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 1d6q_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFERcELAR TLKRLGMDGY RGISLANWMc LAKWESGYNT RATNYNAGDR DATA SEQUENCE STDYGIFQIN SRYWcNDGKT PGAVNAcHLS cSALLQDNIA DAVAcAKRVV DATA SEQUENCE REPQGIRAWV AWRNRcQNRD VRQYVQGcGV 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.608 176.600 0.013 0.000 0.988 1 K CA 0.000 56.256 56.287 -0.052 0.000 0.838 1 K CB 0.000 32.395 32.500 -0.175 0.000 1.064 2 V N 4.951 124.856 119.914 -0.014 0.000 2.311 2 V HA 0.394 4.512 4.120 -0.003 0.000 0.275 2 V C -0.242 175.885 176.094 0.056 0.000 1.022 2 V CA -0.553 61.797 62.300 0.084 0.000 0.830 2 V CB 0.150 32.011 31.823 0.063 0.000 1.012 2 V HN 0.582 nan 8.190 nan 0.000 0.452 3 F N 2.562 122.514 119.950 0.003 0.000 2.490 3 F HA 0.272 4.798 4.527 -0.002 0.000 0.336 3 F C 1.158 176.908 175.800 -0.084 0.000 1.178 3 F CA 0.100 58.056 58.000 -0.072 0.000 1.301 3 F CB 0.656 39.558 39.000 -0.163 0.000 1.175 3 F HN 0.379 nan 8.300 nan 0.000 0.593 4 E N 1.357 121.593 120.200 0.060 0.000 2.277 4 E HA 0.172 4.520 4.350 -0.003 0.000 0.274 4 E C 0.948 177.467 176.600 -0.135 0.000 1.022 4 E CA -0.437 55.960 56.400 -0.005 0.000 0.853 4 E CB 1.211 30.904 29.700 -0.012 0.000 1.086 4 E HN 0.543 nan 8.360 nan 0.000 0.397 5 R N 1.706 122.092 120.500 -0.189 0.000 2.154 5 R HA -0.233 4.105 4.340 -0.003 0.000 0.236 5 R C 1.760 177.943 176.300 -0.196 0.000 1.121 5 R CA 2.644 58.558 56.100 -0.310 0.000 0.915 5 R CB -0.530 29.742 30.300 -0.046 0.000 0.856 5 R HN 0.600 nan 8.270 nan 0.000 0.431 6 c N 0.475 119.028 118.600 -0.078 0.000 2.419 6 c HA -0.031 4.537 4.570 -0.003 0.000 0.281 6 c C 2.525 176.596 174.090 -0.032 0.000 1.336 6 c CA 0.627 56.931 56.329 -0.041 0.000 1.770 6 c CB -0.933 41.568 42.510 -0.015 0.000 1.929 6 c HN 0.645 nan 8.230 nan 0.000 0.509 7 E N 0.577 120.766 120.200 -0.018 0.000 2.072 7 E HA -0.213 4.135 4.350 -0.003 0.000 0.191 7 E C 2.060 178.708 176.600 0.080 0.000 0.985 7 E CA 0.992 57.418 56.400 0.044 0.000 0.801 7 E CB -0.136 29.603 29.700 0.065 0.000 0.750 7 E HN 0.512 nan 8.360 nan 0.000 0.452 8 L N 0.917 122.135 121.223 -0.010 0.000 2.056 8 L HA -0.048 4.289 4.340 -0.003 0.000 0.207 8 L C 2.289 179.054 176.870 -0.175 0.000 1.078 8 L CA 2.080 56.789 54.840 -0.218 0.000 0.749 8 L CB -0.784 40.964 42.059 -0.519 0.000 0.901 8 L HN 0.140 nan 8.230 nan 0.000 0.433 9 A N -0.252 122.497 122.820 -0.118 0.000 1.892 9 A HA -0.252 4.066 4.320 -0.003 0.000 0.218 9 A C 2.432 179.996 177.584 -0.033 0.000 1.188 9 A CA 2.074 54.080 52.037 -0.051 0.000 0.631 9 A CB -0.568 18.424 19.000 -0.013 0.000 0.822 9 A HN 0.523 nan 8.150 nan 0.000 0.447 10 R N -1.325 119.161 120.500 -0.023 0.000 2.090 10 R HA -0.045 4.293 4.340 -0.003 0.000 0.228 10 R C 2.238 178.526 176.300 -0.018 0.000 1.110 10 R CA 1.558 57.651 56.100 -0.011 0.000 0.973 10 R CB -0.652 29.648 30.300 0.000 0.000 0.869 10 R HN 0.523 nan 8.270 nan 0.000 0.440 11 T N 1.833 116.375 114.554 -0.021 0.000 2.746 11 T HA -0.066 4.282 4.350 -0.003 0.000 0.267 11 T C 1.896 176.547 174.700 -0.080 0.000 1.039 11 T CA 0.994 63.080 62.100 -0.024 0.000 1.142 11 T CB -0.100 68.780 68.868 0.020 0.000 0.866 11 T HN 0.124 nan 8.240 nan 0.000 0.444 12 L N 0.607 121.759 121.223 -0.119 0.000 2.093 12 L HA -0.085 4.253 4.340 -0.003 0.000 0.208 12 L C 2.620 179.422 176.870 -0.113 0.000 1.085 12 L CA 1.309 56.058 54.840 -0.152 0.000 0.755 12 L CB -0.454 41.510 42.059 -0.158 0.000 0.904 12 L HN 0.230 nan 8.230 nan 0.000 0.435 13 K N 0.604 120.969 120.400 -0.058 0.000 2.057 13 K HA -0.199 4.119 4.320 -0.003 0.000 0.207 13 K C 2.260 178.842 176.600 -0.031 0.000 1.049 13 K CA 1.293 57.565 56.287 -0.026 0.000 0.931 13 K CB -0.101 32.398 32.500 -0.002 0.000 0.714 13 K HN -0.003 nan 8.250 nan 0.000 0.440 14 R N 0.097 120.577 120.500 -0.033 0.000 2.105 14 R HA -0.040 4.298 4.340 -0.003 0.000 0.239 14 R C 1.575 177.849 176.300 -0.043 0.000 1.135 14 R CA 1.487 57.570 56.100 -0.028 0.000 0.967 14 R CB -0.192 30.095 30.300 -0.022 0.000 0.861 14 R HN 0.267 nan 8.270 nan 0.000 0.442 15 L N -0.222 120.957 121.223 -0.074 0.000 2.627 15 L HA 0.185 4.523 4.340 -0.003 0.000 0.232 15 L C 0.850 177.646 176.870 -0.124 0.000 1.150 15 L CA 0.300 55.077 54.840 -0.105 0.000 0.917 15 L CB 0.193 42.165 42.059 -0.145 0.000 1.104 15 L HN 0.447 nan 8.230 nan 0.000 0.445 16 G N 0.030 108.784 108.800 -0.076 0.000 2.221 16 G HA2 -0.292 3.666 3.960 -0.003 0.000 0.265 16 G HA3 -0.292 3.666 3.960 -0.003 0.000 0.265 16 G C 0.782 175.653 174.900 -0.048 0.000 1.041 16 G CA 0.209 45.289 45.100 -0.034 0.000 0.807 16 G HN 0.202 nan 8.290 nan 0.000 0.502 17 M N -0.099 119.423 119.600 -0.130 0.000 2.510 17 M HA 0.137 4.615 4.480 -0.003 0.000 0.256 17 M C 0.909 177.290 176.300 0.135 0.000 1.132 17 M CA 0.242 55.416 55.300 -0.211 0.000 1.105 17 M CB -0.325 31.891 32.600 -0.641 0.000 1.375 17 M HN 0.329 nan 8.290 nan 0.000 0.477 18 D N 0.862 121.341 120.400 0.130 0.000 2.346 18 D HA 0.336 4.974 4.640 -0.003 0.000 0.260 18 D C 1.164 177.581 176.300 0.195 0.000 1.252 18 D CA 1.230 55.344 54.000 0.189 0.000 0.895 18 D CB 0.250 41.117 40.800 0.112 0.000 1.097 18 D HN 0.527 nan 8.370 nan 0.000 0.489 19 G N 3.500 112.432 108.800 0.221 0.000 2.148 19 G HA2 -0.334 3.624 3.960 -0.003 0.000 0.254 19 G HA3 -0.334 3.624 3.960 -0.003 0.000 0.254 19 G C 0.172 175.160 174.900 0.147 0.000 0.981 19 G CA 0.241 45.425 45.100 0.138 0.000 0.670 19 G HN 0.614 nan 8.290 nan 0.000 0.528 20 Y N 1.722 122.123 120.300 0.170 0.000 2.569 20 Y HA 0.400 4.948 4.550 -0.003 0.000 0.332 20 Y C 1.503 177.475 175.900 0.119 0.000 1.120 20 Y CA 0.340 58.529 58.100 0.148 0.000 1.416 20 Y CB 0.399 38.971 38.460 0.187 0.000 1.210 20 Y HN 0.369 nan 8.280 nan 0.000 0.528 21 R N 4.341 124.515 120.500 -0.543 0.000 3.641 21 R HA -0.210 4.128 4.340 -0.003 0.000 0.286 21 R C 0.767 176.971 176.300 -0.159 0.000 1.153 21 R CA 1.045 56.934 56.100 -0.351 0.000 0.775 21 R CB -1.803 28.338 30.300 -0.265 0.000 1.215 21 R HN 1.593 nan 8.270 nan 0.000 0.474 22 G N -0.448 108.286 108.800 -0.110 0.000 2.148 22 G HA2 -0.310 3.648 3.960 -0.003 0.000 0.254 22 G HA3 -0.310 3.648 3.960 -0.003 0.000 0.254 22 G C 0.256 175.114 174.900 -0.069 0.000 0.981 22 G CA 0.416 45.475 45.100 -0.069 0.000 0.670 22 G HN 0.430 nan 8.290 nan 0.000 0.528 23 I N 2.229 122.763 120.570 -0.060 0.000 2.321 23 I HA 0.388 4.556 4.170 -0.003 0.000 0.291 23 I C 1.191 177.287 176.117 -0.035 0.000 0.998 23 I CA -0.357 60.833 61.300 -0.184 0.000 1.227 23 I CB 1.537 39.211 38.000 -0.544 0.000 1.368 23 I HN 0.314 nan 8.210 nan 0.000 0.466 24 S N 5.374 121.054 115.700 -0.033 0.000 2.584 24 S HA 0.099 4.567 4.470 -0.003 0.000 0.270 24 S C 0.911 175.617 174.600 0.177 0.000 1.346 24 S CA -0.592 57.657 58.200 0.080 0.000 1.018 24 S CB 1.185 64.428 63.200 0.072 0.000 0.899 24 S HN 0.603 nan 8.310 nan 0.000 0.542 25 L N 2.105 123.470 121.223 0.238 0.000 2.083 25 L HA 0.042 4.380 4.340 -0.003 0.000 0.209 25 L C 2.705 179.723 176.870 0.247 0.000 1.083 25 L CA 2.224 57.240 54.840 0.294 0.000 0.752 25 L CB -1.388 40.778 42.059 0.178 0.000 0.899 25 L HN 0.978 nan 8.230 nan 0.000 0.433 26 A N -0.768 122.166 122.820 0.190 0.000 1.940 26 A HA -0.238 4.080 4.320 -0.003 0.000 0.219 26 A C 2.165 179.856 177.584 0.177 0.000 1.176 26 A CA 1.963 54.126 52.037 0.210 0.000 0.631 26 A CB -0.719 18.404 19.000 0.205 0.000 0.814 26 A HN 0.586 nan 8.150 nan 0.000 0.446 27 N N -1.282 117.495 118.700 0.128 0.000 2.188 27 N HA -0.159 4.579 4.740 -0.003 0.000 0.184 27 N C 1.640 177.170 175.510 0.034 0.000 1.018 27 N CA 1.331 54.445 53.050 0.108 0.000 0.858 27 N CB -0.304 38.193 38.487 0.017 0.000 0.989 27 N HN 0.774 nan 8.380 nan 0.000 0.426 28 W N 1.023 122.324 121.300 0.001 0.000 2.388 28 W HA 0.027 4.685 4.660 -0.004 0.000 0.294 28 W C 2.417 178.939 176.519 0.004 0.000 1.212 28 W CA 0.108 57.414 57.345 -0.065 0.000 1.271 28 W CB -0.068 29.348 29.460 -0.074 0.000 1.126 28 W HN 0.002 nan 8.180 nan 0.000 0.535 29 M N -0.821 118.934 119.600 0.257 0.000 2.099 29 M HA -0.194 4.284 4.480 -0.003 0.000 0.262 29 M C 2.236 178.521 176.300 -0.024 0.000 1.067 29 M CA 1.234 56.641 55.300 0.178 0.000 1.124 29 M CB -1.937 30.791 32.600 0.213 0.000 1.353 29 M HN 0.189 nan 8.290 nan 0.000 0.410 30 c N 1.313 119.713 118.600 -0.334 0.000 2.429 30 c HA -0.156 4.412 4.570 -0.003 0.000 0.277 30 c C 2.896 176.922 174.090 -0.105 0.000 1.262 30 c CA 1.293 57.182 56.329 -0.734 0.000 1.733 30 c CB -1.266 40.899 42.510 -0.576 0.000 2.010 30 c HN 0.606 nan 8.230 nan 0.000 0.483 31 L N 2.473 123.745 121.223 0.081 0.000 2.056 31 L HA 0.162 4.500 4.340 -0.003 0.000 0.207 31 L C 2.460 179.380 176.870 0.083 0.000 1.078 31 L CA 2.789 57.712 54.840 0.140 0.000 0.749 31 L CB -1.563 40.522 42.059 0.043 0.000 0.901 31 L HN 0.247 nan 8.230 nan 0.000 0.433 32 A N 0.051 122.937 122.820 0.110 0.000 1.930 32 A HA -0.196 4.122 4.320 -0.003 0.000 0.217 32 A C 2.338 179.834 177.584 -0.147 0.000 1.175 32 A CA 1.883 53.952 52.037 0.053 0.000 0.627 32 A CB -0.679 18.372 19.000 0.084 0.000 0.815 32 A HN 0.547 nan 8.150 nan 0.000 0.443 33 K N -0.573 119.642 120.400 -0.309 0.000 1.991 33 K HA -0.194 4.124 4.320 -0.003 0.000 0.212 33 K C 1.500 177.652 176.600 -0.745 0.000 1.049 33 K CA 2.123 57.879 56.287 -0.885 0.000 0.932 33 K CB -0.659 31.375 32.500 -0.777 0.000 0.717 33 K HN 0.632 nan 8.250 nan 0.000 0.441 34 W N 0.847 122.058 121.300 -0.148 0.000 2.678 34 W HA 0.085 4.744 4.660 -0.001 0.000 0.256 34 W C 1.904 178.412 176.519 -0.017 0.000 1.280 34 W CA 0.022 57.326 57.345 -0.069 0.000 1.345 34 W CB 0.322 29.757 29.460 -0.042 0.000 1.118 34 W HN 0.133 nan 8.180 nan 0.000 0.629 35 E N -0.503 119.782 120.200 0.142 0.000 2.140 35 E HA -0.052 4.296 4.350 -0.003 0.000 0.191 35 E C 1.866 178.514 176.600 0.080 0.000 0.973 35 E CA 1.550 58.048 56.400 0.164 0.000 0.829 35 E CB -0.113 29.707 29.700 0.202 0.000 0.781 35 E HN 0.299 nan 8.360 nan 0.000 0.466 36 S N -2.327 113.356 115.700 -0.028 0.000 2.733 36 S HA 0.296 4.764 4.470 -0.003 0.000 0.270 36 S C 1.296 175.816 174.600 -0.134 0.000 1.062 36 S CA 0.411 58.583 58.200 -0.048 0.000 1.256 36 S CB 0.900 64.082 63.200 -0.029 0.000 1.187 36 S HN 0.201 nan 8.310 nan 0.000 0.666 37 G N 1.506 110.117 108.800 -0.315 0.000 2.221 37 G HA2 -0.334 3.624 3.960 -0.003 0.000 0.265 37 G HA3 -0.334 3.624 3.960 -0.003 0.000 0.265 37 G C 0.294 174.999 174.900 -0.325 0.000 1.041 37 G CA 0.173 45.001 45.100 -0.452 0.000 0.807 37 G HN 1.029 nan 8.290 nan 0.000 0.502 38 Y N -3.286 116.957 120.300 -0.096 0.000 4.409 38 Y HA -0.270 4.277 4.550 -0.005 0.000 0.228 38 Y C 1.095 177.006 175.900 0.019 0.000 1.108 38 Y CA 0.572 58.629 58.100 -0.072 0.000 1.955 38 Y CB -1.762 36.694 38.460 -0.005 0.000 1.615 38 Y HN 0.628 nan 8.280 nan 0.000 0.665 39 N N 1.288 120.046 118.700 0.097 0.000 2.426 39 N HA 0.199 4.937 4.740 -0.003 0.000 0.257 39 N C 0.865 176.419 175.510 0.072 0.000 1.002 39 N CA 0.334 53.442 53.050 0.097 0.000 0.942 39 N CB 1.254 39.772 38.487 0.052 0.000 1.112 39 N HN 0.196 nan 8.380 nan 0.000 0.499 40 T N 1.089 115.708 114.554 0.109 0.000 3.072 40 T HA 0.006 4.354 4.350 -0.003 0.000 0.266 40 T C 1.130 175.880 174.700 0.083 0.000 1.127 40 T CA 0.919 63.070 62.100 0.085 0.000 1.107 40 T CB -0.073 68.875 68.868 0.132 0.000 0.910 40 T HN 0.509 nan 8.240 nan 0.000 0.513 41 R N 0.890 121.436 120.500 0.076 0.000 2.334 41 R HA 0.525 4.863 4.340 -0.003 0.000 0.216 41 R C 0.902 177.248 176.300 0.078 0.000 0.905 41 R CA 0.066 56.213 56.100 0.078 0.000 1.064 41 R CB 0.206 30.541 30.300 0.058 0.000 1.046 41 R HN 0.403 nan 8.270 nan 0.000 0.508 42 A N 1.396 124.257 122.820 0.069 0.000 2.548 42 A HA 0.185 4.503 4.320 -0.003 0.000 0.247 42 A C -0.150 177.471 177.584 0.061 0.000 1.067 42 A CA 0.737 52.808 52.037 0.057 0.000 0.757 42 A CB 0.267 19.297 19.000 0.050 0.000 0.996 42 A HN 0.083 nan 8.150 nan 0.000 0.504 43 T N 3.090 117.657 114.554 0.022 0.000 2.921 43 T HA 0.469 4.817 4.350 -0.003 0.000 0.297 43 T C -0.812 173.863 174.700 -0.042 0.000 1.013 43 T CA -0.475 61.591 62.100 -0.057 0.000 0.990 43 T CB 0.943 69.769 68.868 -0.069 0.000 1.023 43 T HN 0.720 nan 8.240 nan 0.000 0.447 44 N N 1.728 120.390 118.700 -0.063 0.000 2.504 44 N HA 0.331 5.069 4.740 -0.003 0.000 0.280 44 N C -1.607 173.917 175.510 0.023 0.000 1.052 44 N CA -0.639 52.414 53.050 0.005 0.000 0.887 44 N CB 1.642 40.148 38.487 0.033 0.000 1.323 44 N HN 0.631 nan 8.380 nan 0.000 0.509 45 Y N 2.391 122.642 120.300 -0.080 0.000 2.304 45 Y HA 0.298 4.846 4.550 -0.004 0.000 0.328 45 Y C -0.258 175.626 175.900 -0.027 0.000 1.123 45 Y CA -0.413 57.647 58.100 -0.066 0.000 1.218 45 Y CB 0.700 39.127 38.460 -0.054 0.000 1.207 45 Y HN 0.427 nan 8.280 nan 0.000 0.495 46 N N 4.880 123.206 118.700 -0.624 0.000 2.609 46 N HA 0.211 4.949 4.740 -0.003 0.000 0.234 46 N C 0.150 175.123 175.510 -0.895 0.000 1.001 46 N CA 0.299 53.033 53.050 -0.526 0.000 0.926 46 N CB 1.395 39.725 38.487 -0.261 0.000 1.130 46 N HN 0.920 nan 8.380 nan 0.000 0.510 47 A N 2.754 125.121 122.820 -0.756 0.000 2.070 47 A HA 0.003 4.321 4.320 -0.003 0.000 0.220 47 A C 1.855 179.291 177.584 -0.247 0.000 1.159 47 A CA 1.646 53.384 52.037 -0.499 0.000 0.656 47 A CB -0.546 18.383 19.000 -0.119 0.000 0.800 47 A HN 0.649 nan 8.150 nan 0.000 0.453 48 G N 0.647 109.322 108.800 -0.208 0.000 2.414 48 G HA2 -0.174 3.783 3.960 -0.003 0.000 0.215 48 G HA3 -0.174 3.783 3.960 -0.003 0.000 0.215 48 G C 1.008 175.845 174.900 -0.105 0.000 1.188 48 G CA 1.276 46.306 45.100 -0.116 0.000 0.783 48 G HN 0.686 nan 8.290 nan 0.000 0.537 49 D N -1.276 119.043 120.400 -0.135 0.000 2.402 49 D HA 0.073 4.711 4.640 -0.003 0.000 0.216 49 D C 0.892 177.135 176.300 -0.095 0.000 1.128 49 D CA -0.657 53.286 54.000 -0.096 0.000 0.833 49 D CB -0.349 40.405 40.800 -0.076 0.000 0.971 49 D HN 0.282 nan 8.370 nan 0.000 0.503 50 R N -0.240 120.174 120.500 -0.143 0.000 3.516 50 R HA -0.159 4.179 4.340 -0.003 0.000 0.271 50 R C -0.403 175.940 176.300 0.072 0.000 1.098 50 R CA 1.010 57.103 56.100 -0.012 0.000 0.732 50 R CB -2.726 27.624 30.300 0.084 0.000 1.152 50 R HN 0.526 nan 8.270 nan 0.000 0.455 51 S N -1.595 114.080 115.700 -0.042 0.000 2.599 51 S HA 0.753 5.221 4.470 -0.003 0.000 0.294 51 S C -0.127 174.519 174.600 0.078 0.000 1.094 51 S CA -0.669 57.559 58.200 0.048 0.000 0.931 51 S CB 3.044 66.234 63.200 -0.016 0.000 1.093 51 S HN 0.091 nan 8.310 nan 0.000 0.488 52 T N 1.710 116.337 114.554 0.122 0.000 2.876 52 T HA 0.558 4.906 4.350 -0.003 0.000 0.289 52 T C -1.672 172.995 174.700 -0.055 0.000 1.014 52 T CA -0.615 61.477 62.100 -0.014 0.000 0.986 52 T CB 1.464 70.192 68.868 -0.234 0.000 1.021 52 T HN 0.630 nan 8.240 nan 0.000 0.458 53 D N 1.163 121.511 120.400 -0.087 0.000 2.193 53 D HA 0.475 5.113 4.640 -0.003 0.000 0.244 53 D C -0.983 175.288 176.300 -0.049 0.000 1.064 53 D CA 0.007 54.045 54.000 0.065 0.000 0.845 53 D CB 0.793 41.670 40.800 0.128 0.000 1.148 53 D HN 0.390 nan 8.370 nan 0.000 0.464 54 Y N 0.624 121.032 120.300 0.180 0.000 2.468 54 Y HA 0.539 5.087 4.550 -0.004 0.000 0.342 54 Y C 1.217 177.208 175.900 0.152 0.000 1.021 54 Y CA -0.433 57.757 58.100 0.150 0.000 1.079 54 Y CB 2.026 40.567 38.460 0.135 0.000 1.226 54 Y HN 0.599 nan 8.280 nan 0.000 0.460 55 G N 1.783 110.749 108.800 0.277 0.000 2.752 55 G HA2 -0.321 3.637 3.960 -0.003 0.000 0.234 55 G HA3 -0.321 3.637 3.960 -0.003 0.000 0.234 55 G C 0.702 175.648 174.900 0.078 0.000 1.367 55 G CA 0.023 45.220 45.100 0.162 0.000 0.879 55 G HN 0.943 nan 8.290 nan 0.000 0.563 56 I N -0.614 119.916 120.570 -0.066 0.000 2.502 56 I HA -0.044 4.124 4.170 -0.003 0.000 0.258 56 I C 1.958 177.891 176.117 -0.306 0.000 1.172 56 I CA 1.848 62.996 61.300 -0.253 0.000 1.430 56 I CB -0.171 37.544 38.000 -0.474 0.000 1.086 56 I HN 0.427 nan 8.210 nan 0.000 0.440 57 F N 0.040 120.041 119.950 0.085 0.000 2.678 57 F HA 0.190 4.716 4.527 -0.002 0.000 0.305 57 F C 0.600 176.614 175.800 0.356 0.000 1.090 57 F CA -0.528 57.545 58.000 0.122 0.000 1.272 57 F CB 0.366 39.433 39.000 0.110 0.000 1.060 57 F HN -0.039 nan 8.300 nan 0.000 0.576 58 Q N 1.402 121.451 119.800 0.415 0.000 2.453 58 Q HA -0.199 4.139 4.340 -0.003 0.000 0.330 58 Q C -0.338 175.933 176.000 0.451 0.000 1.417 58 Q CA 0.678 56.711 55.803 0.383 0.000 0.902 58 Q CB -1.866 27.079 28.738 0.344 0.000 1.154 58 Q HN 0.516 nan 8.270 nan 0.000 0.395 59 I N 0.809 121.648 120.570 0.448 0.000 2.581 59 I HA 0.107 4.275 4.170 -0.003 0.000 0.288 59 I C 1.281 177.656 176.117 0.431 0.000 1.047 59 I CA -0.157 61.383 61.300 0.400 0.000 1.374 59 I CB 0.703 38.906 38.000 0.339 0.000 1.423 59 I HN 0.159 nan 8.210 nan 0.000 0.549 60 N N 3.036 122.027 118.700 0.486 0.000 2.472 60 N HA 0.016 4.754 4.740 -0.003 0.000 0.277 60 N C 0.911 176.640 175.510 0.364 0.000 1.081 60 N CA -0.085 53.218 53.050 0.421 0.000 0.973 60 N CB 1.295 40.028 38.487 0.411 0.000 1.105 60 N HN 0.709 nan 8.380 nan 0.000 0.470 61 S N 3.267 119.144 115.700 0.296 0.000 2.515 61 S HA -0.097 4.371 4.470 -0.003 0.000 0.231 61 S C 1.675 176.284 174.600 0.016 0.000 0.987 61 S CA 0.412 58.743 58.200 0.217 0.000 0.936 61 S CB 0.046 63.451 63.200 0.342 0.000 0.766 61 S HN 0.720 nan 8.310 nan 0.000 0.528 62 R N -0.180 120.244 120.500 -0.127 0.000 2.127 62 R HA 0.107 4.445 4.340 -0.003 0.000 0.217 62 R C 1.214 177.146 176.300 -0.613 0.000 1.074 62 R CA 1.129 56.968 56.100 -0.435 0.000 0.991 62 R CB -0.132 29.741 30.300 -0.711 0.000 0.895 62 R HN 0.582 nan 8.270 nan 0.000 0.450 63 Y N -3.034 117.077 120.300 -0.315 0.000 2.581 63 Y HA 0.174 4.722 4.550 -0.004 0.000 0.271 63 Y C 1.127 176.549 175.900 -0.798 0.000 1.100 63 Y CA -0.276 57.393 58.100 -0.719 0.000 1.281 63 Y CB 0.256 37.975 38.460 -1.236 0.000 1.237 63 Y HN 0.014 nan 8.280 nan 0.000 0.514 64 W N -0.672 120.704 121.300 0.128 0.000 2.952 64 W HA 0.260 4.919 4.660 -0.003 0.000 0.251 64 W C 0.460 176.980 176.519 0.000 0.000 1.144 64 W CA -0.175 57.201 57.345 0.052 0.000 1.551 64 W CB 0.084 29.590 29.460 0.076 0.000 0.978 64 W HN -0.067 nan 8.180 nan 0.000 0.648 65 c N 0.193 118.922 118.600 0.215 0.000 2.779 65 c HA 0.726 5.294 4.570 -0.003 0.000 0.314 65 c C -0.476 173.625 174.090 0.019 0.000 1.231 65 c CA -1.174 55.206 56.329 0.085 0.000 1.652 65 c CB 0.964 43.505 42.510 0.052 0.000 2.198 65 c HN 0.206 nan 8.230 nan 0.000 0.483 66 N N 0.832 119.518 118.700 -0.023 0.000 2.408 66 N HA 0.484 5.222 4.740 -0.003 0.000 0.280 66 N C -0.173 175.307 175.510 -0.051 0.000 1.002 66 N CA -0.156 52.878 53.050 -0.027 0.000 0.907 66 N CB 1.212 39.687 38.487 -0.021 0.000 1.161 66 N HN 0.872 nan 8.380 nan 0.000 0.488 67 D N 2.024 122.415 120.400 -0.015 0.000 2.513 67 D HA 0.201 4.839 4.640 -0.003 0.000 0.222 67 D C 1.074 177.390 176.300 0.025 0.000 1.210 67 D CA 0.083 54.079 54.000 -0.006 0.000 0.825 67 D CB -0.433 40.414 40.800 0.077 0.000 1.037 67 D HN 0.714 nan 8.370 nan 0.000 0.506 68 G N 1.989 110.797 108.800 0.014 0.000 2.205 68 G HA2 -0.414 3.544 3.960 -0.003 0.000 0.269 68 G HA3 -0.414 3.544 3.960 -0.003 0.000 0.269 68 G C 0.801 175.713 174.900 0.021 0.000 0.977 68 G CA 1.042 46.150 45.100 0.013 0.000 0.652 68 G HN 0.640 nan 8.290 nan 0.000 0.539 69 K N -0.822 119.601 120.400 0.039 0.000 2.536 69 K HA 0.398 4.716 4.320 -0.003 0.000 0.203 69 K C -0.143 176.489 176.600 0.054 0.000 1.063 69 K CA 0.055 56.367 56.287 0.041 0.000 1.063 69 K CB 0.625 33.150 32.500 0.041 0.000 0.843 69 K HN 0.143 nan 8.250 nan 0.000 0.521 70 T N 3.475 118.054 114.554 0.042 0.000 2.772 70 T HA 0.328 4.676 4.350 -0.003 0.000 0.288 70 T C -2.699 171.989 174.700 -0.020 0.000 0.994 70 T CA -1.648 60.467 62.100 0.026 0.000 0.951 70 T CB 1.542 70.426 68.868 0.026 0.000 0.933 70 T HN -0.014 nan 8.240 nan 0.000 0.447 71 P HA 0.271 nan 4.420 nan 0.000 0.263 71 P C 1.043 178.293 177.300 -0.083 0.000 1.195 71 P CA 0.678 63.753 63.100 -0.042 0.000 0.762 71 P CB 0.310 31.991 31.700 -0.031 0.000 0.799 72 G N 2.222 110.972 108.800 -0.082 0.000 2.153 72 G HA2 -0.173 3.785 3.960 -0.003 0.000 0.252 72 G HA3 -0.173 3.785 3.960 -0.003 0.000 0.252 72 G C 0.474 175.275 174.900 -0.165 0.000 0.994 72 G CA -0.067 44.965 45.100 -0.113 0.000 0.698 72 G HN 0.850 nan 8.290 nan 0.000 0.521 73 A N -0.910 121.821 122.820 -0.147 0.000 2.483 73 A HA 0.653 4.971 4.320 -0.003 0.000 0.238 73 A C 1.407 178.904 177.584 -0.146 0.000 1.070 73 A CA 0.786 52.720 52.037 -0.172 0.000 0.770 73 A CB 0.884 19.821 19.000 -0.105 0.000 1.008 73 A HN 1.009 nan 8.150 nan 0.000 0.497 74 V N 1.514 121.322 119.914 -0.177 0.000 3.307 74 V HA 0.058 4.176 4.120 -0.003 0.000 0.244 74 V C 0.972 176.974 176.094 -0.154 0.000 1.196 74 V CA 0.808 63.020 62.300 -0.148 0.000 1.132 74 V CB -0.944 30.778 31.823 -0.168 0.000 0.875 74 V HN 1.055 nan 8.190 nan 0.000 0.468 75 N N 0.512 119.113 118.700 -0.164 0.000 2.756 75 N HA -0.237 4.501 4.740 -0.003 0.000 0.248 75 N C 0.790 176.093 175.510 -0.345 0.000 1.062 75 N CA 0.824 53.773 53.050 -0.168 0.000 0.696 75 N CB -0.986 37.428 38.487 -0.122 0.000 0.946 75 N HN 0.545 nan 8.380 nan 0.000 0.548 76 A N -0.856 121.821 122.820 -0.239 0.000 2.070 76 A HA -0.085 4.233 4.320 -0.003 0.000 0.220 76 A C 2.333 179.854 177.584 -0.105 0.000 1.159 76 A CA 1.460 53.379 52.037 -0.198 0.000 0.656 76 A CB -0.345 18.626 19.000 -0.048 0.000 0.800 76 A HN 0.664 nan 8.150 nan 0.000 0.453 77 c N -1.412 117.219 118.600 0.052 0.000 2.594 77 c HA 0.179 4.747 4.570 -0.003 0.000 0.265 77 c C 0.423 174.583 174.090 0.117 0.000 1.351 77 c CA -0.016 56.399 56.329 0.143 0.000 1.744 77 c CB -1.298 41.325 42.510 0.189 0.000 1.890 77 c HN 0.756 nan 8.230 nan 0.000 0.551 78 H N -0.429 118.705 119.070 0.106 0.000 2.819 78 H HA -0.129 4.424 4.556 -0.003 0.000 0.323 78 H C -0.270 175.087 175.328 0.048 0.000 1.243 78 H CA 0.862 56.948 56.048 0.063 0.000 1.163 78 H CB -1.801 27.992 29.762 0.053 0.000 1.493 78 H HN 0.463 nan 8.280 nan 0.000 0.434 79 L N -0.192 121.079 121.223 0.080 0.000 2.409 79 L HA 0.403 4.741 4.340 -0.003 0.000 0.255 79 L C 0.433 177.311 176.870 0.012 0.000 1.027 79 L CA -0.755 54.117 54.840 0.054 0.000 0.834 79 L CB 2.441 44.531 42.059 0.052 0.000 1.426 79 L HN 0.177 nan 8.230 nan 0.000 0.411 80 S N -0.625 115.068 115.700 -0.011 0.000 2.565 80 S HA 0.105 4.573 4.470 -0.003 0.000 0.274 80 S C 1.020 175.550 174.600 -0.117 0.000 1.309 80 S CA -0.665 57.502 58.200 -0.055 0.000 1.043 80 S CB 1.083 64.255 63.200 -0.046 0.000 0.939 80 S HN 0.690 nan 8.310 nan 0.000 0.504 81 c N 3.249 121.706 118.600 -0.237 0.000 2.410 81 c HA -0.069 4.499 4.570 -0.003 0.000 0.281 81 c C 2.971 176.803 174.090 -0.430 0.000 1.318 81 c CA 1.192 57.222 56.329 -0.498 0.000 1.776 81 c CB -1.899 39.944 42.510 -1.112 0.000 1.942 81 c HN 1.023 nan 8.230 nan 0.000 0.508 82 S N 1.784 117.328 115.700 -0.260 0.000 2.419 82 S HA -0.118 4.350 4.470 -0.003 0.000 0.235 82 S C 1.894 176.462 174.600 -0.053 0.000 1.019 82 S CA 1.320 59.449 58.200 -0.119 0.000 0.982 82 S CB -0.487 62.677 63.200 -0.060 0.000 0.789 82 S HN 0.651 nan 8.310 nan 0.000 0.490 83 A N 1.600 124.390 122.820 -0.050 0.000 2.070 83 A HA 0.231 4.549 4.320 -0.003 0.000 0.220 83 A C 2.054 179.647 177.584 0.015 0.000 1.159 83 A CA 0.981 53.014 52.037 -0.008 0.000 0.656 83 A CB -0.678 18.322 19.000 0.000 0.000 0.800 83 A HN 0.603 nan 8.150 nan 0.000 0.453 84 L N -0.953 120.277 121.223 0.011 0.000 2.591 84 L HA 0.177 4.515 4.340 -0.003 0.000 0.228 84 L C 1.050 177.977 176.870 0.095 0.000 1.133 84 L CA 0.074 54.955 54.840 0.070 0.000 0.880 84 L CB -0.060 42.068 42.059 0.114 0.000 1.033 84 L HN 0.312 nan 8.230 nan 0.000 0.450 85 L N -0.696 120.571 121.223 0.074 0.000 2.857 85 L HA 0.178 4.516 4.340 -0.003 0.000 0.249 85 L C 0.581 177.489 176.870 0.063 0.000 1.172 85 L CA -0.190 54.705 54.840 0.092 0.000 0.980 85 L CB 0.134 42.261 42.059 0.113 0.000 1.299 85 L HN 0.274 nan 8.230 nan 0.000 0.535 86 Q N 0.049 119.879 119.800 0.050 0.000 2.396 86 Q HA 0.067 4.405 4.340 -0.003 0.000 0.221 86 Q C -0.027 176.006 176.000 0.055 0.000 1.025 86 Q CA -0.161 55.666 55.803 0.041 0.000 0.946 86 Q CB 1.134 29.891 28.738 0.033 0.000 1.224 86 Q HN -0.001 nan 8.270 nan 0.000 0.539 87 D N 0.196 120.620 120.400 0.039 0.000 2.234 87 D HA -0.069 4.569 4.640 -0.003 0.000 0.205 87 D C 0.387 176.742 176.300 0.091 0.000 0.962 87 D CA 0.699 54.723 54.000 0.040 0.000 0.855 87 D CB -0.005 40.778 40.800 -0.028 0.000 0.951 87 D HN 0.518 nan 8.370 nan 0.000 0.500 88 N N 0.782 119.523 118.700 0.068 0.000 2.422 88 N HA 0.071 4.809 4.740 -0.003 0.000 0.264 88 N C 0.790 176.345 175.510 0.074 0.000 1.063 88 N CA -0.219 52.877 53.050 0.077 0.000 0.959 88 N CB 0.559 39.068 38.487 0.037 0.000 1.087 88 N HN 0.038 nan 8.380 nan 0.000 0.483 89 I N 1.253 121.870 120.570 0.078 0.000 3.861 89 I HA 0.350 4.518 4.170 -0.003 0.000 0.329 89 I C 1.317 177.431 176.117 -0.005 0.000 1.321 89 I CA -0.340 60.966 61.300 0.010 0.000 1.126 89 I CB -0.009 37.929 38.000 -0.103 0.000 1.018 89 I HN 0.473 nan 8.210 nan 0.000 0.407 90 A N 1.911 124.731 122.820 -0.001 0.000 1.908 90 A HA -0.216 4.102 4.320 -0.003 0.000 0.218 90 A C 1.948 179.522 177.584 -0.017 0.000 1.181 90 A CA 2.249 54.273 52.037 -0.020 0.000 0.627 90 A CB -0.562 18.430 19.000 -0.013 0.000 0.818 90 A HN 0.528 nan 8.150 nan 0.000 0.445 91 D N -0.015 120.388 120.400 0.006 0.000 2.097 91 D HA -0.062 4.576 4.640 -0.003 0.000 0.197 91 D C 2.304 178.623 176.300 0.032 0.000 0.984 91 D CA 1.555 55.565 54.000 0.016 0.000 0.826 91 D CB -0.534 40.282 40.800 0.026 0.000 0.973 91 D HN 0.424 nan 8.370 nan 0.000 0.460 92 A N 0.889 123.746 122.820 0.063 0.000 1.940 92 A HA -0.153 4.165 4.320 -0.003 0.000 0.219 92 A C 2.564 180.235 177.584 0.144 0.000 1.176 92 A CA 1.239 53.365 52.037 0.148 0.000 0.631 92 A CB -0.745 18.354 19.000 0.165 0.000 0.814 92 A HN 0.149 nan 8.150 nan 0.000 0.446 93 V N -0.485 119.457 119.914 0.047 0.000 2.379 93 V HA -0.185 3.933 4.120 -0.003 0.000 0.245 93 V C 3.035 178.989 176.094 -0.232 0.000 1.044 93 V CA 1.815 64.035 62.300 -0.134 0.000 1.036 93 V CB -0.983 30.739 31.823 -0.168 0.000 0.664 93 V HN 0.616 nan 8.190 nan 0.000 0.453 94 A N -1.400 121.337 122.820 -0.138 0.000 1.972 94 A HA -0.278 4.039 4.320 -0.003 0.000 0.219 94 A C 2.370 179.891 177.584 -0.105 0.000 1.169 94 A CA 2.020 53.979 52.037 -0.129 0.000 0.635 94 A CB -1.044 17.920 19.000 -0.059 0.000 0.810 94 A HN 0.616 nan 8.150 nan 0.000 0.446 95 c N -0.971 117.591 118.600 -0.063 0.000 2.475 95 c HA 0.263 4.831 4.570 -0.003 0.000 0.279 95 c C 3.116 177.113 174.090 -0.155 0.000 1.322 95 c CA 0.883 57.182 56.329 -0.049 0.000 1.734 95 c CB -1.221 41.308 42.510 0.032 0.000 2.005 95 c HN 0.668 nan 8.230 nan 0.000 0.495 96 A N 0.343 123.056 122.820 -0.179 0.000 1.972 96 A HA -0.154 4.164 4.320 -0.003 0.000 0.219 96 A C 2.191 179.690 177.584 -0.142 0.000 1.169 96 A CA 1.675 53.591 52.037 -0.201 0.000 0.635 96 A CB -0.514 18.079 19.000 -0.679 0.000 0.810 96 A HN 0.757 nan 8.150 nan 0.000 0.446 97 K N -0.940 119.297 120.400 -0.272 0.000 2.097 97 K HA -0.126 4.192 4.320 -0.003 0.000 0.205 97 K C 2.302 178.907 176.600 0.008 0.000 1.050 97 K CA 1.340 57.490 56.287 -0.228 0.000 0.938 97 K CB -0.098 32.064 32.500 -0.563 0.000 0.718 97 K HN 0.314 nan 8.250 nan 0.000 0.442 98 R N 1.328 121.783 120.500 -0.074 0.000 2.075 98 R HA -0.073 4.265 4.340 -0.003 0.000 0.232 98 R C 1.843 178.018 176.300 -0.209 0.000 1.126 98 R CA 1.299 57.375 56.100 -0.039 0.000 0.963 98 R CB -0.769 29.541 30.300 0.016 0.000 0.858 98 R HN -0.047 nan 8.270 nan 0.000 0.435 99 V N 0.899 120.481 119.914 -0.553 0.000 2.287 99 V HA -0.243 3.875 4.120 -0.003 0.000 0.248 99 V C 2.297 178.181 176.094 -0.351 0.000 1.053 99 V CA 1.885 63.598 62.300 -0.978 0.000 1.027 99 V CB -0.742 30.411 31.823 -1.116 0.000 0.646 99 V HN 0.442 nan 8.190 nan 0.000 0.447 100 V N -1.048 118.825 119.914 -0.068 0.000 3.241 100 V HA -0.078 4.040 4.120 -0.003 0.000 0.269 100 V C 2.038 178.151 176.094 0.031 0.000 1.151 100 V CA 1.325 63.645 62.300 0.033 0.000 1.158 100 V CB -1.100 30.823 31.823 0.166 0.000 0.764 100 V HN 0.479 nan 8.190 nan 0.000 0.508 101 R N 0.521 121.051 120.500 0.051 0.000 2.328 101 R HA 0.178 4.516 4.340 -0.003 0.000 0.200 101 R C 0.397 176.730 176.300 0.055 0.000 0.983 101 R CA 0.038 56.175 56.100 0.061 0.000 1.062 101 R CB -0.035 30.321 30.300 0.094 0.000 0.956 101 R HN 0.573 nan 8.270 nan 0.000 0.479 102 E N 0.449 120.677 120.200 0.048 0.000 2.314 102 E HA 0.106 4.454 4.350 -0.003 0.000 0.262 102 E C -1.626 174.978 176.600 0.006 0.000 1.093 102 E CA -2.184 54.251 56.400 0.057 0.000 0.908 102 E CB 0.665 30.419 29.700 0.091 0.000 1.091 102 E HN -0.189 nan 8.360 nan 0.000 0.425 103 P HA -0.198 nan 4.420 nan 0.000 0.216 103 P C 1.159 178.440 177.300 -0.031 0.000 1.150 103 P CA 1.645 64.736 63.100 -0.016 0.000 0.843 103 P CB 0.184 31.875 31.700 -0.015 0.000 0.787 104 Q N -1.033 118.744 119.800 -0.039 0.000 2.432 104 Q HA 0.134 4.472 4.340 -0.003 0.000 0.205 104 Q C 1.373 177.322 176.000 -0.085 0.000 0.945 104 Q CA 0.698 56.469 55.803 -0.053 0.000 0.924 104 Q CB -0.694 28.013 28.738 -0.051 0.000 1.016 104 Q HN 0.097 nan 8.270 nan 0.000 0.503 105 G N 2.462 111.210 108.800 -0.088 0.000 2.634 105 G HA2 -0.415 3.543 3.960 -0.003 0.000 0.309 105 G HA3 -0.415 3.543 3.960 -0.003 0.000 0.309 105 G C 0.524 175.330 174.900 -0.158 0.000 1.265 105 G CA 0.397 45.426 45.100 -0.119 0.000 0.998 105 G HN 0.482 nan 8.290 nan 0.000 0.551 106 I N 1.335 121.741 120.570 -0.274 0.000 3.083 106 I HA -0.048 4.120 4.170 -0.003 0.000 0.273 106 I C 2.505 178.507 176.117 -0.192 0.000 1.297 106 I CA 1.001 62.098 61.300 -0.339 0.000 1.452 106 I CB -0.098 37.315 38.000 -0.979 0.000 1.078 106 I HN 0.321 nan 8.210 nan 0.000 0.484 107 R N 0.706 121.132 120.500 -0.123 0.000 2.328 107 R HA 0.041 4.379 4.340 -0.003 0.000 0.207 107 R C 2.019 178.339 176.300 0.034 0.000 1.056 107 R CA 0.809 56.947 56.100 0.064 0.000 1.016 107 R CB -1.077 29.251 30.300 0.046 0.000 0.872 107 R HN 0.353 nan 8.270 nan 0.000 0.471 108 A N -0.554 122.201 122.820 -0.107 0.000 2.121 108 A HA -0.084 4.234 4.320 -0.003 0.000 0.218 108 A C 0.151 177.545 177.584 -0.316 0.000 1.154 108 A CA 0.512 52.373 52.037 -0.294 0.000 0.679 108 A CB -0.209 18.437 19.000 -0.590 0.000 0.795 108 A HN 0.227 nan 8.150 nan 0.000 0.458 109 W N 0.935 122.274 121.300 0.065 0.000 2.282 109 W HA 0.375 5.033 4.660 -0.002 0.000 0.322 109 W C 1.059 177.686 176.519 0.180 0.000 1.011 109 W CA -0.403 57.021 57.345 0.132 0.000 1.392 109 W CB 0.896 30.446 29.460 0.149 0.000 1.215 109 W HN 0.173 nan 8.180 nan 0.000 0.394 110 V N 1.509 121.590 119.914 0.278 0.000 2.594 110 V HA -0.221 3.897 4.120 -0.003 0.000 0.253 110 V C 1.915 178.129 176.094 0.201 0.000 1.069 110 V CA 2.179 64.604 62.300 0.208 0.000 1.082 110 V CB -0.993 30.902 31.823 0.120 0.000 0.680 110 V HN 0.436 nan 8.190 nan 0.000 0.469 111 A N -0.563 122.410 122.820 0.255 0.000 2.067 111 A HA -0.141 4.177 4.320 -0.003 0.000 0.219 111 A C 1.839 179.510 177.584 0.145 0.000 1.158 111 A CA 1.477 53.624 52.037 0.183 0.000 0.661 111 A CB -0.909 18.248 19.000 0.263 0.000 0.801 111 A HN 0.869 nan 8.150 nan 0.000 0.452 112 W N 0.755 122.121 121.300 0.111 0.000 2.407 112 W HA -0.100 4.557 4.660 -0.004 0.000 0.305 112 W C 2.244 178.762 176.519 -0.001 0.000 1.196 112 W CA 1.665 59.037 57.345 0.045 0.000 1.311 112 W CB -0.153 29.348 29.460 0.067 0.000 1.135 112 W HN 0.238 nan 8.180 nan 0.000 0.514 113 R N 0.135 120.680 120.500 0.074 0.000 2.091 113 R HA -0.180 4.158 4.340 -0.003 0.000 0.238 113 R C 1.849 178.008 176.300 -0.234 0.000 1.136 113 R CA 1.828 57.859 56.100 -0.115 0.000 0.959 113 R CB -0.803 29.562 30.300 0.107 0.000 0.856 113 R HN 0.202 nan 8.270 nan 0.000 0.437 114 N N 0.256 118.859 118.700 -0.162 0.000 2.216 114 N HA -0.084 4.654 4.740 -0.003 0.000 0.183 114 N C 1.282 176.602 175.510 -0.317 0.000 1.017 114 N CA 1.140 54.070 53.050 -0.199 0.000 0.861 114 N CB 0.065 38.463 38.487 -0.149 0.000 0.986 114 N HN 0.248 nan 8.380 nan 0.000 0.428 115 R N -1.276 118.979 120.500 -0.408 0.000 2.446 115 R HA 0.345 4.683 4.340 -0.003 0.000 0.254 115 R C 0.689 176.729 176.300 -0.433 0.000 0.918 115 R CA 0.117 55.894 56.100 -0.539 0.000 1.069 115 R CB 0.389 30.080 30.300 -1.015 0.000 1.194 115 R HN 0.228 nan 8.270 nan 0.000 0.534 116 c N -0.044 118.218 118.600 -0.562 0.000 2.683 116 c HA 0.134 4.702 4.570 -0.003 0.000 0.491 116 c C 1.179 174.821 174.090 -0.747 0.000 1.342 116 c CA -0.303 55.657 56.329 -0.615 0.000 2.476 116 c CB 0.038 42.069 42.510 -0.798 0.000 3.150 116 c HN 0.383 nan 8.230 nan 0.000 0.551 117 Q N 2.427 121.507 119.800 -1.200 0.000 2.263 117 Q HA 0.029 4.367 4.340 -0.003 0.000 0.289 117 Q C -0.320 175.442 176.000 -0.396 0.000 1.061 117 Q CA 0.802 56.045 55.803 -0.933 0.000 0.927 117 Q CB 0.130 28.295 28.738 -0.955 0.000 1.154 117 Q HN 0.572 nan 8.270 nan 0.000 0.378 118 N N 2.515 121.086 118.700 -0.215 0.000 2.780 118 N HA -0.182 4.556 4.740 -0.003 0.000 0.248 118 N C -1.293 174.156 175.510 -0.102 0.000 1.102 118 N CA 1.180 54.161 53.050 -0.116 0.000 0.697 118 N CB -0.830 37.595 38.487 -0.104 0.000 1.028 118 N HN 0.656 nan 8.380 nan 0.000 0.554 119 R N -0.431 120.011 120.500 -0.096 0.000 2.855 119 R HA 0.370 4.708 4.340 -0.003 0.000 0.266 119 R C -0.925 175.377 176.300 0.003 0.000 1.034 119 R CA -0.865 55.203 56.100 -0.052 0.000 0.944 119 R CB 1.195 31.454 30.300 -0.068 0.000 1.219 119 R HN 0.044 nan 8.270 nan 0.000 0.474 120 D N 0.763 121.181 120.400 0.031 0.000 2.339 120 D HA 0.140 4.778 4.640 -0.003 0.000 0.241 120 D C 0.684 177.060 176.300 0.126 0.000 1.183 120 D CA -0.412 53.623 54.000 0.059 0.000 0.859 120 D CB 1.157 41.979 40.800 0.035 0.000 1.067 120 D HN 0.350 nan 8.370 nan 0.000 0.484 121 V N 2.215 122.237 119.914 0.180 0.000 3.483 121 V HA 0.260 4.378 4.120 -0.003 0.000 0.301 121 V C 1.694 177.981 176.094 0.322 0.000 1.389 121 V CA -0.335 62.187 62.300 0.371 0.000 1.101 121 V CB 0.028 32.052 31.823 0.335 0.000 0.971 121 V HN 0.426 nan 8.190 nan 0.000 0.434 122 R N 1.818 122.414 120.500 0.161 0.000 2.237 122 R HA -0.109 4.229 4.340 -0.003 0.000 0.219 122 R C 2.195 178.539 176.300 0.075 0.000 1.080 122 R CA 1.453 57.623 56.100 0.117 0.000 0.995 122 R CB -0.393 29.951 30.300 0.074 0.000 0.875 122 R HN 0.882 nan 8.270 nan 0.000 0.462 123 Q N -0.042 119.756 119.800 -0.002 0.000 2.291 123 Q HA -0.151 4.187 4.340 -0.003 0.000 0.205 123 Q C 0.947 176.854 176.000 -0.155 0.000 0.970 123 Q CA 1.258 56.990 55.803 -0.120 0.000 0.876 123 Q CB -0.212 28.386 28.738 -0.233 0.000 0.935 123 Q HN 0.351 nan 8.270 nan 0.000 0.455 124 Y N 0.979 121.335 120.300 0.093 0.000 2.421 124 Y HA -0.092 4.456 4.550 -0.004 0.000 0.292 124 Y C 2.182 178.128 175.900 0.077 0.000 1.136 124 Y CA 1.277 59.441 58.100 0.108 0.000 1.255 124 Y CB 0.407 38.956 38.460 0.148 0.000 0.991 124 Y HN 0.236 nan 8.280 nan 0.000 0.552 125 V N -3.544 116.476 119.914 0.177 0.000 3.346 125 V HA 0.263 4.381 4.120 -0.003 0.000 0.309 125 V C 0.118 176.251 176.094 0.064 0.000 1.457 125 V CA -0.453 61.915 62.300 0.112 0.000 1.069 125 V CB -0.076 31.818 31.823 0.118 0.000 0.944 125 V HN -0.104 nan 8.190 nan 0.000 0.449 126 Q N 1.903 121.730 119.800 0.045 0.000 2.297 126 Q HA 0.540 4.878 4.340 -0.003 0.000 0.267 126 Q C 1.285 177.295 176.000 0.016 0.000 1.006 126 Q CA 1.597 57.415 55.803 0.025 0.000 0.896 126 Q CB 0.633 29.377 28.738 0.009 0.000 1.186 126 Q HN 1.008 nan 8.270 nan 0.000 0.392 127 G N 1.948 110.757 108.800 0.015 0.000 2.176 127 G HA2 -0.295 3.663 3.960 -0.003 0.000 0.253 127 G HA3 -0.295 3.663 3.960 -0.003 0.000 0.253 127 G C 0.776 175.683 174.900 0.010 0.000 0.979 127 G CA 0.206 45.312 45.100 0.010 0.000 0.641 127 G HN 0.693 nan 8.290 nan 0.000 0.530 128 c N 0.994 119.604 118.600 0.015 0.000 2.618 128 c HA 0.535 5.103 4.570 -0.003 0.000 0.264 128 c C 2.299 176.396 174.090 0.012 0.000 1.334 128 c CA 0.494 56.830 56.329 0.012 0.000 1.731 128 c CB -0.980 41.538 42.510 0.013 0.000 1.852 128 c HN 2.096 nan 8.230 nan 0.000 0.566 129 G N 1.386 110.195 108.800 0.015 0.000 2.221 129 G HA2 -0.145 3.813 3.960 -0.003 0.000 0.265 129 G HA3 -0.145 3.813 3.960 -0.003 0.000 0.265 129 G C -0.005 174.906 174.900 0.017 0.000 1.041 129 G CA 0.626 45.734 45.100 0.014 0.000 0.807 129 G HN 0.972 nan 8.290 nan 0.000 0.502 130 V N 0.000 119.928 119.914 0.023 0.000 2.409 130 V HA 0.000 4.118 4.120 -0.003 0.000 0.244 130 V CA 0.000 62.316 62.300 0.027 0.000 1.235 130 V CB 0.000 31.841 31.823 0.030 0.000 1.184 130 V HN 0.000 nan 8.190 nan 0.000 0.556