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 2zbw_1_B DATA FIRST_RESID 2 DATA SEQUENCE AADHTDVLIV GAGPTGLFAG FYVGXRGLSF RFVDPLPEPG GQLTALYPEK DATA SEQUENCE YIYDVAGFPK VYAKDLVKGL VEQVAPFNPV YSLGERAETL EREGDLFKVT DATA SEQUENCE TSQGNAYTAK AVIIAAGVGA FEPRRIGAPG EREFEGRGVY YAVKSKAEFQ DATA SEQUENCE GKRVLIVGGG DSAVDWALNL LDTARRITLI HRRPQFRAHE ASVKELXKAH DATA SEQUENCE EEGRLEVLTP YELRRVEGDE RVRWAVVFHN QTQEELALEV DAVLILAGYI DATA SEQUENCE TKLGPLANWG LALEKNKIKV DTTXATSIPG VYACGDIVTY PGKLPLIVLG DATA SEQUENCE FGEAAIAANH AAAYANPALK VNPGHSSEKA APGT 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.574 177.584 -0.016 0.000 1.274 2 A CA 0.000 52.055 52.037 0.030 0.000 0.836 2 A CB 0.000 19.048 19.000 0.080 0.000 0.831 3 A N 2.544 125.402 122.820 0.063 0.000 2.674 3 A HA 0.566 4.886 4.320 0.000 0.000 0.286 3 A C -0.032 177.660 177.584 0.180 0.000 0.980 3 A CA 0.109 52.194 52.037 0.079 0.000 1.028 3 A CB -0.321 18.703 19.000 0.039 0.000 1.199 3 A HN 0.832 nan 8.150 nan 0.000 0.499 4 D N 0.463 121.026 120.400 0.271 0.000 2.390 4 D HA 0.217 4.857 4.640 0.000 0.000 0.236 4 D C 0.055 176.498 176.300 0.238 0.000 1.189 4 D CA 1.209 55.340 54.000 0.219 0.000 0.887 4 D CB 0.284 41.181 40.800 0.161 0.000 1.198 4 D HN 0.569 nan 8.370 nan 0.000 0.444 5 H N -0.653 118.459 119.070 0.069 0.000 2.690 5 H HA 0.644 5.200 4.556 0.000 0.000 0.368 5 H C -0.982 174.351 175.328 0.008 0.000 1.150 5 H CA -0.446 55.633 56.048 0.052 0.000 1.174 5 H CB 1.406 31.194 29.762 0.044 0.000 1.684 5 H HN 0.341 nan 8.280 nan 0.000 0.538 6 T N 0.922 115.029 114.554 -0.745 0.000 2.883 6 T HA 0.193 4.544 4.350 0.000 0.000 0.301 6 T C 0.134 174.490 174.700 -0.572 0.000 1.158 6 T CA -0.857 60.957 62.100 -0.477 0.000 1.007 6 T CB 1.565 70.264 68.868 -0.283 0.000 1.186 6 T HN 0.562 nan 8.240 nan 0.000 0.499 7 D N 0.248 120.516 120.400 -0.220 0.000 2.117 7 D HA 0.029 4.669 4.640 0.000 0.000 0.197 7 D C 0.689 176.964 176.300 -0.042 0.000 0.987 7 D CA 1.333 55.292 54.000 -0.069 0.000 0.829 7 D CB 0.155 40.958 40.800 0.004 0.000 0.961 7 D HN 0.374 nan 8.370 nan 0.000 0.460 8 V N 0.941 120.820 119.914 -0.059 0.000 2.709 8 V HA 0.369 4.489 4.120 0.000 0.000 0.308 8 V C -0.427 175.621 176.094 -0.076 0.000 1.062 8 V CA -0.883 61.394 62.300 -0.038 0.000 0.901 8 V CB 2.931 34.727 31.823 -0.044 0.000 1.003 8 V HN -0.041 nan 8.190 nan 0.000 0.425 9 L N 5.156 126.335 121.223 -0.073 0.000 2.341 9 L HA 0.697 5.037 4.340 0.000 0.000 0.278 9 L C -1.114 175.717 176.870 -0.065 0.000 1.005 9 L CA -0.389 54.399 54.840 -0.087 0.000 0.818 9 L CB 1.402 43.427 42.059 -0.056 0.000 1.259 9 L HN 0.593 nan 8.230 nan 0.000 0.418 10 I N 5.471 126.011 120.570 -0.051 0.000 2.362 10 I HA 0.270 4.440 4.170 0.000 0.000 0.289 10 I C -0.483 175.727 176.117 0.155 0.000 0.994 10 I CA -0.838 60.490 61.300 0.048 0.000 1.158 10 I CB 1.925 39.960 38.000 0.059 0.000 1.315 10 I HN 0.251 nan 8.210 nan 0.000 0.451 11 V N 6.115 126.122 119.914 0.155 0.000 2.356 11 V HA 0.643 4.763 4.120 0.000 0.000 0.258 11 V C 0.584 176.815 176.094 0.229 0.000 1.065 11 V CA -0.087 62.336 62.300 0.205 0.000 0.935 11 V CB 0.102 32.067 31.823 0.236 0.000 1.061 11 V HN 1.067 nan 8.190 nan 0.000 0.484 12 G N 4.207 113.158 108.800 0.251 0.000 3.055 12 G HA2 0.304 4.265 3.960 0.000 0.000 0.685 12 G HA3 0.304 4.265 3.960 0.000 0.000 0.685 12 G C -0.211 174.834 174.900 0.241 0.000 1.212 12 G CA -0.297 44.937 45.100 0.224 0.000 0.822 12 G HN 1.314 nan 8.290 nan 0.000 0.610 13 A N 1.409 124.319 122.820 0.149 0.000 2.713 13 A HA 0.779 5.099 4.320 0.000 0.000 0.296 13 A C 1.373 178.953 177.584 -0.007 0.000 1.255 13 A CA 1.127 53.153 52.037 -0.019 0.000 0.955 13 A CB -0.155 18.809 19.000 -0.061 0.000 1.149 13 A HN 2.143 nan 8.150 nan 0.000 0.538 14 G N 0.308 109.155 108.800 0.077 0.000 2.588 14 G HA2 0.404 4.364 3.960 0.000 0.000 0.278 14 G HA3 0.404 4.364 3.960 0.000 0.000 0.278 14 G C -0.701 174.252 174.900 0.088 0.000 1.307 14 G CA -0.678 44.467 45.100 0.075 0.000 1.016 14 G HN 0.112 nan 8.290 nan 0.000 0.503 15 P HA -0.200 nan 4.420 nan 0.000 0.216 15 P C 1.987 179.465 177.300 0.298 0.000 1.153 15 P CA 2.714 65.913 63.100 0.165 0.000 0.858 15 P CB -0.228 31.476 31.700 0.006 0.000 0.789 16 T N -3.090 111.567 114.554 0.171 0.000 2.812 16 T HA -0.017 4.334 4.350 0.000 0.000 0.264 16 T C 2.301 177.206 174.700 0.342 0.000 1.042 16 T CA 1.493 63.760 62.100 0.277 0.000 1.140 16 T CB -1.669 67.294 68.868 0.159 0.000 0.870 16 T HN 0.109 nan 8.240 nan 0.000 0.445 17 G N 1.701 110.664 108.800 0.273 0.000 2.418 17 G HA2 -0.053 3.907 3.960 0.000 0.000 0.217 17 G HA3 -0.053 3.907 3.960 0.000 0.000 0.217 17 G C 1.574 176.743 174.900 0.448 0.000 1.158 17 G CA 0.828 46.128 45.100 0.332 0.000 0.771 17 G HN 0.520 nan 8.290 nan 0.000 0.545 18 L N -0.947 120.450 121.223 0.290 0.000 2.012 18 L HA -0.039 4.301 4.340 0.000 0.000 0.210 18 L C 2.573 179.715 176.870 0.452 0.000 1.073 18 L CA 1.116 56.115 54.840 0.266 0.000 0.748 18 L CB -0.428 41.723 42.059 0.152 0.000 0.891 18 L HN 0.205 nan 8.230 nan 0.000 0.431 19 F N 0.537 120.676 119.950 0.314 0.000 2.234 19 F HA -0.144 4.383 4.527 0.000 0.000 0.299 19 F C 2.376 178.374 175.800 0.330 0.000 1.087 19 F CA 0.851 59.034 58.000 0.304 0.000 1.340 19 F CB -0.338 38.846 39.000 0.307 0.000 1.031 19 F HN -0.005 nan 8.300 nan 0.000 0.500 20 A N 0.135 123.114 122.820 0.265 0.000 1.877 20 A HA -0.054 4.266 4.320 0.000 0.000 0.216 20 A C 2.558 180.046 177.584 -0.160 0.000 1.186 20 A CA 1.670 53.746 52.037 0.065 0.000 0.620 20 A CB -1.753 17.320 19.000 0.122 0.000 0.822 20 A HN 0.450 nan 8.150 nan 0.000 0.443 21 G N -1.020 107.723 108.800 -0.094 0.000 2.440 21 G HA2 -0.271 3.690 3.960 0.000 0.000 0.218 21 G HA3 -0.271 3.690 3.960 0.000 0.000 0.218 21 G C 1.464 175.826 174.900 -0.897 0.000 1.154 21 G CA 1.256 45.939 45.100 -0.694 0.000 0.767 21 G HN 0.555 nan 8.290 nan 0.000 0.552 22 F N 0.229 119.960 119.950 -0.364 0.000 2.095 22 F HA -0.092 4.435 4.527 0.000 0.000 0.298 22 F C 2.342 177.773 175.800 -0.615 0.000 1.104 22 F CA 1.340 59.155 58.000 -0.308 0.000 1.232 22 F CB -0.350 38.526 39.000 -0.207 0.000 0.987 22 F HN 0.145 nan 8.300 nan 0.000 0.475 23 Y N 0.191 120.022 120.300 -0.781 0.000 2.242 23 Y HA -0.135 4.415 4.550 0.000 0.000 0.291 23 Y C 2.487 177.933 175.900 -0.758 0.000 1.137 23 Y CA 1.496 59.099 58.100 -0.828 0.000 1.181 23 Y CB -0.726 37.417 38.460 -0.528 0.000 0.989 23 Y HN -0.044 nan 8.280 nan 0.000 0.527 24 V N -0.457 119.114 119.914 -0.572 0.000 2.343 24 V HA -0.211 3.909 4.120 0.000 0.000 0.247 24 V C 1.753 177.482 176.094 -0.608 0.000 1.051 24 V CA 1.305 63.286 62.300 -0.531 0.000 1.036 24 V CB -1.473 29.982 31.823 -0.614 0.000 0.654 24 V HN 0.423 nan 8.190 nan 0.000 0.451 28 G N 1.663 110.345 108.800 -0.196 0.000 2.143 28 G HA2 -0.282 3.678 3.960 0.000 0.000 0.248 28 G HA3 -0.282 3.678 3.960 0.000 0.000 0.248 28 G C 0.040 174.909 174.900 -0.051 0.000 0.991 28 G CA 0.659 45.707 45.100 -0.087 0.000 0.689 28 G HN 0.122 nan 8.290 nan 0.000 0.522 29 L N 0.729 121.912 121.223 -0.067 0.000 2.332 29 L HA 0.727 5.067 4.340 0.000 0.000 0.269 29 L C 1.127 178.044 176.870 0.079 0.000 1.016 29 L CA -0.529 54.306 54.840 -0.007 0.000 0.809 29 L CB 1.766 43.808 42.059 -0.029 0.000 1.280 29 L HN 0.333 nan 8.230 nan 0.000 0.447 30 S N 0.580 116.301 115.700 0.036 0.000 2.610 30 S HA 0.778 5.248 4.470 0.000 0.000 0.273 30 S C -0.703 173.905 174.600 0.013 0.000 1.274 30 S CA -0.542 57.632 58.200 -0.044 0.000 1.023 30 S CB 1.066 64.205 63.200 -0.101 0.000 0.962 30 S HN 0.459 nan 8.310 nan 0.000 0.523 31 F N -1.430 118.370 119.950 -0.250 0.000 2.665 31 F HA 0.727 5.254 4.527 0.000 0.000 0.308 31 F C -0.825 174.705 175.800 -0.450 0.000 1.112 31 F CA -1.305 56.483 58.000 -0.354 0.000 0.972 31 F CB 1.524 40.273 39.000 -0.418 0.000 1.295 31 F HN 0.827 nan 8.300 nan 0.000 0.440 32 R N 2.329 122.628 120.500 -0.335 0.000 2.599 32 R HA 0.683 5.023 4.340 0.000 0.000 0.295 32 R C -2.264 173.824 176.300 -0.352 0.000 0.963 32 R CA -0.548 55.315 56.100 -0.396 0.000 0.883 32 R CB 1.387 31.472 30.300 -0.359 0.000 1.171 32 R HN 0.673 nan 8.270 nan 0.000 0.450 33 F N 3.219 123.104 119.950 -0.108 0.000 2.415 33 F HA 0.404 4.931 4.527 0.000 0.000 0.348 33 F C -0.230 175.586 175.800 0.027 0.000 1.119 33 F CA -0.621 57.376 58.000 -0.005 0.000 1.069 33 F CB 2.139 41.141 39.000 0.004 0.000 1.124 33 F HN 0.111 nan 8.300 nan 0.000 0.472 34 V N 3.332 123.403 119.914 0.262 0.000 2.444 34 V HA 0.493 4.613 4.120 0.000 0.000 0.294 34 V C -0.961 175.280 176.094 0.244 0.000 1.022 34 V CA -0.572 61.861 62.300 0.222 0.000 0.850 34 V CB 1.681 33.626 31.823 0.203 0.000 0.992 34 V HN 0.679 nan 8.190 nan 0.000 0.426 35 D N 5.874 126.410 120.400 0.227 0.000 2.937 35 D HA 0.316 4.956 4.640 0.000 0.000 0.215 35 D C -2.243 174.166 176.300 0.183 0.000 1.274 35 D CA -1.160 52.963 54.000 0.204 0.000 0.869 35 D CB 3.700 44.610 40.800 0.184 0.000 1.675 35 D HN 0.231 nan 8.370 nan 0.000 0.538 36 P HA -0.036 nan 4.420 nan 0.000 0.223 36 P C 1.012 178.407 177.300 0.158 0.000 1.151 36 P CA 0.005 63.219 63.100 0.190 0.000 0.787 36 P CB 0.686 32.512 31.700 0.210 0.000 0.788 37 L N 3.101 124.376 121.223 0.087 0.000 2.490 37 L HA 0.111 4.451 4.340 0.000 0.000 0.274 37 L C -1.231 175.598 176.870 -0.069 0.000 1.201 37 L CA -1.535 53.220 54.840 -0.142 0.000 0.869 37 L CB -0.191 41.734 42.059 -0.223 0.000 1.123 37 L HN -0.144 nan 8.230 nan 0.000 0.484 38 P HA -0.082 nan 4.420 nan 0.000 0.234 38 P C -0.709 176.582 177.300 -0.014 0.000 1.167 38 P CA 0.739 63.851 63.100 0.019 0.000 0.763 38 P CB 0.068 31.826 31.700 0.097 0.000 0.835 39 E N -1.328 118.817 120.200 -0.092 0.000 2.430 39 E HA 0.570 4.920 4.350 0.000 0.000 0.279 39 E C -3.288 173.226 176.600 -0.142 0.000 1.003 39 E CA -2.880 53.446 56.400 -0.124 0.000 0.801 39 E CB 0.716 30.335 29.700 -0.135 0.000 1.313 39 E HN -0.249 nan 8.360 nan 0.000 0.459 40 P HA 0.249 nan 4.420 nan 0.000 0.272 40 P C 0.453 177.671 177.300 -0.135 0.000 1.230 40 P CA 1.035 64.051 63.100 -0.141 0.000 0.788 40 P CB 0.697 32.289 31.700 -0.180 0.000 0.949 41 G N -0.597 108.145 108.800 -0.096 0.000 2.284 41 G HA2 0.053 4.013 3.960 0.000 0.000 0.201 41 G HA3 0.053 4.013 3.960 0.000 0.000 0.201 41 G C 0.715 175.570 174.900 -0.076 0.000 0.998 41 G CA 0.356 45.396 45.100 -0.101 0.000 0.651 41 G HN 0.926 nan 8.290 nan 0.000 0.489 42 G N 0.515 109.294 108.800 -0.035 0.000 2.634 42 G HA2 -0.394 3.566 3.960 0.000 0.000 0.309 42 G HA3 -0.394 3.566 3.960 0.000 0.000 0.309 42 G C 1.016 175.955 174.900 0.065 0.000 1.265 42 G CA 1.640 46.804 45.100 0.108 0.000 0.998 42 G HN 1.131 nan 8.290 nan 0.000 0.551 43 Q N -0.490 119.476 119.800 0.278 0.000 2.135 43 Q HA -0.055 4.285 4.340 0.000 0.000 0.204 43 Q C 2.944 178.944 176.000 -0.000 0.000 0.981 43 Q CA 1.702 57.684 55.803 0.298 0.000 0.856 43 Q CB -0.213 28.754 28.738 0.382 0.000 0.902 43 Q HN 0.475 nan 8.270 nan 0.000 0.425 44 L N -0.206 120.890 121.223 -0.211 0.000 1.989 44 L HA -0.199 4.141 4.340 0.000 0.000 0.211 44 L C 2.398 178.971 176.870 -0.495 0.000 1.071 44 L CA 1.911 56.349 54.840 -0.670 0.000 0.749 44 L CB -1.086 40.703 42.059 -0.451 0.000 0.890 44 L HN 0.144 nan 8.230 nan 0.000 0.431 45 T N -0.740 113.622 114.554 -0.320 0.000 2.777 45 T HA -0.115 4.236 4.350 0.000 0.000 0.266 45 T C 1.909 176.427 174.700 -0.305 0.000 1.040 45 T CA 1.321 63.245 62.100 -0.294 0.000 1.141 45 T CB -0.289 68.418 68.868 -0.268 0.000 0.868 45 T HN 0.402 nan 8.240 nan 0.000 0.444 46 A N 0.561 123.142 122.820 -0.399 0.000 1.930 46 A HA 0.227 4.547 4.320 0.000 0.000 0.215 46 A C 2.113 179.593 177.584 -0.174 0.000 1.176 46 A CA 0.873 52.635 52.037 -0.458 0.000 0.632 46 A CB -0.362 17.929 19.000 -1.183 0.000 0.819 46 A HN 0.465 nan 8.150 nan 0.000 0.445 47 L N -2.454 118.750 121.223 -0.032 0.000 2.470 47 L HA 0.159 4.499 4.340 0.000 0.000 0.219 47 L C 0.734 177.770 176.870 0.275 0.000 1.071 47 L CA 0.492 55.439 54.840 0.179 0.000 0.850 47 L CB 0.169 42.426 42.059 0.329 0.000 1.040 47 L HN 0.711 nan 8.230 nan 0.000 0.475 48 Y N -3.421 116.878 120.300 -0.003 0.000 2.885 48 Y HA 0.361 4.911 4.550 0.000 0.000 0.258 48 Y C -2.304 173.597 175.900 0.002 0.000 0.926 48 Y CA -1.470 56.636 58.100 0.009 0.000 1.121 48 Y CB -0.737 37.738 38.460 0.025 0.000 1.213 48 Y HN -0.175 nan 8.280 nan 0.000 0.648 49 P HA -0.239 nan 4.420 nan 0.000 0.219 49 P C 0.987 178.308 177.300 0.034 0.000 1.146 49 P CA 1.881 64.882 63.100 -0.166 0.000 0.808 49 P CB 0.413 31.986 31.700 -0.210 0.000 0.779 50 E N 0.772 121.028 120.200 0.094 0.000 2.489 50 E HA 0.004 4.354 4.350 0.000 0.000 0.193 50 E C 0.174 176.807 176.600 0.055 0.000 1.057 50 E CA 0.302 56.787 56.400 0.140 0.000 0.866 50 E CB -0.192 29.601 29.700 0.154 0.000 0.916 50 E HN 0.274 nan 8.360 nan 0.000 0.500 51 K N 0.634 121.132 120.400 0.164 0.000 2.123 51 K HA 0.297 4.617 4.320 0.000 0.000 0.259 51 K C -0.823 175.867 176.600 0.150 0.000 0.960 51 K CA -0.939 55.458 56.287 0.183 0.000 0.872 51 K CB 0.952 33.608 32.500 0.260 0.000 1.079 51 K HN -0.116 nan 8.250 nan 0.000 0.440 52 Y N 1.449 121.745 120.300 -0.007 0.000 2.346 52 Y HA 0.195 4.746 4.550 0.000 0.000 0.330 52 Y C 0.492 176.102 175.900 -0.482 0.000 1.178 52 Y CA -0.221 57.655 58.100 -0.374 0.000 1.331 52 Y CB 0.490 38.592 38.460 -0.597 0.000 1.253 52 Y HN 0.303 nan 8.280 nan 0.000 0.529 53 I N 3.475 123.869 120.570 -0.293 0.000 2.474 53 I HA 0.158 4.328 4.170 0.000 0.000 0.294 53 I C -0.687 175.168 176.117 -0.438 0.000 1.005 53 I CA -0.569 60.579 61.300 -0.253 0.000 1.113 53 I CB 1.462 39.444 38.000 -0.030 0.000 1.289 53 I HN 0.611 nan 8.210 nan 0.000 0.436 54 Y N 1.443 121.777 120.300 0.057 0.000 2.430 54 Y HA 0.048 4.598 4.550 0.000 0.000 0.248 54 Y C 1.167 177.096 175.900 0.049 0.000 1.108 54 Y CA -0.518 57.600 58.100 0.030 0.000 1.264 54 Y CB 0.143 38.603 38.460 0.001 0.000 1.172 54 Y HN 0.568 nan 8.280 nan 0.000 0.520 55 D N -0.322 120.178 120.400 0.168 0.000 2.615 55 D HA 0.134 4.775 4.640 0.000 0.000 0.236 55 D C -0.423 175.953 176.300 0.127 0.000 1.233 55 D CA 0.138 54.217 54.000 0.133 0.000 0.829 55 D CB -0.295 40.567 40.800 0.103 0.000 1.024 55 D HN -0.055 nan 8.370 nan 0.000 0.490 56 V N 1.115 121.125 119.914 0.161 0.000 2.383 56 V HA 0.542 4.662 4.120 0.000 0.000 0.275 56 V C 0.790 177.053 176.094 0.282 0.000 1.036 56 V CA -1.244 61.191 62.300 0.225 0.000 0.889 56 V CB 0.940 32.895 31.823 0.222 0.000 0.985 56 V HN 0.427 nan 8.190 nan 0.000 0.459 57 A N 4.287 127.240 122.820 0.222 0.000 2.561 57 A HA 0.460 4.780 4.320 0.000 0.000 0.251 57 A C 1.559 179.192 177.584 0.083 0.000 1.062 57 A CA 0.881 53.001 52.037 0.138 0.000 0.761 57 A CB -0.659 18.399 19.000 0.096 0.000 0.986 57 A HN 2.149 nan 8.150 nan 0.000 0.510 58 G N 1.252 110.045 108.800 -0.011 0.000 2.195 58 G HA2 -0.222 3.738 3.960 0.000 0.000 0.246 58 G HA3 -0.222 3.738 3.960 0.000 0.000 0.246 58 G C -0.057 174.636 174.900 -0.345 0.000 0.984 58 G CA 0.307 45.283 45.100 -0.207 0.000 0.633 58 G HN 0.832 nan 8.290 nan 0.000 0.525 59 F N 1.090 121.044 119.950 0.007 0.000 2.359 59 F HA 0.485 5.013 4.527 0.000 0.000 0.369 59 F C -0.981 174.823 175.800 0.006 0.000 1.084 59 F CA -2.100 55.901 58.000 0.000 0.000 1.096 59 F CB 1.968 40.971 39.000 0.006 0.000 1.335 59 F HN -0.159 nan 8.300 nan 0.000 0.457 60 P HA -0.174 nan 4.420 nan 0.000 0.217 60 P C -0.380 176.996 177.300 0.126 0.000 1.148 60 P CA 1.318 64.472 63.100 0.091 0.000 0.828 60 P CB 0.258 31.975 31.700 0.027 0.000 0.783 61 K N -1.473 118.971 120.400 0.074 0.000 2.570 61 K HA 0.499 4.819 4.320 0.000 0.000 0.256 61 K C -2.315 174.235 176.600 -0.084 0.000 0.939 61 K CA -0.814 55.408 56.287 -0.108 0.000 0.833 61 K CB 2.057 34.367 32.500 -0.317 0.000 1.318 61 K HN -0.269 nan 8.250 nan 0.000 0.433 62 V N 4.959 124.808 119.914 -0.107 0.000 2.852 62 V HA 0.407 4.528 4.120 0.000 0.000 0.300 62 V C -1.685 174.422 176.094 0.021 0.000 1.205 62 V CA -0.670 61.606 62.300 -0.040 0.000 0.940 62 V CB 1.365 33.017 31.823 -0.285 0.000 1.047 62 V HN 0.755 nan 8.190 nan 0.000 0.429 63 Y N 4.188 124.537 120.300 0.082 0.000 2.497 63 Y HA 0.370 4.920 4.550 0.000 0.000 0.334 63 Y C 1.572 177.398 175.900 -0.122 0.000 1.199 63 Y CA 0.908 58.939 58.100 -0.114 0.000 1.425 63 Y CB 1.314 39.635 38.460 -0.232 0.000 1.291 63 Y HN 0.854 nan 8.280 nan 0.000 0.562 64 A N 3.595 126.443 122.820 0.047 0.000 1.948 64 A HA -0.245 4.075 4.320 0.000 0.000 0.220 64 A C 2.242 179.749 177.584 -0.128 0.000 1.177 64 A CA 2.054 54.013 52.037 -0.131 0.000 0.636 64 A CB -0.527 18.230 19.000 -0.405 0.000 0.815 64 A HN 0.879 nan 8.150 nan 0.000 0.449 65 K N -0.680 119.683 120.400 -0.061 0.000 2.057 65 K HA -0.180 4.140 4.320 0.000 0.000 0.207 65 K C 1.185 177.753 176.600 -0.053 0.000 1.049 65 K CA 1.616 57.850 56.287 -0.087 0.000 0.931 65 K CB -0.151 32.299 32.500 -0.084 0.000 0.714 65 K HN 0.420 nan 8.250 nan 0.000 0.440 66 D N 0.672 121.081 120.400 0.016 0.000 2.224 66 D HA -0.134 4.506 4.640 0.000 0.000 0.205 66 D C 1.795 178.056 176.300 -0.065 0.000 0.965 66 D CA 0.550 54.555 54.000 0.008 0.000 0.852 66 D CB 0.001 40.854 40.800 0.089 0.000 0.947 66 D HN 0.146 nan 8.370 nan 0.000 0.494 67 L N 0.691 121.841 121.223 -0.122 0.000 2.056 67 L HA -0.106 4.234 4.340 0.000 0.000 0.207 67 L C 2.157 178.977 176.870 -0.084 0.000 1.078 67 L CA 1.219 55.948 54.840 -0.186 0.000 0.749 67 L CB -0.439 41.496 42.059 -0.206 0.000 0.901 67 L HN -0.169 nan 8.230 nan 0.000 0.433 68 V N -0.143 119.725 119.914 -0.077 0.000 2.295 68 V HA -0.317 3.803 4.120 0.000 0.000 0.246 68 V C 2.610 178.677 176.094 -0.045 0.000 1.049 68 V CA 2.101 64.366 62.300 -0.058 0.000 1.024 68 V CB -0.716 31.045 31.823 -0.103 0.000 0.648 68 V HN 0.448 nan 8.190 nan 0.000 0.447 69 K N 0.140 120.507 120.400 -0.056 0.000 2.063 69 K HA -0.150 4.171 4.320 0.000 0.000 0.208 69 K C 2.250 178.842 176.600 -0.012 0.000 1.048 69 K CA 1.529 57.791 56.287 -0.041 0.000 0.928 69 K CB -0.682 31.793 32.500 -0.042 0.000 0.713 69 K HN 0.575 nan 8.250 nan 0.000 0.442 70 G N 1.311 110.105 108.800 -0.011 0.000 2.421 70 G HA2 -0.229 3.731 3.960 0.000 0.000 0.216 70 G HA3 -0.229 3.731 3.960 0.000 0.000 0.216 70 G C 1.480 176.386 174.900 0.010 0.000 1.171 70 G CA 0.596 45.701 45.100 0.009 0.000 0.775 70 G HN 0.104 nan 8.290 nan 0.000 0.543 71 L N 0.156 121.387 121.223 0.015 0.000 2.056 71 L HA -0.069 4.271 4.340 0.000 0.000 0.207 71 L C 2.995 179.929 176.870 0.106 0.000 1.078 71 L CA 0.372 55.246 54.840 0.056 0.000 0.749 71 L CB -0.468 41.655 42.059 0.107 0.000 0.901 71 L HN 0.084 nan 8.230 nan 0.000 0.433 72 V N -0.071 119.893 119.914 0.083 0.000 2.343 72 V HA -0.306 3.814 4.120 0.000 0.000 0.247 72 V C 2.480 178.656 176.094 0.138 0.000 1.051 72 V CA 2.050 64.423 62.300 0.121 0.000 1.036 72 V CB -0.420 31.421 31.823 0.029 0.000 0.654 72 V HN 0.506 nan 8.190 nan 0.000 0.451 73 E N -0.292 119.954 120.200 0.077 0.000 2.150 73 E HA -0.291 4.059 4.350 0.000 0.000 0.193 73 E C 2.271 178.920 176.600 0.081 0.000 0.985 73 E CA 1.339 57.778 56.400 0.065 0.000 0.814 73 E CB -0.036 29.683 29.700 0.031 0.000 0.752 73 E HN 0.704 nan 8.360 nan 0.000 0.466 74 Q N 0.297 120.140 119.800 0.072 0.000 2.167 74 Q HA -0.121 4.219 4.340 0.000 0.000 0.202 74 Q C 2.157 178.320 176.000 0.272 0.000 0.970 74 Q CA 1.681 57.509 55.803 0.041 0.000 0.855 74 Q CB 0.178 28.825 28.738 -0.151 0.000 0.911 74 Q HN 0.350 nan 8.270 nan 0.000 0.438 75 V N -2.847 117.285 119.914 0.363 0.000 2.878 75 V HA 0.167 4.287 4.120 0.000 0.000 0.250 75 V C 2.194 178.575 176.094 0.477 0.000 1.075 75 V CA 1.021 63.682 62.300 0.601 0.000 1.096 75 V CB -0.993 31.202 31.823 0.620 0.000 0.724 75 V HN 0.322 nan 8.190 nan 0.000 0.467 76 A N 1.635 124.633 122.820 0.296 0.000 1.915 76 A HA -0.170 4.150 4.320 0.000 0.000 0.220 76 A C 0.745 178.369 177.584 0.065 0.000 1.198 76 A CA 2.646 54.796 52.037 0.189 0.000 0.647 76 A CB -2.224 16.850 19.000 0.122 0.000 0.825 76 A HN 0.629 nan 8.150 nan 0.000 0.456 77 P HA -0.123 nan 4.420 nan 0.000 0.221 77 P C 0.578 177.659 177.300 -0.365 0.000 1.145 77 P CA 0.936 63.859 63.100 -0.295 0.000 0.795 77 P CB -0.188 31.213 31.700 -0.498 0.000 0.775 78 F N -1.536 118.492 119.950 0.129 0.000 2.692 78 F HA 0.179 4.707 4.527 0.000 0.000 0.303 78 F C 0.221 176.008 175.800 -0.021 0.000 1.114 78 F CA -0.571 57.490 58.000 0.100 0.000 1.361 78 F CB -1.308 37.837 39.000 0.241 0.000 1.063 78 F HN -0.179 nan 8.300 nan 0.000 0.550 79 N N 0.707 119.454 118.700 0.078 0.000 2.650 79 N HA -0.168 4.572 4.740 0.000 0.000 0.272 79 N C -2.696 172.678 175.510 -0.227 0.000 1.058 79 N CA -0.113 52.921 53.050 -0.026 0.000 0.765 79 N CB -1.049 37.417 38.487 -0.036 0.000 0.902 79 N HN 0.185 nan 8.380 nan 0.000 0.551 80 P HA 0.179 nan 4.420 nan 0.000 0.274 80 P C -0.366 176.674 177.300 -0.432 0.000 1.246 80 P CA -0.380 62.301 63.100 -0.698 0.000 0.795 80 P CB 1.017 32.517 31.700 -0.333 0.000 1.006 81 V N 2.472 122.078 119.914 -0.513 0.000 2.333 81 V HA 0.163 4.284 4.120 0.000 0.000 0.274 81 V C -0.385 175.600 176.094 -0.181 0.000 1.028 81 V CA -0.392 61.752 62.300 -0.260 0.000 0.851 81 V CB -0.222 31.436 31.823 -0.275 0.000 1.000 81 V HN 0.374 nan 8.190 nan 0.000 0.456 82 Y N 2.463 122.809 120.300 0.075 0.000 2.425 82 Y HA 0.315 4.866 4.550 0.000 0.000 0.347 82 Y C 1.077 177.022 175.900 0.076 0.000 0.976 82 Y CA -0.106 58.085 58.100 0.152 0.000 1.190 82 Y CB 1.487 40.030 38.460 0.138 0.000 1.136 82 Y HN 0.552 nan 8.280 nan 0.000 0.517 83 S N 5.356 121.173 115.700 0.195 0.000 2.497 83 S HA 0.383 4.853 4.470 0.000 0.000 0.193 83 S C -0.065 174.657 174.600 0.202 0.000 1.360 83 S CA -0.580 57.700 58.200 0.134 0.000 1.204 83 S CB -0.472 62.702 63.200 -0.043 0.000 1.171 83 S HN 0.460 nan 8.310 nan 0.000 0.502 84 L N 0.449 121.800 121.223 0.213 0.000 2.456 84 L HA 0.586 4.926 4.340 0.000 0.000 0.257 84 L C 1.424 178.391 176.870 0.163 0.000 1.162 84 L CA -0.409 54.541 54.840 0.183 0.000 0.808 84 L CB 0.198 42.342 42.059 0.142 0.000 1.136 84 L HN 0.588 nan 8.230 nan 0.000 0.466 85 G N 0.478 109.370 108.800 0.153 0.000 2.143 85 G HA2 -0.211 3.749 3.960 0.000 0.000 0.249 85 G HA3 -0.211 3.749 3.960 0.000 0.000 0.249 85 G C -0.056 174.944 174.900 0.168 0.000 0.981 85 G CA -0.109 45.086 45.100 0.158 0.000 0.665 85 G HN 0.684 nan 8.290 nan 0.000 0.528 86 E N -0.746 119.563 120.200 0.182 0.000 2.272 86 E HA 0.565 4.915 4.350 0.000 0.000 0.269 86 E C -0.208 176.510 176.600 0.196 0.000 0.877 86 E CA -0.994 55.520 56.400 0.189 0.000 0.755 86 E CB 2.077 31.914 29.700 0.228 0.000 1.192 86 E HN 0.272 nan 8.360 nan 0.000 0.422 87 R N 1.277 121.886 120.500 0.182 0.000 2.532 87 R HA 0.603 4.943 4.340 0.000 0.000 0.295 87 R C -0.977 175.451 176.300 0.214 0.000 0.968 87 R CA -0.496 55.719 56.100 0.192 0.000 0.916 87 R CB 1.315 31.712 30.300 0.163 0.000 1.124 87 R HN 0.595 nan 8.270 nan 0.000 0.463 88 A N 3.714 126.695 122.820 0.268 0.000 2.395 88 A HA 0.148 4.468 4.320 0.000 0.000 0.286 88 A C 0.312 178.147 177.584 0.419 0.000 1.193 88 A CA -0.357 51.861 52.037 0.302 0.000 0.852 88 A CB 0.434 19.626 19.000 0.319 0.000 1.118 88 A HN 0.912 nan 8.150 nan 0.000 0.524 89 E N 1.432 121.812 120.200 0.301 0.000 2.099 89 E HA 0.015 4.365 4.350 0.000 0.000 0.191 89 E C 0.862 177.747 176.600 0.475 0.000 0.962 89 E CA 1.662 58.256 56.400 0.323 0.000 0.826 89 E CB -0.104 29.703 29.700 0.179 0.000 0.788 89 E HN 0.804 nan 8.360 nan 0.000 0.461 90 T N -0.868 113.829 114.554 0.237 0.000 2.907 90 T HA 0.605 4.956 4.350 0.000 0.000 0.292 90 T C -0.742 173.769 174.700 -0.314 0.000 1.043 90 T CA -0.963 61.195 62.100 0.097 0.000 1.003 90 T CB 1.895 70.809 68.868 0.077 0.000 1.084 90 T HN -0.031 nan 8.240 nan 0.000 0.483 91 L N 1.765 122.640 121.223 -0.579 0.000 2.415 91 L HA 0.643 4.983 4.340 0.000 0.000 0.268 91 L C -1.073 175.682 176.870 -0.191 0.000 0.984 91 L CA -0.243 54.243 54.840 -0.589 0.000 0.853 91 L CB 1.190 42.559 42.059 -1.150 0.000 1.215 91 L HN 0.732 nan 8.230 nan 0.000 0.419 92 E N 3.726 123.905 120.200 -0.034 0.000 2.288 92 E HA 0.447 4.797 4.350 0.000 0.000 0.268 92 E C -1.189 175.479 176.600 0.112 0.000 0.885 92 E CA -0.786 55.642 56.400 0.048 0.000 0.767 92 E CB 2.823 32.536 29.700 0.021 0.000 1.220 92 E HN 0.489 nan 8.360 nan 0.000 0.427 93 R N 1.767 122.299 120.500 0.054 0.000 2.255 93 R HA 0.254 4.594 4.340 0.000 0.000 0.326 93 R C -0.759 175.482 176.300 -0.099 0.000 0.986 93 R CA -0.161 55.872 56.100 -0.112 0.000 0.847 93 R CB 0.657 30.837 30.300 -0.200 0.000 1.111 93 R HN 0.462 nan 8.270 nan 0.000 0.452 94 E N 3.452 123.583 120.200 -0.114 0.000 2.207 94 E HA 0.251 4.602 4.350 0.000 0.000 0.250 94 E C 0.287 176.831 176.600 -0.092 0.000 0.890 94 E CA -0.147 56.210 56.400 -0.073 0.000 0.749 94 E CB 1.686 31.364 29.700 -0.036 0.000 1.193 94 E HN 1.012 nan 8.360 nan 0.000 0.423 95 G N 4.305 113.052 108.800 -0.089 0.000 2.574 95 G HA2 -0.404 3.556 3.960 0.000 0.000 0.301 95 G HA3 -0.404 3.556 3.960 0.000 0.000 0.301 95 G C 0.371 175.201 174.900 -0.116 0.000 1.166 95 G CA 0.625 45.675 45.100 -0.084 0.000 0.971 95 G HN 0.599 nan 8.290 nan 0.000 0.542 96 D N 1.158 121.498 120.400 -0.101 0.000 2.340 96 D HA 0.472 5.113 4.640 0.000 0.000 0.217 96 D C 0.890 177.124 176.300 -0.110 0.000 1.081 96 D CA 0.253 54.191 54.000 -0.102 0.000 0.842 96 D CB 0.320 41.079 40.800 -0.069 0.000 0.934 96 D HN 0.410 nan 8.370 nan 0.000 0.511 97 L N -0.486 120.654 121.223 -0.138 0.000 2.309 97 L HA 0.522 4.862 4.340 0.000 0.000 0.261 97 L C -0.833 175.908 176.870 -0.216 0.000 1.021 97 L CA -1.154 53.637 54.840 -0.082 0.000 0.823 97 L CB 1.555 43.640 42.059 0.045 0.000 1.366 97 L HN -0.203 nan 8.230 nan 0.000 0.423 98 F N 0.801 120.795 119.950 0.074 0.000 2.480 98 F HA 0.494 5.021 4.527 0.000 0.000 0.329 98 F C 0.110 175.922 175.800 0.019 0.000 1.091 98 F CA -0.554 57.459 58.000 0.022 0.000 0.972 98 F CB 1.751 40.750 39.000 -0.002 0.000 1.150 98 F HN 0.200 nan 8.300 nan 0.000 0.467 99 K N 2.661 123.167 120.400 0.177 0.000 2.345 99 K HA 0.746 5.066 4.320 0.000 0.000 0.255 99 K C -1.987 174.633 176.600 0.033 0.000 0.934 99 K CA -0.532 55.813 56.287 0.096 0.000 0.801 99 K CB 1.690 34.220 32.500 0.051 0.000 1.137 99 K HN 0.505 nan 8.250 nan 0.000 0.424 100 V N 3.545 123.476 119.914 0.029 0.000 2.444 100 V HA 0.329 4.449 4.120 0.000 0.000 0.294 100 V C -0.387 175.696 176.094 -0.019 0.000 1.022 100 V CA -0.762 61.523 62.300 -0.024 0.000 0.850 100 V CB 1.696 33.516 31.823 -0.005 0.000 0.992 100 V HN 0.969 nan 8.190 nan 0.000 0.426 101 T N 0.751 115.288 114.554 -0.028 0.000 2.795 101 T HA 0.631 4.981 4.350 0.000 0.000 0.282 101 T C 0.108 174.814 174.700 0.010 0.000 0.980 101 T CA -0.445 61.629 62.100 -0.044 0.000 1.012 101 T CB 1.439 70.294 68.868 -0.022 0.000 0.936 101 T HN 0.786 nan 8.240 nan 0.000 0.457 102 T N -0.419 114.125 114.554 -0.016 0.000 2.862 102 T HA 0.366 4.716 4.350 0.000 0.000 0.276 102 T C 1.622 176.361 174.700 0.065 0.000 0.974 102 T CA -0.205 61.935 62.100 0.066 0.000 0.966 102 T CB 0.919 69.849 68.868 0.103 0.000 1.072 102 T HN 0.768 nan 8.240 nan 0.000 0.538 103 S N -0.218 115.540 115.700 0.097 0.000 2.547 103 S HA -0.074 4.396 4.470 0.000 0.000 0.235 103 S C 1.305 175.945 174.600 0.067 0.000 0.980 103 S CA 0.266 58.517 58.200 0.084 0.000 0.941 103 S CB -0.422 62.837 63.200 0.098 0.000 0.763 103 S HN 0.666 nan 8.310 nan 0.000 0.532 104 Q N 0.269 120.107 119.800 0.064 0.000 2.220 104 Q HA 0.303 4.643 4.340 0.000 0.000 0.205 104 Q C 1.397 177.407 176.000 0.017 0.000 0.865 104 Q CA 0.525 56.359 55.803 0.052 0.000 0.960 104 Q CB 0.342 29.126 28.738 0.078 0.000 1.097 104 Q HN 0.741 nan 8.270 nan 0.000 0.493 105 G N 1.306 110.106 108.800 -0.001 0.000 2.205 105 G HA2 -0.302 3.659 3.960 0.000 0.000 0.261 105 G HA3 -0.302 3.659 3.960 0.000 0.000 0.261 105 G C 0.224 175.075 174.900 -0.082 0.000 0.980 105 G CA 0.272 45.357 45.100 -0.026 0.000 0.632 105 G HN 0.451 nan 8.290 nan 0.000 0.533 106 N N 0.722 119.338 118.700 -0.140 0.000 2.453 106 N HA 0.499 5.239 4.740 0.000 0.000 0.253 106 N C 0.134 175.382 175.510 -0.437 0.000 1.252 106 N CA 0.483 53.333 53.050 -0.332 0.000 0.917 106 N CB 0.699 38.884 38.487 -0.503 0.000 1.117 106 N HN 0.682 nan 8.380 nan 0.000 0.442 107 A N 2.108 124.636 122.820 -0.486 0.000 2.466 107 A HA 0.398 4.718 4.320 0.000 0.000 0.291 107 A C -1.538 175.885 177.584 -0.268 0.000 1.234 107 A CA -0.553 51.297 52.037 -0.312 0.000 0.752 107 A CB 0.058 18.982 19.000 -0.127 0.000 1.153 107 A HN 0.561 nan 8.150 nan 0.000 0.458 108 Y N 0.812 121.135 120.300 0.038 0.000 2.419 108 Y HA 0.693 5.243 4.550 0.000 0.000 0.328 108 Y C 1.178 177.112 175.900 0.055 0.000 1.162 108 Y CA -0.490 57.634 58.100 0.040 0.000 1.174 108 Y CB 1.689 40.161 38.460 0.020 0.000 1.228 108 Y HN 0.649 nan 8.280 nan 0.000 0.473 109 T N -0.945 113.765 114.554 0.260 0.000 2.916 109 T HA 0.985 5.335 4.350 0.000 0.000 0.292 109 T C -0.767 174.021 174.700 0.145 0.000 1.055 109 T CA -0.764 61.485 62.100 0.248 0.000 1.009 109 T CB 2.023 71.092 68.868 0.334 0.000 1.118 109 T HN 1.010 nan 8.240 nan 0.000 0.497 110 A N 0.700 123.628 122.820 0.180 0.000 2.608 110 A HA 0.656 4.977 4.320 0.000 0.000 0.292 110 A C 0.289 178.047 177.584 0.291 0.000 1.066 110 A CA -0.951 51.108 52.037 0.037 0.000 0.676 110 A CB 1.175 20.180 19.000 0.008 0.000 1.277 110 A HN 0.797 nan 8.150 nan 0.000 0.413 111 K N -0.027 120.531 120.400 0.262 0.000 2.305 111 K HA 0.401 4.721 4.320 0.000 0.000 0.199 111 K C 0.613 177.526 176.600 0.520 0.000 1.047 111 K CA 1.344 57.832 56.287 0.335 0.000 0.976 111 K CB 0.339 32.983 32.500 0.239 0.000 0.765 111 K HN 0.850 nan 8.250 nan 0.000 0.474 112 A N 0.640 123.702 122.820 0.403 0.000 2.587 112 A HA 0.615 4.936 4.320 0.000 0.000 0.293 112 A C -1.356 176.249 177.584 0.035 0.000 1.087 112 A CA -0.653 51.580 52.037 0.327 0.000 0.692 112 A CB 1.892 21.079 19.000 0.312 0.000 1.291 112 A HN -0.098 nan 8.150 nan 0.000 0.407 113 V N 1.653 121.458 119.914 -0.183 0.000 2.709 113 V HA 0.505 4.625 4.120 0.000 0.000 0.308 113 V C -0.800 175.236 176.094 -0.098 0.000 1.062 113 V CA -0.227 61.930 62.300 -0.239 0.000 0.901 113 V CB 1.745 33.247 31.823 -0.535 0.000 1.003 113 V HN 0.723 nan 8.190 nan 0.000 0.425 114 I N 5.272 125.822 120.570 -0.032 0.000 2.389 114 I HA 0.489 4.659 4.170 0.000 0.000 0.288 114 I C -0.629 175.526 176.117 0.062 0.000 0.999 114 I CA -0.390 60.938 61.300 0.047 0.000 1.129 114 I CB 1.799 39.828 38.000 0.049 0.000 1.288 114 I HN 0.418 nan 8.210 nan 0.000 0.444 115 I N 6.120 126.742 120.570 0.086 0.000 2.307 115 I HA 0.386 4.557 4.170 0.000 0.000 0.289 115 I C 0.453 176.652 176.117 0.136 0.000 1.021 115 I CA -0.130 61.249 61.300 0.132 0.000 1.224 115 I CB 1.381 39.479 38.000 0.163 0.000 1.376 115 I HN 0.661 nan 8.210 nan 0.000 0.470 116 A N 5.220 128.131 122.820 0.152 0.000 3.214 116 A HA 0.619 4.939 4.320 0.000 0.000 0.304 116 A C 1.039 178.701 177.584 0.130 0.000 0.969 116 A CA -0.277 51.846 52.037 0.143 0.000 0.986 116 A CB 0.282 19.386 19.000 0.173 0.000 1.073 116 A HN 0.791 nan 8.150 nan 0.000 0.487 117 A N -0.255 122.630 122.820 0.107 0.000 2.235 117 A HA 0.454 4.774 4.320 0.000 0.000 0.208 117 A C 1.753 179.348 177.584 0.019 0.000 1.172 117 A CA 1.307 53.389 52.037 0.075 0.000 0.786 117 A CB -0.774 18.259 19.000 0.055 0.000 0.804 117 A HN 2.199 nan 8.150 nan 0.000 0.479 118 G N -0.703 108.111 108.800 0.024 0.000 2.591 118 G HA2 -0.333 3.627 3.960 0.000 0.000 0.298 118 G HA3 -0.333 3.627 3.960 0.000 0.000 0.298 118 G C 1.023 175.892 174.900 -0.051 0.000 1.195 118 G CA 1.748 46.843 45.100 -0.007 0.000 0.989 118 G HN 1.529 nan 8.290 nan 0.000 0.551 119 V N -1.221 118.634 119.914 -0.099 0.000 3.483 119 V HA 0.679 4.800 4.120 0.000 0.000 0.301 119 V C 1.132 177.130 176.094 -0.160 0.000 1.389 119 V CA 0.983 63.214 62.300 -0.115 0.000 1.101 119 V CB -0.364 31.394 31.823 -0.108 0.000 0.971 119 V HN 2.697 nan 8.190 nan 0.000 0.434 120 G N -0.509 108.180 108.800 -0.185 0.000 2.359 120 G HA2 0.503 4.463 3.960 0.000 0.000 0.314 120 G HA3 0.503 4.463 3.960 0.000 0.000 0.314 120 G C -0.583 174.177 174.900 -0.234 0.000 1.364 120 G CA -0.316 44.669 45.100 -0.193 0.000 0.978 120 G HN 1.176 nan 8.290 nan 0.000 0.615 121 A N -0.143 122.591 122.820 -0.142 0.000 2.409 121 A HA 0.696 5.016 4.320 0.000 0.000 0.267 121 A C -0.189 177.365 177.584 -0.049 0.000 1.127 121 A CA -0.094 51.912 52.037 -0.051 0.000 0.795 121 A CB -0.077 18.938 19.000 0.025 0.000 1.061 121 A HN 0.967 nan 8.150 nan 0.000 0.502 122 F N 1.190 121.197 119.950 0.096 0.000 2.418 122 F HA 0.428 4.955 4.527 0.000 0.000 0.341 122 F C 1.066 177.012 175.800 0.243 0.000 1.120 122 F CA 0.623 58.718 58.000 0.159 0.000 1.232 122 F CB 1.092 40.164 39.000 0.120 0.000 1.175 122 F HN 0.735 nan 8.300 nan 0.000 0.569 123 E N 2.088 122.610 120.200 0.537 0.000 2.375 123 E HA 0.434 4.785 4.350 0.000 0.000 0.280 123 E C -3.199 173.410 176.600 0.015 0.000 0.972 123 E CA -2.647 53.934 56.400 0.302 0.000 0.782 123 E CB 1.876 31.642 29.700 0.110 0.000 1.229 123 E HN 0.096 nan 8.360 nan 0.000 0.439 124 P HA -0.028 nan 4.420 nan 0.000 0.264 124 P C -0.906 176.182 177.300 -0.353 0.000 1.183 124 P CA 0.077 62.754 63.100 -0.705 0.000 0.763 124 P CB 0.294 31.609 31.700 -0.641 0.000 0.807 125 R N 3.071 123.448 120.500 -0.205 0.000 2.357 125 R HA 0.469 4.809 4.340 0.000 0.000 0.296 125 R C -0.086 176.195 176.300 -0.032 0.000 1.052 125 R CA -0.591 55.463 56.100 -0.076 0.000 0.988 125 R CB 0.949 31.253 30.300 0.006 0.000 1.025 125 R HN 0.349 nan 8.270 nan 0.000 0.469 126 R N 2.022 122.513 120.500 -0.016 0.000 2.528 126 R HA 0.240 4.581 4.340 0.000 0.000 0.271 126 R C 0.912 177.283 176.300 0.118 0.000 1.056 126 R CA -0.811 55.345 56.100 0.094 0.000 1.117 126 R CB 0.694 31.026 30.300 0.053 0.000 1.085 126 R HN 0.600 nan 8.270 nan 0.000 0.530 127 I N 0.424 121.088 120.570 0.157 0.000 2.480 127 I HA 0.024 4.195 4.170 0.000 0.000 0.251 127 I C 1.383 177.565 176.117 0.109 0.000 1.124 127 I CA 1.339 62.713 61.300 0.125 0.000 1.444 127 I CB -0.775 37.303 38.000 0.129 0.000 1.098 127 I HN 1.030 nan 8.210 nan 0.000 0.428 128 G N 1.185 110.051 108.800 0.110 0.000 2.131 128 G HA2 -0.153 3.807 3.960 0.000 0.000 0.223 128 G HA3 -0.153 3.807 3.960 0.000 0.000 0.223 128 G C 0.451 175.407 174.900 0.093 0.000 0.990 128 G CA 0.148 45.302 45.100 0.089 0.000 0.671 128 G HN 0.665 nan 8.290 nan 0.000 0.521 129 A N 0.414 123.301 122.820 0.112 0.000 2.331 129 A HA 0.759 5.079 4.320 0.000 0.000 0.283 129 A C -1.633 176.015 177.584 0.106 0.000 1.142 129 A CA -1.223 50.883 52.037 0.114 0.000 0.812 129 A CB 0.507 19.589 19.000 0.137 0.000 1.074 129 A HN 0.128 nan 8.150 nan 0.000 0.497 130 P HA 0.231 nan 4.420 nan 0.000 0.264 130 P C 1.143 178.523 177.300 0.133 0.000 1.183 130 P CA 2.004 65.158 63.100 0.090 0.000 0.763 130 P CB 0.683 32.425 31.700 0.069 0.000 0.807 131 G N 2.206 111.098 108.800 0.154 0.000 2.299 131 G HA2 -0.331 3.629 3.960 0.000 0.000 0.237 131 G HA3 -0.331 3.629 3.960 0.000 0.000 0.237 131 G C 1.236 176.316 174.900 0.300 0.000 1.027 131 G CA 0.463 45.732 45.100 0.282 0.000 0.619 131 G HN 0.557 nan 8.290 nan 0.000 0.513 132 E N 0.451 120.767 120.200 0.192 0.000 2.023 132 E HA -0.141 4.209 4.350 0.000 0.000 0.196 132 E C 2.400 179.100 176.600 0.167 0.000 1.003 132 E CA 1.404 57.906 56.400 0.171 0.000 0.809 132 E CB -0.155 29.638 29.700 0.155 0.000 0.755 132 E HN 0.561 nan 8.360 nan 0.000 0.449 133 R N 0.033 120.611 120.500 0.129 0.000 2.092 133 R HA -0.149 4.191 4.340 0.000 0.000 0.231 133 R C 2.124 178.435 176.300 0.019 0.000 1.119 133 R CA 1.660 57.814 56.100 0.089 0.000 0.970 133 R CB 0.029 30.362 30.300 0.055 0.000 0.864 133 R HN 0.105 nan 8.270 nan 0.000 0.440 134 E N -0.281 119.898 120.200 -0.034 0.000 2.085 134 E HA -0.173 4.177 4.350 0.000 0.000 0.194 134 E C 1.157 177.518 176.600 -0.398 0.000 0.994 134 E CA 1.421 57.675 56.400 -0.244 0.000 0.801 134 E CB -0.117 29.363 29.700 -0.366 0.000 0.743 134 E HN 0.337 nan 8.360 nan 0.000 0.453 135 F N 0.696 120.648 119.950 0.002 0.000 2.660 135 F HA 0.178 4.705 4.527 0.000 0.000 0.302 135 F C 0.683 176.442 175.800 -0.069 0.000 1.103 135 F CA -0.233 57.751 58.000 -0.027 0.000 1.340 135 F CB 0.019 39.008 39.000 -0.019 0.000 1.048 135 F HN -0.135 nan 8.300 nan 0.000 0.551 136 E N 0.403 120.641 120.200 0.064 0.000 2.480 136 E HA 0.245 4.596 4.350 0.000 0.000 0.258 136 E C 1.340 177.909 176.600 -0.052 0.000 0.984 136 E CA 0.948 57.361 56.400 0.023 0.000 0.930 136 E CB 0.264 30.031 29.700 0.112 0.000 0.936 136 E HN 0.532 nan 8.360 nan 0.000 0.466 137 G N 4.794 113.491 108.800 -0.173 0.000 2.225 137 G HA2 -0.315 3.645 3.960 0.000 0.000 0.254 137 G HA3 -0.315 3.645 3.960 0.000 0.000 0.254 137 G C 0.663 175.460 174.900 -0.172 0.000 0.988 137 G CA 0.377 45.369 45.100 -0.180 0.000 0.625 137 G HN 0.622 nan 8.290 nan 0.000 0.527 138 R N -0.333 120.100 120.500 -0.112 0.000 2.727 138 R HA 0.488 4.828 4.340 0.000 0.000 0.410 138 R C 1.378 177.679 176.300 0.001 0.000 1.101 138 R CA 0.572 56.669 56.100 -0.006 0.000 1.045 138 R CB 0.663 31.044 30.300 0.135 0.000 1.380 138 R HN 1.088 nan 8.270 nan 0.000 0.587 139 G N -0.175 108.510 108.800 -0.191 0.000 2.624 139 G HA2 -0.196 3.764 3.960 0.000 0.000 0.190 139 G HA3 -0.196 3.764 3.960 0.000 0.000 0.190 139 G C -0.109 174.733 174.900 -0.097 0.000 1.008 139 G CA -0.569 44.482 45.100 -0.082 0.000 0.731 139 G HN 0.084 nan 8.290 nan 0.000 0.478 140 V N 1.894 121.676 119.914 -0.220 0.000 2.394 140 V HA 0.738 4.858 4.120 0.000 0.000 0.282 140 V C -0.419 175.447 176.094 -0.379 0.000 1.031 140 V CA -0.496 61.703 62.300 -0.169 0.000 0.881 140 V CB 0.867 32.641 31.823 -0.083 0.000 0.982 140 V HN 0.282 nan 8.190 nan 0.000 0.451 141 Y N 3.136 123.316 120.300 -0.200 0.000 2.536 141 Y HA 0.506 5.056 4.550 0.000 0.000 0.347 141 Y C -0.193 175.481 175.900 -0.377 0.000 1.000 141 Y CA -0.625 57.384 58.100 -0.151 0.000 1.051 141 Y CB 2.033 40.518 38.460 0.041 0.000 1.259 141 Y HN 0.532 nan 8.280 nan 0.000 0.468 142 Y N 0.070 120.474 120.300 0.173 0.000 2.527 142 Y HA 0.687 5.237 4.550 0.000 0.000 0.247 142 Y C 0.364 176.296 175.900 0.053 0.000 1.138 142 Y CA -0.026 58.109 58.100 0.057 0.000 1.228 142 Y CB 1.115 39.570 38.460 -0.008 0.000 1.252 142 Y HN 0.588 nan 8.280 nan 0.000 0.531 143 A N -0.438 122.493 122.820 0.184 0.000 2.612 143 A HA 0.711 5.032 4.320 0.000 0.000 0.293 143 A C -1.866 175.679 177.584 -0.065 0.000 1.075 143 A CA -0.611 51.459 52.037 0.056 0.000 0.680 143 A CB 0.865 19.966 19.000 0.169 0.000 1.279 143 A HN -0.182 nan 8.150 nan 0.000 0.411 144 V N 3.015 122.709 119.914 -0.367 0.000 2.294 144 V HA 0.244 4.364 4.120 0.000 0.000 0.272 144 V C 0.849 176.832 176.094 -0.185 0.000 1.027 144 V CA -0.342 61.716 62.300 -0.405 0.000 0.823 144 V CB 0.789 31.839 31.823 -1.289 0.000 1.030 144 V HN 0.962 nan 8.190 nan 0.000 0.457 145 K N 2.324 122.714 120.400 -0.017 0.000 2.167 145 K HA 0.086 4.406 4.320 0.000 0.000 0.203 145 K C 0.717 177.340 176.600 0.040 0.000 1.052 145 K CA 0.958 57.266 56.287 0.035 0.000 0.956 145 K CB 0.358 32.895 32.500 0.062 0.000 0.735 145 K HN 0.731 nan 8.250 nan 0.000 0.451 146 S N -0.540 115.175 115.700 0.026 0.000 2.533 146 S HA 0.335 4.806 4.470 0.000 0.000 0.271 146 S C -0.029 174.618 174.600 0.078 0.000 1.143 146 S CA -1.002 57.226 58.200 0.048 0.000 0.891 146 S CB 2.198 65.415 63.200 0.027 0.000 1.105 146 S HN -0.021 nan 8.310 nan 0.000 0.468 147 K N 1.186 121.652 120.400 0.111 0.000 2.283 147 K HA 0.049 4.369 4.320 0.000 0.000 0.202 147 K C 2.126 178.796 176.600 0.117 0.000 1.048 147 K CA 1.095 57.475 56.287 0.156 0.000 0.948 147 K CB -0.367 32.213 32.500 0.133 0.000 0.742 147 K HN 0.727 nan 8.250 nan 0.000 0.458 148 A N 1.615 124.463 122.820 0.047 0.000 1.972 148 A HA -0.215 4.105 4.320 0.000 0.000 0.219 148 A C 2.033 179.581 177.584 -0.060 0.000 1.169 148 A CA 1.636 53.676 52.037 0.005 0.000 0.635 148 A CB -0.338 18.660 19.000 -0.003 0.000 0.810 148 A HN 0.292 nan 8.150 nan 0.000 0.446 149 E N -0.915 119.201 120.200 -0.139 0.000 2.267 149 E HA -0.159 4.191 4.350 0.000 0.000 0.197 149 E C 0.692 176.904 176.600 -0.646 0.000 0.998 149 E CA 1.283 57.444 56.400 -0.398 0.000 0.830 149 E CB -0.345 29.006 29.700 -0.582 0.000 0.751 149 E HN 0.644 nan 8.360 nan 0.000 0.491 150 F N -0.224 119.624 119.950 -0.170 0.000 2.661 150 F HA 0.281 4.808 4.527 0.001 0.000 0.306 150 F C 0.470 176.212 175.800 -0.096 0.000 1.094 150 F CA -0.613 57.288 58.000 -0.166 0.000 1.254 150 F CB 0.179 39.057 39.000 -0.203 0.000 1.040 150 F HN -0.133 nan 8.300 nan 0.000 0.562 151 Q N 1.109 120.933 119.800 0.040 0.000 2.247 151 Q HA 0.315 4.655 4.340 0.000 0.000 0.288 151 Q C 1.309 177.313 176.000 0.008 0.000 1.079 151 Q CA 0.983 56.801 55.803 0.025 0.000 0.932 151 Q CB 0.495 29.235 28.738 0.004 0.000 1.133 151 Q HN 0.559 nan 8.270 nan 0.000 0.377 152 G N 2.907 111.713 108.800 0.011 0.000 2.180 152 G HA2 -0.321 3.639 3.960 0.000 0.000 0.263 152 G HA3 -0.321 3.639 3.960 0.000 0.000 0.263 152 G C -0.162 174.734 174.900 -0.007 0.000 0.989 152 G CA 0.683 45.781 45.100 -0.003 0.000 0.692 152 G HN 0.508 nan 8.290 nan 0.000 0.526 153 K N -0.258 120.149 120.400 0.011 0.000 2.118 153 K HA 0.664 4.984 4.320 0.000 0.000 0.267 153 K C 0.560 177.166 176.600 0.010 0.000 0.991 153 K CA -0.790 55.502 56.287 0.010 0.000 0.916 153 K CB 0.655 33.175 32.500 0.034 0.000 1.041 153 K HN 0.211 nan 8.250 nan 0.000 0.455 154 R N 1.234 121.722 120.500 -0.020 0.000 2.216 154 R HA 0.333 4.674 4.340 0.000 0.000 0.332 154 R C -0.868 175.426 176.300 -0.011 0.000 1.056 154 R CA -0.303 55.775 56.100 -0.036 0.000 0.901 154 R CB 0.563 30.812 30.300 -0.085 0.000 1.039 154 R HN 0.241 nan 8.270 nan 0.000 0.456 155 V N 4.804 124.718 119.914 -0.000 0.000 2.628 155 V HA 0.417 4.537 4.120 0.000 0.000 0.306 155 V C -0.855 175.232 176.094 -0.012 0.000 1.045 155 V CA -1.037 61.271 62.300 0.014 0.000 0.905 155 V CB 1.842 33.666 31.823 0.001 0.000 0.997 155 V HN 0.478 nan 8.190 nan 0.000 0.436 156 L N 5.799 127.023 121.223 0.002 0.000 2.305 156 L HA 0.659 4.999 4.340 0.000 0.000 0.284 156 L C -0.678 176.189 176.870 -0.006 0.000 1.013 156 L CA 0.189 55.030 54.840 0.001 0.000 0.819 156 L CB 1.017 43.087 42.059 0.018 0.000 1.227 156 L HN 0.543 nan 8.230 nan 0.000 0.417 157 I N 5.757 126.319 120.570 -0.013 0.000 2.377 157 I HA 0.428 4.598 4.170 0.000 0.000 0.293 157 I C -0.781 175.348 176.117 0.020 0.000 0.987 157 I CA -0.934 60.356 61.300 -0.018 0.000 1.185 157 I CB 1.896 39.876 38.000 -0.033 0.000 1.341 157 I HN 0.278 nan 8.210 nan 0.000 0.455 158 V N 5.117 125.046 119.914 0.025 0.000 2.384 158 V HA 0.911 5.031 4.120 0.000 0.000 0.287 158 V C 0.282 176.413 176.094 0.061 0.000 1.020 158 V CA -0.323 62.008 62.300 0.053 0.000 0.850 158 V CB 1.099 32.952 31.823 0.050 0.000 0.987 158 V HN 1.044 nan 8.190 nan 0.000 0.436 159 G N 2.888 111.735 108.800 0.079 0.000 2.368 159 G HA2 0.471 4.431 3.960 0.000 0.000 0.303 159 G HA3 0.471 4.431 3.960 0.000 0.000 0.303 159 G C -0.073 174.783 174.900 -0.074 0.000 1.590 159 G CA -0.000 45.123 45.100 0.039 0.000 0.938 159 G HN 0.970 nan 8.290 nan 0.000 0.675 160 G N -0.813 107.781 108.800 -0.344 0.000 3.829 160 G HA2 0.622 4.582 3.960 0.000 0.000 0.279 160 G HA3 0.622 4.582 3.960 0.000 0.000 0.279 160 G C 0.677 175.449 174.900 -0.213 0.000 1.008 160 G CA 1.090 45.659 45.100 -0.886 0.000 0.840 160 G HN 1.234 nan 8.290 nan 0.000 0.474 161 G N -0.156 108.600 108.800 -0.073 0.000 2.557 161 G HA2 0.355 4.315 3.960 0.000 0.000 0.292 161 G HA3 0.355 4.315 3.960 0.000 0.000 0.292 161 G C 0.416 175.300 174.900 -0.027 0.000 1.237 161 G CA 0.049 45.143 45.100 -0.010 0.000 0.978 161 G HN -0.018 nan 8.290 nan 0.000 0.498 162 D N -0.887 119.478 120.400 -0.058 0.000 2.182 162 D HA -0.166 4.474 4.640 0.000 0.000 0.201 162 D C 2.449 178.651 176.300 -0.163 0.000 0.986 162 D CA 1.775 55.688 54.000 -0.145 0.000 0.847 162 D CB 0.112 40.788 40.800 -0.207 0.000 0.942 162 D HN 0.233 nan 8.370 nan 0.000 0.467 163 S N -1.213 114.435 115.700 -0.086 0.000 2.371 163 S HA -0.050 4.420 4.470 0.000 0.000 0.224 163 S C 2.020 176.645 174.600 0.042 0.000 1.029 163 S CA 1.258 59.441 58.200 -0.028 0.000 0.978 163 S CB -0.355 62.905 63.200 0.099 0.000 0.833 163 S HN 0.340 nan 8.310 nan 0.000 0.466 164 A N 0.835 123.678 122.820 0.039 0.000 1.898 164 A HA 0.037 4.357 4.320 0.000 0.000 0.216 164 A C 2.298 179.852 177.584 -0.050 0.000 1.181 164 A CA 1.605 53.670 52.037 0.046 0.000 0.620 164 A CB -0.987 18.031 19.000 0.031 0.000 0.819 164 A HN 0.433 nan 8.150 nan 0.000 0.442 165 V N 0.792 120.614 119.914 -0.153 0.000 2.287 165 V HA -0.276 3.845 4.120 0.000 0.000 0.248 165 V C 2.226 178.178 176.094 -0.236 0.000 1.053 165 V CA 2.403 64.542 62.300 -0.268 0.000 1.027 165 V CB -0.867 30.753 31.823 -0.338 0.000 0.646 165 V HN 0.496 nan 8.190 nan 0.000 0.447 166 D N -1.134 119.104 120.400 -0.270 0.000 2.097 166 D HA -0.199 4.441 4.640 0.000 0.000 0.195 166 D C 1.928 178.000 176.300 -0.381 0.000 0.989 166 D CA 1.459 55.234 54.000 -0.376 0.000 0.827 166 D CB -0.343 40.144 40.800 -0.521 0.000 0.966 166 D HN 0.617 nan 8.370 nan 0.000 0.456 167 W N 1.437 122.638 121.300 -0.165 0.000 2.402 167 W HA -0.032 4.628 4.660 0.001 0.000 0.286 167 W C 2.521 178.919 176.519 -0.201 0.000 1.221 167 W CA 0.825 58.060 57.345 -0.183 0.000 1.257 167 W CB -0.080 29.265 29.460 -0.190 0.000 1.120 167 W HN -0.053 nan 8.180 nan 0.000 0.551 168 A N 0.138 122.970 122.820 0.021 0.000 1.877 168 A HA -0.171 4.150 4.320 0.000 0.000 0.216 168 A C 1.898 179.444 177.584 -0.063 0.000 1.186 168 A CA 1.384 53.396 52.037 -0.043 0.000 0.620 168 A CB -0.955 17.996 19.000 -0.082 0.000 0.822 168 A HN 0.276 nan 8.150 nan 0.000 0.443 169 L N -0.654 120.507 121.223 -0.103 0.000 2.027 169 L HA -0.184 4.157 4.340 0.000 0.000 0.206 169 L C 2.237 179.052 176.870 -0.092 0.000 1.074 169 L CA 1.507 56.280 54.840 -0.110 0.000 0.745 169 L CB -0.675 41.294 42.059 -0.150 0.000 0.898 169 L HN 0.334 nan 8.230 nan 0.000 0.433 170 N N -0.049 118.585 118.700 -0.109 0.000 2.289 170 N HA -0.133 4.607 4.740 0.000 0.000 0.184 170 N C 1.730 177.255 175.510 0.025 0.000 1.016 170 N CA 1.034 54.041 53.050 -0.072 0.000 0.872 170 N CB -0.146 38.240 38.487 -0.169 0.000 0.973 170 N HN 0.274 nan 8.380 nan 0.000 0.433 171 L N -0.269 120.971 121.223 0.030 0.000 2.446 171 L HA 0.116 4.456 4.340 0.000 0.000 0.219 171 L C 1.540 178.397 176.870 -0.022 0.000 1.116 171 L CA 0.123 54.960 54.840 -0.005 0.000 0.844 171 L CB -0.197 41.805 42.059 -0.096 0.000 0.970 171 L HN 0.156 nan 8.230 nan 0.000 0.457 172 L N 0.125 121.330 121.223 -0.031 0.000 2.189 172 L HA -0.269 4.071 4.340 0.000 0.000 0.214 172 L C 2.170 179.027 176.870 -0.021 0.000 1.097 172 L CA 1.140 55.961 54.840 -0.031 0.000 0.764 172 L CB -0.511 41.524 42.059 -0.040 0.000 0.900 172 L HN 0.303 nan 8.230 nan 0.000 0.436 173 D N -1.265 119.127 120.400 -0.015 0.000 2.219 173 D HA -0.167 4.474 4.640 0.000 0.000 0.205 173 D C 2.037 178.341 176.300 0.006 0.000 0.970 173 D CA 1.592 55.589 54.000 -0.006 0.000 0.851 173 D CB 0.338 41.136 40.800 -0.003 0.000 0.943 173 D HN 0.227 nan 8.370 nan 0.000 0.488 174 T N -2.044 112.518 114.554 0.014 0.000 3.010 174 T HA 0.458 4.808 4.350 0.000 0.000 0.253 174 T C 0.484 175.202 174.700 0.030 0.000 0.939 174 T CA 0.351 62.467 62.100 0.028 0.000 0.910 174 T CB -0.128 68.773 68.868 0.055 0.000 1.226 174 T HN 0.074 nan 8.240 nan 0.000 0.508 175 A N 1.622 124.454 122.820 0.020 0.000 2.371 175 A HA 0.579 4.899 4.320 0.000 0.000 0.257 175 A C 1.398 178.983 177.584 0.001 0.000 1.089 175 A CA -0.273 51.777 52.037 0.021 0.000 0.794 175 A CB 0.341 19.338 19.000 -0.005 0.000 1.029 175 A HN 0.536 nan 8.150 nan 0.000 0.488 176 R N 0.380 120.880 120.500 -0.000 0.000 2.075 176 R HA -0.013 4.327 4.340 0.000 0.000 0.232 176 R C 0.699 176.985 176.300 -0.023 0.000 1.126 176 R CA 1.498 57.590 56.100 -0.015 0.000 0.963 176 R CB 0.065 30.353 30.300 -0.021 0.000 0.858 176 R HN 0.740 nan 8.270 nan 0.000 0.435 177 R N -0.122 120.363 120.500 -0.025 0.000 2.566 177 R HA 0.309 4.649 4.340 0.000 0.000 0.271 177 R C -1.904 174.378 176.300 -0.031 0.000 1.071 177 R CA -0.694 55.387 56.100 -0.031 0.000 0.915 177 R CB 1.289 31.565 30.300 -0.039 0.000 1.228 177 R HN 0.021 nan 8.270 nan 0.000 0.449 178 I N 1.928 122.479 120.570 -0.032 0.000 2.465 178 I HA 0.395 4.566 4.170 0.000 0.000 0.291 178 I C -0.480 175.625 176.117 -0.021 0.000 1.014 178 I CA -0.279 61.001 61.300 -0.034 0.000 1.093 178 I CB 2.460 40.435 38.000 -0.043 0.000 1.267 178 I HN 0.479 nan 8.210 nan 0.000 0.431 179 T N 6.623 121.166 114.554 -0.018 0.000 2.881 179 T HA 0.599 4.949 4.350 0.000 0.000 0.291 179 T C -1.125 173.575 174.700 0.000 0.000 0.990 179 T CA -0.346 61.750 62.100 -0.006 0.000 0.976 179 T CB 1.229 70.089 68.868 -0.013 0.000 0.970 179 T HN 0.343 nan 8.240 nan 0.000 0.438 180 L N 6.042 127.276 121.223 0.018 0.000 2.333 180 L HA 0.793 5.133 4.340 0.000 0.000 0.280 180 L C -0.806 176.106 176.870 0.071 0.000 1.004 180 L CA -0.764 54.102 54.840 0.044 0.000 0.820 180 L CB 0.735 42.822 42.059 0.047 0.000 1.247 180 L HN 0.719 nan 8.230 nan 0.000 0.416 181 I N 1.437 122.057 120.570 0.082 0.000 2.693 181 I HA 0.713 4.884 4.170 0.000 0.000 0.303 181 I C -1.216 175.005 176.117 0.174 0.000 1.025 181 I CA -0.641 60.714 61.300 0.092 0.000 1.086 181 I CB 1.988 40.024 38.000 0.060 0.000 1.268 181 I HN 0.779 nan 8.210 nan 0.000 0.440 182 H N 3.367 122.429 119.070 -0.013 0.000 3.029 182 H HA 0.386 4.942 4.556 0.000 0.000 0.358 182 H C 0.023 175.253 175.328 -0.163 0.000 1.129 182 H CA -1.269 54.716 56.048 -0.106 0.000 1.230 182 H CB 1.884 31.481 29.762 -0.274 0.000 1.827 182 H HN 0.757 nan 8.280 nan 0.000 0.530 183 R N 3.020 123.291 120.500 -0.381 0.000 2.341 183 R HA 0.014 4.354 4.340 0.000 0.000 0.213 183 R C -0.153 175.809 176.300 -0.563 0.000 1.082 183 R CA 0.971 56.812 56.100 -0.432 0.000 1.017 183 R CB 0.046 30.181 30.300 -0.274 0.000 0.860 183 R HN 0.570 nan 8.270 nan 0.000 0.473 184 R N -2.158 117.799 120.500 -0.906 0.000 2.734 184 R HA 0.369 4.709 4.340 0.000 0.000 0.271 184 R C -2.789 173.171 176.300 -0.566 0.000 1.021 184 R CA -1.958 53.777 56.100 -0.608 0.000 0.893 184 R CB 1.099 31.116 30.300 -0.472 0.000 1.244 184 R HN -0.274 nan 8.270 nan 0.000 0.464 185 P HA -0.213 nan 4.420 nan 0.000 0.215 185 P C -0.443 176.736 177.300 -0.201 0.000 1.153 185 P CA 1.328 64.304 63.100 -0.206 0.000 0.853 185 P CB 0.155 31.795 31.700 -0.101 0.000 0.788 186 Q N -0.404 119.302 119.800 -0.158 0.000 2.243 186 Q HA 0.348 4.688 4.340 0.000 0.000 0.252 186 Q C -0.956 175.013 176.000 -0.053 0.000 0.909 186 Q CA -0.520 55.263 55.803 -0.034 0.000 0.922 186 Q CB 0.529 29.278 28.738 0.018 0.000 1.215 186 Q HN 0.016 nan 8.270 nan 0.000 0.427 187 F N 0.892 120.905 119.950 0.106 0.000 2.425 187 F HA 0.402 4.929 4.527 0.000 0.000 0.331 187 F C 0.783 176.595 175.800 0.020 0.000 1.085 187 F CA -1.052 56.973 58.000 0.041 0.000 1.028 187 F CB 1.517 40.485 39.000 -0.053 0.000 1.177 187 F HN 0.448 nan 8.300 nan 0.000 0.487 188 R N 1.935 122.537 120.500 0.170 0.000 4.518 188 R HA 0.560 4.900 4.340 0.000 0.000 0.243 188 R C -0.612 175.735 176.300 0.078 0.000 1.720 188 R CA -0.273 55.892 56.100 0.110 0.000 1.526 188 R CB -0.051 30.302 30.300 0.088 0.000 1.425 188 R HN 0.617 nan 8.270 nan 0.000 0.787 189 A N -0.106 122.762 122.820 0.081 0.000 2.485 189 A HA 0.418 4.738 4.320 0.000 0.000 0.292 189 A C -0.787 176.832 177.584 0.059 0.000 1.147 189 A CA -0.798 51.244 52.037 0.008 0.000 0.750 189 A CB 0.656 19.612 19.000 -0.073 0.000 1.331 189 A HN 0.534 nan 8.150 nan 0.000 0.419 190 H N 0.362 119.323 119.070 -0.182 0.000 3.001 190 H HA -0.021 4.535 4.556 0.000 0.000 0.334 190 H C 1.036 176.274 175.328 -0.150 0.000 1.034 190 H CA 0.708 56.620 56.048 -0.227 0.000 1.420 190 H CB 1.047 30.620 29.762 -0.315 0.000 1.405 190 H HN 0.965 nan 8.280 nan 0.000 0.593 191 E N 3.030 123.218 120.200 -0.020 0.000 2.086 191 E HA -0.277 4.073 4.350 0.000 0.000 0.200 191 E C 2.116 178.701 176.600 -0.025 0.000 1.012 191 E CA 1.337 57.729 56.400 -0.014 0.000 0.812 191 E CB 0.003 29.695 29.700 -0.013 0.000 0.743 191 E HN 0.783 nan 8.360 nan 0.000 0.453 192 A N 0.443 123.243 122.820 -0.033 0.000 1.865 192 A HA -0.218 4.103 4.320 0.000 0.000 0.217 192 A C 2.398 179.942 177.584 -0.066 0.000 1.191 192 A CA 2.109 54.121 52.037 -0.041 0.000 0.623 192 A CB -0.782 18.194 19.000 -0.040 0.000 0.826 192 A HN 0.330 nan 8.150 nan 0.000 0.444 193 S N -0.382 115.268 115.700 -0.084 0.000 2.370 193 S HA -0.156 4.314 4.470 0.000 0.000 0.226 193 S C 1.888 176.395 174.600 -0.155 0.000 1.033 193 S CA 1.499 59.617 58.200 -0.137 0.000 1.011 193 S CB -0.632 62.459 63.200 -0.182 0.000 0.852 193 S HN 0.353 nan 8.310 nan 0.000 0.457 194 V N 2.157 121.990 119.914 -0.134 0.000 2.295 194 V HA -0.222 3.898 4.120 0.000 0.000 0.246 194 V C 2.284 178.311 176.094 -0.112 0.000 1.049 194 V CA 1.725 63.931 62.300 -0.156 0.000 1.024 194 V CB -0.605 31.185 31.823 -0.055 0.000 0.648 194 V HN 0.453 nan 8.190 nan 0.000 0.447 195 K N -0.223 120.139 120.400 -0.063 0.000 2.097 195 K HA -0.243 4.077 4.320 0.000 0.000 0.206 195 K C 2.210 178.778 176.600 -0.053 0.000 1.049 195 K CA 1.715 57.977 56.287 -0.041 0.000 0.933 195 K CB -0.181 32.304 32.500 -0.025 0.000 0.717 195 K HN 0.550 nan 8.250 nan 0.000 0.442 196 E N 0.861 121.015 120.200 -0.075 0.000 2.106 196 E HA -0.127 4.223 4.350 0.000 0.000 0.192 196 E C 0.762 177.310 176.600 -0.087 0.000 0.984 196 E CA 0.184 56.538 56.400 -0.077 0.000 0.806 196 E CB 0.131 29.775 29.700 -0.093 0.000 0.750 196 E HN 0.041 nan 8.360 nan 0.000 0.458 200 A N 1.695 124.517 122.820 0.003 0.000 1.972 200 A HA -0.192 4.128 4.320 0.000 0.000 0.219 200 A C 1.923 179.519 177.584 0.019 0.000 1.169 200 A CA 1.775 53.809 52.037 -0.005 0.000 0.635 200 A CB -0.945 18.040 19.000 -0.025 0.000 0.810 200 A HN 0.582 nan 8.150 nan 0.000 0.446 201 H N -0.114 118.932 119.070 -0.041 0.000 2.270 201 H HA -0.106 4.450 4.556 0.000 0.000 0.299 201 H C 1.751 177.068 175.328 -0.019 0.000 1.077 201 H CA 1.786 57.818 56.048 -0.028 0.000 1.294 201 H CB -0.019 29.732 29.762 -0.017 0.000 1.371 201 H HN 0.415 nan 8.280 nan 0.000 0.491 202 E N 0.902 121.119 120.200 0.029 0.000 2.118 202 E HA -0.169 4.182 4.350 0.000 0.000 0.195 202 E C 1.999 178.555 176.600 -0.073 0.000 0.992 202 E CA 0.942 57.325 56.400 -0.029 0.000 0.804 202 E CB -0.288 29.437 29.700 0.042 0.000 0.741 202 E HN 0.697 nan 8.360 nan 0.000 0.458 203 E N -0.394 119.774 120.200 -0.053 0.000 2.478 203 E HA 0.015 4.365 4.350 0.000 0.000 0.198 203 E C 1.016 177.572 176.600 -0.074 0.000 1.046 203 E CA 0.415 56.785 56.400 -0.051 0.000 0.870 203 E CB -0.004 29.675 29.700 -0.035 0.000 0.818 203 E HN 0.375 nan 8.360 nan 0.000 0.527 204 G N 1.638 110.367 108.800 -0.119 0.000 2.143 204 G HA2 -0.361 3.599 3.960 0.000 0.000 0.248 204 G HA3 -0.361 3.599 3.960 0.000 0.000 0.248 204 G C 0.838 175.686 174.900 -0.087 0.000 0.991 204 G CA 0.542 45.566 45.100 -0.127 0.000 0.689 204 G HN 0.256 nan 8.290 nan 0.000 0.522 205 R N -0.853 119.607 120.500 -0.067 0.000 2.115 205 R HA 0.263 4.604 4.340 0.000 0.000 0.226 205 R C 1.217 177.492 176.300 -0.043 0.000 1.100 205 R CA 1.664 57.736 56.100 -0.047 0.000 0.980 205 R CB -0.174 30.102 30.300 -0.039 0.000 0.875 205 R HN 0.731 nan 8.270 nan 0.000 0.445 206 L N -3.040 118.159 121.223 -0.039 0.000 2.510 206 L HA 0.574 4.914 4.340 0.000 0.000 0.252 206 L C -1.256 175.622 176.870 0.013 0.000 1.091 206 L CA -1.468 53.364 54.840 -0.014 0.000 0.888 206 L CB 1.308 43.365 42.059 -0.002 0.000 1.507 206 L HN -0.277 nan 8.230 nan 0.000 0.407 207 E N -0.141 120.096 120.200 0.063 0.000 2.191 207 E HA 0.709 5.059 4.350 0.000 0.000 0.263 207 E C -1.872 174.839 176.600 0.187 0.000 0.881 207 E CA -0.561 55.927 56.400 0.146 0.000 0.757 207 E CB 1.942 31.664 29.700 0.037 0.000 1.147 207 E HN 0.602 nan 8.360 nan 0.000 0.414 208 V N 6.083 126.177 119.914 0.300 0.000 2.417 208 V HA 0.442 4.562 4.120 0.000 0.000 0.291 208 V C -0.395 175.669 176.094 -0.050 0.000 1.024 208 V CA -0.668 61.646 62.300 0.023 0.000 0.861 208 V CB 1.151 32.885 31.823 -0.148 0.000 0.985 208 V HN 0.697 nan 8.190 nan 0.000 0.436 209 L N 5.489 126.673 121.223 -0.066 0.000 2.349 209 L HA 0.801 5.141 4.340 0.000 0.000 0.278 209 L C -0.117 176.729 176.870 -0.041 0.000 0.996 209 L CA -0.209 54.502 54.840 -0.215 0.000 0.825 209 L CB 2.208 43.907 42.059 -0.601 0.000 1.243 209 L HN 0.828 nan 8.230 nan 0.000 0.412 210 T N 0.193 114.797 114.554 0.084 0.000 2.923 210 T HA 0.588 4.938 4.350 0.000 0.000 0.311 210 T C -3.007 171.737 174.700 0.074 0.000 1.183 210 T CA -1.687 60.464 62.100 0.086 0.000 1.020 210 T CB 2.328 71.142 68.868 -0.090 0.000 1.165 210 T HN 0.290 nan 8.240 nan 0.000 0.482 211 P HA 0.448 nan 4.420 nan 0.000 0.295 211 P C -1.675 175.336 177.300 -0.482 0.000 1.354 211 P CA -0.360 62.536 63.100 -0.341 0.000 0.814 211 P CB 0.064 31.512 31.700 -0.419 0.000 0.935 212 Y N 0.732 120.808 120.300 -0.373 0.000 2.536 212 Y HA 0.496 5.046 4.550 0.000 0.000 0.347 212 Y C 0.751 176.410 175.900 -0.403 0.000 1.000 212 Y CA -0.587 57.282 58.100 -0.384 0.000 1.051 212 Y CB 2.592 40.921 38.460 -0.218 0.000 1.259 212 Y HN 0.345 nan 8.280 nan 0.000 0.468 213 E N 0.960 120.851 120.200 -0.515 0.000 2.416 213 E HA 0.425 4.776 4.350 0.000 0.000 0.273 213 E C -1.867 174.591 176.600 -0.238 0.000 0.935 213 E CA -1.340 54.796 56.400 -0.440 0.000 0.784 213 E CB 2.804 32.137 29.700 -0.612 0.000 1.301 213 E HN 0.361 nan 8.360 nan 0.000 0.454 214 L N 2.243 123.489 121.223 0.037 0.000 2.315 214 L HA 0.246 4.586 4.340 0.000 0.000 0.283 214 L C 0.956 178.037 176.870 0.353 0.000 1.089 214 L CA 0.361 55.310 54.840 0.183 0.000 0.833 214 L CB 0.648 42.788 42.059 0.135 0.000 1.170 214 L HN 0.487 nan 8.230 nan 0.000 0.442 215 R N 4.195 124.942 120.500 0.412 0.000 2.057 215 R HA 0.223 4.563 4.340 0.000 0.000 0.224 215 R C -0.195 176.206 176.300 0.168 0.000 1.136 215 R CA 1.368 57.653 56.100 0.308 0.000 0.968 215 R CB 0.247 30.685 30.300 0.230 0.000 0.863 215 R HN 0.812 nan 8.270 nan 0.000 0.433 216 R N -2.398 118.196 120.500 0.156 0.000 2.753 216 R HA 0.390 4.730 4.340 0.000 0.000 0.272 216 R C -1.744 174.630 176.300 0.122 0.000 1.034 216 R CA -0.955 55.220 56.100 0.125 0.000 0.869 216 R CB 1.092 31.449 30.300 0.095 0.000 1.264 216 R HN -0.108 nan 8.270 nan 0.000 0.481 217 V N 1.261 121.250 119.914 0.125 0.000 2.459 217 V HA 0.433 4.553 4.120 0.000 0.000 0.295 217 V C -0.333 175.803 176.094 0.070 0.000 1.029 217 V CA -0.546 61.809 62.300 0.091 0.000 0.874 217 V CB 1.583 33.468 31.823 0.104 0.000 0.985 217 V HN 0.707 nan 8.190 nan 0.000 0.438 218 E N 2.270 122.459 120.200 -0.019 0.000 2.256 218 E HA 0.825 5.176 4.350 0.000 0.000 0.267 218 E C -0.021 176.409 176.600 -0.284 0.000 0.892 218 E CA -0.587 55.788 56.400 -0.041 0.000 0.775 218 E CB 2.692 32.417 29.700 0.042 0.000 1.207 218 E HN 0.893 nan 8.360 nan 0.000 0.420 219 G N 1.136 109.756 108.800 -0.301 0.000 2.488 219 G HA2 0.261 4.221 3.960 0.000 0.000 0.301 219 G HA3 0.261 4.221 3.960 0.000 0.000 0.301 219 G C -1.028 173.949 174.900 0.129 0.000 1.339 219 G CA -0.370 44.527 45.100 -0.339 0.000 0.803 219 G HN 0.566 nan 8.290 nan 0.000 0.482 220 D N -1.286 119.218 120.400 0.173 0.000 3.136 220 D HA 0.158 4.799 4.640 0.000 0.000 0.254 220 D C 1.353 177.820 176.300 0.279 0.000 1.563 220 D CA 0.522 54.655 54.000 0.222 0.000 1.225 220 D CB 0.450 41.325 40.800 0.126 0.000 1.079 220 D HN 0.428 nan 8.370 nan 0.000 0.314 221 E N -0.709 119.611 120.200 0.199 0.000 2.415 221 E HA 0.292 4.642 4.350 0.000 0.000 0.197 221 E C 0.418 177.157 176.600 0.232 0.000 1.007 221 E CA 0.034 56.537 56.400 0.172 0.000 0.890 221 E CB 1.146 30.901 29.700 0.092 0.000 0.891 221 E HN 0.042 nan 8.360 nan 0.000 0.496 222 R N 0.049 120.678 120.500 0.215 0.000 2.752 222 R HA 0.307 4.647 4.340 0.000 0.000 0.271 222 R C -1.169 175.041 176.300 -0.150 0.000 1.026 222 R CA -0.701 55.479 56.100 0.134 0.000 0.901 222 R CB 2.012 32.341 30.300 0.049 0.000 1.243 222 R HN -0.134 nan 8.270 nan 0.000 0.463 223 V N 3.266 123.009 119.914 -0.286 0.000 2.694 223 V HA -0.029 4.091 4.120 0.000 0.000 0.306 223 V C 0.946 176.897 176.094 -0.237 0.000 1.054 223 V CA 0.836 62.868 62.300 -0.446 0.000 1.161 223 V CB 0.782 32.454 31.823 -0.251 0.000 0.916 223 V HN 0.699 nan 8.190 nan 0.000 0.490 224 R N 2.118 122.503 120.500 -0.193 0.000 2.470 224 R HA 0.209 4.549 4.340 0.000 0.000 0.210 224 R C -0.637 175.501 176.300 -0.270 0.000 0.873 224 R CA 0.322 56.337 56.100 -0.141 0.000 1.015 224 R CB 0.572 30.926 30.300 0.090 0.000 1.348 224 R HN 0.691 nan 8.270 nan 0.000 0.650 225 W N -0.281 120.944 121.300 -0.125 0.000 3.042 225 W HA 0.711 5.371 4.660 0.000 0.000 0.342 225 W C -1.145 175.333 176.519 -0.067 0.000 1.240 225 W CA -0.845 56.458 57.345 -0.071 0.000 1.166 225 W CB 1.137 30.571 29.460 -0.044 0.000 1.469 225 W HN -0.030 nan 8.180 nan 0.000 0.579 226 A N 0.837 123.817 122.820 0.266 0.000 2.488 226 A HA 0.789 5.109 4.320 0.000 0.000 0.298 226 A C -1.997 175.702 177.584 0.193 0.000 1.044 226 A CA -0.724 51.413 52.037 0.167 0.000 0.693 226 A CB 1.325 20.389 19.000 0.107 0.000 1.272 226 A HN 0.447 nan 8.150 nan 0.000 0.402 227 V N 2.911 122.925 119.914 0.167 0.000 2.370 227 V HA 0.586 4.706 4.120 0.000 0.000 0.283 227 V C 0.219 176.447 176.094 0.224 0.000 1.023 227 V CA -0.360 62.046 62.300 0.177 0.000 0.857 227 V CB 1.211 33.114 31.823 0.133 0.000 0.985 227 V HN 1.122 nan 8.190 nan 0.000 0.443 228 V N 3.261 123.324 119.914 0.249 0.000 2.881 228 V HA 0.895 5.016 4.120 0.000 0.000 0.316 228 V C -0.779 175.572 176.094 0.428 0.000 1.070 228 V CA -0.876 61.602 62.300 0.296 0.000 0.976 228 V CB 1.834 33.787 31.823 0.217 0.000 1.038 228 V HN 0.803 nan 8.190 nan 0.000 0.446 229 F N -0.094 119.989 119.950 0.222 0.000 2.601 229 F HA 0.576 5.103 4.527 0.000 0.000 0.309 229 F C -0.549 175.132 175.800 -0.198 0.000 1.089 229 F CA -0.962 57.102 58.000 0.105 0.000 0.940 229 F CB 1.472 40.498 39.000 0.045 0.000 1.273 229 F HN 0.891 nan 8.300 nan 0.000 0.450 230 H N 3.722 122.521 119.070 -0.452 0.000 2.955 230 H HA 0.125 4.682 4.556 0.000 0.000 0.290 230 H C 0.435 175.586 175.328 -0.295 0.000 1.047 230 H CA 0.387 55.905 56.048 -0.882 0.000 1.484 230 H CB 0.868 30.282 29.762 -0.579 0.000 1.501 230 H HN 0.851 nan 8.280 nan 0.000 0.521 231 N N 2.985 121.439 118.700 -0.410 0.000 2.626 231 N HA -0.118 4.622 4.740 0.000 0.000 0.193 231 N C 0.775 176.347 175.510 0.104 0.000 1.213 231 N CA 0.715 53.734 53.050 -0.053 0.000 0.914 231 N CB 0.115 38.476 38.487 -0.210 0.000 0.994 231 N HN 0.638 nan 8.380 nan 0.000 0.447 232 Q N -0.859 119.095 119.800 0.257 0.000 2.606 232 Q HA 0.068 4.408 4.340 0.000 0.000 0.215 232 Q C 1.508 177.576 176.000 0.113 0.000 0.908 232 Q CA 1.175 57.094 55.803 0.194 0.000 0.908 232 Q CB 0.136 29.015 28.738 0.235 0.000 1.120 232 Q HN 0.557 nan 8.270 nan 0.000 0.628 233 T N -1.499 113.075 114.554 0.033 0.000 3.088 233 T HA -0.029 4.321 4.350 0.000 0.000 0.259 233 T C 0.736 175.439 174.700 0.004 0.000 1.122 233 T CA 0.334 62.378 62.100 -0.093 0.000 1.095 233 T CB 0.274 68.959 68.868 -0.306 0.000 0.930 233 T HN 0.104 nan 8.240 nan 0.000 0.508 234 Q N -0.370 119.500 119.800 0.116 0.000 2.362 234 Q HA -0.138 4.202 4.340 0.000 0.000 0.220 234 Q C -0.475 175.598 176.000 0.122 0.000 0.713 234 Q CA 1.113 57.001 55.803 0.141 0.000 1.345 234 Q CB -1.644 27.108 28.738 0.023 0.000 1.570 234 Q HN 0.677 nan 8.270 nan 0.000 0.701 235 E N 1.546 121.805 120.200 0.099 0.000 2.415 235 E HA 0.071 4.422 4.350 0.000 0.000 0.263 235 E C 0.326 177.048 176.600 0.203 0.000 0.995 235 E CA 0.499 56.962 56.400 0.105 0.000 0.915 235 E CB 0.356 30.096 29.700 0.068 0.000 0.951 235 E HN 0.230 nan 8.360 nan 0.000 0.449 236 E N 1.401 121.707 120.200 0.176 0.000 2.227 236 E HA 0.495 4.845 4.350 0.000 0.000 0.268 236 E C -0.619 176.107 176.600 0.210 0.000 0.990 236 E CA -0.965 55.569 56.400 0.222 0.000 0.856 236 E CB 1.533 31.321 29.700 0.147 0.000 1.159 236 E HN 0.067 nan 8.360 nan 0.000 0.401 237 L N 1.043 122.406 121.223 0.234 0.000 2.438 237 L HA 0.545 4.885 4.340 0.000 0.000 0.270 237 L C -1.536 175.439 176.870 0.175 0.000 0.972 237 L CA -0.494 54.459 54.840 0.188 0.000 0.831 237 L CB 1.695 43.867 42.059 0.189 0.000 1.273 237 L HN 0.607 nan 8.230 nan 0.000 0.405 238 A N 6.259 129.178 122.820 0.166 0.000 2.260 238 A HA 0.742 5.062 4.320 0.000 0.000 0.308 238 A C -1.047 176.737 177.584 0.333 0.000 1.254 238 A CA -0.399 51.775 52.037 0.229 0.000 0.874 238 A CB 0.153 19.231 19.000 0.130 0.000 1.153 238 A HN 0.709 nan 8.150 nan 0.000 0.527 239 L N 2.135 123.553 121.223 0.324 0.000 2.313 239 L HA 0.415 4.755 4.340 0.000 0.000 0.283 239 L C 0.369 177.293 176.870 0.091 0.000 1.013 239 L CA -0.411 54.542 54.840 0.188 0.000 0.816 239 L CB 1.852 43.963 42.059 0.087 0.000 1.236 239 L HN 0.812 nan 8.230 nan 0.000 0.419 240 E N 3.490 123.535 120.200 -0.257 0.000 2.180 240 E HA 0.416 4.766 4.350 0.000 0.000 0.283 240 E C -1.064 175.289 176.600 -0.412 0.000 1.061 240 E CA -0.425 55.487 56.400 -0.814 0.000 0.861 240 E CB 0.949 30.033 29.700 -1.027 0.000 1.056 240 E HN 0.432 nan 8.360 nan 0.000 0.407 241 V N 1.295 121.004 119.914 -0.342 0.000 3.114 241 V HA 0.378 4.498 4.120 0.000 0.000 0.308 241 V C -0.078 175.920 176.094 -0.161 0.000 1.168 241 V CA -0.768 61.423 62.300 -0.182 0.000 1.015 241 V CB 2.133 33.909 31.823 -0.078 0.000 1.050 241 V HN 0.601 nan 8.190 nan 0.000 0.433 242 D N 1.320 121.666 120.400 -0.091 0.000 2.355 242 D HA 0.450 5.090 4.640 0.000 0.000 0.206 242 D C 0.649 176.958 176.300 0.015 0.000 1.010 242 D CA 1.459 55.425 54.000 -0.057 0.000 0.875 242 D CB 1.460 42.234 40.800 -0.043 0.000 0.966 242 D HN 0.982 nan 8.370 nan 0.000 0.512 243 A N 0.452 123.310 122.820 0.064 0.000 2.549 243 A HA 0.559 4.879 4.320 0.000 0.000 0.297 243 A C -1.244 176.431 177.584 0.152 0.000 1.061 243 A CA -0.530 51.619 52.037 0.186 0.000 0.690 243 A CB 2.137 21.309 19.000 0.287 0.000 1.287 243 A HN -0.094 nan 8.150 nan 0.000 0.402 244 V N 2.323 122.342 119.914 0.175 0.000 2.376 244 V HA 0.411 4.531 4.120 0.000 0.000 0.287 244 V C -0.976 175.179 176.094 0.102 0.000 1.015 244 V CA -0.352 62.001 62.300 0.087 0.000 0.834 244 V CB 1.235 33.076 31.823 0.030 0.000 1.001 244 V HN 0.779 nan 8.190 nan 0.000 0.428 245 L N 7.227 128.479 121.223 0.048 0.000 2.264 245 L HA 0.548 4.888 4.340 0.000 0.000 0.287 245 L C -0.347 176.481 176.870 -0.071 0.000 1.039 245 L CA 0.064 54.897 54.840 -0.012 0.000 0.829 245 L CB 0.706 42.681 42.059 -0.140 0.000 1.211 245 L HN 0.391 nan 8.230 nan 0.000 0.427 246 I N 7.136 127.612 120.570 -0.156 0.000 2.322 246 I HA 0.163 4.333 4.170 0.000 0.000 0.292 246 I C -0.033 176.090 176.117 0.009 0.000 1.060 246 I CA 0.034 61.273 61.300 -0.102 0.000 1.309 246 I CB 0.740 38.606 38.000 -0.222 0.000 1.415 246 I HN 0.585 nan 8.210 nan 0.000 0.492 247 L N 6.342 127.591 121.223 0.042 0.000 2.732 247 L HA 0.372 4.712 4.340 0.000 0.000 0.246 247 L C 0.891 177.809 176.870 0.080 0.000 1.407 247 L CA -0.095 54.793 54.840 0.081 0.000 0.861 247 L CB 0.899 43.016 42.059 0.097 0.000 1.161 247 L HN 0.666 nan 8.230 nan 0.000 0.510 248 A N 0.704 123.571 122.820 0.078 0.000 2.577 248 A HA 0.646 4.967 4.320 0.000 0.000 0.280 248 A C 1.022 178.649 177.584 0.072 0.000 1.331 248 A CA 0.206 52.289 52.037 0.076 0.000 0.935 248 A CB -0.169 18.883 19.000 0.087 0.000 1.082 248 A HN 0.653 nan 8.150 nan 0.000 0.525 249 G N -1.319 107.530 108.800 0.082 0.000 2.707 249 G HA2 -0.055 3.905 3.960 0.000 0.000 0.686 249 G HA3 -0.055 3.905 3.960 0.000 0.000 0.686 249 G C -0.843 174.094 174.900 0.062 0.000 1.315 249 G CA -0.712 44.465 45.100 0.129 0.000 0.832 249 G HN 0.399 nan 8.290 nan 0.000 0.573 250 Y N -0.473 119.858 120.300 0.052 0.000 2.487 250 Y HA 0.758 5.308 4.550 0.000 0.000 0.337 250 Y C 1.154 177.218 175.900 0.272 0.000 1.076 250 Y CA -0.369 57.805 58.100 0.123 0.000 1.115 250 Y CB 1.758 40.233 38.460 0.025 0.000 1.235 250 Y HN 0.783 nan 8.280 nan 0.000 0.468 251 I N -1.133 119.692 120.570 0.426 0.000 2.892 251 I HA 0.834 5.004 4.170 0.000 0.000 0.306 251 I C -0.594 175.670 176.117 0.245 0.000 1.078 251 I CA -1.029 60.465 61.300 0.323 0.000 1.032 251 I CB 2.431 40.517 38.000 0.143 0.000 1.229 251 I HN 0.568 nan 8.210 nan 0.000 0.435 252 T N 0.731 115.289 114.554 0.007 0.000 2.925 252 T HA 0.625 4.975 4.350 0.000 0.000 0.285 252 T C -0.505 174.133 174.700 -0.104 0.000 1.021 252 T CA -0.923 61.059 62.100 -0.198 0.000 1.042 252 T CB 1.756 70.347 68.868 -0.462 0.000 1.037 252 T HN 0.735 nan 8.240 nan 0.000 0.481 253 K N 1.284 121.619 120.400 -0.109 0.000 2.501 253 K HA 0.340 4.661 4.320 0.000 0.000 0.252 253 K C 0.311 176.848 176.600 -0.106 0.000 0.934 253 K CA -0.924 55.315 56.287 -0.081 0.000 0.797 253 K CB 2.553 35.023 32.500 -0.049 0.000 1.270 253 K HN 0.352 nan 8.250 nan 0.000 0.431 254 L N 2.617 123.776 121.223 -0.107 0.000 2.021 254 L HA -0.220 4.120 4.340 0.000 0.000 0.215 254 L C 0.968 177.747 176.870 -0.152 0.000 1.074 254 L CA 3.023 57.786 54.840 -0.129 0.000 0.760 254 L CB -0.832 41.155 42.059 -0.120 0.000 0.889 254 L HN 1.103 nan 8.230 nan 0.000 0.433 255 G N -2.622 106.102 108.800 -0.128 0.000 2.598 255 G HA2 -0.318 3.642 3.960 0.000 0.000 0.244 255 G HA3 -0.318 3.642 3.960 0.000 0.000 0.244 255 G C -1.222 173.552 174.900 -0.210 0.000 1.302 255 G CA -0.068 44.954 45.100 -0.130 0.000 0.903 255 G HN 0.266 nan 8.290 nan 0.000 0.575 256 P HA -0.067 nan 4.420 nan 0.000 0.216 256 P C 2.215 178.951 177.300 -0.940 0.000 1.150 256 P CA 2.168 65.084 63.100 -0.306 0.000 0.843 256 P CB -0.200 31.493 31.700 -0.012 0.000 0.787 257 L N -2.552 117.908 121.223 -1.270 0.000 2.351 257 L HA -0.057 4.283 4.340 0.000 0.000 0.220 257 L C 1.977 178.274 176.870 -0.954 0.000 1.127 257 L CA 2.091 55.805 54.840 -1.876 0.000 0.786 257 L CB -1.840 39.589 42.059 -1.049 0.000 0.914 257 L HN -0.153 nan 8.230 nan 0.000 0.443 258 A N 0.064 122.537 122.820 -0.578 0.000 2.167 258 A HA 0.020 4.340 4.320 0.000 0.000 0.214 258 A C 1.633 179.082 177.584 -0.225 0.000 1.151 258 A CA 1.010 52.866 52.037 -0.302 0.000 0.735 258 A CB -0.874 18.005 19.000 -0.202 0.000 0.802 258 A HN 0.734 nan 8.150 nan 0.000 0.467 259 N N -1.189 117.327 118.700 -0.306 0.000 2.251 259 N HA 0.039 4.780 4.740 0.000 0.000 0.217 259 N C -0.146 175.466 175.510 0.171 0.000 1.124 259 N CA -0.274 52.736 53.050 -0.065 0.000 0.843 259 N CB 0.214 38.696 38.487 -0.008 0.000 1.024 259 N HN 0.585 nan 8.380 nan 0.000 0.501 260 W N 0.338 121.642 121.300 0.008 0.000 3.316 260 W HA 0.384 5.044 4.660 0.000 0.000 0.327 260 W C 1.192 177.718 176.519 0.011 0.000 1.232 260 W CA -0.481 56.871 57.345 0.012 0.000 1.805 260 W CB -0.646 28.816 29.460 0.004 0.000 1.090 260 W HN 0.056 nan 8.180 nan 0.000 0.654 261 G N 1.272 110.187 108.800 0.190 0.000 2.176 261 G HA2 -0.309 3.651 3.960 0.000 0.000 0.252 261 G HA3 -0.309 3.651 3.960 0.000 0.000 0.252 261 G C -0.001 174.957 174.900 0.096 0.000 1.024 261 G CA -0.113 45.056 45.100 0.116 0.000 0.755 261 G HN 0.182 nan 8.290 nan 0.000 0.507 262 L N 0.216 121.499 121.223 0.100 0.000 2.399 262 L HA 0.652 4.992 4.340 0.000 0.000 0.266 262 L C 1.199 178.087 176.870 0.030 0.000 1.114 262 L CA -0.358 54.522 54.840 0.066 0.000 0.804 262 L CB 1.308 43.416 42.059 0.081 0.000 1.146 262 L HN 0.314 nan 8.230 nan 0.000 0.451 263 A N 4.647 127.477 122.820 0.017 0.000 2.444 263 A HA 0.547 4.867 4.320 0.000 0.000 0.273 263 A C -0.394 177.192 177.584 0.003 0.000 1.136 263 A CA -0.092 51.950 52.037 0.008 0.000 0.799 263 A CB -0.281 18.722 19.000 0.003 0.000 1.081 263 A HN 0.588 nan 8.150 nan 0.000 0.509 264 L N 1.510 122.731 121.223 -0.003 0.000 2.301 264 L HA 0.707 5.048 4.340 0.000 0.000 0.264 264 L C 0.101 176.963 176.870 -0.012 0.000 1.016 264 L CA -0.580 54.253 54.840 -0.012 0.000 0.821 264 L CB 2.171 44.214 42.059 -0.026 0.000 1.346 264 L HN 0.813 nan 8.230 nan 0.000 0.429 265 E N 1.469 121.660 120.200 -0.016 0.000 2.361 265 E HA 0.205 4.555 4.350 0.000 0.000 0.270 265 E C -1.275 175.310 176.600 -0.025 0.000 0.911 265 E CA -0.500 55.891 56.400 -0.016 0.000 0.818 265 E CB 0.907 30.601 29.700 -0.009 0.000 1.332 265 E HN 0.496 nan 8.360 nan 0.000 0.402 266 K N 3.353 123.737 120.400 -0.028 0.000 3.150 266 K HA -0.257 4.063 4.320 0.000 0.000 0.267 266 K C -0.465 176.110 176.600 -0.042 0.000 1.028 266 K CA 0.968 57.236 56.287 -0.033 0.000 0.753 266 K CB -1.681 30.799 32.500 -0.032 0.000 1.288 266 K HN 0.965 nan 8.250 nan 0.000 0.473 267 N N -0.993 117.680 118.700 -0.046 0.000 2.741 267 N HA -0.201 4.539 4.740 0.000 0.000 0.251 267 N C -0.776 174.700 175.510 -0.058 0.000 1.112 267 N CA 1.195 54.210 53.050 -0.059 0.000 0.750 267 N CB -0.190 38.258 38.487 -0.065 0.000 1.119 267 N HN 0.280 nan 8.380 nan 0.000 0.561 268 K N 0.631 121.004 120.400 -0.044 0.000 2.328 268 K HA 0.500 4.821 4.320 0.000 0.000 0.246 268 K C -0.008 176.580 176.600 -0.020 0.000 0.955 268 K CA -0.654 55.611 56.287 -0.036 0.000 0.817 268 K CB 1.747 34.223 32.500 -0.040 0.000 1.208 268 K HN 0.060 nan 8.250 nan 0.000 0.432 269 I N 2.680 123.247 120.570 -0.004 0.000 2.352 269 I HA 0.107 4.277 4.170 0.000 0.000 0.290 269 I C 0.557 176.691 176.117 0.028 0.000 1.036 269 I CA -0.278 61.030 61.300 0.012 0.000 1.336 269 I CB 0.459 38.475 38.000 0.026 0.000 1.407 269 I HN 0.173 nan 8.210 nan 0.000 0.497 270 K N 6.072 126.486 120.400 0.023 0.000 2.350 270 K HA 0.431 4.751 4.320 0.000 0.000 0.279 270 K C -0.502 176.118 176.600 0.034 0.000 1.027 270 K CA -0.272 56.037 56.287 0.037 0.000 0.969 270 K CB 1.211 33.725 32.500 0.022 0.000 0.954 270 K HN 0.511 nan 8.250 nan 0.000 0.474 271 V N -1.043 118.909 119.914 0.062 0.000 3.114 271 V HA 0.398 4.518 4.120 0.000 0.000 0.308 271 V C -0.832 175.262 176.094 0.000 0.000 1.168 271 V CA -1.207 61.108 62.300 0.025 0.000 1.015 271 V CB 1.920 33.774 31.823 0.053 0.000 1.050 271 V HN 0.852 nan 8.190 nan 0.000 0.433 272 D N 0.660 121.032 120.400 -0.047 0.000 2.511 272 D HA 0.291 4.931 4.640 0.000 0.000 0.276 272 D C 1.306 177.526 176.300 -0.133 0.000 1.220 272 D CA 0.399 54.356 54.000 -0.071 0.000 1.077 272 D CB 0.530 41.294 40.800 -0.060 0.000 1.126 272 D HN 0.903 nan 8.370 nan 0.000 0.583 273 T N -4.079 110.385 114.554 -0.149 0.000 3.113 273 T HA 0.033 4.383 4.350 0.000 0.000 0.263 273 T C 1.133 175.713 174.700 -0.199 0.000 1.143 273 T CA 0.949 62.931 62.100 -0.196 0.000 1.090 273 T CB -1.052 67.726 68.868 -0.150 0.000 0.922 273 T HN 0.642 nan 8.240 nan 0.000 0.521 277 T N -0.900 113.469 114.554 -0.309 0.000 2.833 277 T HA 0.538 4.889 4.350 0.000 0.000 0.292 277 T C 1.573 176.186 174.700 -0.144 0.000 1.031 277 T CA 0.481 62.485 62.100 -0.160 0.000 0.937 277 T CB 0.678 69.469 68.868 -0.129 0.000 1.256 277 T HN 1.820 nan 8.240 nan 0.000 0.551 278 S N -0.569 115.084 115.700 -0.077 0.000 2.447 278 S HA 0.070 4.540 4.470 0.000 0.000 0.233 278 S C 0.749 175.317 174.600 -0.053 0.000 1.006 278 S CA 0.144 58.313 58.200 -0.050 0.000 0.957 278 S CB -0.860 62.330 63.200 -0.017 0.000 0.773 278 S HN 0.627 nan 8.310 nan 0.000 0.507 279 I N 3.036 123.561 120.570 -0.075 0.000 2.304 279 I HA 0.348 4.518 4.170 0.000 0.000 0.291 279 I C -2.668 173.377 176.117 -0.119 0.000 1.018 279 I CA -2.750 58.521 61.300 -0.048 0.000 1.260 279 I CB 1.281 39.277 38.000 -0.007 0.000 1.390 279 I HN -0.093 nan 8.210 nan 0.000 0.475 280 P HA 0.026 nan 4.420 nan 0.000 0.262 280 P C 0.862 178.050 177.300 -0.186 0.000 1.182 280 P CA 0.746 63.785 63.100 -0.101 0.000 0.761 280 P CB 0.592 32.334 31.700 0.070 0.000 0.795 281 G N 1.341 109.704 108.800 -0.729 0.000 2.176 281 G HA2 -0.195 3.765 3.960 0.000 0.000 0.253 281 G HA3 -0.195 3.765 3.960 0.000 0.000 0.253 281 G C -0.072 174.524 174.900 -0.506 0.000 0.979 281 G CA -0.135 44.316 45.100 -1.082 0.000 0.641 281 G HN 0.535 nan 8.290 nan 0.000 0.530 282 V N 1.148 120.717 119.914 -0.575 0.000 2.378 282 V HA 0.707 4.827 4.120 0.000 0.000 0.288 282 V C -0.265 175.491 176.094 -0.562 0.000 1.016 282 V CA -0.945 61.061 62.300 -0.490 0.000 0.840 282 V CB 1.045 32.619 31.823 -0.415 0.000 0.994 282 V HN 0.270 nan 8.190 nan 0.000 0.431 283 Y N 2.336 122.537 120.300 -0.165 0.000 2.621 283 Y HA 0.888 5.439 4.550 0.000 0.000 0.334 283 Y C 0.429 176.305 175.900 -0.041 0.000 1.074 283 Y CA -0.615 57.430 58.100 -0.091 0.000 1.149 283 Y CB 2.129 40.544 38.460 -0.074 0.000 1.302 283 Y HN 0.716 nan 8.280 nan 0.000 0.501 284 A N 0.129 123.037 122.820 0.147 0.000 2.594 284 A HA 0.893 5.213 4.320 0.000 0.000 0.291 284 A C -1.392 176.273 177.584 0.135 0.000 1.105 284 A CA -0.495 51.613 52.037 0.118 0.000 0.694 284 A CB 0.886 19.936 19.000 0.083 0.000 1.291 284 A HN 1.186 nan 8.150 nan 0.000 0.410 285 C N -1.537 117.843 119.300 0.132 0.000 3.303 285 C HA 0.982 5.442 4.460 0.000 0.000 0.340 285 C C 0.538 175.601 174.990 0.123 0.000 1.274 285 C CA -0.002 59.102 59.018 0.144 0.000 1.234 285 C CB 0.855 28.694 27.740 0.164 0.000 1.532 285 C HN 3.106 nan 8.230 nan 0.000 0.483 286 G N 1.404 110.271 108.800 0.111 0.000 2.627 286 G HA2 -0.004 3.957 3.960 0.000 0.000 0.214 286 G HA3 -0.004 3.957 3.960 0.000 0.000 0.214 286 G C -0.117 174.803 174.900 0.033 0.000 1.331 286 G CA 0.672 45.809 45.100 0.062 0.000 0.891 286 G HN 1.018 nan 8.290 nan 0.000 0.539 287 D N -0.668 119.737 120.400 0.008 0.000 2.271 287 D HA -0.078 4.563 4.640 0.000 0.000 0.207 287 D C 2.314 178.603 176.300 -0.018 0.000 0.983 287 D CA 1.341 55.332 54.000 -0.015 0.000 0.878 287 D CB -0.021 40.770 40.800 -0.014 0.000 0.920 287 D HN 0.428 nan 8.370 nan 0.000 0.479 288 I N 0.116 120.688 120.570 0.005 0.000 2.928 288 I HA -0.071 4.099 4.170 0.000 0.000 0.266 288 I C 0.671 176.792 176.117 0.007 0.000 1.234 288 I CA 0.210 61.511 61.300 0.001 0.000 1.483 288 I CB 0.090 38.102 38.000 0.020 0.000 1.097 288 I HN -0.169 nan 8.210 nan 0.000 0.455 289 V N -1.853 118.077 119.914 0.025 0.000 2.997 289 V HA 0.635 4.755 4.120 0.000 0.000 0.311 289 V C 0.115 176.198 176.094 -0.019 0.000 1.066 289 V CA -0.258 62.071 62.300 0.048 0.000 1.039 289 V CB 1.234 33.144 31.823 0.144 0.000 1.081 289 V HN 0.198 nan 8.190 nan 0.000 0.467 290 T N 2.396 116.957 114.554 0.012 0.000 2.933 290 T HA 0.801 5.151 4.350 0.000 0.000 0.305 290 T C -1.474 173.254 174.700 0.047 0.000 1.092 290 T CA -0.237 61.811 62.100 -0.086 0.000 1.008 290 T CB 1.316 70.150 68.868 -0.057 0.000 1.102 290 T HN 1.645 nan 8.240 nan 0.000 0.469 291 Y N 0.633 120.932 120.300 -0.001 0.000 2.687 291 Y HA 0.626 5.176 4.550 0.000 0.000 0.338 291 Y C -3.298 172.603 175.900 0.001 0.000 1.189 291 Y CA -2.474 55.626 58.100 -0.000 0.000 1.097 291 Y CB -0.336 38.125 38.460 0.001 0.000 1.342 291 Y HN 0.439 nan 8.280 nan 0.000 0.461 292 P HA 0.332 nan 4.420 nan 0.000 0.262 292 P C 0.780 178.172 177.300 0.155 0.000 1.199 292 P CA 2.098 65.264 63.100 0.111 0.000 0.763 292 P CB 0.659 32.419 31.700 0.101 0.000 0.790 293 G N 1.877 110.697 108.800 0.033 0.000 2.194 293 G HA2 -0.231 3.730 3.960 0.000 0.000 0.236 293 G HA3 -0.231 3.730 3.960 0.000 0.000 0.236 293 G C 0.273 175.146 174.900 -0.045 0.000 0.987 293 G CA -0.102 45.028 45.100 0.049 0.000 0.635 293 G HN 0.684 nan 8.290 nan 0.000 0.520 294 K N 1.201 121.390 120.400 -0.351 0.000 2.412 294 K HA 0.572 4.893 4.320 0.000 0.000 0.281 294 K C 0.144 176.590 176.600 -0.257 0.000 1.027 294 K CA 0.022 55.942 56.287 -0.611 0.000 0.989 294 K CB 0.048 31.886 32.500 -1.104 0.000 0.935 294 K HN 0.330 nan 8.250 nan 0.000 0.475 295 L N 6.960 128.092 121.223 -0.152 0.000 2.386 295 L HA 0.472 4.812 4.340 0.000 0.000 0.271 295 L C -1.996 174.831 176.870 -0.072 0.000 0.993 295 L CA -2.221 52.569 54.840 -0.084 0.000 0.819 295 L CB 2.304 44.342 42.059 -0.035 0.000 1.294 295 L HN 0.681 nan 8.230 nan 0.000 0.414 296 P HA 0.199 nan 4.420 nan 0.000 0.230 296 P C -0.964 176.313 177.300 -0.037 0.000 1.791 296 P CA 0.196 63.266 63.100 -0.050 0.000 1.020 296 P CB -0.049 31.623 31.700 -0.046 0.000 1.977 297 L N 1.300 122.500 121.223 -0.038 0.000 2.341 297 L HA 0.435 4.776 4.340 0.000 0.000 0.267 297 L C 2.071 178.888 176.870 -0.089 0.000 1.009 297 L CA -1.151 53.666 54.840 -0.040 0.000 0.819 297 L CB 1.965 44.014 42.059 -0.016 0.000 1.323 297 L HN -0.054 nan 8.230 nan 0.000 0.425 298 I N 1.049 121.540 120.570 -0.131 0.000 2.226 298 I HA -0.227 3.943 4.170 0.000 0.000 0.245 298 I C 2.256 178.131 176.117 -0.402 0.000 1.100 298 I CA 1.159 62.256 61.300 -0.339 0.000 1.374 298 I CB -0.063 37.751 38.000 -0.310 0.000 1.057 298 I HN 0.542 nan 8.210 nan 0.000 0.413 299 V N 0.992 120.838 119.914 -0.113 0.000 2.392 299 V HA -0.254 3.866 4.120 0.000 0.000 0.249 299 V C 2.288 178.423 176.094 0.069 0.000 1.059 299 V CA 1.932 64.264 62.300 0.054 0.000 1.051 299 V CB -0.134 31.748 31.823 0.098 0.000 0.658 299 V HN 0.372 nan 8.190 nan 0.000 0.455 300 L N 1.086 122.327 121.223 0.030 0.000 2.131 300 L HA 0.240 4.580 4.340 0.000 0.000 0.206 300 L C 2.377 179.295 176.870 0.081 0.000 1.087 300 L CA 2.229 57.115 54.840 0.078 0.000 0.767 300 L CB -1.377 40.727 42.059 0.075 0.000 0.917 300 L HN 0.309 nan 8.230 nan 0.000 0.441 301 G N -0.986 107.802 108.800 -0.020 0.000 2.422 301 G HA2 -0.288 3.672 3.960 0.000 0.000 0.218 301 G HA3 -0.288 3.672 3.960 0.000 0.000 0.218 301 G C 1.380 176.338 174.900 0.096 0.000 1.146 301 G CA 0.856 45.946 45.100 -0.017 0.000 0.769 301 G HN 0.362 nan 8.290 nan 0.000 0.547 302 F N 1.670 121.666 119.950 0.077 0.000 2.113 302 F HA 0.073 4.600 4.527 0.000 0.000 0.297 302 F C 2.878 178.784 175.800 0.175 0.000 1.103 302 F CA 0.591 58.621 58.000 0.050 0.000 1.248 302 F CB -1.004 37.866 39.000 -0.217 0.000 0.999 302 F HN 0.176 nan 8.300 nan 0.000 0.475 303 G N -0.543 108.448 108.800 0.319 0.000 2.422 303 G HA2 -0.219 3.741 3.960 0.000 0.000 0.218 303 G HA3 -0.219 3.741 3.960 0.000 0.000 0.218 303 G C 1.580 176.615 174.900 0.225 0.000 1.146 303 G CA 0.750 46.001 45.100 0.252 0.000 0.769 303 G HN 0.368 nan 8.290 nan 0.000 0.547 304 E N 0.434 120.761 120.200 0.212 0.000 2.106 304 E HA 0.015 4.365 4.350 0.000 0.000 0.192 304 E C 2.882 179.597 176.600 0.193 0.000 0.984 304 E CA 0.667 57.173 56.400 0.176 0.000 0.806 304 E CB -0.128 29.683 29.700 0.186 0.000 0.750 304 E HN 0.424 nan 8.360 nan 0.000 0.458 305 A N 1.469 124.459 122.820 0.283 0.000 1.898 305 A HA -0.064 4.257 4.320 0.000 0.000 0.216 305 A C 2.392 180.116 177.584 0.233 0.000 1.181 305 A CA 1.477 53.697 52.037 0.305 0.000 0.620 305 A CB -0.578 18.722 19.000 0.500 0.000 0.819 305 A HN 0.285 nan 8.150 nan 0.000 0.442 306 A N 0.171 123.177 122.820 0.311 0.000 1.883 306 A HA -0.123 4.197 4.320 0.000 0.000 0.217 306 A C 2.128 179.666 177.584 -0.077 0.000 1.186 306 A CA 1.624 53.718 52.037 0.095 0.000 0.624 306 A CB -0.628 18.502 19.000 0.217 0.000 0.822 306 A HN 0.508 nan 8.150 nan 0.000 0.444 307 I N -0.445 120.147 120.570 0.036 0.000 2.202 307 I HA -0.264 3.907 4.170 0.000 0.000 0.242 307 I C 3.006 179.167 176.117 0.074 0.000 1.091 307 I CA 1.088 62.428 61.300 0.067 0.000 1.368 307 I CB -0.475 37.558 38.000 0.054 0.000 1.058 307 I HN 0.368 nan 8.210 nan 0.000 0.410 308 A N 0.874 123.710 122.820 0.027 0.000 1.902 308 A HA -0.162 4.158 4.320 0.000 0.000 0.217 308 A C 2.555 180.039 177.584 -0.168 0.000 1.181 308 A CA 1.913 53.931 52.037 -0.032 0.000 0.623 308 A CB -0.839 18.207 19.000 0.077 0.000 0.818 308 A HN 0.437 nan 8.150 nan 0.000 0.443 309 A N 0.145 122.895 122.820 -0.118 0.000 1.902 309 A HA -0.197 4.123 4.320 0.000 0.000 0.217 309 A C 1.982 179.422 177.584 -0.240 0.000 1.181 309 A CA 1.692 53.624 52.037 -0.176 0.000 0.623 309 A CB -0.610 18.309 19.000 -0.136 0.000 0.818 309 A HN 0.588 nan 8.150 nan 0.000 0.443 310 N N -1.135 117.397 118.700 -0.280 0.000 2.270 310 N HA -0.112 4.628 4.740 0.000 0.000 0.181 310 N C 1.544 176.849 175.510 -0.342 0.000 1.016 310 N CA 1.435 54.290 53.050 -0.325 0.000 0.870 310 N CB -0.366 37.873 38.487 -0.413 0.000 0.979 310 N HN 0.699 nan 8.380 nan 0.000 0.431 311 H N 0.711 119.566 119.070 -0.359 0.000 2.395 311 H HA 0.150 4.706 4.556 0.000 0.000 0.299 311 H C 2.019 177.001 175.328 -0.577 0.000 1.070 311 H CA 1.342 57.139 56.048 -0.419 0.000 1.356 311 H CB -0.024 29.451 29.762 -0.478 0.000 1.401 311 H HN 0.208 nan 8.280 nan 0.000 0.524 312 A N 0.785 123.212 122.820 -0.655 0.000 1.930 312 A HA -0.068 4.252 4.320 0.000 0.000 0.217 312 A C 2.491 180.018 177.584 -0.094 0.000 1.175 312 A CA 1.373 53.156 52.037 -0.423 0.000 0.627 312 A CB -0.982 17.840 19.000 -0.296 0.000 0.815 312 A HN 0.457 nan 8.150 nan 0.000 0.443 313 A N 0.077 122.808 122.820 -0.148 0.000 1.883 313 A HA 0.110 4.430 4.320 0.000 0.000 0.217 313 A C 2.507 180.061 177.584 -0.051 0.000 1.186 313 A CA 2.224 54.203 52.037 -0.098 0.000 0.624 313 A CB -1.081 17.831 19.000 -0.145 0.000 0.822 313 A HN 1.099 nan 8.150 nan 0.000 0.444 314 A N -1.999 120.776 122.820 -0.076 0.000 1.972 314 A HA -0.089 4.231 4.320 0.000 0.000 0.219 314 A C 2.114 179.719 177.584 0.036 0.000 1.169 314 A CA 1.616 53.626 52.037 -0.044 0.000 0.635 314 A CB -0.703 18.245 19.000 -0.086 0.000 0.810 314 A HN 0.733 nan 8.150 nan 0.000 0.446 315 Y N 0.280 120.574 120.300 -0.011 0.000 2.220 315 Y HA 0.017 4.567 4.550 0.000 0.000 0.291 315 Y C 2.573 178.515 175.900 0.070 0.000 1.129 315 Y CA 1.233 59.379 58.100 0.078 0.000 1.161 315 Y CB -0.287 38.292 38.460 0.199 0.000 0.997 315 Y HN 0.292 nan 8.280 nan 0.000 0.522 316 A N -0.209 122.724 122.820 0.189 0.000 1.968 316 A HA -0.085 4.235 4.320 0.000 0.000 0.217 316 A C 0.787 178.378 177.584 0.011 0.000 1.169 316 A CA 1.314 53.419 52.037 0.114 0.000 0.638 316 A CB -0.364 18.716 19.000 0.133 0.000 0.812 316 A HN 0.440 nan 8.150 nan 0.000 0.446 317 N N -1.033 117.659 118.700 -0.013 0.000 2.664 317 N HA 0.322 5.062 4.740 0.000 0.000 0.257 317 N C -2.751 172.730 175.510 -0.048 0.000 1.108 317 N CA -2.011 51.020 53.050 -0.031 0.000 0.822 317 N CB 1.314 39.786 38.487 -0.025 0.000 1.199 317 N HN -0.184 nan 8.380 nan 0.000 0.529 318 P HA -0.063 nan 4.420 nan 0.000 0.224 318 P C 0.557 177.828 177.300 -0.048 0.000 1.142 318 P CA 0.839 63.901 63.100 -0.063 0.000 0.778 318 P CB 0.290 31.945 31.700 -0.076 0.000 0.764 319 A N -1.667 121.127 122.820 -0.044 0.000 2.238 319 A HA 0.102 4.423 4.320 0.000 0.000 0.208 319 A C 0.723 178.281 177.584 -0.043 0.000 1.177 319 A CA 0.335 52.349 52.037 -0.039 0.000 0.804 319 A CB -0.653 18.327 19.000 -0.033 0.000 0.823 319 A HN 0.151 nan 8.150 nan 0.000 0.482 320 L N 0.448 121.640 121.223 -0.051 0.000 2.325 320 L HA 0.361 4.701 4.340 0.000 0.000 0.278 320 L C -0.003 176.824 176.870 -0.073 0.000 1.023 320 L CA -0.870 53.933 54.840 -0.062 0.000 0.811 320 L CB 1.634 43.650 42.059 -0.071 0.000 1.249 320 L HN 0.046 nan 8.230 nan 0.000 0.431 321 K N 1.163 121.515 120.400 -0.080 0.000 2.098 321 K HA 0.231 4.552 4.320 0.000 0.000 0.257 321 K C 0.797 177.314 176.600 -0.138 0.000 0.999 321 K CA -0.451 55.780 56.287 -0.094 0.000 0.924 321 K CB 2.210 34.660 32.500 -0.082 0.000 1.028 321 K HN 0.318 nan 8.250 nan 0.000 0.466 322 V N 0.940 120.744 119.914 -0.184 0.000 2.270 322 V HA -0.211 3.910 4.120 0.000 0.000 0.245 322 V C 1.029 176.967 176.094 -0.261 0.000 1.043 322 V CA 1.237 63.356 62.300 -0.302 0.000 1.014 322 V CB -0.617 30.921 31.823 -0.475 0.000 0.645 322 V HN 0.773 nan 8.190 nan 0.000 0.447 323 N N 1.677 120.263 118.700 -0.190 0.000 2.440 323 N HA 0.021 4.761 4.740 0.000 0.000 0.265 323 N C -1.024 174.410 175.510 -0.126 0.000 1.239 323 N CA -1.167 51.794 53.050 -0.149 0.000 0.909 323 N CB 1.093 39.515 38.487 -0.108 0.000 1.066 323 N HN 0.141 nan 8.380 nan 0.000 0.474 324 P HA 0.151 nan 4.420 nan 0.000 0.227 324 P C 0.200 177.487 177.300 -0.021 0.000 1.161 324 P CA 0.603 63.683 63.100 -0.034 0.000 0.788 324 P CB 0.031 31.779 31.700 0.080 0.000 0.822 325 G N 0.361 109.124 108.800 -0.062 0.000 2.662 325 G HA2 -0.138 3.822 3.960 0.000 0.000 0.686 325 G HA3 -0.138 3.822 3.960 0.000 0.000 0.686 325 G C -0.991 173.892 174.900 -0.029 0.000 1.271 325 G CA -0.854 44.161 45.100 -0.143 0.000 0.816 325 G HN 0.302 nan 8.290 nan 0.000 0.608 326 H N 1.139 120.242 119.070 0.056 0.000 3.026 326 H HA 0.331 4.887 4.556 0.000 0.000 0.289 326 H C 2.038 177.410 175.328 0.074 0.000 1.022 326 H CA 0.516 56.605 56.048 0.069 0.000 1.477 326 H CB 1.251 31.044 29.762 0.050 0.000 1.510 326 H HN 0.867 nan 8.280 nan 0.000 0.535 327 S N 2.339 118.172 115.700 0.221 0.000 2.399 327 S HA -0.212 4.259 4.470 0.000 0.000 0.231 327 S C 2.094 176.769 174.600 0.126 0.000 1.022 327 S CA 1.174 59.467 58.200 0.155 0.000 0.983 327 S CB -0.266 63.033 63.200 0.165 0.000 0.803 327 S HN 0.637 nan 8.310 nan 0.000 0.480 328 S N 1.292 117.065 115.700 0.123 0.000 2.442 328 S HA -0.013 4.457 4.470 0.000 0.000 0.236 328 S C 1.417 176.063 174.600 0.077 0.000 1.007 328 S CA 0.939 59.188 58.200 0.081 0.000 0.965 328 S CB -0.549 62.680 63.200 0.048 0.000 0.773 328 S HN 0.764 nan 8.310 nan 0.000 0.504 329 E N 0.497 120.760 120.200 0.106 0.000 2.474 329 E HA 0.218 4.568 4.350 0.000 0.000 0.195 329 E C 0.020 176.661 176.600 0.068 0.000 1.039 329 E CA 0.027 56.479 56.400 0.087 0.000 0.881 329 E CB 0.359 30.129 29.700 0.116 0.000 0.970 329 E HN 0.540 nan 8.360 nan 0.000 0.486 330 K N 0.466 120.908 120.400 0.070 0.000 2.238 330 K HA 0.571 4.891 4.320 0.000 0.000 0.239 330 K C -0.362 176.269 176.600 0.051 0.000 0.987 330 K CA -0.800 55.520 56.287 0.056 0.000 0.857 330 K CB 1.566 34.101 32.500 0.057 0.000 1.154 330 K HN -0.063 nan 8.250 nan 0.000 0.439 331 A N 1.018 123.864 122.820 0.043 0.000 2.520 331 A HA 0.341 4.661 4.320 0.000 0.000 0.235 331 A C 0.060 177.672 177.584 0.045 0.000 1.065 331 A CA 0.045 52.105 52.037 0.037 0.000 0.764 331 A CB -0.117 18.902 19.000 0.031 0.000 1.002 331 A HN 0.755 nan 8.150 nan 0.000 0.502 332 A N 3.723 126.563 122.820 0.033 0.000 2.531 332 A HA 0.456 4.776 4.320 0.000 0.000 0.236 332 A C -1.838 175.758 177.584 0.021 0.000 1.062 332 A CA -0.771 51.285 52.037 0.032 0.000 0.760 332 A CB -0.671 18.336 19.000 0.012 0.000 0.995 332 A HN 0.728 nan 8.150 nan 0.000 0.501 333 P HA 0.022 nan 4.420 nan 0.000 0.257 333 P C 0.984 178.124 177.300 -0.266 0.000 1.162 333 P CA 1.772 64.842 63.100 -0.050 0.000 0.762 333 P CB 0.275 31.981 31.700 0.010 0.000 0.753 334 G N 1.288 109.927 108.800 -0.268 0.000 2.254 334 G HA2 -0.202 3.759 3.960 0.000 0.000 0.225 334 G HA3 -0.202 3.759 3.960 0.000 0.000 0.225 334 G C 0.264 175.133 174.900 -0.053 0.000 1.003 334 G CA 0.446 45.417 45.100 -0.215 0.000 0.622 334 G HN 0.949 nan 8.290 nan 0.000 0.507 335 T N 0.000 114.539 114.554 -0.024 0.000 3.816 335 T HA 0.000 4.350 4.350 0.000 0.000 0.228 335 T CA 0.000 62.102 62.100 0.003 0.000 1.349 335 T CB 0.000 68.872 68.868 0.007 0.000 0.612 335 T HN 0.000 nan 8.240 nan 0.000 0.658