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 3bfp_1_A DATA FIRST_RESID 2 DATA SEQUENCE ARTEKIYIYG XXGHGLVCED VAKNMGYKEC IFLDXXXXXX XXSTLPKYDF DATA SEQUENCE FIAIGNNEIR KKIYQKISEN GFKIVNLIHK SALISPSAIV EENAGILIMP DATA SEQUENCE YVVINAKAKI EKGVILNTSS VIEHECVIGE FSHVSVGAKC AGNVKIGKNC DATA SEQUENCE FLGINSCVLP NLSLADDSIL GGGATLVKNQ DEKGVFVGVP AKRM 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 0.000 177.600 177.584 0.027 0.000 1.274 2 A CA 0.000 52.045 52.037 0.013 0.000 0.836 2 A CB 0.000 19.007 19.000 0.012 0.000 0.831 3 R N 1.441 121.938 120.500 -0.005 0.000 2.590 3 R HA 0.435 4.776 4.340 0.003 0.000 0.274 3 R C 1.037 177.335 176.300 -0.003 0.000 1.061 3 R CA 0.664 56.766 56.100 0.003 0.000 1.081 3 R CB 0.625 30.834 30.300 -0.153 0.000 0.984 3 R HN 0.821 nan 8.270 nan 0.000 0.448 4 T N -1.772 112.860 114.554 0.131 0.000 2.788 4 T HA 0.001 4.353 4.350 0.003 0.000 0.287 4 T C 1.106 175.845 174.700 0.065 0.000 1.007 4 T CA -0.820 61.364 62.100 0.140 0.000 1.005 4 T CB 1.310 70.337 68.868 0.266 0.000 1.012 4 T HN 0.635 nan 8.240 nan 0.000 0.530 5 E N 0.422 120.625 120.200 0.005 0.000 2.152 5 E HA -0.030 4.322 4.350 0.003 0.000 0.192 5 E C 0.234 176.816 176.600 -0.031 0.000 0.983 5 E CA 0.853 57.219 56.400 -0.057 0.000 0.818 5 E CB 0.195 29.843 29.700 -0.087 0.000 0.758 5 E HN 0.589 nan 8.360 nan 0.000 0.467 6 K N 0.252 120.535 120.400 -0.195 0.000 2.221 6 K HA 0.556 4.878 4.320 0.003 0.000 0.243 6 K C -0.544 175.849 176.600 -0.346 0.000 0.968 6 K CA -0.677 55.355 56.287 -0.424 0.000 0.846 6 K CB 2.431 34.300 32.500 -1.052 0.000 1.141 6 K HN -0.019 nan 8.250 nan 0.000 0.434 7 I N 1.502 121.765 120.570 -0.512 0.000 2.656 7 I HA 0.282 4.453 4.170 0.003 0.000 0.292 7 I C -1.513 174.242 176.117 -0.603 0.000 1.144 7 I CA -0.899 60.061 61.300 -0.568 0.000 1.038 7 I CB 1.244 38.692 38.000 -0.920 0.000 1.244 7 I HN 0.508 nan 8.210 nan 0.000 0.420 8 Y N 7.096 127.128 120.300 -0.447 0.000 2.316 8 Y HA 0.415 4.967 4.550 0.003 0.000 0.331 8 Y C 0.070 175.593 175.900 -0.628 0.000 1.083 8 Y CA -0.536 57.164 58.100 -0.667 0.000 1.206 8 Y CB 0.775 38.464 38.460 -1.285 0.000 1.195 8 Y HN 0.194 nan 8.280 nan 0.000 0.497 9 I N 4.515 124.908 120.570 -0.295 0.000 2.382 9 I HA 0.098 4.270 4.170 0.003 0.000 0.286 9 I C -0.838 175.362 176.117 0.139 0.000 1.002 9 I CA -1.328 59.922 61.300 -0.083 0.000 1.135 9 I CB 0.663 38.514 38.000 -0.248 0.000 1.288 9 I HN 0.569 nan 8.210 nan 0.000 0.448 10 Y N 5.772 126.174 120.300 0.170 0.000 2.350 10 Y HA 0.641 5.193 4.550 0.003 0.000 0.340 10 Y C 0.636 176.668 175.900 0.220 0.000 1.006 10 Y CA 0.702 58.939 58.100 0.228 0.000 1.166 10 Y CB 0.844 39.497 38.460 0.321 0.000 1.168 10 Y HN 0.821 nan 8.280 nan 0.000 0.502 15 H N 1.283 120.386 119.070 0.056 0.000 2.457 15 H HA -0.056 4.502 4.556 0.003 0.000 0.297 15 H C 2.757 178.168 175.328 0.139 0.000 1.092 15 H CA 1.568 57.676 56.048 0.100 0.000 1.309 15 H CB -0.185 29.650 29.762 0.121 0.000 1.382 15 H HN 0.418 nan 8.280 nan 0.000 0.535 16 G N 1.032 109.981 108.800 0.248 0.000 2.404 16 G HA2 -0.163 3.799 3.960 0.003 0.000 0.215 16 G HA3 -0.163 3.799 3.960 0.003 0.000 0.215 16 G C 1.895 177.036 174.900 0.401 0.000 1.174 16 G CA 0.325 45.640 45.100 0.358 0.000 0.780 16 G HN 0.248 nan 8.290 nan 0.000 0.537 17 L N 0.298 121.615 121.223 0.157 0.000 2.141 17 L HA -0.057 4.285 4.340 0.003 0.000 0.209 17 L C 2.948 179.901 176.870 0.138 0.000 1.094 17 L CA 0.250 55.190 54.840 0.166 0.000 0.763 17 L CB -0.345 41.722 42.059 0.014 0.000 0.908 17 L HN 0.081 nan 8.230 nan 0.000 0.437 18 V N -1.190 118.784 119.914 0.099 0.000 2.358 18 V HA -0.304 3.818 4.120 0.003 0.000 0.246 18 V C 2.526 178.665 176.094 0.075 0.000 1.047 18 V CA 1.763 64.105 62.300 0.070 0.000 1.035 18 V CB -0.412 31.444 31.823 0.055 0.000 0.658 18 V HN 0.553 nan 8.190 nan 0.000 0.452 19 C N -0.161 119.205 119.300 0.111 0.000 2.425 19 C HA -0.146 4.316 4.460 0.003 0.000 0.277 19 C C 2.768 177.744 174.990 -0.024 0.000 1.280 19 C CA 1.286 60.323 59.018 0.032 0.000 1.744 19 C CB -0.863 26.944 27.740 0.112 0.000 1.989 19 C HN 0.740 nan 8.230 nan 0.000 0.491 20 E N 1.126 121.360 120.200 0.057 0.000 2.085 20 E HA -0.255 4.097 4.350 0.003 0.000 0.194 20 E C 1.400 178.000 176.600 0.001 0.000 0.994 20 E CA 1.764 58.164 56.400 -0.000 0.000 0.801 20 E CB -0.183 29.608 29.700 0.152 0.000 0.743 20 E HN 0.511 nan 8.360 nan 0.000 0.453 21 D N 0.034 120.457 120.400 0.039 0.000 2.123 21 D HA -0.142 4.500 4.640 0.003 0.000 0.196 21 D C 2.065 178.387 176.300 0.035 0.000 0.992 21 D CA 1.224 55.247 54.000 0.038 0.000 0.833 21 D CB -0.129 40.699 40.800 0.047 0.000 0.954 21 D HN 0.140 nan 8.370 nan 0.000 0.455 22 V N 1.220 121.147 119.914 0.022 0.000 2.358 22 V HA -0.186 3.936 4.120 0.003 0.000 0.246 22 V C 2.508 178.583 176.094 -0.032 0.000 1.047 22 V CA 1.590 63.903 62.300 0.021 0.000 1.035 22 V CB -0.758 31.052 31.823 -0.022 0.000 0.658 22 V HN 0.166 nan 8.190 nan 0.000 0.452 23 A N -0.023 122.756 122.820 -0.067 0.000 1.883 23 A HA -0.250 4.072 4.320 0.003 0.000 0.217 23 A C 2.313 179.965 177.584 0.114 0.000 1.186 23 A CA 2.038 54.072 52.037 -0.004 0.000 0.624 23 A CB -0.444 18.417 19.000 -0.232 0.000 0.822 23 A HN 0.526 nan 8.150 nan 0.000 0.444 24 K N -0.415 120.000 120.400 0.025 0.000 2.097 24 K HA -0.145 4.176 4.320 0.003 0.000 0.205 24 K C 2.037 178.624 176.600 -0.023 0.000 1.050 24 K CA 1.127 57.423 56.287 0.015 0.000 0.938 24 K CB -0.308 32.191 32.500 -0.002 0.000 0.718 24 K HN 0.605 nan 8.250 nan 0.000 0.442 25 N N 1.221 119.890 118.700 -0.051 0.000 2.104 25 N HA -0.172 4.569 4.740 0.003 0.000 0.190 25 N C 1.701 177.110 175.510 -0.168 0.000 1.024 25 N CA 1.239 54.200 53.050 -0.147 0.000 0.853 25 N CB 0.019 38.333 38.487 -0.288 0.000 1.008 25 N HN 0.209 nan 8.380 nan 0.000 0.424 26 M N -0.852 118.681 119.600 -0.111 0.000 2.374 26 M HA -0.014 4.468 4.480 0.003 0.000 0.264 26 M C 1.300 177.505 176.300 -0.159 0.000 1.067 26 M CA 1.412 56.643 55.300 -0.114 0.000 1.103 26 M CB 0.186 32.768 32.600 -0.030 0.000 1.402 26 M HN 0.456 nan 8.290 nan 0.000 0.444 27 G N -1.127 107.593 108.800 -0.132 0.000 2.227 27 G HA2 -0.183 3.779 3.960 0.003 0.000 0.168 27 G HA3 -0.183 3.779 3.960 0.003 0.000 0.168 27 G C -0.350 174.433 174.900 -0.195 0.000 1.006 27 G CA -0.771 44.228 45.100 -0.168 0.000 0.684 27 G HN 0.327 nan 8.290 nan 0.000 0.489 28 Y N 1.710 121.947 120.300 -0.105 0.000 2.610 28 Y HA 0.323 4.875 4.550 0.002 0.000 0.332 28 Y C 1.920 177.746 175.900 -0.123 0.000 1.201 28 Y CA 0.550 58.576 58.100 -0.123 0.000 1.465 28 Y CB 0.803 39.176 38.460 -0.144 0.000 1.283 28 Y HN -0.044 nan 8.280 nan 0.000 0.563 29 K N 1.711 122.119 120.400 0.013 0.000 2.262 29 K HA 0.027 4.349 4.320 0.003 0.000 0.200 29 K C 0.067 176.632 176.600 -0.059 0.000 1.049 29 K CA 0.617 56.881 56.287 -0.039 0.000 0.979 29 K CB 0.493 32.955 32.500 -0.063 0.000 0.773 29 K HN 0.685 nan 8.250 nan 0.000 0.474 30 E N -0.051 120.094 120.200 -0.092 0.000 2.308 30 E HA 0.243 4.594 4.350 0.003 0.000 0.275 30 E C -1.628 174.829 176.600 -0.238 0.000 0.890 30 E CA -0.573 55.735 56.400 -0.153 0.000 0.754 30 E CB 2.002 31.592 29.700 -0.183 0.000 1.207 30 E HN -0.031 nan 8.360 nan 0.000 0.426 31 C N 4.620 123.762 119.300 -0.263 0.000 2.345 31 C HA 0.572 5.033 4.460 0.003 0.000 0.323 31 C C -0.172 174.555 174.990 -0.437 0.000 1.276 31 C CA -0.619 58.143 59.018 -0.426 0.000 1.543 31 C CB -0.186 27.250 27.740 -0.506 0.000 2.211 31 C HN 0.578 nan 8.230 nan 0.000 0.493 32 I N 3.549 123.848 120.570 -0.452 0.000 2.354 32 I HA 0.321 4.493 4.170 0.003 0.000 0.286 32 I C -0.539 175.444 176.117 -0.223 0.000 1.007 32 I CA -0.056 61.101 61.300 -0.238 0.000 1.167 32 I CB 0.474 38.399 38.000 -0.125 0.000 1.320 32 I HN 0.458 nan 8.210 nan 0.000 0.458 33 F N 6.799 126.753 119.950 0.007 0.000 2.427 33 F HA 0.463 4.992 4.527 0.003 0.000 0.352 33 F C 0.157 175.965 175.800 0.014 0.000 1.100 33 F CA -0.102 57.899 58.000 0.001 0.000 1.191 33 F CB 0.646 39.636 39.000 -0.017 0.000 1.128 33 F HN 0.177 nan 8.300 nan 0.000 0.533 34 L N 3.206 124.541 121.223 0.187 0.000 2.370 34 L HA 0.612 4.954 4.340 0.003 0.000 0.266 34 L C -0.801 175.989 176.870 -0.133 0.000 1.002 34 L CA -0.765 54.136 54.840 0.101 0.000 0.818 34 L CB 2.211 44.385 42.059 0.193 0.000 1.325 34 L HN 0.501 nan 8.230 nan 0.000 0.418 45 T N -0.142 114.437 114.554 0.042 0.000 3.251 45 T HA 0.435 4.786 4.350 0.003 0.000 0.259 45 T C 0.418 175.141 174.700 0.040 0.000 0.998 45 T CA -0.448 61.666 62.100 0.024 0.000 0.905 45 T CB -0.929 67.949 68.868 0.016 0.000 1.067 45 T HN 0.529 nan 8.240 nan 0.000 0.569 46 L N 1.785 123.059 121.223 0.086 0.000 2.452 46 L HA 0.371 4.712 4.340 0.003 0.000 0.267 46 L C -1.885 175.027 176.870 0.070 0.000 1.188 46 L CA -2.303 52.611 54.840 0.122 0.000 0.821 46 L CB 0.181 42.349 42.059 0.181 0.000 1.102 46 L HN 0.076 nan 8.230 nan 0.000 0.470 47 P HA -0.007 nan 4.420 nan 0.000 0.267 47 P C -0.774 176.405 177.300 -0.202 0.000 1.200 47 P CA -0.232 62.721 63.100 -0.246 0.000 0.772 47 P CB 0.344 31.693 31.700 -0.585 0.000 0.855 48 K N 2.804 123.079 120.400 -0.208 0.000 2.480 48 K HA 0.172 4.494 4.320 0.003 0.000 0.241 48 K C -0.377 176.280 176.600 0.094 0.000 1.261 48 K CA -0.317 55.954 56.287 -0.026 0.000 1.193 48 K CB -1.505 30.908 32.500 -0.144 0.000 1.598 48 K HN 0.334 nan 8.250 nan 0.000 0.278 49 Y N 0.090 120.623 120.300 0.388 0.000 2.299 49 Y HA 0.065 4.617 4.550 0.003 0.000 0.335 49 Y C 1.060 177.149 175.900 0.316 0.000 1.287 49 Y CA -0.811 57.391 58.100 0.170 0.000 1.424 49 Y CB 0.248 38.572 38.460 -0.227 0.000 1.326 49 Y HN 0.277 nan 8.280 nan 0.000 0.567 50 D N 0.638 121.267 120.400 0.382 0.000 2.478 50 D HA 0.011 4.652 4.640 0.003 0.000 0.234 50 D C -0.892 175.598 176.300 0.317 0.000 1.154 50 D CA 0.735 54.937 54.000 0.336 0.000 0.874 50 D CB 0.167 41.134 40.800 0.278 0.000 1.198 50 D HN 0.343 nan 8.370 nan 0.000 0.455 51 F N 0.738 120.825 119.950 0.227 0.000 2.561 51 F HA 0.535 5.064 4.527 0.003 0.000 0.321 51 F C -0.810 175.106 175.800 0.193 0.000 1.065 51 F CA -0.985 57.123 58.000 0.180 0.000 0.934 51 F CB 1.475 40.505 39.000 0.050 0.000 1.215 51 F HN 0.151 nan 8.300 nan 0.000 0.471 52 F N 4.112 124.211 119.950 0.248 0.000 2.588 52 F HA 0.639 5.168 4.527 0.003 0.000 0.310 52 F C -1.362 174.630 175.800 0.321 0.000 1.082 52 F CA -1.008 57.125 58.000 0.221 0.000 0.929 52 F CB 1.533 40.571 39.000 0.063 0.000 1.254 52 F HN 0.187 nan 8.300 nan 0.000 0.455 53 I N 4.854 125.184 120.570 -0.399 0.000 2.330 53 I HA 0.396 4.568 4.170 0.003 0.000 0.286 53 I C -0.061 176.050 176.117 -0.010 0.000 1.025 53 I CA -0.524 60.749 61.300 -0.046 0.000 1.197 53 I CB 1.514 39.485 38.000 -0.047 0.000 1.358 53 I HN 0.726 nan 8.210 nan 0.000 0.467 54 A N 8.487 131.481 122.820 0.290 0.000 3.215 54 A HA 0.581 4.902 4.320 0.003 0.000 0.269 54 A C 0.030 177.744 177.584 0.217 0.000 1.517 54 A CA -0.115 52.127 52.037 0.342 0.000 1.221 54 A CB -0.659 18.582 19.000 0.402 0.000 1.160 54 A HN 0.673 nan 8.150 nan 0.000 0.620 55 I N 0.297 120.952 120.570 0.142 0.000 2.410 55 I HA 0.283 4.455 4.170 0.003 0.000 0.286 55 I C 1.428 177.550 176.117 0.008 0.000 1.009 55 I CA -0.619 60.719 61.300 0.062 0.000 1.111 55 I CB 2.046 40.112 38.000 0.111 0.000 1.262 55 I HN 0.412 nan 8.210 nan 0.000 0.443 56 G N 4.979 113.694 108.800 -0.143 0.000 2.443 56 G HA2 -0.175 3.786 3.960 0.003 0.000 0.219 56 G HA3 -0.175 3.786 3.960 0.003 0.000 0.219 56 G C 0.774 175.765 174.900 0.152 0.000 1.131 56 G CA 0.058 45.133 45.100 -0.042 0.000 0.775 56 G HN 0.656 nan 8.290 nan 0.000 0.547 57 N N 0.793 119.529 118.700 0.060 0.000 2.431 57 N HA 0.037 4.779 4.740 0.003 0.000 0.265 57 N C 0.881 176.445 175.510 0.091 0.000 1.184 57 N CA -0.034 53.058 53.050 0.070 0.000 0.943 57 N CB 0.218 38.714 38.487 0.016 0.000 1.080 57 N HN 0.285 nan 8.380 nan 0.000 0.477 58 N N 2.706 121.480 118.700 0.125 0.000 2.104 58 N HA -0.229 4.513 4.740 0.003 0.000 0.190 58 N C 1.086 176.594 175.510 -0.004 0.000 1.024 58 N CA 1.042 54.171 53.050 0.133 0.000 0.853 58 N CB 0.100 38.689 38.487 0.169 0.000 1.008 58 N HN 0.643 nan 8.380 nan 0.000 0.424 59 E N 1.117 121.298 120.200 -0.032 0.000 2.072 59 E HA -0.011 4.341 4.350 0.003 0.000 0.190 59 E C 1.788 178.318 176.600 -0.117 0.000 0.982 59 E CA 0.737 57.079 56.400 -0.096 0.000 0.803 59 E CB 0.046 29.710 29.700 -0.060 0.000 0.755 59 E HN 0.306 nan 8.360 nan 0.000 0.453 60 I N 0.014 120.550 120.570 -0.057 0.000 2.286 60 I HA -0.193 3.979 4.170 0.003 0.000 0.245 60 I C 2.631 178.721 176.117 -0.044 0.000 1.104 60 I CA 0.939 62.217 61.300 -0.036 0.000 1.397 60 I CB -0.253 37.756 38.000 0.014 0.000 1.072 60 I HN 0.071 nan 8.210 nan 0.000 0.417 61 R N 1.533 122.023 120.500 -0.017 0.000 2.096 61 R HA -0.258 4.084 4.340 0.003 0.000 0.240 61 R C 2.348 178.598 176.300 -0.084 0.000 1.139 61 R CA 1.950 58.069 56.100 0.032 0.000 0.952 61 R CB -0.178 30.213 30.300 0.152 0.000 0.854 61 R HN 0.207 nan 8.270 nan 0.000 0.436 62 K N 0.042 120.155 120.400 -0.477 0.000 2.057 62 K HA -0.150 4.172 4.320 0.003 0.000 0.207 62 K C 2.131 178.515 176.600 -0.359 0.000 1.049 62 K CA 1.720 57.426 56.287 -0.968 0.000 0.931 62 K CB 0.129 31.841 32.500 -1.313 0.000 0.714 62 K HN -0.047 nan 8.250 nan 0.000 0.440 63 K N 0.613 120.869 120.400 -0.239 0.000 2.026 63 K HA -0.078 4.243 4.320 0.003 0.000 0.208 63 K C 2.142 178.669 176.600 -0.122 0.000 1.048 63 K CA 1.418 57.618 56.287 -0.145 0.000 0.929 63 K CB -0.565 31.866 32.500 -0.114 0.000 0.713 63 K HN 0.269 nan 8.250 nan 0.000 0.439 64 I N -0.137 120.354 120.570 -0.131 0.000 2.226 64 I HA -0.191 3.980 4.170 0.003 0.000 0.245 64 I C 2.233 178.230 176.117 -0.200 0.000 1.100 64 I CA 1.462 62.629 61.300 -0.221 0.000 1.374 64 I CB -1.176 36.658 38.000 -0.276 0.000 1.057 64 I HN 0.242 nan 8.210 nan 0.000 0.413 65 Y N 1.981 122.173 120.300 -0.180 0.000 2.114 65 Y HA -0.330 4.222 4.550 0.002 0.000 0.282 65 Y C 2.851 178.689 175.900 -0.104 0.000 1.165 65 Y CA 2.101 60.143 58.100 -0.097 0.000 1.148 65 Y CB -0.188 38.336 38.460 0.106 0.000 0.972 65 Y HN 0.234 nan 8.280 nan 0.000 0.504 66 Q N -0.596 119.271 119.800 0.113 0.000 2.084 66 Q HA -0.202 4.140 4.340 0.003 0.000 0.202 66 Q C 2.402 178.358 176.000 -0.075 0.000 0.978 66 Q CA 2.199 58.030 55.803 0.047 0.000 0.844 66 Q CB -0.126 28.623 28.738 0.018 0.000 0.898 66 Q HN 0.204 nan 8.270 nan 0.000 0.426 67 K N 0.419 120.740 120.400 -0.132 0.000 2.026 67 K HA -0.091 4.231 4.320 0.003 0.000 0.208 67 K C 1.999 178.469 176.600 -0.217 0.000 1.048 67 K CA 1.223 57.411 56.287 -0.165 0.000 0.929 67 K CB -0.600 31.783 32.500 -0.195 0.000 0.713 67 K HN 0.319 nan 8.250 nan 0.000 0.439 68 I N 0.595 120.952 120.570 -0.355 0.000 2.252 68 I HA -0.222 3.950 4.170 0.003 0.000 0.245 68 I C 2.703 178.675 176.117 -0.242 0.000 1.102 68 I CA 1.403 62.420 61.300 -0.473 0.000 1.385 68 I CB -0.357 37.111 38.000 -0.886 0.000 1.064 68 I HN 0.250 nan 8.210 nan 0.000 0.414 69 S N 0.438 115.972 115.700 -0.277 0.000 2.382 69 S HA -0.205 4.267 4.470 0.003 0.000 0.228 69 S C 1.827 176.379 174.600 -0.079 0.000 1.027 69 S CA 1.473 59.563 58.200 -0.184 0.000 0.991 69 S CB -0.219 62.858 63.200 -0.205 0.000 0.823 69 S HN 0.431 nan 8.310 nan 0.000 0.469 70 E N 0.502 120.659 120.200 -0.072 0.000 2.427 70 E HA 0.073 4.425 4.350 0.003 0.000 0.196 70 E C 0.719 177.297 176.600 -0.036 0.000 1.028 70 E CA 0.238 56.611 56.400 -0.045 0.000 0.864 70 E CB 0.056 29.730 29.700 -0.043 0.000 0.813 70 E HN 0.420 nan 8.360 nan 0.000 0.514 71 N N -0.130 118.563 118.700 -0.011 0.000 2.251 71 N HA 0.052 4.793 4.740 0.003 0.000 0.217 71 N C 0.409 175.857 175.510 -0.102 0.000 1.124 71 N CA 0.588 53.645 53.050 0.012 0.000 0.843 71 N CB 1.428 39.996 38.487 0.135 0.000 1.024 71 N HN 0.189 nan 8.380 nan 0.000 0.501 72 G N 0.696 109.434 108.800 -0.104 0.000 2.147 72 G HA2 -0.277 3.685 3.960 0.003 0.000 0.244 72 G HA3 -0.277 3.685 3.960 0.003 0.000 0.244 72 G C -0.224 174.518 174.900 -0.264 0.000 1.005 72 G CA -0.161 44.826 45.100 -0.188 0.000 0.713 72 G HN 0.262 nan 8.290 nan 0.000 0.515 73 F N 0.047 119.946 119.950 -0.084 0.000 2.397 73 F HA 0.563 5.091 4.527 0.002 0.000 0.331 73 F C 0.824 176.608 175.800 -0.027 0.000 1.090 73 F CA -0.718 57.266 58.000 -0.027 0.000 1.065 73 F CB 1.398 40.351 39.000 -0.078 0.000 1.184 73 F HN -0.043 nan 8.300 nan 0.000 0.499 74 K N 3.835 124.390 120.400 0.260 0.000 2.248 74 K HA 0.441 4.763 4.320 0.003 0.000 0.281 74 K C -0.965 175.764 176.600 0.216 0.000 1.054 74 K CA -0.263 56.132 56.287 0.180 0.000 0.903 74 K CB 0.370 32.976 32.500 0.177 0.000 1.077 74 K HN 0.617 nan 8.250 nan 0.000 0.474 75 I N 6.678 127.307 120.570 0.098 0.000 2.287 75 I HA 0.069 4.240 4.170 0.003 0.000 0.290 75 I C 0.474 176.722 176.117 0.218 0.000 1.069 75 I CA -0.929 60.439 61.300 0.112 0.000 1.237 75 I CB 0.892 38.792 38.000 -0.166 0.000 1.418 75 I HN 0.372 nan 8.210 nan 0.000 0.481 76 V N 3.523 123.623 119.914 0.310 0.000 3.264 76 V HA 0.389 4.511 4.120 0.003 0.000 0.304 76 V C 0.325 176.661 176.094 0.404 0.000 1.086 76 V CA -0.736 61.750 62.300 0.309 0.000 1.090 76 V CB 0.597 32.597 31.823 0.295 0.000 1.112 76 V HN 0.584 nan 8.190 nan 0.000 0.472 77 N N 1.400 120.275 118.700 0.291 0.000 2.498 77 N HA 0.523 5.265 4.740 0.003 0.000 0.287 77 N C -0.842 174.737 175.510 0.116 0.000 1.097 77 N CA -0.287 52.930 53.050 0.279 0.000 0.973 77 N CB 1.485 40.074 38.487 0.170 0.000 1.153 77 N HN 0.668 nan 8.380 nan 0.000 0.472 78 L N 2.892 124.057 121.223 -0.096 0.000 2.280 78 L HA 0.532 4.874 4.340 0.003 0.000 0.287 78 L C -0.273 176.531 176.870 -0.111 0.000 1.023 78 L CA -0.401 54.284 54.840 -0.258 0.000 0.819 78 L CB 0.741 42.360 42.059 -0.733 0.000 1.212 78 L HN 0.332 nan 8.230 nan 0.000 0.420 79 I N 2.758 123.304 120.570 -0.039 0.000 2.468 79 I HA 0.240 4.412 4.170 0.003 0.000 0.284 79 I C 0.046 176.163 176.117 -0.001 0.000 1.038 79 I CA -0.642 60.658 61.300 0.000 0.000 1.083 79 I CB 1.503 39.512 38.000 0.014 0.000 1.223 79 I HN 0.564 nan 8.210 nan 0.000 0.443 80 H N 6.366 125.394 119.070 -0.070 0.000 2.897 80 H HA 0.086 4.643 4.556 0.003 0.000 0.347 80 H C 0.669 175.950 175.328 -0.079 0.000 1.068 80 H CA 0.942 56.938 56.048 -0.088 0.000 1.426 80 H CB 1.310 30.996 29.762 -0.126 0.000 1.410 80 H HN 0.594 nan 8.280 nan 0.000 0.597 81 K N 1.864 122.023 120.400 -0.401 0.000 2.281 81 K HA -0.122 4.199 4.320 0.003 0.000 0.203 81 K C 1.906 178.501 176.600 -0.008 0.000 1.046 81 K CA 1.469 57.646 56.287 -0.184 0.000 0.938 81 K CB 0.166 32.521 32.500 -0.243 0.000 0.737 81 K HN 0.543 nan 8.250 nan 0.000 0.458 82 S N 0.074 115.878 115.700 0.173 0.000 2.562 82 S HA 0.137 4.609 4.470 0.003 0.000 0.221 82 S C 0.764 175.422 174.600 0.096 0.000 0.975 82 S CA -0.237 58.032 58.200 0.116 0.000 0.918 82 S CB 0.107 63.224 63.200 -0.138 0.000 0.772 82 S HN 0.187 nan 8.310 nan 0.000 0.531 83 A N 1.929 124.801 122.820 0.088 0.000 2.454 83 A HA 0.569 4.890 4.320 0.003 0.000 0.260 83 A C -0.082 177.541 177.584 0.066 0.000 1.106 83 A CA -0.377 51.702 52.037 0.069 0.000 0.780 83 A CB -0.077 18.955 19.000 0.055 0.000 1.044 83 A HN 0.590 nan 8.150 nan 0.000 0.498 84 L N 3.920 125.185 121.223 0.071 0.000 2.265 84 L HA 0.465 4.807 4.340 0.003 0.000 0.289 84 L C -0.595 176.302 176.870 0.045 0.000 1.033 84 L CA -0.034 54.841 54.840 0.058 0.000 0.814 84 L CB 0.927 43.026 42.059 0.066 0.000 1.203 84 L HN 0.576 nan 8.230 nan 0.000 0.423 85 I N 2.155 122.746 120.570 0.035 0.000 2.418 85 I HA 0.195 4.366 4.170 0.003 0.000 0.287 85 I C 0.454 176.587 176.117 0.027 0.000 1.008 85 I CA -0.386 60.933 61.300 0.030 0.000 1.104 85 I CB 2.042 40.058 38.000 0.026 0.000 1.264 85 I HN 0.519 nan 8.210 nan 0.000 0.438 86 S N 6.794 122.510 115.700 0.028 0.000 2.552 86 S HA 0.127 4.599 4.470 0.003 0.000 0.289 86 S C -1.399 173.214 174.600 0.021 0.000 1.304 86 S CA -0.714 57.501 58.200 0.025 0.000 1.063 86 S CB 0.767 63.985 63.200 0.029 0.000 0.848 86 S HN 0.405 nan 8.310 nan 0.000 0.499 87 P HA -0.081 nan 4.420 nan 0.000 0.218 87 P C 1.161 178.470 177.300 0.015 0.000 1.146 87 P CA 1.201 64.309 63.100 0.014 0.000 0.813 87 P CB -0.013 31.694 31.700 0.011 0.000 0.778 88 S N -2.369 113.341 115.700 0.017 0.000 2.575 88 S HA 0.362 4.834 4.470 0.003 0.000 0.215 88 S C 1.004 175.617 174.600 0.021 0.000 0.966 88 S CA -0.257 57.954 58.200 0.017 0.000 0.911 88 S CB -0.592 62.619 63.200 0.018 0.000 0.780 88 S HN 0.081 nan 8.310 nan 0.000 0.514 89 A N 1.595 124.428 122.820 0.022 0.000 2.366 89 A HA 0.643 4.965 4.320 0.003 0.000 0.249 89 A C -0.042 177.552 177.584 0.017 0.000 1.084 89 A CA -0.405 51.644 52.037 0.021 0.000 0.794 89 A CB -0.026 18.988 19.000 0.023 0.000 1.034 89 A HN 0.560 nan 8.150 nan 0.000 0.491 90 I N 1.634 122.212 120.570 0.014 0.000 2.382 90 I HA 0.333 4.505 4.170 0.003 0.000 0.286 90 I C -0.953 175.169 176.117 0.009 0.000 1.002 90 I CA -0.513 60.794 61.300 0.011 0.000 1.135 90 I CB 1.788 39.793 38.000 0.009 0.000 1.288 90 I HN 0.236 nan 8.210 nan 0.000 0.448 91 V N 5.994 125.916 119.914 0.013 0.000 2.378 91 V HA 0.210 4.331 4.120 0.003 0.000 0.288 91 V C 0.294 176.398 176.094 0.016 0.000 1.016 91 V CA -0.739 61.568 62.300 0.013 0.000 0.840 91 V CB 1.619 33.455 31.823 0.021 0.000 0.994 91 V HN 0.708 nan 8.190 nan 0.000 0.431 92 E N 3.675 123.879 120.200 0.006 0.000 2.480 92 E HA 0.008 4.360 4.350 0.003 0.000 0.258 92 E C 0.091 176.714 176.600 0.038 0.000 0.984 92 E CA 0.080 56.488 56.400 0.014 0.000 0.930 92 E CB 0.694 30.390 29.700 -0.007 0.000 0.936 92 E HN 0.750 nan 8.360 nan 0.000 0.466 93 E N 3.783 124.012 120.200 0.048 0.000 2.354 93 E HA -0.032 4.320 4.350 0.003 0.000 0.269 93 E C -0.500 176.155 176.600 0.092 0.000 1.036 93 E CA -0.396 56.043 56.400 0.066 0.000 0.876 93 E CB 0.421 30.154 29.700 0.056 0.000 1.009 93 E HN 0.499 nan 8.360 nan 0.000 0.416 94 N N 2.007 120.777 118.700 0.116 0.000 2.669 94 N HA -0.230 4.511 4.740 0.003 0.000 0.266 94 N C -0.843 174.777 175.510 0.184 0.000 1.024 94 N CA 1.065 54.205 53.050 0.150 0.000 0.766 94 N CB -0.985 37.578 38.487 0.127 0.000 0.898 94 N HN 0.502 nan 8.380 nan 0.000 0.548 95 A N -0.813 122.125 122.820 0.198 0.000 2.605 95 A HA 0.608 4.930 4.320 0.003 0.000 0.292 95 A C 1.414 179.135 177.584 0.228 0.000 1.055 95 A CA 0.636 52.803 52.037 0.217 0.000 0.969 95 A CB 0.018 19.051 19.000 0.055 0.000 1.236 95 A HN 1.124 nan 8.150 nan 0.000 0.534 96 G N 0.282 109.262 108.800 0.300 0.000 2.225 96 G HA2 -0.251 3.710 3.960 0.003 0.000 0.267 96 G HA3 -0.251 3.710 3.960 0.003 0.000 0.267 96 G C 0.076 175.070 174.900 0.157 0.000 1.024 96 G CA 0.651 45.858 45.100 0.179 0.000 0.784 96 G HN 0.593 nan 8.290 nan 0.000 0.507 97 I N -0.166 120.561 120.570 0.261 0.000 2.395 97 I HA 0.415 4.587 4.170 0.003 0.000 0.289 97 I C 0.416 176.754 176.117 0.367 0.000 1.023 97 I CA -0.932 60.486 61.300 0.197 0.000 1.350 97 I CB 1.326 39.375 38.000 0.082 0.000 1.409 97 I HN 0.095 nan 8.210 nan 0.000 0.507 98 L N 8.654 130.072 121.223 0.325 0.000 2.282 98 L HA 0.559 4.901 4.340 0.003 0.000 0.288 98 L C -0.694 176.226 176.870 0.084 0.000 1.033 98 L CA 0.022 54.995 54.840 0.221 0.000 0.807 98 L CB 0.772 43.002 42.059 0.285 0.000 1.209 98 L HN 0.381 nan 8.230 nan 0.000 0.423 99 I N 6.254 126.846 120.570 0.037 0.000 2.448 99 I HA 0.306 4.478 4.170 0.003 0.000 0.281 99 I C -0.127 176.003 176.117 0.021 0.000 1.027 99 I CA -0.487 60.831 61.300 0.029 0.000 1.111 99 I CB 1.449 39.469 38.000 0.033 0.000 1.236 99 I HN 0.531 nan 8.210 nan 0.000 0.452 100 M N 6.313 125.916 119.600 0.004 0.000 2.159 100 M HA 0.415 4.897 4.480 0.003 0.000 0.293 100 M C -2.297 173.939 176.300 -0.106 0.000 1.186 100 M CA -1.920 53.358 55.300 -0.037 0.000 1.073 100 M CB -0.207 32.374 32.600 -0.032 0.000 1.419 100 M HN 0.087 nan 8.290 nan 0.000 0.490 101 P HA -0.006 nan 4.420 nan 0.000 0.267 101 P C -0.741 176.394 177.300 -0.275 0.000 1.200 101 P CA 0.324 63.057 63.100 -0.612 0.000 0.772 101 P CB 0.030 31.127 31.700 -1.006 0.000 0.855 102 Y N -1.963 118.300 120.300 -0.060 0.000 4.604 102 Y HA -0.200 4.351 4.550 0.003 0.000 0.230 102 Y C 0.571 176.465 175.900 -0.010 0.000 1.066 102 Y CA -0.068 58.018 58.100 -0.024 0.000 1.990 102 Y CB -2.641 35.797 38.460 -0.036 0.000 1.619 102 Y HN 0.054 nan 8.280 nan 0.000 0.649 103 V N 0.819 120.791 119.914 0.097 0.000 2.715 103 V HA 0.331 4.453 4.120 0.003 0.000 0.299 103 V C 0.646 176.784 176.094 0.074 0.000 1.054 103 V CA -0.555 61.786 62.300 0.069 0.000 1.077 103 V CB 1.545 33.392 31.823 0.039 0.000 0.972 103 V HN -0.010 nan 8.190 nan 0.000 0.484 104 V N 6.168 126.118 119.914 0.059 0.000 2.588 104 V HA 0.528 4.649 4.120 0.003 0.000 0.304 104 V C -0.365 175.752 176.094 0.039 0.000 1.042 104 V CA -0.422 61.910 62.300 0.052 0.000 0.877 104 V CB 1.819 33.672 31.823 0.051 0.000 0.996 104 V HN 0.659 nan 8.190 nan 0.000 0.425 105 I N 4.466 125.058 120.570 0.037 0.000 2.411 105 I HA 0.404 4.575 4.170 0.003 0.000 0.284 105 I C 0.163 176.302 176.117 0.037 0.000 1.012 105 I CA -0.145 61.173 61.300 0.030 0.000 1.119 105 I CB 1.423 39.438 38.000 0.025 0.000 1.261 105 I HN 0.632 nan 8.210 nan 0.000 0.448 106 N N 2.984 121.711 118.700 0.045 0.000 2.405 106 N HA 0.580 5.322 4.740 0.003 0.000 0.269 106 N C 0.156 175.707 175.510 0.069 0.000 1.249 106 N CA -0.730 52.358 53.050 0.063 0.000 0.974 106 N CB 0.688 39.230 38.487 0.093 0.000 1.204 106 N HN 0.670 nan 8.380 nan 0.000 0.565 107 A N 0.559 123.424 122.820 0.076 0.000 2.584 107 A HA -0.026 4.296 4.320 0.003 0.000 0.239 107 A C 0.517 178.147 177.584 0.077 0.000 1.043 107 A CA 0.552 52.626 52.037 0.063 0.000 0.756 107 A CB -0.324 18.702 19.000 0.043 0.000 0.963 107 A HN 0.897 nan 8.150 nan 0.000 0.511 108 K N -0.686 119.743 120.400 0.049 0.000 3.529 108 K HA -0.243 4.078 4.320 0.003 0.000 0.313 108 K C 0.599 177.219 176.600 0.033 0.000 1.316 108 K CA 0.842 57.154 56.287 0.042 0.000 0.988 108 K CB -2.217 30.314 32.500 0.050 0.000 1.252 108 K HN 1.320 nan 8.250 nan 0.000 0.438 109 A N 1.928 124.767 122.820 0.031 0.000 2.425 109 A HA 0.310 4.632 4.320 0.003 0.000 0.242 109 A C 0.130 177.718 177.584 0.006 0.000 1.077 109 A CA 0.328 52.371 52.037 0.010 0.000 0.781 109 A CB 0.434 19.439 19.000 0.008 0.000 1.020 109 A HN 0.247 nan 8.150 nan 0.000 0.494 110 K N 1.753 122.151 120.400 -0.003 0.000 2.463 110 K HA 0.527 4.848 4.320 0.003 0.000 0.255 110 K C -1.426 175.166 176.600 -0.013 0.000 0.942 110 K CA -0.565 55.719 56.287 -0.005 0.000 0.814 110 K CB 0.838 33.334 32.500 -0.006 0.000 1.122 110 K HN 0.521 nan 8.250 nan 0.000 0.425 111 I N 3.757 124.318 120.570 -0.015 0.000 2.362 111 I HA 0.292 4.464 4.170 0.003 0.000 0.289 111 I C 0.258 176.348 176.117 -0.045 0.000 0.994 111 I CA -0.540 60.745 61.300 -0.026 0.000 1.158 111 I CB 1.300 39.291 38.000 -0.016 0.000 1.315 111 I HN 0.747 nan 8.210 nan 0.000 0.451 112 E N 4.514 124.671 120.200 -0.072 0.000 2.292 112 E HA 0.282 4.633 4.350 0.003 0.000 0.258 112 E C -0.126 176.352 176.600 -0.203 0.000 1.115 112 E CA -0.977 55.357 56.400 -0.111 0.000 0.929 112 E CB 1.274 30.913 29.700 -0.101 0.000 1.161 112 E HN 0.461 nan 8.360 nan 0.000 0.453 113 K N -0.445 119.787 120.400 -0.280 0.000 2.527 113 K HA 0.093 4.415 4.320 0.003 0.000 0.278 113 K C 0.744 176.808 176.600 -0.893 0.000 0.981 113 K CA 0.491 56.493 56.287 -0.474 0.000 1.009 113 K CB 0.098 32.295 32.500 -0.504 0.000 0.895 113 K HN 0.699 nan 8.250 nan 0.000 0.493 114 G N 0.907 109.220 108.800 -0.812 0.000 2.189 114 G HA2 -0.270 3.692 3.960 0.003 0.000 0.267 114 G HA3 -0.270 3.692 3.960 0.003 0.000 0.267 114 G C 0.156 174.793 174.900 -0.439 0.000 0.975 114 G CA 0.129 44.668 45.100 -0.934 0.000 0.644 114 G HN 0.538 nan 8.290 nan 0.000 0.537 115 V N 1.067 120.802 119.914 -0.298 0.000 2.843 115 V HA 0.356 4.477 4.120 0.003 0.000 0.305 115 V C 1.074 177.147 176.094 -0.034 0.000 1.065 115 V CA 0.393 62.624 62.300 -0.115 0.000 1.116 115 V CB 1.341 33.113 31.823 -0.085 0.000 0.968 115 V HN 0.313 nan 8.190 nan 0.000 0.487 116 I N 5.401 125.953 120.570 -0.029 0.000 2.362 116 I HA 0.376 4.548 4.170 0.003 0.000 0.289 116 I C -0.492 175.598 176.117 -0.046 0.000 0.994 116 I CA -0.261 61.004 61.300 -0.057 0.000 1.158 116 I CB 1.271 39.123 38.000 -0.246 0.000 1.315 116 I HN 0.333 nan 8.210 nan 0.000 0.451 117 L N 6.611 127.827 121.223 -0.010 0.000 2.301 117 L HA 0.416 4.758 4.340 0.003 0.000 0.278 117 L C -0.004 176.869 176.870 0.005 0.000 1.022 117 L CA -0.233 54.607 54.840 0.001 0.000 0.854 117 L CB 0.811 42.877 42.059 0.010 0.000 1.226 117 L HN 0.635 nan 8.230 nan 0.000 0.429 118 N N 0.829 119.536 118.700 0.011 0.000 2.379 118 N HA 0.226 4.968 4.740 0.003 0.000 0.260 118 N C -0.153 175.372 175.510 0.027 0.000 1.254 118 N CA -0.562 52.504 53.050 0.027 0.000 0.958 118 N CB 0.903 39.431 38.487 0.069 0.000 1.208 118 N HN 0.418 nan 8.380 nan 0.000 0.532 119 T N 1.408 115.977 114.554 0.025 0.000 2.905 119 T HA -0.040 4.312 4.350 0.003 0.000 0.299 119 T C 0.537 175.264 174.700 0.045 0.000 1.024 119 T CA 0.531 62.642 62.100 0.018 0.000 1.151 119 T CB 0.174 69.050 68.868 0.013 0.000 0.987 119 T HN 0.665 nan 8.240 nan 0.000 0.535 120 S N 0.648 116.390 115.700 0.070 0.000 3.270 120 S HA -0.209 4.263 4.470 0.003 0.000 0.293 120 S C 0.815 175.443 174.600 0.047 0.000 1.278 120 S CA 0.872 59.121 58.200 0.081 0.000 1.038 120 S CB -1.988 61.256 63.200 0.073 0.000 1.218 120 S HN 1.167 nan 8.310 nan 0.000 0.659 121 S N 0.135 115.857 115.700 0.036 0.000 2.579 121 S HA 0.576 5.048 4.470 0.003 0.000 0.275 121 S C 0.028 174.641 174.600 0.023 0.000 1.345 121 S CA -0.474 57.738 58.200 0.021 0.000 1.031 121 S CB 1.446 64.654 63.200 0.012 0.000 0.892 121 S HN 0.443 nan 8.310 nan 0.000 0.529 122 V N 2.738 122.659 119.914 0.012 0.000 2.577 122 V HA 0.410 4.532 4.120 0.003 0.000 0.303 122 V C -0.845 175.250 176.094 0.002 0.000 1.042 122 V CA -0.781 61.527 62.300 0.014 0.000 0.872 122 V CB 1.622 33.454 31.823 0.014 0.000 0.998 122 V HN 0.826 nan 8.190 nan 0.000 0.423 123 I N 3.982 124.555 120.570 0.005 0.000 2.371 123 I HA 0.438 4.610 4.170 0.003 0.000 0.282 123 I C 0.654 176.768 176.117 -0.004 0.000 1.031 123 I CA -0.372 60.924 61.300 -0.007 0.000 1.180 123 I CB 1.095 39.092 38.000 -0.005 0.000 1.336 123 I HN 0.680 nan 8.210 nan 0.000 0.467 124 E N 3.812 123.997 120.200 -0.026 0.000 2.376 124 E HA 0.119 4.471 4.350 0.003 0.000 0.254 124 E C -0.145 176.428 176.600 -0.046 0.000 1.213 124 E CA -0.544 55.846 56.400 -0.015 0.000 0.945 124 E CB 0.584 30.264 29.700 -0.034 0.000 1.057 124 E HN 0.593 nan 8.360 nan 0.000 0.479 125 H N -0.283 118.786 119.070 -0.001 0.000 3.064 125 H HA -0.006 4.552 4.556 0.002 0.000 0.329 125 H C -0.200 175.127 175.328 -0.002 0.000 1.020 125 H CA 0.564 56.611 56.048 -0.001 0.000 1.402 125 H CB 0.135 29.896 29.762 -0.000 0.000 1.379 125 H HN 0.619 nan 8.280 nan 0.000 0.594 126 E N -0.572 119.639 120.200 0.017 0.000 3.496 126 E HA -0.270 4.082 4.350 0.003 0.000 0.300 126 E C -0.444 176.117 176.600 -0.065 0.000 0.877 126 E CA 0.562 56.954 56.400 -0.013 0.000 1.050 126 E CB -1.693 28.023 29.700 0.026 0.000 1.532 126 E HN 0.642 nan 8.360 nan 0.000 0.447 127 C N 0.266 119.518 119.300 -0.079 0.000 2.656 127 C HA 0.340 4.802 4.460 0.003 0.000 0.391 127 C C 0.897 175.865 174.990 -0.037 0.000 1.300 127 C CA -0.486 58.492 59.018 -0.067 0.000 2.302 127 C CB 0.466 28.167 27.740 -0.065 0.000 2.655 127 C HN 0.174 nan 8.230 nan 0.000 0.656 128 V N 4.442 124.336 119.914 -0.033 0.000 2.444 128 V HA 0.393 4.515 4.120 0.003 0.000 0.294 128 V C -0.395 175.686 176.094 -0.022 0.000 1.022 128 V CA -0.278 62.008 62.300 -0.023 0.000 0.850 128 V CB 1.321 33.134 31.823 -0.018 0.000 0.992 128 V HN 0.572 nan 8.190 nan 0.000 0.426 129 I N 4.419 124.977 120.570 -0.021 0.000 2.330 129 I HA 0.407 4.578 4.170 0.003 0.000 0.286 129 I C 1.068 177.171 176.117 -0.023 0.000 1.025 129 I CA -0.109 61.179 61.300 -0.019 0.000 1.197 129 I CB 0.968 38.956 38.000 -0.019 0.000 1.358 129 I HN 0.687 nan 8.210 nan 0.000 0.467 130 G N 5.306 114.100 108.800 -0.009 0.000 2.554 130 G HA2 0.096 4.058 3.960 0.003 0.000 0.238 130 G HA3 0.096 4.058 3.960 0.003 0.000 0.238 130 G C 0.102 174.991 174.900 -0.019 0.000 1.259 130 G CA -0.418 44.679 45.100 -0.005 0.000 0.843 130 G HN 0.658 nan 8.290 nan 0.000 0.582 131 E N -0.081 120.098 120.200 -0.035 0.000 2.568 131 E HA -0.008 4.344 4.350 0.003 0.000 0.262 131 E C -0.190 176.423 176.600 0.022 0.000 0.961 131 E CA 0.397 56.728 56.400 -0.115 0.000 0.945 131 E CB 0.101 29.780 29.700 -0.035 0.000 0.924 131 E HN 0.400 nan 8.360 nan 0.000 0.467 132 F N 0.057 119.973 119.950 -0.057 0.000 3.084 132 F HA -0.288 4.240 4.527 0.002 0.000 0.286 132 F C 0.573 176.393 175.800 0.033 0.000 0.855 132 F CA 0.536 58.518 58.000 -0.031 0.000 1.091 132 F CB -2.043 36.926 39.000 -0.052 0.000 1.177 132 F HN 0.180 nan 8.300 nan 0.000 0.542 133 S N -1.464 114.307 115.700 0.120 0.000 2.632 133 S HA 0.403 4.875 4.470 0.003 0.000 0.267 133 S C -0.167 174.540 174.600 0.178 0.000 1.276 133 S CA -0.370 57.919 58.200 0.148 0.000 0.998 133 S CB 1.203 64.456 63.200 0.088 0.000 0.953 133 S HN 0.460 nan 8.310 nan 0.000 0.547 134 H N 0.315 119.442 119.070 0.094 0.000 2.800 134 H HA 0.544 5.102 4.556 0.003 0.000 0.322 134 H C -1.598 173.686 175.328 -0.073 0.000 0.979 134 H CA -0.651 55.447 56.048 0.083 0.000 1.277 134 H CB 0.542 30.451 29.762 0.245 0.000 1.484 134 H HN 0.298 nan 8.280 nan 0.000 0.512 135 V N 5.133 125.133 119.914 0.144 0.000 2.328 135 V HA 0.208 4.330 4.120 0.003 0.000 0.278 135 V C 0.246 176.382 176.094 0.071 0.000 1.021 135 V CA -0.476 61.837 62.300 0.021 0.000 0.838 135 V CB 0.939 32.760 31.823 -0.004 0.000 0.999 135 V HN 0.809 nan 8.190 nan 0.000 0.447 136 S N 3.187 118.875 115.700 -0.020 0.000 2.634 136 S HA 0.382 4.854 4.470 0.003 0.000 0.261 136 S C 0.300 174.921 174.600 0.035 0.000 1.271 136 S CA -0.559 57.673 58.200 0.053 0.000 0.985 136 S CB 1.364 64.513 63.200 -0.085 0.000 0.968 136 S HN 0.476 nan 8.310 nan 0.000 0.568 137 V N 1.841 121.796 119.914 0.068 0.000 2.584 137 V HA 0.252 4.374 4.120 0.003 0.000 0.303 137 V C 1.520 177.630 176.094 0.027 0.000 1.035 137 V CA 1.582 63.913 62.300 0.051 0.000 1.172 137 V CB -0.381 31.480 31.823 0.062 0.000 0.896 137 V HN 1.252 nan 8.190 nan 0.000 0.486 138 G N 3.724 112.538 108.800 0.023 0.000 2.184 138 G HA2 -0.167 3.795 3.960 0.003 0.000 0.264 138 G HA3 -0.167 3.795 3.960 0.003 0.000 0.264 138 G C 0.428 175.328 174.900 -0.001 0.000 0.975 138 G CA 0.265 45.373 45.100 0.013 0.000 0.642 138 G HN 1.606 nan 8.290 nan 0.000 0.536 139 A N 0.030 122.842 122.820 -0.013 0.000 2.388 139 A HA 0.637 4.958 4.320 0.003 0.000 0.257 139 A C 0.405 177.975 177.584 -0.022 0.000 1.095 139 A CA 0.239 52.258 52.037 -0.031 0.000 0.791 139 A CB 0.518 19.478 19.000 -0.067 0.000 1.029 139 A HN 0.297 nan 8.150 nan 0.000 0.489 140 K N 1.279 121.664 120.400 -0.025 0.000 2.397 140 K HA 0.439 4.761 4.320 0.003 0.000 0.253 140 K C -1.581 175.001 176.600 -0.030 0.000 0.932 140 K CA -0.276 55.999 56.287 -0.020 0.000 0.795 140 K CB 1.624 34.116 32.500 -0.013 0.000 1.159 140 K HN 0.580 nan 8.250 nan 0.000 0.424 141 C N 2.214 121.495 119.300 -0.032 0.000 2.281 141 C HA 0.628 5.089 4.460 0.003 0.000 0.325 141 C C 1.007 175.965 174.990 -0.053 0.000 1.282 141 C CA -0.601 58.390 59.018 -0.046 0.000 1.640 141 C CB 0.374 28.086 27.740 -0.047 0.000 2.288 141 C HN 0.917 nan 8.230 nan 0.000 0.507 142 A N 2.976 125.760 122.820 -0.060 0.000 2.267 142 A HA 0.658 4.980 4.320 0.003 0.000 0.271 142 A C 0.836 178.335 177.584 -0.141 0.000 1.131 142 A CA 0.233 52.228 52.037 -0.071 0.000 0.818 142 A CB -0.284 18.686 19.000 -0.051 0.000 1.118 142 A HN 1.152 nan 8.150 nan 0.000 0.501 143 G N -0.959 107.716 108.800 -0.209 0.000 2.414 143 G HA2 0.319 4.280 3.960 0.003 0.000 0.236 143 G HA3 0.319 4.280 3.960 0.003 0.000 0.236 143 G C 0.431 175.132 174.900 -0.332 0.000 1.293 143 G CA 0.838 45.623 45.100 -0.525 0.000 0.869 143 G HN 1.521 nan 8.290 nan 0.000 0.556 144 N N -0.580 117.916 118.700 -0.340 0.000 2.747 144 N HA -0.207 4.535 4.740 0.003 0.000 0.249 144 N C -0.125 175.321 175.510 -0.107 0.000 1.107 144 N CA 0.912 53.863 53.050 -0.165 0.000 0.707 144 N CB -1.129 37.294 38.487 -0.106 0.000 1.054 144 N HN 0.391 nan 8.380 nan 0.000 0.555 145 V N 0.984 120.832 119.914 -0.110 0.000 2.509 145 V HA 0.353 4.475 4.120 0.003 0.000 0.284 145 V C 0.433 176.491 176.094 -0.060 0.000 1.047 145 V CA -0.366 61.887 62.300 -0.079 0.000 0.952 145 V CB 1.732 33.508 31.823 -0.079 0.000 0.988 145 V HN 0.038 nan 8.190 nan 0.000 0.469 146 K N 5.447 125.818 120.400 -0.048 0.000 2.367 146 K HA 0.519 4.841 4.320 0.003 0.000 0.263 146 K C -1.088 175.495 176.600 -0.028 0.000 1.000 146 K CA -0.561 55.706 56.287 -0.034 0.000 0.891 146 K CB 1.896 34.380 32.500 -0.026 0.000 1.117 146 K HN 0.353 nan 8.250 nan 0.000 0.443 147 I N 2.300 122.858 120.570 -0.020 0.000 2.336 147 I HA 0.208 4.380 4.170 0.003 0.000 0.292 147 I C 1.247 177.369 176.117 0.009 0.000 0.991 147 I CA -0.505 60.790 61.300 -0.007 0.000 1.227 147 I CB 0.881 38.877 38.000 -0.007 0.000 1.366 147 I HN 0.576 nan 8.210 nan 0.000 0.466 148 G N 6.006 114.819 108.800 0.023 0.000 2.684 148 G HA2 0.185 4.147 3.960 0.003 0.000 0.255 148 G HA3 0.185 4.147 3.960 0.003 0.000 0.255 148 G C 0.045 174.974 174.900 0.049 0.000 1.219 148 G CA -0.571 44.550 45.100 0.035 0.000 0.901 148 G HN 0.583 nan 8.290 nan 0.000 0.548 149 K N -0.088 120.345 120.400 0.055 0.000 2.319 149 K HA 0.086 4.408 4.320 0.003 0.000 0.265 149 K C 0.746 177.405 176.600 0.099 0.000 1.000 149 K CA 0.452 56.786 56.287 0.078 0.000 0.943 149 K CB 0.281 32.830 32.500 0.081 0.000 0.950 149 K HN 0.616 nan 8.250 nan 0.000 0.485 150 N N 0.140 118.922 118.700 0.136 0.000 2.725 150 N HA -0.191 4.551 4.740 0.003 0.000 0.249 150 N C -1.263 174.334 175.510 0.145 0.000 1.103 150 N CA 0.470 53.607 53.050 0.145 0.000 0.707 150 N CB -1.424 37.122 38.487 0.100 0.000 1.043 150 N HN 0.518 nan 8.380 nan 0.000 0.553 151 C N -0.110 119.278 119.300 0.148 0.000 2.362 151 C HA 0.692 5.153 4.460 0.003 0.000 0.363 151 C C 0.354 175.483 174.990 0.233 0.000 1.220 151 C CA -0.622 58.494 59.018 0.164 0.000 2.379 151 C CB 0.184 27.993 27.740 0.115 0.000 2.351 151 C HN 0.415 nan 8.230 nan 0.000 0.582 152 F N 2.252 122.241 119.950 0.066 0.000 2.518 152 F HA 0.689 5.218 4.527 0.002 0.000 0.323 152 F C -1.086 174.736 175.800 0.036 0.000 1.129 152 F CA -0.722 57.297 58.000 0.033 0.000 0.920 152 F CB 0.635 39.614 39.000 -0.036 0.000 1.160 152 F HN 0.371 nan 8.300 nan 0.000 0.440 153 L N 6.647 127.511 121.223 -0.599 0.000 2.305 153 L HA 0.606 4.948 4.340 0.003 0.000 0.284 153 L C 0.655 177.054 176.870 -0.785 0.000 1.013 153 L CA -0.956 53.613 54.840 -0.451 0.000 0.819 153 L CB 1.306 43.238 42.059 -0.211 0.000 1.227 153 L HN 0.810 nan 8.230 nan 0.000 0.417 154 G N 2.898 111.407 108.800 -0.486 0.000 2.616 154 G HA2 0.463 4.425 3.960 0.003 0.000 0.268 154 G HA3 0.463 4.425 3.960 0.003 0.000 0.268 154 G C 0.084 174.900 174.900 -0.140 0.000 1.213 154 G CA -0.768 44.155 45.100 -0.295 0.000 0.926 154 G HN 0.498 nan 8.290 nan 0.000 0.523 155 I N 0.466 121.025 120.570 -0.019 0.000 2.752 155 I HA -0.143 4.029 4.170 0.003 0.000 0.289 155 I C 1.052 177.172 176.117 0.005 0.000 1.197 155 I CA 0.912 62.217 61.300 0.008 0.000 1.432 155 I CB 0.098 38.130 38.000 0.052 0.000 1.359 155 I HN 0.808 nan 8.210 nan 0.000 0.571 156 N N 2.202 120.902 118.700 -0.001 0.000 2.708 156 N HA -0.199 4.543 4.740 0.003 0.000 0.251 156 N C 0.033 175.541 175.510 -0.004 0.000 1.123 156 N CA 0.550 53.600 53.050 0.001 0.000 0.739 156 N CB -0.525 37.969 38.487 0.011 0.000 1.113 156 N HN 0.798 nan 8.380 nan 0.000 0.561 157 S N -0.156 115.533 115.700 -0.019 0.000 2.645 157 S HA 0.707 5.179 4.470 0.003 0.000 0.266 157 S C 0.484 175.069 174.600 -0.025 0.000 1.258 157 S CA -0.082 58.106 58.200 -0.019 0.000 0.990 157 S CB 2.087 65.268 63.200 -0.032 0.000 0.967 157 S HN 0.477 nan 8.310 nan 0.000 0.556 158 C N -1.050 118.235 119.300 -0.024 0.000 3.239 158 C HA 0.844 5.306 4.460 0.003 0.000 0.317 158 C C -1.047 173.919 174.990 -0.040 0.000 1.310 158 C CA -0.811 58.189 59.018 -0.031 0.000 1.371 158 C CB 0.538 28.265 27.740 -0.022 0.000 1.714 158 C HN 0.772 nan 8.230 nan 0.000 0.473 159 V N 2.646 122.532 119.914 -0.048 0.000 2.483 159 V HA 0.447 4.568 4.120 0.003 0.000 0.297 159 V C 0.150 176.211 176.094 -0.055 0.000 1.027 159 V CA -0.328 61.934 62.300 -0.062 0.000 0.855 159 V CB 1.408 33.188 31.823 -0.072 0.000 0.995 159 V HN 0.919 nan 8.190 nan 0.000 0.424 160 L N 5.391 126.582 121.223 -0.054 0.000 2.474 160 L HA 0.303 4.645 4.340 0.003 0.000 0.259 160 L C -2.042 174.799 176.870 -0.049 0.000 1.232 160 L CA -1.493 53.321 54.840 -0.043 0.000 0.821 160 L CB 0.496 42.533 42.059 -0.036 0.000 1.108 160 L HN 0.383 nan 8.230 nan 0.000 0.495 161 P HA 0.000 nan 4.420 nan 0.000 0.265 161 P C -0.387 176.884 177.300 -0.048 0.000 1.187 161 P CA 0.405 63.476 63.100 -0.048 0.000 0.766 161 P CB 0.188 31.874 31.700 -0.024 0.000 0.820 162 N N -1.443 117.222 118.700 -0.059 0.000 2.878 162 N HA -0.177 4.565 4.740 0.003 0.000 0.247 162 N C -0.638 174.845 175.510 -0.046 0.000 1.021 162 N CA 0.163 53.185 53.050 -0.046 0.000 0.873 162 N CB -1.734 36.737 38.487 -0.028 0.000 1.128 162 N HN 0.302 nan 8.380 nan 0.000 0.571 163 L N 0.245 121.433 121.223 -0.057 0.000 2.360 163 L HA 0.582 4.924 4.340 0.003 0.000 0.271 163 L C 0.279 177.111 176.870 -0.063 0.000 1.057 163 L CA -0.531 54.271 54.840 -0.063 0.000 0.803 163 L CB 1.623 43.634 42.059 -0.080 0.000 1.207 163 L HN -0.029 nan 8.230 nan 0.000 0.445 164 S N 2.282 117.945 115.700 -0.062 0.000 2.482 164 S HA 0.622 5.094 4.470 0.003 0.000 0.303 164 S C -0.911 173.648 174.600 -0.068 0.000 1.091 164 S CA -0.483 57.686 58.200 -0.052 0.000 1.057 164 S CB 2.031 65.212 63.200 -0.032 0.000 1.031 164 S HN 0.351 nan 8.310 nan 0.000 0.485 165 L N 3.377 124.567 121.223 -0.055 0.000 2.325 165 L HA 0.785 5.127 4.340 0.003 0.000 0.281 165 L C 0.114 176.990 176.870 0.010 0.000 1.004 165 L CA -0.393 54.415 54.840 -0.053 0.000 0.823 165 L CB 0.861 42.883 42.059 -0.063 0.000 1.236 165 L HN 0.760 nan 8.230 nan 0.000 0.415 166 A N 3.400 126.246 122.820 0.043 0.000 2.466 166 A HA 0.243 4.564 4.320 0.003 0.000 0.238 166 A C -0.148 177.482 177.584 0.076 0.000 1.074 166 A CA -0.298 51.776 52.037 0.062 0.000 0.774 166 A CB -0.217 18.831 19.000 0.081 0.000 1.015 166 A HN 0.781 nan 8.150 nan 0.000 0.498 167 D N 1.209 121.646 120.400 0.061 0.000 2.548 167 D HA 0.132 4.774 4.640 0.003 0.000 0.231 167 D C 0.191 176.536 176.300 0.076 0.000 1.142 167 D CA 1.530 55.569 54.000 0.065 0.000 0.866 167 D CB 0.155 40.985 40.800 0.050 0.000 1.190 167 D HN 0.544 nan 8.370 nan 0.000 0.469 168 D N -0.281 120.168 120.400 0.082 0.000 2.981 168 D HA -0.159 4.483 4.640 0.003 0.000 0.223 168 D C -0.485 175.872 176.300 0.096 0.000 1.151 168 D CA 0.789 54.836 54.000 0.078 0.000 0.827 168 D CB -1.392 39.438 40.800 0.050 0.000 1.101 168 D HN 0.175 nan 8.370 nan 0.000 0.426 169 S N -0.461 115.322 115.700 0.138 0.000 2.687 169 S HA 0.744 5.216 4.470 0.003 0.000 0.283 169 S C 0.639 175.369 174.600 0.217 0.000 1.170 169 S CA -0.560 57.758 58.200 0.196 0.000 1.008 169 S CB 1.937 65.320 63.200 0.306 0.000 1.026 169 S HN 0.153 nan 8.310 nan 0.000 0.541 170 I N 2.066 122.781 120.570 0.242 0.000 2.466 170 I HA 0.373 4.545 4.170 0.003 0.000 0.289 170 I C -1.347 174.972 176.117 0.336 0.000 1.026 170 I CA -0.691 60.775 61.300 0.277 0.000 1.078 170 I CB 1.725 39.818 38.000 0.155 0.000 1.249 170 I HN 0.308 nan 8.210 nan 0.000 0.429 171 L N 6.294 127.703 121.223 0.310 0.000 2.298 171 L HA 0.704 5.046 4.340 0.003 0.000 0.284 171 L C 0.434 177.433 176.870 0.215 0.000 1.013 171 L CA 0.094 55.078 54.840 0.241 0.000 0.824 171 L CB 1.306 43.434 42.059 0.115 0.000 1.221 171 L HN 0.636 nan 8.230 nan 0.000 0.418 172 G N 3.064 111.981 108.800 0.195 0.000 2.636 172 G HA2 0.383 4.345 3.960 0.003 0.000 0.246 172 G HA3 0.383 4.345 3.960 0.003 0.000 0.246 172 G C 0.195 175.173 174.900 0.131 0.000 1.216 172 G CA -0.201 45.005 45.100 0.177 0.000 0.854 172 G HN 0.999 nan 8.290 nan 0.000 0.572 173 G N -1.409 107.471 108.800 0.134 0.000 2.321 173 G HA2 0.494 4.456 3.960 0.003 0.000 0.237 173 G HA3 0.494 4.456 3.960 0.003 0.000 0.237 173 G C 1.323 176.258 174.900 0.058 0.000 1.282 173 G CA 0.697 45.849 45.100 0.086 0.000 0.886 173 G HN 2.012 nan 8.290 nan 0.000 0.528 174 G N 0.424 109.246 108.800 0.038 0.000 2.189 174 G HA2 0.106 4.068 3.960 0.003 0.000 0.267 174 G HA3 0.106 4.068 3.960 0.003 0.000 0.267 174 G C 0.689 175.607 174.900 0.029 0.000 0.975 174 G CA 0.846 45.964 45.100 0.029 0.000 0.644 174 G HN 1.954 nan 8.290 nan 0.000 0.537 175 A N -0.352 122.490 122.820 0.037 0.000 2.316 175 A HA 0.773 5.094 4.320 0.003 0.000 0.284 175 A C 0.364 177.962 177.584 0.022 0.000 1.115 175 A CA 0.684 52.746 52.037 0.043 0.000 0.812 175 A CB 0.907 19.952 19.000 0.075 0.000 1.064 175 A HN 0.672 nan 8.150 nan 0.000 0.489 176 T N 2.672 117.236 114.554 0.016 0.000 2.809 176 T HA 0.396 4.747 4.350 0.003 0.000 0.296 176 T C -0.493 174.195 174.700 -0.019 0.000 1.015 176 T CA -0.169 61.928 62.100 -0.005 0.000 0.954 176 T CB 0.498 69.364 68.868 -0.003 0.000 0.950 176 T HN 0.503 nan 8.240 nan 0.000 0.450 177 L N 5.732 126.924 121.223 -0.051 0.000 2.360 177 L HA 0.388 4.730 4.340 0.003 0.000 0.276 177 L C 0.997 177.813 176.870 -0.090 0.000 1.121 177 L CA 0.380 55.156 54.840 -0.107 0.000 0.845 177 L CB 0.824 42.776 42.059 -0.177 0.000 1.143 177 L HN 0.563 nan 8.230 nan 0.000 0.452 178 V N 0.612 120.475 119.914 -0.085 0.000 3.548 178 V HA 0.430 4.552 4.120 0.003 0.000 0.279 178 V C 0.447 176.504 176.094 -0.061 0.000 1.446 178 V CA -0.038 62.228 62.300 -0.057 0.000 1.023 178 V CB -0.426 31.380 31.823 -0.029 0.000 0.820 178 V HN 0.670 nan 8.190 nan 0.000 0.438 179 K N 1.437 121.784 120.400 -0.088 0.000 2.435 179 K HA 0.474 4.796 4.320 0.003 0.000 0.251 179 K C -0.947 175.588 176.600 -0.109 0.000 0.954 179 K CA -0.907 55.335 56.287 -0.075 0.000 0.820 179 K CB 1.544 34.015 32.500 -0.048 0.000 1.292 179 K HN 0.076 nan 8.250 nan 0.000 0.436 180 N N 2.495 121.151 118.700 -0.075 0.000 2.353 180 N HA -0.044 4.697 4.740 0.003 0.000 0.248 180 N C -0.647 174.817 175.510 -0.076 0.000 1.240 180 N CA 0.588 53.594 53.050 -0.073 0.000 0.862 180 N CB 0.518 38.981 38.487 -0.040 0.000 1.086 180 N HN 0.348 nan 8.380 nan 0.000 0.453 181 Q N 1.748 121.497 119.800 -0.085 0.000 2.490 181 Q HA 0.126 4.467 4.340 0.003 0.000 0.255 181 Q C -0.369 175.642 176.000 0.018 0.000 0.997 181 Q CA -0.506 55.276 55.803 -0.035 0.000 0.709 181 Q CB 1.043 29.696 28.738 -0.142 0.000 1.255 181 Q HN 0.605 nan 8.270 nan 0.000 0.486 182 D N -0.646 119.775 120.400 0.035 0.000 2.340 182 D HA -0.025 4.617 4.640 0.003 0.000 0.220 182 D C -0.055 176.278 176.300 0.055 0.000 1.039 182 D CA 0.450 54.471 54.000 0.036 0.000 0.866 182 D CB 0.649 41.463 40.800 0.023 0.000 0.913 182 D HN 0.147 nan 8.370 nan 0.000 0.523 183 E N 1.207 121.457 120.200 0.083 0.000 2.195 183 E HA 0.177 4.529 4.350 0.003 0.000 0.271 183 E C 0.090 176.771 176.600 0.135 0.000 0.923 183 E CA -0.818 55.635 56.400 0.088 0.000 0.790 183 E CB 1.904 31.647 29.700 0.073 0.000 1.155 183 E HN 0.349 nan 8.360 nan 0.000 0.402 184 K N 0.407 120.869 120.400 0.102 0.000 2.469 184 K HA 0.406 4.728 4.320 0.003 0.000 0.274 184 K C 0.234 176.882 176.600 0.081 0.000 0.983 184 K CA -0.051 56.306 56.287 0.116 0.000 0.974 184 K CB 0.419 32.959 32.500 0.067 0.000 0.913 184 K HN 0.561 nan 8.250 nan 0.000 0.493 185 G N 0.297 109.128 108.800 0.053 0.000 2.488 185 G HA2 0.413 4.374 3.960 0.003 0.000 0.301 185 G HA3 0.413 4.374 3.960 0.003 0.000 0.301 185 G C -1.777 172.826 174.900 -0.495 0.000 1.339 185 G CA -0.901 44.007 45.100 -0.320 0.000 0.803 185 G HN 0.472 nan 8.290 nan 0.000 0.482 186 V N 0.382 119.854 119.914 -0.738 0.000 2.448 186 V HA 0.657 4.779 4.120 0.003 0.000 0.295 186 V C -1.267 174.413 176.094 -0.689 0.000 1.025 186 V CA -0.490 61.530 62.300 -0.467 0.000 0.859 186 V CB 1.029 32.715 31.823 -0.228 0.000 0.988 186 V HN 0.511 nan 8.190 nan 0.000 0.431 187 F N 4.535 124.507 119.950 0.036 0.000 2.496 187 F HA 0.654 5.183 4.527 0.003 0.000 0.341 187 F C 0.098 175.919 175.800 0.035 0.000 1.134 187 F CA -0.910 57.108 58.000 0.030 0.000 0.968 187 F CB 1.944 40.961 39.000 0.027 0.000 1.205 187 F HN 0.391 nan 8.300 nan 0.000 0.436 188 V N 0.377 120.376 119.914 0.143 0.000 2.732 188 V HA 1.038 5.160 4.120 0.003 0.000 0.310 188 V C 0.146 176.294 176.094 0.090 0.000 1.053 188 V CA -0.530 61.827 62.300 0.094 0.000 0.957 188 V CB 1.263 33.114 31.823 0.045 0.000 1.018 188 V HN 0.772 nan 8.190 nan 0.000 0.452 189 G N 1.113 109.956 108.800 0.072 0.000 2.613 189 G HA2 0.598 4.560 3.960 0.003 0.000 0.303 189 G HA3 0.598 4.560 3.960 0.003 0.000 0.303 189 G C -0.722 174.203 174.900 0.042 0.000 1.312 189 G CA -0.851 44.282 45.100 0.056 0.000 1.036 189 G HN 1.011 nan 8.290 nan 0.000 0.513 190 V N 2.196 122.130 119.914 0.034 0.000 2.465 190 V HA 0.355 4.477 4.120 0.003 0.000 0.279 190 V C -1.343 174.766 176.094 0.025 0.000 1.045 190 V CA -0.966 61.350 62.300 0.026 0.000 0.938 190 V CB 0.905 32.741 31.823 0.022 0.000 0.986 190 V HN 0.701 nan 8.190 nan 0.000 0.467 191 P HA 0.482 nan 4.420 nan 0.000 0.279 191 P C -0.463 176.847 177.300 0.017 0.000 1.252 191 P CA -0.406 62.706 63.100 0.020 0.000 0.811 191 P CB 1.114 32.824 31.700 0.017 0.000 1.035 192 A N 1.772 124.601 122.820 0.016 0.000 2.498 192 A HA 0.305 4.627 4.320 0.003 0.000 0.239 192 A C 0.306 177.897 177.584 0.011 0.000 1.068 192 A CA -0.055 51.990 52.037 0.013 0.000 0.766 192 A CB -0.168 18.840 19.000 0.013 0.000 1.003 192 A HN 0.414 nan 8.150 nan 0.000 0.497 193 K N 1.713 122.119 120.400 0.010 0.000 2.323 193 K HA 0.356 4.678 4.320 0.003 0.000 0.259 193 K C 0.122 176.726 176.600 0.007 0.000 0.947 193 K CA -0.763 55.529 56.287 0.008 0.000 0.819 193 K CB 1.733 34.237 32.500 0.008 0.000 1.109 193 K HN 0.846 nan 8.250 nan 0.000 0.429 194 R N 2.995 123.499 120.500 0.006 0.000 2.489 194 R HA 0.142 4.483 4.340 0.003 0.000 0.287 194 R C 0.062 176.365 176.300 0.005 0.000 1.053 194 R CA 0.102 56.205 56.100 0.005 0.000 1.036 194 R CB 0.306 30.609 30.300 0.005 0.000 0.966 194 R HN 0.474 nan 8.270 nan 0.000 0.432 195 M N 0.000 119.603 119.600 0.004 0.000 2.572 195 M HA 0.000 4.482 4.480 0.003 0.000 0.227 195 M CA 0.000 55.302 55.300 0.004 0.000 0.988 195 M CB 0.000 32.602 32.600 0.004 0.000 1.302 195 M HN 0.000 nan 8.290 nan 0.000 0.411