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 1fz9_1_E DATA FIRST_RESID 3 DATA SEQUENCE KLGIHSNDTR DAWVNKIAQL NTLEKAAEML KQFRMDHTTP FRNSYELDND DATA SEQUENCE YLWIEAKLEE KVAVLKARAF NEVDFRHKTA FGEDAKSVLD GTVAKMNAAK DATA SEQUENCE DKWEAEKIHI GFRQAYKPPI MPVNYFLDGE RQLGTRLMEL RNLNYYDTPL DATA SEQUENCE EELRKQRGVR VVHLQSP 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.592 176.600 -0.014 0.000 0.988 3 K CA 0.000 56.281 56.287 -0.010 0.000 0.838 3 K CB 0.000 32.493 32.500 -0.011 0.000 1.064 4 L N 1.899 123.111 121.223 -0.018 0.000 2.298 4 L HA 0.904 5.244 4.340 -0.000 0.000 0.268 4 L C 0.109 176.956 176.870 -0.038 0.000 1.010 4 L CA -0.222 54.603 54.840 -0.024 0.000 0.812 4 L CB 2.191 44.240 42.059 -0.018 0.000 1.331 4 L HN 0.883 nan 8.230 nan 0.000 0.450 5 G N 0.115 108.883 108.800 -0.053 0.000 2.343 5 G HA2 0.120 4.080 3.960 -0.000 0.000 0.298 5 G HA3 0.120 4.080 3.960 -0.000 0.000 0.298 5 G C -0.145 174.684 174.900 -0.118 0.000 1.644 5 G CA -0.700 44.358 45.100 -0.070 0.000 0.958 5 G HN 0.501 nan 8.290 nan 0.000 0.702 6 I N -0.055 120.423 120.570 -0.154 0.000 2.133 6 I HA -0.104 4.066 4.170 -0.000 0.000 0.238 6 I C 2.246 178.117 176.117 -0.409 0.000 1.074 6 I CA 1.390 62.517 61.300 -0.289 0.000 1.342 6 I CB -0.149 37.626 38.000 -0.374 0.000 1.053 6 I HN 0.661 nan 8.210 nan 0.000 0.404 7 H N -1.414 117.557 119.070 -0.165 0.000 2.563 7 H HA 0.229 4.785 4.556 -0.000 0.000 0.264 7 H C 0.318 175.429 175.328 -0.363 0.000 0.957 7 H CA 0.100 55.993 56.048 -0.258 0.000 1.173 7 H CB 0.559 30.218 29.762 -0.172 0.000 1.420 7 H HN 0.049 nan 8.280 nan 0.000 0.551 8 S N 0.653 116.250 115.700 -0.171 0.000 2.614 8 S HA 0.438 4.908 4.470 -0.000 0.000 0.275 8 S C -1.487 173.030 174.600 -0.139 0.000 1.161 8 S CA -0.889 57.193 58.200 -0.197 0.000 0.969 8 S CB 0.532 63.662 63.200 -0.117 0.000 1.059 8 S HN 0.636 nan 8.310 nan 0.000 0.482 9 N N 2.075 120.693 118.700 -0.137 0.000 3.179 9 N HA 0.399 5.139 4.740 -0.000 0.000 0.250 9 N C -0.331 175.159 175.510 -0.034 0.000 1.507 9 N CA -0.734 52.273 53.050 -0.072 0.000 0.883 9 N CB -0.030 38.417 38.487 -0.066 0.000 1.435 9 N HN 0.211 nan 8.380 nan 0.000 0.532 10 D N -0.300 120.097 120.400 -0.005 0.000 2.123 10 D HA -0.118 4.522 4.640 -0.000 0.000 0.196 10 D C 1.134 177.466 176.300 0.054 0.000 0.992 10 D CA 2.016 56.027 54.000 0.018 0.000 0.833 10 D CB -0.527 40.284 40.800 0.018 0.000 0.954 10 D HN 0.670 nan 8.370 nan 0.000 0.455 11 T N 0.978 115.576 114.554 0.074 0.000 2.684 11 T HA -0.138 4.212 4.350 -0.000 0.000 0.267 11 T C 2.024 176.866 174.700 0.237 0.000 1.036 11 T CA 1.005 63.202 62.100 0.162 0.000 1.148 11 T CB -0.056 68.906 68.868 0.156 0.000 0.863 11 T HN 0.162 nan 8.240 nan 0.000 0.436 12 R N 0.777 121.353 120.500 0.126 0.000 2.115 12 R HA -0.060 4.280 4.340 -0.000 0.000 0.230 12 R C 2.184 178.609 176.300 0.208 0.000 1.111 12 R CA 1.271 57.463 56.100 0.153 0.000 0.976 12 R CB -0.213 29.950 30.300 -0.229 0.000 0.870 12 R HN 0.406 nan 8.270 nan 0.000 0.445 13 D N 0.655 121.118 120.400 0.106 0.000 2.117 13 D HA -0.108 4.532 4.640 -0.000 0.000 0.198 13 D C 1.844 178.207 176.300 0.106 0.000 0.982 13 D CA 1.369 55.427 54.000 0.097 0.000 0.828 13 D CB -0.208 40.618 40.800 0.043 0.000 0.967 13 D HN 0.196 nan 8.370 nan 0.000 0.464 14 A N 0.595 123.468 122.820 0.089 0.000 1.865 14 A HA -0.192 4.128 4.320 -0.000 0.000 0.217 14 A C 2.125 179.689 177.584 -0.033 0.000 1.191 14 A CA 1.382 53.419 52.037 0.000 0.000 0.623 14 A CB -1.345 17.634 19.000 -0.035 0.000 0.826 14 A HN 0.293 nan 8.150 nan 0.000 0.444 15 W N -0.457 120.885 121.300 0.069 0.000 2.465 15 W HA -0.032 4.628 4.660 -0.000 0.000 0.268 15 W C 2.191 178.732 176.519 0.037 0.000 1.242 15 W CA 1.132 58.508 57.345 0.051 0.000 1.248 15 W CB -0.263 29.230 29.460 0.055 0.000 1.118 15 W HN 0.144 nan 8.180 nan 0.000 0.587 16 V N 0.253 120.330 119.914 0.272 0.000 2.427 16 V HA -0.322 3.798 4.120 -0.000 0.000 0.248 16 V C 1.979 178.127 176.094 0.089 0.000 1.051 16 V CA 2.236 64.646 62.300 0.184 0.000 1.048 16 V CB -0.933 31.013 31.823 0.205 0.000 0.666 16 V HN 0.250 nan 8.190 nan 0.000 0.456 17 N N 0.586 119.317 118.700 0.052 0.000 2.171 17 N HA -0.196 4.544 4.740 -0.000 0.000 0.184 17 N C 1.873 177.370 175.510 -0.021 0.000 1.021 17 N CA 1.649 54.703 53.050 0.006 0.000 0.854 17 N CB -0.275 38.203 38.487 -0.014 0.000 0.994 17 N HN 0.432 nan 8.380 nan 0.000 0.426 18 K N 0.351 120.711 120.400 -0.065 0.000 2.074 18 K HA -0.128 4.192 4.320 -0.000 0.000 0.209 18 K C 1.846 178.433 176.600 -0.022 0.000 1.048 18 K CA 1.456 57.679 56.287 -0.107 0.000 0.926 18 K CB -0.222 32.097 32.500 -0.303 0.000 0.713 18 K HN 0.285 nan 8.250 nan 0.000 0.444 19 I N 0.921 121.512 120.570 0.036 0.000 2.252 19 I HA -0.219 3.951 4.170 -0.000 0.000 0.245 19 I C 2.456 178.576 176.117 0.006 0.000 1.102 19 I CA 1.056 62.379 61.300 0.038 0.000 1.385 19 I CB -0.405 37.618 38.000 0.038 0.000 1.064 19 I HN 0.266 nan 8.210 nan 0.000 0.414 20 A N -0.048 122.775 122.820 0.005 0.000 2.076 20 A HA -0.191 4.129 4.320 -0.000 0.000 0.220 20 A C 1.901 179.481 177.584 -0.007 0.000 1.160 20 A CA 1.302 53.338 52.037 -0.002 0.000 0.653 20 A CB -0.295 18.706 19.000 0.002 0.000 0.801 20 A HN 0.382 nan 8.150 nan 0.000 0.455 21 Q N -0.628 119.167 119.800 -0.009 0.000 2.247 21 Q HA 0.311 4.651 4.340 -0.000 0.000 0.205 21 Q C -0.711 175.286 176.000 -0.005 0.000 0.896 21 Q CA 0.333 56.129 55.803 -0.010 0.000 0.950 21 Q CB -0.174 28.553 28.738 -0.019 0.000 1.054 21 Q HN 0.612 nan 8.270 nan 0.000 0.482 22 L N 1.432 122.654 121.223 -0.003 0.000 2.295 22 L HA 0.374 4.713 4.340 -0.000 0.000 0.281 22 L C 0.416 177.283 176.870 -0.006 0.000 1.018 22 L CA -0.262 54.578 54.840 0.000 0.000 0.841 22 L CB 0.907 42.968 42.059 0.004 0.000 1.218 22 L HN -0.045 nan 8.230 nan 0.000 0.424 23 N N 1.008 119.707 118.700 -0.002 0.000 2.238 23 N HA 0.147 4.887 4.740 -0.000 0.000 0.235 23 N C -0.269 175.241 175.510 0.000 0.000 1.209 23 N CA -0.105 52.942 53.050 -0.004 0.000 0.879 23 N CB 1.627 40.113 38.487 -0.002 0.000 1.136 23 N HN 0.397 nan 8.380 nan 0.000 0.517 24 T N 1.036 115.593 114.554 0.004 0.000 2.861 24 T HA 0.210 4.560 4.350 -0.000 0.000 0.287 24 T C 1.107 175.810 174.700 0.005 0.000 1.003 24 T CA -0.488 61.620 62.100 0.013 0.000 0.977 24 T CB 2.465 71.349 68.868 0.027 0.000 0.996 24 T HN -0.111 nan 8.240 nan 0.000 0.448 25 L N 3.468 124.691 121.223 0.000 0.000 2.042 25 L HA 0.007 4.347 4.340 -0.000 0.000 0.210 25 L C 2.273 179.141 176.870 -0.004 0.000 1.076 25 L CA 2.074 56.893 54.840 -0.035 0.000 0.749 25 L CB -0.457 41.573 42.059 -0.048 0.000 0.893 25 L HN 0.851 nan 8.230 nan 0.000 0.432 26 E N -0.914 119.322 120.200 0.059 0.000 2.028 26 E HA -0.237 4.113 4.350 -0.000 0.000 0.191 26 E C 2.164 178.832 176.600 0.114 0.000 0.988 26 E CA 0.899 57.371 56.400 0.121 0.000 0.799 26 E CB -0.083 29.696 29.700 0.131 0.000 0.755 26 E HN 0.248 nan 8.360 nan 0.000 0.447 27 K N 0.487 120.932 120.400 0.074 0.000 2.001 27 K HA -0.175 4.145 4.320 -0.000 0.000 0.214 27 K C 2.073 178.712 176.600 0.066 0.000 1.050 27 K CA 1.459 57.786 56.287 0.067 0.000 0.934 27 K CB -0.704 31.822 32.500 0.044 0.000 0.718 27 K HN 0.235 nan 8.250 nan 0.000 0.443 28 A N 0.919 123.759 122.820 0.033 0.000 1.883 28 A HA -0.165 4.155 4.320 -0.000 0.000 0.217 28 A C 2.393 179.980 177.584 0.006 0.000 1.186 28 A CA 2.656 54.700 52.037 0.012 0.000 0.624 28 A CB -0.810 18.174 19.000 -0.027 0.000 0.822 28 A HN 0.417 nan 8.150 nan 0.000 0.444 29 A N -0.392 122.414 122.820 -0.022 0.000 1.902 29 A HA -0.159 4.161 4.320 -0.000 0.000 0.217 29 A C 1.980 179.638 177.584 0.123 0.000 1.181 29 A CA 2.209 54.191 52.037 -0.091 0.000 0.623 29 A CB -0.510 18.295 19.000 -0.325 0.000 0.818 29 A HN 0.566 nan 8.150 nan 0.000 0.443 30 E N -0.258 120.106 120.200 0.273 0.000 2.153 30 E HA -0.186 4.164 4.350 -0.000 0.000 0.194 30 E C 1.896 178.609 176.600 0.189 0.000 0.988 30 E CA 1.606 58.185 56.400 0.300 0.000 0.811 30 E CB -0.393 29.426 29.700 0.198 0.000 0.746 30 E HN 0.617 nan 8.360 nan 0.000 0.466 31 M N -0.573 119.117 119.600 0.151 0.000 2.175 31 M HA -0.077 4.403 4.480 -0.000 0.000 0.264 31 M C 1.860 178.272 176.300 0.186 0.000 1.063 31 M CA 1.123 56.524 55.300 0.168 0.000 1.119 31 M CB -0.042 32.649 32.600 0.150 0.000 1.377 31 M HN 0.345 nan 8.290 nan 0.000 0.415 32 L N 0.719 122.011 121.223 0.115 0.000 2.056 32 L HA -0.157 4.183 4.340 -0.000 0.000 0.207 32 L C 2.237 179.193 176.870 0.144 0.000 1.078 32 L CA 1.961 56.854 54.840 0.087 0.000 0.749 32 L CB -0.766 41.278 42.059 -0.024 0.000 0.901 32 L HN 0.296 nan 8.230 nan 0.000 0.433 33 K N -1.175 119.310 120.400 0.142 0.000 2.097 33 K HA -0.243 4.077 4.320 -0.000 0.000 0.205 33 K C 2.229 178.888 176.600 0.097 0.000 1.050 33 K CA 1.412 57.771 56.287 0.120 0.000 0.938 33 K CB -0.083 32.529 32.500 0.186 0.000 0.718 33 K HN 0.327 nan 8.250 nan 0.000 0.442 34 Q N 0.207 120.084 119.800 0.128 0.000 2.050 34 Q HA -0.164 4.176 4.340 -0.000 0.000 0.202 34 Q C 1.728 177.792 176.000 0.106 0.000 0.980 34 Q CA 1.702 57.565 55.803 0.101 0.000 0.840 34 Q CB -0.518 28.301 28.738 0.135 0.000 0.898 34 Q HN 0.368 nan 8.270 nan 0.000 0.424 35 F N 0.718 120.702 119.950 0.056 0.000 2.091 35 F HA -0.202 4.325 4.527 -0.000 0.000 0.299 35 F C 2.008 177.820 175.800 0.020 0.000 1.103 35 F CA 1.887 59.937 58.000 0.083 0.000 1.228 35 F CB -0.100 38.914 39.000 0.025 0.000 0.984 35 F HN 0.053 nan 8.300 nan 0.000 0.477 36 R N -0.968 119.588 120.500 0.092 0.000 2.148 36 R HA -0.147 4.193 4.340 -0.000 0.000 0.227 36 R C 2.056 178.278 176.300 -0.131 0.000 1.103 36 R CA 1.374 57.460 56.100 -0.023 0.000 0.983 36 R CB -0.225 30.101 30.300 0.044 0.000 0.874 36 R HN 0.285 nan 8.270 nan 0.000 0.451 37 M N 0.245 119.774 119.600 -0.117 0.000 2.236 37 M HA -0.069 4.411 4.480 -0.000 0.000 0.266 37 M C 1.116 177.267 176.300 -0.248 0.000 1.070 37 M CA 1.484 56.708 55.300 -0.127 0.000 1.137 37 M CB -0.459 32.095 32.600 -0.077 0.000 1.378 37 M HN -0.014 nan 8.290 nan 0.000 0.426 38 D N -1.009 119.143 120.400 -0.414 0.000 2.249 38 D HA -0.050 4.590 4.640 -0.000 0.000 0.205 38 D C 1.179 176.842 176.300 -1.061 0.000 0.962 38 D CA 1.135 54.694 54.000 -0.735 0.000 0.860 38 D CB 0.039 40.254 40.800 -0.974 0.000 0.955 38 D HN 0.535 nan 8.370 nan 0.000 0.505 39 H N -1.793 116.911 119.070 -0.609 0.000 3.360 39 H HA 0.163 4.719 4.556 -0.000 0.000 0.262 39 H C 0.301 175.040 175.328 -0.983 0.000 1.149 39 H CA 0.036 55.599 56.048 -0.807 0.000 1.181 39 H CB 0.868 29.982 29.762 -1.080 0.000 1.564 39 H HN -0.051 nan 8.280 nan 0.000 0.565 40 T N -0.342 113.852 114.554 -0.600 0.000 2.940 40 T HA 0.511 4.861 4.350 -0.000 0.000 0.288 40 T C 0.182 174.659 174.700 -0.371 0.000 1.033 40 T CA -0.040 61.729 62.100 -0.552 0.000 1.033 40 T CB 2.306 71.059 68.868 -0.192 0.000 1.079 40 T HN 0.507 nan 8.240 nan 0.000 0.496 41 T N -0.334 114.042 114.554 -0.297 0.000 0.541 41 T HA -0.079 4.271 4.350 -0.000 0.000 0.774 41 T C -2.084 172.455 174.700 -0.268 0.000 0.992 41 T CA -0.036 61.914 62.100 -0.250 0.000 4.077 41 T CB -1.855 66.863 68.868 -0.250 0.000 2.303 41 T HN 0.641 nan 8.240 nan 0.000 0.398 42 P HA 0.142 nan 4.420 nan 0.000 0.242 42 P C 0.665 178.038 177.300 0.123 0.000 1.198 42 P CA 0.547 63.609 63.100 -0.064 0.000 0.756 42 P CB -0.344 31.300 31.700 -0.093 0.000 0.911 43 F N 0.180 120.128 119.950 -0.004 0.000 2.661 43 F HA 0.207 4.734 4.527 -0.000 0.000 0.306 43 F C 1.490 177.242 175.800 -0.080 0.000 1.094 43 F CA -1.533 56.462 58.000 -0.008 0.000 1.254 43 F CB -0.593 38.407 39.000 -0.000 0.000 1.040 43 F HN -0.111 nan 8.300 nan 0.000 0.562 44 R N 0.452 120.929 120.500 -0.039 0.000 2.697 44 R HA -0.061 4.279 4.340 -0.000 0.000 0.265 44 R C 0.520 176.742 176.300 -0.131 0.000 1.009 44 R CA 0.398 56.365 56.100 -0.221 0.000 1.099 44 R CB 0.015 30.007 30.300 -0.514 0.000 0.965 44 R HN 0.294 nan 8.270 nan 0.000 0.428 45 N N -0.259 118.330 118.700 -0.184 0.000 2.289 45 N HA -0.139 4.601 4.740 -0.000 0.000 0.184 45 N C -0.034 175.435 175.510 -0.068 0.000 1.016 45 N CA 1.380 54.361 53.050 -0.116 0.000 0.872 45 N CB 0.109 38.503 38.487 -0.155 0.000 0.973 45 N HN 0.782 nan 8.380 nan 0.000 0.433 46 S N -1.642 113.990 115.700 -0.114 0.000 2.565 46 S HA 0.248 4.718 4.470 -0.000 0.000 0.269 46 S C -1.135 173.465 174.600 -0.001 0.000 1.153 46 S CA -0.865 57.351 58.200 0.025 0.000 0.835 46 S CB 0.512 63.735 63.200 0.038 0.000 1.122 46 S HN 0.075 nan 8.310 nan 0.000 0.462 47 Y N 1.380 121.682 120.300 0.004 0.000 2.625 47 Y HA 0.266 4.816 4.550 -0.000 0.000 0.285 47 Y C 2.015 177.946 175.900 0.051 0.000 1.168 47 Y CA -0.058 58.050 58.100 0.013 0.000 1.250 47 Y CB 0.127 38.593 38.460 0.011 0.000 1.130 47 Y HN 0.905 nan 8.280 nan 0.000 0.526 48 E N -0.296 120.008 120.200 0.173 0.000 2.204 48 E HA -0.142 4.208 4.350 -0.000 0.000 0.194 48 E C 0.996 177.669 176.600 0.122 0.000 0.989 48 E CA 1.225 57.714 56.400 0.148 0.000 0.824 48 E CB -0.253 29.535 29.700 0.146 0.000 0.756 48 E HN 0.456 nan 8.360 nan 0.000 0.477 49 L N 1.225 122.499 121.223 0.085 0.000 2.741 49 L HA 0.113 4.453 4.340 -0.000 0.000 0.237 49 L C 1.282 178.226 176.870 0.124 0.000 1.178 49 L CA -0.226 54.631 54.840 0.028 0.000 0.973 49 L CB 0.041 41.959 42.059 -0.235 0.000 1.255 49 L HN 0.055 nan 8.230 nan 0.000 0.498 50 D N 1.459 121.954 120.400 0.158 0.000 2.154 50 D HA -0.262 4.378 4.640 -0.000 0.000 0.190 50 D C 1.574 178.014 176.300 0.233 0.000 1.003 50 D CA 1.641 55.797 54.000 0.261 0.000 0.849 50 D CB 0.213 41.168 40.800 0.257 0.000 0.942 50 D HN 0.189 nan 8.370 nan 0.000 0.446 51 N N -0.042 118.733 118.700 0.124 0.000 2.521 51 N HA -0.038 4.702 4.740 -0.000 0.000 0.188 51 N C 0.070 175.586 175.510 0.010 0.000 1.146 51 N CA 0.638 53.716 53.050 0.048 0.000 0.893 51 N CB 0.373 38.872 38.487 0.019 0.000 0.975 51 N HN 0.434 nan 8.380 nan 0.000 0.451 52 D N -1.592 118.837 120.400 0.048 0.000 2.460 52 D HA -0.032 4.608 4.640 -0.000 0.000 0.263 52 D C 1.438 177.788 176.300 0.083 0.000 1.209 52 D CA -0.131 53.899 54.000 0.050 0.000 0.818 52 D CB 0.056 40.894 40.800 0.063 0.000 1.239 52 D HN 0.277 nan 8.370 nan 0.000 0.530 53 Y N 1.766 122.080 120.300 0.022 0.000 2.165 53 Y HA -0.135 4.415 4.550 -0.000 0.000 0.286 53 Y C 2.032 178.017 175.900 0.142 0.000 1.155 53 Y CA 1.123 59.262 58.100 0.065 0.000 1.164 53 Y CB -0.944 37.452 38.460 -0.106 0.000 0.978 53 Y HN -0.142 nan 8.280 nan 0.000 0.513 54 L N -1.287 119.501 121.223 -0.725 0.000 2.042 54 L HA -0.201 4.139 4.340 -0.000 0.000 0.210 54 L C 2.500 179.290 176.870 -0.134 0.000 1.076 54 L CA 2.048 56.592 54.840 -0.493 0.000 0.749 54 L CB -0.788 40.944 42.059 -0.545 0.000 0.893 54 L HN 0.488 nan 8.230 nan 0.000 0.432 55 W N 0.788 121.969 121.300 -0.199 0.000 2.379 55 W HA -0.131 4.529 4.660 -0.000 0.000 0.307 55 W C 2.332 178.768 176.519 -0.138 0.000 1.200 55 W CA 1.344 58.614 57.345 -0.125 0.000 1.297 55 W CB -0.042 29.367 29.460 -0.085 0.000 1.140 55 W HN -0.043 nan 8.180 nan 0.000 0.507 56 I N 0.286 120.868 120.570 0.019 0.000 2.252 56 I HA -0.288 3.882 4.170 -0.000 0.000 0.245 56 I C 2.443 178.226 176.117 -0.557 0.000 1.102 56 I CA 1.894 63.033 61.300 -0.268 0.000 1.385 56 I CB -0.830 36.944 38.000 -0.376 0.000 1.064 56 I HN 0.098 nan 8.210 nan 0.000 0.414 57 E N 1.707 121.666 120.200 -0.401 0.000 2.049 57 E HA -0.296 4.054 4.350 -0.000 0.000 0.198 57 E C 2.295 178.702 176.600 -0.321 0.000 1.007 57 E CA 1.686 57.881 56.400 -0.342 0.000 0.809 57 E CB -0.095 29.668 29.700 0.104 0.000 0.749 57 E HN 0.466 nan 8.360 nan 0.000 0.450 58 A N 1.264 123.899 122.820 -0.308 0.000 1.940 58 A HA -0.207 4.113 4.320 -0.000 0.000 0.219 58 A C 2.105 179.458 177.584 -0.385 0.000 1.176 58 A CA 1.646 53.491 52.037 -0.320 0.000 0.631 58 A CB -0.424 18.372 19.000 -0.340 0.000 0.814 58 A HN 0.109 nan 8.150 nan 0.000 0.446 59 K N -0.538 119.543 120.400 -0.532 0.000 2.148 59 K HA 0.014 4.334 4.320 -0.000 0.000 0.204 59 K C 1.889 178.303 176.600 -0.311 0.000 1.050 59 K CA 0.852 56.851 56.287 -0.479 0.000 0.942 59 K CB -0.539 31.591 32.500 -0.617 0.000 0.724 59 K HN 0.558 nan 8.250 nan 0.000 0.446 60 L N 1.073 122.096 121.223 -0.334 0.000 2.056 60 L HA -0.182 4.158 4.340 -0.000 0.000 0.207 60 L C 2.212 178.962 176.870 -0.201 0.000 1.078 60 L CA 1.267 55.952 54.840 -0.257 0.000 0.749 60 L CB -0.176 41.668 42.059 -0.359 0.000 0.901 60 L HN 0.228 nan 8.230 nan 0.000 0.433 61 E N -0.217 119.855 120.200 -0.214 0.000 2.058 61 E HA -0.289 4.061 4.350 -0.000 0.000 0.194 61 E C 1.963 178.467 176.600 -0.159 0.000 0.997 61 E CA 1.536 57.828 56.400 -0.179 0.000 0.801 61 E CB -0.168 29.426 29.700 -0.176 0.000 0.746 61 E HN 0.533 nan 8.360 nan 0.000 0.450 62 E N 0.753 120.853 120.200 -0.168 0.000 2.097 62 E HA -0.256 4.094 4.350 -0.000 0.000 0.196 62 E C 2.039 178.570 176.600 -0.114 0.000 1.000 62 E CA 1.283 57.600 56.400 -0.137 0.000 0.804 62 E CB -0.035 29.574 29.700 -0.152 0.000 0.740 62 E HN -0.046 nan 8.360 nan 0.000 0.454 63 K N 0.695 121.025 120.400 -0.117 0.000 2.057 63 K HA -0.089 4.231 4.320 -0.000 0.000 0.206 63 K C 1.927 178.468 176.600 -0.098 0.000 1.050 63 K CA 0.807 57.038 56.287 -0.093 0.000 0.935 63 K CB -0.387 32.065 32.500 -0.080 0.000 0.715 63 K HN -0.039 nan 8.250 nan 0.000 0.439 64 V N 1.005 120.847 119.914 -0.120 0.000 2.295 64 V HA -0.264 3.856 4.120 -0.000 0.000 0.246 64 V C 2.314 178.317 176.094 -0.151 0.000 1.049 64 V CA 2.021 64.233 62.300 -0.147 0.000 1.024 64 V CB -0.939 30.776 31.823 -0.180 0.000 0.648 64 V HN 0.465 nan 8.190 nan 0.000 0.447 65 A N -0.141 122.604 122.820 -0.125 0.000 1.851 65 A HA -0.203 4.117 4.320 -0.000 0.000 0.216 65 A C 2.407 179.962 177.584 -0.050 0.000 1.195 65 A CA 2.323 54.316 52.037 -0.073 0.000 0.622 65 A CB -0.977 17.994 19.000 -0.049 0.000 0.831 65 A HN 0.302 nan 8.150 nan 0.000 0.444 66 V N 0.069 119.944 119.914 -0.064 0.000 2.278 66 V HA -0.324 3.796 4.120 -0.000 0.000 0.251 66 V C 2.610 178.665 176.094 -0.066 0.000 1.062 66 V CA 2.279 64.541 62.300 -0.062 0.000 1.038 66 V CB -0.781 31.005 31.823 -0.061 0.000 0.646 66 V HN 0.565 nan 8.190 nan 0.000 0.447 67 L N -0.630 120.545 121.223 -0.079 0.000 2.056 67 L HA -0.188 4.152 4.340 -0.000 0.000 0.207 67 L C 2.568 179.369 176.870 -0.116 0.000 1.078 67 L CA 1.891 56.683 54.840 -0.081 0.000 0.749 67 L CB -0.546 41.463 42.059 -0.083 0.000 0.901 67 L HN 0.307 nan 8.230 nan 0.000 0.433 68 K N 0.384 120.672 120.400 -0.187 0.000 2.057 68 K HA -0.182 4.138 4.320 -0.000 0.000 0.207 68 K C 2.119 178.640 176.600 -0.132 0.000 1.049 68 K CA 1.350 57.421 56.287 -0.360 0.000 0.931 68 K CB -0.106 32.120 32.500 -0.457 0.000 0.714 68 K HN 0.255 nan 8.250 nan 0.000 0.440 69 A N 1.290 124.108 122.820 -0.003 0.000 1.972 69 A HA -0.139 4.181 4.320 -0.000 0.000 0.219 69 A C 2.025 179.584 177.584 -0.041 0.000 1.169 69 A CA 1.261 53.260 52.037 -0.064 0.000 0.635 69 A CB -0.369 18.513 19.000 -0.197 0.000 0.810 69 A HN 0.296 nan 8.150 nan 0.000 0.446 70 R N -0.949 119.535 120.500 -0.027 0.000 2.093 70 R HA 0.063 4.403 4.340 -0.000 0.000 0.224 70 R C 2.465 178.798 176.300 0.054 0.000 1.101 70 R CA 1.048 57.147 56.100 -0.001 0.000 0.979 70 R CB -0.309 29.985 30.300 -0.011 0.000 0.877 70 R HN 0.509 nan 8.270 nan 0.000 0.441 71 A N 1.154 124.024 122.820 0.084 0.000 1.855 71 A HA 0.015 4.335 4.320 -0.000 0.000 0.213 71 A C 0.528 178.330 177.584 0.364 0.000 1.195 71 A CA 0.556 52.707 52.037 0.189 0.000 0.610 71 A CB -0.228 18.889 19.000 0.195 0.000 0.837 71 A HN 0.032 nan 8.150 nan 0.000 0.444 72 F N 1.410 121.405 119.950 0.075 0.000 2.459 72 F HA 0.266 4.793 4.527 -0.000 0.000 0.346 72 F C 0.907 176.759 175.800 0.087 0.000 1.128 72 F CA -1.547 56.513 58.000 0.098 0.000 1.268 72 F CB 0.048 39.148 39.000 0.167 0.000 1.161 72 F HN 0.426 nan 8.300 nan 0.000 0.583 73 N N 0.795 119.616 118.700 0.203 0.000 2.379 73 N HA 0.083 4.823 4.740 -0.000 0.000 0.260 73 N C 0.549 176.164 175.510 0.176 0.000 1.254 73 N CA -0.393 52.735 53.050 0.129 0.000 0.958 73 N CB 0.201 38.726 38.487 0.064 0.000 1.208 73 N HN 0.585 nan 8.380 nan 0.000 0.532 74 E N -0.729 119.545 120.200 0.123 0.000 2.085 74 E HA -0.166 4.184 4.350 -0.000 0.000 0.194 74 E C 1.542 178.250 176.600 0.180 0.000 0.994 74 E CA 1.363 57.846 56.400 0.140 0.000 0.801 74 E CB -0.219 29.530 29.700 0.081 0.000 0.743 74 E HN 0.383 nan 8.360 nan 0.000 0.453 75 V N 2.026 122.033 119.914 0.155 0.000 2.343 75 V HA -0.237 3.883 4.120 -0.000 0.000 0.247 75 V C 1.767 177.980 176.094 0.198 0.000 1.051 75 V CA 1.952 64.375 62.300 0.204 0.000 1.036 75 V CB -0.376 31.552 31.823 0.176 0.000 0.654 75 V HN 0.204 nan 8.190 nan 0.000 0.451 76 D N -0.737 119.735 120.400 0.119 0.000 2.144 76 D HA -0.155 4.485 4.640 -0.000 0.000 0.200 76 D C 1.895 178.329 176.300 0.225 0.000 0.978 76 D CA 1.112 55.127 54.000 0.024 0.000 0.833 76 D CB -0.257 40.335 40.800 -0.346 0.000 0.961 76 D HN 0.466 nan 8.370 nan 0.000 0.470 77 F N 1.976 122.075 119.950 0.247 0.000 2.216 77 F HA -0.136 4.391 4.527 -0.000 0.000 0.300 77 F C 2.234 178.075 175.800 0.069 0.000 1.085 77 F CA 1.319 59.467 58.000 0.246 0.000 1.326 77 F CB 0.188 39.269 39.000 0.135 0.000 1.027 77 F HN -0.192 nan 8.300 nan 0.000 0.497 78 R N -1.321 119.185 120.500 0.010 0.000 2.093 78 R HA -0.034 4.306 4.340 -0.000 0.000 0.224 78 R C 1.167 177.195 176.300 -0.454 0.000 1.101 78 R CA 1.617 57.537 56.100 -0.299 0.000 0.979 78 R CB -0.426 29.549 30.300 -0.541 0.000 0.877 78 R HN 0.453 nan 8.270 nan 0.000 0.441 79 H N -1.257 117.880 119.070 0.112 0.000 2.986 79 H HA 0.299 4.855 4.556 -0.000 0.000 0.267 79 H C -0.162 175.093 175.328 -0.122 0.000 1.072 79 H CA -0.170 55.890 56.048 0.020 0.000 1.202 79 H CB 0.809 30.605 29.762 0.057 0.000 1.535 79 H HN -0.164 nan 8.280 nan 0.000 0.522 80 K N 1.352 121.766 120.400 0.023 0.000 2.221 80 K HA 0.301 4.621 4.320 -0.000 0.000 0.243 80 K C 0.082 176.744 176.600 0.103 0.000 0.968 80 K CA -0.594 55.707 56.287 0.023 0.000 0.846 80 K CB 1.831 34.303 32.500 -0.045 0.000 1.141 80 K HN 0.136 nan 8.250 nan 0.000 0.434 81 T N -1.855 112.766 114.554 0.112 0.000 2.816 81 T HA 0.231 4.581 4.350 -0.000 0.000 0.282 81 T C 1.292 176.088 174.700 0.161 0.000 0.993 81 T CA -0.316 61.847 62.100 0.105 0.000 0.994 81 T CB 1.305 70.291 68.868 0.196 0.000 1.025 81 T HN 0.567 nan 8.240 nan 0.000 0.529 82 A N -0.012 122.725 122.820 -0.138 0.000 2.131 82 A HA 0.079 4.399 4.320 -0.000 0.000 0.220 82 A C 1.611 179.114 177.584 -0.135 0.000 1.158 82 A CA 0.978 52.825 52.037 -0.317 0.000 0.665 82 A CB -1.147 17.480 19.000 -0.623 0.000 0.795 82 A HN 0.832 nan 8.150 nan 0.000 0.460 83 F N -1.386 118.663 119.950 0.165 0.000 2.727 83 F HA 0.340 4.867 4.527 -0.000 0.000 0.302 83 F C 1.841 177.728 175.800 0.145 0.000 1.097 83 F CA 0.464 58.547 58.000 0.138 0.000 1.330 83 F CB 0.405 39.459 39.000 0.091 0.000 1.084 83 F HN 0.372 nan 8.300 nan 0.000 0.578 84 G N 0.568 109.555 108.800 0.311 0.000 2.176 84 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.253 84 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.253 84 G C 0.056 175.014 174.900 0.097 0.000 0.979 84 G CA -0.224 44.959 45.100 0.137 0.000 0.641 84 G HN 0.398 nan 8.290 nan 0.000 0.530 85 E N 0.357 120.653 120.200 0.159 0.000 2.374 85 E HA 0.428 4.778 4.350 -0.000 0.000 0.260 85 E C -0.286 176.333 176.600 0.032 0.000 1.101 85 E CA -0.257 56.206 56.400 0.106 0.000 0.907 85 E CB 0.716 30.518 29.700 0.170 0.000 1.014 85 E HN 0.256 nan 8.360 nan 0.000 0.427 86 D N 0.483 120.876 120.400 -0.012 0.000 2.365 86 D HA 0.182 4.822 4.640 -0.000 0.000 0.237 86 D C 0.627 176.836 176.300 -0.152 0.000 1.190 86 D CA 0.037 53.996 54.000 -0.069 0.000 0.867 86 D CB 0.757 41.526 40.800 -0.052 0.000 1.050 86 D HN 0.494 nan 8.370 nan 0.000 0.491 87 A N 4.828 127.485 122.820 -0.272 0.000 1.958 87 A HA -0.290 4.030 4.320 -0.000 0.000 0.221 87 A C 2.031 179.319 177.584 -0.493 0.000 1.178 87 A CA 1.793 53.549 52.037 -0.467 0.000 0.642 87 A CB -0.498 18.017 19.000 -0.810 0.000 0.816 87 A HN 0.668 nan 8.150 nan 0.000 0.453 88 K N -0.356 119.757 120.400 -0.478 0.000 2.057 88 K HA -0.120 4.200 4.320 -0.000 0.000 0.207 88 K C 2.240 178.818 176.600 -0.037 0.000 1.049 88 K CA 1.616 57.849 56.287 -0.090 0.000 0.931 88 K CB -0.198 32.353 32.500 0.086 0.000 0.714 88 K HN 0.467 nan 8.250 nan 0.000 0.440 89 S N 0.512 116.172 115.700 -0.065 0.000 2.359 89 S HA -0.138 4.332 4.470 -0.000 0.000 0.224 89 S C 1.992 176.562 174.600 -0.049 0.000 1.035 89 S CA 1.485 59.661 58.200 -0.040 0.000 1.018 89 S CB -0.336 62.845 63.200 -0.032 0.000 0.876 89 S HN 0.135 nan 8.310 nan 0.000 0.448 90 V N 2.041 121.901 119.914 -0.091 0.000 2.332 90 V HA -0.168 3.952 4.120 -0.000 0.000 0.248 90 V C 2.268 178.311 176.094 -0.085 0.000 1.055 90 V CA 1.723 63.943 62.300 -0.134 0.000 1.038 90 V CB -0.758 30.843 31.823 -0.370 0.000 0.651 90 V HN 0.360 nan 8.190 nan 0.000 0.450 91 L N 0.417 121.613 121.223 -0.046 0.000 1.994 91 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 91 L C 2.129 178.958 176.870 -0.068 0.000 1.071 91 L CA 2.182 57.011 54.840 -0.018 0.000 0.745 91 L CB -0.938 41.184 42.059 0.105 0.000 0.892 91 L HN 0.272 nan 8.230 nan 0.000 0.431 92 D N -0.179 120.204 120.400 -0.028 0.000 2.104 92 D HA -0.142 4.498 4.640 -0.000 0.000 0.194 92 D C 2.125 178.396 176.300 -0.049 0.000 0.994 92 D CA 1.520 55.499 54.000 -0.034 0.000 0.830 92 D CB -0.712 40.082 40.800 -0.010 0.000 0.959 92 D HN 0.532 nan 8.370 nan 0.000 0.452 93 G N -0.069 108.708 108.800 -0.039 0.000 2.418 93 G HA2 -0.248 3.711 3.960 -0.000 0.000 0.217 93 G HA3 -0.248 3.711 3.960 -0.000 0.000 0.217 93 G C 1.692 176.568 174.900 -0.040 0.000 1.158 93 G CA 1.543 46.627 45.100 -0.027 0.000 0.771 93 G HN 0.254 nan 8.290 nan 0.000 0.545 94 T N 0.660 115.172 114.554 -0.070 0.000 2.821 94 T HA -0.057 4.293 4.350 -0.000 0.000 0.267 94 T C 2.517 177.112 174.700 -0.174 0.000 1.046 94 T CA 1.001 63.035 62.100 -0.110 0.000 1.139 94 T CB -0.168 68.578 68.868 -0.202 0.000 0.871 94 T HN 0.057 nan 8.240 nan 0.000 0.454 95 V N 1.731 121.528 119.914 -0.195 0.000 2.343 95 V HA -0.164 3.956 4.120 -0.000 0.000 0.247 95 V C 2.897 178.925 176.094 -0.109 0.000 1.051 95 V CA 1.684 63.876 62.300 -0.180 0.000 1.036 95 V CB -1.177 30.552 31.823 -0.157 0.000 0.654 95 V HN 0.527 nan 8.190 nan 0.000 0.451 96 A N -0.366 122.408 122.820 -0.075 0.000 1.883 96 A HA -0.284 4.036 4.320 -0.000 0.000 0.217 96 A C 2.285 179.846 177.584 -0.037 0.000 1.186 96 A CA 2.210 54.219 52.037 -0.047 0.000 0.624 96 A CB -0.504 18.477 19.000 -0.031 0.000 0.822 96 A HN 0.524 nan 8.150 nan 0.000 0.444 97 K N -1.637 118.743 120.400 -0.034 0.000 2.097 97 K HA -0.157 4.163 4.320 -0.000 0.000 0.206 97 K C 2.022 178.610 176.600 -0.021 0.000 1.049 97 K CA 1.707 57.985 56.287 -0.015 0.000 0.933 97 K CB -0.218 32.283 32.500 0.002 0.000 0.717 97 K HN 0.498 nan 8.250 nan 0.000 0.442 98 M N 1.330 120.899 119.600 -0.052 0.000 2.175 98 M HA -0.090 4.390 4.480 -0.000 0.000 0.264 98 M C 1.104 177.380 176.300 -0.040 0.000 1.063 98 M CA 1.633 56.901 55.300 -0.055 0.000 1.119 98 M CB -0.093 32.439 32.600 -0.114 0.000 1.377 98 M HN 0.014 nan 8.290 nan 0.000 0.415 99 N N 0.308 118.981 118.700 -0.044 0.000 2.331 99 N HA 0.045 4.785 4.740 -0.000 0.000 0.180 99 N C 1.426 176.926 175.510 -0.016 0.000 1.019 99 N CA 1.368 54.398 53.050 -0.032 0.000 0.881 99 N CB -0.351 38.115 38.487 -0.036 0.000 0.972 99 N HN 0.520 nan 8.380 nan 0.000 0.435 100 A N 0.364 123.177 122.820 -0.011 0.000 2.178 100 A HA 0.401 4.721 4.320 -0.000 0.000 0.211 100 A C 1.033 178.623 177.584 0.009 0.000 1.157 100 A CA 0.041 52.078 52.037 -0.000 0.000 0.780 100 A CB -0.231 18.769 19.000 0.001 0.000 0.828 100 A HN 0.213 nan 8.150 nan 0.000 0.476 101 A N 0.846 123.672 122.820 0.011 0.000 2.566 101 A HA 0.310 4.630 4.320 -0.000 0.000 0.245 101 A C 1.181 178.782 177.584 0.028 0.000 1.056 101 A CA -0.046 52.007 52.037 0.026 0.000 0.757 101 A CB 0.312 19.328 19.000 0.027 0.000 0.979 101 A HN 0.315 nan 8.150 nan 0.000 0.508 102 K N 1.734 122.159 120.400 0.042 0.000 2.025 102 K HA -0.044 4.276 4.320 -0.000 0.000 0.207 102 K C 0.187 176.818 176.600 0.052 0.000 1.049 102 K CA 1.790 58.104 56.287 0.045 0.000 0.933 102 K CB -0.452 32.081 32.500 0.055 0.000 0.714 102 K HN 0.972 nan 8.250 nan 0.000 0.438 103 D N -1.432 119.012 120.400 0.074 0.000 2.636 103 D HA 0.130 4.770 4.640 -0.000 0.000 0.275 103 D C 0.449 176.753 176.300 0.006 0.000 1.130 103 D CA -0.873 53.165 54.000 0.064 0.000 1.031 103 D CB 0.789 41.693 40.800 0.173 0.000 1.451 103 D HN -0.094 nan 8.370 nan 0.000 0.505 104 K N -0.578 119.740 120.400 -0.136 0.000 2.360 104 K HA -0.080 4.240 4.320 -0.000 0.000 0.201 104 K C 0.790 177.231 176.600 -0.265 0.000 1.046 104 K CA 0.682 56.812 56.287 -0.261 0.000 0.945 104 K CB -0.272 31.959 32.500 -0.450 0.000 0.750 104 K HN 0.552 nan 8.250 nan 0.000 0.464 105 W N 2.253 123.575 121.300 0.037 0.000 2.443 105 W HA 0.016 4.676 4.660 0.000 0.000 0.296 105 W C 1.997 178.550 176.519 0.057 0.000 1.202 105 W CA 0.643 58.015 57.345 0.046 0.000 1.312 105 W CB 0.053 29.528 29.460 0.025 0.000 1.120 105 W HN 0.128 nan 8.180 nan 0.000 0.536 106 E N 0.371 120.718 120.200 0.245 0.000 2.112 106 E HA -0.090 4.260 4.350 -0.000 0.000 0.190 106 E C 2.350 179.029 176.600 0.132 0.000 0.979 106 E CA 1.000 57.498 56.400 0.163 0.000 0.814 106 E CB -0.472 29.299 29.700 0.118 0.000 0.762 106 E HN 0.204 nan 8.360 nan 0.000 0.460 107 A N 2.391 125.268 122.820 0.095 0.000 1.908 107 A HA -0.286 4.034 4.320 -0.000 0.000 0.218 107 A C 2.155 179.810 177.584 0.119 0.000 1.181 107 A CA 1.960 54.041 52.037 0.073 0.000 0.627 107 A CB -0.675 18.339 19.000 0.024 0.000 0.818 107 A HN 0.428 nan 8.150 nan 0.000 0.445 108 E N -0.177 120.095 120.200 0.120 0.000 2.204 108 E HA -0.187 4.163 4.350 -0.000 0.000 0.194 108 E C 1.828 178.582 176.600 0.256 0.000 0.989 108 E CA 1.259 57.753 56.400 0.155 0.000 0.824 108 E CB -0.240 29.535 29.700 0.125 0.000 0.756 108 E HN 0.594 nan 8.360 nan 0.000 0.477 109 K N 0.578 121.140 120.400 0.269 0.000 2.057 109 K HA -0.028 4.292 4.320 -0.000 0.000 0.206 109 K C 2.219 178.971 176.600 0.252 0.000 1.050 109 K CA 1.316 57.777 56.287 0.290 0.000 0.935 109 K CB -0.085 32.526 32.500 0.186 0.000 0.715 109 K HN 0.211 nan 8.250 nan 0.000 0.439 110 I N 0.397 121.087 120.570 0.200 0.000 2.142 110 I HA -0.303 3.867 4.170 -0.000 0.000 0.240 110 I C 2.649 178.914 176.117 0.247 0.000 1.078 110 I CA 1.185 62.593 61.300 0.180 0.000 1.343 110 I CB -0.441 37.615 38.000 0.094 0.000 1.046 110 I HN 0.286 nan 8.210 nan 0.000 0.405 111 H N 1.681 120.823 119.070 0.121 0.000 2.267 111 H HA -0.158 4.398 4.556 -0.000 0.000 0.297 111 H C 2.278 177.741 175.328 0.225 0.000 1.080 111 H CA 2.069 58.195 56.048 0.130 0.000 1.278 111 H CB -0.366 29.433 29.762 0.062 0.000 1.365 111 H HN 0.236 nan 8.280 nan 0.000 0.489 112 I N -0.113 120.668 120.570 0.353 0.000 2.208 112 I HA -0.225 3.945 4.170 -0.000 0.000 0.245 112 I C 2.849 179.140 176.117 0.291 0.000 1.097 112 I CA 1.329 62.770 61.300 0.235 0.000 1.363 112 I CB -0.708 37.358 38.000 0.110 0.000 1.051 112 I HN 0.312 nan 8.210 nan 0.000 0.413 113 G N 0.509 109.500 108.800 0.318 0.000 2.432 113 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.219 113 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.219 113 G C 1.591 176.687 174.900 0.328 0.000 1.135 113 G CA 0.409 45.676 45.100 0.278 0.000 0.767 113 G HN 0.336 nan 8.290 nan 0.000 0.550 114 F N 1.659 121.768 119.950 0.266 0.000 2.134 114 F HA 0.003 4.530 4.527 -0.000 0.000 0.299 114 F C 2.818 178.889 175.800 0.452 0.000 1.097 114 F CA 1.470 59.683 58.000 0.355 0.000 1.264 114 F CB -0.151 38.981 39.000 0.221 0.000 1.001 114 F HN 0.004 nan 8.300 nan 0.000 0.479 115 R N -0.020 120.731 120.500 0.417 0.000 2.070 115 R HA -0.183 4.157 4.340 -0.000 0.000 0.233 115 R C 2.246 178.639 176.300 0.155 0.000 1.137 115 R CA 1.961 58.290 56.100 0.381 0.000 0.945 115 R CB -0.733 29.801 30.300 0.391 0.000 0.845 115 R HN 0.429 nan 8.270 nan 0.000 0.430 116 Q N -0.189 119.683 119.800 0.120 0.000 2.181 116 Q HA -0.119 4.221 4.340 -0.000 0.000 0.205 116 Q C 1.997 177.974 176.000 -0.038 0.000 0.980 116 Q CA 1.567 57.392 55.803 0.037 0.000 0.862 116 Q CB -0.014 28.751 28.738 0.044 0.000 0.905 116 Q HN 0.379 nan 8.270 nan 0.000 0.429 117 A N -0.504 122.261 122.820 -0.091 0.000 1.911 117 A HA -0.035 4.285 4.320 -0.000 0.000 0.212 117 A C 0.935 178.182 177.584 -0.561 0.000 1.189 117 A CA 0.687 52.512 52.037 -0.353 0.000 0.639 117 A CB -0.051 18.642 19.000 -0.510 0.000 0.839 117 A HN 0.394 nan 8.150 nan 0.000 0.449 118 Y N -0.450 119.756 120.300 -0.156 0.000 2.557 118 Y HA 0.301 4.851 4.550 -0.000 0.000 0.247 118 Y C 0.647 176.261 175.900 -0.477 0.000 1.164 118 Y CA -0.690 57.267 58.100 -0.238 0.000 1.218 118 Y CB 0.219 38.518 38.460 -0.268 0.000 1.210 118 Y HN 0.065 nan 8.280 nan 0.000 0.529 119 K N 2.838 122.935 120.400 -0.505 0.000 2.524 119 K HA 0.005 4.325 4.320 -0.000 0.000 0.279 119 K C -2.566 173.614 176.600 -0.700 0.000 0.993 119 K CA -1.373 54.267 56.287 -1.078 0.000 1.030 119 K CB 0.363 32.559 32.500 -0.506 0.000 0.891 119 K HN -0.048 nan 8.250 nan 0.000 0.488 120 P HA -0.067 nan 4.420 nan 0.000 0.267 120 P C -2.282 174.842 177.300 -0.293 0.000 1.201 120 P CA -0.763 62.105 63.100 -0.386 0.000 0.775 120 P CB 0.205 31.734 31.700 -0.287 0.000 0.854 121 P HA 0.073 nan 4.420 nan 0.000 0.249 121 P C 0.550 177.675 177.300 -0.292 0.000 1.593 121 P CA 0.290 63.243 63.100 -0.245 0.000 0.896 121 P CB -0.089 31.492 31.700 -0.199 0.000 1.581 122 I N -0.453 119.943 120.570 -0.291 0.000 2.260 122 I HA 0.083 4.253 4.170 -0.000 0.000 0.237 122 I C 1.560 177.574 176.117 -0.171 0.000 1.075 122 I CA 0.808 61.931 61.300 -0.293 0.000 1.376 122 I CB -0.662 37.191 38.000 -0.246 0.000 1.107 122 I HN 0.137 nan 8.210 nan 0.000 0.420 123 M N 1.714 121.255 119.600 -0.099 0.000 2.318 123 M HA 0.348 4.828 4.480 -0.000 0.000 0.347 123 M C -2.405 173.861 176.300 -0.056 0.000 1.175 123 M CA -1.501 53.792 55.300 -0.011 0.000 1.075 123 M CB 1.750 34.426 32.600 0.126 0.000 1.614 123 M HN -0.238 nan 8.290 nan 0.000 0.456 124 P HA -0.075 nan 4.420 nan 0.000 0.266 124 P C 0.667 178.037 177.300 0.116 0.000 1.195 124 P CA -0.154 62.927 63.100 -0.032 0.000 0.768 124 P CB 0.522 32.259 31.700 0.061 0.000 0.838 125 V N 2.617 122.568 119.914 0.061 0.000 2.469 125 V HA -0.279 3.841 4.120 -0.000 0.000 0.251 125 V C 1.623 177.827 176.094 0.183 0.000 1.064 125 V CA 2.030 64.414 62.300 0.140 0.000 1.066 125 V CB -1.053 30.820 31.823 0.084 0.000 0.667 125 V HN 0.377 nan 8.190 nan 0.000 0.461 126 N N 0.090 118.854 118.700 0.108 0.000 2.036 126 N HA -0.193 4.547 4.740 -0.000 0.000 0.195 126 N C 1.735 177.251 175.510 0.011 0.000 1.037 126 N CA 2.594 55.649 53.050 0.009 0.000 0.855 126 N CB -0.697 37.718 38.487 -0.119 0.000 1.033 126 N HN 0.724 nan 8.380 nan 0.000 0.423 127 Y N -0.218 120.149 120.300 0.111 0.000 2.200 127 Y HA -0.101 4.449 4.550 -0.000 0.000 0.290 127 Y C 2.265 178.282 175.900 0.195 0.000 1.137 127 Y CA 0.761 58.937 58.100 0.125 0.000 1.163 127 Y CB -0.673 37.859 38.460 0.120 0.000 0.988 127 Y HN -0.008 nan 8.280 nan 0.000 0.518 128 F N 0.336 120.447 119.950 0.268 0.000 2.126 128 F HA -0.228 4.299 4.527 -0.000 0.000 0.299 128 F C 1.833 177.776 175.800 0.238 0.000 1.096 128 F CA 1.549 59.710 58.000 0.267 0.000 1.255 128 F CB -0.410 38.673 39.000 0.139 0.000 0.997 128 F HN -0.069 nan 8.300 nan 0.000 0.479 129 L N -0.479 120.869 121.223 0.207 0.000 2.313 129 L HA -0.119 4.221 4.340 -0.000 0.000 0.214 129 L C 1.948 178.814 176.870 -0.007 0.000 1.119 129 L CA 1.030 55.914 54.840 0.072 0.000 0.809 129 L CB -0.712 41.419 42.059 0.120 0.000 0.933 129 L HN 0.127 nan 8.230 nan 0.000 0.449 130 D N 0.460 120.864 120.400 0.006 0.000 2.149 130 D HA -0.110 4.530 4.640 -0.000 0.000 0.201 130 D C 2.091 178.339 176.300 -0.087 0.000 0.972 130 D CA 1.362 55.341 54.000 -0.035 0.000 0.835 130 D CB 0.136 40.917 40.800 -0.031 0.000 0.966 130 D HN 0.188 nan 8.370 nan 0.000 0.476 131 G N 0.495 109.235 108.800 -0.100 0.000 2.418 131 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.217 131 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.217 131 G C 1.604 176.284 174.900 -0.367 0.000 1.158 131 G CA 0.412 45.337 45.100 -0.293 0.000 0.771 131 G HN 0.195 nan 8.290 nan 0.000 0.545 132 E N 0.244 120.276 120.200 -0.280 0.000 2.118 132 E HA -0.128 4.222 4.350 -0.000 0.000 0.195 132 E C 2.411 178.943 176.600 -0.114 0.000 0.992 132 E CA 0.641 56.926 56.400 -0.192 0.000 0.804 132 E CB -0.201 29.437 29.700 -0.104 0.000 0.741 132 E HN 0.487 nan 8.360 nan 0.000 0.458 133 R N 0.734 121.173 120.500 -0.101 0.000 2.070 133 R HA -0.170 4.170 4.340 -0.000 0.000 0.232 133 R C 2.378 178.622 176.300 -0.093 0.000 1.138 133 R CA 1.855 57.914 56.100 -0.069 0.000 0.936 133 R CB -0.050 30.215 30.300 -0.057 0.000 0.839 133 R HN 0.154 nan 8.270 nan 0.000 0.429 134 Q N 0.222 119.940 119.800 -0.135 0.000 2.020 134 Q HA -0.142 4.198 4.340 -0.000 0.000 0.202 134 Q C 2.346 178.237 176.000 -0.181 0.000 0.982 134 Q CA 1.822 57.537 55.803 -0.145 0.000 0.838 134 Q CB -0.148 28.494 28.738 -0.160 0.000 0.899 134 Q HN 0.368 nan 8.270 nan 0.000 0.423 135 L N -0.074 120.964 121.223 -0.309 0.000 1.989 135 L HA -0.144 4.196 4.340 -0.000 0.000 0.211 135 L C 2.474 179.230 176.870 -0.189 0.000 1.071 135 L CA 1.279 55.882 54.840 -0.395 0.000 0.749 135 L CB -1.040 40.509 42.059 -0.850 0.000 0.890 135 L HN 0.384 nan 8.230 nan 0.000 0.431 136 G N -0.982 107.770 108.800 -0.080 0.000 2.462 136 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.220 136 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.220 136 G C 1.572 176.506 174.900 0.056 0.000 1.121 136 G CA 1.301 46.505 45.100 0.174 0.000 0.758 136 G HN 0.290 nan 8.290 nan 0.000 0.559 137 T N 0.313 114.862 114.554 -0.008 0.000 2.701 137 T HA -0.079 4.271 4.350 -0.000 0.000 0.263 137 T C 2.469 177.159 174.700 -0.017 0.000 1.040 137 T CA 1.416 63.505 62.100 -0.017 0.000 1.147 137 T CB -0.110 68.737 68.868 -0.035 0.000 0.865 137 T HN 0.238 nan 8.240 nan 0.000 0.426 138 R N 0.920 121.402 120.500 -0.030 0.000 2.083 138 R HA -0.012 4.328 4.340 -0.000 0.000 0.237 138 R C 2.211 178.504 176.300 -0.011 0.000 1.137 138 R CA 1.115 57.199 56.100 -0.027 0.000 0.951 138 R CB -1.132 29.143 30.300 -0.042 0.000 0.851 138 R HN 0.286 nan 8.270 nan 0.000 0.434 139 L N 0.109 121.341 121.223 0.014 0.000 2.043 139 L HA -0.161 4.179 4.340 -0.000 0.000 0.212 139 L C 2.037 178.903 176.870 -0.006 0.000 1.075 139 L CA 1.978 56.833 54.840 0.024 0.000 0.752 139 L CB -0.441 41.679 42.059 0.102 0.000 0.891 139 L HN 0.329 nan 8.230 nan 0.000 0.432 140 M N -1.179 118.421 119.600 0.000 0.000 2.099 140 M HA -0.204 4.276 4.480 -0.000 0.000 0.262 140 M C 2.117 178.406 176.300 -0.018 0.000 1.067 140 M CA 1.810 57.102 55.300 -0.013 0.000 1.124 140 M CB -0.440 32.152 32.600 -0.013 0.000 1.353 140 M HN 0.297 nan 8.290 nan 0.000 0.410 141 E N 0.614 120.804 120.200 -0.017 0.000 2.049 141 E HA -0.220 4.130 4.350 -0.000 0.000 0.198 141 E C 2.018 178.606 176.600 -0.019 0.000 1.007 141 E CA 1.359 57.750 56.400 -0.016 0.000 0.809 141 E CB -0.330 29.361 29.700 -0.015 0.000 0.749 141 E HN 0.450 nan 8.360 nan 0.000 0.450 142 L N 0.446 121.652 121.223 -0.029 0.000 2.012 142 L HA -0.222 4.118 4.340 -0.000 0.000 0.210 142 L C 2.680 179.507 176.870 -0.072 0.000 1.073 142 L CA 1.349 56.161 54.840 -0.047 0.000 0.748 142 L CB -0.298 41.727 42.059 -0.056 0.000 0.891 142 L HN 0.072 nan 8.230 nan 0.000 0.431 143 R N -0.272 120.183 120.500 -0.074 0.000 2.092 143 R HA -0.064 4.276 4.340 -0.000 0.000 0.231 143 R C 1.422 177.744 176.300 0.037 0.000 1.119 143 R CA 1.011 57.064 56.100 -0.079 0.000 0.970 143 R CB -0.180 30.082 30.300 -0.064 0.000 0.864 143 R HN 0.415 nan 8.270 nan 0.000 0.440 144 N N 0.695 119.421 118.700 0.044 0.000 2.383 144 N HA -0.021 4.719 4.740 -0.000 0.000 0.192 144 N C -0.370 175.184 175.510 0.074 0.000 1.141 144 N CA 0.135 53.232 53.050 0.078 0.000 0.851 144 N CB 0.297 38.769 38.487 -0.025 0.000 0.976 144 N HN 0.039 nan 8.380 nan 0.000 0.465 145 L N 2.148 123.399 121.223 0.046 0.000 2.278 145 L HA 0.221 4.561 4.340 -0.000 0.000 0.287 145 L C 0.008 176.911 176.870 0.054 0.000 1.072 145 L CA 0.107 54.971 54.840 0.041 0.000 0.819 145 L CB 0.022 42.091 42.059 0.016 0.000 1.176 145 L HN 0.128 nan 8.230 nan 0.000 0.435 146 N N 3.613 122.364 118.700 0.086 0.000 2.738 146 N HA -0.339 4.401 4.740 -0.000 0.000 0.249 146 N C 0.748 176.309 175.510 0.085 0.000 1.047 146 N CA 1.148 54.257 53.050 0.098 0.000 0.707 146 N CB -1.623 36.900 38.487 0.061 0.000 0.937 146 N HN 0.773 nan 8.380 nan 0.000 0.545 147 Y N -0.029 120.232 120.300 -0.066 0.000 2.241 147 Y HA -0.257 4.293 4.550 -0.000 0.000 0.286 147 Y C 1.428 177.080 175.900 -0.414 0.000 1.166 147 Y CA 1.969 59.897 58.100 -0.286 0.000 1.203 147 Y CB -0.068 38.120 38.460 -0.452 0.000 0.977 147 Y HN 0.391 nan 8.280 nan 0.000 0.529 148 Y N -1.457 118.913 120.300 0.117 0.000 2.467 148 Y HA 0.109 4.659 4.550 -0.000 0.000 0.250 148 Y C 1.609 177.520 175.900 0.018 0.000 1.155 148 Y CA -0.268 57.863 58.100 0.052 0.000 1.249 148 Y CB -0.063 38.459 38.460 0.103 0.000 1.146 148 Y HN 0.029 nan 8.280 nan 0.000 0.524 149 D N 0.189 120.662 120.400 0.121 0.000 2.084 149 D HA -0.097 4.543 4.640 -0.000 0.000 0.194 149 D C 0.604 176.934 176.300 0.050 0.000 0.990 149 D CA 1.311 55.361 54.000 0.083 0.000 0.826 149 D CB -0.488 40.351 40.800 0.065 0.000 0.971 149 D HN 0.054 nan 8.370 nan 0.000 0.453 150 T N 4.093 118.658 114.554 0.018 0.000 2.784 150 T HA 0.160 4.510 4.350 -0.000 0.000 0.291 150 T C -2.111 172.598 174.700 0.016 0.000 0.942 150 T CA -1.068 61.043 62.100 0.018 0.000 1.161 150 T CB 1.100 69.980 68.868 0.020 0.000 0.885 150 T HN 0.079 nan 8.240 nan 0.000 0.534 151 P HA 0.118 nan 4.420 nan 0.000 0.270 151 P C 1.036 178.347 177.300 0.017 0.000 1.223 151 P CA -0.373 62.743 63.100 0.026 0.000 0.785 151 P CB 0.918 32.633 31.700 0.024 0.000 0.923 152 L N 0.587 121.821 121.223 0.019 0.000 2.081 152 L HA -0.240 4.100 4.340 -0.000 0.000 0.212 152 L C 2.465 179.341 176.870 0.010 0.000 1.080 152 L CA 1.827 56.675 54.840 0.013 0.000 0.754 152 L CB -0.689 41.380 42.059 0.017 0.000 0.893 152 L HN 0.385 nan 8.230 nan 0.000 0.433 153 E N -0.196 120.009 120.200 0.008 0.000 2.077 153 E HA -0.259 4.090 4.350 -0.000 0.000 0.193 153 E C 2.025 178.626 176.600 0.001 0.000 0.989 153 E CA 1.260 57.661 56.400 0.002 0.000 0.800 153 E CB -0.030 29.670 29.700 -0.001 0.000 0.746 153 E HN 0.319 nan 8.360 nan 0.000 0.452 154 E N 0.098 120.302 120.200 0.006 0.000 2.107 154 E HA -0.117 4.233 4.350 -0.000 0.000 0.191 154 E C 1.792 178.402 176.600 0.015 0.000 0.982 154 E CA 0.493 56.897 56.400 0.006 0.000 0.809 154 E CB -0.225 29.483 29.700 0.013 0.000 0.756 154 E HN 0.212 nan 8.360 nan 0.000 0.459 155 L N 0.761 122.002 121.223 0.030 0.000 2.056 155 L HA -0.031 4.309 4.340 -0.000 0.000 0.207 155 L C 2.100 179.004 176.870 0.055 0.000 1.078 155 L CA 1.708 56.585 54.840 0.063 0.000 0.749 155 L CB -0.420 41.660 42.059 0.035 0.000 0.901 155 L HN 0.021 nan 8.230 nan 0.000 0.433 156 R N -0.357 120.159 120.500 0.026 0.000 2.091 156 R HA -0.177 4.163 4.340 -0.000 0.000 0.238 156 R C 2.274 178.572 176.300 -0.004 0.000 1.136 156 R CA 1.860 57.971 56.100 0.018 0.000 0.959 156 R CB -0.376 29.928 30.300 0.007 0.000 0.856 156 R HN 0.384 nan 8.270 nan 0.000 0.437 157 K N 0.590 120.977 120.400 -0.022 0.000 2.057 157 K HA -0.193 4.127 4.320 -0.000 0.000 0.207 157 K C 2.258 178.795 176.600 -0.105 0.000 1.049 157 K CA 1.462 57.717 56.287 -0.053 0.000 0.931 157 K CB -0.084 32.384 32.500 -0.052 0.000 0.714 157 K HN 0.262 nan 8.250 nan 0.000 0.440 158 Q N 0.288 120.019 119.800 -0.114 0.000 2.061 158 Q HA -0.203 4.137 4.340 -0.000 0.000 0.204 158 Q C 2.166 177.943 176.000 -0.372 0.000 0.984 158 Q CA 1.491 57.121 55.803 -0.289 0.000 0.846 158 Q CB -0.094 28.559 28.738 -0.143 0.000 0.902 158 Q HN 0.068 nan 8.270 nan 0.000 0.421 159 R N 0.060 120.520 120.500 -0.067 0.000 2.148 159 R HA -0.057 4.283 4.340 -0.000 0.000 0.227 159 R C 0.768 177.057 176.300 -0.018 0.000 1.103 159 R CA 1.437 57.569 56.100 0.053 0.000 0.983 159 R CB -0.473 29.926 30.300 0.165 0.000 0.874 159 R HN 0.347 nan 8.270 nan 0.000 0.451 160 G N -0.385 108.380 108.800 -0.057 0.000 2.182 160 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.248 160 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.248 160 G C -0.042 174.851 174.900 -0.013 0.000 1.042 160 G CA 0.278 45.346 45.100 -0.053 0.000 0.775 160 G HN 0.388 nan 8.290 nan 0.000 0.501 161 V N -0.223 119.693 119.914 0.004 0.000 3.083 161 V HA 0.708 4.828 4.120 -0.000 0.000 0.306 161 V C 1.031 177.124 176.094 -0.001 0.000 1.077 161 V CA -0.557 61.751 62.300 0.012 0.000 1.073 161 V CB 1.458 33.295 31.823 0.023 0.000 1.081 161 V HN 0.467 nan 8.190 nan 0.000 0.474 162 R N 3.573 124.073 120.500 -0.001 0.000 2.275 162 R HA 0.442 4.782 4.340 -0.000 0.000 0.326 162 R C -1.350 174.950 176.300 0.001 0.000 0.973 162 R CA -0.588 55.509 56.100 -0.004 0.000 0.854 162 R CB 1.302 31.599 30.300 -0.006 0.000 1.156 162 R HN 0.618 nan 8.270 nan 0.000 0.487 163 V N 6.567 126.481 119.914 -0.001 0.000 2.400 163 V HA -0.035 4.085 4.120 -0.000 0.000 0.263 163 V C 1.316 177.415 176.094 0.010 0.000 1.026 163 V CA 0.150 62.451 62.300 0.001 0.000 1.077 163 V CB 0.845 32.662 31.823 -0.009 0.000 1.054 163 V HN 0.674 nan 8.190 nan 0.000 0.477 164 V N 3.923 123.854 119.914 0.027 0.000 2.374 164 V HA 0.034 4.154 4.120 -0.000 0.000 0.241 164 V C 0.844 176.998 176.094 0.101 0.000 1.034 164 V CA 1.104 63.434 62.300 0.051 0.000 1.037 164 V CB -0.251 31.603 31.823 0.051 0.000 0.682 164 V HN 0.903 nan 8.190 nan 0.000 0.463 165 H N -0.132 118.936 119.070 -0.004 0.000 2.759 165 H HA 0.475 5.031 4.556 -0.000 0.000 0.354 165 H C -1.916 173.413 175.328 0.001 0.000 1.074 165 H CA -0.665 55.382 56.048 -0.002 0.000 1.226 165 H CB 1.939 31.700 29.762 -0.002 0.000 1.648 165 H HN 0.073 nan 8.280 nan 0.000 0.529 166 L N 4.163 125.006 121.223 -0.633 0.000 2.346 166 L HA 0.367 4.707 4.340 -0.000 0.000 0.276 166 L C -0.500 176.037 176.870 -0.555 0.000 1.006 166 L CA -0.312 54.282 54.840 -0.411 0.000 0.817 166 L CB 1.803 43.738 42.059 -0.207 0.000 1.272 166 L HN 0.768 nan 8.230 nan 0.000 0.421 167 Q N 2.481 122.134 119.800 -0.245 0.000 2.374 167 Q HA 0.355 4.695 4.340 -0.000 0.000 0.250 167 Q C -1.698 174.286 176.000 -0.026 0.000 0.918 167 Q CA -0.083 55.663 55.803 -0.094 0.000 0.778 167 Q CB 1.908 30.709 28.738 0.104 0.000 1.328 167 Q HN 0.629 nan 8.270 nan 0.000 0.445 168 S N 3.585 119.269 115.700 -0.026 0.000 2.513 168 S HA 0.741 5.211 4.470 -0.000 0.000 0.299 168 S C -1.772 172.829 174.600 0.002 0.000 1.087 168 S CA -0.955 57.239 58.200 -0.008 0.000 1.012 168 S CB 0.865 64.056 63.200 -0.015 0.000 1.044 168 S HN 0.747 nan 8.310 nan 0.000 0.485 169 P HA 0.000 nan 4.420 nan 0.000 0.216 169 P CA 0.000 63.106 63.100 0.010 0.000 0.800 169 P CB 0.000 31.707 31.700 0.011 0.000 0.726