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 2vqx_1_A DATA FIRST_RESID 6 DATA SEQUENCE ARSVIPPYML RRIIEHGSLP QRDCALHTLN HVXXXXXXXX XXXXXXKTST DATA SEQUENCE GGEVIRDIYD AENSTQLPGK QVRNEGQASN HDVAVDEAYD YLGVTYDFFW DATA SEQUENCE QAFKRNSLDN QGLPLTGSVH YGKEYQNAFW NGQQMVFGDG DGEIFNRFTI DATA SEQUENCE AIDVVGHALA HGVTESEAGL IYFQQAGALN ESLSDVFGSL VKQFHLKQTA DATA SEQUENCE DKADWLIGEG LLAKGINGKG LRSMSAPGTA YDDPLLGKDP QPASMKDYIQ DATA SEQUENCE TKEDNGGVHL NSGIPNRAFY LAATALGGYA WEKAGYIWYD TLCDKALPQD DATA SEQUENCE ADFATFARTT VKHAEQRFDS KVAQKVQQAW HQVGVA 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 6 A HA 0.000 nan 4.320 nan 0.000 0.244 6 A C 0.000 177.475 177.584 -0.182 0.000 1.274 6 A CA 0.000 51.921 52.037 -0.193 0.000 0.836 6 A CB 0.000 18.742 19.000 -0.429 0.000 0.831 7 R N 1.833 122.280 120.500 -0.089 0.000 2.215 7 R HA 0.553 4.873 4.340 -0.033 0.000 0.337 7 R C -0.594 175.771 176.300 0.107 0.000 1.010 7 R CA -0.152 55.863 56.100 -0.142 0.000 0.871 7 R CB 1.173 31.228 30.300 -0.409 0.000 1.134 7 R HN 0.658 nan 8.270 nan 0.000 0.477 8 S N 1.284 117.044 115.700 0.100 0.000 2.489 8 S HA 0.117 4.568 4.470 -0.033 0.000 0.291 8 S C 1.787 176.487 174.600 0.167 0.000 1.151 8 S CA -0.839 57.451 58.200 0.150 0.000 1.082 8 S CB 1.906 65.128 63.200 0.037 0.000 1.019 8 S HN 0.475 nan 8.310 nan 0.000 0.492 9 V N 0.584 120.585 119.914 0.145 0.000 2.515 9 V HA 0.100 4.201 4.120 -0.033 0.000 0.250 9 V C 0.599 176.676 176.094 -0.029 0.000 1.058 9 V CA 1.023 63.380 62.300 0.093 0.000 1.064 9 V CB -0.558 31.320 31.823 0.092 0.000 0.675 9 V HN 0.693 nan 8.190 nan 0.000 0.461 10 I N 3.870 124.379 120.570 -0.103 0.000 2.304 10 I HA 0.430 4.581 4.170 -0.033 0.000 0.291 10 I C -2.340 173.608 176.117 -0.281 0.000 1.018 10 I CA -2.657 58.516 61.300 -0.212 0.000 1.260 10 I CB 0.622 38.462 38.000 -0.267 0.000 1.390 10 I HN 0.235 nan 8.210 nan 0.000 0.475 11 P HA 0.250 nan 4.420 nan 0.000 0.274 11 P C -2.254 174.796 177.300 -0.417 0.000 1.231 11 P CA -1.453 61.275 63.100 -0.620 0.000 0.790 11 P CB 0.365 31.370 31.700 -1.159 0.000 0.951 12 P HA -0.202 nan 4.420 nan 0.000 0.216 12 P C 1.569 178.849 177.300 -0.034 0.000 1.154 12 P CA 1.804 64.858 63.100 -0.077 0.000 0.865 12 P CB -0.726 30.987 31.700 0.022 0.000 0.789 13 Y N -2.384 117.929 120.300 0.022 0.000 2.352 13 Y HA -0.032 4.499 4.550 -0.032 0.000 0.292 13 Y C 2.334 178.264 175.900 0.050 0.000 1.136 13 Y CA 0.692 58.817 58.100 0.041 0.000 1.227 13 Y CB -1.183 37.307 38.460 0.050 0.000 0.991 13 Y HN -0.131 nan 8.280 nan 0.000 0.545 14 M N 0.432 119.919 119.600 -0.187 0.000 2.156 14 M HA -0.054 4.407 4.480 -0.033 0.000 0.264 14 M C 1.829 178.151 176.300 0.038 0.000 1.067 14 M CA 1.495 56.776 55.300 -0.032 0.000 1.131 14 M CB -0.089 32.425 32.600 -0.144 0.000 1.368 14 M HN 0.446 nan 8.290 nan 0.000 0.416 15 L N -0.456 120.768 121.223 0.001 0.000 2.056 15 L HA -0.189 4.132 4.340 -0.033 0.000 0.207 15 L C 2.564 179.464 176.870 0.049 0.000 1.078 15 L CA 1.225 56.085 54.840 0.032 0.000 0.749 15 L CB -0.671 41.381 42.059 -0.012 0.000 0.901 15 L HN 0.280 nan 8.230 nan 0.000 0.433 16 R N -0.219 120.319 120.500 0.063 0.000 2.096 16 R HA -0.198 4.123 4.340 -0.033 0.000 0.235 16 R C 2.412 178.782 176.300 0.117 0.000 1.127 16 R CA 1.330 57.480 56.100 0.083 0.000 0.968 16 R CB -0.292 30.069 30.300 0.101 0.000 0.861 16 R HN 0.161 nan 8.270 nan 0.000 0.440 17 R N 1.361 121.948 120.500 0.145 0.000 2.091 17 R HA -0.097 4.223 4.340 -0.033 0.000 0.238 17 R C 1.944 178.354 176.300 0.183 0.000 1.136 17 R CA 1.542 57.752 56.100 0.182 0.000 0.959 17 R CB -0.495 29.887 30.300 0.138 0.000 0.856 17 R HN 0.202 nan 8.270 nan 0.000 0.437 18 I N -0.109 120.521 120.570 0.100 0.000 2.286 18 I HA -0.239 3.911 4.170 -0.033 0.000 0.248 18 I C 2.081 178.235 176.117 0.062 0.000 1.115 18 I CA 1.232 62.571 61.300 0.065 0.000 1.392 18 I CB -0.238 37.780 38.000 0.030 0.000 1.065 18 I HN 0.163 nan 8.210 nan 0.000 0.418 19 I N 0.435 121.036 120.570 0.051 0.000 2.286 19 I HA -0.247 3.904 4.170 -0.033 0.000 0.248 19 I C 2.398 178.519 176.117 0.008 0.000 1.115 19 I CA 1.237 62.547 61.300 0.018 0.000 1.392 19 I CB -0.265 37.741 38.000 0.009 0.000 1.065 19 I HN 0.231 nan 8.210 nan 0.000 0.418 20 E N -0.413 119.805 120.200 0.031 0.000 2.190 20 E HA -0.092 4.238 4.350 -0.033 0.000 0.191 20 E C 1.586 178.054 176.600 -0.221 0.000 0.978 20 E CA 1.144 57.492 56.400 -0.087 0.000 0.839 20 E CB -0.051 29.588 29.700 -0.101 0.000 0.787 20 E HN 0.617 nan 8.360 nan 0.000 0.473 21 H N -0.816 118.256 119.070 0.004 0.000 2.874 21 H HA 0.299 4.835 4.556 -0.033 0.000 0.264 21 H C 0.935 176.258 175.328 -0.008 0.000 1.007 21 H CA 0.427 56.476 56.048 0.002 0.000 1.207 21 H CB 0.708 30.474 29.762 0.007 0.000 1.487 21 H HN 0.024 nan 8.280 nan 0.000 0.505 22 G N 0.301 109.147 108.800 0.078 0.000 2.580 22 G HA2 0.319 4.260 3.960 -0.033 0.000 0.278 22 G HA3 0.319 4.260 3.960 -0.033 0.000 0.278 22 G C 0.272 175.179 174.900 0.012 0.000 1.212 22 G CA -0.171 44.949 45.100 0.033 0.000 0.939 22 G HN 0.359 nan 8.290 nan 0.000 0.513 23 S N -0.590 115.113 115.700 0.005 0.000 2.626 23 S HA 0.096 4.546 4.470 -0.033 0.000 0.257 23 S C 1.582 176.181 174.600 -0.002 0.000 1.288 23 S CA -0.191 58.010 58.200 0.001 0.000 0.980 23 S CB 0.765 63.967 63.200 0.002 0.000 0.975 23 S HN 0.652 nan 8.310 nan 0.000 0.577 24 L N 1.750 122.972 121.223 -0.001 0.000 1.970 24 L HA 0.046 4.367 4.340 -0.033 0.000 0.212 24 L C -0.758 176.112 176.870 -0.000 0.000 1.071 24 L CA 2.019 56.858 54.840 -0.002 0.000 0.751 24 L CB -1.799 40.262 42.059 0.003 0.000 0.889 24 L HN 0.619 nan 8.230 nan 0.000 0.432 25 P HA -0.191 nan 4.420 nan 0.000 0.218 25 P C 1.448 178.757 177.300 0.015 0.000 1.149 25 P CA 1.506 64.618 63.100 0.020 0.000 0.817 25 P CB -0.053 31.663 31.700 0.027 0.000 0.785 26 Q N -0.228 119.576 119.800 0.006 0.000 2.050 26 Q HA -0.146 4.174 4.340 -0.033 0.000 0.202 26 Q C 2.598 178.593 176.000 -0.008 0.000 0.980 26 Q CA 1.288 57.092 55.803 0.002 0.000 0.840 26 Q CB -0.410 28.324 28.738 -0.008 0.000 0.898 26 Q HN 0.166 nan 8.270 nan 0.000 0.424 27 R N 0.760 121.249 120.500 -0.018 0.000 2.091 27 R HA -0.203 4.118 4.340 -0.033 0.000 0.238 27 R C 1.178 177.425 176.300 -0.087 0.000 1.136 27 R CA 1.989 58.067 56.100 -0.038 0.000 0.959 27 R CB -0.034 30.245 30.300 -0.035 0.000 0.856 27 R HN 0.213 nan 8.270 nan 0.000 0.437 28 D N -0.088 120.255 120.400 -0.095 0.000 2.117 28 D HA -0.145 4.475 4.640 -0.033 0.000 0.198 28 D C 2.046 178.179 176.300 -0.279 0.000 0.982 28 D CA 1.504 55.377 54.000 -0.211 0.000 0.828 28 D CB -0.374 40.387 40.800 -0.065 0.000 0.967 28 D HN 0.519 nan 8.370 nan 0.000 0.464 29 C N 0.423 119.699 119.300 -0.040 0.000 2.457 29 C HA 0.291 4.731 4.460 -0.033 0.000 0.278 29 C C 2.719 177.712 174.990 0.005 0.000 1.309 29 C CA 0.477 59.533 59.018 0.064 0.000 1.735 29 C CB -0.932 26.872 27.740 0.108 0.000 1.992 29 C HN 0.185 nan 8.230 nan 0.000 0.493 30 A N 0.795 123.600 122.820 -0.025 0.000 1.930 30 A HA 0.026 4.327 4.320 -0.033 0.000 0.217 30 A C 2.137 179.686 177.584 -0.058 0.000 1.175 30 A CA 1.653 53.676 52.037 -0.023 0.000 0.627 30 A CB -0.683 18.320 19.000 0.006 0.000 0.815 30 A HN 0.553 nan 8.150 nan 0.000 0.443 31 L N -0.329 120.819 121.223 -0.124 0.000 2.056 31 L HA -0.133 4.187 4.340 -0.033 0.000 0.207 31 L C 2.242 179.071 176.870 -0.069 0.000 1.078 31 L CA 2.268 57.028 54.840 -0.134 0.000 0.749 31 L CB -0.964 40.962 42.059 -0.223 0.000 0.901 31 L HN 0.602 nan 8.230 nan 0.000 0.433 32 H N -2.268 116.826 119.070 0.040 0.000 2.423 32 H HA -0.090 4.446 4.556 -0.033 0.000 0.297 32 H C 1.927 177.310 175.328 0.092 0.000 1.075 32 H CA 1.392 57.483 56.048 0.073 0.000 1.342 32 H CB -0.056 29.752 29.762 0.077 0.000 1.395 32 H HN 0.312 nan 8.280 nan 0.000 0.530 33 T N 1.136 115.737 114.554 0.078 0.000 2.737 33 T HA -0.131 4.199 4.350 -0.033 0.000 0.265 33 T C 1.994 176.673 174.700 -0.036 0.000 1.038 33 T CA 1.051 63.058 62.100 -0.155 0.000 1.144 33 T CB -0.275 68.350 68.868 -0.404 0.000 0.866 33 T HN 0.106 nan 8.240 nan 0.000 0.434 34 L N 1.851 123.066 121.223 -0.015 0.000 2.056 34 L HA 0.053 4.374 4.340 -0.033 0.000 0.207 34 L C 1.726 178.628 176.870 0.054 0.000 1.078 34 L CA 1.693 56.535 54.840 0.004 0.000 0.749 34 L CB -0.692 41.365 42.059 -0.003 0.000 0.901 34 L HN 0.086 nan 8.230 nan 0.000 0.433 35 N N -1.175 117.577 118.700 0.086 0.000 2.494 35 N HA -0.105 4.616 4.740 -0.033 0.000 0.182 35 N C 0.109 175.688 175.510 0.115 0.000 1.076 35 N CA 0.241 53.344 53.050 0.088 0.000 0.908 35 N CB -0.673 37.870 38.487 0.092 0.000 0.967 35 N HN 0.517 nan 8.380 nan 0.000 0.449 36 H N 0.580 119.709 119.070 0.099 0.000 3.034 36 H HA 0.206 4.757 4.556 -0.009 0.000 0.324 36 H C -0.051 175.312 175.328 0.057 0.000 1.015 36 H CA 0.342 56.465 56.048 0.125 0.000 1.429 36 H CB 0.479 30.411 29.762 0.283 0.000 1.429 36 H HN -0.202 nan 8.280 nan 0.000 0.585 53 T N -0.493 114.062 114.554 0.002 0.000 2.940 53 T HA 0.549 4.879 4.350 -0.033 0.000 0.288 53 T C 0.130 174.821 174.700 -0.015 0.000 1.033 53 T CA -0.733 61.369 62.100 0.004 0.000 1.033 53 T CB 1.421 70.299 68.868 0.017 0.000 1.079 53 T HN 0.532 nan 8.240 nan 0.000 0.496 54 S N 1.207 116.894 115.700 -0.022 0.000 2.580 54 S HA 0.463 4.913 4.470 -0.033 0.000 0.274 54 S C 0.512 175.086 174.600 -0.044 0.000 1.329 54 S CA -0.696 57.466 58.200 -0.063 0.000 1.036 54 S CB 0.024 63.157 63.200 -0.112 0.000 0.919 54 S HN 1.104 nan 8.310 nan 0.000 0.515 55 T N -0.115 114.391 114.554 -0.080 0.000 2.913 55 T HA 0.576 4.906 4.350 -0.033 0.000 0.287 55 T C 0.758 175.358 174.700 -0.166 0.000 1.008 55 T CA -0.399 61.654 62.100 -0.079 0.000 1.067 55 T CB 0.429 69.256 68.868 -0.067 0.000 0.996 55 T HN 1.016 nan 8.240 nan 0.000 0.513 56 G N -0.330 108.358 108.800 -0.187 0.000 2.225 56 G HA2 0.397 4.338 3.960 -0.033 0.000 0.245 56 G HA3 0.397 4.338 3.960 -0.033 0.000 0.245 56 G C 1.165 175.381 174.900 -1.139 0.000 1.249 56 G CA -0.178 44.577 45.100 -0.575 0.000 0.919 56 G HN 1.966 nan 8.290 nan 0.000 0.486 57 G N 1.538 109.333 108.800 -1.675 0.000 2.213 57 G HA2 -0.192 3.748 3.960 -0.033 0.000 0.226 57 G HA3 -0.192 3.748 3.960 -0.033 0.000 0.226 57 G C 0.118 174.697 174.900 -0.536 0.000 0.992 57 G CA 0.252 44.456 45.100 -1.492 0.000 0.632 57 G HN 0.733 nan 8.290 nan 0.000 0.511 58 E N 0.550 120.476 120.200 -0.457 0.000 2.373 58 E HA 0.459 4.789 4.350 -0.033 0.000 0.251 58 E C -0.075 176.109 176.600 -0.694 0.000 0.923 58 E CA -0.536 55.599 56.400 -0.441 0.000 0.798 58 E CB 1.942 31.480 29.700 -0.270 0.000 1.303 58 E HN 0.369 nan 8.360 nan 0.000 0.412 59 V N 4.131 123.419 119.914 -1.042 0.000 2.999 59 V HA 0.143 4.244 4.120 -0.033 0.000 0.307 59 V C 0.053 175.859 176.094 -0.480 0.000 1.084 59 V CA 0.301 61.949 62.300 -1.087 0.000 1.155 59 V CB 0.420 31.713 31.823 -0.883 0.000 0.975 59 V HN 0.521 nan 8.190 nan 0.000 0.490 60 I N 7.069 127.445 120.570 -0.324 0.000 2.382 60 I HA 0.512 4.662 4.170 -0.033 0.000 0.285 60 I C 0.064 176.116 176.117 -0.109 0.000 1.007 60 I CA -0.438 60.763 61.300 -0.165 0.000 1.142 60 I CB 1.321 39.263 38.000 -0.097 0.000 1.289 60 I HN 0.591 nan 8.210 nan 0.000 0.453 61 R N 3.708 124.147 120.500 -0.103 0.000 2.604 61 R HA 0.590 4.910 4.340 -0.033 0.000 0.287 61 R C -1.188 175.134 176.300 0.036 0.000 0.970 61 R CA -0.872 55.193 56.100 -0.057 0.000 0.946 61 R CB 1.810 31.982 30.300 -0.214 0.000 1.127 61 R HN 0.379 nan 8.270 nan 0.000 0.473 62 D N 1.935 122.387 120.400 0.087 0.000 2.763 62 D HA 0.253 4.873 4.640 -0.033 0.000 0.235 62 D C -1.112 175.264 176.300 0.128 0.000 1.334 62 D CA -0.439 53.609 54.000 0.080 0.000 0.950 62 D CB 1.121 41.988 40.800 0.112 0.000 1.433 62 D HN 0.238 nan 8.370 nan 0.000 0.580 63 I N 3.647 124.233 120.570 0.027 0.000 2.377 63 I HA 0.369 4.519 4.170 -0.033 0.000 0.293 63 I C -0.345 175.722 176.117 -0.082 0.000 0.987 63 I CA -0.581 60.770 61.300 0.085 0.000 1.185 63 I CB 0.533 38.592 38.000 0.099 0.000 1.341 63 I HN 0.306 nan 8.210 nan 0.000 0.455 64 Y N 2.692 123.022 120.300 0.051 0.000 2.549 64 Y HA 0.438 4.971 4.550 -0.028 0.000 0.339 64 Y C 0.176 176.107 175.900 0.051 0.000 1.053 64 Y CA -0.897 57.228 58.100 0.042 0.000 1.105 64 Y CB 1.382 39.863 38.460 0.035 0.000 1.258 64 Y HN 0.415 nan 8.280 nan 0.000 0.478 65 D N 0.580 121.111 120.400 0.218 0.000 2.440 65 D HA 0.428 5.048 4.640 -0.033 0.000 0.239 65 D C 0.093 176.503 176.300 0.183 0.000 1.084 65 D CA -0.323 53.791 54.000 0.190 0.000 0.843 65 D CB 1.754 42.654 40.800 0.167 0.000 1.097 65 D HN 0.675 nan 8.370 nan 0.000 0.531 66 A N 3.619 126.547 122.820 0.181 0.000 2.206 66 A HA 0.026 4.327 4.320 -0.033 0.000 0.211 66 A C 0.811 178.452 177.584 0.094 0.000 1.158 66 A CA 0.389 52.507 52.037 0.135 0.000 0.761 66 A CB -0.454 18.639 19.000 0.156 0.000 0.801 66 A HN 0.787 nan 8.150 nan 0.000 0.473 67 E N -1.317 118.957 120.200 0.124 0.000 2.440 67 E HA -0.302 4.029 4.350 -0.033 0.000 0.246 67 E C -0.067 176.543 176.600 0.018 0.000 1.165 67 E CA 0.470 56.906 56.400 0.059 0.000 0.726 67 E CB -2.229 27.493 29.700 0.036 0.000 1.271 67 E HN 0.857 nan 8.360 nan 0.000 0.397 68 N N -1.484 117.238 118.700 0.036 0.000 2.800 68 N HA -0.216 4.504 4.740 -0.033 0.000 0.250 68 N C -0.175 175.284 175.510 -0.085 0.000 1.078 68 N CA 1.085 54.125 53.050 -0.016 0.000 0.804 68 N CB -0.616 37.862 38.487 -0.016 0.000 1.135 68 N HN 0.382 nan 8.380 nan 0.000 0.565 69 S N -0.901 114.742 115.700 -0.095 0.000 2.758 69 S HA 0.607 5.057 4.470 -0.033 0.000 0.292 69 S C 1.128 175.556 174.600 -0.286 0.000 1.131 69 S CA 0.176 58.292 58.200 -0.141 0.000 0.997 69 S CB 1.092 64.249 63.200 -0.071 0.000 1.111 69 S HN 0.293 nan 8.310 nan 0.000 0.552 70 T N -0.100 114.277 114.554 -0.296 0.000 3.215 70 T HA 0.299 4.629 4.350 -0.033 0.000 0.271 70 T C -0.039 174.639 174.700 -0.037 0.000 1.012 70 T CA -0.376 61.453 62.100 -0.451 0.000 0.899 70 T CB 0.081 68.686 68.868 -0.438 0.000 1.089 70 T HN 0.397 nan 8.240 nan 0.000 0.552 71 Q N 1.761 121.557 119.800 -0.008 0.000 2.274 71 Q HA 0.594 4.914 4.340 -0.033 0.000 0.256 71 Q C -0.955 175.082 176.000 0.063 0.000 0.927 71 Q CA -0.582 55.245 55.803 0.040 0.000 0.939 71 Q CB 0.644 29.387 28.738 0.009 0.000 1.201 71 Q HN 0.546 nan 8.270 nan 0.000 0.426 72 L N 6.093 127.346 121.223 0.049 0.000 2.334 72 L HA 0.513 4.833 4.340 -0.033 0.000 0.272 72 L C -1.298 175.509 176.870 -0.105 0.000 1.020 72 L CA -1.814 53.013 54.840 -0.022 0.000 0.812 72 L CB 1.475 43.510 42.059 -0.040 0.000 1.264 72 L HN 0.727 nan 8.230 nan 0.000 0.439 73 P HA 0.133 nan 4.420 nan 0.000 0.235 73 P C 0.576 177.786 177.300 -0.150 0.000 1.177 73 P CA 0.711 63.597 63.100 -0.356 0.000 0.785 73 P CB 0.726 31.852 31.700 -0.957 0.000 0.885 74 G N 0.374 109.155 108.800 -0.033 0.000 2.472 74 G HA2 -0.162 3.778 3.960 -0.033 0.000 0.205 74 G HA3 -0.162 3.778 3.960 -0.033 0.000 0.205 74 G C -1.208 173.833 174.900 0.235 0.000 1.270 74 G CA -0.511 44.655 45.100 0.110 0.000 0.974 74 G HN 0.455 nan 8.290 nan 0.000 0.542 75 K N 0.761 121.297 120.400 0.225 0.000 2.258 75 K HA 0.458 4.759 4.320 -0.033 0.000 0.284 75 K C 0.590 177.286 176.600 0.160 0.000 1.051 75 K CA -0.245 56.152 56.287 0.183 0.000 0.923 75 K CB 0.787 33.343 32.500 0.093 0.000 1.046 75 K HN 0.670 nan 8.250 nan 0.000 0.474 76 Q N 3.336 123.152 119.800 0.028 0.000 2.289 76 Q HA 0.037 4.358 4.340 -0.033 0.000 0.273 76 Q C 0.387 176.254 176.000 -0.222 0.000 1.029 76 Q CA -0.104 55.458 55.803 -0.402 0.000 0.896 76 Q CB 0.786 29.271 28.738 -0.421 0.000 1.182 76 Q HN 0.640 nan 8.270 nan 0.000 0.385 77 V N 1.040 120.809 119.914 -0.242 0.000 3.473 77 V HA 0.432 4.532 4.120 -0.033 0.000 0.253 77 V C 0.291 176.286 176.094 -0.166 0.000 1.340 77 V CA -0.018 62.196 62.300 -0.143 0.000 1.103 77 V CB 0.563 32.341 31.823 -0.075 0.000 0.881 77 V HN 0.738 nan 8.190 nan 0.000 0.451 78 R N 2.576 122.963 120.500 -0.188 0.000 2.912 78 R HA 0.354 4.675 4.340 -0.033 0.000 0.278 78 R C -0.937 175.310 176.300 -0.090 0.000 1.533 78 R CA -0.191 55.805 56.100 -0.173 0.000 1.061 78 R CB 0.850 31.009 30.300 -0.236 0.000 1.313 78 R HN 0.705 nan 8.270 nan 0.000 0.443 79 N N 1.083 119.731 118.700 -0.087 0.000 2.418 79 N HA 0.063 4.784 4.740 -0.033 0.000 0.283 79 N C -0.391 175.170 175.510 0.085 0.000 1.267 79 N CA -0.662 52.380 53.050 -0.014 0.000 0.975 79 N CB 0.426 38.880 38.487 -0.054 0.000 1.167 79 N HN 0.322 nan 8.380 nan 0.000 0.581 80 E N -1.400 118.848 120.200 0.081 0.000 2.415 80 E HA 0.328 4.659 4.350 -0.033 0.000 0.260 80 E C 1.007 177.656 176.600 0.081 0.000 1.016 80 E CA 1.336 57.800 56.400 0.107 0.000 0.924 80 E CB -0.612 29.091 29.700 0.005 0.000 0.961 80 E HN 0.811 nan 8.360 nan 0.000 0.459 81 G N 3.611 112.499 108.800 0.147 0.000 2.225 81 G HA2 -0.363 3.577 3.960 -0.033 0.000 0.254 81 G HA3 -0.363 3.577 3.960 -0.033 0.000 0.254 81 G C 0.353 175.237 174.900 -0.026 0.000 0.988 81 G CA 0.342 45.476 45.100 0.057 0.000 0.625 81 G HN 0.646 nan 8.290 nan 0.000 0.527 82 Q N 1.029 120.785 119.800 -0.072 0.000 2.364 82 Q HA 0.591 4.911 4.340 -0.033 0.000 0.267 82 Q C 0.980 176.834 176.000 -0.245 0.000 0.999 82 Q CA 0.229 55.945 55.803 -0.145 0.000 0.886 82 Q CB 0.617 29.265 28.738 -0.150 0.000 1.243 82 Q HN 0.983 nan 8.270 nan 0.000 0.415 83 A N 2.837 125.537 122.820 -0.199 0.000 2.386 83 A HA 0.144 4.444 4.320 -0.033 0.000 0.246 83 A C 0.025 177.412 177.584 -0.327 0.000 1.089 83 A CA 0.100 52.002 52.037 -0.225 0.000 0.790 83 A CB 0.544 19.455 19.000 -0.149 0.000 1.042 83 A HN 0.764 nan 8.150 nan 0.000 0.497 84 S N 0.188 115.673 115.700 -0.359 0.000 2.549 84 S HA 0.061 4.511 4.470 -0.033 0.000 0.283 84 S C 1.114 175.325 174.600 -0.649 0.000 1.320 84 S CA 0.010 57.936 58.200 -0.456 0.000 1.058 84 S CB -0.034 62.941 63.200 -0.374 0.000 0.882 84 S HN 0.848 nan 8.310 nan 0.000 0.498 85 N N 3.493 121.896 118.700 -0.496 0.000 2.336 85 N HA -0.013 4.707 4.740 -0.033 0.000 0.189 85 N C 0.000 175.319 175.510 -0.318 0.000 1.113 85 N CA 0.513 53.321 53.050 -0.403 0.000 0.858 85 N CB -0.906 37.471 38.487 -0.183 0.000 0.970 85 N HN 0.948 nan 8.380 nan 0.000 0.471 86 H N -2.152 116.881 119.070 -0.061 0.000 2.992 86 H HA -0.156 4.381 4.556 -0.033 0.000 0.266 86 H C -0.983 174.331 175.328 -0.024 0.000 1.200 86 H CA 0.931 56.953 56.048 -0.043 0.000 1.135 86 H CB -1.917 27.824 29.762 -0.035 0.000 1.282 86 H HN 0.338 nan 8.280 nan 0.000 0.351 87 D N 0.638 121.055 120.400 0.028 0.000 2.280 87 D HA 0.191 4.811 4.640 -0.033 0.000 0.243 87 D C 1.193 177.502 176.300 0.014 0.000 1.129 87 D CA 0.062 54.092 54.000 0.050 0.000 0.848 87 D CB 1.602 42.448 40.800 0.076 0.000 1.107 87 D HN 0.097 nan 8.370 nan 0.000 0.471 88 V N 4.939 124.869 119.914 0.027 0.000 2.392 88 V HA -0.250 3.850 4.120 -0.033 0.000 0.249 88 V C 2.076 178.132 176.094 -0.063 0.000 1.059 88 V CA 2.676 64.968 62.300 -0.013 0.000 1.051 88 V CB -0.416 31.413 31.823 0.009 0.000 0.658 88 V HN 0.713 nan 8.190 nan 0.000 0.455 89 A N -0.719 122.073 122.820 -0.047 0.000 1.902 89 A HA -0.140 4.161 4.320 -0.033 0.000 0.217 89 A C 2.320 179.784 177.584 -0.200 0.000 1.181 89 A CA 2.183 54.129 52.037 -0.152 0.000 0.623 89 A CB -0.723 18.136 19.000 -0.235 0.000 0.818 89 A HN 0.455 nan 8.150 nan 0.000 0.443 90 V N 0.475 120.311 119.914 -0.129 0.000 2.358 90 V HA -0.205 3.895 4.120 -0.033 0.000 0.246 90 V C 2.143 178.171 176.094 -0.110 0.000 1.047 90 V CA 2.145 64.381 62.300 -0.107 0.000 1.035 90 V CB -0.826 30.952 31.823 -0.074 0.000 0.658 90 V HN 0.466 nan 8.190 nan 0.000 0.452 91 D N 0.142 120.465 120.400 -0.129 0.000 2.104 91 D HA -0.174 4.447 4.640 -0.033 0.000 0.194 91 D C 2.251 178.424 176.300 -0.211 0.000 0.994 91 D CA 1.467 55.384 54.000 -0.138 0.000 0.830 91 D CB -0.135 40.592 40.800 -0.122 0.000 0.959 91 D HN 0.549 nan 8.370 nan 0.000 0.452 92 E N 0.377 120.386 120.200 -0.319 0.000 2.072 92 E HA -0.081 4.249 4.350 -0.033 0.000 0.191 92 E C 2.124 178.395 176.600 -0.549 0.000 0.985 92 E CA 0.886 56.911 56.400 -0.624 0.000 0.801 92 E CB -0.048 29.370 29.700 -0.469 0.000 0.750 92 E HN 0.185 nan 8.360 nan 0.000 0.452 93 A N 0.875 123.482 122.820 -0.355 0.000 1.883 93 A HA -0.245 4.055 4.320 -0.033 0.000 0.217 93 A C 2.062 179.608 177.584 -0.064 0.000 1.186 93 A CA 1.587 53.475 52.037 -0.248 0.000 0.624 93 A CB -0.922 17.947 19.000 -0.218 0.000 0.822 93 A HN 0.403 nan 8.150 nan 0.000 0.444 94 Y N 0.947 121.152 120.300 -0.159 0.000 2.145 94 Y HA -0.240 4.289 4.550 -0.034 0.000 0.286 94 Y C 2.023 177.863 175.900 -0.100 0.000 1.145 94 Y CA 2.230 60.268 58.100 -0.103 0.000 1.148 94 Y CB -0.161 38.230 38.460 -0.115 0.000 0.981 94 Y HN 0.360 nan 8.280 nan 0.000 0.507 95 D N -1.089 119.280 120.400 -0.052 0.000 2.117 95 D HA -0.180 4.440 4.640 -0.033 0.000 0.198 95 D C 1.924 178.205 176.300 -0.032 0.000 0.982 95 D CA 1.535 55.475 54.000 -0.099 0.000 0.828 95 D CB -0.506 40.178 40.800 -0.194 0.000 0.967 95 D HN 0.391 nan 8.370 nan 0.000 0.464 96 Y N 0.216 120.466 120.300 -0.084 0.000 2.337 96 Y HA 0.035 4.565 4.550 -0.033 0.000 0.293 96 Y C 2.143 178.020 175.900 -0.038 0.000 1.123 96 Y CA -0.137 57.907 58.100 -0.094 0.000 1.201 96 Y CB -0.722 37.688 38.460 -0.084 0.000 1.011 96 Y HN -0.080 nan 8.280 nan 0.000 0.545 97 L N -0.238 121.056 121.223 0.118 0.000 2.046 97 L HA -0.109 4.211 4.340 -0.033 0.000 0.208 97 L C 2.631 179.527 176.870 0.044 0.000 1.077 97 L CA 1.988 56.880 54.840 0.087 0.000 0.747 97 L CB -1.399 40.697 42.059 0.061 0.000 0.896 97 L HN 0.239 nan 8.230 nan 0.000 0.432 98 G N -1.169 107.597 108.800 -0.057 0.000 2.446 98 G HA2 -0.201 3.740 3.960 -0.033 0.000 0.217 98 G HA3 -0.201 3.740 3.960 -0.033 0.000 0.217 98 G C 1.632 176.579 174.900 0.078 0.000 1.168 98 G CA 1.062 46.129 45.100 -0.055 0.000 0.771 98 G HN 0.268 nan 8.290 nan 0.000 0.551 99 V N 1.003 120.962 119.914 0.075 0.000 2.407 99 V HA -0.173 3.928 4.120 -0.033 0.000 0.248 99 V C 3.136 179.305 176.094 0.124 0.000 1.055 99 V CA 2.276 64.639 62.300 0.105 0.000 1.049 99 V CB -0.887 30.909 31.823 -0.045 0.000 0.662 99 V HN 0.389 nan 8.190 nan 0.000 0.455 100 T N -0.889 113.734 114.554 0.114 0.000 2.746 100 T HA -0.231 4.099 4.350 -0.033 0.000 0.267 100 T C 1.753 176.602 174.700 0.248 0.000 1.039 100 T CA 2.038 64.232 62.100 0.156 0.000 1.142 100 T CB -0.379 68.587 68.868 0.164 0.000 0.866 100 T HN 0.560 nan 8.240 nan 0.000 0.444 101 Y N 2.385 122.750 120.300 0.110 0.000 2.128 101 Y HA -0.205 4.325 4.550 -0.033 0.000 0.284 101 Y C 2.099 178.050 175.900 0.085 0.000 1.154 101 Y CA 1.617 59.773 58.100 0.092 0.000 1.149 101 Y CB -0.474 37.991 38.460 0.007 0.000 0.976 101 Y HN 0.128 nan 8.280 nan 0.000 0.505 102 D N -0.316 120.264 120.400 0.300 0.000 2.123 102 D HA -0.224 4.397 4.640 -0.033 0.000 0.196 102 D C 2.022 178.222 176.300 -0.167 0.000 0.992 102 D CA 1.545 55.675 54.000 0.217 0.000 0.833 102 D CB -0.861 40.118 40.800 0.299 0.000 0.954 102 D HN 0.427 nan 8.370 nan 0.000 0.455 103 F N 0.791 120.401 119.950 -0.567 0.000 2.046 103 F HA -0.232 4.275 4.527 -0.033 0.000 0.297 103 F C 2.062 177.253 175.800 -1.015 0.000 1.123 103 F CA 1.367 58.587 58.000 -1.300 0.000 1.199 103 F CB -0.670 37.637 39.000 -1.155 0.000 0.972 103 F HN -0.151 nan 8.300 nan 0.000 0.474 104 F N -0.429 119.045 119.950 -0.794 0.000 2.216 104 F HA -0.213 4.295 4.527 -0.032 0.000 0.300 104 F C 2.477 177.876 175.800 -0.668 0.000 1.085 104 F CA 1.727 59.243 58.000 -0.806 0.000 1.326 104 F CB -1.003 37.734 39.000 -0.437 0.000 1.027 104 F HN 0.272 nan 8.300 nan 0.000 0.497 105 W N 0.921 121.893 121.300 -0.548 0.000 2.408 105 W HA -0.162 4.478 4.660 -0.033 0.000 0.311 105 W C 1.974 178.266 176.519 -0.378 0.000 1.190 105 W CA 1.286 58.392 57.345 -0.400 0.000 1.321 105 W CB -0.290 29.010 29.460 -0.266 0.000 1.143 105 W HN 0.015 nan 8.180 nan 0.000 0.501 106 Q N 0.238 119.768 119.800 -0.449 0.000 2.079 106 Q HA -0.139 4.181 4.340 -0.033 0.000 0.200 106 Q C 2.379 178.000 176.000 -0.632 0.000 0.974 106 Q CA 1.760 57.286 55.803 -0.460 0.000 0.840 106 Q CB -0.661 27.931 28.738 -0.243 0.000 0.898 106 Q HN 0.315 nan 8.270 nan 0.000 0.430 107 A N -0.037 122.123 122.820 -1.101 0.000 1.874 107 A HA -0.048 4.252 4.320 -0.033 0.000 0.214 107 A C 1.122 177.969 177.584 -1.228 0.000 1.189 107 A CA 1.061 52.295 52.037 -1.339 0.000 0.615 107 A CB -0.073 17.422 19.000 -2.508 0.000 0.830 107 A HN 0.299 nan 8.150 nan 0.000 0.443 108 F N -1.596 117.835 119.950 -0.865 0.000 2.798 108 F HA 0.317 4.824 4.527 -0.033 0.000 0.328 108 F C 0.393 175.894 175.800 -0.498 0.000 1.098 108 F CA -0.527 56.958 58.000 -0.859 0.000 1.172 108 F CB -0.103 38.062 39.000 -1.393 0.000 1.072 108 F HN 0.096 nan 8.300 nan 0.000 0.555 109 K N 0.814 120.928 120.400 -0.476 0.000 3.071 109 K HA -0.265 4.035 4.320 -0.033 0.000 0.265 109 K C 0.402 176.885 176.600 -0.195 0.000 1.060 109 K CA 0.451 56.353 56.287 -0.642 0.000 0.767 109 K CB -1.027 31.191 32.500 -0.470 0.000 1.241 109 K HN 0.331 nan 8.250 nan 0.000 0.486 110 R N 1.568 122.050 120.500 -0.030 0.000 2.368 110 R HA 0.202 4.523 4.340 -0.033 0.000 0.302 110 R C -0.426 175.984 176.300 0.183 0.000 1.002 110 R CA -0.590 55.577 56.100 0.110 0.000 0.929 110 R CB 0.694 31.031 30.300 0.062 0.000 1.073 110 R HN 0.085 nan 8.270 nan 0.000 0.464 111 N N 2.314 121.112 118.700 0.162 0.000 2.767 111 N HA 0.095 4.815 4.740 -0.033 0.000 0.238 111 N C -1.204 174.299 175.510 -0.011 0.000 1.083 111 N CA 0.500 53.594 53.050 0.073 0.000 0.964 111 N CB 0.305 38.877 38.487 0.142 0.000 1.252 111 N HN 0.767 nan 8.380 nan 0.000 0.512 112 S N 1.503 117.082 115.700 -0.202 0.000 3.697 112 S HA -0.209 4.242 4.470 -0.033 0.000 0.638 112 S C 1.194 175.669 174.600 -0.209 0.000 2.176 112 S CA 0.292 58.442 58.200 -0.084 0.000 2.349 112 S CB -0.971 62.327 63.200 0.164 0.000 0.329 112 S HN 0.480 nan 8.310 nan 0.000 1.794 113 L N 1.083 122.186 121.223 -0.200 0.000 2.083 113 L HA -0.097 4.224 4.340 -0.033 0.000 0.209 113 L C 1.883 178.619 176.870 -0.224 0.000 1.083 113 L CA 2.056 56.700 54.840 -0.328 0.000 0.752 113 L CB -0.688 41.185 42.059 -0.311 0.000 0.899 113 L HN 0.806 nan 8.230 nan 0.000 0.433 114 D N -2.757 117.586 120.400 -0.096 0.000 2.363 114 D HA -0.067 4.553 4.640 -0.033 0.000 0.214 114 D C 0.624 176.911 176.300 -0.021 0.000 1.093 114 D CA -0.201 53.774 54.000 -0.041 0.000 0.837 114 D CB -0.369 40.439 40.800 0.014 0.000 0.948 114 D HN 0.050 nan 8.370 nan 0.000 0.507 115 N N 0.318 119.002 118.700 -0.027 0.000 2.708 115 N HA -0.176 4.545 4.740 -0.033 0.000 0.251 115 N C -0.255 175.280 175.510 0.043 0.000 1.123 115 N CA 0.661 53.724 53.050 0.022 0.000 0.739 115 N CB -0.732 37.777 38.487 0.037 0.000 1.113 115 N HN 0.375 nan 8.380 nan 0.000 0.561 116 Q N -1.194 118.629 119.800 0.038 0.000 2.112 116 Q HA 0.336 4.656 4.340 -0.033 0.000 0.222 116 Q C 1.093 177.123 176.000 0.050 0.000 0.798 116 Q CA 0.495 56.324 55.803 0.044 0.000 1.060 116 Q CB 0.178 28.939 28.738 0.037 0.000 1.184 116 Q HN 0.436 nan 8.270 nan 0.000 0.475 117 G N 1.950 110.790 108.800 0.066 0.000 2.176 117 G HA2 -0.293 3.648 3.960 -0.033 0.000 0.252 117 G HA3 -0.293 3.648 3.960 -0.033 0.000 0.252 117 G C 0.022 174.966 174.900 0.074 0.000 1.024 117 G CA 0.215 45.364 45.100 0.082 0.000 0.755 117 G HN 0.325 nan 8.290 nan 0.000 0.507 118 L N 1.380 122.649 121.223 0.077 0.000 2.667 118 L HA 0.345 4.665 4.340 -0.033 0.000 0.278 118 L C -1.360 175.564 176.870 0.090 0.000 1.217 118 L CA -0.657 54.234 54.840 0.085 0.000 0.935 118 L CB 0.167 42.289 42.059 0.105 0.000 1.193 118 L HN 0.050 nan 8.230 nan 0.000 0.493 119 P HA 0.090 nan 4.420 nan 0.000 0.268 119 P C -0.977 176.385 177.300 0.104 0.000 1.205 119 P CA 0.037 63.172 63.100 0.060 0.000 0.771 119 P CB 0.410 32.140 31.700 0.051 0.000 0.858 120 L N 2.976 124.254 121.223 0.091 0.000 2.259 120 L HA 0.298 4.619 4.340 -0.033 0.000 0.288 120 L C 0.382 177.341 176.870 0.149 0.000 1.051 120 L CA -0.054 54.869 54.840 0.138 0.000 0.824 120 L CB 0.351 42.475 42.059 0.109 0.000 1.206 120 L HN 0.278 nan 8.230 nan 0.000 0.429 121 T N 1.987 116.654 114.554 0.188 0.000 2.824 121 T HA 0.672 5.002 4.350 -0.033 0.000 0.280 121 T C 0.257 175.070 174.700 0.189 0.000 0.995 121 T CA -0.580 61.634 62.100 0.189 0.000 1.009 121 T CB 1.840 70.784 68.868 0.126 0.000 0.955 121 T HN 0.738 nan 8.240 nan 0.000 0.452 122 G N 0.949 109.891 108.800 0.236 0.000 2.682 122 G HA2 0.567 4.507 3.960 -0.033 0.000 0.300 122 G HA3 0.567 4.507 3.960 -0.033 0.000 0.300 122 G C -1.123 173.927 174.900 0.250 0.000 1.391 122 G CA -0.598 44.650 45.100 0.247 0.000 0.990 122 G HN 0.612 nan 8.290 nan 0.000 0.501 123 S N 0.088 115.878 115.700 0.150 0.000 2.478 123 S HA 0.675 5.125 4.470 -0.033 0.000 0.312 123 S C 0.365 175.077 174.600 0.186 0.000 1.094 123 S CA -0.646 57.641 58.200 0.145 0.000 1.081 123 S CB 1.523 64.735 63.200 0.021 0.000 1.007 123 S HN 1.186 nan 8.310 nan 0.000 0.475 124 V N 0.453 120.452 119.914 0.141 0.000 3.093 124 V HA 0.639 4.739 4.120 -0.033 0.000 0.320 124 V C 0.090 176.194 176.094 0.016 0.000 1.093 124 V CA -0.742 61.564 62.300 0.011 0.000 1.016 124 V CB 0.468 32.124 31.823 -0.278 0.000 1.096 124 V HN 0.994 nan 8.190 nan 0.000 0.452 125 H N -1.423 117.745 119.070 0.163 0.000 2.692 125 H HA -0.222 4.314 4.556 -0.034 0.000 0.316 125 H C -0.560 174.835 175.328 0.113 0.000 1.176 125 H CA 1.213 57.337 56.048 0.126 0.000 1.142 125 H CB -1.909 27.902 29.762 0.082 0.000 1.475 125 H HN 0.922 nan 8.280 nan 0.000 0.423 126 Y N 1.499 121.823 120.300 0.040 0.000 2.393 126 Y HA 0.389 4.916 4.550 -0.040 0.000 0.338 126 Y C 1.302 177.116 175.900 -0.145 0.000 1.029 126 Y CA 1.332 59.365 58.100 -0.112 0.000 1.239 126 Y CB 0.466 38.764 38.460 -0.269 0.000 1.170 126 Y HN 0.718 nan 8.280 nan 0.000 0.515 127 G N 5.022 113.519 108.800 -0.505 0.000 2.750 127 G HA2 -0.248 3.693 3.960 -0.033 0.000 0.228 127 G HA3 -0.248 3.693 3.960 -0.033 0.000 0.228 127 G C -1.146 173.719 174.900 -0.059 0.000 1.367 127 G CA -0.434 44.452 45.100 -0.355 0.000 0.871 127 G HN 0.738 nan 8.290 nan 0.000 0.560 128 K N 0.921 121.326 120.400 0.009 0.000 2.339 128 K HA 0.494 4.794 4.320 -0.033 0.000 0.264 128 K C 0.227 176.911 176.600 0.140 0.000 0.986 128 K CA -0.212 56.113 56.287 0.063 0.000 0.866 128 K CB 1.232 33.744 32.500 0.020 0.000 1.103 128 K HN 0.676 nan 8.250 nan 0.000 0.441 129 E N 1.409 121.707 120.200 0.163 0.000 2.269 129 E HA -0.296 4.035 4.350 -0.033 0.000 0.223 129 E C -1.040 175.692 176.600 0.220 0.000 1.244 129 E CA 0.512 57.027 56.400 0.191 0.000 0.713 129 E CB -1.017 28.775 29.700 0.155 0.000 1.178 129 E HN 0.454 nan 8.360 nan 0.000 0.370 130 Y N 1.214 121.575 120.300 0.101 0.000 2.436 130 Y HA 0.012 4.540 4.550 -0.036 0.000 0.336 130 Y C 1.017 176.915 175.900 -0.003 0.000 1.049 130 Y CA 0.105 58.238 58.100 0.055 0.000 1.294 130 Y CB 0.623 39.119 38.460 0.060 0.000 1.179 130 Y HN 0.046 nan 8.280 nan 0.000 0.520 131 Q N 5.588 125.163 119.800 -0.375 0.000 2.620 131 Q HA 0.180 4.501 4.340 -0.033 0.000 0.333 131 Q C -0.709 174.800 176.000 -0.819 0.000 1.017 131 Q CA 0.061 55.704 55.803 -0.266 0.000 0.962 131 Q CB -0.374 28.391 28.738 0.044 0.000 1.297 131 Q HN 0.658 nan 8.270 nan 0.000 0.419 132 N N -0.292 117.643 118.700 -1.276 0.000 3.185 132 N HA 0.594 5.314 4.740 -0.033 0.000 0.238 132 N C -1.942 173.083 175.510 -0.808 0.000 1.451 132 N CA -0.301 52.065 53.050 -1.140 0.000 0.888 132 N CB 1.837 40.037 38.487 -0.478 0.000 1.413 132 N HN 0.124 nan 8.380 nan 0.000 0.511 133 A N 0.403 123.032 122.820 -0.319 0.000 2.539 133 A HA 0.853 5.154 4.320 -0.033 0.000 0.296 133 A C -1.687 175.947 177.584 0.083 0.000 1.073 133 A CA -0.547 51.439 52.037 -0.084 0.000 0.700 133 A CB 0.929 19.990 19.000 0.101 0.000 1.296 133 A HN 0.572 nan 8.150 nan 0.000 0.405 134 F N -1.340 118.510 119.950 -0.168 0.000 2.678 134 F HA 0.703 5.211 4.527 -0.031 0.000 0.308 134 F C -1.205 174.566 175.800 -0.048 0.000 1.118 134 F CA -1.283 56.677 58.000 -0.068 0.000 0.959 134 F CB 1.117 40.069 39.000 -0.080 0.000 1.305 134 F HN 0.791 nan 8.300 nan 0.000 0.443 135 W N 5.509 126.857 121.300 0.081 0.000 2.361 135 W HA 0.309 4.954 4.660 -0.025 0.000 0.309 135 W C -0.612 175.982 176.519 0.124 0.000 1.122 135 W CA -0.634 56.724 57.345 0.020 0.000 1.208 135 W CB 1.794 31.297 29.460 0.072 0.000 1.246 135 W HN 0.863 nan 8.180 nan 0.000 0.490 136 N N 3.928 122.301 118.700 -0.545 0.000 2.235 136 N HA 0.162 4.882 4.740 -0.033 0.000 0.209 136 N C 1.032 176.195 175.510 -0.579 0.000 1.122 136 N CA 0.480 53.316 53.050 -0.355 0.000 0.845 136 N CB 0.445 38.864 38.487 -0.113 0.000 1.004 136 N HN 0.778 nan 8.380 nan 0.000 0.499 137 G N 0.796 108.922 108.800 -1.124 0.000 2.279 137 G HA2 -0.343 3.597 3.960 -0.033 0.000 0.223 137 G HA3 -0.343 3.597 3.960 -0.033 0.000 0.223 137 G C 0.747 175.277 174.900 -0.617 0.000 1.015 137 G CA 0.508 45.261 45.100 -0.578 0.000 0.621 137 G HN 0.592 nan 8.290 nan 0.000 0.506 138 Q N -0.413 118.836 119.800 -0.918 0.000 2.254 138 Q HA 0.398 4.718 4.340 -0.033 0.000 0.259 138 Q C 0.713 176.314 176.000 -0.665 0.000 0.815 138 Q CA 0.697 56.157 55.803 -0.572 0.000 0.961 138 Q CB 0.321 28.892 28.738 -0.279 0.000 1.140 138 Q HN 0.808 nan 8.270 nan 0.000 0.502 139 Q N -0.213 119.003 119.800 -0.973 0.000 2.590 139 Q HA 0.531 4.851 4.340 -0.033 0.000 0.295 139 Q C -1.189 174.597 176.000 -0.356 0.000 0.973 139 Q CA -1.139 54.398 55.803 -0.444 0.000 0.768 139 Q CB 1.254 29.837 28.738 -0.257 0.000 1.479 139 Q HN -0.071 nan 8.270 nan 0.000 0.419 140 M N 1.602 121.180 119.600 -0.036 0.000 2.249 140 M HA 0.495 4.956 4.480 -0.033 0.000 0.351 140 M C -0.964 174.968 176.300 -0.612 0.000 1.180 140 M CA -0.642 54.501 55.300 -0.261 0.000 1.127 140 M CB 1.369 33.861 32.600 -0.180 0.000 1.546 140 M HN 0.604 nan 8.290 nan 0.000 0.461 141 V N 4.339 123.616 119.914 -1.061 0.000 2.577 141 V HA 0.524 4.625 4.120 -0.033 0.000 0.303 141 V C -1.123 174.335 176.094 -1.060 0.000 1.042 141 V CA -0.661 60.959 62.300 -1.134 0.000 0.872 141 V CB 1.876 32.616 31.823 -1.805 0.000 0.998 141 V HN 0.633 nan 8.190 nan 0.000 0.423 142 F N 2.116 121.889 119.950 -0.295 0.000 2.493 142 F HA 0.750 5.259 4.527 -0.030 0.000 0.329 142 F C 0.911 176.726 175.800 0.025 0.000 1.126 142 F CA -0.507 57.446 58.000 -0.078 0.000 0.937 142 F CB 1.951 40.955 39.000 0.007 0.000 1.146 142 F HN 0.610 nan 8.300 nan 0.000 0.442 143 G N 1.224 110.189 108.800 0.275 0.000 2.537 143 G HA2 0.169 4.110 3.960 -0.033 0.000 0.273 143 G HA3 0.169 4.110 3.960 -0.033 0.000 0.273 143 G C 0.224 175.363 174.900 0.400 0.000 1.189 143 G CA -0.488 44.820 45.100 0.348 0.000 0.881 143 G HN 0.642 nan 8.290 nan 0.000 0.535 144 D N -0.040 120.584 120.400 0.372 0.000 2.348 144 D HA 0.165 4.785 4.640 -0.033 0.000 0.211 144 D C 1.736 178.266 176.300 0.383 0.000 0.998 144 D CA 1.253 55.464 54.000 0.353 0.000 0.873 144 D CB 0.210 41.192 40.800 0.304 0.000 0.925 144 D HN 0.861 nan 8.370 nan 0.000 0.524 145 G N 2.142 111.219 108.800 0.461 0.000 2.804 145 G HA2 -0.258 3.683 3.960 -0.033 0.000 0.230 145 G HA3 -0.258 3.683 3.960 -0.033 0.000 0.230 145 G C 0.267 175.349 174.900 0.303 0.000 1.386 145 G CA 0.263 45.652 45.100 0.481 0.000 0.875 145 G HN 0.251 nan 8.290 nan 0.000 0.557 146 D N -0.897 119.663 120.400 0.266 0.000 2.417 146 D HA 0.350 4.970 4.640 -0.033 0.000 0.207 146 D C 1.868 178.238 176.300 0.115 0.000 1.075 146 D CA 1.305 55.404 54.000 0.166 0.000 0.851 146 D CB -0.129 40.752 40.800 0.135 0.000 0.976 146 D HN 2.273 nan 8.370 nan 0.000 0.505 147 G N 0.875 109.745 108.800 0.117 0.000 2.205 147 G HA2 -0.353 3.587 3.960 -0.033 0.000 0.261 147 G HA3 -0.353 3.587 3.960 -0.033 0.000 0.261 147 G C 0.968 175.886 174.900 0.030 0.000 0.980 147 G CA 0.614 45.757 45.100 0.071 0.000 0.632 147 G HN 0.474 nan 8.290 nan 0.000 0.533 148 E N -0.852 119.356 120.200 0.012 0.000 2.332 148 E HA 0.374 4.705 4.350 -0.033 0.000 0.202 148 E C 2.285 178.828 176.600 -0.095 0.000 0.877 148 E CA 0.499 56.882 56.400 -0.028 0.000 0.979 148 E CB 0.402 30.091 29.700 -0.018 0.000 0.969 148 E HN 0.549 nan 8.360 nan 0.000 0.495 149 I N -0.477 119.998 120.570 -0.157 0.000 3.443 149 I HA 0.103 4.253 4.170 -0.033 0.000 0.277 149 I C -0.057 175.756 176.117 -0.505 0.000 1.169 149 I CA 0.236 61.293 61.300 -0.405 0.000 1.419 149 I CB 0.626 38.274 38.000 -0.587 0.000 1.331 149 I HN -0.123 nan 8.210 nan 0.000 0.458 150 F N 1.254 121.212 119.950 0.012 0.000 2.532 150 F HA 0.413 4.920 4.527 -0.033 0.000 0.321 150 F C 0.306 176.089 175.800 -0.027 0.000 1.089 150 F CA -1.133 56.847 58.000 -0.032 0.000 0.926 150 F CB 0.627 39.663 39.000 0.059 0.000 1.168 150 F HN -0.134 nan 8.300 nan 0.000 0.459 151 N N 1.127 119.878 118.700 0.085 0.000 2.366 151 N HA 0.255 4.975 4.740 -0.033 0.000 0.277 151 N C -0.172 175.349 175.510 0.018 0.000 1.275 151 N CA -0.697 52.377 53.050 0.041 0.000 0.964 151 N CB 0.476 38.962 38.487 -0.001 0.000 1.167 151 N HN 0.586 nan 8.380 nan 0.000 0.568 152 R N -0.436 120.111 120.500 0.079 0.000 2.640 152 R HA 0.035 4.355 4.340 -0.033 0.000 0.270 152 R C 0.048 176.399 176.300 0.086 0.000 1.024 152 R CA 0.308 56.506 56.100 0.162 0.000 1.085 152 R CB -0.155 30.224 30.300 0.131 0.000 0.963 152 R HN 0.472 nan 8.270 nan 0.000 0.426 153 F N 0.871 120.899 119.950 0.129 0.000 2.804 153 F HA 0.005 4.516 4.527 -0.027 0.000 0.303 153 F C 1.790 177.691 175.800 0.170 0.000 1.154 153 F CA 0.745 58.848 58.000 0.172 0.000 1.401 153 F CB 0.450 39.591 39.000 0.236 0.000 1.106 153 F HN 0.740 nan 8.300 nan 0.000 0.568 154 T N -3.199 111.390 114.554 0.059 0.000 3.081 154 T HA 0.059 4.390 4.350 -0.033 0.000 0.250 154 T C 1.841 176.574 174.700 0.054 0.000 1.100 154 T CA 0.195 62.193 62.100 -0.170 0.000 1.038 154 T CB -0.290 68.329 68.868 -0.415 0.000 0.962 154 T HN 0.391 nan 8.240 nan 0.000 0.516 155 I N 1.204 121.807 120.570 0.055 0.000 2.546 155 I HA 0.229 4.379 4.170 -0.033 0.000 0.255 155 I C 1.094 177.272 176.117 0.101 0.000 1.163 155 I CA 0.252 61.605 61.300 0.088 0.000 1.457 155 I CB -0.106 37.904 38.000 0.017 0.000 1.092 155 I HN 0.327 nan 8.210 nan 0.000 0.434 156 A N 0.541 123.374 122.820 0.022 0.000 2.256 156 A HA 0.292 4.592 4.320 -0.033 0.000 0.317 156 A C 0.869 178.352 177.584 -0.168 0.000 1.318 156 A CA -0.473 51.521 52.037 -0.071 0.000 0.894 156 A CB 0.632 19.593 19.000 -0.064 0.000 1.165 156 A HN 0.390 nan 8.150 nan 0.000 0.525 157 I N 2.064 122.363 120.570 -0.452 0.000 2.264 157 I HA -0.214 3.936 4.170 -0.033 0.000 0.248 157 I C 2.099 178.050 176.117 -0.276 0.000 1.111 157 I CA 2.241 63.136 61.300 -0.675 0.000 1.382 157 I CB -0.007 37.396 38.000 -0.995 0.000 1.060 157 I HN 0.887 nan 8.210 nan 0.000 0.418 158 D N 0.193 120.482 120.400 -0.185 0.000 2.178 158 D HA -0.161 4.459 4.640 -0.033 0.000 0.202 158 D C 2.080 178.391 176.300 0.019 0.000 0.974 158 D CA 1.212 55.160 54.000 -0.086 0.000 0.841 158 D CB -0.666 40.090 40.800 -0.074 0.000 0.953 158 D HN 0.325 nan 8.370 nan 0.000 0.478 159 V N 1.056 120.985 119.914 0.024 0.000 2.453 159 V HA -0.187 3.913 4.120 -0.033 0.000 0.247 159 V C 2.932 179.145 176.094 0.199 0.000 1.048 159 V CA 0.902 63.258 62.300 0.093 0.000 1.049 159 V CB -0.155 31.705 31.823 0.062 0.000 0.672 159 V HN 0.094 nan 8.190 nan 0.000 0.457 160 V N 1.118 121.150 119.914 0.196 0.000 2.287 160 V HA -0.214 3.886 4.120 -0.033 0.000 0.248 160 V C 2.667 178.881 176.094 0.200 0.000 1.053 160 V CA 2.339 64.810 62.300 0.285 0.000 1.027 160 V CB -1.507 30.487 31.823 0.285 0.000 0.646 160 V HN 0.598 nan 8.190 nan 0.000 0.447 161 G N -1.058 107.808 108.800 0.111 0.000 2.418 161 G HA2 -0.346 3.594 3.960 -0.033 0.000 0.217 161 G HA3 -0.346 3.594 3.960 -0.033 0.000 0.217 161 G C 1.408 176.384 174.900 0.127 0.000 1.158 161 G CA 1.280 46.434 45.100 0.091 0.000 0.771 161 G HN 0.698 nan 8.290 nan 0.000 0.545 162 H N 0.928 120.026 119.070 0.046 0.000 2.289 162 H HA -0.018 4.518 4.556 -0.034 0.000 0.296 162 H C 2.723 178.051 175.328 -0.000 0.000 1.091 162 H CA 2.294 58.359 56.048 0.029 0.000 1.274 162 H CB -0.160 29.639 29.762 0.062 0.000 1.364 162 H HN 0.307 nan 8.280 nan 0.000 0.490 163 A N 0.678 123.697 122.820 0.331 0.000 1.873 163 A HA -0.097 4.203 4.320 -0.033 0.000 0.215 163 A C 2.578 180.193 177.584 0.053 0.000 1.186 163 A CA 1.483 53.720 52.037 0.335 0.000 0.616 163 A CB -0.919 18.273 19.000 0.320 0.000 0.823 163 A HN 0.492 nan 8.150 nan 0.000 0.442 164 L N -0.607 120.586 121.223 -0.049 0.000 2.079 164 L HA -0.239 4.081 4.340 -0.033 0.000 0.210 164 L C 2.996 179.602 176.870 -0.440 0.000 1.081 164 L CA 1.078 55.718 54.840 -0.333 0.000 0.752 164 L CB -0.473 41.509 42.059 -0.128 0.000 0.896 164 L HN 0.449 nan 8.230 nan 0.000 0.433 165 A N -1.330 121.363 122.820 -0.212 0.000 2.070 165 A HA -0.214 4.086 4.320 -0.033 0.000 0.220 165 A C 2.005 179.452 177.584 -0.228 0.000 1.159 165 A CA 1.135 53.078 52.037 -0.155 0.000 0.656 165 A CB -0.698 18.353 19.000 0.085 0.000 0.800 165 A HN 0.432 nan 8.150 nan 0.000 0.453 166 H N -0.458 118.481 119.070 -0.218 0.000 2.421 166 H HA -0.109 4.429 4.556 -0.031 0.000 0.298 166 H C 2.425 177.621 175.328 -0.220 0.000 1.087 166 H CA 1.273 57.236 56.048 -0.141 0.000 1.330 166 H CB -0.581 29.171 29.762 -0.016 0.000 1.388 166 H HN 0.519 nan 8.280 nan 0.000 0.526 167 G N 0.265 108.759 108.800 -0.510 0.000 2.432 167 G HA2 -0.167 3.773 3.960 -0.033 0.000 0.219 167 G HA3 -0.167 3.773 3.960 -0.033 0.000 0.219 167 G C 1.935 176.716 174.900 -0.199 0.000 1.135 167 G CA 0.961 45.835 45.100 -0.376 0.000 0.767 167 G HN 0.271 nan 8.290 nan 0.000 0.550 168 V N 0.877 120.627 119.914 -0.274 0.000 2.270 168 V HA -0.167 3.934 4.120 -0.033 0.000 0.245 168 V C 3.126 179.177 176.094 -0.071 0.000 1.043 168 V CA 2.335 64.490 62.300 -0.240 0.000 1.014 168 V CB -1.024 30.554 31.823 -0.407 0.000 0.645 168 V HN 0.362 nan 8.190 nan 0.000 0.447 169 T N -0.229 114.335 114.554 0.017 0.000 2.720 169 T HA -0.233 4.097 4.350 -0.033 0.000 0.268 169 T C 1.816 176.572 174.700 0.092 0.000 1.037 169 T CA 1.860 64.021 62.100 0.103 0.000 1.144 169 T CB -0.288 68.682 68.868 0.170 0.000 0.864 169 T HN 0.587 nan 8.240 nan 0.000 0.444 170 E N 1.189 121.448 120.200 0.097 0.000 2.118 170 E HA -0.110 4.220 4.350 -0.033 0.000 0.195 170 E C 2.421 179.064 176.600 0.071 0.000 0.992 170 E CA 1.466 57.930 56.400 0.107 0.000 0.804 170 E CB -0.110 29.683 29.700 0.154 0.000 0.741 170 E HN 0.581 nan 8.360 nan 0.000 0.458 171 S N -0.311 115.413 115.700 0.040 0.000 2.562 171 S HA 0.005 4.455 4.470 -0.033 0.000 0.221 171 S C 1.152 175.753 174.600 0.002 0.000 0.975 171 S CA 0.215 58.426 58.200 0.019 0.000 0.918 171 S CB 0.208 63.405 63.200 -0.004 0.000 0.772 171 S HN 0.061 nan 8.310 nan 0.000 0.531 172 E N 1.446 121.649 120.200 0.004 0.000 3.770 172 E HA 0.511 4.841 4.350 -0.033 0.000 0.331 172 E C 2.133 178.744 176.600 0.018 0.000 0.714 172 E CA 0.483 56.876 56.400 -0.011 0.000 1.547 172 E CB -0.851 28.819 29.700 -0.049 0.000 2.420 172 E HN 0.307 nan 8.360 nan 0.000 0.501 173 A N 0.398 123.239 122.820 0.036 0.000 2.019 173 A HA 0.051 4.351 4.320 -0.033 0.000 0.219 173 A C 1.489 179.118 177.584 0.075 0.000 1.164 173 A CA 1.872 53.944 52.037 0.058 0.000 0.644 173 A CB -0.965 18.089 19.000 0.090 0.000 0.805 173 A HN 0.606 nan 8.150 nan 0.000 0.449 174 G N -0.880 107.973 108.800 0.088 0.000 2.272 174 G HA2 -0.216 3.724 3.960 -0.033 0.000 0.280 174 G HA3 -0.216 3.724 3.960 -0.033 0.000 0.280 174 G C -0.020 174.950 174.900 0.116 0.000 1.067 174 G CA 0.230 45.388 45.100 0.098 0.000 0.902 174 G HN 0.532 nan 8.290 nan 0.000 0.500 175 L N 0.307 121.614 121.223 0.140 0.000 2.578 175 L HA 0.191 4.511 4.340 -0.033 0.000 0.279 175 L C 1.831 178.807 176.870 0.177 0.000 1.227 175 L CA -0.079 54.852 54.840 0.152 0.000 0.900 175 L CB 0.249 42.403 42.059 0.159 0.000 1.144 175 L HN 0.468 nan 8.230 nan 0.000 0.496 176 I N 0.390 121.061 120.570 0.168 0.000 2.779 176 I HA 0.008 4.159 4.170 -0.033 0.000 0.285 176 I C -0.252 176.027 176.117 0.270 0.000 1.134 176 I CA -0.325 61.095 61.300 0.199 0.000 1.398 176 I CB 0.317 38.414 38.000 0.161 0.000 1.404 176 I HN 0.396 nan 8.210 nan 0.000 0.587 177 Y N 5.629 126.010 120.300 0.134 0.000 2.767 177 Y HA 0.442 4.974 4.550 -0.030 0.000 0.354 177 Y C -1.108 174.923 175.900 0.219 0.000 1.292 177 Y CA -0.506 57.672 58.100 0.130 0.000 1.749 177 Y CB -0.188 38.323 38.460 0.085 0.000 1.841 177 Y HN 0.515 nan 8.280 nan 0.000 0.454 178 F N 2.342 122.276 119.950 -0.027 0.000 2.651 178 F HA 0.309 4.816 4.527 -0.034 0.000 0.329 178 F C -0.078 175.691 175.800 -0.052 0.000 1.186 178 F CA -1.024 56.959 58.000 -0.028 0.000 1.046 178 F CB 0.664 39.676 39.000 0.021 0.000 1.296 178 F HN 0.468 nan 8.300 nan 0.000 0.497 179 Q N 2.452 121.812 119.800 -0.734 0.000 1.795 179 Q HA -0.381 3.940 4.340 -0.033 0.000 0.404 179 Q C 0.970 176.800 176.000 -0.283 0.000 0.847 179 Q CA 1.993 57.449 55.803 -0.578 0.000 0.799 179 Q CB -0.640 27.645 28.738 -0.754 0.000 3.822 179 Q HN 0.878 nan 8.270 nan 0.000 0.742 180 Q N -0.091 119.543 119.800 -0.275 0.000 2.119 180 Q HA -0.087 4.233 4.340 -0.033 0.000 0.201 180 Q C 2.121 178.089 176.000 -0.054 0.000 0.972 180 Q CA 1.269 56.864 55.803 -0.346 0.000 0.847 180 Q CB -0.135 28.165 28.738 -0.729 0.000 0.903 180 Q HN 0.550 nan 8.270 nan 0.000 0.433 181 A N 0.763 123.573 122.820 -0.017 0.000 1.908 181 A HA -0.145 4.156 4.320 -0.033 0.000 0.218 181 A C 2.230 179.847 177.584 0.056 0.000 1.181 181 A CA 1.744 53.819 52.037 0.064 0.000 0.627 181 A CB -1.097 17.967 19.000 0.107 0.000 0.818 181 A HN 0.491 nan 8.150 nan 0.000 0.445 182 G N -0.823 107.968 108.800 -0.015 0.000 2.403 182 G HA2 0.090 4.031 3.960 -0.033 0.000 0.216 182 G HA3 0.090 4.031 3.960 -0.033 0.000 0.216 182 G C 1.725 176.531 174.900 -0.157 0.000 1.154 182 G CA 1.225 46.236 45.100 -0.147 0.000 0.784 182 G HN 0.779 nan 8.290 nan 0.000 0.538 183 A N 0.629 123.416 122.820 -0.055 0.000 1.933 183 A HA 0.075 4.376 4.320 -0.033 0.000 0.218 183 A C 2.409 180.072 177.584 0.132 0.000 1.175 183 A CA 1.225 53.313 52.037 0.085 0.000 0.628 183 A CB -0.379 18.804 19.000 0.305 0.000 0.814 183 A HN 0.357 nan 8.150 nan 0.000 0.444 184 L N -0.258 121.052 121.223 0.145 0.000 2.093 184 L HA -0.180 4.140 4.340 -0.033 0.000 0.208 184 L C 2.616 179.468 176.870 -0.030 0.000 1.085 184 L CA 1.273 56.092 54.840 -0.036 0.000 0.755 184 L CB -0.605 41.356 42.059 -0.163 0.000 0.904 184 L HN 0.501 nan 8.230 nan 0.000 0.435 185 N N 0.283 119.022 118.700 0.064 0.000 2.043 185 N HA -0.232 4.488 4.740 -0.033 0.000 0.193 185 N C 1.748 177.360 175.510 0.170 0.000 1.037 185 N CA 1.568 54.717 53.050 0.164 0.000 0.851 185 N CB 0.023 38.680 38.487 0.283 0.000 1.027 185 N HN 0.242 nan 8.380 nan 0.000 0.422 186 E N 0.405 120.706 120.200 0.169 0.000 2.085 186 E HA -0.129 4.201 4.350 -0.033 0.000 0.194 186 E C 1.934 178.584 176.600 0.084 0.000 0.994 186 E CA 0.739 57.248 56.400 0.181 0.000 0.801 186 E CB -0.586 29.186 29.700 0.120 0.000 0.743 186 E HN 0.339 nan 8.360 nan 0.000 0.453 187 S N 0.198 115.924 115.700 0.042 0.000 2.368 187 S HA -0.080 4.370 4.470 -0.033 0.000 0.224 187 S C 2.146 176.702 174.600 -0.074 0.000 1.029 187 S CA 0.623 58.825 58.200 0.004 0.000 0.988 187 S CB -0.143 63.051 63.200 -0.009 0.000 0.838 187 S HN 0.157 nan 8.310 nan 0.000 0.462 188 L N 0.868 122.045 121.223 -0.076 0.000 2.079 188 L HA -0.080 4.241 4.340 -0.033 0.000 0.210 188 L C 2.758 179.520 176.870 -0.180 0.000 1.081 188 L CA 1.306 56.063 54.840 -0.139 0.000 0.752 188 L CB -0.505 41.584 42.059 0.050 0.000 0.896 188 L HN 0.292 nan 8.230 nan 0.000 0.433 189 S N -0.636 114.931 115.700 -0.222 0.000 2.383 189 S HA -0.169 4.282 4.470 -0.033 0.000 0.227 189 S C 1.518 176.001 174.600 -0.195 0.000 1.026 189 S CA 1.194 59.132 58.200 -0.436 0.000 0.981 189 S CB -0.198 62.204 63.200 -1.330 0.000 0.818 189 S HN 0.434 nan 8.310 nan 0.000 0.472 190 D N 0.969 121.356 120.400 -0.021 0.000 2.117 190 D HA -0.043 4.577 4.640 -0.033 0.000 0.198 190 D C 2.035 178.310 176.300 -0.042 0.000 0.982 190 D CA 0.666 54.741 54.000 0.126 0.000 0.828 190 D CB -0.480 40.409 40.800 0.148 0.000 0.967 190 D HN 0.174 nan 8.370 nan 0.000 0.464 191 V N 0.713 120.478 119.914 -0.248 0.000 2.261 191 V HA -0.242 3.859 4.120 -0.033 0.000 0.246 191 V C 2.185 178.046 176.094 -0.388 0.000 1.047 191 V CA 1.409 63.373 62.300 -0.561 0.000 1.015 191 V CB -0.540 30.641 31.823 -1.071 0.000 0.642 191 V HN 0.059 nan 8.190 nan 0.000 0.446 192 F N 1.286 121.162 119.950 -0.123 0.000 2.186 192 F HA 0.054 4.561 4.527 -0.033 0.000 0.299 192 F C 2.399 178.058 175.800 -0.235 0.000 1.090 192 F CA 1.061 59.000 58.000 -0.101 0.000 1.307 192 F CB -1.519 37.575 39.000 0.158 0.000 1.019 192 F HN 0.183 nan 8.300 nan 0.000 0.489 193 G N -0.864 107.958 108.800 0.037 0.000 2.418 193 G HA2 -0.218 3.723 3.960 -0.033 0.000 0.217 193 G HA3 -0.218 3.723 3.960 -0.033 0.000 0.217 193 G C 1.895 176.722 174.900 -0.123 0.000 1.158 193 G CA 1.147 46.235 45.100 -0.020 0.000 0.771 193 G HN 0.350 nan 8.290 nan 0.000 0.545 194 S N 0.456 116.097 115.700 -0.099 0.000 2.368 194 S HA 0.000 4.451 4.470 -0.033 0.000 0.225 194 S C 2.298 176.754 174.600 -0.240 0.000 1.030 194 S CA 0.791 58.908 58.200 -0.139 0.000 0.999 194 S CB -0.242 62.938 63.200 -0.033 0.000 0.844 194 S HN 0.311 nan 8.310 nan 0.000 0.459 195 L N 1.056 122.116 121.223 -0.271 0.000 2.083 195 L HA -0.075 4.245 4.340 -0.033 0.000 0.209 195 L C 2.317 178.650 176.870 -0.896 0.000 1.083 195 L CA 0.713 55.315 54.840 -0.398 0.000 0.752 195 L CB -0.733 41.166 42.059 -0.267 0.000 0.899 195 L HN 0.193 nan 8.230 nan 0.000 0.433 196 V N 0.246 119.550 119.914 -1.016 0.000 2.287 196 V HA -0.343 3.757 4.120 -0.033 0.000 0.248 196 V C 2.611 178.483 176.094 -0.371 0.000 1.053 196 V CA 2.082 63.884 62.300 -0.830 0.000 1.027 196 V CB -0.542 30.965 31.823 -0.525 0.000 0.646 196 V HN 0.454 nan 8.190 nan 0.000 0.447 197 K N -0.292 119.932 120.400 -0.293 0.000 2.032 197 K HA -0.264 4.036 4.320 -0.033 0.000 0.209 197 K C 2.271 178.793 176.600 -0.130 0.000 1.048 197 K CA 1.997 58.176 56.287 -0.180 0.000 0.927 197 K CB -0.167 32.225 32.500 -0.180 0.000 0.712 197 K HN 0.541 nan 8.250 nan 0.000 0.441 198 Q N -0.553 119.151 119.800 -0.160 0.000 2.124 198 Q HA -0.177 4.144 4.340 -0.033 0.000 0.202 198 Q C 1.972 177.960 176.000 -0.021 0.000 0.977 198 Q CA 1.703 57.480 55.803 -0.044 0.000 0.850 198 Q CB -0.216 28.546 28.738 0.041 0.000 0.901 198 Q HN 0.353 nan 8.270 nan 0.000 0.429 199 F N 0.641 120.292 119.950 -0.498 0.000 2.102 199 F HA -0.263 4.244 4.527 -0.033 0.000 0.298 199 F C 2.270 177.871 175.800 -0.331 0.000 1.105 199 F CA 1.971 59.480 58.000 -0.818 0.000 1.239 199 F CB -0.293 38.094 39.000 -1.021 0.000 0.991 199 F HN 0.125 nan 8.300 nan 0.000 0.474 200 H N 0.330 119.205 119.070 -0.324 0.000 2.387 200 H HA -0.053 4.484 4.556 -0.032 0.000 0.299 200 H C 1.686 176.864 175.328 -0.250 0.000 1.090 200 H CA 2.291 58.162 56.048 -0.295 0.000 1.332 200 H CB -0.321 29.352 29.762 -0.149 0.000 1.386 200 H HN 0.383 nan 8.280 nan 0.000 0.516 201 L N -0.429 120.668 121.223 -0.210 0.000 2.607 201 L HA 0.115 4.435 4.340 -0.033 0.000 0.228 201 L C 0.171 176.969 176.870 -0.119 0.000 1.123 201 L CA 0.027 54.751 54.840 -0.194 0.000 0.890 201 L CB 0.220 42.212 42.059 -0.111 0.000 1.103 201 L HN 0.075 nan 8.230 nan 0.000 0.468 202 K N 0.842 121.169 120.400 -0.121 0.000 3.096 202 K HA -0.200 4.100 4.320 -0.033 0.000 0.266 202 K C -0.267 176.450 176.600 0.196 0.000 1.043 202 K CA 0.738 57.020 56.287 -0.008 0.000 0.758 202 K CB -1.907 30.575 32.500 -0.030 0.000 1.260 202 K HN 0.417 nan 8.250 nan 0.000 0.481 203 Q N 0.157 120.087 119.800 0.215 0.000 2.256 203 Q HA 0.388 4.709 4.340 -0.033 0.000 0.257 203 Q C 0.536 176.737 176.000 0.336 0.000 0.936 203 Q CA -0.408 55.521 55.803 0.209 0.000 0.903 203 Q CB 1.455 30.236 28.738 0.071 0.000 1.263 203 Q HN 0.396 nan 8.270 nan 0.000 0.440 204 T N -1.568 113.116 114.554 0.215 0.000 2.816 204 T HA 0.370 4.701 4.350 -0.033 0.000 0.282 204 T C 1.213 175.971 174.700 0.097 0.000 0.993 204 T CA -0.171 61.990 62.100 0.102 0.000 0.994 204 T CB 1.013 69.837 68.868 -0.072 0.000 1.025 204 T HN 0.638 nan 8.240 nan 0.000 0.529 205 A N 1.147 124.028 122.820 0.102 0.000 1.940 205 A HA -0.120 4.180 4.320 -0.033 0.000 0.219 205 A C 1.911 179.683 177.584 0.312 0.000 1.176 205 A CA 1.880 54.078 52.037 0.268 0.000 0.631 205 A CB -1.167 17.956 19.000 0.205 0.000 0.814 205 A HN 0.990 nan 8.150 nan 0.000 0.446 206 D N -1.354 119.135 120.400 0.148 0.000 2.371 206 D HA -0.066 4.554 4.640 -0.033 0.000 0.221 206 D C 1.445 177.826 176.300 0.135 0.000 0.986 206 D CA 0.887 54.967 54.000 0.134 0.000 0.899 206 D CB -0.046 40.781 40.800 0.046 0.000 0.902 206 D HN 0.274 nan 8.370 nan 0.000 0.530 207 K N -0.141 120.325 120.400 0.110 0.000 2.399 207 K HA 0.338 4.639 4.320 -0.033 0.000 0.196 207 K C 0.636 177.258 176.600 0.036 0.000 1.103 207 K CA 0.169 56.498 56.287 0.069 0.000 0.986 207 K CB 0.794 33.320 32.500 0.043 0.000 0.952 207 K HN 0.190 nan 8.250 nan 0.000 0.541 208 A N 2.346 125.154 122.820 -0.021 0.000 2.483 208 A HA -0.006 4.294 4.320 -0.033 0.000 0.238 208 A C 0.704 178.191 177.584 -0.163 0.000 1.070 208 A CA 0.397 52.284 52.037 -0.250 0.000 0.770 208 A CB 0.084 18.644 19.000 -0.733 0.000 1.008 208 A HN 0.351 nan 8.150 nan 0.000 0.497 209 D N -1.065 119.241 120.400 -0.156 0.000 2.234 209 D HA -0.094 4.527 4.640 -0.033 0.000 0.205 209 D C 0.280 176.654 176.300 0.123 0.000 0.962 209 D CA 0.607 54.607 54.000 -0.001 0.000 0.855 209 D CB -0.378 40.414 40.800 -0.014 0.000 0.951 209 D HN 0.716 nan 8.370 nan 0.000 0.500 210 W N 0.000 121.319 121.300 0.032 0.000 4.551 210 W HA -0.214 4.426 4.660 -0.033 0.000 0.343 210 W C -0.664 175.847 176.519 -0.014 0.000 1.269 210 W CA -0.359 56.997 57.345 0.018 0.000 0.799 210 W CB -1.995 27.456 29.460 -0.015 0.000 2.352 210 W HN 0.081 nan 8.180 nan 0.000 1.462 211 L N 1.253 122.553 121.223 0.128 0.000 2.343 211 L HA 0.494 4.814 4.340 -0.033 0.000 0.275 211 L C 0.858 177.768 176.870 0.066 0.000 1.056 211 L CA -1.278 53.615 54.840 0.088 0.000 0.804 211 L CB 0.619 42.710 42.059 0.054 0.000 1.203 211 L HN -0.207 nan 8.230 nan 0.000 0.440 212 I N 2.234 122.848 120.570 0.073 0.000 2.321 212 I HA 0.292 4.443 4.170 -0.033 0.000 0.291 212 I C 0.973 177.107 176.117 0.029 0.000 0.998 212 I CA -0.096 61.234 61.300 0.051 0.000 1.227 212 I CB 0.599 38.640 38.000 0.068 0.000 1.368 212 I HN 0.889 nan 8.210 nan 0.000 0.466 213 G N 4.718 113.517 108.800 -0.002 0.000 2.171 213 G HA2 -0.233 3.708 3.960 -0.033 0.000 0.238 213 G HA3 -0.233 3.708 3.960 -0.033 0.000 0.238 213 G C 0.265 175.158 174.900 -0.012 0.000 1.039 213 G CA -0.105 44.983 45.100 -0.020 0.000 0.759 213 G HN 0.720 nan 8.290 nan 0.000 0.501 214 E N -0.138 120.057 120.200 -0.009 0.000 2.480 214 E HA 0.386 4.716 4.350 -0.033 0.000 0.258 214 E C 1.605 178.194 176.600 -0.018 0.000 0.984 214 E CA 1.172 57.568 56.400 -0.007 0.000 0.930 214 E CB -0.212 29.482 29.700 -0.009 0.000 0.936 214 E HN 1.506 nan 8.360 nan 0.000 0.466 215 G N 3.635 112.429 108.800 -0.011 0.000 2.217 215 G HA2 -0.295 3.645 3.960 -0.033 0.000 0.246 215 G HA3 -0.295 3.645 3.960 -0.033 0.000 0.246 215 G C 0.587 175.470 174.900 -0.029 0.000 0.990 215 G CA 0.316 45.408 45.100 -0.014 0.000 0.627 215 G HN 0.560 nan 8.290 nan 0.000 0.522 216 L N 0.847 122.042 121.223 -0.047 0.000 2.209 216 L HA 0.503 4.824 4.340 -0.033 0.000 0.207 216 L C 1.423 178.289 176.870 -0.006 0.000 1.094 216 L CA 0.842 55.625 54.840 -0.096 0.000 0.790 216 L CB -0.081 41.875 42.059 -0.172 0.000 0.932 216 L HN 0.339 nan 8.230 nan 0.000 0.447 217 L N 0.948 122.184 121.223 0.022 0.000 2.367 217 L HA 0.306 4.627 4.340 -0.033 0.000 0.275 217 L C 0.767 177.624 176.870 -0.020 0.000 1.129 217 L CA -0.326 54.519 54.840 0.010 0.000 0.839 217 L CB 0.422 42.472 42.059 -0.015 0.000 1.133 217 L HN 0.150 nan 8.230 nan 0.000 0.453 218 A N 4.245 127.035 122.820 -0.049 0.000 2.406 218 A HA 0.123 4.423 4.320 -0.033 0.000 0.243 218 A C 0.278 177.841 177.584 -0.035 0.000 1.082 218 A CA -0.298 51.717 52.037 -0.037 0.000 0.786 218 A CB 0.197 19.168 19.000 -0.049 0.000 1.029 218 A HN 0.782 nan 8.150 nan 0.000 0.495 219 K N 0.138 120.526 120.400 -0.019 0.000 2.489 219 K HA 0.297 4.597 4.320 -0.033 0.000 0.278 219 K C 1.206 177.793 176.600 -0.022 0.000 1.000 219 K CA 1.204 57.482 56.287 -0.015 0.000 1.012 219 K CB -0.117 32.380 32.500 -0.006 0.000 0.903 219 K HN 1.508 nan 8.250 nan 0.000 0.485 220 G N 3.706 112.495 108.800 -0.019 0.000 2.313 220 G HA2 -0.207 3.734 3.960 -0.033 0.000 0.215 220 G HA3 -0.207 3.734 3.960 -0.033 0.000 0.215 220 G C 0.055 174.939 174.900 -0.028 0.000 1.023 220 G CA -0.119 44.968 45.100 -0.021 0.000 0.626 220 G HN 0.532 nan 8.290 nan 0.000 0.503 221 I N 2.058 122.602 120.570 -0.043 0.000 2.556 221 I HA 0.165 4.315 4.170 -0.033 0.000 0.284 221 I C 0.542 176.649 176.117 -0.017 0.000 1.114 221 I CA -0.451 60.817 61.300 -0.053 0.000 1.418 221 I CB 0.805 38.743 38.000 -0.103 0.000 1.394 221 I HN 0.242 nan 8.210 nan 0.000 0.552 222 N N 5.179 123.880 118.700 0.003 0.000 2.739 222 N HA 0.439 5.160 4.740 -0.033 0.000 0.266 222 N C -0.243 175.309 175.510 0.071 0.000 1.168 222 N CA 0.041 53.109 53.050 0.030 0.000 1.055 222 N CB 0.149 38.654 38.487 0.029 0.000 1.393 222 N HN 0.860 nan 8.380 nan 0.000 0.514 223 G N 0.953 109.794 108.800 0.068 0.000 2.601 223 G HA2 0.187 4.127 3.960 -0.033 0.000 0.291 223 G HA3 0.187 4.127 3.960 -0.033 0.000 0.291 223 G C -0.059 174.888 174.900 0.079 0.000 1.456 223 G CA -0.607 44.563 45.100 0.118 0.000 0.804 223 G HN 0.301 nan 8.290 nan 0.000 0.499 224 K N -0.644 119.811 120.400 0.092 0.000 2.284 224 K HA 0.412 4.712 4.320 -0.033 0.000 0.198 224 K C 1.107 177.747 176.600 0.066 0.000 1.048 224 K CA 0.769 57.094 56.287 0.064 0.000 0.987 224 K CB 0.759 33.293 32.500 0.057 0.000 0.800 224 K HN 0.848 nan 8.250 nan 0.000 0.486 225 G N -0.388 108.474 108.800 0.102 0.000 2.341 225 G HA2 0.136 4.077 3.960 -0.033 0.000 0.299 225 G HA3 0.136 4.077 3.960 -0.033 0.000 0.299 225 G C -0.091 174.902 174.900 0.154 0.000 1.274 225 G CA -0.868 44.288 45.100 0.093 0.000 0.853 225 G HN -0.058 nan 8.290 nan 0.000 0.493 226 L N -0.645 120.652 121.223 0.123 0.000 2.072 226 L HA 0.275 4.596 4.340 -0.033 0.000 0.205 226 L C 1.467 178.496 176.870 0.265 0.000 1.079 226 L CA 1.068 56.006 54.840 0.164 0.000 0.752 226 L CB -0.171 41.934 42.059 0.076 0.000 0.906 226 L HN 0.305 nan 8.230 nan 0.000 0.436 227 R N -1.506 119.101 120.500 0.177 0.000 2.739 227 R HA 0.379 4.700 4.340 -0.033 0.000 0.271 227 R C -1.109 175.254 176.300 0.105 0.000 1.010 227 R CA -0.436 55.754 56.100 0.150 0.000 0.897 227 R CB 2.235 32.619 30.300 0.141 0.000 1.236 227 R HN -0.176 nan 8.270 nan 0.000 0.466 228 S N 1.753 117.494 115.700 0.068 0.000 2.478 228 S HA 0.259 4.709 4.470 -0.033 0.000 0.312 228 S C 1.002 175.608 174.600 0.011 0.000 1.094 228 S CA -0.700 57.522 58.200 0.037 0.000 1.081 228 S CB 0.996 64.191 63.200 -0.008 0.000 1.007 228 S HN 0.589 nan 8.310 nan 0.000 0.475 229 M N 3.419 123.043 119.600 0.040 0.000 2.254 229 M HA -0.016 4.445 4.480 -0.033 0.000 0.265 229 M C 2.184 178.347 176.300 -0.228 0.000 1.066 229 M CA 1.215 56.519 55.300 0.006 0.000 1.123 229 M CB -1.483 31.233 32.600 0.195 0.000 1.388 229 M HN 0.836 nan 8.290 nan 0.000 0.425 230 S N 0.397 115.823 115.700 -0.457 0.000 2.406 230 S HA 0.213 4.663 4.470 -0.033 0.000 0.224 230 S C 1.152 175.472 174.600 -0.467 0.000 1.030 230 S CA 0.457 58.070 58.200 -0.979 0.000 0.958 230 S CB -0.092 62.281 63.200 -1.379 0.000 0.811 230 S HN 0.372 nan 8.310 nan 0.000 0.489 231 A N 2.376 125.040 122.820 -0.260 0.000 3.159 231 A HA 0.677 4.977 4.320 -0.033 0.000 0.330 231 A C -3.097 174.434 177.584 -0.088 0.000 1.032 231 A CA -1.593 50.356 52.037 -0.147 0.000 0.841 231 A CB 0.352 19.279 19.000 -0.122 0.000 1.093 231 A HN 0.262 nan 8.150 nan 0.000 0.478 232 P HA 0.309 nan 4.420 nan 0.000 0.266 232 P C 1.197 178.470 177.300 -0.045 0.000 1.195 232 P CA 2.023 65.101 63.100 -0.036 0.000 0.768 232 P CB 0.854 32.545 31.700 -0.015 0.000 0.838 233 G N 1.839 110.605 108.800 -0.056 0.000 2.175 233 G HA2 -0.254 3.686 3.960 -0.033 0.000 0.244 233 G HA3 -0.254 3.686 3.960 -0.033 0.000 0.244 233 G C 0.702 175.529 174.900 -0.121 0.000 0.982 233 G CA 0.493 45.536 45.100 -0.095 0.000 0.641 233 G HN 0.685 nan 8.290 nan 0.000 0.527 234 T N -2.701 111.798 114.554 -0.091 0.000 3.054 234 T HA 0.665 4.995 4.350 -0.033 0.000 0.255 234 T C 2.125 176.792 174.700 -0.054 0.000 1.035 234 T CA 1.224 63.279 62.100 -0.075 0.000 0.941 234 T CB 0.659 69.496 68.868 -0.051 0.000 1.026 234 T HN 1.257 nan 8.240 nan 0.000 0.533 235 A N 1.099 123.888 122.820 -0.052 0.000 1.970 235 A HA 0.424 4.725 4.320 -0.033 0.000 0.216 235 A C 0.652 178.332 177.584 0.159 0.000 1.170 235 A CA 0.439 52.512 52.037 0.061 0.000 0.645 235 A CB -0.458 18.627 19.000 0.142 0.000 0.816 235 A HN 0.900 nan 8.150 nan 0.000 0.447 236 Y N -4.100 116.214 120.300 0.023 0.000 2.609 236 Y HA 0.661 5.191 4.550 -0.032 0.000 0.336 236 Y C -1.673 174.232 175.900 0.008 0.000 1.129 236 Y CA -1.800 56.309 58.100 0.016 0.000 1.040 236 Y CB 1.023 39.499 38.460 0.026 0.000 1.310 236 Y HN -0.053 nan 8.280 nan 0.000 0.460 237 D N 1.415 121.912 120.400 0.162 0.000 2.474 237 D HA 0.210 4.830 4.640 -0.033 0.000 0.234 237 D C -2.253 174.098 176.300 0.085 0.000 1.323 237 D CA 0.057 54.098 54.000 0.069 0.000 0.915 237 D CB 0.752 41.550 40.800 -0.002 0.000 1.487 237 D HN 0.813 nan 8.370 nan 0.000 0.524 238 D N 2.125 122.593 120.400 0.113 0.000 2.738 238 D HA 0.460 5.080 4.640 -0.033 0.000 0.237 238 D C -1.749 174.557 176.300 0.010 0.000 1.123 238 D CA -2.075 51.956 54.000 0.052 0.000 0.856 238 D CB 2.461 43.285 40.800 0.040 0.000 1.552 238 D HN -0.048 nan 8.370 nan 0.000 0.480 239 P HA -0.110 nan 4.420 nan 0.000 0.216 239 P C 1.012 178.269 177.300 -0.071 0.000 1.150 239 P CA 0.605 63.686 63.100 -0.031 0.000 0.837 239 P CB 0.285 31.984 31.700 -0.003 0.000 0.786 240 L N -1.480 119.714 121.223 -0.049 0.000 2.013 240 L HA -0.017 4.303 4.340 -0.033 0.000 0.204 240 L C 2.418 179.237 176.870 -0.085 0.000 1.081 240 L CA 1.603 56.412 54.840 -0.051 0.000 0.751 240 L CB -1.682 40.344 42.059 -0.054 0.000 0.901 240 L HN -0.112 nan 8.230 nan 0.000 0.440 241 L N -1.201 119.977 121.223 -0.075 0.000 2.362 241 L HA 0.071 4.391 4.340 -0.033 0.000 0.219 241 L C 1.220 178.143 176.870 0.089 0.000 1.134 241 L CA 0.596 55.400 54.840 -0.061 0.000 0.807 241 L CB -0.706 41.225 42.059 -0.213 0.000 0.927 241 L HN 0.576 nan 8.230 nan 0.000 0.447 242 G N 0.184 109.024 108.800 0.066 0.000 2.568 242 G HA2 -0.242 3.699 3.960 -0.033 0.000 0.222 242 G HA3 -0.242 3.699 3.960 -0.033 0.000 0.222 242 G C -0.500 174.521 174.900 0.201 0.000 1.321 242 G CA -0.489 44.665 45.100 0.090 0.000 0.893 242 G HN 0.061 nan 8.290 nan 0.000 0.569 243 K N 0.748 121.189 120.400 0.069 0.000 2.244 243 K HA 0.403 4.703 4.320 -0.033 0.000 0.260 243 K C -0.603 175.793 176.600 -0.338 0.000 0.951 243 K CA -0.599 55.614 56.287 -0.123 0.000 0.826 243 K CB 1.477 33.920 32.500 -0.095 0.000 1.108 243 K HN 0.626 nan 8.250 nan 0.000 0.433 244 D N 5.909 125.783 120.400 -0.878 0.000 2.554 244 D HA -0.052 4.569 4.640 -0.033 0.000 0.251 244 D C -1.487 174.641 176.300 -0.287 0.000 1.213 244 D CA -1.151 52.354 54.000 -0.825 0.000 0.900 244 D CB 0.982 41.310 40.800 -0.786 0.000 1.135 244 D HN 0.283 nan 8.370 nan 0.000 0.522 245 P HA -0.046 nan 4.420 nan 0.000 0.249 245 P C -0.046 177.211 177.300 -0.071 0.000 1.229 245 P CA 0.186 63.225 63.100 -0.102 0.000 0.788 245 P CB 0.318 31.939 31.700 -0.132 0.000 1.072 246 Q N 2.301 122.077 119.800 -0.039 0.000 2.289 246 Q HA 0.159 4.479 4.340 -0.033 0.000 0.273 246 Q C -1.932 174.057 176.000 -0.018 0.000 1.029 246 Q CA -1.566 54.232 55.803 -0.007 0.000 0.896 246 Q CB 0.097 28.853 28.738 0.030 0.000 1.182 246 Q HN 0.285 nan 8.270 nan 0.000 0.385 247 P HA 0.030 nan 4.420 nan 0.000 0.274 247 P C -0.693 176.622 177.300 0.025 0.000 1.237 247 P CA 0.022 63.129 63.100 0.010 0.000 0.793 247 P CB 1.012 32.730 31.700 0.030 0.000 0.977 248 A N 1.051 123.883 122.820 0.019 0.000 2.303 248 A HA 0.279 4.580 4.320 -0.033 0.000 0.217 248 A C 0.820 178.423 177.584 0.032 0.000 1.205 248 A CA 0.641 52.685 52.037 0.012 0.000 0.875 248 A CB -0.314 18.679 19.000 -0.011 0.000 0.910 248 A HN 0.689 nan 8.150 nan 0.000 0.501 249 S N -2.748 112.987 115.700 0.059 0.000 2.607 249 S HA 0.501 4.952 4.470 -0.033 0.000 0.273 249 S C 0.520 175.199 174.600 0.133 0.000 1.148 249 S CA -0.539 57.709 58.200 0.079 0.000 0.833 249 S CB 0.657 63.883 63.200 0.044 0.000 1.130 249 S HN -0.094 nan 8.310 nan 0.000 0.470 250 M N 1.464 121.153 119.600 0.148 0.000 2.202 250 M HA -0.033 4.428 4.480 -0.033 0.000 0.262 250 M C 1.975 178.354 176.300 0.132 0.000 1.063 250 M CA 1.624 57.029 55.300 0.175 0.000 1.097 250 M CB -1.565 31.108 32.600 0.120 0.000 1.382 250 M HN 0.955 nan 8.290 nan 0.000 0.413 251 K N 0.224 120.673 120.400 0.081 0.000 2.113 251 K HA -0.196 4.105 4.320 -0.033 0.000 0.208 251 K C 0.419 177.066 176.600 0.080 0.000 1.047 251 K CA 1.570 57.894 56.287 0.061 0.000 0.928 251 K CB 0.067 32.588 32.500 0.035 0.000 0.716 251 K HN 0.297 nan 8.250 nan 0.000 0.446 252 D N -0.613 119.845 120.400 0.096 0.000 2.402 252 D HA -0.036 4.584 4.640 -0.033 0.000 0.216 252 D C -0.505 175.864 176.300 0.114 0.000 1.128 252 D CA -0.242 53.806 54.000 0.081 0.000 0.833 252 D CB -0.144 40.683 40.800 0.044 0.000 0.971 252 D HN 0.203 nan 8.370 nan 0.000 0.503 253 Y N 1.871 122.191 120.300 0.033 0.000 2.805 253 Y HA -0.035 4.495 4.550 -0.032 0.000 0.331 253 Y C 0.319 176.220 175.900 0.002 0.000 1.241 253 Y CA 0.197 58.319 58.100 0.037 0.000 1.546 253 Y CB 0.223 38.712 38.460 0.049 0.000 1.248 253 Y HN -0.110 nan 8.280 nan 0.000 0.559 254 I N 7.267 127.601 120.570 -0.392 0.000 2.352 254 I HA 0.075 4.225 4.170 -0.033 0.000 0.290 254 I C -0.344 175.569 176.117 -0.340 0.000 1.036 254 I CA -0.416 60.715 61.300 -0.281 0.000 1.336 254 I CB 0.723 38.577 38.000 -0.243 0.000 1.407 254 I HN 0.472 nan 8.210 nan 0.000 0.497 255 Q N 5.566 125.306 119.800 -0.100 0.000 2.421 255 Q HA 0.351 4.671 4.340 -0.033 0.000 0.242 255 Q C -0.319 175.647 176.000 -0.056 0.000 1.024 255 Q CA -0.042 55.746 55.803 -0.026 0.000 0.891 255 Q CB 1.619 30.390 28.738 0.056 0.000 1.222 255 Q HN 0.647 nan 8.270 nan 0.000 0.483 256 T N 0.607 115.109 114.554 -0.086 0.000 2.889 256 T HA 0.305 4.636 4.350 -0.033 0.000 0.315 256 T C 0.264 174.931 174.700 -0.055 0.000 1.291 256 T CA -0.518 61.543 62.100 -0.065 0.000 1.028 256 T CB 1.157 69.975 68.868 -0.083 0.000 1.235 256 T HN 0.441 nan 8.240 nan 0.000 0.491 257 K N 1.034 121.427 120.400 -0.012 0.000 2.400 257 K HA 0.179 4.479 4.320 -0.033 0.000 0.194 257 K C 0.441 177.062 176.600 0.035 0.000 1.033 257 K CA 0.186 56.486 56.287 0.022 0.000 1.021 257 K CB 0.339 32.874 32.500 0.058 0.000 0.808 257 K HN 0.597 nan 8.250 nan 0.000 0.505 258 E N 1.274 121.485 120.200 0.019 0.000 2.409 258 E HA -0.076 4.254 4.350 -0.033 0.000 0.257 258 E C -0.236 176.401 176.600 0.061 0.000 1.150 258 E CA -0.034 56.393 56.400 0.046 0.000 0.942 258 E CB 0.290 30.006 29.700 0.028 0.000 0.979 258 E HN 0.036 nan 8.360 nan 0.000 0.447 259 D N 1.613 122.091 120.400 0.131 0.000 2.723 259 D HA -0.226 4.394 4.640 -0.033 0.000 0.236 259 D C -0.850 175.520 176.300 0.117 0.000 1.138 259 D CA 0.843 54.963 54.000 0.199 0.000 0.676 259 D CB -1.496 39.460 40.800 0.260 0.000 1.069 259 D HN 0.621 nan 8.370 nan 0.000 0.430 260 N N -1.062 117.711 118.700 0.121 0.000 2.721 260 N HA -0.190 4.530 4.740 -0.033 0.000 0.249 260 N C 1.012 176.492 175.510 -0.051 0.000 1.072 260 N CA 1.975 55.094 53.050 0.114 0.000 0.710 260 N CB -1.499 37.077 38.487 0.147 0.000 0.993 260 N HN 1.209 nan 8.380 nan 0.000 0.547 261 G N -1.745 107.000 108.800 -0.091 0.000 2.137 261 G HA2 0.039 3.980 3.960 -0.033 0.000 0.237 261 G HA3 0.039 3.980 3.960 -0.033 0.000 0.237 261 G C 0.763 175.516 174.900 -0.244 0.000 1.002 261 G CA 0.768 45.716 45.100 -0.253 0.000 0.702 261 G HN 1.579 nan 8.290 nan 0.000 0.515 262 G N -2.150 106.561 108.800 -0.150 0.000 2.203 262 G HA2 0.023 3.963 3.960 -0.033 0.000 0.231 262 G HA3 0.023 3.963 3.960 -0.033 0.000 0.231 262 G C 1.654 176.478 174.900 -0.127 0.000 1.058 262 G CA 1.363 46.380 45.100 -0.138 0.000 0.781 262 G HN 2.118 nan 8.290 nan 0.000 0.496 263 V N -3.081 116.730 119.914 -0.172 0.000 2.407 263 V HA -0.111 3.989 4.120 -0.033 0.000 0.248 263 V C 2.069 178.026 176.094 -0.229 0.000 1.055 263 V CA 2.684 64.803 62.300 -0.303 0.000 1.049 263 V CB -0.732 30.682 31.823 -0.682 0.000 0.662 263 V HN 0.533 nan 8.190 nan 0.000 0.455 264 H N -0.141 118.978 119.070 0.082 0.000 2.525 264 H HA 0.320 4.856 4.556 -0.034 0.000 0.275 264 H C 2.095 177.532 175.328 0.183 0.000 0.984 264 H CA 1.240 57.397 56.048 0.182 0.000 1.264 264 H CB -0.019 29.901 29.762 0.264 0.000 1.432 264 H HN 0.350 nan 8.280 nan 0.000 0.549 265 L N 0.127 121.472 121.223 0.204 0.000 2.072 265 L HA -0.084 4.236 4.340 -0.033 0.000 0.205 265 L C 1.217 178.104 176.870 0.028 0.000 1.079 265 L CA 0.958 55.839 54.840 0.070 0.000 0.752 265 L CB -0.079 41.939 42.059 -0.068 0.000 0.906 265 L HN 0.328 nan 8.230 nan 0.000 0.436 266 N N -0.759 117.946 118.700 0.008 0.000 2.236 266 N HA -0.014 4.706 4.740 -0.033 0.000 0.196 266 N C 1.768 177.408 175.510 0.218 0.000 1.114 266 N CA 0.726 53.819 53.050 0.071 0.000 0.859 266 N CB 0.418 38.871 38.487 -0.056 0.000 0.982 266 N HN 0.243 nan 8.380 nan 0.000 0.493 267 S N -0.576 115.215 115.700 0.152 0.000 2.474 267 S HA -0.031 4.419 4.470 -0.033 0.000 0.235 267 S C 2.036 176.682 174.600 0.078 0.000 0.997 267 S CA 0.915 59.191 58.200 0.127 0.000 0.949 267 S CB -0.522 62.748 63.200 0.116 0.000 0.766 267 S HN 0.262 nan 8.310 nan 0.000 0.517 268 G N 1.892 110.741 108.800 0.081 0.000 2.448 268 G HA2 -0.040 3.901 3.960 -0.033 0.000 0.219 268 G HA3 -0.040 3.901 3.960 -0.033 0.000 0.219 268 G C 1.291 176.198 174.900 0.013 0.000 1.127 268 G CA 0.845 45.972 45.100 0.045 0.000 0.766 268 G HN 0.577 nan 8.290 nan 0.000 0.552 269 I N 1.665 122.254 120.570 0.031 0.000 2.113 269 I HA -0.105 4.045 4.170 -0.033 0.000 0.238 269 I C 0.156 176.200 176.117 -0.122 0.000 1.070 269 I CA 1.222 62.520 61.300 -0.003 0.000 1.332 269 I CB -0.825 37.246 38.000 0.119 0.000 1.044 269 I HN 0.133 nan 8.210 nan 0.000 0.402 270 P HA -0.113 nan 4.420 nan 0.000 0.218 270 P C 0.920 178.170 177.300 -0.083 0.000 1.149 270 P CA 1.521 64.519 63.100 -0.169 0.000 0.817 270 P CB -0.232 31.359 31.700 -0.181 0.000 0.785 271 N N 0.227 118.901 118.700 -0.042 0.000 2.069 271 N HA -0.163 4.558 4.740 -0.033 0.000 0.191 271 N C 1.974 177.464 175.510 -0.033 0.000 1.031 271 N CA 1.075 54.123 53.050 -0.004 0.000 0.852 271 N CB -0.837 37.665 38.487 0.024 0.000 1.018 271 N HN 0.174 nan 8.380 nan 0.000 0.423 272 R N 0.594 121.051 120.500 -0.072 0.000 2.092 272 R HA 0.024 4.344 4.340 -0.033 0.000 0.231 272 R C 1.932 178.143 176.300 -0.148 0.000 1.119 272 R CA 1.172 57.222 56.100 -0.083 0.000 0.970 272 R CB -0.155 30.103 30.300 -0.069 0.000 0.864 272 R HN 0.183 nan 8.270 nan 0.000 0.440 273 A N 0.491 123.148 122.820 -0.270 0.000 1.908 273 A HA -0.209 4.092 4.320 -0.033 0.000 0.218 273 A C 1.947 179.266 177.584 -0.440 0.000 1.181 273 A CA 1.328 53.064 52.037 -0.502 0.000 0.627 273 A CB -0.763 17.524 19.000 -1.189 0.000 0.818 273 A HN 0.517 nan 8.150 nan 0.000 0.445 274 F N -0.910 118.751 119.950 -0.480 0.000 2.113 274 F HA -0.171 4.338 4.527 -0.032 0.000 0.297 274 F C 2.157 177.603 175.800 -0.591 0.000 1.103 274 F CA 1.862 59.450 58.000 -0.688 0.000 1.248 274 F CB -0.626 37.927 39.000 -0.745 0.000 0.999 274 F HN 0.405 nan 8.300 nan 0.000 0.475 275 Y N 0.679 120.624 120.300 -0.591 0.000 2.081 275 Y HA -0.305 4.226 4.550 -0.033 0.000 0.280 275 Y C 2.076 177.521 175.900 -0.759 0.000 1.163 275 Y CA 2.277 59.788 58.100 -0.981 0.000 1.135 275 Y CB -0.645 37.293 38.460 -0.871 0.000 0.970 275 Y HN 0.119 nan 8.280 nan 0.000 0.498 276 L N -0.064 120.751 121.223 -0.680 0.000 2.046 276 L HA -0.232 4.088 4.340 -0.033 0.000 0.208 276 L C 2.883 179.416 176.870 -0.562 0.000 1.077 276 L CA 1.161 55.631 54.840 -0.617 0.000 0.747 276 L CB -1.010 40.870 42.059 -0.297 0.000 0.896 276 L HN 0.415 nan 8.230 nan 0.000 0.432 277 A N 0.033 122.536 122.820 -0.528 0.000 1.883 277 A HA -0.217 4.083 4.320 -0.033 0.000 0.217 277 A C 2.522 179.801 177.584 -0.509 0.000 1.186 277 A CA 1.927 53.704 52.037 -0.433 0.000 0.624 277 A CB -0.826 17.953 19.000 -0.369 0.000 0.822 277 A HN 0.413 nan 8.150 nan 0.000 0.444 278 A N -1.221 121.152 122.820 -0.746 0.000 1.902 278 A HA -0.084 4.216 4.320 -0.033 0.000 0.217 278 A C 2.309 179.648 177.584 -0.409 0.000 1.181 278 A CA 2.323 54.014 52.037 -0.578 0.000 0.623 278 A CB -1.303 17.342 19.000 -0.592 0.000 0.818 278 A HN 0.439 nan 8.150 nan 0.000 0.443 279 T N 0.297 114.507 114.554 -0.573 0.000 2.684 279 T HA -0.059 4.271 4.350 -0.033 0.000 0.267 279 T C 2.213 176.727 174.700 -0.311 0.000 1.036 279 T CA 1.712 63.531 62.100 -0.469 0.000 1.148 279 T CB -0.457 67.963 68.868 -0.747 0.000 0.863 279 T HN 0.605 nan 8.240 nan 0.000 0.436 280 A N 0.813 123.445 122.820 -0.314 0.000 1.972 280 A HA 0.057 4.357 4.320 -0.033 0.000 0.219 280 A C 2.234 179.708 177.584 -0.184 0.000 1.169 280 A CA 1.135 53.043 52.037 -0.215 0.000 0.635 280 A CB -0.665 18.220 19.000 -0.191 0.000 0.810 280 A HN 0.493 nan 8.150 nan 0.000 0.446 281 L N -1.496 119.601 121.223 -0.211 0.000 2.270 281 L HA 0.230 4.551 4.340 -0.033 0.000 0.210 281 L C 1.519 178.280 176.870 -0.182 0.000 1.104 281 L CA 0.417 55.140 54.840 -0.195 0.000 0.804 281 L CB -0.855 41.070 42.059 -0.223 0.000 0.937 281 L HN 0.631 nan 8.230 nan 0.000 0.450 282 G N -0.562 108.133 108.800 -0.175 0.000 2.796 282 G HA2 0.077 4.017 3.960 -0.033 0.000 0.226 282 G HA3 0.077 4.017 3.960 -0.033 0.000 0.226 282 G C 0.411 175.204 174.900 -0.178 0.000 1.381 282 G CA -0.338 44.670 45.100 -0.153 0.000 0.867 282 G HN 0.779 nan 8.290 nan 0.000 0.552 283 G N -1.430 107.248 108.800 -0.203 0.000 2.601 283 G HA2 0.087 4.027 3.960 -0.033 0.000 0.261 283 G HA3 0.087 4.027 3.960 -0.033 0.000 0.261 283 G C 0.106 174.822 174.900 -0.305 0.000 1.289 283 G CA 0.702 45.611 45.100 -0.318 0.000 0.920 283 G HN 1.914 nan 8.290 nan 0.000 0.571 284 Y N 1.230 121.292 120.300 -0.397 0.000 2.402 284 Y HA 0.451 4.981 4.550 -0.032 0.000 0.333 284 Y C 1.760 177.282 175.900 -0.629 0.000 1.076 284 Y CA 0.077 57.717 58.100 -0.766 0.000 1.299 284 Y CB 0.874 38.428 38.460 -1.510 0.000 1.197 284 Y HN 0.839 nan 8.280 nan 0.000 0.517 285 A N 3.977 126.719 122.820 -0.130 0.000 2.067 285 A HA -0.179 4.121 4.320 -0.033 0.000 0.219 285 A C 1.724 179.480 177.584 0.288 0.000 1.158 285 A CA 1.254 53.363 52.037 0.119 0.000 0.661 285 A CB -1.004 18.212 19.000 0.360 0.000 0.801 285 A HN 1.052 nan 8.150 nan 0.000 0.452 286 W N -0.312 121.189 121.300 0.335 0.000 2.584 286 W HA 0.153 4.794 4.660 -0.032 0.000 0.264 286 W C 1.259 178.001 176.519 0.371 0.000 1.264 286 W CA 0.738 58.313 57.345 0.382 0.000 1.306 286 W CB -0.211 29.425 29.460 0.292 0.000 1.110 286 W HN 0.311 nan 8.180 nan 0.000 0.606 287 E N 0.914 121.114 120.200 -0.000 0.000 2.158 287 E HA -0.085 4.246 4.350 -0.033 0.000 0.191 287 E C 1.727 178.563 176.600 0.393 0.000 0.982 287 E CA 1.193 57.697 56.400 0.173 0.000 0.823 287 E CB 0.036 29.707 29.700 -0.049 0.000 0.766 287 E HN 0.402 nan 8.360 nan 0.000 0.468 288 K N -0.260 120.266 120.400 0.210 0.000 2.378 288 K HA 0.247 4.548 4.320 -0.033 0.000 0.222 288 K C 2.170 178.955 176.600 0.308 0.000 1.178 288 K CA 0.519 56.861 56.287 0.091 0.000 0.827 288 K CB -0.119 32.097 32.500 -0.472 0.000 1.412 288 K HN -0.076 nan 8.250 nan 0.000 0.443 289 A N 1.804 124.714 122.820 0.150 0.000 1.883 289 A HA -0.128 4.173 4.320 -0.033 0.000 0.217 289 A C 2.325 180.262 177.584 0.589 0.000 1.186 289 A CA 2.304 54.447 52.037 0.177 0.000 0.624 289 A CB -1.508 17.238 19.000 -0.423 0.000 0.822 289 A HN 0.452 nan 8.150 nan 0.000 0.444 290 G N -2.006 107.204 108.800 0.684 0.000 2.446 290 G HA2 -0.277 3.663 3.960 -0.033 0.000 0.217 290 G HA3 -0.277 3.663 3.960 -0.033 0.000 0.217 290 G C 1.536 176.913 174.900 0.795 0.000 1.168 290 G CA 1.292 46.909 45.100 0.861 0.000 0.771 290 G HN 0.481 nan 8.290 nan 0.000 0.551 291 Y N 0.933 121.662 120.300 0.715 0.000 2.224 291 Y HA 0.009 4.539 4.550 -0.032 0.000 0.289 291 Y C 2.745 178.904 175.900 0.432 0.000 1.146 291 Y CA 0.604 59.015 58.100 0.517 0.000 1.182 291 Y CB -0.196 38.607 38.460 0.572 0.000 0.983 291 Y HN 0.160 nan 8.280 nan 0.000 0.524 292 I N -1.871 119.146 120.570 0.744 0.000 2.179 292 I HA -0.377 3.774 4.170 -0.033 0.000 0.242 292 I C 2.383 178.813 176.117 0.521 0.000 1.088 292 I CA 1.306 62.971 61.300 0.608 0.000 1.357 292 I CB -0.516 37.892 38.000 0.680 0.000 1.051 292 I HN 0.327 nan 8.210 nan 0.000 0.409 293 W N -0.114 121.396 121.300 0.350 0.000 2.388 293 W HA -0.255 4.385 4.660 -0.034 0.000 0.294 293 W C 2.707 179.367 176.519 0.236 0.000 1.212 293 W CA 0.930 58.449 57.345 0.290 0.000 1.271 293 W CB -0.390 29.244 29.460 0.291 0.000 1.126 293 W HN 0.187 nan 8.180 nan 0.000 0.535 294 Y N 2.109 122.597 120.300 0.313 0.000 2.145 294 Y HA -0.272 4.259 4.550 -0.033 0.000 0.286 294 Y C 2.079 177.957 175.900 -0.037 0.000 1.145 294 Y CA 2.188 60.323 58.100 0.059 0.000 1.148 294 Y CB -0.777 37.311 38.460 -0.621 0.000 0.981 294 Y HN -0.201 nan 8.280 nan 0.000 0.507 295 D N -0.884 119.497 120.400 -0.032 0.000 2.149 295 D HA -0.170 4.450 4.640 -0.033 0.000 0.198 295 D C 2.111 178.030 176.300 -0.635 0.000 0.990 295 D CA 1.963 55.746 54.000 -0.362 0.000 0.839 295 D CB -0.499 40.060 40.800 -0.401 0.000 0.948 295 D HN 0.378 nan 8.370 nan 0.000 0.460 296 T N 1.083 115.359 114.554 -0.463 0.000 2.737 296 T HA -0.119 4.211 4.350 -0.033 0.000 0.265 296 T C 1.895 176.444 174.700 -0.252 0.000 1.038 296 T CA 0.479 62.322 62.100 -0.428 0.000 1.144 296 T CB -0.332 68.175 68.868 -0.601 0.000 0.866 296 T HN 0.043 nan 8.240 nan 0.000 0.434 297 L N 0.946 122.104 121.223 -0.108 0.000 2.079 297 L HA -0.030 4.291 4.340 -0.033 0.000 0.210 297 L C 2.059 178.861 176.870 -0.114 0.000 1.081 297 L CA 1.554 56.398 54.840 0.007 0.000 0.752 297 L CB -0.774 41.370 42.059 0.141 0.000 0.896 297 L HN 0.302 nan 8.230 nan 0.000 0.433 298 C N -0.204 118.934 119.300 -0.270 0.000 2.626 298 C HA 0.112 4.553 4.460 -0.033 0.000 0.266 298 C C 0.886 175.780 174.990 -0.160 0.000 1.317 298 C CA -0.784 58.076 59.018 -0.264 0.000 1.716 298 C CB -1.340 26.145 27.740 -0.426 0.000 1.819 298 C HN 0.454 nan 8.230 nan 0.000 0.578 299 D N 1.380 121.695 120.400 -0.141 0.000 2.358 299 D HA 0.007 4.627 4.640 -0.033 0.000 0.258 299 D C 0.994 177.283 176.300 -0.020 0.000 1.223 299 D CA 0.270 54.243 54.000 -0.045 0.000 0.886 299 D CB 0.710 41.527 40.800 0.029 0.000 1.120 299 D HN 0.171 nan 8.370 nan 0.000 0.482 300 K N 2.945 123.340 120.400 -0.008 0.000 2.360 300 K HA -0.069 4.232 4.320 -0.033 0.000 0.201 300 K C 1.337 177.938 176.600 0.002 0.000 1.046 300 K CA 0.462 56.747 56.287 -0.004 0.000 0.945 300 K CB -0.058 32.441 32.500 -0.003 0.000 0.750 300 K HN 0.456 nan 8.250 nan 0.000 0.464 301 A N 0.759 123.581 122.820 0.003 0.000 2.169 301 A HA 0.015 4.315 4.320 -0.033 0.000 0.212 301 A C 0.889 178.474 177.584 0.001 0.000 1.153 301 A CA -0.165 51.871 52.037 -0.001 0.000 0.756 301 A CB -0.110 18.885 19.000 -0.009 0.000 0.813 301 A HN 0.188 nan 8.150 nan 0.000 0.471 302 L N 2.120 123.346 121.223 0.004 0.000 2.433 302 L HA 0.336 4.657 4.340 -0.033 0.000 0.275 302 L C -2.444 174.448 176.870 0.038 0.000 1.128 302 L CA -1.892 52.958 54.840 0.017 0.000 0.875 302 L CB 0.215 42.285 42.059 0.018 0.000 1.171 302 L HN -0.002 nan 8.230 nan 0.000 0.463 303 P HA 0.115 nan 4.420 nan 0.000 0.272 303 P C 0.006 177.347 177.300 0.068 0.000 1.223 303 P CA -0.276 62.852 63.100 0.046 0.000 0.784 303 P CB 0.515 32.238 31.700 0.039 0.000 0.923 304 Q N 0.496 120.334 119.800 0.064 0.000 2.226 304 Q HA -0.179 4.141 4.340 -0.033 0.000 0.204 304 Q C 0.458 176.514 176.000 0.093 0.000 0.975 304 Q CA 1.337 57.188 55.803 0.079 0.000 0.866 304 Q CB -0.142 28.636 28.738 0.066 0.000 0.915 304 Q HN 0.503 nan 8.270 nan 0.000 0.440 305 D N -0.242 120.207 120.400 0.082 0.000 2.615 305 D HA 0.220 4.840 4.640 -0.033 0.000 0.236 305 D C -0.802 175.546 176.300 0.080 0.000 1.233 305 D CA -0.269 53.787 54.000 0.093 0.000 0.829 305 D CB 0.083 40.933 40.800 0.084 0.000 1.024 305 D HN 0.145 nan 8.370 nan 0.000 0.490 306 A N 1.145 124.019 122.820 0.090 0.000 2.531 306 A HA 0.342 4.643 4.320 -0.033 0.000 0.236 306 A C 0.441 178.071 177.584 0.078 0.000 1.062 306 A CA -0.184 51.908 52.037 0.091 0.000 0.760 306 A CB 0.219 19.306 19.000 0.145 0.000 0.995 306 A HN 0.477 nan 8.150 nan 0.000 0.501 307 D N 0.664 121.091 120.400 0.044 0.000 2.478 307 D HA 0.360 4.980 4.640 -0.033 0.000 0.263 307 D C 0.532 176.905 176.300 0.122 0.000 1.153 307 D CA -0.706 53.290 54.000 -0.007 0.000 1.038 307 D CB 0.003 40.748 40.800 -0.092 0.000 1.120 307 D HN 0.213 nan 8.370 nan 0.000 0.564 308 F N 0.080 119.998 119.950 -0.054 0.000 2.126 308 F HA -0.054 4.453 4.527 -0.033 0.000 0.299 308 F C 2.622 178.302 175.800 -0.199 0.000 1.096 308 F CA 1.217 59.166 58.000 -0.086 0.000 1.255 308 F CB -1.593 37.395 39.000 -0.021 0.000 0.997 308 F HN 0.541 nan 8.300 nan 0.000 0.479 309 A N -0.433 122.408 122.820 0.035 0.000 1.902 309 A HA -0.179 4.122 4.320 -0.033 0.000 0.217 309 A C 2.298 179.806 177.584 -0.127 0.000 1.181 309 A CA 2.305 54.294 52.037 -0.079 0.000 0.623 309 A CB -1.277 17.694 19.000 -0.047 0.000 0.818 309 A HN 0.369 nan 8.150 nan 0.000 0.443 310 T N -1.017 113.500 114.554 -0.061 0.000 2.737 310 T HA -0.105 4.226 4.350 -0.033 0.000 0.265 310 T C 1.626 176.268 174.700 -0.096 0.000 1.038 310 T CA 1.475 63.537 62.100 -0.062 0.000 1.144 310 T CB -0.398 68.463 68.868 -0.011 0.000 0.866 310 T HN 0.448 nan 8.240 nan 0.000 0.434 311 F N 2.081 121.908 119.950 -0.204 0.000 2.095 311 F HA -0.072 4.436 4.527 -0.032 0.000 0.298 311 F C 2.474 177.970 175.800 -0.505 0.000 1.104 311 F CA 1.200 59.038 58.000 -0.270 0.000 1.232 311 F CB -0.541 38.349 39.000 -0.183 0.000 0.987 311 F HN 0.140 nan 8.300 nan 0.000 0.475 312 A N 0.451 122.867 122.820 -0.672 0.000 1.877 312 A HA -0.205 4.095 4.320 -0.033 0.000 0.216 312 A C 2.323 179.523 177.584 -0.640 0.000 1.186 312 A CA 1.769 53.038 52.037 -1.279 0.000 0.620 312 A CB -0.797 17.192 19.000 -1.685 0.000 0.822 312 A HN 0.428 nan 8.150 nan 0.000 0.443 313 R N -0.962 119.298 120.500 -0.400 0.000 2.105 313 R HA -0.108 4.212 4.340 -0.033 0.000 0.239 313 R C 2.245 178.413 176.300 -0.221 0.000 1.135 313 R CA 1.862 57.822 56.100 -0.234 0.000 0.967 313 R CB -0.675 29.527 30.300 -0.163 0.000 0.861 313 R HN 0.586 nan 8.270 nan 0.000 0.442 314 T N -0.071 114.316 114.554 -0.279 0.000 2.777 314 T HA -0.144 4.187 4.350 -0.033 0.000 0.266 314 T C 2.009 176.591 174.700 -0.198 0.000 1.040 314 T CA 1.866 63.824 62.100 -0.236 0.000 1.141 314 T CB -0.412 68.293 68.868 -0.272 0.000 0.868 314 T HN 0.520 nan 8.240 nan 0.000 0.444 315 T N 0.948 115.280 114.554 -0.370 0.000 2.788 315 T HA -0.089 4.241 4.350 -0.033 0.000 0.268 315 T C 2.038 176.737 174.700 -0.003 0.000 1.044 315 T CA 1.067 63.022 62.100 -0.242 0.000 1.139 315 T CB -0.966 67.638 68.868 -0.441 0.000 0.867 315 T HN 0.213 nan 8.240 nan 0.000 0.454 316 V N 2.012 121.911 119.914 -0.025 0.000 2.358 316 V HA -0.118 3.983 4.120 -0.033 0.000 0.246 316 V C 2.829 178.925 176.094 0.004 0.000 1.047 316 V CA 2.017 64.340 62.300 0.038 0.000 1.035 316 V CB -0.766 31.069 31.823 0.021 0.000 0.658 316 V HN 0.572 nan 8.190 nan 0.000 0.452 317 K N -0.579 119.774 120.400 -0.078 0.000 2.044 317 K HA -0.253 4.047 4.320 -0.033 0.000 0.210 317 K C 2.225 178.717 176.600 -0.179 0.000 1.049 317 K CA 1.962 58.153 56.287 -0.160 0.000 0.927 317 K CB -0.281 32.056 32.500 -0.272 0.000 0.713 317 K HN 0.536 nan 8.250 nan 0.000 0.443 318 H N -0.389 118.666 119.070 -0.024 0.000 2.462 318 H HA -0.008 4.529 4.556 -0.032 0.000 0.292 318 H C 2.016 177.394 175.328 0.082 0.000 1.049 318 H CA 1.127 57.179 56.048 0.007 0.000 1.334 318 H CB 0.013 29.775 29.762 0.001 0.000 1.404 318 H HN 0.405 nan 8.280 nan 0.000 0.544 319 A N 1.451 124.413 122.820 0.237 0.000 1.877 319 A HA -0.160 4.141 4.320 -0.033 0.000 0.216 319 A C 2.308 180.026 177.584 0.223 0.000 1.186 319 A CA 1.359 53.579 52.037 0.306 0.000 0.620 319 A CB -0.167 18.991 19.000 0.262 0.000 0.822 319 A HN 0.314 nan 8.150 nan 0.000 0.443 320 E N -0.533 119.732 120.200 0.108 0.000 2.077 320 E HA -0.252 4.079 4.350 -0.033 0.000 0.193 320 E C 2.184 178.796 176.600 0.020 0.000 0.989 320 E CA 1.533 57.966 56.400 0.056 0.000 0.800 320 E CB -0.279 29.424 29.700 0.005 0.000 0.746 320 E HN 0.818 nan 8.360 nan 0.000 0.452 321 Q N 0.445 120.234 119.800 -0.017 0.000 2.016 321 Q HA -0.112 4.209 4.340 -0.033 0.000 0.200 321 Q C 2.315 178.253 176.000 -0.102 0.000 0.978 321 Q CA 1.247 57.014 55.803 -0.060 0.000 0.833 321 Q CB 0.054 28.742 28.738 -0.082 0.000 0.895 321 Q HN 0.032 nan 8.270 nan 0.000 0.427 322 R N -1.459 118.941 120.500 -0.166 0.000 2.119 322 R HA -0.036 4.284 4.340 -0.033 0.000 0.222 322 R C 0.558 176.452 176.300 -0.676 0.000 1.088 322 R CA 0.897 56.701 56.100 -0.494 0.000 0.984 322 R CB 0.235 30.096 30.300 -0.732 0.000 0.884 322 R HN 0.136 nan 8.270 nan 0.000 0.447 323 F N -0.595 119.367 119.950 0.019 0.000 2.056 323 F HA 0.286 4.793 4.527 -0.033 0.000 0.210 323 F C -0.112 175.693 175.800 0.010 0.000 1.238 323 F CA -0.194 57.816 58.000 0.017 0.000 1.288 323 F CB -0.168 38.853 39.000 0.035 0.000 1.811 323 F HN 0.046 nan 8.300 nan 0.000 0.251 324 D N -2.037 118.509 120.400 0.242 0.000 2.779 324 D HA 0.171 4.791 4.640 -0.033 0.000 0.331 324 D C 0.368 176.723 176.300 0.093 0.000 1.331 324 D CA 0.101 54.173 54.000 0.120 0.000 0.866 324 D CB 0.524 41.380 40.800 0.093 0.000 1.409 324 D HN 0.184 nan 8.370 nan 0.000 0.486 325 S N -0.327 115.405 115.700 0.054 0.000 2.382 325 S HA -0.206 4.245 4.470 -0.033 0.000 0.228 325 S C 1.383 176.003 174.600 0.034 0.000 1.027 325 S CA 1.225 59.447 58.200 0.038 0.000 0.991 325 S CB -0.489 62.724 63.200 0.020 0.000 0.823 325 S HN 0.472 nan 8.310 nan 0.000 0.469 326 K N 0.516 120.933 120.400 0.028 0.000 2.026 326 K HA 0.017 4.317 4.320 -0.033 0.000 0.208 326 K C 2.171 178.777 176.600 0.010 0.000 1.048 326 K CA 1.444 57.738 56.287 0.011 0.000 0.929 326 K CB -0.520 31.980 32.500 -0.000 0.000 0.713 326 K HN 0.290 nan 8.250 nan 0.000 0.439 327 V N 1.445 121.372 119.914 0.023 0.000 2.343 327 V HA -0.254 3.846 4.120 -0.033 0.000 0.247 327 V C 2.363 178.496 176.094 0.066 0.000 1.051 327 V CA 2.013 64.322 62.300 0.015 0.000 1.036 327 V CB -0.680 31.147 31.823 0.006 0.000 0.654 327 V HN 0.355 nan 8.190 nan 0.000 0.451 328 A N -0.800 122.076 122.820 0.093 0.000 1.908 328 A HA -0.305 3.995 4.320 -0.033 0.000 0.218 328 A C 2.181 179.814 177.584 0.082 0.000 1.181 328 A CA 2.030 54.128 52.037 0.101 0.000 0.627 328 A CB -0.523 18.525 19.000 0.080 0.000 0.818 328 A HN 0.624 nan 8.150 nan 0.000 0.445 329 Q N -0.399 119.431 119.800 0.050 0.000 2.077 329 Q HA -0.229 4.092 4.340 -0.033 0.000 0.206 329 Q C 2.130 178.152 176.000 0.037 0.000 0.989 329 Q CA 1.947 57.770 55.803 0.033 0.000 0.853 329 Q CB -0.236 28.508 28.738 0.010 0.000 0.907 329 Q HN 0.669 nan 8.270 nan 0.000 0.418 330 K N -0.080 120.335 120.400 0.024 0.000 2.057 330 K HA -0.098 4.202 4.320 -0.033 0.000 0.206 330 K C 2.131 178.752 176.600 0.035 0.000 1.050 330 K CA 1.205 57.493 56.287 0.001 0.000 0.935 330 K CB -0.049 32.425 32.500 -0.042 0.000 0.715 330 K HN 0.019 nan 8.250 nan 0.000 0.439 331 V N 1.447 121.421 119.914 0.100 0.000 2.295 331 V HA -0.265 3.836 4.120 -0.033 0.000 0.246 331 V C 2.449 178.720 176.094 0.295 0.000 1.049 331 V CA 1.889 64.317 62.300 0.213 0.000 1.024 331 V CB -0.464 31.547 31.823 0.314 0.000 0.648 331 V HN 0.323 nan 8.190 nan 0.000 0.447 332 Q N 0.237 120.179 119.800 0.238 0.000 2.124 332 Q HA -0.243 4.078 4.340 -0.033 0.000 0.202 332 Q C 2.143 178.285 176.000 0.236 0.000 0.977 332 Q CA 2.029 57.983 55.803 0.252 0.000 0.850 332 Q CB -0.450 28.369 28.738 0.135 0.000 0.901 332 Q HN 0.632 nan 8.270 nan 0.000 0.429 333 Q N -0.435 119.449 119.800 0.139 0.000 2.167 333 Q HA 0.040 4.361 4.340 -0.033 0.000 0.202 333 Q C 1.776 177.854 176.000 0.130 0.000 0.970 333 Q CA 1.740 57.612 55.803 0.114 0.000 0.855 333 Q CB -0.664 28.096 28.738 0.036 0.000 0.911 333 Q HN 0.421 nan 8.270 nan 0.000 0.438 334 A N -0.552 122.306 122.820 0.064 0.000 1.877 334 A HA -0.171 4.129 4.320 -0.033 0.000 0.216 334 A C 1.944 179.523 177.584 -0.008 0.000 1.186 334 A CA 1.471 53.479 52.037 -0.048 0.000 0.620 334 A CB -1.273 17.616 19.000 -0.185 0.000 0.822 334 A HN 0.626 nan 8.150 nan 0.000 0.443 335 W N -1.275 120.105 121.300 0.133 0.000 2.358 335 W HA -0.144 4.496 4.660 -0.033 0.000 0.303 335 W C 2.336 178.920 176.519 0.108 0.000 1.208 335 W CA 1.446 58.865 57.345 0.123 0.000 1.274 335 W CB -0.482 29.054 29.460 0.127 0.000 1.138 335 W HN 0.668 nan 8.180 nan 0.000 0.515 336 H N 0.152 119.376 119.070 0.257 0.000 2.353 336 H HA -0.214 4.322 4.556 -0.033 0.000 0.300 336 H C 2.192 177.584 175.328 0.107 0.000 1.090 336 H CA 2.391 58.532 56.048 0.155 0.000 1.327 336 H CB -0.274 29.553 29.762 0.109 0.000 1.383 336 H HN 0.162 nan 8.280 nan 0.000 0.508 337 Q N 0.210 120.092 119.800 0.137 0.000 2.124 337 Q HA -0.108 4.212 4.340 -0.033 0.000 0.202 337 Q C 1.982 177.984 176.000 0.003 0.000 0.977 337 Q CA 1.835 57.669 55.803 0.050 0.000 0.850 337 Q CB 0.078 28.844 28.738 0.047 0.000 0.901 337 Q HN 0.550 nan 8.270 nan 0.000 0.429 338 V N -3.862 116.069 119.914 0.029 0.000 3.649 338 V HA 0.403 4.504 4.120 -0.033 0.000 0.275 338 V C 0.952 177.085 176.094 0.064 0.000 1.281 338 V CA 0.756 63.078 62.300 0.038 0.000 1.143 338 V CB -0.107 31.734 31.823 0.030 0.000 0.892 338 V HN 0.413 nan 8.190 nan 0.000 0.441 339 G N -0.105 108.707 108.800 0.020 0.000 2.141 339 G HA2 -0.196 3.744 3.960 -0.033 0.000 0.231 339 G HA3 -0.196 3.744 3.960 -0.033 0.000 0.231 339 G C 0.003 174.940 174.900 0.061 0.000 0.984 339 G CA -0.056 45.041 45.100 -0.005 0.000 0.660 339 G HN 0.872 nan 8.290 nan 0.000 0.525 340 V N 1.760 121.767 119.914 0.155 0.000 2.339 340 V HA 0.667 4.767 4.120 -0.033 0.000 0.261 340 V C 1.105 177.282 176.094 0.140 0.000 1.058 340 V CA -0.045 62.366 62.300 0.186 0.000 0.897 340 V CB 0.466 32.482 31.823 0.322 0.000 1.052 340 V HN 0.909 nan 8.190 nan 0.000 0.480 341 A N 0.000 122.868 122.820 0.080 0.000 2.254 341 A HA 0.000 4.300 4.320 -0.033 0.000 0.244 341 A CA 0.000 52.095 52.037 0.096 0.000 0.836 341 A CB 0.000 19.037 19.000 0.062 0.000 0.831 341 A HN 0.000 nan 8.150 nan 0.000 0.486