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 1zdn_1_A DATA FIRST_RESID 6 DATA SEQUENCE ENLPPHIIRL VYKEVTTLTA DPPDGIKVFP NEEDLTDLQV TIEGPEGTPY DATA SEQUENCE AGGLFRMKLL LGKDFPASPP KGYFLTKIFH PNVGANGEIC VNVLKRDWTA DATA SEQUENCE ELGIRHVLLT IKCLLIHPNP ESALNEEAGR LLLENYEEYA ARARLLTEIH DATA SEQUENCE G 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 E HA 0.000 nan 4.350 nan 0.000 0.291 6 E C 0.000 176.620 176.600 0.033 0.000 1.382 6 E CA 0.000 56.418 56.400 0.029 0.000 0.976 6 E CB 0.000 29.718 29.700 0.030 0.000 0.812 7 N N 1.321 120.043 118.700 0.035 0.000 2.521 7 N HA 0.065 4.805 4.740 0.000 0.000 0.188 7 N C -0.073 175.467 175.510 0.050 0.000 1.146 7 N CA 0.449 53.522 53.050 0.039 0.000 0.893 7 N CB 0.024 38.532 38.487 0.036 0.000 0.975 7 N HN 0.146 nan 8.380 nan 0.000 0.451 8 L N 0.643 121.899 121.223 0.055 0.000 2.307 8 L HA 0.451 4.791 4.340 0.000 0.000 0.282 8 L C -2.132 174.772 176.870 0.056 0.000 1.051 8 L CA -2.288 52.590 54.840 0.063 0.000 0.804 8 L CB 1.128 43.234 42.059 0.078 0.000 1.197 8 L HN -0.149 nan 8.230 nan 0.000 0.431 9 P HA 0.037 nan 4.420 nan 0.000 0.267 9 P C -1.996 175.356 177.300 0.086 0.000 1.200 9 P CA -0.979 62.183 63.100 0.102 0.000 0.772 9 P CB 0.036 31.851 31.700 0.192 0.000 0.855 10 P HA -0.233 nan 4.420 nan 0.000 0.217 10 P C 1.341 178.703 177.300 0.103 0.000 1.148 10 P CA 1.735 64.886 63.100 0.084 0.000 0.828 10 P CB -0.514 31.230 31.700 0.075 0.000 0.783 11 H N -0.708 118.380 119.070 0.030 0.000 2.428 11 H HA 0.005 4.561 4.556 0.000 0.000 0.296 11 H C 1.695 177.053 175.328 0.050 0.000 1.062 11 H CA 0.706 56.773 56.048 0.031 0.000 1.350 11 H CB -0.788 28.985 29.762 0.018 0.000 1.403 11 H HN 0.009 nan 8.280 nan 0.000 0.533 12 I N 1.651 121.916 120.570 -0.509 0.000 2.252 12 I HA -0.185 3.985 4.170 0.000 0.000 0.245 12 I C 2.837 178.937 176.117 -0.029 0.000 1.102 12 I CA 0.548 61.664 61.300 -0.307 0.000 1.385 12 I CB -0.872 36.993 38.000 -0.225 0.000 1.064 12 I HN 0.205 nan 8.210 nan 0.000 0.414 13 I N 0.634 121.211 120.570 0.012 0.000 2.118 13 I HA -0.347 3.823 4.170 0.000 0.000 0.241 13 I C 2.821 178.994 176.117 0.094 0.000 1.070 13 I CA 1.500 62.839 61.300 0.066 0.000 1.327 13 I CB -0.500 37.528 38.000 0.047 0.000 1.034 13 I HN 0.200 nan 8.210 nan 0.000 0.405 14 R N 0.573 121.112 120.500 0.066 0.000 2.083 14 R HA -0.163 4.177 4.340 0.000 0.000 0.237 14 R C 2.360 178.731 176.300 0.119 0.000 1.137 14 R CA 1.427 57.578 56.100 0.085 0.000 0.951 14 R CB -0.531 29.810 30.300 0.069 0.000 0.851 14 R HN 0.380 nan 8.270 nan 0.000 0.434 15 L N 0.222 121.493 121.223 0.081 0.000 2.093 15 L HA -0.148 4.192 4.340 0.000 0.000 0.208 15 L C 2.462 179.402 176.870 0.115 0.000 1.085 15 L CA 0.851 55.739 54.840 0.081 0.000 0.755 15 L CB -0.362 41.718 42.059 0.036 0.000 0.904 15 L HN 0.052 nan 8.230 nan 0.000 0.435 16 V N -0.918 119.083 119.914 0.144 0.000 2.261 16 V HA -0.347 3.773 4.120 0.000 0.000 0.246 16 V C 2.214 178.372 176.094 0.106 0.000 1.047 16 V CA 1.913 64.302 62.300 0.150 0.000 1.015 16 V CB -0.592 31.326 31.823 0.158 0.000 0.642 16 V HN 0.367 nan 8.190 nan 0.000 0.446 17 Y N 0.928 121.247 120.300 0.032 0.000 2.165 17 Y HA -0.266 4.284 4.550 0.000 0.000 0.286 17 Y C 2.545 178.455 175.900 0.017 0.000 1.155 17 Y CA 2.020 60.132 58.100 0.019 0.000 1.164 17 Y CB -0.096 38.375 38.460 0.017 0.000 0.978 17 Y HN 0.176 nan 8.280 nan 0.000 0.513 18 K N -0.185 120.325 120.400 0.184 0.000 2.057 18 K HA -0.231 4.089 4.320 0.000 0.000 0.207 18 K C 2.150 178.762 176.600 0.020 0.000 1.049 18 K CA 1.695 58.043 56.287 0.102 0.000 0.931 18 K CB -0.228 32.337 32.500 0.108 0.000 0.714 18 K HN 0.425 nan 8.250 nan 0.000 0.440 19 E N 0.897 121.114 120.200 0.029 0.000 2.072 19 E HA -0.155 4.195 4.350 0.000 0.000 0.191 19 E C 1.931 178.510 176.600 -0.036 0.000 0.985 19 E CA 0.901 57.309 56.400 0.014 0.000 0.801 19 E CB 0.182 29.916 29.700 0.056 0.000 0.750 19 E HN 0.010 nan 8.360 nan 0.000 0.452 20 V N 1.071 120.936 119.914 -0.082 0.000 2.332 20 V HA -0.295 3.825 4.120 0.000 0.000 0.248 20 V C 2.408 178.396 176.094 -0.176 0.000 1.055 20 V CA 2.253 64.466 62.300 -0.147 0.000 1.038 20 V CB -0.923 30.775 31.823 -0.209 0.000 0.651 20 V HN 0.389 nan 8.190 nan 0.000 0.450 21 T N -0.375 114.053 114.554 -0.209 0.000 2.684 21 T HA -0.219 4.131 4.350 0.000 0.000 0.267 21 T C 1.936 176.583 174.700 -0.087 0.000 1.036 21 T CA 2.181 64.189 62.100 -0.154 0.000 1.148 21 T CB -0.455 68.349 68.868 -0.107 0.000 0.863 21 T HN 0.578 nan 8.240 nan 0.000 0.436 22 T N 2.217 116.736 114.554 -0.058 0.000 2.788 22 T HA 0.067 4.417 4.350 0.000 0.000 0.268 22 T C 1.942 176.613 174.700 -0.048 0.000 1.044 22 T CA 0.760 62.837 62.100 -0.037 0.000 1.139 22 T CB -0.377 68.482 68.868 -0.015 0.000 0.867 22 T HN 0.260 nan 8.240 nan 0.000 0.454 23 L N 1.336 122.522 121.223 -0.063 0.000 2.141 23 L HA -0.080 4.261 4.340 0.000 0.000 0.209 23 L C 3.068 179.873 176.870 -0.108 0.000 1.094 23 L CA 1.423 56.219 54.840 -0.075 0.000 0.763 23 L CB -0.933 41.080 42.059 -0.076 0.000 0.908 23 L HN 0.449 nan 8.230 nan 0.000 0.437 24 T N -2.970 111.511 114.554 -0.123 0.000 2.821 24 T HA -0.084 4.266 4.350 0.000 0.000 0.267 24 T C 1.820 176.454 174.700 -0.110 0.000 1.046 24 T CA 0.995 63.008 62.100 -0.146 0.000 1.139 24 T CB -0.137 68.648 68.868 -0.139 0.000 0.871 24 T HN 0.287 nan 8.240 nan 0.000 0.454 25 A N 1.136 123.910 122.820 -0.077 0.000 1.911 25 A HA 0.264 4.584 4.320 0.000 0.000 0.212 25 A C 1.459 179.017 177.584 -0.044 0.000 1.189 25 A CA 1.063 53.069 52.037 -0.053 0.000 0.639 25 A CB -0.121 18.857 19.000 -0.037 0.000 0.839 25 A HN 0.545 nan 8.150 nan 0.000 0.449 26 D N -0.476 119.899 120.400 -0.043 0.000 2.772 26 D HA 0.282 4.922 4.640 0.000 0.000 0.326 26 D C -2.810 173.472 176.300 -0.030 0.000 1.207 26 D CA -1.712 52.270 54.000 -0.029 0.000 0.777 26 D CB 0.913 41.702 40.800 -0.017 0.000 1.169 26 D HN 0.160 nan 8.370 nan 0.000 0.506 27 P HA 0.357 nan 4.420 nan 0.000 0.276 27 P C -2.508 174.782 177.300 -0.016 0.000 1.252 27 P CA -1.309 61.768 63.100 -0.039 0.000 0.802 27 P CB 0.019 31.681 31.700 -0.065 0.000 1.035 28 P HA 0.038 nan 4.420 nan 0.000 0.267 28 P C -0.257 177.050 177.300 0.011 0.000 1.201 28 P CA 0.290 63.394 63.100 0.007 0.000 0.775 28 P CB -0.043 31.665 31.700 0.013 0.000 0.854 29 D N 0.469 120.881 120.400 0.018 0.000 2.488 29 D HA 0.246 4.886 4.640 0.000 0.000 0.238 29 D C 1.456 177.778 176.300 0.036 0.000 1.138 29 D CA 1.956 55.971 54.000 0.025 0.000 0.873 29 D CB -0.157 40.660 40.800 0.029 0.000 1.183 29 D HN 0.642 nan 8.370 nan 0.000 0.458 30 G N 2.641 111.467 108.800 0.043 0.000 2.205 30 G HA2 -0.238 3.722 3.960 0.000 0.000 0.261 30 G HA3 -0.238 3.722 3.960 0.000 0.000 0.261 30 G C 0.388 175.330 174.900 0.070 0.000 0.980 30 G CA 0.310 45.449 45.100 0.065 0.000 0.632 30 G HN 0.541 nan 8.290 nan 0.000 0.533 31 I N 0.441 121.036 120.570 0.042 0.000 2.441 31 I HA 0.541 4.711 4.170 0.000 0.000 0.295 31 I C -0.019 176.091 176.117 -0.012 0.000 0.994 31 I CA -0.728 60.590 61.300 0.030 0.000 1.144 31 I CB 1.927 39.932 38.000 0.009 0.000 1.314 31 I HN -0.062 nan 8.210 nan 0.000 0.445 32 K N 5.032 125.422 120.400 -0.018 0.000 2.422 32 K HA 0.693 5.013 4.320 0.000 0.000 0.251 32 K C -1.131 175.262 176.600 -0.345 0.000 0.933 32 K CA -0.765 55.397 56.287 -0.209 0.000 0.798 32 K CB 3.227 35.617 32.500 -0.184 0.000 1.238 32 K HN 0.474 nan 8.250 nan 0.000 0.428 33 V N -0.871 118.696 119.914 -0.578 0.000 2.715 33 V HA 0.675 4.795 4.120 0.000 0.000 0.310 33 V C -1.086 174.580 176.094 -0.713 0.000 1.054 33 V CA -0.715 61.325 62.300 -0.434 0.000 0.928 33 V CB 1.060 32.759 31.823 -0.207 0.000 1.007 33 V HN 0.686 nan 8.190 nan 0.000 0.437 34 F N 3.147 123.075 119.950 -0.036 0.000 2.769 34 F HA 0.547 5.074 4.527 0.000 0.000 0.358 34 F C -2.443 173.333 175.800 -0.040 0.000 1.285 34 F CA -1.802 56.179 58.000 -0.032 0.000 1.199 34 F CB 1.307 40.294 39.000 -0.022 0.000 1.558 34 F HN 0.390 nan 8.300 nan 0.000 0.583 35 P HA 0.045 nan 4.420 nan 0.000 0.268 35 P C -0.508 176.810 177.300 0.031 0.000 1.205 35 P CA -0.074 63.025 63.100 -0.002 0.000 0.771 35 P CB 0.643 32.297 31.700 -0.077 0.000 0.858 36 N N 2.203 120.916 118.700 0.022 0.000 2.414 36 N HA 0.051 4.791 4.740 0.000 0.000 0.256 36 N C 0.899 176.428 175.510 0.033 0.000 1.029 36 N CA -0.207 52.859 53.050 0.027 0.000 0.948 36 N CB 0.755 39.253 38.487 0.017 0.000 1.102 36 N HN 0.421 nan 8.380 nan 0.000 0.496 37 E N 1.338 121.563 120.200 0.042 0.000 2.204 37 E HA -0.158 4.193 4.350 0.000 0.000 0.194 37 E C 0.746 177.383 176.600 0.061 0.000 0.989 37 E CA 1.074 57.512 56.400 0.063 0.000 0.824 37 E CB 0.283 30.017 29.700 0.058 0.000 0.756 37 E HN 0.615 nan 8.360 nan 0.000 0.477 38 E N 0.305 120.529 120.200 0.041 0.000 2.140 38 E HA -0.047 4.303 4.350 0.000 0.000 0.191 38 E C 0.080 176.698 176.600 0.030 0.000 0.973 38 E CA 0.448 56.868 56.400 0.032 0.000 0.829 38 E CB 0.492 30.204 29.700 0.021 0.000 0.781 38 E HN -0.009 nan 8.360 nan 0.000 0.466 39 D N 0.288 120.703 120.400 0.025 0.000 2.446 39 D HA 0.026 4.666 4.640 0.000 0.000 0.251 39 D C 0.443 176.754 176.300 0.018 0.000 1.137 39 D CA -0.315 53.696 54.000 0.018 0.000 0.890 39 D CB 1.296 42.099 40.800 0.004 0.000 1.071 39 D HN -0.039 nan 8.370 nan 0.000 0.528 40 L N 3.676 124.921 121.223 0.036 0.000 2.187 40 L HA -0.103 4.237 4.340 0.000 0.000 0.213 40 L C 1.968 178.832 176.870 -0.010 0.000 1.100 40 L CA 2.380 57.243 54.840 0.040 0.000 0.765 40 L CB -0.721 41.389 42.059 0.086 0.000 0.904 40 L HN 0.571 nan 8.230 nan 0.000 0.437 41 T N -4.188 110.355 114.554 -0.019 0.000 3.129 41 T HA 0.036 4.386 4.350 0.000 0.000 0.251 41 T C 0.489 175.146 174.700 -0.072 0.000 1.117 41 T CA 0.155 62.220 62.100 -0.058 0.000 1.034 41 T CB -0.385 68.461 68.868 -0.036 0.000 0.968 41 T HN 0.335 nan 8.240 nan 0.000 0.526 42 D N 0.849 121.220 120.400 -0.048 0.000 2.505 42 D HA 0.415 5.055 4.640 0.000 0.000 0.250 42 D C -1.447 174.832 176.300 -0.036 0.000 1.164 42 D CA -0.802 53.172 54.000 -0.042 0.000 0.870 42 D CB 1.377 42.161 40.800 -0.027 0.000 1.160 42 D HN 0.230 nan 8.370 nan 0.000 0.549 43 L N 3.686 124.882 121.223 -0.045 0.000 2.343 43 L HA 0.421 4.761 4.340 0.000 0.000 0.278 43 L C -0.716 176.153 176.870 -0.001 0.000 0.996 43 L CA -0.386 54.435 54.840 -0.031 0.000 0.831 43 L CB 1.534 43.554 42.059 -0.065 0.000 1.232 43 L HN 0.286 nan 8.230 nan 0.000 0.413 44 Q N 3.695 123.524 119.800 0.049 0.000 2.261 44 Q HA 0.586 4.926 4.340 0.000 0.000 0.252 44 Q C -1.083 175.032 176.000 0.192 0.000 0.915 44 Q CA -0.348 55.510 55.803 0.093 0.000 0.915 44 Q CB 2.407 31.203 28.738 0.097 0.000 1.204 44 Q HN 0.556 nan 8.270 nan 0.000 0.421 45 V N 1.126 121.143 119.914 0.171 0.000 2.971 45 V HA 0.516 4.636 4.120 0.000 0.000 0.309 45 V C -0.231 176.001 176.094 0.229 0.000 1.130 45 V CA -0.882 61.532 62.300 0.190 0.000 0.964 45 V CB 2.336 34.182 31.823 0.039 0.000 1.029 45 V HN 0.947 nan 8.190 nan 0.000 0.427 46 T N 1.009 115.746 114.554 0.306 0.000 2.856 46 T HA 0.853 5.203 4.350 0.000 0.000 0.283 46 T C -0.871 173.947 174.700 0.196 0.000 1.008 46 T CA -0.556 61.692 62.100 0.247 0.000 0.997 46 T CB 1.592 70.624 68.868 0.274 0.000 0.992 46 T HN 0.423 nan 8.240 nan 0.000 0.454 47 I N 1.903 122.610 120.570 0.229 0.000 2.436 47 I HA 0.313 4.483 4.170 0.000 0.000 0.289 47 I C 0.209 176.503 176.117 0.295 0.000 1.010 47 I CA -0.906 60.523 61.300 0.215 0.000 1.098 47 I CB 2.092 40.203 38.000 0.184 0.000 1.266 47 I HN 0.689 nan 8.210 nan 0.000 0.434 48 E N 4.334 124.666 120.200 0.220 0.000 2.324 48 E HA 0.175 4.525 4.350 0.000 0.000 0.271 48 E C 0.437 177.207 176.600 0.284 0.000 1.028 48 E CA -0.338 56.203 56.400 0.235 0.000 0.890 48 E CB 0.937 30.728 29.700 0.152 0.000 1.004 48 E HN 0.782 nan 8.360 nan 0.000 0.431 49 G N 4.854 113.912 108.800 0.429 0.000 2.254 49 G HA2 0.086 4.047 3.960 0.000 0.000 0.253 49 G HA3 0.086 4.047 3.960 0.000 0.000 0.253 49 G C -2.327 172.717 174.900 0.239 0.000 1.246 49 G CA -0.877 44.460 45.100 0.395 0.000 0.946 49 G HN 0.293 nan 8.290 nan 0.000 0.474 50 P HA 0.086 nan 4.420 nan 0.000 0.269 50 P C 0.418 177.786 177.300 0.113 0.000 1.209 50 P CA -0.198 62.974 63.100 0.120 0.000 0.776 50 P CB 0.647 32.396 31.700 0.083 0.000 0.876 51 E N 1.450 121.701 120.200 0.085 0.000 2.418 51 E HA 0.243 4.593 4.350 0.000 0.000 0.261 51 E C 0.700 177.334 176.600 0.056 0.000 1.070 51 E CA -0.221 56.219 56.400 0.067 0.000 0.931 51 E CB -0.481 29.251 29.700 0.054 0.000 0.954 51 E HN 0.713 nan 8.360 nan 0.000 0.439 52 G N 1.674 110.502 108.800 0.047 0.000 2.147 52 G HA2 -0.276 3.684 3.960 0.000 0.000 0.244 52 G HA3 -0.276 3.684 3.960 0.000 0.000 0.244 52 G C 0.134 175.062 174.900 0.048 0.000 1.005 52 G CA 0.552 45.677 45.100 0.042 0.000 0.713 52 G HN 1.150 nan 8.290 nan 0.000 0.515 53 T N -4.342 110.242 114.554 0.050 0.000 2.864 53 T HA 0.724 5.074 4.350 0.000 0.000 0.299 53 T C -1.987 172.674 174.700 -0.065 0.000 1.166 53 T CA -0.910 61.216 62.100 0.043 0.000 1.007 53 T CB 2.604 71.549 68.868 0.129 0.000 1.219 53 T HN -0.148 nan 8.240 nan 0.000 0.506 54 P HA 0.073 nan 4.420 nan 0.000 0.230 54 P C 0.186 177.189 177.300 -0.494 0.000 1.158 54 P CA 0.638 63.450 63.100 -0.480 0.000 0.769 54 P CB -0.287 30.910 31.700 -0.838 0.000 0.807 55 Y N -0.796 119.536 120.300 0.053 0.000 2.461 55 Y HA 0.396 4.946 4.550 0.000 0.000 0.277 55 Y C 1.311 177.339 175.900 0.214 0.000 1.182 55 Y CA -1.022 57.170 58.100 0.154 0.000 1.276 55 Y CB -1.129 37.318 38.460 -0.021 0.000 1.087 55 Y HN -0.170 nan 8.280 nan 0.000 0.519 56 A N 0.730 123.660 122.820 0.184 0.000 2.566 56 A HA 0.380 4.701 4.320 0.000 0.000 0.245 56 A C 1.666 179.337 177.584 0.145 0.000 1.056 56 A CA 1.090 53.218 52.037 0.151 0.000 0.757 56 A CB -0.813 18.234 19.000 0.078 0.000 0.979 56 A HN 0.959 nan 8.150 nan 0.000 0.508 57 G N 1.734 110.620 108.800 0.145 0.000 2.213 57 G HA2 -0.014 3.946 3.960 0.000 0.000 0.236 57 G HA3 -0.014 3.946 3.960 0.000 0.000 0.236 57 G C 0.904 175.851 174.900 0.079 0.000 0.991 57 G CA 0.375 45.531 45.100 0.093 0.000 0.629 57 G HN 1.986 nan 8.290 nan 0.000 0.517 58 G N -0.359 108.524 108.800 0.138 0.000 2.503 58 G HA2 0.619 4.579 3.960 0.000 0.000 0.257 58 G HA3 0.619 4.579 3.960 0.000 0.000 0.257 58 G C -0.552 174.313 174.900 -0.058 0.000 1.214 58 G CA -0.163 44.903 45.100 -0.057 0.000 0.839 58 G HN 0.942 nan 8.290 nan 0.000 0.559 59 L N 1.443 122.517 121.223 -0.249 0.000 2.298 59 L HA 0.618 4.958 4.340 0.000 0.000 0.284 59 L C -1.262 175.451 176.870 -0.261 0.000 1.013 59 L CA -0.856 53.928 54.840 -0.093 0.000 0.824 59 L CB 0.857 42.894 42.059 -0.037 0.000 1.221 59 L HN 0.353 nan 8.230 nan 0.000 0.418 60 F N 4.530 124.559 119.950 0.132 0.000 2.361 60 F HA 0.524 5.051 4.527 0.000 0.000 0.364 60 F C 0.655 176.563 175.800 0.179 0.000 1.120 60 F CA -0.537 57.574 58.000 0.186 0.000 1.102 60 F CB 0.849 40.008 39.000 0.266 0.000 1.183 60 F HN 0.324 nan 8.300 nan 0.000 0.476 61 R N 4.688 125.325 120.500 0.228 0.000 2.490 61 R HA 0.699 5.040 4.340 0.000 0.000 0.280 61 R C -0.325 176.070 176.300 0.159 0.000 1.077 61 R CA -0.281 55.905 56.100 0.143 0.000 1.065 61 R CB 0.939 31.273 30.300 0.056 0.000 1.003 61 R HN 0.759 nan 8.270 nan 0.000 0.470 62 M N -0.118 119.509 119.600 0.045 0.000 2.721 62 M HA 0.525 5.005 4.480 0.000 0.000 0.271 62 M C -1.694 174.576 176.300 -0.050 0.000 1.259 62 M CA -1.083 54.169 55.300 -0.079 0.000 0.835 62 M CB 2.442 34.815 32.600 -0.378 0.000 1.689 62 M HN 0.471 nan 8.290 nan 0.000 0.470 63 K N 0.652 121.021 120.400 -0.052 0.000 2.508 63 K HA 0.817 5.137 4.320 0.000 0.000 0.260 63 K C -2.079 174.503 176.600 -0.029 0.000 0.949 63 K CA -0.936 55.337 56.287 -0.024 0.000 0.834 63 K CB 2.200 34.698 32.500 -0.003 0.000 1.365 63 K HN 0.562 nan 8.250 nan 0.000 0.437 64 L N 2.395 123.587 121.223 -0.052 0.000 2.346 64 L HA 0.508 4.848 4.340 0.000 0.000 0.276 64 L C -1.015 175.811 176.870 -0.073 0.000 1.006 64 L CA -0.751 54.037 54.840 -0.086 0.000 0.817 64 L CB 1.504 43.484 42.059 -0.131 0.000 1.272 64 L HN 0.654 nan 8.230 nan 0.000 0.421 65 L N 4.593 125.777 121.223 -0.065 0.000 2.325 65 L HA 0.478 4.818 4.340 0.000 0.000 0.281 65 L C -0.559 176.232 176.870 -0.131 0.000 1.004 65 L CA -0.590 54.211 54.840 -0.064 0.000 0.823 65 L CB 1.662 43.732 42.059 0.018 0.000 1.236 65 L HN 0.352 nan 8.230 nan 0.000 0.415 66 L N 3.747 124.863 121.223 -0.178 0.000 2.342 66 L HA 0.319 4.659 4.340 0.000 0.000 0.285 66 L C 1.031 177.860 176.870 -0.068 0.000 1.095 66 L CA -0.155 54.534 54.840 -0.251 0.000 0.843 66 L CB 0.580 42.426 42.059 -0.355 0.000 1.201 66 L HN 0.719 nan 8.230 nan 0.000 0.445 67 G N 2.170 110.963 108.800 -0.012 0.000 2.494 67 G HA2 0.115 4.075 3.960 0.000 0.000 0.270 67 G HA3 0.115 4.075 3.960 0.000 0.000 0.270 67 G C 0.877 175.812 174.900 0.060 0.000 1.423 67 G CA -0.410 44.703 45.100 0.021 0.000 1.055 67 G HN 0.524 nan 8.290 nan 0.000 0.536 68 K N 0.159 120.586 120.400 0.045 0.000 2.015 68 K HA -0.166 4.154 4.320 0.000 0.000 0.220 68 K C 1.105 177.750 176.600 0.076 0.000 1.055 68 K CA 2.225 58.542 56.287 0.050 0.000 0.951 68 K CB -0.424 32.095 32.500 0.032 0.000 0.725 68 K HN 0.620 nan 8.250 nan 0.000 0.449 69 D N -0.822 119.624 120.400 0.077 0.000 2.894 69 D HA 0.093 4.733 4.640 0.000 0.000 0.273 69 D C -0.407 175.963 176.300 0.117 0.000 1.328 69 D CA -0.303 53.744 54.000 0.078 0.000 0.845 69 D CB -0.391 40.436 40.800 0.045 0.000 1.072 69 D HN 0.002 nan 8.370 nan 0.000 0.484 70 F N 2.404 122.365 119.950 0.019 0.000 2.396 70 F HA 0.349 4.876 4.527 0.000 0.000 0.343 70 F C -1.622 174.225 175.800 0.079 0.000 1.104 70 F CA -2.435 55.597 58.000 0.054 0.000 1.161 70 F CB 1.375 40.391 39.000 0.026 0.000 1.146 70 F HN -0.095 nan 8.300 nan 0.000 0.522 71 P HA 0.181 nan 4.420 nan 0.000 0.258 71 P C 0.536 177.860 177.300 0.039 0.000 1.416 71 P CA 0.439 63.077 63.100 -0.769 0.000 0.927 71 P CB 0.249 31.424 31.700 -0.876 0.000 1.444 72 A N 0.119 122.971 122.820 0.053 0.000 1.933 72 A HA -0.020 4.300 4.320 0.000 0.000 0.218 72 A C 1.231 178.955 177.584 0.233 0.000 1.175 72 A CA 1.236 53.362 52.037 0.150 0.000 0.628 72 A CB -0.644 18.401 19.000 0.075 0.000 0.814 72 A HN 0.305 nan 8.150 nan 0.000 0.444 73 S N -0.225 115.511 115.700 0.059 0.000 2.566 73 S HA 0.582 5.052 4.470 0.000 0.000 0.298 73 S C -2.905 171.353 174.600 -0.570 0.000 1.083 73 S CA -1.386 56.665 58.200 -0.248 0.000 0.978 73 S CB 1.682 64.797 63.200 -0.142 0.000 1.073 73 S HN 0.066 nan 8.310 nan 0.000 0.491 74 P HA 0.195 nan 4.420 nan 0.000 0.269 74 P C -2.571 174.494 177.300 -0.392 0.000 1.217 74 P CA -0.957 61.379 63.100 -1.274 0.000 0.783 74 P CB -0.895 30.193 31.700 -1.020 0.000 0.898 75 P HA 0.040 nan 4.420 nan 0.000 0.269 75 P C -0.266 176.908 177.300 -0.210 0.000 1.217 75 P CA 0.317 63.299 63.100 -0.196 0.000 0.783 75 P CB 0.218 31.768 31.700 -0.250 0.000 0.898 76 K N 1.279 121.576 120.400 -0.171 0.000 2.249 76 K HA 0.498 4.818 4.320 0.000 0.000 0.280 76 K C 0.583 177.056 176.600 -0.212 0.000 1.033 76 K CA -0.036 56.132 56.287 -0.199 0.000 0.946 76 K CB 0.608 33.027 32.500 -0.135 0.000 1.005 76 K HN 0.638 nan 8.250 nan 0.000 0.469 77 G N 2.016 110.623 108.800 -0.322 0.000 2.513 77 G HA2 0.601 4.561 3.960 0.000 0.000 0.317 77 G HA3 0.601 4.561 3.960 0.000 0.000 0.317 77 G C -1.517 173.124 174.900 -0.432 0.000 1.277 77 G CA -0.407 44.513 45.100 -0.299 0.000 0.955 77 G HN 0.383 nan 8.290 nan 0.000 0.484 78 Y N 0.271 120.455 120.300 -0.193 0.000 2.442 78 Y HA 0.453 5.003 4.550 0.000 0.000 0.344 78 Y C -0.477 175.292 175.900 -0.217 0.000 0.976 78 Y CA -0.805 57.215 58.100 -0.134 0.000 1.040 78 Y CB 2.289 40.710 38.460 -0.065 0.000 1.228 78 Y HN 0.476 nan 8.280 nan 0.000 0.451 79 F N 3.663 123.673 119.950 0.099 0.000 2.467 79 F HA 0.163 4.690 4.527 0.000 0.000 0.362 79 F C 0.978 176.837 175.800 0.098 0.000 1.090 79 F CA 0.153 58.200 58.000 0.079 0.000 1.202 79 F CB 0.597 39.617 39.000 0.032 0.000 1.113 79 F HN 0.502 nan 8.300 nan 0.000 0.541 80 L N 1.196 122.559 121.223 0.233 0.000 2.249 80 L HA 0.042 4.382 4.340 0.000 0.000 0.207 80 L C 0.943 177.904 176.870 0.150 0.000 1.090 80 L CA 0.516 55.438 54.840 0.138 0.000 0.802 80 L CB -0.470 41.630 42.059 0.070 0.000 0.947 80 L HN 0.443 nan 8.230 nan 0.000 0.453 81 T N 1.894 116.586 114.554 0.230 0.000 2.834 81 T HA 0.102 4.452 4.350 0.000 0.000 0.298 81 T C 0.257 175.052 174.700 0.159 0.000 0.966 81 T CA -0.186 62.021 62.100 0.178 0.000 1.141 81 T CB 0.576 69.549 68.868 0.175 0.000 0.905 81 T HN 0.074 nan 8.240 nan 0.000 0.535 82 K N 2.838 123.212 120.400 -0.044 0.000 2.436 82 K HA 0.404 4.724 4.320 0.000 0.000 0.275 82 K C -0.226 176.368 176.600 -0.010 0.000 0.999 82 K CA 0.133 56.315 56.287 -0.175 0.000 0.980 82 K CB 0.533 32.630 32.500 -0.671 0.000 0.919 82 K HN 0.518 nan 8.250 nan 0.000 0.484 83 I N 2.164 122.751 120.570 0.028 0.000 2.918 83 I HA 0.264 4.434 4.170 0.000 0.000 0.301 83 I C -1.735 174.495 176.117 0.189 0.000 1.312 83 I CA -0.971 60.388 61.300 0.098 0.000 1.007 83 I CB 1.452 39.304 38.000 -0.246 0.000 1.281 83 I HN 0.511 nan 8.210 nan 0.000 0.440 84 F N 7.113 127.151 119.950 0.146 0.000 2.311 84 F HA 0.518 5.046 4.527 0.000 0.000 0.371 84 F C -0.963 175.025 175.800 0.313 0.000 1.083 84 F CA -0.054 58.045 58.000 0.166 0.000 1.113 84 F CB 0.100 39.168 39.000 0.113 0.000 1.349 84 F HN 0.383 nan 8.300 nan 0.000 0.470 85 H N 6.861 125.837 119.070 -0.156 0.000 2.954 85 H HA 0.311 4.867 4.556 0.000 0.000 0.361 85 H C -2.456 172.735 175.328 -0.227 0.000 1.122 85 H CA -1.860 54.127 56.048 -0.102 0.000 1.217 85 H CB 2.781 32.413 29.762 -0.217 0.000 1.776 85 H HN 0.214 nan 8.280 nan 0.000 0.533 86 P HA -0.120 nan 4.420 nan 0.000 0.217 86 P C 0.172 177.486 177.300 0.024 0.000 1.151 86 P CA 1.688 64.673 63.100 -0.191 0.000 0.849 86 P CB 0.327 31.855 31.700 -0.286 0.000 0.787 87 N N -1.934 116.948 118.700 0.303 0.000 2.270 87 N HA 0.100 4.840 4.740 0.000 0.000 0.198 87 N C -0.690 174.850 175.510 0.050 0.000 1.117 87 N CA -0.063 53.076 53.050 0.148 0.000 0.845 87 N CB 0.381 38.959 38.487 0.151 0.000 0.980 87 N HN -0.052 nan 8.380 nan 0.000 0.486 88 V N 0.665 120.610 119.914 0.052 0.000 2.409 88 V HA 0.568 4.688 4.120 0.000 0.000 0.291 88 V C 0.902 177.011 176.094 0.024 0.000 1.020 88 V CA -0.979 61.331 62.300 0.016 0.000 0.848 88 V CB 1.207 33.008 31.823 -0.036 0.000 0.990 88 V HN 0.169 nan 8.190 nan 0.000 0.430 89 G N 2.797 111.613 108.800 0.028 0.000 2.535 89 G HA2 0.467 4.427 3.960 0.000 0.000 0.282 89 G HA3 0.467 4.427 3.960 0.000 0.000 0.282 89 G C 1.064 175.999 174.900 0.058 0.000 1.350 89 G CA 0.157 45.276 45.100 0.032 0.000 1.039 89 G HN 0.928 nan 8.290 nan 0.000 0.509 90 A N -0.714 122.141 122.820 0.058 0.000 2.066 90 A HA 0.025 4.345 4.320 0.000 0.000 0.218 90 A C 1.768 179.398 177.584 0.077 0.000 1.157 90 A CA 1.016 53.092 52.037 0.064 0.000 0.670 90 A CB -0.145 18.887 19.000 0.053 0.000 0.804 90 A HN 0.456 nan 8.150 nan 0.000 0.453 91 N N -0.628 118.133 118.700 0.103 0.000 2.268 91 N HA 0.198 4.938 4.740 0.000 0.000 0.204 91 N C 1.021 176.665 175.510 0.223 0.000 1.124 91 N CA 0.863 53.996 53.050 0.138 0.000 0.838 91 N CB 0.609 39.195 38.487 0.165 0.000 0.994 91 N HN 0.574 nan 8.380 nan 0.000 0.489 92 G N 1.082 109.999 108.800 0.196 0.000 2.159 92 G HA2 -0.301 3.659 3.960 0.000 0.000 0.256 92 G HA3 -0.301 3.659 3.960 0.000 0.000 0.256 92 G C -0.303 174.739 174.900 0.237 0.000 0.977 92 G CA 0.060 45.312 45.100 0.254 0.000 0.652 92 G HN 0.426 nan 8.290 nan 0.000 0.531 93 E N 0.025 120.285 120.200 0.100 0.000 2.392 93 E HA 0.520 4.870 4.350 0.000 0.000 0.264 93 E C 0.640 177.153 176.600 -0.146 0.000 1.024 93 E CA -0.053 56.192 56.400 -0.259 0.000 0.903 93 E CB 0.857 30.408 29.700 -0.248 0.000 0.963 93 E HN 0.435 nan 8.360 nan 0.000 0.432 94 I N 2.203 122.638 120.570 -0.225 0.000 2.331 94 I HA 0.070 4.241 4.170 0.000 0.000 0.292 94 I C 0.143 176.174 176.117 -0.142 0.000 0.998 94 I CA -1.004 60.215 61.300 -0.134 0.000 1.267 94 I CB 1.057 38.955 38.000 -0.170 0.000 1.386 94 I HN 0.632 nan 8.210 nan 0.000 0.476 95 C N 7.653 126.902 119.300 -0.085 0.000 2.271 95 C HA -0.032 4.428 4.460 0.000 0.000 0.397 95 C C 2.147 177.086 174.990 -0.086 0.000 1.533 95 C CA 0.228 59.204 59.018 -0.070 0.000 1.433 95 C CB -0.787 26.934 27.740 -0.032 0.000 2.511 95 C HN 0.778 nan 8.230 nan 0.000 0.610 96 V N 4.152 124.007 119.914 -0.098 0.000 2.343 96 V HA -0.185 3.935 4.120 0.000 0.000 0.247 96 V C 2.050 178.100 176.094 -0.073 0.000 1.051 96 V CA 2.405 64.640 62.300 -0.108 0.000 1.036 96 V CB -1.161 30.595 31.823 -0.111 0.000 0.654 96 V HN 0.941 nan 8.190 nan 0.000 0.451 97 N N 0.635 119.308 118.700 -0.045 0.000 2.149 97 N HA -0.131 4.609 4.740 0.000 0.000 0.188 97 N C 1.774 177.284 175.510 -0.000 0.000 1.019 97 N CA 1.620 54.659 53.050 -0.019 0.000 0.857 97 N CB -0.326 38.154 38.487 -0.012 0.000 0.997 97 N HN 0.432 nan 8.380 nan 0.000 0.426 98 V N 1.412 121.324 119.914 -0.004 0.000 2.307 98 V HA -0.177 3.943 4.120 0.000 0.000 0.245 98 V C 2.110 178.223 176.094 0.031 0.000 1.045 98 V CA 1.353 63.663 62.300 0.018 0.000 1.024 98 V CB -0.486 31.346 31.823 0.014 0.000 0.651 98 V HN 0.334 nan 8.190 nan 0.000 0.449 99 L N -0.508 120.710 121.223 -0.008 0.000 2.191 99 L HA -0.184 4.156 4.340 0.000 0.000 0.212 99 L C 2.384 179.294 176.870 0.068 0.000 1.103 99 L CA 1.495 56.333 54.840 -0.005 0.000 0.769 99 L CB -0.557 41.437 42.059 -0.108 0.000 0.908 99 L HN 0.315 nan 8.230 nan 0.000 0.438 100 K N 0.010 120.432 120.400 0.035 0.000 2.418 100 K HA 0.022 4.342 4.320 0.000 0.000 0.195 100 K C 0.405 177.119 176.600 0.190 0.000 1.035 100 K CA -0.026 56.317 56.287 0.094 0.000 1.003 100 K CB 0.147 32.658 32.500 0.017 0.000 0.793 100 K HN 0.249 nan 8.250 nan 0.000 0.494 101 R N 2.115 122.711 120.500 0.160 0.000 2.458 101 R HA -0.054 4.286 4.340 0.000 0.000 0.303 101 R C -0.292 176.116 176.300 0.180 0.000 1.013 101 R CA 0.486 56.670 56.100 0.140 0.000 1.026 101 R CB 0.074 30.438 30.300 0.107 0.000 0.948 101 R HN 0.270 nan 8.270 nan 0.000 0.417 102 D N 0.256 120.732 120.400 0.127 0.000 3.059 102 D HA -0.259 4.381 4.640 0.000 0.000 0.220 102 D C -0.455 175.887 176.300 0.069 0.000 1.169 102 D CA 0.844 54.888 54.000 0.072 0.000 0.902 102 D CB -0.805 40.014 40.800 0.032 0.000 1.116 102 D HN 0.623 nan 8.370 nan 0.000 0.417 103 W N 2.452 123.755 121.300 0.004 0.000 2.251 103 W HA 0.238 4.898 4.660 -0.000 0.000 0.327 103 W C 0.466 176.962 176.519 -0.038 0.000 1.361 103 W CA 1.211 58.552 57.345 -0.008 0.000 1.234 103 W CB 0.824 30.304 29.460 0.033 0.000 1.212 103 W HN 0.074 nan 8.180 nan 0.000 0.557 104 T N 1.761 115.845 114.554 -0.783 0.000 2.883 104 T HA 0.563 4.913 4.350 0.000 0.000 0.296 104 T C 0.529 174.725 174.700 -0.839 0.000 1.117 104 T CA -0.187 61.585 62.100 -0.547 0.000 1.006 104 T CB 1.555 70.225 68.868 -0.330 0.000 1.191 104 T HN 0.456 nan 8.240 nan 0.000 0.508 105 A N 0.359 122.971 122.820 -0.348 0.000 2.216 105 A HA 0.035 4.355 4.320 0.000 0.000 0.214 105 A C 1.900 179.298 177.584 -0.311 0.000 1.160 105 A CA 1.170 53.062 52.037 -0.241 0.000 0.725 105 A CB -0.880 18.069 19.000 -0.084 0.000 0.784 105 A HN 0.931 nan 8.150 nan 0.000 0.472 106 E N -0.118 119.875 120.200 -0.345 0.000 2.481 106 E HA 0.084 4.434 4.350 0.000 0.000 0.195 106 E C 0.193 176.587 176.600 -0.343 0.000 1.047 106 E CA -0.169 56.066 56.400 -0.275 0.000 0.867 106 E CB -0.307 29.270 29.700 -0.205 0.000 0.858 106 E HN 0.580 nan 8.360 nan 0.000 0.513 107 L N 0.812 121.671 121.223 -0.606 0.000 2.421 107 L HA 0.490 4.830 4.340 0.000 0.000 0.263 107 L C 0.733 177.430 176.870 -0.290 0.000 1.122 107 L CA -0.154 54.309 54.840 -0.629 0.000 0.804 107 L CB 1.288 42.609 42.059 -1.231 0.000 1.150 107 L HN 0.099 nan 8.230 nan 0.000 0.457 108 G N 0.125 108.960 108.800 0.057 0.000 3.058 108 G HA2 0.429 4.389 3.960 0.000 0.000 0.282 108 G HA3 0.429 4.389 3.960 0.000 0.000 0.282 108 G C 0.541 175.711 174.900 0.450 0.000 1.248 108 G CA -0.635 44.678 45.100 0.355 0.000 0.822 108 G HN 0.508 nan 8.290 nan 0.000 0.579 109 I N -0.004 120.765 120.570 0.331 0.000 2.226 109 I HA -0.124 4.046 4.170 0.000 0.000 0.245 109 I C 2.890 179.089 176.117 0.137 0.000 1.100 109 I CA 1.175 62.586 61.300 0.185 0.000 1.374 109 I CB -0.131 37.907 38.000 0.063 0.000 1.057 109 I HN 0.470 nan 8.210 nan 0.000 0.413 110 R N 0.453 121.026 120.500 0.123 0.000 2.083 110 R HA -0.285 4.055 4.340 0.000 0.000 0.237 110 R C 2.538 178.908 176.300 0.117 0.000 1.137 110 R CA 2.237 58.390 56.100 0.088 0.000 0.951 110 R CB -0.443 29.899 30.300 0.070 0.000 0.851 110 R HN 0.425 nan 8.270 nan 0.000 0.434 111 H N -0.137 118.985 119.070 0.087 0.000 2.353 111 H HA -0.066 4.490 4.556 0.000 0.000 0.300 111 H C 1.820 177.234 175.328 0.145 0.000 1.090 111 H CA 2.029 58.136 56.048 0.098 0.000 1.327 111 H CB -0.158 29.650 29.762 0.077 0.000 1.383 111 H HN 0.046 nan 8.280 nan 0.000 0.508 112 V N 0.718 120.687 119.914 0.091 0.000 2.343 112 V HA -0.247 3.874 4.120 0.000 0.000 0.247 112 V C 2.685 178.721 176.094 -0.097 0.000 1.051 112 V CA 1.871 64.163 62.300 -0.013 0.000 1.036 112 V CB -0.602 31.277 31.823 0.094 0.000 0.654 112 V HN 0.426 nan 8.190 nan 0.000 0.451 113 L N -0.937 120.257 121.223 -0.049 0.000 2.093 113 L HA -0.135 4.205 4.340 0.000 0.000 0.208 113 L C 2.422 179.258 176.870 -0.057 0.000 1.085 113 L CA 0.985 55.790 54.840 -0.059 0.000 0.755 113 L CB -0.535 41.504 42.059 -0.033 0.000 0.904 113 L HN 0.334 nan 8.230 nan 0.000 0.435 114 L N -0.383 120.809 121.223 -0.052 0.000 2.056 114 L HA -0.158 4.182 4.340 0.000 0.000 0.207 114 L C 2.431 179.264 176.870 -0.063 0.000 1.078 114 L CA 1.982 56.801 54.840 -0.034 0.000 0.749 114 L CB -0.700 41.359 42.059 -0.000 0.000 0.901 114 L HN 0.119 nan 8.230 nan 0.000 0.433 115 T N -0.215 114.246 114.554 -0.156 0.000 2.746 115 T HA -0.138 4.212 4.350 0.000 0.000 0.267 115 T C 1.957 176.613 174.700 -0.073 0.000 1.039 115 T CA 1.987 64.002 62.100 -0.142 0.000 1.142 115 T CB -0.283 68.420 68.868 -0.275 0.000 0.866 115 T HN 0.302 nan 8.240 nan 0.000 0.444 116 I N 0.721 121.236 120.570 -0.091 0.000 2.163 116 I HA -0.142 4.028 4.170 0.000 0.000 0.240 116 I C 2.601 178.700 176.117 -0.030 0.000 1.081 116 I CA 1.229 62.483 61.300 -0.077 0.000 1.353 116 I CB -0.294 37.617 38.000 -0.148 0.000 1.054 116 I HN 0.158 nan 8.210 nan 0.000 0.407 117 K N 0.628 121.015 120.400 -0.021 0.000 2.020 117 K HA -0.260 4.060 4.320 0.000 0.000 0.212 117 K C 2.278 178.884 176.600 0.010 0.000 1.050 117 K CA 2.258 58.549 56.287 0.006 0.000 0.929 117 K CB -0.287 32.223 32.500 0.017 0.000 0.714 117 K HN 0.373 nan 8.250 nan 0.000 0.443 118 C N 0.664 119.975 119.300 0.018 0.000 2.410 118 C HA -0.089 4.371 4.460 0.000 0.000 0.281 118 C C 2.477 177.506 174.990 0.066 0.000 1.318 118 C CA 0.273 59.319 59.018 0.046 0.000 1.776 118 C CB -0.853 26.932 27.740 0.075 0.000 1.942 118 C HN 0.549 nan 8.230 nan 0.000 0.508 119 L N 0.369 121.628 121.223 0.060 0.000 2.201 119 L HA -0.022 4.318 4.340 0.000 0.000 0.212 119 L C 2.225 179.217 176.870 0.202 0.000 1.105 119 L CA 1.588 56.497 54.840 0.115 0.000 0.775 119 L CB -0.549 41.532 42.059 0.036 0.000 0.913 119 L HN 0.318 nan 8.230 nan 0.000 0.440 120 L N -1.284 119.972 121.223 0.055 0.000 2.131 120 L HA -0.220 4.120 4.340 0.000 0.000 0.210 120 L C 2.319 179.304 176.870 0.191 0.000 1.092 120 L CA 1.249 56.115 54.840 0.043 0.000 0.759 120 L CB -0.464 41.511 42.059 -0.141 0.000 0.903 120 L HN 0.270 nan 8.230 nan 0.000 0.435 121 I N -1.642 118.947 120.570 0.032 0.000 2.400 121 I HA -0.125 4.045 4.170 0.000 0.000 0.248 121 I C 0.546 176.494 176.117 -0.283 0.000 1.109 121 I CA 0.771 61.973 61.300 -0.163 0.000 1.425 121 I CB -0.006 37.775 38.000 -0.365 0.000 1.094 121 I HN 0.239 nan 8.210 nan 0.000 0.425 122 H N 0.817 119.968 119.070 0.135 0.000 2.569 122 H HA 0.383 4.939 4.556 0.000 0.000 0.247 122 H C -2.384 172.995 175.328 0.085 0.000 1.346 122 H CA -2.242 53.861 56.048 0.091 0.000 1.502 122 H CB 0.280 30.078 29.762 0.059 0.000 1.512 122 H HN -0.015 nan 8.280 nan 0.000 0.502 123 P HA -0.016 nan 4.420 nan 0.000 0.271 123 P C 0.209 177.526 177.300 0.029 0.000 1.238 123 P CA -0.044 63.075 63.100 0.031 0.000 0.794 123 P CB 0.814 32.328 31.700 -0.309 0.000 0.959 124 N N 1.389 120.103 118.700 0.025 0.000 2.904 124 N HA 0.152 4.892 4.740 0.000 0.000 0.257 124 N C -1.987 173.505 175.510 -0.031 0.000 1.363 124 N CA -1.421 51.634 53.050 0.009 0.000 0.856 124 N CB 0.790 39.298 38.487 0.036 0.000 1.166 124 N HN 0.305 nan 8.380 nan 0.000 0.499 125 P HA -0.123 nan 4.420 nan 0.000 0.230 125 P C 1.057 178.321 177.300 -0.059 0.000 1.158 125 P CA 0.877 63.917 63.100 -0.100 0.000 0.769 125 P CB 0.495 32.115 31.700 -0.134 0.000 0.807 126 E N 1.021 121.199 120.200 -0.038 0.000 2.265 126 E HA -0.097 4.253 4.350 0.000 0.000 0.196 126 E C 0.251 176.840 176.600 -0.018 0.000 0.996 126 E CA 0.995 57.381 56.400 -0.024 0.000 0.832 126 E CB -0.856 28.835 29.700 -0.016 0.000 0.756 126 E HN 0.211 nan 8.360 nan 0.000 0.491 127 S N 0.849 116.539 115.700 -0.016 0.000 2.312 127 S HA 0.616 5.086 4.470 0.000 0.000 0.211 127 S C -0.053 174.538 174.600 -0.015 0.000 1.315 127 S CA -0.309 57.884 58.200 -0.011 0.000 1.267 127 S CB 0.923 64.121 63.200 -0.003 0.000 1.072 127 S HN 0.472 nan 8.310 nan 0.000 0.490 128 A N 1.734 124.538 122.820 -0.027 0.000 2.354 128 A HA 0.569 4.890 4.320 0.000 0.000 0.281 128 A C 0.949 178.518 177.584 -0.025 0.000 1.174 128 A CA -0.537 51.478 52.037 -0.037 0.000 0.828 128 A CB 0.009 18.973 19.000 -0.060 0.000 1.099 128 A HN 0.712 nan 8.150 nan 0.000 0.516 129 L N 1.698 122.910 121.223 -0.019 0.000 2.307 129 L HA 0.046 4.386 4.340 0.000 0.000 0.211 129 L C 0.986 177.846 176.870 -0.016 0.000 1.099 129 L CA 0.362 55.194 54.840 -0.013 0.000 0.816 129 L CB -0.115 41.939 42.059 -0.008 0.000 0.952 129 L HN 0.738 nan 8.230 nan 0.000 0.455 130 N N 1.073 119.749 118.700 -0.041 0.000 2.678 130 N HA -0.014 4.726 4.740 0.000 0.000 0.231 130 N C 1.087 176.547 175.510 -0.083 0.000 1.038 130 N CA -0.068 52.944 53.050 -0.065 0.000 0.932 130 N CB 0.861 39.268 38.487 -0.133 0.000 1.176 130 N HN 0.142 nan 8.380 nan 0.000 0.511 131 E N 2.731 122.911 120.200 -0.032 0.000 2.097 131 E HA -0.272 4.078 4.350 0.000 0.000 0.196 131 E C 1.024 177.614 176.600 -0.015 0.000 1.000 131 E CA 1.397 57.784 56.400 -0.021 0.000 0.804 131 E CB -0.321 29.380 29.700 0.002 0.000 0.740 131 E HN 0.765 nan 8.360 nan 0.000 0.454 132 E N 0.950 121.164 120.200 0.024 0.000 2.072 132 E HA -0.112 4.238 4.350 0.000 0.000 0.191 132 E C 2.069 178.699 176.600 0.050 0.000 0.985 132 E CA 1.158 57.613 56.400 0.092 0.000 0.801 132 E CB -0.140 29.685 29.700 0.210 0.000 0.750 132 E HN 0.322 nan 8.360 nan 0.000 0.452 133 A N 0.820 123.511 122.820 -0.214 0.000 1.902 133 A HA -0.114 4.206 4.320 0.000 0.000 0.217 133 A C 2.408 179.811 177.584 -0.300 0.000 1.181 133 A CA 1.843 53.558 52.037 -0.537 0.000 0.623 133 A CB -1.194 17.220 19.000 -0.976 0.000 0.818 133 A HN 0.452 nan 8.150 nan 0.000 0.443 134 G N -0.772 107.891 108.800 -0.227 0.000 2.404 134 G HA2 -0.238 3.722 3.960 0.000 0.000 0.215 134 G HA3 -0.238 3.722 3.960 0.000 0.000 0.215 134 G C 1.747 176.575 174.900 -0.120 0.000 1.174 134 G CA 0.996 45.983 45.100 -0.189 0.000 0.780 134 G HN 0.552 nan 8.290 nan 0.000 0.537 135 R N -0.052 120.413 120.500 -0.058 0.000 2.080 135 R HA 0.024 4.364 4.340 0.000 0.000 0.236 135 R C 2.601 178.907 176.300 0.010 0.000 1.137 135 R CA 1.271 57.364 56.100 -0.013 0.000 0.943 135 R CB -0.431 29.878 30.300 0.014 0.000 0.846 135 R HN 0.385 nan 8.270 nan 0.000 0.431 136 L N 0.811 122.062 121.223 0.046 0.000 2.046 136 L HA -0.204 4.136 4.340 0.000 0.000 0.208 136 L C 2.643 179.555 176.870 0.069 0.000 1.077 136 L CA 1.008 55.909 54.840 0.101 0.000 0.747 136 L CB -0.413 41.782 42.059 0.226 0.000 0.896 136 L HN 0.339 nan 8.230 nan 0.000 0.432 137 L N -0.260 120.917 121.223 -0.077 0.000 1.989 137 L HA -0.276 4.064 4.340 0.000 0.000 0.211 137 L C 2.459 179.355 176.870 0.042 0.000 1.071 137 L CA 1.608 56.341 54.840 -0.178 0.000 0.749 137 L CB -0.101 41.621 42.059 -0.562 0.000 0.890 137 L HN 0.197 nan 8.230 nan 0.000 0.431 138 L N -0.948 120.269 121.223 -0.009 0.000 2.156 138 L HA -0.159 4.181 4.340 0.000 0.000 0.208 138 L C 2.261 179.159 176.870 0.047 0.000 1.095 138 L CA 1.250 56.100 54.840 0.018 0.000 0.770 138 L CB -0.330 41.722 42.059 -0.012 0.000 0.914 138 L HN 0.317 nan 8.230 nan 0.000 0.439 139 E N -1.090 119.142 120.200 0.052 0.000 2.340 139 E HA 0.016 4.366 4.350 0.000 0.000 0.198 139 E C 0.179 176.824 176.600 0.075 0.000 0.961 139 E CA 0.113 56.545 56.400 0.054 0.000 0.905 139 E CB 0.433 30.157 29.700 0.040 0.000 0.884 139 E HN 0.155 nan 8.360 nan 0.000 0.491 140 N N -0.342 118.420 118.700 0.103 0.000 2.785 140 N HA -0.022 4.718 4.740 0.000 0.000 0.224 140 N C -0.527 175.073 175.510 0.150 0.000 1.448 140 N CA -0.180 52.937 53.050 0.110 0.000 0.748 140 N CB -0.358 38.174 38.487 0.076 0.000 1.385 140 N HN -0.007 nan 8.380 nan 0.000 0.538 141 Y N 1.693 122.047 120.300 0.090 0.000 2.165 141 Y HA -0.211 4.339 4.550 0.000 0.000 0.286 141 Y C 1.378 177.372 175.900 0.157 0.000 1.155 141 Y CA 2.170 60.360 58.100 0.149 0.000 1.164 141 Y CB 0.405 38.928 38.460 0.106 0.000 0.978 141 Y HN 0.381 nan 8.280 nan 0.000 0.513 142 E N 0.084 120.382 120.200 0.164 0.000 2.118 142 E HA -0.223 4.127 4.350 0.000 0.000 0.195 142 E C 2.020 178.587 176.600 -0.056 0.000 0.992 142 E CA 1.547 57.981 56.400 0.057 0.000 0.804 142 E CB -0.290 29.463 29.700 0.087 0.000 0.741 142 E HN 0.497 nan 8.360 nan 0.000 0.458 143 E N -0.368 119.821 120.200 -0.018 0.000 2.107 143 E HA -0.166 4.184 4.350 0.000 0.000 0.191 143 E C 1.848 178.417 176.600 -0.051 0.000 0.982 143 E CA 0.744 57.123 56.400 -0.035 0.000 0.809 143 E CB -0.372 29.333 29.700 0.009 0.000 0.756 143 E HN 0.442 nan 8.360 nan 0.000 0.459 144 Y N 0.533 120.758 120.300 -0.126 0.000 2.097 144 Y HA -0.212 4.338 4.550 0.000 0.000 0.282 144 Y C 2.055 177.836 175.900 -0.200 0.000 1.152 144 Y CA 2.301 60.346 58.100 -0.092 0.000 1.136 144 Y CB -0.933 37.400 38.460 -0.213 0.000 0.975 144 Y HN 0.060 nan 8.280 nan 0.000 0.498 145 A N 1.058 123.389 122.820 -0.816 0.000 1.902 145 A HA -0.108 4.212 4.320 0.000 0.000 0.217 145 A C 2.475 179.759 177.584 -0.500 0.000 1.181 145 A CA 2.179 53.715 52.037 -0.836 0.000 0.623 145 A CB -1.608 17.069 19.000 -0.538 0.000 0.818 145 A HN 0.730 nan 8.150 nan 0.000 0.443 146 A N -0.471 122.157 122.820 -0.320 0.000 1.877 146 A HA -0.162 4.158 4.320 0.000 0.000 0.216 146 A C 2.244 179.683 177.584 -0.241 0.000 1.186 146 A CA 1.481 53.386 52.037 -0.220 0.000 0.620 146 A CB -0.473 18.439 19.000 -0.146 0.000 0.822 146 A HN 0.409 nan 8.150 nan 0.000 0.443 147 R N -0.432 119.894 120.500 -0.289 0.000 2.081 147 R HA -0.104 4.236 4.340 0.000 0.000 0.235 147 R C 2.414 178.533 176.300 -0.301 0.000 1.131 147 R CA 1.467 57.339 56.100 -0.380 0.000 0.960 147 R CB -1.016 28.865 30.300 -0.699 0.000 0.856 147 R HN 0.542 nan 8.270 nan 0.000 0.436 148 A N 1.059 123.716 122.820 -0.271 0.000 1.930 148 A HA -0.119 4.201 4.320 0.000 0.000 0.217 148 A C 2.231 179.714 177.584 -0.169 0.000 1.175 148 A CA 0.977 52.911 52.037 -0.173 0.000 0.627 148 A CB -0.307 18.352 19.000 -0.567 0.000 0.815 148 A HN 0.214 nan 8.150 nan 0.000 0.443 149 R N -1.023 119.333 120.500 -0.241 0.000 2.092 149 R HA -0.074 4.266 4.340 0.000 0.000 0.231 149 R C 1.853 178.114 176.300 -0.066 0.000 1.119 149 R CA 1.242 57.257 56.100 -0.141 0.000 0.970 149 R CB -0.473 29.739 30.300 -0.148 0.000 0.864 149 R HN 0.385 nan 8.270 nan 0.000 0.440 150 L N 0.276 121.446 121.223 -0.087 0.000 2.027 150 L HA -0.156 4.184 4.340 0.000 0.000 0.206 150 L C 2.220 179.085 176.870 -0.007 0.000 1.074 150 L CA 1.324 56.128 54.840 -0.060 0.000 0.745 150 L CB -0.771 41.234 42.059 -0.091 0.000 0.898 150 L HN 0.117 nan 8.230 nan 0.000 0.433 151 L N -0.996 120.242 121.223 0.024 0.000 2.083 151 L HA -0.195 4.145 4.340 0.000 0.000 0.209 151 L C 2.397 179.384 176.870 0.196 0.000 1.083 151 L CA 1.866 56.792 54.840 0.143 0.000 0.752 151 L CB -0.861 41.297 42.059 0.164 0.000 0.899 151 L HN 0.292 nan 8.230 nan 0.000 0.433 152 T N -1.272 113.389 114.554 0.178 0.000 2.746 152 T HA -0.202 4.148 4.350 0.000 0.000 0.267 152 T C 1.721 176.455 174.700 0.057 0.000 1.039 152 T CA 1.385 63.599 62.100 0.189 0.000 1.142 152 T CB -0.125 68.907 68.868 0.273 0.000 0.866 152 T HN 0.305 nan 8.240 nan 0.000 0.444 153 E N 1.054 121.268 120.200 0.024 0.000 2.085 153 E HA -0.086 4.264 4.350 0.000 0.000 0.194 153 E C 1.919 178.486 176.600 -0.054 0.000 0.994 153 E CA 1.167 57.556 56.400 -0.019 0.000 0.801 153 E CB -0.460 29.223 29.700 -0.028 0.000 0.743 153 E HN 0.549 nan 8.360 nan 0.000 0.453 154 I N -0.358 120.174 120.570 -0.064 0.000 2.193 154 I HA -0.205 3.965 4.170 0.000 0.000 0.240 154 I C 2.247 178.188 176.117 -0.293 0.000 1.084 154 I CA 1.227 62.411 61.300 -0.193 0.000 1.365 154 I CB -0.312 37.539 38.000 -0.249 0.000 1.064 154 I HN 0.239 nan 8.210 nan 0.000 0.410 155 H N 0.119 119.163 119.070 -0.045 0.000 2.520 155 H HA 0.193 4.749 4.556 0.000 0.000 0.279 155 H C 1.309 176.534 175.328 -0.172 0.000 0.990 155 H CA 0.553 56.558 56.048 -0.073 0.000 1.288 155 H CB -0.013 29.735 29.762 -0.023 0.000 1.446 155 H HN 0.257 nan 8.280 nan 0.000 0.538 156 G N 0.000 108.714 108.800 -0.143 0.000 5.446 156 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 156 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 156 G CA 0.000 44.891 45.100 -0.348 0.000 0.502 156 G HN 0.000 nan 8.290 nan 0.000 0.925