -0.046 0.000 1.346 208 S CA -0.201 57.944 58.200 -0.090 0.000 1.018 208 S CB 1.239 64.326 63.200 -0.188 0.000 0.899 208 S HN 0.688 nan 8.310 nan 0.000 0.542 209 R N 1.282 121.763 120.500 -0.031 0.000 2.096 209 R HA -0.038 4.302 4.340 0.000 0.000 0.235 209 R C 2.560 178.909 176.300 0.083 0.000 1.127 209 R CA 1.372 57.498 56.100 0.044 0.000 0.968 209 R CB -1.148 29.168 30.300 0.028 0.000 0.861 209 R HN 0.880 nan 8.270 nan 0.000 0.440 210 G N 0.725 109.510 108.800 -0.025 0.000 2.421 210 G HA2 -0.288 3.672 3.960 0.000 0.000 0.216 210 G HA3 -0.288 3.672 3.960 0.000 0.000 0.216 210 G C 1.547 176.466 174.900 0.031 0.000 1.171 210 G CA 0.837 45.947 45.100 0.017 0.000 0.775 210 G HN 0.415 nan 8.290 nan 0.000 0.543 211 A N 0.249 122.915 122.820 -0.258 0.000 1.902 211 A HA 0.039 4.359 4.320 0.000 0.000 0.217 211 A C 2.200 179.878 177.584 0.157 0.000 1.181 211 A CA 1.649 53.678 52.037 -0.014 0.000 0.623 211 A CB -0.566 18.384 19.000 -0.083 0.000 0.818 211 A HN 0.393 nan 8.150 nan 0.000 0.443 212 F N 1.189 121.146 119.950 0.013 0.000 2.146 212 F HA -0.153 4.374 4.527 0.000 0.000 0.298 212 F C 1.817 177.653 175.800 0.060 0.000 1.096 212 F CA 1.965 59.987 58.000 0.036 0.000 1.275 212 F CB -0.152 38.856 39.000 0.014 0.000 1.008 212 F HN 0.237 nan 8.300 nan 0.000 0.480 213 D N 0.462 120.940 120.400 0.130 0.000 2.097 213 D HA -0.192 4.448 4.640 0.000 0.000 0.195 213 D C 2.538 178.836 176.300 -0.002 0.000 0.989 213 D CA 1.072 55.103 54.000 0.052 0.000 0.827 213 D CB -0.727 40.150 40.800 0.129 0.000 0.966 213 D HN 0.239 nan 8.370 nan 0.000 0.456 214 L N 0.989 122.265 121.223 0.089 0.000 1.989 214 L HA -0.167 4.173 4.340 0.000 0.000 0.211 214 L C 2.303 179.177 176.870 0.006 0.000 1.071 214 L CA 1.355 56.242 54.840 0.078 0.000 0.749 214 L CB -0.831 41.367 42.059 0.232 0.000 0.890 214 L HN 0.077 nan 8.230 nan 0.000 0.431 215 L N 0.341 121.556 121.223 -0.014 0.000 2.079 215 L HA -0.182 4.158 4.340 0.000 0.000 0.210 215 L C 2.598 179.388 176.870 -0.134 0.000 1.081 215 L CA 2.330 57.132 54.840 -0.063 0.000 0.752 215 L CB -0.649 41.358 42.059 -0.088 0.000 0.896 215 L HN 0.531 nan 8.230 nan 0.000 0.433 216 S N -3.134 112.431 115.700 -0.226 0.000 2.556 216 S HA 0.098 4.568 4.470 0.000 0.000 0.216 216 S C 1.159 175.701 174.600 -0.096 0.000 0.970 216 S CA 0.163 58.244 58.200 -0.199 0.000 0.912 216 S CB -0.136 62.866 63.200 -0.329 0.000 0.790 216 S HN 0.443 nan 8.310 nan 0.000 0.504 217 D N 1.416 121.774 120.400 -0.069 0.000 2.525 217 D HA 0.262 4.902 4.640 0.000 0.000 0.248 217 D C 1.699 177.982 176.300 -0.029 0.000 1.000 217 D CA 0.064 54.043 54.000 -0.035 0.000 0.923 217 D CB -0.292 40.488 40.800 -0.033 0.000 1.101 217 D HN 0.323 nan 8.370 nan 0.000 0.493 218 I N 1.506 122.051 120.570 -0.042 0.000 2.194 218 I HA -0.244 3.926 4.170 0.000 0.000 0.246 218 I C 2.093 178.207 176.117 -0.004 0.000 1.093 218 I CA 1.712 62.989 61.300 -0.040 0.000 1.355 218 I CB -0.033 37.938 38.000 -0.048 0.000 1.046 218 I HN 0.008 nan 8.210 nan 0.000 0.413 219 G N -0.188 108.611 108.800 -0.002 0.000 2.421 219 G HA2 -0.262 3.698 3.960 0.000 0.000 0.216 219 G HA3 -0.262 3.698 3.960 0.000 0.000 0.216 219 G C 1.724 176.645 174.900 0.035 0.000 1.171 219 G CA 0.711 45.816 45.100 0.009 0.000 0.775 219 G HN 0.564 nan 8.290 nan 0.000 0.543 220 A N 0.452 123.299 122.820 0.047 0.000 1.930 220 A HA 0.087 4.407 4.320 0.000 0.000 0.217 220 A C 2.466 180.155 177.584 0.176 0.000 1.175 220 A CA 1.712 53.803 52.037 0.090 0.000 0.627 220 A CB -0.332 18.720 19.000 0.086 0.000 0.815 220 A HN 0.388 nan 8.150 nan 0.000 0.443 221 M N -0.464 119.234 119.600 0.163 0.000 2.086 221 M HA -0.156 4.325 4.480 0.000 0.000 0.261 221 M C 2.558 179.127 176.300 0.447 0.000 1.067 221 M CA 1.613 57.092 55.300 0.298 0.000 1.116 221 M CB -0.430 32.163 32.600 -0.012 0.000 1.348 221 M HN 0.462 nan 8.290 nan 0.000 0.407 222 A N 0.280 123.233 122.820 0.222 0.000 1.877 222 A HA -0.036 4.284 4.320 0.000 0.000 0.216 222 A C 2.362 180.025 177.584 0.133 0.000 1.186 222 A CA 1.892 54.039 52.037 0.183 0.000 0.620 222 A CB -1.006 18.044 19.000 0.082 0.000 0.822 222 A HN 0.502 nan 8.150 nan 0.000 0.443 223 A N -0.705 122.157 122.820 0.069 0.000 1.972 223 A HA -0.039 4.281 4.320 0.000 0.000 0.219 223 A C 2.405 179.957 177.584 -0.054 0.000 1.169 223 A CA 1.976 53.984 52.037 -0.048 0.000 0.635 223 A CB -0.721 18.241 19.000 -0.064 0.000 0.810 223 A HN 0.439 nan 8.150 nan 0.000 0.446 224 S N -0.859 114.916 115.700 0.125 0.000 2.383 224 S HA -0.117 4.353 4.470 0.000 0.000 0.227 224 S C 2.087 176.803 174.600 0.193 0.000 1.026 224 S CA 1.549 59.863 58.200 0.191 0.000 0.981 224 S CB -0.228 63.106 63.200 0.224 0.000 0.818 224 S HN 0.650 nan 8.310 nan 0.000 0.472 225 R N 0.896 121.471 120.500 0.125 0.000 2.119 225 R HA 0.095 4.435 4.340 0.000 0.000 0.222 225 R C 1.298 177.788 176.300 0.317 0.000 1.088 225 R CA 1.346 57.494 56.100 0.080 0.000 0.984 225 R CB -0.438 29.982 30.300 0.200 0.000 0.884 225 R HN 0.399 nan 8.270 nan 0.000 0.447 226 G N -0.819 108.110 108.800 0.214 0.000 2.131 226 G HA2 -0.256 3.704 3.960 0.000 0.000 0.223 226 G HA3 -0.256 3.704 3.960 0.000 0.000 0.223 226 G C 0.205 175.251 174.900 0.243 0.000 0.990 226 G CA 0.129 45.335 45.100 0.175 0.000 0.671 226 G HN 0.592 nan 8.290 nan 0.000 0.521 227 C N -0.954 118.477 119.300 0.218 0.000 2.349 227 C HA 0.918 5.378 4.460 0.000 0.000 0.361 227 C C 0.685 175.685 174.990 0.016 0.000 1.189 227 C CA -0.939 58.123 59.018 0.073 0.000 2.155 227 C CB 1.826 29.648 27.740 0.137 0.000 2.336 227 C HN 1.046 nan 8.230 nan 0.000 0.540 228 V N 2.157 122.046 119.914 -0.042 0.000 2.495 228 V HA 0.667 4.787 4.120 0.000 0.000 0.298 228 V C -0.632 175.435 176.094 -0.045 0.000 1.031 228 V CA -0.236 62.042 62.300 -0.038 0.000 0.871 228 V CB 1.781 33.572 31.823 -0.054 0.000 0.988 228 V HN 0.910 nan 8.190 nan 0.000 0.432 229 V N 8.391 128.286 119.914 -0.032 0.000 2.328 229 V HA 0.478 4.598 4.120 0.000 0.000 0.278 229 V C -0.000 176.064 176.094 -0.049 0.000 1.021 229 V CA -0.333 61.945 62.300 -0.037 0.000 0.838 229 V CB 1.372 33.181 31.823 -0.023 0.000 0.999 229 V HN 0.720 nan 8.190 nan 0.000 0.447 230 I N 4.934 125.456 120.570 -0.080 0.000 2.306 230 I HA 0.624 4.794 4.170 0.000 0.000 0.288 230 I C 0.485 176.555 176.117 -0.079 0.000 1.036 230 I CA -0.098 61.139 61.300 -0.104 0.000 1.221 230 I CB 1.154 39.043 38.000 -0.185 0.000 1.385 230 I HN 0.637 nan 8.210 nan 0.000 0.472 231 A N 4.913 127.711 122.820 -0.037 0.000 2.318 231 A HA 0.695 5.015 4.320 0.000 0.000 0.324 231 A C 0.115 177.704 177.584 0.009 0.000 1.170 231 A CA -0.552 51.489 52.037 0.007 0.000 0.810 231 A CB 1.017 20.050 19.000 0.054 0.000 1.198 231 A HN 0.680 nan 8.150 nan 0.000 0.484 232 S N 1.498 117.210 115.700 0.020 0.000 2.562 232 S HA 0.655 5.125 4.470 0.000 0.000 0.275 232 S C -0.604 174.033 174.600 0.061 0.000 1.281 232 S CA -0.454 57.766 58.200 0.032 0.000 1.045 232 S CB 1.135 64.356 63.200 0.034 0.000 0.962 232 S HN 1.464 nan 8.310 nan 0.000 0.503 233 L N 2.368 123.631 121.223 0.066 0.000 2.555 233 L HA 0.552 4.892 4.340 0.000 0.000 0.264 233 L C -1.660 175.250 176.870 0.067 0.000 0.972 233 L CA -0.444 54.436 54.840 0.067 0.000 0.876 233 L CB 1.330 43.428 42.059 0.067 0.000 1.216 233 L HN 0.763 nan 8.230 nan 0.000 0.415 234 N N 6.371 125.105 118.700 0.055 0.000 2.444 234 N HA 0.474 5.214 4.740 0.000 0.000 0.271 234 N C -2.178 173.355 175.510 0.038 0.000 1.069 234 N CA -1.173 51.907 53.050 0.050 0.000 0.965 234 N CB 1.156 39.666 38.487 0.039 0.000 1.092 234 N HN 0.443 nan 8.380 nan 0.000 0.476 235 P HA 0.016 nan 4.420 nan 0.000 0.261 235 P C 0.167 177.478 177.300 0.018 0.000 1.650 235 P CA 0.046 63.162 63.100 0.027 0.000 0.846 235 P CB -0.164 31.550 31.700 0.024 0.000 1.758 236 T N 0.006 114.569 114.554 0.016 0.000 2.217 236 T HA -0.209 4.141 4.350 0.000 0.000 0.206 236 T C 1.012 175.715 174.700 0.005 0.000 1.634 236 T CA 1.457 63.561 62.100 0.007 0.000 1.183 236 T CB -1.038 67.831 68.868 0.002 0.000 0.861 236 T HN 0.362 nan 8.240 nan 0.000 0.392 237 S N 1.614 117.316 115.700 0.004 0.000 2.593 237 S HA -0.043 4.427 4.470 0.000 0.000 0.300 237 S C 0.630 175.233 174.600 0.005 0.000 1.267 237 S CA -0.071 58.131 58.200 0.003 0.000 1.065 237 S CB -0.368 62.835 63.200 0.004 0.000 0.807 237 S HN 0.449 nan 8.310 nan 0.000 0.499 238 N N 3.091 121.793 118.700 0.003 0.000 2.378 238 N HA 0.046 4.786 4.740 0.000 0.000 0.243 238 N C -1.012 174.500 175.510 0.004 0.000 1.137 238 N CA -0.166 52.886 53.050 0.003 0.000 0.862 238 N CB 0.197 38.685 38.487 0.001 0.000 1.116 238 N HN 0.609 nan 8.380 nan 0.000 0.499 239 D N 1.499 121.902 120.400 0.005 0.000 2.365 239 D HA -0.031 4.609 4.640 0.000 0.000 0.237 239 D C 1.220 177.525 176.300 0.009 0.000 1.190 239 D CA -0.493 53.511 54.000 0.006 0.000 0.867 239 D CB 0.568 41.372 40.800 0.006 0.000 1.050 239 D HN 0.217 nan 8.370 nan 0.000 0.491 240 D N 3.670 124.075 120.400 0.008 0.000 2.369 240 D HA -0.308 4.332 4.640 0.000 0.000 0.213 240 D C 1.193 177.501 176.300 0.013 0.000 0.982 240 D CA 0.934 54.939 54.000 0.010 0.000 0.931 240 D CB 0.022 40.827 40.800 0.007 0.000 0.889 240 D HN 0.680 nan 8.370 nan 0.000 0.487 241 K N 1.207 121.614 120.400 0.013 0.000 2.262 241 K HA -0.016 4.304 4.320 0.000 0.000 0.200 241 K C 2.431 179.045 176.600 0.024 0.000 1.049 241 K CA 0.799 57.096 56.287 0.016 0.000 0.979 241 K CB -0.316 32.192 32.500 0.013 0.000 0.773 241 K HN 0.409 nan 8.250 nan 0.000 0.474 242 I N -2.433 118.151 120.570 0.023 0.000 4.035 242 I HA 0.113 4.283 4.170 0.000 0.000 0.321 242 I C 1.361 177.496 176.117 0.030 0.000 1.289 242 I CA -0.265 61.053 61.300 0.031 0.000 1.236 242 I CB 0.527 38.544 38.000 0.029 0.000 1.076 242 I HN -0.193 nan 8.210 nan 0.000 0.418 243 V N 1.679 121.607 119.914 0.023 0.000 2.626 243 V HA -0.159 3.961 4.120 0.000 0.000 0.252 243 V C 2.489 178.597 176.094 0.024 0.000 1.067 243 V CA 2.011 64.324 62.300 0.021 0.000 1.081 243 V CB -0.686 31.146 31.823 0.015 0.000 0.686 243 V HN 0.425 nan 8.190 nan 0.000 0.468 244 E N -0.052 120.163 120.200 0.025 0.000 2.318 244 E HA -0.061 4.289 4.350 0.000 0.000 0.193 244 E C 1.744 178.366 176.600 0.036 0.000 0.998 244 E CA 0.303 56.719 56.400 0.027 0.000 0.859 244 E CB -0.077 29.638 29.700 0.026 0.000 0.812 244 E HN 0.436 nan 8.360 nan 0.000 0.492 245 L N -0.563 120.685 121.223 0.043 0.000 2.313 245 L HA 0.025 4.365 4.340 0.000 0.000 0.214 245 L C 1.660 178.560 176.870 0.050 0.000 1.119 245 L CA 1.043 55.917 54.840 0.056 0.000 0.809 245 L CB -0.038 42.060 42.059 0.065 0.000 0.933 245 L HN 0.023 nan 8.230 nan 0.000 0.449 246 V N -0.563 119.376 119.914 0.042 0.000 2.446 246 V HA -0.153 3.967 4.120 0.000 0.000 0.244 246 V C 2.393 178.507 176.094 0.033 0.000 1.039 246 V CA 1.470 63.794 62.300 0.040 0.000 1.045 246 V CB -0.508 31.337 31.823 0.036 0.000 0.681 246 V HN 0.392 nan 8.190 nan 0.000 0.459 247 K N -0.049 120.368 120.400 0.029 0.000 2.288 247 K HA -0.170 4.150 4.320 0.000 0.000 0.201 247 K C 2.070 178.683 176.600 0.023 0.000 1.048 247 K CA 1.191 57.492 56.287 0.023 0.000 0.956 247 K CB 0.050 32.561 32.500 0.019 0.000 0.746 247 K HN 0.373 nan 8.250 nan 0.000 0.461 248 E N 1.367 121.584 120.200 0.029 0.000 2.060 248 E HA -0.034 4.316 4.350 0.000 0.000 0.189 248 E C 1.831 178.445 176.600 0.023 0.000 0.974 248 E CA 1.236 57.654 56.400 0.029 0.000 0.808 248 E CB -0.143 29.582 29.700 0.042 0.000 0.768 248 E HN 0.186 nan 8.360 nan 0.000 0.453 249 A N 0.153 122.989 122.820 0.027 0.000 1.883 249 A HA -0.192 4.128 4.320 0.000 0.000 0.217 249 A C 2.440 180.032 177.584 0.015 0.000 1.186 249 A CA 2.169 54.217 52.037 0.019 0.000 0.624 249 A CB -0.867 18.152 19.000 0.032 0.000 0.822 249 A HN 0.307 nan 8.150 nan 0.000 0.444 250 S N -1.021 114.691 115.700 0.020 0.000 2.368 250 S HA -0.133 4.337 4.470 0.000 0.000 0.224 250 S C 2.091 176.695 174.600 0.007 0.000 1.029 250 S CA 1.280 59.489 58.200 0.016 0.000 0.988 250 S CB -0.309 62.904 63.200 0.022 0.000 0.838 250 S HN 0.659 nan 8.310 nan 0.000 0.462 251 R N 0.964 121.469 120.500 0.008 0.000 2.062 251 R HA 0.014 4.354 4.340 0.000 0.000 0.231 251 R C 1.748 178.048 176.300 -0.001 0.000 1.136 251 R CA 1.731 57.833 56.100 0.003 0.000 0.948 251 R CB -0.203 30.101 30.300 0.007 0.000 0.845 251 R HN 0.293 nan 8.270 nan 0.000 0.430 252 S N 0.100 115.801 115.700 0.002 0.000 2.502 252 S HA 0.165 4.635 4.470 0.000 0.000 0.215 252 S C 0.746 175.340 174.600 -0.010 0.000 1.009 252 S CA -0.207 57.992 58.200 -0.002 0.000 0.908 252 S CB 0.442 63.646 63.200 0.005 0.000 0.801 252 S HN 0.373 nan 8.310 nan 0.000 0.505 253 N N 1.390 120.083 118.700 -0.012 0.000 2.205 253 N HA 0.223 4.963 4.740 0.000 0.000 0.201 253 N C -0.534 174.967 175.510 -0.015 0.000 1.128 253 N CA 0.139 53.177 53.050 -0.021 0.000 0.867 253 N CB 0.749 39.217 38.487 -0.033 0.000 0.996 253 N HN 0.128 nan 8.380 nan 0.000 0.503 254 S N -0.585 115.107 115.700 -0.012 0.000 2.501 254 S HA 0.318 4.788 4.470 0.000 0.000 0.301 254 S C 1.075 175.660 174.600 -0.024 0.000 1.096 254 S CA -0.541 57.651 58.200 -0.013 0.000 1.063 254 S CB 2.455 65.651 63.200 -0.007 0.000 1.042 254 S HN 0.042 nan 8.310 nan 0.000 0.494 255 T N 1.700 116.237 114.554 -0.028 0.000 2.937 255 T HA 0.138 4.488 4.350 0.000 0.000 0.260 255 T C 0.476 175.143 174.700 -0.055 0.000 1.051 255 T CA 0.661 62.733 62.100 -0.047 0.000 1.141 255 T CB 0.116 68.956 68.868 -0.047 0.000 0.879 255 T HN 0.486 nan 8.240 nan 0.000 0.459 256 S N -0.120 115.560 115.700 -0.034 0.000 2.595 256 S HA 0.705 5.175 4.470 0.000 0.000 0.281 256 S C -1.504 173.086 174.600 -0.017 0.000 1.117 256 S CA -0.764 57.417 58.200 -0.031 0.000 0.873 256 S CB 2.257 65.454 63.200 -0.005 0.000 1.108 256 S HN 0.209 nan 8.310 nan 0.000 0.477 257 L N 2.173 123.385 121.223 -0.018 0.000 2.386 257 L HA 0.734 5.074 4.340 0.000 0.000 0.271 257 L C -1.675 175.199 176.870 0.007 0.000 0.993 257 L CA -0.707 54.132 54.840 -0.001 0.000 0.819 257 L CB 1.781 43.839 42.059 -0.002 0.000 1.294 257 L HN 0.463 nan 8.230 nan 0.000 0.414 258 V N 5.615 125.551 119.914 0.037 0.000 2.409 258 V HA 0.450 4.570 4.120 0.000 0.000 0.290 258 V C -0.202 176.020 176.094 0.213 0.000 1.017 258 V CA -0.445 61.904 62.300 0.081 0.000 0.841 258 V CB 1.625 33.449 31.823 0.003 0.000 1.003 258 V HN 0.586 nan 8.190 nan 0.000 0.426 259 I N 2.303 123.015 120.570 0.238 0.000 2.569 259 I HA 0.836 5.006 4.170 0.000 0.000 0.296 259 I C 0.372 176.570 176.117 0.134 0.000 1.028 259 I CA -0.515 60.915 61.300 0.216 0.000 1.082 259 I CB 2.463 40.505 38.000 0.070 0.000 1.264 259 I HN 0.555 nan 8.210 nan 0.000 0.429 260 S N 3.132 118.723 115.700 -0.181 0.000 2.593 260 S HA 0.560 5.030 4.470 0.000 0.000 0.269 260 S C 0.312 174.684 174.600 -0.380 0.000 1.334 260 S CA 0.019 57.770 58.200 -0.748 0.000 1.015 260 S CB 1.148 63.741 63.200 -1.012 0.000 0.912 260 S HN 0.916 nan 8.310 nan 0.000 0.541 261 T N -1.984 112.334 114.554 -0.394 0.000 2.804 261 T HA 0.466 4.816 4.350 0.000 0.000 0.272 261 T C 0.069 174.653 174.700 -0.194 0.000 0.986 261 T CA -0.282 61.689 62.100 -0.215 0.000 0.999 261 T CB 0.673 69.450 68.868 -0.151 0.000 1.307 261 T HN 0.576 nan 8.240 nan 0.000 0.586 262 D N -0.452 119.874 120.400 -0.123 0.000 2.349 262 D HA 0.108 4.748 4.640 0.000 0.000 0.224 262 D C 0.386 176.635 176.300 -0.086 0.000 1.029 262 D CA -0.055 53.888 54.000 -0.096 0.000 0.879 262 D CB -0.487 40.276 40.800 -0.063 0.000 0.906 262 D HN 0.307 nan 8.370 nan 0.000 0.528 263 V N 1.664 121.519 119.914 -0.098 0.000 2.394 263 V HA 0.105 4.225 4.120 0.000 0.000 0.282 263 V C 0.061 176.097 176.094 -0.096 0.000 1.031 263 V CA -1.004 61.254 62.300 -0.071 0.000 0.881 263 V CB 1.495 33.291 31.823 -0.045 0.000 0.982 263 V HN 0.015 nan 8.190 nan 0.000 0.451 264 D N 3.950 124.315 120.400 -0.058 0.000 2.487 264 D HA 0.257 4.897 4.640 0.000 0.000 0.243 264 D C 1.262 177.548 176.300 -0.025 0.000 1.154 264 D CA 1.693 55.667 54.000 -0.044 0.000 0.876 264 D CB 1.217 42.023 40.800 0.010 0.000 1.161 264 D HN 0.996 nan 8.370 nan 0.000 0.478 265 G N 2.715 111.492 108.800 -0.038 0.000 2.205 265 G HA2 -0.309 3.651 3.960 0.000 0.000 0.261 265 G HA3 -0.309 3.651 3.960 0.000 0.000 0.261 265 G C 0.376 175.309 174.900 0.055 0.000 0.980 265 G CA 0.449 45.574 45.100 0.042 0.000 0.632 265 G HN 0.594 nan 8.290 nan 0.000 0.533 266 E N -0.337 119.801 120.200 -0.104 0.000 2.216 266 E HA 0.559 4.909 4.350 0.000 0.000 0.279 266 E C -0.621 175.838 176.600 -0.236 0.000 0.997 266 E CA -1.056 55.316 56.400 -0.046 0.000 0.817 266 E CB 0.662 30.337 29.700 -0.042 0.000 1.096 266 E HN 0.290 nan 8.360 nan 0.000 0.393 267 W N 1.872 123.153 121.300 -0.032 0.000 2.950 267 W HA 0.347 5.007 4.660 0.000 0.000 0.340 267 W C -0.522 175.957 176.519 -0.066 0.000 1.139 267 W CA -0.646 56.672 57.345 -0.045 0.000 1.188 267 W CB 1.591 31.022 29.460 -0.049 0.000 1.426 267 W HN 0.408 nan 8.180 nan 0.000 0.531 268 Q N 1.203 121.094 119.800 0.152 0.000 2.316 268 Q HA 0.641 4.981 4.340 0.000 0.000 0.264 268 Q C -1.383 174.595 176.000 -0.037 0.000 0.987 268 Q CA -0.596 55.214 55.803 0.012 0.000 0.852 268 Q CB 1.928 30.661 28.738 -0.009 0.000 1.287 268 Q HN 0.381 nan 8.270 nan 0.000 0.448 269 V N 5.167 124.948 119.914 -0.221 0.000 2.370 269 V HA 0.377 4.497 4.120 0.000 0.000 0.283 269 V C -0.689 175.268 176.094 -0.229 0.000 1.023 269 V CA -0.756 61.378 62.300 -0.277 0.000 0.857 269 V CB 1.292 32.747 31.823 -0.612 0.000 0.985 269 V HN 0.646 nan 8.190 nan 0.000 0.443 270 L N 4.768 125.920 121.223 -0.118 0.000 2.298 270 L HA 0.621 4.961 4.340 0.000 0.000 0.284 270 L C 0.138 176.954 176.870 -0.090 0.000 1.013 270 L CA 0.127 54.912 54.840 -0.091 0.000 0.824 270 L CB 1.446 43.470 42.059 -0.057 0.000 1.221 270 L HN 0.794 nan 8.230 nan 0.000 0.418 271 T N 3.033 117.519 114.554 -0.114 0.000 2.848 271 T HA 0.538 4.888 4.350 0.000 0.000 0.285 271 T C -0.140 174.430 174.700 -0.216 0.000 0.995 271 T CA -0.780 61.231 62.100 -0.149 0.000 0.970 271 T CB 1.344 70.119 68.868 -0.155 0.000 0.976 271 T HN 0.573 nan 8.240 nan 0.000 0.441 272 R N 3.312 123.688 120.500 -0.206 0.000 2.216 272 R HA 0.287 4.627 4.340 0.000 0.000 0.332 272 R C 1.584 177.662 176.300 -0.370 0.000 1.056 272 R CA -0.058 55.909 56.100 -0.221 0.000 0.901 272 R CB 0.652 30.868 30.300 -0.141 0.000 1.039 272 R HN 0.909 nan 8.270 nan 0.000 0.456 273 T N -0.785 113.478 114.554 -0.484 0.000 3.113 273 T HA 0.197 4.547 4.350 0.000 0.000 0.256 273 T C 0.904 175.356 174.700 -0.412 0.000 1.131 273 T CA 0.314 61.949 62.100 -0.775 0.000 1.074 273 T CB 0.340 68.673 68.868 -0.891 0.000 0.944 273 T HN 0.699 nan 8.240 nan 0.000 0.516 274 G N 0.363 109.023 108.800 -0.234 0.000 2.336 274 G HA2 0.254 4.214 3.960 0.000 0.000 0.300 274 G HA3 0.254 4.214 3.960 0.000 0.000 0.300 274 G C -1.702 173.154 174.900 -0.072 0.000 1.375 274 G CA -0.981 44.041 45.100 -0.130 0.000 0.885 274 G HN 0.291 nan 8.290 nan 0.000 0.599 275 E N 0.126 120.302 120.200 -0.040 0.000 2.498 275 E HA 0.372 4.722 4.350 0.000 0.000 0.252 275 E C 1.492 178.096 176.600 0.008 0.000 1.025 275 E CA 1.328 57.723 56.400 -0.008 0.000 0.938 275 E CB -0.224 29.481 29.700 0.009 0.000 0.947 275 E HN 2.180 nan 8.360 nan 0.000 0.478 276 G N 3.590 112.401 108.800 0.019 0.000 2.189 276 G HA2 -0.282 3.678 3.960 0.000 0.000 0.267 276 G HA3 -0.282 3.678 3.960 0.000 0.000 0.267 276 G C 0.034 174.953 174.900 0.031 0.000 0.975 276 G CA 0.454 45.578 45.100 0.039 0.000 0.644 276 G HN 0.425 nan 8.290 nan 0.000 0.537 277 L N 0.138 121.367 121.223 0.010 0.000 2.469 277 L HA 0.510 4.850 4.340 0.000 0.000 0.253 277 L C 1.194 178.063 176.870 -0.002 0.000 1.143 277 L CA -0.462 54.392 54.840 0.023 0.000 0.804 277 L CB 0.253 42.319 42.059 0.012 0.000 1.214 277 L HN 0.340 nan 8.230 nan 0.000 0.476 278 Q N 0.385 120.194 119.800 0.016 0.000 2.352 278 Q HA 0.224 4.564 4.340 0.000 0.000 0.260 278 Q C -0.258 175.706 176.000 -0.060 0.000 0.976 278 Q CA -0.088 55.713 55.803 -0.003 0.000 0.881 278 Q CB 0.723 29.482 28.738 0.035 0.000 1.235 278 Q HN 0.279 nan 8.270 nan 0.000 0.419 279 R N 3.085 123.552 120.500 -0.055 0.000 2.221 279 R HA 0.318 4.658 4.340 0.000 0.000 0.327 279 R C -0.952 175.309 176.300 -0.065 0.000 1.033 279 R CA -0.203 55.847 56.100 -0.084 0.000 0.887 279 R CB 0.316 30.580 30.300 -0.061 0.000 1.057 279 R HN 0.553 nan 8.270 nan 0.000 0.455 280 L N 2.244 123.412 121.223 -0.092 0.000 2.358 280 L HA 0.539 4.879 4.340 0.000 0.000 0.268 280 L C 0.293 177.142 176.870 -0.036 0.000 1.032 280 L CA -0.748 54.068 54.840 -0.040 0.000 0.805 280 L CB 1.953 43.998 42.059 -0.023 0.000 1.253 280 L HN 0.626 nan 8.230 nan 0.000 0.452 281 T N 0.380 114.934 114.554 0.000 0.000 2.956 281 T HA 0.524 4.874 4.350 0.000 0.000 0.312 281 T C -1.336 173.379 174.700 0.025 0.000 1.151 281 T CA -0.501 61.581 62.100 -0.030 0.000 1.024 281 T CB 0.905 69.754 68.868 -0.032 0.000 1.140 281 T HN 0.864 nan 8.240 nan 0.000 0.473 282 H N 0.644 119.640 119.070 -0.123 0.000 3.017 282 H HA 0.620 5.176 4.556 0.000 0.000 0.346 282 H C -1.500 173.769 175.328 -0.098 0.000 1.286 282 H CA -0.742 55.209 56.048 -0.162 0.000 1.120 282 H CB 1.327 30.798 29.762 -0.486 0.000 1.860 282 H HN 0.531 nan 8.280 nan 0.000 0.542 283 T N 1.753 116.349 114.554 0.070 0.000 2.925 283 T HA 0.472 4.822 4.350 0.000 0.000 0.285 283 T C -0.503 174.299 174.700 0.169 0.000 1.021 283 T CA -0.657 61.482 62.100 0.065 0.000 1.042 283 T CB 1.236 70.152 68.868 0.081 0.000 1.037 283 T HN 0.247 nan 8.240 nan 0.000 0.481 284 L N 2.839 124.159 121.223 0.161 0.000 2.365 284 L HA 0.506 4.846 4.340 0.000 0.000 0.273 284 L C -0.529 176.449 176.870 0.180 0.000 1.000 284 L CA -0.585 54.375 54.840 0.201 0.000 0.819 284 L CB 2.036 44.210 42.059 0.190 0.000 1.284 284 L HN 0.487 nan 8.230 nan 0.000 0.418 285 Q N 1.780 121.660 119.800 0.133 0.000 2.309 285 Q HA 0.804 5.144 4.340 0.000 0.000 0.264 285 Q C -0.341 175.549 176.000 -0.183 0.000 1.008 285 Q CA -0.495 55.353 55.803 0.075 0.000 0.853 285 Q CB 2.341 31.189 28.738 0.183 0.000 1.314 285 Q HN 0.756 nan 8.270 nan 0.000 0.448 286 T N -2.138 112.279 114.554 -0.228 0.000 2.864 286 T HA 0.869 5.219 4.350 0.000 0.000 0.299 286 T C -0.592 173.912 174.700 -0.326 0.000 1.166 286 T CA -0.740 61.097 62.100 -0.439 0.000 1.007 286 T CB 1.754 70.505 68.868 -0.194 0.000 1.219 286 T HN 0.593 nan 8.240 nan 0.000 0.506 287 S N 0.051 115.570 115.700 -0.302 0.000 2.547 287 S HA 0.637 5.107 4.470 0.000 0.000 0.270 287 S C -1.819 172.703 174.600 -0.131 0.000 1.150 287 S CA -1.029 57.125 58.200 -0.077 0.000 0.850 287 S CB 0.709 64.029 63.200 0.201 0.000 1.118 287 S HN 0.722 nan 8.310 nan 0.000 0.461 288 Y N 0.974 121.319 120.300 0.076 0.000 2.310 288 Y HA 0.674 5.224 4.550 0.000 0.000 0.326 288 Y C 1.289 177.221 175.900 0.052 0.000 1.151 288 Y CA 0.759 58.894 58.100 0.059 0.000 1.195 288 Y CB 1.404 39.895 38.460 0.052 0.000 1.210 288 Y HN 1.098 nan 8.280 nan 0.000 0.483 289 G N 0.870 109.802 108.800 0.221 0.000 3.099 289 G HA2 0.256 4.216 3.960 0.000 0.000 0.151 289 G HA3 0.256 4.216 3.960 0.000 0.000 0.151 289 G C -0.991 173.955 174.900 0.077 0.000 1.265 289 G CA -0.649 44.523 45.100 0.120 0.000 0.981 289 G HN 0.544 nan 8.290 nan 0.000 0.601 290 E N -0.459 119.743 120.200 0.003 0.000 2.313 290 E HA 0.264 4.614 4.350 0.000 0.000 0.272 290 E C -0.247 176.312 176.600 -0.069 0.000 1.038 290 E CA -0.474 55.842 56.400 -0.140 0.000 0.863 290 E CB 0.194 29.723 29.700 -0.285 0.000 1.060 290 E HN 0.544 nan 8.360 nan 0.000 0.402 291 H N 2.071 121.158 119.070 0.028 0.000 2.820 291 H HA -0.167 4.389 4.556 0.000 0.000 0.295 291 H C 0.069 175.414 175.328 0.028 0.000 1.187 291 H CA 0.875 56.932 56.048 0.015 0.000 1.144 291 H CB -2.062 27.707 29.762 0.013 0.000 1.354 291 H HN 0.583 nan 8.280 nan 0.000 0.395 292 S N -2.812 112.956 115.700 0.113 0.000 3.476 292 S HA -0.179 4.291 4.470 0.000 0.000 0.309 292 S C 0.771 175.557 174.600 0.310 0.000 1.222 292 S CA 0.687 58.967 58.200 0.134 0.000 0.922 292 S CB -1.266 61.944 63.200 0.017 0.000 1.023 292 S HN 0.380 nan 8.310 nan 0.000 0.591 293 V N 2.606 122.663 119.914 0.238 0.000 2.470 293 V HA 0.230 4.350 4.120 0.000 0.000 0.276 293 V C 0.622 176.819 176.094 0.171 0.000 1.040 293 V CA -0.055 62.350 62.300 0.175 0.000 1.008 293 V CB 1.148 33.043 31.823 0.120 0.000 0.990 293 V HN 0.472 nan 8.190 nan 0.000 0.477 294 L N 5.442 126.707 121.223 0.071 0.000 2.357 294 L HA 0.577 4.917 4.340 0.000 0.000 0.273 294 L C 0.070 176.882 176.870 -0.097 0.000 1.080 294 L CA 0.342 55.106 54.840 -0.127 0.000 0.803 294 L CB 1.872 43.781 42.059 -0.250 0.000 1.174 294 L HN 0.682 nan 8.230 nan 0.000 0.443 295 T N 5.504 119.987 114.554 -0.119 0.000 2.848 295 T HA 0.525 4.875 4.350 0.000 0.000 0.285 295 T C -0.038 174.587 174.700 -0.124 0.000 0.995 295 T CA -0.311 61.762 62.100 -0.045 0.000 0.970 295 T CB 1.476 70.388 68.868 0.073 0.000 0.976 295 T HN 0.380 nan 8.240 nan 0.000 0.441 296 I N 4.431 124.983 120.570 -0.029 0.000 2.304 296 I HA 0.248 4.418 4.170 0.000 0.000 0.291 296 I C 0.368 176.580 176.117 0.160 0.000 1.018 296 I CA -0.911 60.389 61.300 -0.001 0.000 1.260 296 I CB 0.501 38.577 38.000 0.126 0.000 1.390 296 I HN 0.541 nan 8.210 nan 0.000 0.475 297 H N 3.942 123.084 119.070 0.121 0.000 2.771 297 H HA 0.256 4.812 4.556 0.000 0.000 0.364 297 H C 0.281 175.638 175.328 0.048 0.000 1.133 297 H CA -0.391 55.705 56.048 0.079 0.000 1.423 297 H CB 0.730 30.528 29.762 0.060 0.000 1.425 297 H HN 0.544 nan 8.280 nan 0.000 0.606 298 T N -1.274 113.342 114.554 0.103 0.000 2.881 298 T HA 0.413 4.763 4.350 0.000 0.000 0.291 298 T C 0.325 175.003 174.700 -0.035 0.000 0.990 298 T CA -0.857 61.207 62.100 -0.059 0.000 0.976 298 T CB 0.987 69.687 68.868 -0.279 0.000 0.970 298 T HN 0.652 nan 8.240 nan 0.000 0.438 307 A N 1.535 124.376 122.820 0.034 0.000 2.351 307 A HA 0.671 4.991 4.320 0.000 0.000 0.257 307 A C -0.007 177.583 177.584 0.011 0.000 1.087 307 A CA 0.255 52.304 52.037 0.019 0.000 0.798 307 A CB 0.585 19.599 19.000 0.023 0.000 1.033 307 A HN 1.028 nan 8.150 nan 0.000 0.488 308 S N 1.382 117.082 115.700 0.000 0.000 2.707 308 S HA 0.618 5.088 4.470 0.000 0.000 0.303 308 S C 0.252 174.849 174.600 -0.004 0.000 1.132 308 S CA -0.089 58.109 58.200 -0.003 0.000 1.046 308 S CB 0.847 64.041 63.200 -0.010 0.000 1.004 308 S HN 1.608 nan 8.310 nan 0.000 0.483 309 G N 1.851 110.651 108.800 -0.000 0.000 2.720 309 G HA2 0.131 4.091 3.960 0.000 0.000 0.237 309 G HA3 0.131 4.091 3.960 0.000 0.000 0.237 309 G C 0.578 175.477 174.900 -0.003 0.000 1.239 309 G CA -0.483 44.617 45.100 0.000 0.000 0.847 309 G HN 0.876 nan 8.290 nan 0.000 0.593 310 K N 0.444 120.843 120.400 -0.002 0.000 2.283 310 K HA -0.029 4.292 4.320 0.000 0.000 0.202 310 K C 2.581 179.180 176.600 -0.001 0.000 1.048 310 K CA 1.247 57.532 56.287 -0.002 0.000 0.948 310 K CB -0.162 32.338 32.500 0.000 0.000 0.742 310 K HN 0.483 nan 8.250 nan 0.000 0.458 311 A N 1.118 123.938 122.820 -0.000 0.000 1.872 311 A HA -0.072 4.248 4.320 0.000 0.000 0.214 311 A C 1.944 179.527 177.584 -0.002 0.000 1.187 311 A CA 1.067 53.104 52.037 0.000 0.000 0.614 311 A CB -0.414 18.586 19.000 0.001 0.000 0.826 311 A HN 0.287 nan 8.150 nan 0.000 0.442 312 I N -0.556 120.013 120.570 -0.002 0.000 2.454 312 I HA -0.236 3.934 4.170 0.000 0.000 0.254 312 I C 2.687 178.800 176.117 -0.006 0.000 1.156 312 I CA 1.102 62.400 61.300 -0.004 0.000 1.433 312 I CB -0.337 37.660 38.000 -0.003 0.000 1.082 312 I HN 0.365 nan 8.210 nan 0.000 0.432 313 Q N 0.958 120.754 119.800 -0.007 0.000 2.050 313 Q HA -0.167 4.173 4.340 0.000 0.000 0.202 313 Q C 2.186 178.183 176.000 -0.006 0.000 0.980 313 Q CA 2.118 57.916 55.803 -0.008 0.000 0.840 313 Q CB -0.251 28.481 28.738 -0.009 0.000 0.898 313 Q HN 0.416 nan 8.270 nan 0.000 0.424 314 T N 0.421 114.973 114.554 -0.003 0.000 2.995 314 T HA -0.021 4.329 4.350 0.000 0.000 0.269 314 T C 1.856 176.555 174.700 -0.002 0.000 1.091 314 T CA 0.780 62.880 62.100 -0.001 0.000 1.128 314 T CB 0.045 68.914 68.868 0.001 0.000 0.891 314 T HN 0.051 nan 8.240 nan 0.000 0.492 315 V N 0.933 120.845 119.914 -0.004 0.000 2.626 315 V HA -0.068 4.052 4.120 0.000 0.000 0.252 315 V C 2.192 178.281 176.094 -0.008 0.000 1.067 315 V CA 1.067 63.363 62.300 -0.006 0.000 1.081 315 V CB -0.439 31.381 31.823 -0.006 0.000 0.686 315 V HN 0.381 nan 8.190 nan 0.000 0.468 316 I N -0.671 119.894 120.570 -0.008 0.000 2.500 316 I HA -0.062 4.108 4.170 0.000 0.000 0.252 316 I C 2.342 178.455 176.117 -0.007 0.000 1.142 316 I CA 1.228 62.522 61.300 -0.010 0.000 1.451 316 I CB -0.375 37.619 38.000 -0.010 0.000 1.093 316 I HN 0.101 nan 8.210 nan 0.000 0.430 317 K N 0.881 121.279 120.400 -0.003 0.000 2.057 317 K HA -0.102 4.218 4.320 0.000 0.000 0.206 317 K C 1.547 178.148 176.600 0.001 0.000 1.050 317 K CA 1.401 57.689 56.287 0.001 0.000 0.935 317 K CB -0.885 31.617 32.500 0.004 0.000 0.715 317 K HN 0.491 nan 8.250 nan 0.000 0.439 318 N N 0.952 119.651 118.700 -0.002 0.000 2.609 318 N HA -0.121 4.619 4.740 0.000 0.000 0.190 318 N C 0.749 176.255 175.510 -0.006 0.000 1.157 318 N CA 0.976 54.025 53.050 -0.002 0.000 0.918 318 N CB -0.225 38.260 38.487 -0.003 0.000 0.978 318 N HN 0.095 nan 8.380 nan 0.000 0.448 319 D N 0.861 121.256 120.400 -0.009 0.000 2.144 319 D HA -0.101 4.539 4.640 0.000 0.000 0.200 319 D C 1.485 177.778 176.300 -0.012 0.000 0.978 319 D CA 1.016 55.007 54.000 -0.017 0.000 0.833 319 D CB -0.058 40.728 40.800 -0.024 0.000 0.961 319 D HN 0.490 nan 8.370 nan 0.000 0.470 320 E N 0.125 120.323 120.200 -0.004 0.000 2.152 320 E HA -0.026 4.324 4.350 0.000 0.000 0.192 320 E C 1.116 177.718 176.600 0.003 0.000 0.983 320 E CA -0.058 56.344 56.400 0.003 0.000 0.818 320 E CB 0.272 29.979 29.700 0.012 0.000 0.758 320 E HN 0.273 nan 8.360 nan 0.000 0.467 321 L N 0.000 121.224 121.223 0.002 0.000 2.949 321 L HA 0.000 4.340 4.340 0.000 0.000 0.249 321 L CA 0.000 54.842 54.840 0.002 0.000 0.813 321 L CB 0.000 42.060 42.059 0.002 0.000 0.961 321 L HN 0.000 nan 8.230 nan 0.000 0.502