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 3l7f_1_L DATA FIRST_RESID 1 DATA SEQUENCE EIVLTQSPAT LSLSPGERAT LScRASKSIS KYLAWYQQKP GQAPRLLIYS DATA SEQUENCE GSTLQSGIPA RFSGSGSGTD FTLTISSLEP EDFAVYYcQQ HNEYPYTFGQ DATA SEQUENCE GTKLEIKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LSSPVTKSFN RGE 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.565 176.600 -0.059 0.000 1.382 1 E CA 0.000 56.353 56.400 -0.078 0.000 0.976 1 E CB 0.000 29.639 29.700 -0.102 0.000 0.812 2 I N 3.905 124.431 120.570 -0.073 0.000 2.671 2 I HA 0.035 4.194 4.170 -0.019 0.000 0.285 2 I C -0.087 176.007 176.117 -0.039 0.000 1.148 2 I CA 0.024 61.293 61.300 -0.051 0.000 1.386 2 I CB 0.787 38.749 38.000 -0.063 0.000 1.406 2 I HN 0.022 nan 8.210 nan 0.000 0.540 3 V N 8.351 128.256 119.914 -0.016 0.000 2.465 3 V HA 0.301 4.409 4.120 -0.019 0.000 0.279 3 V C 0.240 176.338 176.094 0.006 0.000 1.045 3 V CA -0.497 61.802 62.300 -0.001 0.000 0.938 3 V CB 1.459 33.287 31.823 0.010 0.000 0.986 3 V HN 0.448 nan 8.190 nan 0.000 0.467 4 L N 4.444 125.673 121.223 0.011 0.000 2.305 4 L HA 0.529 4.857 4.340 -0.019 0.000 0.284 4 L C -0.037 176.862 176.870 0.049 0.000 1.013 4 L CA -0.174 54.674 54.840 0.014 0.000 0.819 4 L CB 1.861 43.904 42.059 -0.026 0.000 1.227 4 L HN 0.575 nan 8.230 nan 0.000 0.417 5 T N 2.815 117.405 114.554 0.060 0.000 2.842 5 T HA 0.315 4.654 4.350 -0.019 0.000 0.308 5 T C -0.272 174.489 174.700 0.102 0.000 1.041 5 T CA -0.531 61.616 62.100 0.078 0.000 0.964 5 T CB 1.005 69.914 68.868 0.068 0.000 0.972 5 T HN 0.472 nan 8.240 nan 0.000 0.460 6 Q N 1.644 121.515 119.800 0.118 0.000 2.235 6 Q HA 0.661 4.990 4.340 -0.019 0.000 0.250 6 Q C -0.349 175.733 176.000 0.136 0.000 0.909 6 Q CA -0.513 55.383 55.803 0.155 0.000 0.910 6 Q CB 1.550 30.396 28.738 0.180 0.000 1.223 6 Q HN 0.508 nan 8.270 nan 0.000 0.432 7 S N 1.744 117.533 115.700 0.149 0.000 2.536 7 S HA 0.572 5.030 4.470 -0.019 0.000 0.271 7 S C -2.607 172.054 174.600 0.102 0.000 1.134 7 S CA -1.317 56.949 58.200 0.110 0.000 0.897 7 S CB 1.485 64.742 63.200 0.095 0.000 1.094 7 S HN 0.387 nan 8.310 nan 0.000 0.473 8 P HA 0.346 nan 4.420 nan 0.000 0.278 8 P C 0.334 177.679 177.300 0.074 0.000 1.266 8 P CA -0.368 62.772 63.100 0.067 0.000 0.807 8 P CB 0.821 32.552 31.700 0.052 0.000 1.094 9 A N 1.576 124.437 122.820 0.069 0.000 1.902 9 A HA -0.002 4.306 4.320 -0.019 0.000 0.217 9 A C 1.116 178.741 177.584 0.069 0.000 1.181 9 A CA 2.013 54.091 52.037 0.069 0.000 0.623 9 A CB -1.368 17.669 19.000 0.063 0.000 0.818 9 A HN 0.741 nan 8.150 nan 0.000 0.443 10 T N -3.825 110.770 114.554 0.069 0.000 2.906 10 T HA 0.649 4.988 4.350 -0.019 0.000 0.295 10 T C -1.085 173.660 174.700 0.075 0.000 1.075 10 T CA -0.716 61.431 62.100 0.079 0.000 1.005 10 T CB 1.781 70.698 68.868 0.082 0.000 1.136 10 T HN 0.471 nan 8.240 nan 0.000 0.498 11 L N 0.835 122.111 121.223 0.088 0.000 2.513 11 L HA 0.785 5.113 4.340 -0.019 0.000 0.261 11 L C -1.041 175.890 176.870 0.102 0.000 0.945 11 L CA -0.222 54.663 54.840 0.075 0.000 0.848 11 L CB 2.430 44.519 42.059 0.049 0.000 1.334 11 L HN 0.983 nan 8.230 nan 0.000 0.407 12 S N 5.034 120.789 115.700 0.092 0.000 2.707 12 S HA 0.909 5.368 4.470 -0.019 0.000 0.303 12 S C -1.445 173.207 174.600 0.086 0.000 1.132 12 S CA -0.419 57.852 58.200 0.118 0.000 1.046 12 S CB 0.479 63.764 63.200 0.142 0.000 1.004 12 S HN 0.590 nan 8.310 nan 0.000 0.483 13 L N 2.648 123.916 121.223 0.075 0.000 2.415 13 L HA 0.587 4.916 4.340 -0.019 0.000 0.256 13 L C -0.170 176.713 176.870 0.022 0.000 1.010 13 L CA -0.956 53.905 54.840 0.036 0.000 0.826 13 L CB 2.525 44.587 42.059 0.005 0.000 1.405 13 L HN 0.509 nan 8.230 nan 0.000 0.410 14 S N 0.694 116.394 115.700 -0.001 0.000 2.610 14 S HA 0.408 4.866 4.470 -0.019 0.000 0.273 14 S C -2.511 172.069 174.600 -0.035 0.000 1.274 14 S CA -1.126 57.060 58.200 -0.023 0.000 1.023 14 S CB 1.002 64.189 63.200 -0.022 0.000 0.962 14 S HN 0.321 nan 8.310 nan 0.000 0.523 15 P HA 0.144 nan 4.420 nan 0.000 0.261 15 P C 0.937 178.210 177.300 -0.044 0.000 1.173 15 P CA 1.211 64.284 63.100 -0.045 0.000 0.760 15 P CB 0.072 31.743 31.700 -0.049 0.000 0.783 16 G N 1.471 110.240 108.800 -0.051 0.000 2.232 16 G HA2 -0.170 3.778 3.960 -0.019 0.000 0.226 16 G HA3 -0.170 3.778 3.960 -0.019 0.000 0.226 16 G C 0.272 175.136 174.900 -0.061 0.000 0.996 16 G CA -0.366 44.702 45.100 -0.053 0.000 0.626 16 G HN 0.504 nan 8.290 nan 0.000 0.509 17 E N 0.343 120.506 120.200 -0.060 0.000 2.405 17 E HA 0.474 4.812 4.350 -0.019 0.000 0.253 17 E C 0.376 176.921 176.600 -0.091 0.000 1.257 17 E CA -0.346 56.016 56.400 -0.063 0.000 0.960 17 E CB 0.637 30.308 29.700 -0.049 0.000 1.077 17 E HN 0.342 nan 8.360 nan 0.000 0.512 18 R N -0.141 120.304 120.500 -0.093 0.000 2.343 18 R HA 0.478 4.807 4.340 -0.019 0.000 0.320 18 R C -0.741 175.485 176.300 -0.124 0.000 0.956 18 R CA -0.495 55.531 56.100 -0.123 0.000 0.836 18 R CB 1.621 31.855 30.300 -0.110 0.000 1.151 18 R HN 0.483 nan 8.270 nan 0.000 0.450 19 A N 2.401 125.120 122.820 -0.168 0.000 2.331 19 A HA 0.422 4.730 4.320 -0.019 0.000 0.283 19 A C -0.348 177.124 177.584 -0.186 0.000 1.142 19 A CA -0.154 51.783 52.037 -0.167 0.000 0.812 19 A CB 0.956 19.831 19.000 -0.208 0.000 1.074 19 A HN 0.598 nan 8.150 nan 0.000 0.497 20 T N 3.769 118.238 114.554 -0.141 0.000 2.833 20 T HA 0.531 4.870 4.350 -0.019 0.000 0.297 20 T C -0.583 174.052 174.700 -0.109 0.000 1.015 20 T CA -0.139 61.882 62.100 -0.130 0.000 0.963 20 T CB 0.158 68.978 68.868 -0.079 0.000 0.955 20 T HN 0.469 nan 8.240 nan 0.000 0.449 21 L N 2.223 123.351 121.223 -0.158 0.000 2.333 21 L HA 0.652 4.980 4.340 -0.019 0.000 0.280 21 L C 0.143 177.058 176.870 0.075 0.000 1.004 21 L CA -0.940 53.862 54.840 -0.064 0.000 0.820 21 L CB 1.802 43.786 42.059 -0.125 0.000 1.247 21 L HN 0.481 nan 8.230 nan 0.000 0.416 22 S N 1.191 117.005 115.700 0.190 0.000 2.608 22 S HA 0.556 5.015 4.470 -0.019 0.000 0.291 22 S C -0.662 174.179 174.600 0.401 0.000 1.146 22 S CA -0.529 57.837 58.200 0.277 0.000 1.043 22 S CB 1.983 65.282 63.200 0.166 0.000 1.037 22 S HN 0.738 nan 8.310 nan 0.000 0.520 23 c N 3.216 122.067 118.600 0.418 0.000 2.481 23 c HA 0.655 5.214 4.570 -0.019 0.000 0.324 23 c C -0.624 173.615 174.090 0.249 0.000 1.170 23 c CA -0.639 55.849 56.329 0.266 0.000 1.361 23 c CB 0.639 43.186 42.510 0.061 0.000 1.977 23 c HN 0.995 nan 8.230 nan 0.000 0.459 24 R N 3.887 124.485 120.500 0.164 0.000 2.437 24 R HA 0.721 5.050 4.340 -0.019 0.000 0.310 24 R C -0.443 175.926 176.300 0.115 0.000 0.955 24 R CA -0.151 56.040 56.100 0.152 0.000 0.851 24 R CB 1.662 32.026 30.300 0.107 0.000 1.161 24 R HN 0.915 nan 8.270 nan 0.000 0.446 25 A N 1.942 124.845 122.820 0.140 0.000 2.301 25 A HA 0.234 4.543 4.320 -0.019 0.000 0.312 25 A C 0.912 178.536 177.584 0.067 0.000 1.182 25 A CA -0.498 51.592 52.037 0.088 0.000 0.826 25 A CB 1.110 20.179 19.000 0.115 0.000 1.134 25 A HN 0.914 nan 8.150 nan 0.000 0.501 26 S N 1.241 116.965 115.700 0.039 0.000 2.515 26 S HA 0.048 4.507 4.470 -0.019 0.000 0.231 26 S C 0.584 175.201 174.600 0.029 0.000 0.987 26 S CA 1.021 59.240 58.200 0.031 0.000 0.936 26 S CB -0.178 63.033 63.200 0.019 0.000 0.766 26 S HN 0.760 nan 8.310 nan 0.000 0.528 27 K N 0.666 121.086 120.400 0.034 0.000 2.551 27 K HA 0.330 4.638 4.320 -0.019 0.000 0.269 27 K C -1.164 175.466 176.600 0.051 0.000 0.949 27 K CA -0.459 55.847 56.287 0.032 0.000 0.849 27 K CB 2.017 34.527 32.500 0.017 0.000 1.411 27 K HN 0.051 nan 8.250 nan 0.000 0.432 28 S N 2.364 118.095 115.700 0.052 0.000 2.549 28 S HA 0.147 4.605 4.470 -0.019 0.000 0.286 28 S C 0.918 175.574 174.600 0.094 0.000 1.314 28 S CA -0.380 57.865 58.200 0.076 0.000 1.062 28 S CB -0.164 63.070 63.200 0.058 0.000 0.865 28 S HN 0.505 nan 8.310 nan 0.000 0.498 29 I N 2.359 123.017 120.570 0.147 0.000 3.947 29 I HA 0.364 4.522 4.170 -0.019 0.000 0.327 29 I C 0.641 176.889 176.117 0.217 0.000 1.519 29 I CA -0.407 60.979 61.300 0.143 0.000 1.122 29 I CB -0.329 37.709 38.000 0.063 0.000 1.146 29 I HN 0.721 nan 8.210 nan 0.000 0.442 30 S N 3.497 119.312 115.700 0.192 0.000 3.938 30 S HA -0.354 4.105 4.470 -0.019 0.000 0.624 30 S C 1.271 175.947 174.600 0.125 0.000 2.186 30 S CA 2.441 60.726 58.200 0.142 0.000 4.144 30 S CB -0.940 62.381 63.200 0.201 0.000 0.230 30 S HN 0.868 nan 8.310 nan 0.000 0.755 31 K N 0.485 120.782 120.400 -0.172 0.000 2.404 31 K HA 0.143 4.452 4.320 -0.019 0.000 0.194 31 K C 0.251 176.681 176.600 -0.284 0.000 1.023 31 K CA 0.544 56.719 56.287 -0.187 0.000 1.094 31 K CB -0.197 32.101 32.500 -0.337 0.000 0.841 31 K HN 0.602 nan 8.250 nan 0.000 0.523 32 Y N 1.956 122.192 120.300 -0.106 0.000 2.830 32 Y HA 0.253 4.791 4.550 -0.019 0.000 0.371 32 Y C -0.384 175.017 175.900 -0.831 0.000 1.246 32 Y CA -0.911 56.856 58.100 -0.554 0.000 1.890 32 Y CB 0.119 38.255 38.460 -0.541 0.000 1.995 32 Y HN 0.073 nan 8.280 nan 0.000 0.430 33 L N 1.314 122.244 121.223 -0.487 0.000 2.365 33 L HA 0.926 5.254 4.340 -0.019 0.000 0.273 33 L C -0.600 176.178 176.870 -0.153 0.000 1.000 33 L CA -0.616 53.899 54.840 -0.542 0.000 0.819 33 L CB 1.437 42.748 42.059 -1.247 0.000 1.284 33 L HN 0.248 nan 8.230 nan 0.000 0.418 34 A N 3.294 126.044 122.820 -0.117 0.000 2.356 34 A HA 0.808 5.117 4.320 -0.019 0.000 0.323 34 A C -1.998 175.415 177.584 -0.285 0.000 1.119 34 A CA -0.467 51.528 52.037 -0.071 0.000 0.790 34 A CB 0.786 19.761 19.000 -0.041 0.000 1.273 34 A HN 0.728 nan 8.150 nan 0.000 0.452 35 W N -0.151 121.083 121.300 -0.110 0.000 2.736 35 W HA 0.670 5.319 4.660 -0.020 0.000 0.335 35 W C -1.197 175.226 176.519 -0.161 0.000 1.059 35 W CA 0.017 57.367 57.345 0.008 0.000 1.226 35 W CB 1.583 31.088 29.460 0.076 0.000 1.416 35 W HN 0.618 nan 8.180 nan 0.000 0.505 36 Y N 0.944 121.512 120.300 0.448 0.000 2.536 36 Y HA 0.383 4.922 4.550 -0.019 0.000 0.347 36 Y C -0.116 175.929 175.900 0.241 0.000 1.000 36 Y CA -1.371 56.905 58.100 0.293 0.000 1.051 36 Y CB 2.215 40.836 38.460 0.269 0.000 1.259 36 Y HN 0.282 nan 8.280 nan 0.000 0.468 37 Q N 2.634 122.554 119.800 0.200 0.000 2.316 37 Q HA 0.379 4.707 4.340 -0.019 0.000 0.264 37 Q C -1.538 174.388 176.000 -0.123 0.000 0.987 37 Q CA -0.872 54.816 55.803 -0.192 0.000 0.852 37 Q CB 1.942 30.567 28.738 -0.188 0.000 1.287 37 Q HN 0.818 nan 8.270 nan 0.000 0.448 38 Q N 3.930 123.582 119.800 -0.246 0.000 2.337 38 Q HA 0.330 4.659 4.340 -0.019 0.000 0.264 38 Q C -1.388 174.486 176.000 -0.211 0.000 1.007 38 Q CA -0.513 55.221 55.803 -0.115 0.000 0.727 38 Q CB 1.297 30.070 28.738 0.059 0.000 1.256 38 Q HN 0.504 nan 8.270 nan 0.000 0.467 39 K N 4.207 124.513 120.400 -0.156 0.000 2.154 39 K HA 0.244 4.552 4.320 -0.019 0.000 0.264 39 K C -1.856 174.715 176.600 -0.049 0.000 1.008 39 K CA -1.639 54.566 56.287 -0.135 0.000 0.937 39 K CB 0.509 32.983 32.500 -0.042 0.000 1.002 39 K HN 0.406 nan 8.250 nan 0.000 0.469 40 P HA -0.283 nan 4.420 nan 0.000 0.240 40 P C 0.561 177.880 177.300 0.033 0.000 0.765 40 P CA 1.627 64.766 63.100 0.065 0.000 1.100 40 P CB -0.090 31.689 31.700 0.131 0.000 0.753 41 G N -0.634 108.185 108.800 0.032 0.000 4.464 41 G HA2 0.313 4.262 3.960 -0.019 0.000 0.297 41 G HA3 0.313 4.262 3.960 -0.019 0.000 0.297 41 G C -0.252 174.650 174.900 0.002 0.000 1.342 41 G CA 0.048 45.156 45.100 0.014 0.000 1.335 41 G HN 0.286 nan 8.290 nan 0.000 0.609 42 Q N -0.190 119.607 119.800 -0.006 0.000 2.495 42 Q HA 0.704 5.032 4.340 -0.019 0.000 0.287 42 Q C -0.324 175.662 176.000 -0.024 0.000 1.078 42 Q CA -0.890 54.906 55.803 -0.011 0.000 0.793 42 Q CB 2.410 31.144 28.738 -0.006 0.000 1.459 42 Q HN 0.336 nan 8.270 nan 0.000 0.422 43 A N 2.207 125.013 122.820 -0.024 0.000 2.386 43 A HA 0.522 4.831 4.320 -0.019 0.000 0.248 43 A C -2.333 175.240 177.584 -0.017 0.000 1.082 43 A CA -1.036 50.980 52.037 -0.035 0.000 0.789 43 A CB -0.303 18.679 19.000 -0.030 0.000 1.025 43 A HN 0.485 nan 8.150 nan 0.000 0.490 44 P HA 0.186 nan 4.420 nan 0.000 0.266 44 P C -0.470 176.911 177.300 0.135 0.000 1.195 44 P CA 0.141 63.272 63.100 0.051 0.000 0.768 44 P CB 0.376 32.048 31.700 -0.046 0.000 0.838 45 R N 3.308 123.902 120.500 0.156 0.000 2.343 45 R HA 0.416 4.745 4.340 -0.019 0.000 0.320 45 R C -0.789 175.606 176.300 0.159 0.000 0.956 45 R CA -0.997 55.175 56.100 0.120 0.000 0.836 45 R CB 0.359 30.671 30.300 0.020 0.000 1.151 45 R HN 0.383 nan 8.270 nan 0.000 0.450 46 L N 5.899 127.194 121.223 0.121 0.000 2.418 46 L HA 0.154 4.482 4.340 -0.019 0.000 0.274 46 L C 0.014 176.823 176.870 -0.101 0.000 1.135 46 L CA 0.312 55.086 54.840 -0.110 0.000 0.870 46 L CB 0.733 42.701 42.059 -0.151 0.000 1.154 46 L HN 0.848 nan 8.230 nan 0.000 0.462 47 L N 5.005 126.161 121.223 -0.112 0.000 2.265 47 L HA 0.306 4.635 4.340 -0.019 0.000 0.195 47 L C 0.119 176.975 176.870 -0.023 0.000 1.083 47 L CA 0.287 55.063 54.840 -0.107 0.000 0.798 47 L CB 0.088 42.099 42.059 -0.081 0.000 0.989 47 L HN 0.494 nan 8.230 nan 0.000 0.472 48 I N -1.469 119.137 120.570 0.059 0.000 2.730 48 I HA 0.294 4.452 4.170 -0.019 0.000 0.298 48 I C -1.134 175.062 176.117 0.131 0.000 1.089 48 I CA -0.639 60.715 61.300 0.089 0.000 1.041 48 I CB 2.379 40.492 38.000 0.188 0.000 1.235 48 I HN -0.015 nan 8.210 nan 0.000 0.423 49 Y N 1.281 121.609 120.300 0.047 0.000 2.581 49 Y HA 0.637 5.175 4.550 -0.019 0.000 0.345 49 Y C 0.343 176.343 175.900 0.166 0.000 1.036 49 Y CA -1.599 56.535 58.100 0.057 0.000 1.042 49 Y CB 1.493 39.894 38.460 -0.099 0.000 1.289 49 Y HN 0.482 nan 8.280 nan 0.000 0.471 50 S N 1.420 117.434 115.700 0.523 0.000 3.549 50 S HA -0.103 4.355 4.470 -0.019 0.000 0.366 50 S C 1.279 175.914 174.600 0.058 0.000 1.012 50 S CA 1.623 59.975 58.200 0.254 0.000 1.141 50 S CB -1.777 61.570 63.200 0.245 0.000 0.910 50 S HN 2.287 nan 8.310 nan 0.000 0.471 51 G N -0.074 108.803 108.800 0.128 0.000 2.458 51 G HA2 -0.394 3.554 3.960 -0.019 0.000 0.237 51 G HA3 -0.394 3.554 3.960 -0.019 0.000 0.237 51 G C 0.769 175.798 174.900 0.215 0.000 1.113 51 G CA 1.209 46.461 45.100 0.253 0.000 0.655 51 G HN 2.046 nan 8.290 nan 0.000 0.513 52 S N -1.658 114.076 115.700 0.057 0.000 2.760 52 S HA 0.322 4.781 4.470 -0.019 0.000 0.263 52 S C 0.316 174.859 174.600 -0.095 0.000 1.007 52 S CA 1.183 59.389 58.200 0.010 0.000 1.358 52 S CB 0.356 63.564 63.200 0.015 0.000 1.228 52 S HN 0.803 nan 8.310 nan 0.000 0.684 53 T N 4.057 118.460 114.554 -0.251 0.000 2.752 53 T HA 0.427 4.766 4.350 -0.019 0.000 0.295 53 T C -0.388 174.110 174.700 -0.338 0.000 0.923 53 T CA -0.126 61.733 62.100 -0.402 0.000 1.112 53 T CB 0.653 69.028 68.868 -0.821 0.000 0.884 53 T HN 0.365 nan 8.240 nan 0.000 0.525 54 L N 4.502 125.634 121.223 -0.152 0.000 2.418 54 L HA 0.297 4.626 4.340 -0.019 0.000 0.274 54 L C 0.312 177.166 176.870 -0.026 0.000 1.135 54 L CA -0.184 54.620 54.840 -0.061 0.000 0.870 54 L CB 0.764 42.818 42.059 -0.008 0.000 1.154 54 L HN 0.585 nan 8.230 nan 0.000 0.462 55 Q N 3.450 123.265 119.800 0.026 0.000 2.327 55 Q HA 0.212 4.541 4.340 -0.019 0.000 0.254 55 Q C 0.129 176.166 176.000 0.062 0.000 0.952 55 Q CA 0.257 56.129 55.803 0.114 0.000 0.884 55 Q CB 1.131 29.960 28.738 0.151 0.000 1.224 55 Q HN 0.755 nan 8.270 nan 0.000 0.422 56 S N 2.830 118.576 115.700 0.076 0.000 3.799 56 S HA 0.095 4.553 4.470 -0.019 0.000 0.454 56 S C 0.920 175.533 174.600 0.022 0.000 1.130 56 S CA 1.499 59.725 58.200 0.044 0.000 0.966 56 S CB -1.136 62.089 63.200 0.041 0.000 0.680 56 S HN 1.239 nan 8.310 nan 0.000 0.496 57 G N 3.880 112.689 108.800 0.016 0.000 2.238 57 G HA2 -0.172 3.776 3.960 -0.019 0.000 0.217 57 G HA3 -0.172 3.776 3.960 -0.019 0.000 0.217 57 G C -0.032 174.866 174.900 -0.003 0.000 0.996 57 G CA -0.021 45.082 45.100 0.005 0.000 0.632 57 G HN 0.673 nan 8.290 nan 0.000 0.503 58 I N 2.721 123.285 120.570 -0.009 0.000 2.377 58 I HA 0.418 4.577 4.170 -0.019 0.000 0.293 58 I C -1.786 174.363 176.117 0.053 0.000 0.987 58 I CA -2.973 58.307 61.300 -0.033 0.000 1.185 58 I CB 0.724 38.659 38.000 -0.109 0.000 1.341 58 I HN -0.088 nan 8.210 nan 0.000 0.455 59 P HA 0.130 nan 4.420 nan 0.000 0.269 59 P C 0.436 177.865 177.300 0.214 0.000 1.215 59 P CA -0.336 62.870 63.100 0.176 0.000 0.780 59 P CB 0.747 32.581 31.700 0.223 0.000 0.898 60 A N 2.845 125.736 122.820 0.118 0.000 2.248 60 A HA -0.143 4.165 4.320 -0.019 0.000 0.210 60 A C 1.837 179.454 177.584 0.055 0.000 1.174 60 A CA 0.672 52.758 52.037 0.082 0.000 0.750 60 A CB -0.848 18.175 19.000 0.037 0.000 0.780 60 A HN 0.660 nan 8.150 nan 0.000 0.478 61 R N -1.783 118.740 120.500 0.039 0.000 2.276 61 R HA 0.133 4.461 4.340 -0.019 0.000 0.203 61 R C -0.538 175.611 176.300 -0.250 0.000 1.017 61 R CA 0.101 56.126 56.100 -0.125 0.000 1.010 61 R CB -0.395 29.787 30.300 -0.198 0.000 0.900 61 R HN 0.349 nan 8.270 nan 0.000 0.469 62 F N 1.975 121.890 119.950 -0.059 0.000 2.396 62 F HA 0.313 4.828 4.527 -0.019 0.000 0.343 62 F C 0.609 176.352 175.800 -0.095 0.000 1.104 62 F CA -0.244 57.702 58.000 -0.090 0.000 1.161 62 F CB 1.546 40.511 39.000 -0.058 0.000 1.146 62 F HN 0.078 nan 8.300 nan 0.000 0.522 63 S N 1.158 116.866 115.700 0.013 0.000 2.596 63 S HA 0.934 5.392 4.470 -0.019 0.000 0.270 63 S C -0.768 173.787 174.600 -0.075 0.000 1.155 63 S CA -0.816 57.372 58.200 -0.020 0.000 0.827 63 S CB 1.728 64.908 63.200 -0.035 0.000 1.130 63 S HN 0.946 nan 8.310 nan 0.000 0.467 64 G N 0.049 108.831 108.800 -0.029 0.000 2.619 64 G HA2 0.776 4.725 3.960 -0.019 0.000 0.296 64 G HA3 0.776 4.725 3.960 -0.019 0.000 0.296 64 G C -0.824 174.113 174.900 0.063 0.000 1.334 64 G CA -0.362 44.746 45.100 0.014 0.000 0.934 64 G HN 1.639 nan 8.290 nan 0.000 0.476 65 S N -1.164 114.605 115.700 0.115 0.000 2.671 65 S HA 0.959 5.418 4.470 -0.019 0.000 0.277 65 S C 0.019 174.668 174.600 0.082 0.000 1.165 65 S CA 0.051 58.292 58.200 0.068 0.000 0.822 65 S CB 1.593 64.796 63.200 0.005 0.000 1.150 65 S HN 2.711 nan 8.310 nan 0.000 0.479 66 G N -0.109 108.645 108.800 -0.077 0.000 2.541 66 G HA2 0.445 4.394 3.960 -0.019 0.000 0.686 66 G HA3 0.445 4.394 3.960 -0.019 0.000 0.686 66 G C -0.501 174.055 174.900 -0.574 0.000 1.286 66 G CA 0.132 45.007 45.100 -0.374 0.000 0.894 66 G HN 2.460 nan 8.290 nan 0.000 0.575 67 S N -1.130 114.009 115.700 -0.936 0.000 2.595 67 S HA 0.916 5.374 4.470 -0.019 0.000 0.270 67 S C 1.198 175.500 174.600 -0.497 0.000 1.145 67 S CA 0.717 58.577 58.200 -0.566 0.000 0.825 67 S CB 1.231 64.304 63.200 -0.212 0.000 1.107 67 S HN 3.161 nan 8.310 nan 0.000 0.461 68 G N 1.631 110.386 108.800 -0.074 0.000 3.274 68 G HA2 -0.348 3.601 3.960 -0.019 0.000 0.313 68 G HA3 -0.348 3.601 3.960 -0.019 0.000 0.313 68 G C 0.916 175.877 174.900 0.102 0.000 1.295 68 G CA 1.099 46.211 45.100 0.019 0.000 1.004 68 G HN 1.630 nan 8.290 nan 0.000 0.614 69 T N 1.449 115.996 114.554 -0.013 0.000 3.015 69 T HA 0.303 4.641 4.350 -0.019 0.000 0.250 69 T C 0.101 174.849 174.700 0.080 0.000 1.057 69 T CA 1.103 63.242 62.100 0.066 0.000 1.066 69 T CB 0.072 68.956 68.868 0.028 0.000 0.959 69 T HN 0.541 nan 8.240 nan 0.000 0.488 70 D N 0.150 120.450 120.400 -0.167 0.000 2.787 70 D HA 0.486 5.115 4.640 -0.019 0.000 0.246 70 D C -1.451 174.606 176.300 -0.406 0.000 1.150 70 D CA -0.306 53.627 54.000 -0.111 0.000 0.864 70 D CB 2.164 42.921 40.800 -0.072 0.000 1.481 70 D HN 0.108 nan 8.370 nan 0.000 0.509 71 F N 0.099 120.125 119.950 0.126 0.000 2.601 71 F HA 0.365 4.880 4.527 -0.019 0.000 0.309 71 F C -0.065 175.923 175.800 0.313 0.000 1.089 71 F CA -0.481 57.650 58.000 0.217 0.000 0.940 71 F CB 2.599 41.742 39.000 0.238 0.000 1.273 71 F HN -0.044 nan 8.300 nan 0.000 0.450 72 T N 3.366 118.180 114.554 0.434 0.000 2.928 72 T HA 0.481 4.820 4.350 -0.019 0.000 0.296 72 T C -1.440 173.230 174.700 -0.050 0.000 1.000 72 T CA -0.465 61.755 62.100 0.199 0.000 0.989 72 T CB 1.629 70.534 68.868 0.063 0.000 1.005 72 T HN 0.444 nan 8.240 nan 0.000 0.442 73 L N 3.032 123.931 121.223 -0.540 0.000 2.289 73 L HA 0.722 5.051 4.340 -0.019 0.000 0.285 73 L C -0.243 176.328 176.870 -0.499 0.000 1.049 73 L CA 0.383 54.675 54.840 -0.912 0.000 0.804 73 L CB 1.345 42.217 42.059 -1.978 0.000 1.195 73 L HN 0.612 nan 8.230 nan 0.000 0.428 74 T N 6.474 120.818 114.554 -0.350 0.000 2.807 74 T HA 0.623 4.962 4.350 -0.019 0.000 0.279 74 T C -0.452 174.064 174.700 -0.307 0.000 0.993 74 T CA -0.204 61.733 62.100 -0.271 0.000 0.970 74 T CB 0.696 69.455 68.868 -0.181 0.000 0.950 74 T HN 0.449 nan 8.240 nan 0.000 0.441 75 I N 2.539 122.890 120.570 -0.365 0.000 2.382 75 I HA 0.318 4.477 4.170 -0.019 0.000 0.286 75 I C 0.915 176.801 176.117 -0.385 0.000 1.002 75 I CA -0.500 60.487 61.300 -0.522 0.000 1.135 75 I CB 1.921 39.550 38.000 -0.618 0.000 1.288 75 I HN 0.556 nan 8.210 nan 0.000 0.448 76 S N 2.478 117.958 115.700 -0.367 0.000 2.427 76 S HA 0.067 4.526 4.470 -0.019 0.000 0.224 76 S C 0.885 175.375 174.600 -0.183 0.000 1.047 76 S CA 0.582 58.645 58.200 -0.228 0.000 0.953 76 S CB 0.260 63.355 63.200 -0.174 0.000 0.824 76 S HN 0.631 nan 8.310 nan 0.000 0.502 77 S N 2.072 117.655 115.700 -0.195 0.000 2.150 77 S HA 0.433 4.892 4.470 -0.019 0.000 0.171 77 S C -0.367 174.159 174.600 -0.125 0.000 1.620 77 S CA -0.398 57.724 58.200 -0.129 0.000 1.190 77 S CB 0.231 63.376 63.200 -0.093 0.000 1.102 77 S HN 0.293 nan 8.310 nan 0.000 0.464 78 L N 2.853 124.002 121.223 -0.123 0.000 2.667 78 L HA -0.004 4.325 4.340 -0.019 0.000 0.278 78 L C 0.787 177.624 176.870 -0.055 0.000 1.217 78 L CA 0.655 55.437 54.840 -0.096 0.000 0.935 78 L CB 0.048 42.064 42.059 -0.071 0.000 1.193 78 L HN 0.498 nan 8.230 nan 0.000 0.493 79 E N 4.975 125.157 120.200 -0.030 0.000 2.232 79 E HA 0.247 4.586 4.350 -0.019 0.000 0.264 79 E C -1.680 174.934 176.600 0.022 0.000 0.973 79 E CA -1.738 54.660 56.400 -0.004 0.000 0.849 79 E CB 1.372 31.080 29.700 0.014 0.000 1.198 79 E HN 0.295 nan 8.360 nan 0.000 0.407 80 P HA -0.175 nan 4.420 nan 0.000 0.217 80 P C 0.303 177.651 177.300 0.080 0.000 1.148 80 P CA 1.168 64.278 63.100 0.017 0.000 0.828 80 P CB 0.256 31.941 31.700 -0.024 0.000 0.783 81 E N -0.703 119.551 120.200 0.089 0.000 2.401 81 E HA -0.139 4.200 4.350 -0.019 0.000 0.199 81 E C 1.196 177.914 176.600 0.196 0.000 1.023 81 E CA 0.836 57.316 56.400 0.133 0.000 0.859 81 E CB -0.964 28.804 29.700 0.113 0.000 0.780 81 E HN 0.319 nan 8.360 nan 0.000 0.523 82 D N -0.411 120.112 120.400 0.204 0.000 2.363 82 D HA -0.070 4.559 4.640 -0.019 0.000 0.220 82 D C 0.062 176.555 176.300 0.321 0.000 0.994 82 D CA 0.024 54.191 54.000 0.279 0.000 0.890 82 D CB -0.298 40.607 40.800 0.174 0.000 0.906 82 D HN 0.165 nan 8.370 nan 0.000 0.530 83 F N 1.800 121.831 119.950 0.135 0.000 2.602 83 F HA 0.270 4.785 4.527 -0.020 0.000 0.385 83 F C 0.143 175.995 175.800 0.087 0.000 1.063 83 F CA -0.372 57.696 58.000 0.113 0.000 1.233 83 F CB 0.234 39.258 39.000 0.039 0.000 1.067 83 F HN -0.019 nan 8.300 nan 0.000 0.564 84 A N 4.304 126.654 122.820 -0.782 0.000 2.452 84 A HA 0.543 4.852 4.320 -0.019 0.000 0.294 84 A C -1.792 175.442 177.584 -0.583 0.000 1.010 84 A CA -0.657 50.856 52.037 -0.873 0.000 0.613 84 A CB 0.194 18.740 19.000 -0.758 0.000 1.363 84 A HN 0.684 nan 8.150 nan 0.000 0.463 85 V N 0.794 120.387 119.914 -0.534 0.000 2.465 85 V HA 0.487 4.596 4.120 -0.019 0.000 0.279 85 V C -1.091 174.660 176.094 -0.571 0.000 1.045 85 V CA -0.018 62.035 62.300 -0.412 0.000 0.938 85 V CB 0.722 32.325 31.823 -0.366 0.000 0.986 85 V HN 0.655 nan 8.190 nan 0.000 0.467 86 Y N 3.978 124.124 120.300 -0.256 0.000 2.328 86 Y HA 0.579 5.118 4.550 -0.018 0.000 0.337 86 Y C -0.412 175.450 175.900 -0.064 0.000 0.966 86 Y CA -0.605 57.473 58.100 -0.037 0.000 1.136 86 Y CB 1.231 39.763 38.460 0.120 0.000 1.170 86 Y HN 0.532 nan 8.280 nan 0.000 0.470 87 Y N 2.181 122.749 120.300 0.446 0.000 2.360 87 Y HA 0.497 5.035 4.550 -0.019 0.000 0.337 87 Y C 0.465 176.565 175.900 0.334 0.000 1.039 87 Y CA -1.238 57.081 58.100 0.366 0.000 1.109 87 Y CB 1.092 39.733 38.460 0.301 0.000 1.201 87 Y HN 0.697 nan 8.280 nan 0.000 0.458 88 c N 1.944 120.614 118.600 0.115 0.000 2.362 88 c HA 0.739 5.298 4.570 -0.019 0.000 0.363 88 c C -0.470 173.546 174.090 -0.123 0.000 1.220 88 c CA -0.634 55.435 56.329 -0.434 0.000 2.379 88 c CB 1.223 43.070 42.510 -1.105 0.000 2.351 88 c HN 0.872 nan 8.230 nan 0.000 0.582 89 Q N 1.450 121.089 119.800 -0.268 0.000 2.313 89 Q HA 0.284 4.613 4.340 -0.019 0.000 0.255 89 Q C -1.402 174.427 176.000 -0.285 0.000 0.944 89 Q CA -0.010 55.577 55.803 -0.359 0.000 0.881 89 Q CB 1.951 30.398 28.738 -0.485 0.000 1.375 89 Q HN 0.997 nan 8.270 nan 0.000 0.422 90 Q N 2.388 122.023 119.800 -0.275 0.000 2.313 90 Q HA 0.150 4.479 4.340 -0.019 0.000 0.266 90 Q C -0.450 175.536 176.000 -0.024 0.000 0.989 90 Q CA 0.597 56.280 55.803 -0.200 0.000 0.890 90 Q CB 0.165 28.805 28.738 -0.164 0.000 1.200 90 Q HN 0.688 nan 8.270 nan 0.000 0.396 91 H N 0.209 119.288 119.070 0.015 0.000 2.481 91 H HA 0.400 4.944 4.556 -0.019 0.000 0.273 91 H C -0.207 175.198 175.328 0.128 0.000 1.145 91 H CA -0.556 55.543 56.048 0.085 0.000 0.964 91 H CB 0.117 29.871 29.762 -0.013 0.000 1.722 91 H HN 0.723 nan 8.280 nan 0.000 0.573 92 N N 0.916 119.645 118.700 0.049 0.000 2.439 92 N HA 0.016 4.745 4.740 -0.019 0.000 0.176 92 N C -0.189 175.344 175.510 0.039 0.000 1.029 92 N CA 0.368 53.408 53.050 -0.016 0.000 0.886 92 N CB 0.788 39.286 38.487 0.018 0.000 1.057 92 N HN 0.599 nan 8.380 nan 0.000 0.437 93 E N -0.769 119.443 120.200 0.020 0.000 2.321 93 E HA 0.062 4.400 4.350 -0.019 0.000 0.281 93 E C -1.641 174.676 176.600 -0.471 0.000 0.910 93 E CA -0.705 55.622 56.400 -0.122 0.000 0.770 93 E CB 0.756 30.407 29.700 -0.081 0.000 1.225 93 E HN 0.139 nan 8.360 nan 0.000 0.417 94 Y N 5.565 125.495 120.300 -0.618 0.000 2.511 94 Y HA 0.257 4.795 4.550 -0.019 0.000 0.332 94 Y C -2.071 173.591 175.900 -0.397 0.000 1.177 94 Y CA -1.024 56.633 58.100 -0.738 0.000 1.422 94 Y CB 0.664 38.899 38.460 -0.376 0.000 1.271 94 Y HN 0.351 nan 8.280 nan 0.000 0.550 95 P HA 0.134 nan 4.420 nan 0.000 0.282 95 P C -1.710 175.188 177.300 -0.670 0.000 1.249 95 P CA -0.127 62.342 63.100 -1.053 0.000 0.806 95 P CB 0.586 31.785 31.700 -0.835 0.000 0.984 96 Y N 0.583 120.766 120.300 -0.195 0.000 2.377 96 Y HA 0.385 4.924 4.550 -0.019 0.000 0.330 96 Y C 1.522 177.323 175.900 -0.165 0.000 1.108 96 Y CA 0.350 58.357 58.100 -0.154 0.000 1.308 96 Y CB 0.362 38.755 38.460 -0.110 0.000 1.216 96 Y HN 0.344 nan 8.280 nan 0.000 0.518 97 T N -0.247 114.237 114.554 -0.117 0.000 2.896 97 T HA 0.746 5.084 4.350 -0.019 0.000 0.297 97 T C -1.087 173.447 174.700 -0.277 0.000 1.108 97 T CA -1.003 61.043 62.100 -0.089 0.000 1.004 97 T CB 1.470 70.305 68.868 -0.055 0.000 1.159 97 T HN 0.268 nan 8.240 nan 0.000 0.499 98 F N -0.116 119.811 119.950 -0.039 0.000 2.556 98 F HA 0.734 5.250 4.527 -0.018 0.000 0.327 98 F C 1.112 176.916 175.800 0.007 0.000 1.059 98 F CA -0.616 57.363 58.000 -0.035 0.000 0.953 98 F CB 1.853 40.786 39.000 -0.112 0.000 1.227 98 F HN 1.024 nan 8.300 nan 0.000 0.478 99 G N 0.166 109.117 108.800 0.251 0.000 2.580 99 G HA2 0.269 4.218 3.960 -0.019 0.000 0.278 99 G HA3 0.269 4.218 3.960 -0.019 0.000 0.278 99 G C 0.116 175.210 174.900 0.322 0.000 1.212 99 G CA -0.399 44.830 45.100 0.214 0.000 0.939 99 G HN 0.528 nan 8.290 nan 0.000 0.513 100 Q N -0.381 119.567 119.800 0.246 0.000 2.425 100 Q HA 0.216 4.545 4.340 -0.019 0.000 0.204 100 Q C 1.204 177.373 176.000 0.281 0.000 0.933 100 Q CA 0.764 56.720 55.803 0.255 0.000 0.939 100 Q CB 0.325 29.154 28.738 0.151 0.000 1.044 100 Q HN 1.153 nan 8.270 nan 0.000 0.513 101 G N 0.403 109.320 108.800 0.195 0.000 2.663 101 G HA2 -0.142 3.807 3.960 -0.019 0.000 0.686 101 G HA3 -0.142 3.807 3.960 -0.019 0.000 0.686 101 G C -0.797 174.097 174.900 -0.009 0.000 1.246 101 G CA -0.592 44.432 45.100 -0.126 0.000 0.795 101 G HN 0.036 nan 8.290 nan 0.000 0.627 102 T N 1.088 115.637 114.554 -0.009 0.000 2.841 102 T HA 0.560 4.899 4.350 -0.019 0.000 0.285 102 T C 0.075 174.812 174.700 0.062 0.000 0.991 102 T CA -0.577 61.564 62.100 0.068 0.000 0.966 102 T CB 1.745 70.690 68.868 0.127 0.000 0.962 102 T HN 0.676 nan 8.240 nan 0.000 0.438 103 K N 3.119 123.556 120.400 0.062 0.000 2.253 103 K HA 0.498 4.807 4.320 -0.019 0.000 0.277 103 K C -0.933 175.752 176.600 0.141 0.000 1.053 103 K CA -0.776 55.556 56.287 0.074 0.000 0.892 103 K CB 0.471 33.019 32.500 0.080 0.000 1.102 103 K HN 0.318 nan 8.250 nan 0.000 0.469 104 L N 4.217 125.550 121.223 0.183 0.000 2.272 104 L HA 0.317 4.645 4.340 -0.019 0.000 0.289 104 L C -0.500 176.567 176.870 0.329 0.000 1.032 104 L CA 0.063 55.034 54.840 0.218 0.000 0.810 104 L CB 1.266 43.455 42.059 0.217 0.000 1.205 104 L HN 0.667 nan 8.230 nan 0.000 0.422 105 E N 5.131 125.515 120.200 0.307 0.000 2.266 105 E HA 0.336 4.675 4.350 -0.019 0.000 0.277 105 E C -1.130 175.617 176.600 0.244 0.000 1.018 105 E CA -0.756 55.856 56.400 0.354 0.000 0.840 105 E CB 1.052 30.951 29.700 0.331 0.000 1.082 105 E HN 0.559 nan 8.360 nan 0.000 0.395 106 I N 4.397 125.083 120.570 0.193 0.000 2.328 106 I HA 0.221 4.380 4.170 -0.019 0.000 0.287 106 I C 0.348 176.451 176.117 -0.024 0.000 1.012 106 I CA -0.590 60.756 61.300 0.077 0.000 1.195 106 I CB 0.894 38.922 38.000 0.047 0.000 1.350 106 I HN 0.437 nan 8.210 nan 0.000 0.464 107 K N 6.480 126.864 120.400 -0.028 0.000 2.414 107 K HA 0.243 4.551 4.320 -0.019 0.000 0.272 107 K C 0.134 176.481 176.600 -0.421 0.000 0.993 107 K CA -0.069 56.104 56.287 -0.189 0.000 0.964 107 K CB 0.703 33.199 32.500 -0.008 0.000 0.925 107 K HN 0.651 nan 8.250 nan 0.000 0.487 108 R N -1.138 118.879 120.500 -0.805 0.000 2.831 108 R HA 0.275 4.604 4.340 -0.019 0.000 0.266 108 R C -0.916 175.188 176.300 -0.326 0.000 1.051 108 R CA -0.988 54.819 56.100 -0.489 0.000 0.943 108 R CB 0.081 30.112 30.300 -0.448 0.000 1.228 108 R HN 0.592 nan 8.270 nan 0.000 0.467 109 T N -0.862 113.611 114.554 -0.134 0.000 2.937 109 T HA 0.198 4.536 4.350 -0.019 0.000 0.316 109 T C 0.646 175.393 174.700 0.079 0.000 1.079 109 T CA -0.752 61.341 62.100 -0.013 0.000 1.131 109 T CB 0.508 69.376 68.868 0.001 0.000 1.000 109 T HN 0.362 nan 8.240 nan 0.000 0.549 110 V N 2.089 122.100 119.914 0.161 0.000 2.720 110 V HA 0.396 4.504 4.120 -0.019 0.000 0.307 110 V C 0.797 177.024 176.094 0.220 0.000 1.071 110 V CA 0.387 62.835 62.300 0.247 0.000 1.199 110 V CB -0.442 31.478 31.823 0.162 0.000 0.900 110 V HN 1.270 nan 8.190 nan 0.000 0.494 111 A N 4.537 127.548 122.820 0.319 0.000 2.381 111 A HA 0.842 5.150 4.320 -0.019 0.000 0.299 111 A C -0.105 177.684 177.584 0.341 0.000 1.049 111 A CA -0.191 52.002 52.037 0.259 0.000 0.715 111 A CB 1.436 20.558 19.000 0.203 0.000 1.222 111 A HN 1.338 nan 8.150 nan 0.000 0.428 112 A N 3.714 126.679 122.820 0.242 0.000 2.340 112 A HA 0.761 5.070 4.320 -0.019 0.000 0.268 112 A C -2.403 175.217 177.584 0.061 0.000 1.100 112 A CA -1.440 50.720 52.037 0.206 0.000 0.803 112 A CB -0.155 18.935 19.000 0.150 0.000 1.043 112 A HN 0.582 nan 8.150 nan 0.000 0.488 113 P HA 0.204 nan 4.420 nan 0.000 0.281 113 P C -0.449 176.810 177.300 -0.068 0.000 1.252 113 P CA -0.155 62.918 63.100 -0.046 0.000 0.778 113 P CB 1.004 32.548 31.700 -0.260 0.000 0.895 114 S N 1.589 117.278 115.700 -0.018 0.000 2.533 114 S HA 0.192 4.651 4.470 -0.019 0.000 0.282 114 S C 0.312 174.745 174.600 -0.279 0.000 1.304 114 S CA -0.404 57.692 58.200 -0.173 0.000 1.063 114 S CB 0.291 63.450 63.200 -0.069 0.000 0.881 114 S HN 0.470 nan 8.310 nan 0.000 0.493 115 V N 5.295 124.907 119.914 -0.503 0.000 2.495 115 V HA 0.794 4.902 4.120 -0.019 0.000 0.298 115 V C -1.569 174.155 176.094 -0.616 0.000 1.031 115 V CA -0.684 61.388 62.300 -0.379 0.000 0.871 115 V CB 0.852 32.540 31.823 -0.225 0.000 0.988 115 V HN 0.708 nan 8.190 nan 0.000 0.432 116 F N 5.848 125.765 119.950 -0.055 0.000 2.577 116 F HA 0.678 5.195 4.527 -0.017 0.000 0.318 116 F C -0.161 175.530 175.800 -0.182 0.000 1.065 116 F CA -0.793 57.115 58.000 -0.153 0.000 0.929 116 F CB 2.009 40.898 39.000 -0.185 0.000 1.237 116 F HN 0.482 nan 8.300 nan 0.000 0.468 117 I N 1.339 121.822 120.570 -0.144 0.000 2.689 117 I HA 0.614 4.773 4.170 -0.019 0.000 0.299 117 I C -1.810 174.053 176.117 -0.422 0.000 1.059 117 I CA -0.745 60.518 61.300 -0.063 0.000 1.055 117 I CB 1.779 39.887 38.000 0.181 0.000 1.243 117 I HN 0.467 nan 8.210 nan 0.000 0.425 118 F N 6.846 126.840 119.950 0.074 0.000 2.536 118 F HA 0.534 5.054 4.527 -0.012 0.000 0.322 118 F C -2.310 173.367 175.800 -0.205 0.000 1.144 118 F CA -1.980 55.971 58.000 -0.083 0.000 0.924 118 F CB 1.412 40.393 39.000 -0.032 0.000 1.181 118 F HN 0.225 nan 8.300 nan 0.000 0.438 119 P HA 0.293 nan 4.420 nan 0.000 0.276 119 P C -2.651 174.527 177.300 -0.203 0.000 1.261 119 P CA -1.645 61.172 63.100 -0.470 0.000 0.800 119 P CB 0.041 31.303 31.700 -0.729 0.000 1.066 120 P HA 0.050 nan 4.420 nan 0.000 0.269 120 P C -0.068 177.130 177.300 -0.171 0.000 1.215 120 P CA 0.004 62.945 63.100 -0.265 0.000 0.780 120 P CB 0.044 31.462 31.700 -0.470 0.000 0.898 121 S N 0.805 116.433 115.700 -0.120 0.000 2.572 121 S HA 0.046 4.505 4.470 -0.019 0.000 0.279 121 S C 0.814 175.371 174.600 -0.071 0.000 1.341 121 S CA -0.298 57.856 58.200 -0.077 0.000 1.043 121 S CB 0.228 63.390 63.200 -0.064 0.000 0.887 121 S HN 0.334 nan 8.310 nan 0.000 0.516 122 D N 1.449 121.829 120.400 -0.034 0.000 2.158 122 D HA -0.187 4.441 4.640 -0.019 0.000 0.197 122 D C 1.639 177.925 176.300 -0.023 0.000 0.995 122 D CA 1.770 55.762 54.000 -0.013 0.000 0.846 122 D CB -0.299 40.506 40.800 0.007 0.000 0.941 122 D HN 0.927 nan 8.370 nan 0.000 0.456 123 E N 0.348 120.530 120.200 -0.030 0.000 2.153 123 E HA -0.212 4.127 4.350 -0.019 0.000 0.194 123 E C 1.982 178.558 176.600 -0.039 0.000 0.988 123 E CA 0.832 57.214 56.400 -0.030 0.000 0.811 123 E CB 0.071 29.753 29.700 -0.031 0.000 0.746 123 E HN 0.278 nan 8.360 nan 0.000 0.466 124 Q N 0.076 119.842 119.800 -0.058 0.000 2.187 124 Q HA -0.080 4.249 4.340 -0.019 0.000 0.199 124 Q C 2.279 178.240 176.000 -0.065 0.000 0.957 124 Q CA 0.419 56.182 55.803 -0.067 0.000 0.857 124 Q CB 0.122 28.805 28.738 -0.092 0.000 0.929 124 Q HN 0.366 nan 8.270 nan 0.000 0.453 125 L N 0.656 121.839 121.223 -0.067 0.000 2.083 125 L HA -0.185 4.143 4.340 -0.019 0.000 0.209 125 L C 2.365 179.227 176.870 -0.013 0.000 1.083 125 L CA 1.216 56.030 54.840 -0.044 0.000 0.752 125 L CB -0.249 41.798 42.059 -0.020 0.000 0.899 125 L HN 0.117 nan 8.230 nan 0.000 0.433 126 K N -0.270 120.123 120.400 -0.011 0.000 2.360 126 K HA -0.136 4.172 4.320 -0.019 0.000 0.201 126 K C 1.664 178.259 176.600 -0.007 0.000 1.046 126 K CA 1.473 57.758 56.287 -0.004 0.000 0.940 126 K CB -0.047 32.450 32.500 -0.005 0.000 0.748 126 K HN 0.395 nan 8.250 nan 0.000 0.465 127 S N -1.796 113.896 115.700 -0.015 0.000 2.593 127 S HA 0.229 4.688 4.470 -0.019 0.000 0.236 127 S C 0.979 175.571 174.600 -0.014 0.000 0.991 127 S CA 0.050 58.241 58.200 -0.015 0.000 0.963 127 S CB 0.969 64.157 63.200 -0.020 0.000 0.865 127 S HN 0.342 nan 8.310 nan 0.000 0.488 128 G N 0.395 109.189 108.800 -0.010 0.000 2.141 128 G HA2 -0.201 3.748 3.960 -0.019 0.000 0.242 128 G HA3 -0.201 3.748 3.960 -0.019 0.000 0.242 128 G C 0.071 174.965 174.900 -0.011 0.000 0.982 128 G CA 0.212 45.310 45.100 -0.003 0.000 0.662 128 G HN 0.664 nan 8.290 nan 0.000 0.527 129 T N -0.025 114.509 114.554 -0.033 0.000 2.907 129 T HA 0.804 5.143 4.350 -0.019 0.000 0.292 129 T C -0.149 174.488 174.700 -0.105 0.000 1.043 129 T CA 0.337 62.405 62.100 -0.053 0.000 1.003 129 T CB 2.061 70.899 68.868 -0.050 0.000 1.084 129 T HN 1.478 nan 8.240 nan 0.000 0.483 130 A N 1.458 124.192 122.820 -0.145 0.000 2.356 130 A HA 0.746 5.054 4.320 -0.019 0.000 0.310 130 A C -0.411 177.028 177.584 -0.243 0.000 1.075 130 A CA -0.687 51.179 52.037 -0.285 0.000 0.746 130 A CB 1.216 19.933 19.000 -0.471 0.000 1.221 130 A HN 0.631 nan 8.150 nan 0.000 0.443 131 S N 1.289 116.844 115.700 -0.242 0.000 2.566 131 S HA 0.469 4.927 4.470 -0.019 0.000 0.324 131 S C -0.415 174.080 174.600 -0.175 0.000 1.081 131 S CA -0.416 57.678 58.200 -0.177 0.000 1.105 131 S CB 1.089 64.222 63.200 -0.112 0.000 0.981 131 S HN 0.595 nan 8.310 nan 0.000 0.464 132 V N 4.284 124.077 119.914 -0.202 0.000 2.407 132 V HA 0.440 4.549 4.120 -0.019 0.000 0.278 132 V C -0.149 176.015 176.094 0.117 0.000 1.037 132 V CA -0.571 61.672 62.300 -0.095 0.000 0.900 132 V CB 1.304 32.997 31.823 -0.217 0.000 0.983 132 V HN 0.616 nan 8.190 nan 0.000 0.459 133 V N 4.351 124.466 119.914 0.335 0.000 2.409 133 V HA 0.327 4.435 4.120 -0.019 0.000 0.291 133 V C -0.102 176.344 176.094 0.587 0.000 1.020 133 V CA -0.499 62.067 62.300 0.444 0.000 0.848 133 V CB 1.638 33.621 31.823 0.266 0.000 0.990 133 V HN 0.998 nan 8.190 nan 0.000 0.430 134 c N 7.242 126.176 118.600 0.558 0.000 2.295 134 c HA 0.769 5.328 4.570 -0.019 0.000 0.331 134 c C -0.293 173.940 174.090 0.238 0.000 1.280 134 c CA -0.532 55.958 56.329 0.268 0.000 1.746 134 c CB 0.222 42.645 42.510 -0.146 0.000 2.328 134 c HN 0.829 nan 8.230 nan 0.000 0.521 135 L N 7.357 128.749 121.223 0.281 0.000 2.305 135 L HA 0.728 5.057 4.340 -0.019 0.000 0.284 135 L C -1.177 175.834 176.870 0.234 0.000 1.013 135 L CA -0.091 54.926 54.840 0.294 0.000 0.819 135 L CB 1.171 43.485 42.059 0.424 0.000 1.227 135 L HN 0.556 nan 8.230 nan 0.000 0.417 136 L N 5.221 126.535 121.223 0.153 0.000 2.280 136 L HA 0.510 4.839 4.340 -0.019 0.000 0.287 136 L C -0.310 176.717 176.870 0.263 0.000 1.023 136 L CA -0.048 54.839 54.840 0.079 0.000 0.819 136 L CB 1.072 43.013 42.059 -0.197 0.000 1.212 136 L HN 0.621 nan 8.230 nan 0.000 0.420 137 N N 2.905 121.778 118.700 0.289 0.000 2.392 137 N HA 0.388 5.117 4.740 -0.019 0.000 0.283 137 N C -0.748 174.933 175.510 0.285 0.000 1.003 137 N CA -0.364 52.873 53.050 0.312 0.000 0.892 137 N CB 0.666 39.373 38.487 0.367 0.000 1.193 137 N HN 0.543 nan 8.380 nan 0.000 0.487 138 N N 1.898 120.735 118.700 0.228 0.000 2.648 138 N HA -0.220 4.509 4.740 -0.019 0.000 0.265 138 N C -1.359 174.266 175.510 0.191 0.000 1.100 138 N CA 0.362 53.489 53.050 0.128 0.000 0.715 138 N CB -1.266 37.282 38.487 0.102 0.000 0.881 138 N HN 0.403 nan 8.380 nan 0.000 0.548 139 F N -0.788 119.198 119.950 0.060 0.000 2.556 139 F HA 0.818 5.333 4.527 -0.020 0.000 0.327 139 F C -0.604 175.357 175.800 0.268 0.000 1.059 139 F CA -1.229 56.795 58.000 0.039 0.000 0.953 139 F CB 1.212 40.029 39.000 -0.305 0.000 1.227 139 F HN 0.046 nan 8.300 nan 0.000 0.478 140 Y N 2.870 123.367 120.300 0.329 0.000 2.479 140 Y HA 0.533 5.071 4.550 -0.019 0.000 0.338 140 Y C -2.825 173.330 175.900 0.425 0.000 1.055 140 Y CA -2.275 56.015 58.100 0.316 0.000 1.023 140 Y CB 2.626 41.184 38.460 0.162 0.000 1.287 140 Y HN 0.518 nan 8.280 nan 0.000 0.447 141 P HA 0.193 nan 4.420 nan 0.000 0.289 141 P C 0.119 177.326 177.300 -0.156 0.000 1.299 141 P CA -0.149 62.494 63.100 -0.762 0.000 0.766 141 P CB 1.134 32.473 31.700 -0.602 0.000 1.226 142 R N -0.525 119.698 120.500 -0.462 0.000 2.148 142 R HA -0.081 4.248 4.340 -0.019 0.000 0.227 142 R C 0.039 176.373 176.300 0.057 0.000 1.103 142 R CA 0.970 56.771 56.100 -0.500 0.000 0.983 142 R CB -0.201 29.494 30.300 -1.008 0.000 0.874 142 R HN 0.496 nan 8.270 nan 0.000 0.451 143 E N 0.083 120.295 120.200 0.020 0.000 2.324 143 E HA 0.271 4.610 4.350 -0.019 0.000 0.271 143 E C -1.053 175.641 176.600 0.157 0.000 1.028 143 E CA 0.306 56.735 56.400 0.050 0.000 0.890 143 E CB 1.509 31.193 29.700 -0.027 0.000 1.004 143 E HN 0.323 nan 8.360 nan 0.000 0.431 144 A N 3.535 126.395 122.820 0.067 0.000 2.540 144 A HA 0.509 4.817 4.320 -0.019 0.000 0.297 144 A C -1.116 176.428 177.584 -0.067 0.000 1.056 144 A CA -0.843 51.180 52.037 -0.024 0.000 0.700 144 A CB 1.244 20.039 19.000 -0.341 0.000 1.280 144 A HN 0.432 nan 8.150 nan 0.000 0.398 145 K N 1.659 122.014 120.400 -0.074 0.000 2.274 145 K HA 0.665 4.974 4.320 -0.019 0.000 0.262 145 K C -1.352 175.181 176.600 -0.112 0.000 0.961 145 K CA -0.422 55.822 56.287 -0.072 0.000 0.833 145 K CB 1.658 34.128 32.500 -0.050 0.000 1.102 145 K HN 0.478 nan 8.250 nan 0.000 0.436 146 V N 4.218 124.062 119.914 -0.116 0.000 2.417 146 V HA 0.297 4.406 4.120 -0.019 0.000 0.291 146 V C -0.628 175.370 176.094 -0.160 0.000 1.024 146 V CA -0.669 61.521 62.300 -0.183 0.000 0.861 146 V CB 1.560 33.255 31.823 -0.213 0.000 0.985 146 V HN 0.771 nan 8.190 nan 0.000 0.436 147 Q N 3.083 122.763 119.800 -0.201 0.000 2.321 147 Q HA 0.421 4.749 4.340 -0.019 0.000 0.270 147 Q C -1.687 174.222 176.000 -0.150 0.000 1.032 147 Q CA -0.447 55.288 55.803 -0.114 0.000 0.784 147 Q CB 1.898 30.603 28.738 -0.055 0.000 1.264 147 Q HN 0.735 nan 8.270 nan 0.000 0.448 148 W N 3.622 124.929 121.300 0.012 0.000 2.338 148 W HA 0.392 5.041 4.660 -0.018 0.000 0.307 148 W C -0.127 176.388 176.519 -0.007 0.000 1.167 148 W CA -0.536 56.824 57.345 0.025 0.000 1.208 148 W CB 1.081 30.571 29.460 0.051 0.000 1.228 148 W HN 0.124 nan 8.180 nan 0.000 0.499 149 K N 3.980 124.546 120.400 0.276 0.000 2.483 149 K HA 0.385 4.694 4.320 -0.019 0.000 0.256 149 K C -1.182 175.423 176.600 0.009 0.000 0.961 149 K CA -0.881 55.462 56.287 0.094 0.000 0.873 149 K CB 1.799 34.309 32.500 0.016 0.000 1.107 149 K HN 0.191 nan 8.250 nan 0.000 0.432 150 V N 3.487 123.334 119.914 -0.113 0.000 2.333 150 V HA 0.086 4.195 4.120 -0.019 0.000 0.274 150 V C -0.079 175.789 176.094 -0.376 0.000 1.028 150 V CA -0.582 61.490 62.300 -0.380 0.000 0.851 150 V CB 0.624 32.174 31.823 -0.454 0.000 1.000 150 V HN 0.766 nan 8.190 nan 0.000 0.456 151 D N 5.042 125.227 120.400 -0.358 0.000 2.737 151 D HA -0.195 4.434 4.640 -0.019 0.000 0.238 151 D C 1.003 177.220 176.300 -0.138 0.000 1.157 151 D CA 0.898 54.771 54.000 -0.212 0.000 0.694 151 D CB -0.801 39.919 40.800 -0.134 0.000 1.021 151 D HN 0.843 nan 8.370 nan 0.000 0.420 152 N N -2.684 115.946 118.700 -0.118 0.000 2.857 152 N HA -0.259 4.470 4.740 -0.019 0.000 0.242 152 N C 0.096 175.568 175.510 -0.064 0.000 0.983 152 N CA 1.611 54.616 53.050 -0.075 0.000 0.934 152 N CB -0.897 37.556 38.487 -0.058 0.000 1.115 152 N HN 0.627 nan 8.380 nan 0.000 0.593 153 A N 0.405 123.174 122.820 -0.084 0.000 2.305 153 A HA 0.609 4.918 4.320 -0.019 0.000 0.322 153 A C 0.361 177.920 177.584 -0.042 0.000 1.187 153 A CA -0.552 51.446 52.037 -0.065 0.000 0.825 153 A CB 1.118 20.068 19.000 -0.084 0.000 1.164 153 A HN 0.223 nan 8.150 nan 0.000 0.498 154 L N 1.544 122.759 121.223 -0.015 0.000 2.499 154 L HA 0.186 4.515 4.340 -0.019 0.000 0.281 154 L C 0.035 176.920 176.870 0.025 0.000 1.234 154 L CA 1.011 55.861 54.840 0.017 0.000 0.839 154 L CB 0.274 42.342 42.059 0.014 0.000 1.104 154 L HN 0.698 nan 8.230 nan 0.000 0.500 155 Q N 2.515 122.358 119.800 0.072 0.000 2.351 155 Q HA 0.641 4.970 4.340 -0.019 0.000 0.273 155 Q C -1.131 174.912 176.000 0.072 0.000 1.077 155 Q CA -0.622 55.222 55.803 0.068 0.000 0.843 155 Q CB 1.989 30.792 28.738 0.109 0.000 1.367 155 Q HN 0.728 nan 8.270 nan 0.000 0.449 156 S N -0.874 114.855 115.700 0.048 0.000 2.562 156 S HA 0.533 4.991 4.470 -0.019 0.000 0.274 156 S C 0.139 174.760 174.600 0.035 0.000 1.160 156 S CA -0.025 58.203 58.200 0.047 0.000 0.933 156 S CB 1.559 64.780 63.200 0.034 0.000 1.100 156 S HN 0.878 nan 8.310 nan 0.000 0.468 157 G N 2.752 111.577 108.800 0.041 0.000 2.155 157 G HA2 -0.279 3.670 3.960 -0.019 0.000 0.257 157 G HA3 -0.279 3.670 3.960 -0.019 0.000 0.257 157 G C 0.154 175.067 174.900 0.022 0.000 0.983 157 G CA 0.687 45.806 45.100 0.031 0.000 0.676 157 G HN 0.856 nan 8.290 nan 0.000 0.528 158 N N -0.436 118.274 118.700 0.017 0.000 2.197 158 N HA 0.277 5.006 4.740 -0.019 0.000 0.228 158 N C 0.386 175.870 175.510 -0.042 0.000 1.212 158 N CA 0.668 53.709 53.050 -0.016 0.000 0.883 158 N CB 0.196 38.663 38.487 -0.034 0.000 1.107 158 N HN 0.844 nan 8.380 nan 0.000 0.519 159 S N -0.817 114.897 115.700 0.024 0.000 2.566 159 S HA 0.673 5.132 4.470 -0.019 0.000 0.298 159 S C -0.715 173.948 174.600 0.104 0.000 1.083 159 S CA -0.624 57.623 58.200 0.078 0.000 0.978 159 S CB 2.416 65.781 63.200 0.275 0.000 1.073 159 S HN 0.112 nan 8.310 nan 0.000 0.491 160 Q N 0.381 120.253 119.800 0.121 0.000 2.372 160 Q HA 0.489 4.817 4.340 -0.019 0.000 0.273 160 Q C -1.351 174.727 176.000 0.130 0.000 1.078 160 Q CA -0.476 55.389 55.803 0.103 0.000 0.806 160 Q CB 2.506 31.284 28.738 0.067 0.000 1.332 160 Q HN 0.771 nan 8.270 nan 0.000 0.435 161 E N 0.626 120.891 120.200 0.108 0.000 2.212 161 E HA 0.594 4.933 4.350 -0.019 0.000 0.268 161 E C -1.279 175.376 176.600 0.091 0.000 0.902 161 E CA -0.625 55.840 56.400 0.109 0.000 0.779 161 E CB 2.283 32.040 29.700 0.095 0.000 1.172 161 E HN 0.317 nan 8.360 nan 0.000 0.409 162 S N 1.706 117.464 115.700 0.098 0.000 2.538 162 S HA 0.510 4.968 4.470 -0.019 0.000 0.288 162 S C -1.158 173.506 174.600 0.107 0.000 1.108 162 S CA -0.628 57.624 58.200 0.088 0.000 0.971 162 S CB 1.121 64.367 63.200 0.075 0.000 1.041 162 S HN 0.246 nan 8.310 nan 0.000 0.483 163 V N 3.818 123.794 119.914 0.104 0.000 2.555 163 V HA 0.582 4.691 4.120 -0.019 0.000 0.302 163 V C 0.670 176.833 176.094 0.114 0.000 1.038 163 V CA -0.878 61.497 62.300 0.125 0.000 0.887 163 V CB 1.586 33.477 31.823 0.113 0.000 0.991 163 V HN 1.001 nan 8.190 nan 0.000 0.434 164 T N 0.819 115.443 114.554 0.115 0.000 2.860 164 T HA 0.339 4.678 4.350 -0.019 0.000 0.299 164 T C 0.001 174.766 174.700 0.109 0.000 1.045 164 T CA -0.676 61.477 62.100 0.087 0.000 1.071 164 T CB 0.797 69.693 68.868 0.046 0.000 0.985 164 T HN 0.625 nan 8.240 nan 0.000 0.537 165 E N 1.157 121.409 120.200 0.085 0.000 2.404 165 E HA 0.027 4.366 4.350 -0.019 0.000 0.261 165 E C 0.368 176.831 176.600 -0.229 0.000 1.074 165 E CA -0.194 56.252 56.400 0.078 0.000 0.917 165 E CB 0.484 30.325 29.700 0.234 0.000 0.965 165 E HN 0.793 nan 8.360 nan 0.000 0.433 166 Q N 1.864 121.247 119.800 -0.695 0.000 2.283 166 Q HA -0.105 4.224 4.340 -0.019 0.000 0.301 166 Q C -0.504 174.983 176.000 -0.855 0.000 1.063 166 Q CA 0.130 55.208 55.803 -1.208 0.000 0.952 166 Q CB 0.405 28.190 28.738 -1.590 0.000 1.166 166 Q HN 0.325 nan 8.270 nan 0.000 0.381 167 D N 1.720 121.788 120.400 -0.553 0.000 2.449 167 D HA -0.026 4.602 4.640 -0.019 0.000 0.236 167 D C 0.067 176.226 176.300 -0.235 0.000 1.149 167 D CA 0.449 54.275 54.000 -0.291 0.000 0.878 167 D CB 0.835 41.507 40.800 -0.212 0.000 1.198 167 D HN 0.554 nan 8.370 nan 0.000 0.446 168 S N 1.315 116.969 115.700 -0.077 0.000 2.524 168 S HA 0.035 4.493 4.470 -0.019 0.000 0.216 168 S C 1.398 175.995 174.600 -0.005 0.000 0.987 168 S CA -0.034 58.176 58.200 0.016 0.000 0.909 168 S CB 0.203 63.461 63.200 0.096 0.000 0.781 168 S HN 0.376 nan 8.310 nan 0.000 0.521 169 K N 1.653 122.032 120.400 -0.035 0.000 2.190 169 K HA 0.074 4.383 4.320 -0.019 0.000 0.202 169 K C 0.696 177.264 176.600 -0.053 0.000 1.045 169 K CA 1.271 57.540 56.287 -0.030 0.000 0.976 169 K CB -0.105 32.382 32.500 -0.021 0.000 0.849 169 K HN 0.428 nan 8.250 nan 0.000 0.468 170 D N -1.355 118.996 120.400 -0.082 0.000 2.513 170 D HA 0.090 4.719 4.640 -0.019 0.000 0.222 170 D C -0.216 175.996 176.300 -0.147 0.000 1.210 170 D CA -0.090 53.855 54.000 -0.092 0.000 0.825 170 D CB 0.480 41.243 40.800 -0.063 0.000 1.037 170 D HN -0.140 nan 8.370 nan 0.000 0.506 171 S N -0.784 114.797 115.700 -0.199 0.000 3.319 171 S HA -0.230 4.229 4.470 -0.019 0.000 0.319 171 S C 0.733 175.130 174.600 -0.339 0.000 1.236 171 S CA 1.289 59.311 58.200 -0.297 0.000 0.964 171 S CB -2.680 60.352 63.200 -0.280 0.000 1.040 171 S HN 0.850 nan 8.310 nan 0.000 0.620 172 T N -0.988 113.398 114.554 -0.280 0.000 2.874 172 T HA 0.646 4.985 4.350 -0.019 0.000 0.281 172 T C -0.136 174.260 174.700 -0.508 0.000 0.994 172 T CA -0.523 61.431 62.100 -0.243 0.000 1.015 172 T CB 0.712 69.522 68.868 -0.096 0.000 1.028 172 T HN 0.194 nan 8.240 nan 0.000 0.523 173 Y N -0.312 119.737 120.300 -0.420 0.000 2.496 173 Y HA 0.616 5.154 4.550 -0.020 0.000 0.331 173 Y C 0.753 176.334 175.900 -0.531 0.000 1.140 173 Y CA -0.821 56.945 58.100 -0.557 0.000 1.166 173 Y CB 2.260 40.217 38.460 -0.838 0.000 1.249 173 Y HN 0.737 nan 8.280 nan 0.000 0.479 174 S N 1.752 117.430 115.700 -0.036 0.000 2.599 174 S HA 0.735 5.194 4.470 -0.019 0.000 0.294 174 S C -1.649 173.144 174.600 0.321 0.000 1.094 174 S CA -0.800 57.520 58.200 0.201 0.000 0.931 174 S CB 1.822 65.109 63.200 0.145 0.000 1.093 174 S HN 0.560 nan 8.310 nan 0.000 0.488 175 L N 2.002 123.471 121.223 0.411 0.000 2.445 175 L HA 0.737 5.065 4.340 -0.019 0.000 0.262 175 L C -0.862 176.122 176.870 0.190 0.000 0.974 175 L CA -0.266 54.750 54.840 0.293 0.000 0.822 175 L CB 2.047 44.292 42.059 0.311 0.000 1.339 175 L HN 0.747 nan 8.230 nan 0.000 0.409 176 S N 2.458 118.251 115.700 0.154 0.000 2.478 176 S HA 0.661 5.120 4.470 -0.019 0.000 0.312 176 S C -0.781 173.913 174.600 0.157 0.000 1.094 176 S CA -0.492 57.798 58.200 0.150 0.000 1.081 176 S CB 1.779 65.054 63.200 0.125 0.000 1.007 176 S HN 0.623 nan 8.310 nan 0.000 0.475 177 S N 2.395 118.212 115.700 0.195 0.000 2.454 177 S HA 0.713 5.171 4.470 -0.019 0.000 0.306 177 S C -0.911 173.963 174.600 0.456 0.000 1.100 177 S CA -0.410 57.961 58.200 0.285 0.000 1.087 177 S CB 1.080 64.403 63.200 0.204 0.000 1.019 177 S HN 0.833 nan 8.310 nan 0.000 0.480 178 T N 5.112 119.896 114.554 0.383 0.000 2.906 178 T HA 0.352 4.691 4.350 -0.019 0.000 0.302 178 T C -1.023 173.694 174.700 0.029 0.000 1.002 178 T CA -0.399 61.833 62.100 0.220 0.000 0.988 178 T CB 0.881 69.813 68.868 0.105 0.000 0.972 178 T HN 0.493 nan 8.240 nan 0.000 0.447 179 L N 4.351 125.399 121.223 -0.290 0.000 2.265 179 L HA 0.556 4.884 4.340 -0.019 0.000 0.288 179 L C -0.177 176.499 176.870 -0.323 0.000 1.058 179 L CA 0.318 54.799 54.840 -0.598 0.000 0.809 179 L CB 0.716 41.912 42.059 -1.439 0.000 1.179 179 L HN 0.560 nan 8.230 nan 0.000 0.429 180 T N 6.625 121.059 114.554 -0.199 0.000 2.842 180 T HA 0.554 4.893 4.350 -0.019 0.000 0.308 180 T C -0.425 174.223 174.700 -0.087 0.000 1.041 180 T CA -0.537 61.487 62.100 -0.127 0.000 0.964 180 T CB 0.563 69.385 68.868 -0.077 0.000 0.972 180 T HN 0.237 nan 8.240 nan 0.000 0.460 181 L N 2.181 123.362 121.223 -0.070 0.000 2.332 181 L HA 0.654 4.983 4.340 -0.019 0.000 0.269 181 L C 1.089 177.964 176.870 0.009 0.000 1.016 181 L CA -1.056 53.785 54.840 0.003 0.000 0.809 181 L CB 0.906 43.019 42.059 0.089 0.000 1.280 181 L HN 0.723 nan 8.230 nan 0.000 0.447 182 S N -0.219 115.505 115.700 0.040 0.000 2.584 182 S HA 0.106 4.564 4.470 -0.019 0.000 0.270 182 S C 1.072 175.722 174.600 0.083 0.000 1.346 182 S CA -0.206 58.020 58.200 0.043 0.000 1.018 182 S CB 0.966 64.194 63.200 0.046 0.000 0.899 182 S HN 0.699 nan 8.310 nan 0.000 0.542 183 K N 1.517 121.957 120.400 0.067 0.000 2.044 183 K HA -0.194 4.115 4.320 -0.019 0.000 0.210 183 K C 2.299 178.984 176.600 0.142 0.000 1.049 183 K CA 1.525 57.877 56.287 0.109 0.000 0.927 183 K CB -1.030 31.509 32.500 0.066 0.000 0.713 183 K HN 0.800 nan 8.250 nan 0.000 0.443 184 A N 1.821 124.695 122.820 0.091 0.000 1.869 184 A HA -0.266 4.043 4.320 -0.019 0.000 0.218 184 A C 1.759 179.398 177.584 0.092 0.000 1.203 184 A CA 2.427 54.507 52.037 0.072 0.000 0.638 184 A CB -0.921 18.108 19.000 0.048 0.000 0.831 184 A HN 0.491 nan 8.150 nan 0.000 0.450 185 D N -2.237 118.237 120.400 0.124 0.000 2.144 185 D HA -0.107 4.522 4.640 -0.019 0.000 0.200 185 D C 1.666 178.127 176.300 0.268 0.000 0.978 185 D CA 1.361 55.465 54.000 0.173 0.000 0.833 185 D CB -0.468 40.433 40.800 0.169 0.000 0.961 185 D HN 0.602 nan 8.370 nan 0.000 0.470 186 Y N 1.765 122.148 120.300 0.139 0.000 2.128 186 Y HA -0.198 4.344 4.550 -0.013 0.000 0.284 186 Y C 1.874 177.904 175.900 0.218 0.000 1.154 186 Y CA 1.738 59.945 58.100 0.179 0.000 1.149 186 Y CB -0.140 38.346 38.460 0.044 0.000 0.976 186 Y HN -0.042 nan 8.280 nan 0.000 0.505 187 E N -0.197 120.019 120.200 0.026 0.000 2.358 187 E HA -0.132 4.206 4.350 -0.019 0.000 0.195 187 E C 1.966 178.508 176.600 -0.096 0.000 1.010 187 E CA 0.585 56.936 56.400 -0.081 0.000 0.856 187 E CB -0.075 29.639 29.700 0.022 0.000 0.795 187 E HN 0.370 nan 8.360 nan 0.000 0.504 188 K N 0.154 120.499 120.400 -0.092 0.000 2.280 188 K HA -0.103 4.205 4.320 -0.019 0.000 0.202 188 K C -0.177 176.125 176.600 -0.496 0.000 1.047 188 K CA 0.997 57.123 56.287 -0.268 0.000 0.942 188 K CB 0.114 32.448 32.500 -0.277 0.000 0.739 188 K HN 0.167 nan 8.250 nan 0.000 0.457 189 H N -2.305 116.715 119.070 -0.083 0.000 2.894 189 H HA 0.195 4.739 4.556 -0.020 0.000 0.368 189 H C 0.064 175.276 175.328 -0.194 0.000 1.181 189 H CA -0.936 55.015 56.048 -0.161 0.000 1.146 189 H CB 1.932 31.548 29.762 -0.243 0.000 1.839 189 H HN -0.207 nan 8.280 nan 0.000 0.557 190 K N 0.288 120.622 120.400 -0.111 0.000 2.216 190 K HA 0.249 4.557 4.320 -0.019 0.000 0.207 190 K C -0.539 175.955 176.600 -0.177 0.000 1.041 190 K CA 0.588 56.812 56.287 -0.106 0.000 0.966 190 K CB 0.452 32.907 32.500 -0.075 0.000 0.955 190 K HN 0.308 nan 8.250 nan 0.000 0.468 191 V N 2.553 122.269 119.914 -0.331 0.000 2.370 191 V HA 0.350 4.459 4.120 -0.019 0.000 0.283 191 V C -1.301 174.452 176.094 -0.569 0.000 1.023 191 V CA -0.708 61.395 62.300 -0.327 0.000 0.857 191 V CB 0.973 32.680 31.823 -0.193 0.000 0.985 191 V HN 0.152 nan 8.190 nan 0.000 0.443 192 Y N 3.066 123.059 120.300 -0.513 0.000 2.328 192 Y HA 0.744 5.285 4.550 -0.015 0.000 0.337 192 Y C 0.332 176.094 175.900 -0.231 0.000 0.966 192 Y CA -0.491 57.351 58.100 -0.431 0.000 1.136 192 Y CB 2.022 40.047 38.460 -0.725 0.000 1.170 192 Y HN 0.695 nan 8.280 nan 0.000 0.470 193 A N 2.242 125.152 122.820 0.151 0.000 2.398 193 A HA 0.592 4.901 4.320 -0.019 0.000 0.301 193 A C -1.432 176.206 177.584 0.089 0.000 1.041 193 A CA -0.719 51.380 52.037 0.103 0.000 0.711 193 A CB 0.840 19.841 19.000 0.002 0.000 1.240 193 A HN 0.856 nan 8.150 nan 0.000 0.420 194 c N 2.529 121.061 118.600 -0.114 0.000 2.264 194 c HA 0.658 5.217 4.570 -0.019 0.000 0.324 194 c C -0.019 173.889 174.090 -0.304 0.000 1.267 194 c CA -0.325 55.711 56.329 -0.488 0.000 1.618 194 c CB -0.436 41.625 42.510 -0.748 0.000 2.278 194 c HN 0.887 nan 8.230 nan 0.000 0.499 195 E N 4.513 124.546 120.200 -0.277 0.000 2.109 195 E HA 0.509 4.848 4.350 -0.019 0.000 0.278 195 E C -1.156 175.328 176.600 -0.192 0.000 0.954 195 E CA -0.293 55.998 56.400 -0.182 0.000 0.779 195 E CB 1.276 30.906 29.700 -0.116 0.000 1.093 195 E HN 0.669 nan 8.360 nan 0.000 0.401 196 V N 4.478 124.289 119.914 -0.171 0.000 2.370 196 V HA 0.273 4.382 4.120 -0.019 0.000 0.283 196 V C 0.095 176.121 176.094 -0.114 0.000 1.023 196 V CA -0.592 61.605 62.300 -0.170 0.000 0.857 196 V CB 1.461 33.164 31.823 -0.200 0.000 0.985 196 V HN 0.788 nan 8.190 nan 0.000 0.443 197 T N 1.607 116.104 114.554 -0.095 0.000 2.770 197 T HA 0.722 5.060 4.350 -0.019 0.000 0.283 197 T C -0.848 173.846 174.700 -0.009 0.000 0.988 197 T CA -0.612 61.456 62.100 -0.052 0.000 0.957 197 T CB 1.138 69.974 68.868 -0.054 0.000 0.930 197 T HN 0.812 nan 8.240 nan 0.000 0.443 198 H N 1.191 120.194 119.070 -0.111 0.000 3.038 198 H HA 0.343 4.888 4.556 -0.018 0.000 0.362 198 H C 0.737 176.036 175.328 -0.048 0.000 1.167 198 H CA -0.590 55.398 56.048 -0.101 0.000 1.197 198 H CB 2.276 31.946 29.762 -0.153 0.000 1.840 198 H HN 0.629 nan 8.280 nan 0.000 0.540 199 Q N 2.448 121.882 119.800 -0.611 0.000 2.376 199 Q HA -0.086 4.242 4.340 -0.019 0.000 0.211 199 Q C 1.146 177.012 176.000 -0.223 0.000 0.986 199 Q CA 1.598 57.177 55.803 -0.373 0.000 0.886 199 Q CB -0.089 28.436 28.738 -0.355 0.000 0.927 199 Q HN 0.892 nan 8.270 nan 0.000 0.457 200 G N -0.404 108.299 108.800 -0.160 0.000 2.985 200 G HA2 0.147 4.096 3.960 -0.019 0.000 0.209 200 G HA3 0.147 4.096 3.960 -0.019 0.000 0.209 200 G C 0.213 175.163 174.900 0.082 0.000 1.165 200 G CA -0.238 44.916 45.100 0.090 0.000 0.776 200 G HN 0.128 nan 8.290 nan 0.000 0.541 201 L N 1.749 123.001 121.223 0.048 0.000 2.294 201 L HA 0.206 4.535 4.340 -0.019 0.000 0.283 201 L C 1.711 178.578 176.870 -0.006 0.000 1.015 201 L CA -0.578 54.276 54.840 0.024 0.000 0.831 201 L CB 1.870 43.944 42.059 0.024 0.000 1.217 201 L HN 0.191 nan 8.230 nan 0.000 0.420 202 S N 1.216 116.912 115.700 -0.006 0.000 2.374 202 S HA -0.124 4.334 4.470 -0.019 0.000 0.227 202 S C 0.813 175.402 174.600 -0.018 0.000 1.037 202 S CA 1.016 59.208 58.200 -0.013 0.000 1.024 202 S CB -0.287 62.907 63.200 -0.009 0.000 0.861 202 S HN 0.691 nan 8.310 nan 0.000 0.456 203 S N 0.704 116.392 115.700 -0.020 0.000 2.548 203 S HA 0.672 5.131 4.470 -0.019 0.000 0.286 203 S C -3.440 171.142 174.600 -0.031 0.000 1.098 203 S CA -1.942 56.243 58.200 -0.025 0.000 0.930 203 S CB 1.234 64.419 63.200 -0.024 0.000 1.070 203 S HN -0.005 nan 8.310 nan 0.000 0.480 204 P HA 0.101 nan 4.420 nan 0.000 0.258 204 P C -0.700 176.567 177.300 -0.055 0.000 1.172 204 P CA 0.024 63.095 63.100 -0.048 0.000 0.762 204 P CB 0.163 31.833 31.700 -0.050 0.000 0.764 205 V N 4.585 124.458 119.914 -0.068 0.000 2.686 205 V HA 0.257 4.366 4.120 -0.019 0.000 0.295 205 V C 0.722 176.759 176.094 -0.094 0.000 1.057 205 V CA 0.290 62.543 62.300 -0.079 0.000 1.012 205 V CB 1.544 33.312 31.823 -0.091 0.000 1.006 205 V HN 0.485 nan 8.190 nan 0.000 0.477 206 T N 5.057 119.560 114.554 -0.084 0.000 2.829 206 T HA 0.457 4.796 4.350 -0.019 0.000 0.280 206 T C -0.503 174.152 174.700 -0.075 0.000 0.999 206 T CA -0.742 61.307 62.100 -0.084 0.000 0.983 206 T CB 1.136 69.967 68.868 -0.062 0.000 0.968 206 T HN 0.432 nan 8.240 nan 0.000 0.446 207 K N 2.187 122.542 120.400 -0.075 0.000 2.259 207 K HA 0.769 5.077 4.320 -0.019 0.000 0.252 207 K C -0.352 176.275 176.600 0.045 0.000 0.936 207 K CA -0.627 55.643 56.287 -0.029 0.000 0.810 207 K CB 2.034 34.502 32.500 -0.052 0.000 1.143 207 K HN 0.826 nan 8.250 nan 0.000 0.427 208 S N 1.099 116.861 115.700 0.104 0.000 2.656 208 S HA 0.838 5.297 4.470 -0.019 0.000 0.273 208 S C -1.118 173.650 174.600 0.280 0.000 1.168 208 S CA -0.911 57.379 58.200 0.149 0.000 0.817 208 S CB 1.271 64.491 63.200 0.033 0.000 1.146 208 S HN 0.498 nan 8.310 nan 0.000 0.475 209 F N -1.039 118.994 119.950 0.139 0.000 2.678 209 F HA 0.654 5.171 4.527 -0.017 0.000 0.308 209 F C -1.481 174.418 175.800 0.166 0.000 1.118 209 F CA -1.081 56.999 58.000 0.133 0.000 0.959 209 F CB 0.861 39.943 39.000 0.137 0.000 1.305 209 F HN 0.526 nan 8.300 nan 0.000 0.443 210 N N 2.410 121.246 118.700 0.227 0.000 2.434 210 N HA 0.241 4.970 4.740 -0.019 0.000 0.272 210 N C -0.442 175.239 175.510 0.286 0.000 1.040 210 N CA -0.608 52.528 53.050 0.143 0.000 0.956 210 N CB 1.787 40.334 38.487 0.100 0.000 1.108 210 N HN 0.668 nan 8.380 nan 0.000 0.481 211 R N 1.085 121.722 120.500 0.227 0.000 2.566 211 R HA -0.003 4.325 4.340 -0.019 0.000 0.273 211 R C 1.256 177.684 176.300 0.213 0.000 0.981 211 R CA 1.458 57.719 56.100 0.268 0.000 1.091 211 R CB -0.036 30.302 30.300 0.063 0.000 0.924 211 R HN 0.862 nan 8.270 nan 0.000 0.411 212 G N 2.758 111.708 108.800 0.250 0.000 2.687 212 G HA2 -0.417 3.531 3.960 -0.019 0.000 0.303 212 G HA3 -0.417 3.531 3.960 -0.019 0.000 0.303 212 G C -0.058 174.939 174.900 0.162 0.000 1.209 212 G CA 0.588 45.794 45.100 0.175 0.000 0.968 212 G HN 0.910 nan 8.290 nan 0.000 0.549 213 E N 0.000 120.275 120.200 0.126 0.000 2.725 213 E HA 0.000 4.339 4.350 -0.019 0.000 0.291 213 E CA 0.000 56.463 56.400 0.105 0.000 0.976 213 E CB 0.000 29.773 29.700 0.122 0.000 0.812 213 E HN 0.000 nan 8.360 nan 0.000 0.440