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 1vi8_1_G DATA FIRST_RESID 1 DATA SEQUENCE LIWKRKITLE ALNAMGEGNM VGFLDIRFEH IGDDTLEATM PVDSRTKQPF DATA SEQUENCE GLLHGGASVV LAESIGSVAG YLCTEGEQKV VGLEINANHV RSAREGRVRG DATA SEQUENCE VCKPLHLGSR HQVWQIEIFD EKGRLCCSSR LTTAILE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.748 176.870 -0.204 0.000 1.165 1 L CA 0.000 54.761 54.840 -0.131 0.000 0.813 1 L CB 0.000 42.052 42.059 -0.012 0.000 0.961 2 I N -0.779 119.530 120.570 -0.435 0.000 3.228 2 I HA 0.174 4.343 4.170 -0.000 0.000 0.279 2 I C 0.366 176.348 176.117 -0.225 0.000 1.221 2 I CA -0.184 60.895 61.300 -0.368 0.000 1.458 2 I CB -0.101 37.620 38.000 -0.465 0.000 1.105 2 I HN 0.410 nan 8.210 nan 0.000 0.445 3 W N 3.054 124.380 121.300 0.044 0.000 2.257 3 W HA 0.176 4.837 4.660 0.000 0.000 0.337 3 W C 1.236 177.747 176.519 -0.013 0.000 1.321 3 W CA -0.645 56.711 57.345 0.018 0.000 1.267 3 W CB 0.451 29.914 29.460 0.004 0.000 1.187 3 W HN -0.076 nan 8.180 nan 0.000 0.565 4 K N 1.721 122.247 120.400 0.210 0.000 2.370 4 K HA 0.162 4.482 4.320 -0.000 0.000 0.194 4 K C 0.574 177.199 176.600 0.043 0.000 1.070 4 K CA 0.198 56.534 56.287 0.082 0.000 0.998 4 K CB 0.464 32.982 32.500 0.028 0.000 0.911 4 K HN 0.399 nan 8.250 nan 0.000 0.533 5 R N 0.586 121.103 120.500 0.030 0.000 2.720 5 R HA 0.307 4.647 4.340 -0.000 0.000 0.272 5 R C -0.753 175.526 176.300 -0.034 0.000 0.991 5 R CA -0.626 55.444 56.100 -0.050 0.000 1.010 5 R CB 1.834 32.027 30.300 -0.179 0.000 1.141 5 R HN -0.303 nan 8.270 nan 0.000 0.494 6 K N 1.555 121.922 120.400 -0.056 0.000 2.324 6 K HA 0.610 4.929 4.320 -0.000 0.000 0.253 6 K C -0.764 175.773 176.600 -0.105 0.000 0.932 6 K CA -0.701 55.541 56.287 -0.075 0.000 0.799 6 K CB 1.943 34.424 32.500 -0.032 0.000 1.154 6 K HN 0.610 nan 8.250 nan 0.000 0.425 7 I N 0.745 121.219 120.570 -0.159 0.000 2.984 7 I HA 0.464 4.634 4.170 -0.000 0.000 0.303 7 I C -0.763 175.254 176.117 -0.167 0.000 1.381 7 I CA -0.482 60.727 61.300 -0.152 0.000 0.988 7 I CB 2.630 40.523 38.000 -0.179 0.000 1.307 7 I HN 0.896 nan 8.210 nan 0.000 0.460 8 T N 3.137 117.613 114.554 -0.129 0.000 2.929 8 T HA 0.438 4.788 4.350 -0.000 0.000 0.284 8 T C 1.284 175.910 174.700 -0.124 0.000 1.014 8 T CA -0.801 61.231 62.100 -0.113 0.000 1.051 8 T CB 1.702 70.526 68.868 -0.074 0.000 1.028 8 T HN 0.576 nan 8.240 nan 0.000 0.485 9 L N 0.504 121.665 121.223 -0.103 0.000 2.021 9 L HA -0.180 4.159 4.340 -0.000 0.000 0.215 9 L C 2.962 179.794 176.870 -0.064 0.000 1.074 9 L CA 2.199 56.992 54.840 -0.077 0.000 0.760 9 L CB -0.620 41.425 42.059 -0.023 0.000 0.889 9 L HN 0.936 nan 8.230 nan 0.000 0.433 10 E N 0.273 120.444 120.200 -0.048 0.000 2.033 10 E HA -0.301 4.049 4.350 -0.000 0.000 0.199 10 E C 2.164 178.731 176.600 -0.056 0.000 1.011 10 E CA 1.612 57.989 56.400 -0.037 0.000 0.815 10 E CB -0.124 29.558 29.700 -0.031 0.000 0.755 10 E HN 0.454 nan 8.360 nan 0.000 0.451 11 A N 0.555 123.332 122.820 -0.071 0.000 1.978 11 A HA -0.164 4.156 4.320 -0.000 0.000 0.220 11 A C 2.097 179.611 177.584 -0.116 0.000 1.170 11 A CA 1.363 53.352 52.037 -0.080 0.000 0.636 11 A CB -0.581 18.373 19.000 -0.077 0.000 0.810 11 A HN 0.401 nan 8.150 nan 0.000 0.448 12 L N 0.387 121.512 121.223 -0.162 0.000 2.007 12 L HA -0.088 4.252 4.340 -0.000 0.000 0.205 12 L C 1.869 178.604 176.870 -0.224 0.000 1.073 12 L CA 2.033 56.710 54.840 -0.272 0.000 0.744 12 L CB -0.788 41.028 42.059 -0.405 0.000 0.898 12 L HN 0.351 nan 8.230 nan 0.000 0.435 13 N N -0.014 118.620 118.700 -0.110 0.000 2.348 13 N HA -0.174 4.565 4.740 -0.000 0.000 0.185 13 N C 1.678 177.188 175.510 0.000 0.000 1.019 13 N CA 1.225 54.286 53.050 0.018 0.000 0.880 13 N CB -0.146 38.381 38.487 0.067 0.000 0.965 13 N HN 0.541 nan 8.380 nan 0.000 0.437 14 A N 1.217 124.013 122.820 -0.039 0.000 1.930 14 A HA -0.078 4.242 4.320 -0.000 0.000 0.217 14 A C 2.326 179.890 177.584 -0.034 0.000 1.175 14 A CA 0.859 52.877 52.037 -0.032 0.000 0.627 14 A CB -0.382 18.593 19.000 -0.042 0.000 0.815 14 A HN 0.170 nan 8.150 nan 0.000 0.443 15 M N -0.526 119.035 119.600 -0.065 0.000 2.089 15 M HA -0.194 4.286 4.480 -0.000 0.000 0.257 15 M C 2.168 178.455 176.300 -0.022 0.000 1.071 15 M CA 1.662 56.918 55.300 -0.072 0.000 1.096 15 M CB -0.681 31.837 32.600 -0.137 0.000 1.330 15 M HN 0.513 nan 8.290 nan 0.000 0.403 16 G N -0.450 108.363 108.800 0.022 0.000 2.625 16 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.214 16 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.214 16 G C 0.492 175.435 174.900 0.072 0.000 1.132 16 G CA 0.051 45.193 45.100 0.070 0.000 0.782 16 G HN 0.310 nan 8.290 nan 0.000 0.538 17 E N 0.760 120.984 120.200 0.040 0.000 2.614 17 E HA 0.211 4.561 4.350 -0.000 0.000 0.245 17 E C 1.415 178.054 176.600 0.065 0.000 1.039 17 E CA 0.890 57.310 56.400 0.034 0.000 0.948 17 E CB 0.052 29.756 29.700 0.007 0.000 0.937 17 E HN 0.366 nan 8.360 nan 0.000 0.498 18 G N 3.833 112.700 108.800 0.112 0.000 2.217 18 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.246 18 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.246 18 G C 0.350 175.461 174.900 0.352 0.000 0.990 18 G CA 0.505 45.736 45.100 0.220 0.000 0.627 18 G HN 0.621 nan 8.290 nan 0.000 0.522 19 N N -1.278 117.564 118.700 0.237 0.000 2.741 19 N HA 0.674 5.414 4.740 -0.000 0.000 0.310 19 N C 1.389 176.995 175.510 0.159 0.000 1.295 19 N CA -0.183 52.940 53.050 0.121 0.000 0.893 19 N CB 0.335 38.846 38.487 0.040 0.000 1.247 19 N HN 0.051 nan 8.380 nan 0.000 0.596 20 M N -0.082 119.515 119.600 -0.004 0.000 2.116 20 M HA -0.228 4.252 4.480 -0.000 0.000 0.255 20 M C 0.949 177.313 176.300 0.106 0.000 1.075 20 M CA 1.807 57.109 55.300 0.003 0.000 1.087 20 M CB -0.286 32.286 32.600 -0.046 0.000 1.340 20 M HN 0.466 nan 8.290 nan 0.000 0.402 21 V N 0.217 120.191 119.914 0.100 0.000 2.332 21 V HA -0.233 3.887 4.120 -0.000 0.000 0.248 21 V C 2.540 178.710 176.094 0.126 0.000 1.055 21 V CA 2.140 64.503 62.300 0.105 0.000 1.038 21 V CB -1.664 30.239 31.823 0.132 0.000 0.651 21 V HN 0.760 nan 8.190 nan 0.000 0.450 22 G N -0.893 108.008 108.800 0.168 0.000 2.421 22 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.216 22 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.216 22 G C 1.419 176.386 174.900 0.113 0.000 1.171 22 G CA 0.717 45.895 45.100 0.129 0.000 0.775 22 G HN 0.446 nan 8.290 nan 0.000 0.543 23 F N 0.709 120.656 119.950 -0.005 0.000 2.269 23 F HA 0.102 4.629 4.527 -0.000 0.000 0.301 23 F C 2.344 178.136 175.800 -0.014 0.000 1.082 23 F CA 0.701 58.695 58.000 -0.011 0.000 1.360 23 F CB -0.080 38.911 39.000 -0.015 0.000 1.041 23 F HN 0.037 nan 8.300 nan 0.000 0.512 24 L N -0.809 120.512 121.223 0.163 0.000 2.592 24 L HA 0.069 4.409 4.340 -0.000 0.000 0.227 24 L C 0.298 177.189 176.870 0.036 0.000 1.127 24 L CA 0.224 55.110 54.840 0.078 0.000 0.884 24 L CB -0.378 41.712 42.059 0.052 0.000 1.065 24 L HN 0.041 nan 8.230 nan 0.000 0.457 25 D N 1.362 121.780 120.400 0.031 0.000 2.775 25 D HA -0.202 4.438 4.640 -0.000 0.000 0.235 25 D C -0.198 176.101 176.300 -0.001 0.000 1.120 25 D CA 0.462 54.467 54.000 0.008 0.000 0.708 25 D CB -1.114 39.684 40.800 -0.003 0.000 1.084 25 D HN 0.236 nan 8.370 nan 0.000 0.434 26 I N 1.510 122.081 120.570 0.001 0.000 2.325 26 I HA 0.226 4.396 4.170 -0.000 0.000 0.291 26 I C 0.929 177.020 176.117 -0.043 0.000 1.019 26 I CA -0.344 60.924 61.300 -0.054 0.000 1.302 26 I CB 0.729 38.686 38.000 -0.071 0.000 1.401 26 I HN 0.056 nan 8.210 nan 0.000 0.485 27 R N 5.483 125.931 120.500 -0.087 0.000 2.532 27 R HA 0.542 4.882 4.340 -0.000 0.000 0.297 27 R C -1.536 174.729 176.300 -0.059 0.000 0.984 27 R CA -0.759 55.344 56.100 0.006 0.000 0.884 27 R CB 1.169 31.491 30.300 0.035 0.000 1.182 27 R HN 0.147 nan 8.270 nan 0.000 0.442 28 F N 1.676 121.626 119.950 0.001 0.000 2.443 28 F HA 0.202 4.729 4.527 -0.000 0.000 0.353 28 F C 1.245 177.055 175.800 0.016 0.000 1.101 28 F CA -0.136 57.868 58.000 0.006 0.000 1.226 28 F CB 1.287 40.274 39.000 -0.022 0.000 1.140 28 F HN 0.704 nan 8.300 nan 0.000 0.557 29 E N -0.441 119.868 120.200 0.182 0.000 2.508 29 E HA 0.032 4.381 4.350 -0.000 0.000 0.217 29 E C -0.362 176.355 176.600 0.195 0.000 0.896 29 E CA 0.058 56.546 56.400 0.146 0.000 1.118 29 E CB 0.760 30.519 29.700 0.099 0.000 1.133 29 E HN 0.424 nan 8.360 nan 0.000 0.526 30 H N 0.064 119.195 119.070 0.101 0.000 3.038 30 H HA 0.384 4.940 4.556 -0.000 0.000 0.362 30 H C -1.634 173.764 175.328 0.117 0.000 1.167 30 H CA -0.584 55.519 56.048 0.091 0.000 1.197 30 H CB 1.126 30.936 29.762 0.080 0.000 1.840 30 H HN -0.064 nan 8.280 nan 0.000 0.540 31 I N 4.440 124.722 120.570 -0.479 0.000 2.495 31 I HA 0.283 4.453 4.170 -0.000 0.000 0.277 31 I C 1.038 177.057 176.117 -0.164 0.000 1.045 31 I CA -0.609 60.583 61.300 -0.180 0.000 1.135 31 I CB 1.394 39.251 38.000 -0.238 0.000 1.241 31 I HN 0.574 nan 8.210 nan 0.000 0.469 32 G N 3.171 112.131 108.800 0.267 0.000 2.588 32 G HA2 0.086 4.046 3.960 -0.000 0.000 0.278 32 G HA3 0.086 4.046 3.960 -0.000 0.000 0.278 32 G C 0.651 175.826 174.900 0.458 0.000 1.307 32 G CA -0.190 45.146 45.100 0.393 0.000 1.016 32 G HN 0.716 nan 8.290 nan 0.000 0.503 33 D N -1.685 118.867 120.400 0.253 0.000 2.347 33 D HA -0.006 4.634 4.640 -0.000 0.000 0.213 33 D C 0.675 176.794 176.300 -0.303 0.000 0.985 33 D CA 0.998 55.062 54.000 0.107 0.000 0.879 33 D CB 0.281 41.109 40.800 0.047 0.000 0.919 33 D HN 0.403 nan 8.370 nan 0.000 0.526 34 D N -1.662 118.638 120.400 -0.166 0.000 2.640 34 D HA 0.070 4.710 4.640 -0.000 0.000 0.282 34 D C -0.564 175.735 176.300 -0.001 0.000 1.558 34 D CA -0.300 53.516 54.000 -0.307 0.000 0.820 34 D CB -0.299 40.391 40.800 -0.183 0.000 1.243 34 D HN -0.088 nan 8.370 nan 0.000 0.456 35 T N 0.416 115.123 114.554 0.254 0.000 2.903 35 T HA 0.673 5.023 4.350 -0.000 0.000 0.299 35 T C -1.463 173.589 174.700 0.586 0.000 1.093 35 T CA -0.707 61.624 62.100 0.384 0.000 1.002 35 T CB 2.353 71.408 68.868 0.313 0.000 1.127 35 T HN 0.105 nan 8.240 nan 0.000 0.488 36 L N 1.844 123.352 121.223 0.475 0.000 2.493 36 L HA 0.614 4.954 4.340 -0.000 0.000 0.265 36 L C -1.377 175.679 176.870 0.311 0.000 0.954 36 L CA -0.231 54.856 54.840 0.412 0.000 0.844 36 L CB 1.944 44.228 42.059 0.375 0.000 1.302 36 L HN 0.728 nan 8.230 nan 0.000 0.405 37 E N 3.206 123.580 120.200 0.289 0.000 2.312 37 E HA 0.925 5.275 4.350 -0.000 0.000 0.267 37 E C -1.378 175.270 176.600 0.080 0.000 0.894 37 E CA -1.066 55.437 56.400 0.171 0.000 0.773 37 E CB 2.372 32.159 29.700 0.146 0.000 1.241 37 E HN 0.769 nan 8.360 nan 0.000 0.432 38 A N 0.887 123.664 122.820 -0.072 0.000 2.606 38 A HA 0.748 5.068 4.320 -0.000 0.000 0.293 38 A C -0.911 176.576 177.584 -0.162 0.000 1.082 38 A CA -0.727 51.148 52.037 -0.270 0.000 0.685 38 A CB 1.789 20.277 19.000 -0.853 0.000 1.284 38 A HN 0.555 nan 8.150 nan 0.000 0.408 39 T N -1.214 113.250 114.554 -0.151 0.000 2.916 39 T HA 0.774 5.124 4.350 -0.000 0.000 0.292 39 T C -0.409 174.242 174.700 -0.081 0.000 1.055 39 T CA -0.542 61.514 62.100 -0.075 0.000 1.009 39 T CB 1.585 70.436 68.868 -0.030 0.000 1.118 39 T HN 1.221 nan 8.240 nan 0.000 0.497 40 M N 2.537 122.111 119.600 -0.043 0.000 2.378 40 M HA 0.491 4.971 4.480 -0.000 0.000 0.289 40 M C -2.930 173.364 176.300 -0.009 0.000 1.136 40 M CA -2.183 53.098 55.300 -0.032 0.000 0.917 40 M CB 2.758 35.338 32.600 -0.034 0.000 1.669 40 M HN 0.456 nan 8.290 nan 0.000 0.461 41 P HA 0.163 nan 4.420 nan 0.000 0.276 41 P C -0.985 176.320 177.300 0.008 0.000 1.244 41 P CA -0.352 62.750 63.100 0.003 0.000 0.801 41 P CB 1.081 32.782 31.700 0.002 0.000 1.006 42 V N 2.462 122.383 119.914 0.012 0.000 2.205 42 V HA 0.141 4.261 4.120 -0.000 0.000 0.263 42 V C 0.421 176.524 176.094 0.015 0.000 1.138 42 V CA -0.027 62.283 62.300 0.016 0.000 1.059 42 V CB -0.591 31.243 31.823 0.018 0.000 1.232 42 V HN 0.671 nan 8.190 nan 0.000 0.469 43 D N 1.010 121.419 120.400 0.014 0.000 2.726 43 D HA 0.270 4.910 4.640 -0.000 0.000 0.241 43 D C 1.581 177.889 176.300 0.013 0.000 1.150 43 D CA 0.183 54.190 54.000 0.012 0.000 1.089 43 D CB 0.489 41.294 40.800 0.008 0.000 1.260 43 D HN 0.110 nan 8.370 nan 0.000 0.637 44 S N -1.209 114.497 115.700 0.009 0.000 2.469 44 S HA -0.156 4.313 4.470 -0.000 0.000 0.238 44 S C 1.506 176.111 174.600 0.008 0.000 0.998 44 S CA 0.535 58.739 58.200 0.007 0.000 0.957 44 S CB -0.544 62.658 63.200 0.003 0.000 0.764 44 S HN 0.430 nan 8.310 nan 0.000 0.514 45 R N 0.967 121.474 120.500 0.012 0.000 2.297 45 R HA 0.119 4.459 4.340 -0.000 0.000 0.197 45 R C 1.147 177.447 176.300 0.001 0.000 0.943 45 R CA 1.161 57.269 56.100 0.013 0.000 1.038 45 R CB 0.025 30.344 30.300 0.031 0.000 0.957 45 R HN 0.733 nan 8.270 nan 0.000 0.484 46 T N -3.344 111.215 114.554 0.008 0.000 3.262 46 T HA 0.292 4.642 4.350 -0.000 0.000 0.300 46 T C 0.191 174.923 174.700 0.053 0.000 0.959 46 T CA -0.585 61.523 62.100 0.013 0.000 0.936 46 T CB 0.426 69.304 68.868 0.016 0.000 1.169 46 T HN -0.143 nan 8.240 nan 0.000 0.532 47 K N 1.483 121.914 120.400 0.052 0.000 2.106 47 K HA 0.599 4.919 4.320 -0.000 0.000 0.246 47 K C -0.229 176.442 176.600 0.119 0.000 0.987 47 K CA -0.838 55.492 56.287 0.073 0.000 0.904 47 K CB 1.085 33.608 32.500 0.038 0.000 1.071 47 K HN 0.266 nan 8.250 nan 0.000 0.453 48 Q N -0.035 119.828 119.800 0.106 0.000 2.195 48 Q HA 0.300 4.640 4.340 -0.000 0.000 0.250 48 Q C -2.274 173.698 176.000 -0.047 0.000 0.988 48 Q CA -1.774 54.087 55.803 0.097 0.000 0.911 48 Q CB -0.206 28.511 28.738 -0.035 0.000 1.258 48 Q HN 0.144 nan 8.270 nan 0.000 0.475 49 P HA -0.206 nan 4.420 nan 0.000 0.219 49 P C -0.201 176.781 177.300 -0.530 0.000 1.153 49 P CA 1.492 64.323 63.100 -0.449 0.000 0.865 49 P CB 0.007 31.275 31.700 -0.720 0.000 0.788 50 F N -2.328 117.616 119.950 -0.010 0.000 2.731 50 F HA 0.361 4.888 4.527 -0.000 0.000 0.304 50 F C 1.772 177.566 175.800 -0.010 0.000 1.133 50 F CA 0.528 58.520 58.000 -0.013 0.000 1.380 50 F CB -0.892 38.093 39.000 -0.024 0.000 1.079 50 F HN -0.038 nan 8.300 nan 0.000 0.550 51 G N 0.628 109.472 108.800 0.074 0.000 2.143 51 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.248 51 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.248 51 G C -0.015 174.923 174.900 0.062 0.000 0.991 51 G CA -0.042 45.093 45.100 0.058 0.000 0.689 51 G HN 0.331 nan 8.290 nan 0.000 0.522 52 L N -0.471 120.798 121.223 0.076 0.000 2.322 52 L HA 0.695 5.035 4.340 -0.000 0.000 0.269 52 L C 0.748 177.638 176.870 0.034 0.000 1.012 52 L CA -1.541 53.328 54.840 0.048 0.000 0.815 52 L CB 1.393 43.479 42.059 0.046 0.000 1.295 52 L HN 0.096 nan 8.230 nan 0.000 0.438 53 L N 2.248 123.480 121.223 0.016 0.000 2.584 53 L HA 0.016 4.356 4.340 -0.000 0.000 0.272 53 L C 0.250 177.125 176.870 0.009 0.000 1.195 53 L CA 0.560 55.412 54.840 0.020 0.000 0.920 53 L CB -0.333 41.727 42.059 0.003 0.000 1.173 53 L HN 0.404 nan 8.230 nan 0.000 0.489 54 H N 4.390 123.431 119.070 -0.048 0.000 2.899 54 H HA 0.097 4.653 4.556 -0.000 0.000 0.303 54 H C 1.194 176.449 175.328 -0.121 0.000 1.042 54 H CA 0.747 56.756 56.048 -0.065 0.000 1.479 54 H CB 1.254 30.994 29.762 -0.036 0.000 1.493 54 H HN 0.883 nan 8.280 nan 0.000 0.534 55 G N 3.800 112.465 108.800 -0.225 0.000 2.503 55 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.221 55 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.221 55 G C 1.685 176.644 174.900 0.097 0.000 1.131 55 G CA 0.691 45.543 45.100 -0.413 0.000 0.756 55 G HN 0.717 nan 8.290 nan 0.000 0.572 56 G N 0.961 110.010 108.800 0.415 0.000 2.422 56 G HA2 0.054 4.014 3.960 -0.000 0.000 0.218 56 G HA3 0.054 4.014 3.960 -0.000 0.000 0.218 56 G C 2.036 177.006 174.900 0.117 0.000 1.146 56 G CA 1.431 46.688 45.100 0.262 0.000 0.769 56 G HN 0.672 nan 8.290 nan 0.000 0.547 57 A N 1.001 123.884 122.820 0.104 0.000 1.883 57 A HA -0.043 4.277 4.320 -0.000 0.000 0.217 57 A C 2.717 180.329 177.584 0.047 0.000 1.186 57 A CA 2.348 54.406 52.037 0.034 0.000 0.624 57 A CB -0.732 18.293 19.000 0.041 0.000 0.822 57 A HN 0.320 nan 8.150 nan 0.000 0.444 58 S N -0.393 115.349 115.700 0.069 0.000 2.370 58 S HA -0.152 4.318 4.470 -0.000 0.000 0.226 58 S C 1.856 176.504 174.600 0.080 0.000 1.033 58 S CA 1.533 59.775 58.200 0.071 0.000 1.011 58 S CB -0.562 62.700 63.200 0.103 0.000 0.852 58 S HN 0.359 nan 8.310 nan 0.000 0.457 59 V N 1.476 121.458 119.914 0.112 0.000 2.490 59 V HA -0.121 3.999 4.120 -0.000 0.000 0.250 59 V C 2.275 178.401 176.094 0.054 0.000 1.061 59 V CA 1.196 63.550 62.300 0.090 0.000 1.064 59 V CB -0.770 31.117 31.823 0.106 0.000 0.670 59 V HN 0.328 nan 8.190 nan 0.000 0.461 60 V N -0.214 119.723 119.914 0.039 0.000 2.295 60 V HA -0.248 3.872 4.120 -0.000 0.000 0.246 60 V C 2.372 178.473 176.094 0.012 0.000 1.049 60 V CA 2.192 64.503 62.300 0.018 0.000 1.024 60 V CB -0.566 31.258 31.823 0.000 0.000 0.648 60 V HN 0.522 nan 8.190 nan 0.000 0.447 61 L N 0.815 122.039 121.223 0.003 0.000 2.017 61 L HA -0.082 4.258 4.340 -0.000 0.000 0.208 61 L C 2.460 179.322 176.870 -0.013 0.000 1.073 61 L CA 2.417 57.242 54.840 -0.026 0.000 0.745 61 L CB -1.073 40.968 42.059 -0.031 0.000 0.894 61 L HN 0.221 nan 8.230 nan 0.000 0.432 62 A N -0.766 122.065 122.820 0.017 0.000 1.865 62 A HA -0.307 4.013 4.320 -0.000 0.000 0.217 62 A C 2.365 179.972 177.584 0.039 0.000 1.191 62 A CA 2.074 54.132 52.037 0.036 0.000 0.623 62 A CB -0.881 18.149 19.000 0.050 0.000 0.826 62 A HN 0.618 nan 8.150 nan 0.000 0.444 63 E N -0.430 119.794 120.200 0.040 0.000 2.150 63 E HA -0.103 4.247 4.350 -0.000 0.000 0.193 63 E C 2.150 178.770 176.600 0.034 0.000 0.985 63 E CA 0.989 57.413 56.400 0.040 0.000 0.814 63 E CB -0.032 29.694 29.700 0.042 0.000 0.752 63 E HN 0.583 nan 8.360 nan 0.000 0.466 64 S N 0.480 116.203 115.700 0.038 0.000 2.356 64 S HA -0.153 4.317 4.470 -0.000 0.000 0.223 64 S C 1.905 176.588 174.600 0.138 0.000 1.032 64 S CA 1.133 59.378 58.200 0.076 0.000 1.005 64 S CB -0.170 63.069 63.200 0.064 0.000 0.867 64 S HN 0.295 nan 8.310 nan 0.000 0.449 65 I N 1.290 121.915 120.570 0.093 0.000 2.202 65 I HA -0.085 4.085 4.170 -0.000 0.000 0.242 65 I C 2.770 178.882 176.117 -0.008 0.000 1.091 65 I CA 1.152 62.546 61.300 0.156 0.000 1.368 65 I CB -0.990 37.046 38.000 0.060 0.000 1.058 65 I HN 0.361 nan 8.210 nan 0.000 0.410 66 G N 0.240 108.993 108.800 -0.078 0.000 2.442 66 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.219 66 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.219 66 G C 1.761 176.434 174.900 -0.378 0.000 1.141 66 G CA 1.053 45.978 45.100 -0.290 0.000 0.763 66 G HN 0.361 nan 8.290 nan 0.000 0.554 67 S N -0.151 115.475 115.700 -0.124 0.000 2.368 67 S HA -0.091 4.379 4.470 -0.000 0.000 0.225 67 S C 2.503 177.072 174.600 -0.052 0.000 1.030 67 S CA 1.136 59.305 58.200 -0.053 0.000 0.999 67 S CB -0.181 63.021 63.200 0.003 0.000 0.844 67 S HN 0.209 nan 8.310 nan 0.000 0.459 68 V N 2.039 121.913 119.914 -0.066 0.000 2.283 68 V HA -0.144 3.976 4.120 -0.000 0.000 0.243 68 V C 2.702 178.738 176.094 -0.097 0.000 1.039 68 V CA 1.606 63.870 62.300 -0.058 0.000 1.016 68 V CB -1.316 30.418 31.823 -0.149 0.000 0.650 68 V HN 0.521 nan 8.190 nan 0.000 0.449 69 A N 0.752 123.405 122.820 -0.278 0.000 1.892 69 A HA -0.202 4.118 4.320 -0.000 0.000 0.218 69 A C 2.419 179.855 177.584 -0.246 0.000 1.188 69 A CA 2.335 54.163 52.037 -0.348 0.000 0.631 69 A CB -1.417 16.993 19.000 -0.983 0.000 0.822 69 A HN 0.559 nan 8.150 nan 0.000 0.447 70 G N -1.907 106.623 108.800 -0.449 0.000 2.440 70 G HA2 -0.286 3.673 3.960 -0.000 0.000 0.218 70 G HA3 -0.286 3.673 3.960 -0.000 0.000 0.218 70 G C 1.554 176.611 174.900 0.262 0.000 1.154 70 G CA 1.343 46.610 45.100 0.279 0.000 0.767 70 G HN 0.639 nan 8.290 nan 0.000 0.552 71 Y N 1.263 121.593 120.300 0.050 0.000 2.181 71 Y HA 0.020 4.570 4.550 0.000 0.000 0.288 71 Y C 2.442 178.385 175.900 0.072 0.000 1.146 71 Y CA 1.138 59.263 58.100 0.042 0.000 1.164 71 Y CB -0.280 38.161 38.460 -0.031 0.000 0.982 71 Y HN 0.102 nan 8.280 nan 0.000 0.515 72 L N -0.980 120.185 121.223 -0.097 0.000 2.362 72 L HA -0.216 4.124 4.340 -0.000 0.000 0.219 72 L C 1.714 178.667 176.870 0.138 0.000 1.134 72 L CA 0.707 55.488 54.840 -0.099 0.000 0.807 72 L CB -0.628 41.372 42.059 -0.098 0.000 0.927 72 L HN 0.337 nan 8.230 nan 0.000 0.447 73 C N -0.638 118.798 119.300 0.226 0.000 2.754 73 C HA 0.129 4.589 4.460 -0.000 0.000 0.276 73 C C 1.579 176.611 174.990 0.070 0.000 1.264 73 C CA -0.178 58.973 59.018 0.223 0.000 1.700 73 C CB -1.202 26.740 27.740 0.337 0.000 1.885 73 C HN 0.511 nan 8.230 nan 0.000 0.607 74 T N -0.712 113.821 114.554 -0.035 0.000 2.919 74 T HA 0.691 5.041 4.350 -0.000 0.000 0.282 74 T C -0.809 173.825 174.700 -0.110 0.000 1.020 74 T CA -0.493 61.573 62.100 -0.057 0.000 0.994 74 T CB 1.684 70.526 68.868 -0.043 0.000 1.180 74 T HN 0.567 nan 8.240 nan 0.000 0.566 75 E N -1.143 119.014 120.200 -0.071 0.000 2.413 75 E HA 0.597 4.947 4.350 -0.000 0.000 0.277 75 E C 0.337 176.921 176.600 -0.028 0.000 0.958 75 E CA -0.995 55.368 56.400 -0.061 0.000 0.779 75 E CB 1.132 30.811 29.700 -0.034 0.000 1.278 75 E HN 1.234 nan 8.360 nan 0.000 0.456 76 G N 1.889 110.680 108.800 -0.015 0.000 2.552 76 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.265 76 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.265 76 G C 0.357 175.278 174.900 0.035 0.000 1.234 76 G CA 0.241 45.347 45.100 0.010 0.000 0.944 76 G HN 0.608 nan 8.290 nan 0.000 0.568 77 E N 1.716 121.938 120.200 0.037 0.000 2.485 77 E HA 0.038 4.388 4.350 -0.000 0.000 0.194 77 E C 1.404 178.043 176.600 0.064 0.000 1.098 77 E CA 0.476 56.907 56.400 0.052 0.000 0.878 77 E CB -0.128 29.594 29.700 0.037 0.000 0.939 77 E HN 0.563 nan 8.360 nan 0.000 0.503 78 Q N 0.482 120.318 119.800 0.060 0.000 2.394 78 Q HA 0.243 4.583 4.340 -0.000 0.000 0.248 78 Q C -0.015 176.062 176.000 0.128 0.000 0.992 78 Q CA 0.594 56.438 55.803 0.067 0.000 0.888 78 Q CB 0.979 29.738 28.738 0.036 0.000 1.257 78 Q HN -0.091 nan 8.270 nan 0.000 0.462 79 K N -0.040 120.438 120.400 0.130 0.000 2.495 79 K HA 0.603 4.923 4.320 -0.000 0.000 0.268 79 K C -1.478 175.216 176.600 0.156 0.000 1.008 79 K CA -0.800 55.596 56.287 0.181 0.000 0.882 79 K CB 2.154 34.727 32.500 0.122 0.000 1.443 79 K HN 0.453 nan 8.250 nan 0.000 0.447 80 V N -1.344 118.675 119.914 0.176 0.000 2.588 80 V HA 0.746 4.866 4.120 -0.000 0.000 0.304 80 V C -0.641 175.527 176.094 0.123 0.000 1.042 80 V CA -0.834 61.561 62.300 0.158 0.000 0.877 80 V CB 1.414 33.359 31.823 0.203 0.000 0.996 80 V HN 0.516 nan 8.190 nan 0.000 0.425 81 V N 1.577 121.558 119.914 0.113 0.000 2.409 81 V HA 0.936 5.056 4.120 -0.000 0.000 0.291 81 V C 0.734 176.889 176.094 0.102 0.000 1.020 81 V CA 0.010 62.364 62.300 0.089 0.000 0.848 81 V CB 0.791 32.657 31.823 0.071 0.000 0.990 81 V HN 1.373 nan 8.190 nan 0.000 0.430 82 G N 2.934 111.789 108.800 0.092 0.000 2.432 82 G HA2 0.410 4.370 3.960 -0.000 0.000 0.239 82 G HA3 0.410 4.370 3.960 -0.000 0.000 0.239 82 G C 0.263 175.212 174.900 0.082 0.000 1.291 82 G CA -0.313 44.846 45.100 0.099 0.000 0.863 82 G HN 0.859 nan 8.290 nan 0.000 0.560 83 L N 0.285 121.559 121.223 0.085 0.000 2.445 83 L HA 0.401 4.741 4.340 -0.000 0.000 0.207 83 L C 0.883 177.783 176.870 0.050 0.000 1.053 83 L CA 0.445 55.322 54.840 0.063 0.000 0.841 83 L CB 0.339 42.434 42.059 0.060 0.000 1.074 83 L HN 0.413 nan 8.230 nan 0.000 0.479 84 E N 0.411 120.645 120.200 0.057 0.000 2.321 84 E HA 0.433 4.782 4.350 -0.000 0.000 0.278 84 E C -1.788 174.846 176.600 0.056 0.000 0.902 84 E CA -0.374 56.053 56.400 0.044 0.000 0.758 84 E CB 3.427 33.144 29.700 0.029 0.000 1.213 84 E HN 0.013 nan 8.360 nan 0.000 0.426 85 I N 3.187 123.785 120.570 0.046 0.000 2.647 85 I HA 0.482 4.652 4.170 -0.000 0.000 0.295 85 I C -1.747 174.387 176.117 0.029 0.000 1.078 85 I CA -0.616 60.714 61.300 0.050 0.000 1.048 85 I CB 1.670 39.703 38.000 0.056 0.000 1.239 85 I HN 0.575 nan 8.210 nan 0.000 0.421 86 N N 5.802 124.514 118.700 0.020 0.000 2.277 86 N HA 0.889 5.629 4.740 -0.000 0.000 0.286 86 N C -1.653 173.839 175.510 -0.031 0.000 1.140 86 N CA -0.672 52.373 53.050 -0.009 0.000 0.799 86 N CB 2.292 40.772 38.487 -0.011 0.000 1.596 86 N HN 0.725 nan 8.380 nan 0.000 0.473 87 A N 0.974 123.741 122.820 -0.088 0.000 2.574 87 A HA 0.679 4.999 4.320 -0.000 0.000 0.297 87 A C -1.681 175.733 177.584 -0.285 0.000 1.062 87 A CA -0.873 51.076 52.037 -0.146 0.000 0.686 87 A CB 1.088 20.017 19.000 -0.119 0.000 1.285 87 A HN 0.764 nan 8.150 nan 0.000 0.403 88 N N 1.167 119.722 118.700 -0.241 0.000 2.362 88 N HA 0.547 5.287 4.740 -0.000 0.000 0.298 88 N C -1.343 174.029 175.510 -0.230 0.000 1.048 88 N CA -0.518 52.387 53.050 -0.241 0.000 0.858 88 N CB 0.980 39.400 38.487 -0.112 0.000 1.218 88 N HN 0.593 nan 8.380 nan 0.000 0.488 89 H N 1.624 120.679 119.070 -0.025 0.000 2.641 89 H HA 0.156 4.712 4.556 -0.000 0.000 0.295 89 H C 0.853 176.162 175.328 -0.033 0.000 1.070 89 H CA -0.433 55.597 56.048 -0.030 0.000 1.257 89 H CB 0.667 30.414 29.762 -0.024 0.000 1.393 89 H HN 0.421 nan 8.280 nan 0.000 0.464 90 V N 1.181 121.132 119.914 0.060 0.000 3.471 90 V HA 0.294 4.414 4.120 -0.000 0.000 0.258 90 V C 0.894 176.997 176.094 0.015 0.000 1.192 90 V CA 0.388 62.699 62.300 0.019 0.000 1.116 90 V CB 0.236 32.052 31.823 -0.012 0.000 0.792 90 V HN 0.470 nan 8.190 nan 0.000 0.459 91 R N -0.272 120.238 120.500 0.016 0.000 2.604 91 R HA 0.536 4.876 4.340 -0.000 0.000 0.270 91 R C -0.631 175.669 176.300 -0.001 0.000 1.052 91 R CA -0.186 55.917 56.100 0.005 0.000 0.902 91 R CB 2.271 32.573 30.300 0.002 0.000 1.233 91 R HN 0.308 nan 8.270 nan 0.000 0.455 92 S N 0.680 116.375 115.700 -0.007 0.000 2.640 92 S HA 0.784 5.254 4.470 -0.000 0.000 0.262 92 S C -0.681 173.917 174.600 -0.003 0.000 1.232 92 S CA 0.043 58.234 58.200 -0.015 0.000 0.988 92 S CB 1.265 64.455 63.200 -0.015 0.000 1.034 92 S HN 0.727 nan 8.310 nan 0.000 0.569 93 A N 0.335 123.155 122.820 -0.000 0.000 2.573 93 A HA 0.593 4.913 4.320 -0.000 0.000 0.299 93 A C -0.216 177.376 177.584 0.013 0.000 1.060 93 A CA -0.858 51.186 52.037 0.010 0.000 0.736 93 A CB 0.820 19.828 19.000 0.013 0.000 1.280 93 A HN 0.877 nan 8.150 nan 0.000 0.401 94 R N 0.852 121.363 120.500 0.017 0.000 2.549 94 R HA 0.441 4.781 4.340 -0.000 0.000 0.399 94 R C -0.126 176.186 176.300 0.019 0.000 0.964 94 R CA 0.448 56.560 56.100 0.021 0.000 1.173 94 R CB 0.403 30.717 30.300 0.023 0.000 1.535 94 R HN 0.789 nan 8.270 nan 0.000 0.551 95 E N -0.543 119.668 120.200 0.018 0.000 2.429 95 E HA 0.529 4.878 4.350 -0.000 0.000 0.280 95 E C -0.205 176.405 176.600 0.017 0.000 1.068 95 E CA -0.970 55.440 56.400 0.017 0.000 0.837 95 E CB 0.822 30.531 29.700 0.015 0.000 1.357 95 E HN 0.087 nan 8.360 nan 0.000 0.455 96 G N 0.777 109.585 108.800 0.014 0.000 2.552 96 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.265 96 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.265 96 G C -0.676 174.232 174.900 0.014 0.000 1.234 96 G CA 0.217 45.325 45.100 0.014 0.000 0.944 96 G HN 0.661 nan 8.290 nan 0.000 0.568 97 R N -0.856 119.653 120.500 0.016 0.000 2.744 97 R HA 0.623 4.963 4.340 -0.000 0.000 0.279 97 R C 0.010 176.326 176.300 0.026 0.000 0.977 97 R CA -0.390 55.719 56.100 0.015 0.000 0.906 97 R CB 2.413 32.718 30.300 0.008 0.000 1.197 97 R HN 1.072 nan 8.270 nan 0.000 0.463 98 V N -0.709 119.222 119.914 0.028 0.000 2.834 98 V HA 0.645 4.765 4.120 -0.000 0.000 0.313 98 V C -0.209 175.915 176.094 0.050 0.000 1.060 98 V CA -0.931 61.399 62.300 0.051 0.000 0.989 98 V CB 1.716 33.566 31.823 0.045 0.000 1.041 98 V HN 0.775 nan 8.190 nan 0.000 0.459 99 R N 1.841 122.401 120.500 0.099 0.000 2.480 99 R HA 0.675 5.015 4.340 -0.000 0.000 0.306 99 R C -0.131 176.264 176.300 0.158 0.000 0.958 99 R CA -0.184 55.972 56.100 0.094 0.000 0.861 99 R CB 1.660 32.008 30.300 0.082 0.000 1.171 99 R HN 1.157 nan 8.270 nan 0.000 0.445 100 G N 2.292 111.142 108.800 0.083 0.000 2.348 100 G HA2 0.468 4.428 3.960 -0.000 0.000 0.312 100 G HA3 0.468 4.428 3.960 -0.000 0.000 0.312 100 G C -1.058 173.925 174.900 0.138 0.000 1.126 100 G CA -0.441 44.721 45.100 0.104 0.000 0.865 100 G HN 0.382 nan 8.290 nan 0.000 0.474 101 V N 1.988 122.030 119.914 0.213 0.000 2.376 101 V HA 0.318 4.438 4.120 -0.000 0.000 0.287 101 V C -0.106 176.117 176.094 0.215 0.000 1.015 101 V CA -1.025 61.403 62.300 0.214 0.000 0.834 101 V CB 1.019 32.992 31.823 0.251 0.000 1.001 101 V HN 0.903 nan 8.190 nan 0.000 0.428 102 C N 6.883 126.315 119.300 0.219 0.000 2.341 102 C HA 0.895 5.355 4.460 -0.000 0.000 0.338 102 C C -0.084 175.112 174.990 0.342 0.000 1.257 102 C CA -0.497 58.678 59.018 0.262 0.000 1.883 102 C CB 0.456 28.324 27.740 0.213 0.000 2.334 102 C HN 1.071 nan 8.230 nan 0.000 0.524 103 K N 6.254 126.887 120.400 0.389 0.000 2.512 103 K HA 0.760 5.080 4.320 -0.000 0.000 0.263 103 K C -3.245 173.551 176.600 0.326 0.000 0.966 103 K CA -1.246 55.250 56.287 0.350 0.000 0.851 103 K CB 2.162 34.774 32.500 0.188 0.000 1.395 103 K HN 0.432 nan 8.250 nan 0.000 0.440 104 P HA 0.205 nan 4.420 nan 0.000 0.282 104 P C -0.236 176.931 177.300 -0.222 0.000 1.249 104 P CA -0.624 62.231 63.100 -0.408 0.000 0.806 104 P CB 1.312 32.634 31.700 -0.629 0.000 0.984 105 L N 0.392 121.465 121.223 -0.250 0.000 2.803 105 L HA 0.296 4.636 4.340 -0.000 0.000 0.246 105 L C 0.367 177.209 176.870 -0.048 0.000 1.100 105 L CA 0.278 55.057 54.840 -0.102 0.000 0.919 105 L CB 0.084 42.115 42.059 -0.046 0.000 1.285 105 L HN 0.539 nan 8.230 nan 0.000 0.522 106 H N -0.007 118.894 119.070 -0.282 0.000 3.151 106 H HA 0.437 4.993 4.556 -0.001 0.000 0.333 106 H C -1.627 173.532 175.328 -0.282 0.000 1.093 106 H CA -0.591 55.329 56.048 -0.214 0.000 1.342 106 H CB 1.035 30.729 29.762 -0.114 0.000 1.983 106 H HN -0.103 nan 8.280 nan 0.000 0.503 107 L N 5.212 125.975 121.223 -0.767 0.000 2.488 107 L HA 0.515 4.855 4.340 -0.000 0.000 0.250 107 L C 0.908 177.392 176.870 -0.643 0.000 1.280 107 L CA -0.339 54.142 54.840 -0.599 0.000 0.929 107 L CB 1.170 43.000 42.059 -0.383 0.000 1.200 107 L HN 0.754 nan 8.230 nan 0.000 0.495 108 G N -0.142 108.157 108.800 -0.836 0.000 2.563 108 G HA2 0.272 4.232 3.960 -0.000 0.000 0.283 108 G HA3 0.272 4.232 3.960 -0.000 0.000 0.283 108 G C 0.974 175.729 174.900 -0.241 0.000 1.309 108 G CA 0.266 45.105 45.100 -0.435 0.000 1.022 108 G HN 0.461 nan 8.290 nan 0.000 0.501 109 S N -1.216 114.376 115.700 -0.181 0.000 2.436 109 S HA -0.006 4.464 4.470 -0.000 0.000 0.228 109 S C 1.859 176.352 174.600 -0.178 0.000 1.014 109 S CA 0.562 58.676 58.200 -0.143 0.000 0.950 109 S CB 0.018 63.159 63.200 -0.098 0.000 0.784 109 S HN 0.550 nan 8.310 nan 0.000 0.504 110 R N 0.335 120.627 120.500 -0.348 0.000 2.316 110 R HA 0.280 4.620 4.340 -0.000 0.000 0.201 110 R C -0.321 175.773 176.300 -0.344 0.000 0.888 110 R CA 0.463 56.336 56.100 -0.379 0.000 1.041 110 R CB 0.361 30.401 30.300 -0.434 0.000 1.115 110 R HN 0.700 nan 8.270 nan 0.000 0.559 111 H N -1.457 117.645 119.070 0.053 0.000 3.014 111 H HA 0.430 4.985 4.556 -0.000 0.000 0.337 111 H C -1.298 174.055 175.328 0.041 0.000 1.320 111 H CA -1.126 54.966 56.048 0.073 0.000 1.128 111 H CB 0.714 30.533 29.762 0.096 0.000 1.862 111 H HN -0.201 nan 8.280 nan 0.000 0.536 112 Q N 0.148 120.081 119.800 0.220 0.000 2.528 112 Q HA 0.788 5.128 4.340 -0.000 0.000 0.289 112 Q C -1.335 174.703 176.000 0.064 0.000 1.091 112 Q CA -1.460 54.368 55.803 0.042 0.000 0.797 112 Q CB 3.733 32.490 28.738 0.031 0.000 1.466 112 Q HN 0.401 nan 8.270 nan 0.000 0.436 113 V N 0.850 120.676 119.914 -0.147 0.000 2.612 113 V HA 0.459 4.579 4.120 -0.000 0.000 0.301 113 V C -1.642 174.298 176.094 -0.256 0.000 1.059 113 V CA -0.727 61.540 62.300 -0.056 0.000 0.886 113 V CB 1.063 32.894 31.823 0.014 0.000 1.007 113 V HN 0.660 nan 8.190 nan 0.000 0.426 114 W N 2.251 123.602 121.300 0.084 0.000 2.706 114 W HA 0.747 5.407 4.660 0.000 0.000 0.346 114 W C -0.079 176.482 176.519 0.070 0.000 1.071 114 W CA -0.547 56.848 57.345 0.082 0.000 1.206 114 W CB 1.548 31.069 29.460 0.102 0.000 1.413 114 W HN 0.479 nan 8.180 nan 0.000 0.542 115 Q N 2.227 122.214 119.800 0.313 0.000 2.310 115 Q HA 0.605 4.944 4.340 -0.000 0.000 0.270 115 Q C -1.660 174.464 176.000 0.207 0.000 1.025 115 Q CA -0.653 55.268 55.803 0.196 0.000 0.772 115 Q CB 1.161 29.976 28.738 0.128 0.000 1.253 115 Q HN 0.509 nan 8.270 nan 0.000 0.450 116 I N 3.159 123.822 120.570 0.155 0.000 2.418 116 I HA 0.318 4.487 4.170 -0.000 0.000 0.287 116 I C -0.532 175.627 176.117 0.070 0.000 1.008 116 I CA -0.269 61.111 61.300 0.132 0.000 1.104 116 I CB 1.924 39.992 38.000 0.113 0.000 1.264 116 I HN 0.541 nan 8.210 nan 0.000 0.438 117 E N 6.258 126.502 120.200 0.073 0.000 2.191 117 E HA 0.690 5.040 4.350 -0.000 0.000 0.274 117 E C -0.924 175.607 176.600 -0.115 0.000 0.948 117 E CA -0.727 55.624 56.400 -0.082 0.000 0.802 117 E CB 2.597 32.240 29.700 -0.095 0.000 1.137 117 E HN 0.421 nan 8.360 nan 0.000 0.397 118 I N 2.996 123.379 120.570 -0.312 0.000 2.436 118 I HA 0.360 4.530 4.170 -0.000 0.000 0.289 118 I C -0.987 174.919 176.117 -0.352 0.000 1.010 118 I CA -0.649 60.556 61.300 -0.158 0.000 1.098 118 I CB 0.777 38.749 38.000 -0.047 0.000 1.266 118 I HN 0.368 nan 8.210 nan 0.000 0.434 119 F N 3.153 123.115 119.950 0.020 0.000 2.556 119 F HA 0.440 4.967 4.527 -0.000 0.000 0.327 119 F C 0.445 176.251 175.800 0.011 0.000 1.059 119 F CA -0.919 57.091 58.000 0.017 0.000 0.953 119 F CB 0.822 39.830 39.000 0.013 0.000 1.227 119 F HN 0.442 nan 8.300 nan 0.000 0.478 120 D N -0.396 120.123 120.400 0.198 0.000 2.496 120 D HA 0.135 4.775 4.640 -0.000 0.000 0.283 120 D C 0.874 177.235 176.300 0.102 0.000 1.214 120 D CA -0.196 53.871 54.000 0.112 0.000 1.089 120 D CB 0.174 41.019 40.800 0.074 0.000 1.141 120 D HN 0.367 nan 8.370 nan 0.000 0.580 121 E N -0.340 119.898 120.200 0.062 0.000 2.031 121 E HA -0.139 4.211 4.350 -0.000 0.000 0.193 121 E C 1.704 178.327 176.600 0.038 0.000 0.994 121 E CA 1.162 57.587 56.400 0.042 0.000 0.800 121 E CB -0.308 29.409 29.700 0.028 0.000 0.752 121 E HN 0.315 nan 8.360 nan 0.000 0.447 122 K N -0.349 120.078 120.400 0.045 0.000 2.585 122 K HA -0.008 4.311 4.320 -0.000 0.000 0.194 122 K C 0.993 177.623 176.600 0.048 0.000 1.037 122 K CA 0.741 57.052 56.287 0.039 0.000 0.964 122 K CB -0.408 32.116 32.500 0.040 0.000 0.787 122 K HN 0.348 nan 8.250 nan 0.000 0.488 123 G N 0.891 109.736 108.800 0.075 0.000 2.143 123 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.248 123 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.248 123 G C -0.331 174.720 174.900 0.252 0.000 0.991 123 G CA 0.096 45.241 45.100 0.074 0.000 0.689 123 G HN 0.319 nan 8.290 nan 0.000 0.522 124 R N -0.714 119.929 120.500 0.238 0.000 2.410 124 R HA 0.569 4.909 4.340 -0.000 0.000 0.288 124 R C 0.430 176.859 176.300 0.216 0.000 1.051 124 R CA -0.943 55.287 56.100 0.216 0.000 1.021 124 R CB 1.130 31.493 30.300 0.106 0.000 1.032 124 R HN 0.201 nan 8.270 nan 0.000 0.481 125 L N 2.094 123.372 121.223 0.091 0.000 2.453 125 L HA 0.010 4.350 4.340 -0.000 0.000 0.272 125 L C -0.041 176.749 176.870 -0.133 0.000 1.182 125 L CA 0.568 55.269 54.840 -0.232 0.000 0.858 125 L CB 0.863 42.785 42.059 -0.227 0.000 1.120 125 L HN 0.806 nan 8.230 nan 0.000 0.474 126 C N 2.648 121.844 119.300 -0.174 0.000 3.449 126 C HA 0.383 4.843 4.460 -0.000 0.000 0.404 126 C C 0.279 175.247 174.990 -0.037 0.000 1.383 126 C CA -0.467 58.512 59.018 -0.066 0.000 1.936 126 C CB -0.512 27.211 27.740 -0.029 0.000 2.738 126 C HN 0.851 nan 8.230 nan 0.000 0.663 127 C N 0.868 120.108 119.300 -0.100 0.000 2.931 127 C HA 0.649 5.109 4.460 -0.000 0.000 0.370 127 C C -0.854 174.072 174.990 -0.107 0.000 1.071 127 C CA -0.210 58.788 59.018 -0.033 0.000 1.266 127 C CB 0.688 28.471 27.740 0.071 0.000 1.691 127 C HN 0.351 nan 8.230 nan 0.000 0.511 128 S N 3.924 119.573 115.700 -0.085 0.000 2.640 128 S HA 0.752 5.222 4.470 -0.000 0.000 0.320 128 S C -0.530 174.043 174.600 -0.044 0.000 1.097 128 S CA -0.073 58.082 58.200 -0.076 0.000 1.092 128 S CB 1.150 64.306 63.200 -0.072 0.000 0.988 128 S HN 1.145 nan 8.310 nan 0.000 0.470 129 S N 3.937 119.631 115.700 -0.011 0.000 2.648 129 S HA 0.741 5.210 4.470 -0.000 0.000 0.305 129 S C -1.000 173.629 174.600 0.048 0.000 1.094 129 S CA -0.758 57.449 58.200 0.012 0.000 0.983 129 S CB 1.209 64.426 63.200 0.028 0.000 1.101 129 S HN 0.799 nan 8.310 nan 0.000 0.514 130 R N 1.152 121.686 120.500 0.056 0.000 2.621 130 R HA 0.570 4.910 4.340 -0.000 0.000 0.284 130 R C -2.000 174.364 176.300 0.107 0.000 0.998 130 R CA -0.720 55.431 56.100 0.086 0.000 0.895 130 R CB 1.805 32.138 30.300 0.054 0.000 1.195 130 R HN 0.579 nan 8.270 nan 0.000 0.450 131 L N 1.587 122.912 121.223 0.170 0.000 2.409 131 L HA 0.481 4.821 4.340 -0.000 0.000 0.272 131 L C -1.118 175.887 176.870 0.226 0.000 0.980 131 L CA 0.052 55.004 54.840 0.188 0.000 0.826 131 L CB 2.378 44.564 42.059 0.212 0.000 1.268 131 L HN 0.480 nan 8.230 nan 0.000 0.407 132 T N 3.293 117.944 114.554 0.161 0.000 2.771 132 T HA 0.639 4.989 4.350 -0.000 0.000 0.281 132 T C -0.124 174.681 174.700 0.175 0.000 0.982 132 T CA -0.250 61.942 62.100 0.153 0.000 0.978 132 T CB 0.979 69.893 68.868 0.077 0.000 0.930 132 T HN 0.799 nan 8.240 nan 0.000 0.447 133 T N 0.049 114.741 114.554 0.229 0.000 2.932 133 T HA 0.829 5.179 4.350 -0.000 0.000 0.289 133 T C -0.432 174.398 174.700 0.217 0.000 1.039 133 T CA -1.040 61.193 62.100 0.222 0.000 1.024 133 T CB 1.745 70.784 68.868 0.286 0.000 1.090 133 T HN 0.610 nan 8.240 nan 0.000 0.496 134 A N 2.309 125.237 122.820 0.180 0.000 2.317 134 A HA 0.733 5.053 4.320 -0.000 0.000 0.327 134 A C -0.118 177.551 177.584 0.141 0.000 1.178 134 A CA -1.049 51.094 52.037 0.177 0.000 0.817 134 A CB 0.319 19.402 19.000 0.139 0.000 1.189 134 A HN 0.914 nan 8.150 nan 0.000 0.489 135 I N 3.418 124.054 120.570 0.111 0.000 2.304 135 I HA 0.216 4.386 4.170 -0.000 0.000 0.291 135 I C -0.587 175.565 176.117 0.058 0.000 1.018 135 I CA -0.010 61.337 61.300 0.078 0.000 1.260 135 I CB 0.784 38.807 38.000 0.037 0.000 1.390 135 I HN 0.484 nan 8.210 nan 0.000 0.475 136 L N 6.309 127.572 121.223 0.066 0.000 2.309 136 L HA 0.436 4.776 4.340 -0.000 0.000 0.282 136 L C 0.439 177.336 176.870 0.044 0.000 1.036 136 L CA -0.853 54.019 54.840 0.052 0.000 0.806 136 L CB 1.254 43.347 42.059 0.056 0.000 1.220 136 L HN 0.507 nan 8.230 nan 0.000 0.429 137 E N 0.000 120.219 120.200 0.032 0.000 2.725 137 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 137 E CA 0.000 56.416 56.400 0.026 0.000 0.976 137 E CB 0.000 29.710 29.700 0.017 0.000 0.812 137 E HN 0.000 nan 8.360 nan 0.000 0.440