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 1cls_1_A DATA FIRST_RESID 1 DATA SEQUENCE VLSPADKTNV KAAWGKVGAH AGEYGAEALE RMFLSFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKGHGK KVADALTNAV AHVDDMPNAL SALSDLHAHK LRVDPVNFKL DATA SEQUENCE LSHCLLVTLA AHLPAEFTPA VHASLDKFLA SVSTVLTSKY R 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.104 176.094 0.017 0.000 1.182 1 V CA 0.000 62.303 62.300 0.005 0.000 1.235 1 V CB 0.000 31.824 31.823 0.002 0.000 1.184 2 L N 4.954 126.193 121.223 0.028 0.000 2.292 2 L HA 0.637 4.976 4.340 -0.002 0.000 0.284 2 L C 0.869 177.752 176.870 0.021 0.000 1.065 2 L CA 0.071 54.934 54.840 0.038 0.000 0.806 2 L CB 1.844 43.942 42.059 0.065 0.000 1.175 2 L HN 0.945 nan 8.230 nan 0.000 0.431 3 S N 2.943 118.652 115.700 0.016 0.000 2.634 3 S HA 0.333 4.802 4.470 -0.002 0.000 0.261 3 S C -1.958 172.643 174.600 0.003 0.000 1.271 3 S CA -1.025 57.178 58.200 0.006 0.000 0.985 3 S CB 0.942 64.144 63.200 0.003 0.000 0.968 3 S HN 0.413 nan 8.310 nan 0.000 0.568 4 P HA 0.156 nan 4.420 nan 0.000 0.222 4 P C 1.308 178.602 177.300 -0.009 0.000 1.153 4 P CA 1.359 64.456 63.100 -0.005 0.000 0.798 4 P CB -0.191 31.507 31.700 -0.004 0.000 0.796 5 A N -0.247 122.568 122.820 -0.008 0.000 1.970 5 A HA -0.146 4.173 4.320 -0.002 0.000 0.216 5 A C 1.956 179.533 177.584 -0.012 0.000 1.170 5 A CA 1.466 53.497 52.037 -0.010 0.000 0.645 5 A CB -1.167 17.828 19.000 -0.008 0.000 0.816 5 A HN 0.047 nan 8.150 nan 0.000 0.447 6 D N 0.276 120.671 120.400 -0.007 0.000 2.117 6 D HA -0.137 4.502 4.640 -0.002 0.000 0.197 6 D C 1.855 178.134 176.300 -0.034 0.000 0.987 6 D CA 1.388 55.385 54.000 -0.005 0.000 0.829 6 D CB -0.213 40.598 40.800 0.018 0.000 0.961 6 D HN 0.490 nan 8.370 nan 0.000 0.460 7 K N 0.107 120.485 120.400 -0.037 0.000 2.057 7 K HA -0.070 4.249 4.320 -0.002 0.000 0.207 7 K C 2.195 178.752 176.600 -0.072 0.000 1.049 7 K CA 1.170 57.415 56.287 -0.070 0.000 0.931 7 K CB -0.195 32.278 32.500 -0.045 0.000 0.714 7 K HN 0.031 nan 8.250 nan 0.000 0.440 8 T N 1.486 116.015 114.554 -0.040 0.000 2.788 8 T HA -0.085 4.264 4.350 -0.002 0.000 0.268 8 T C 1.529 176.214 174.700 -0.024 0.000 1.044 8 T CA 1.303 63.386 62.100 -0.029 0.000 1.139 8 T CB -0.221 68.637 68.868 -0.017 0.000 0.867 8 T HN 0.200 nan 8.240 nan 0.000 0.454 9 N N 0.961 119.646 118.700 -0.025 0.000 2.106 9 N HA -0.040 4.699 4.740 -0.002 0.000 0.188 9 N C 2.011 177.516 175.510 -0.009 0.000 1.029 9 N CA 0.688 53.731 53.050 -0.010 0.000 0.848 9 N CB -0.902 37.581 38.487 -0.007 0.000 1.007 9 N HN 0.183 nan 8.380 nan 0.000 0.423 10 V N 1.833 121.707 119.914 -0.067 0.000 2.287 10 V HA -0.227 3.893 4.120 -0.002 0.000 0.248 10 V C 2.001 178.057 176.094 -0.064 0.000 1.053 10 V CA 1.622 63.837 62.300 -0.142 0.000 1.027 10 V CB -0.415 31.151 31.823 -0.429 0.000 0.646 10 V HN 0.351 nan 8.190 nan 0.000 0.447 11 K N 0.074 120.429 120.400 -0.075 0.000 2.360 11 K HA -0.054 4.265 4.320 -0.002 0.000 0.201 11 K C 2.042 178.676 176.600 0.056 0.000 1.046 11 K CA 1.230 57.515 56.287 -0.003 0.000 0.945 11 K CB -0.247 32.236 32.500 -0.029 0.000 0.750 11 K HN 0.519 nan 8.250 nan 0.000 0.464 12 A N 0.982 123.829 122.820 0.045 0.000 1.984 12 A HA 0.169 4.488 4.320 -0.002 0.000 0.214 12 A C 2.244 179.876 177.584 0.081 0.000 1.173 12 A CA 0.979 53.048 52.037 0.052 0.000 0.673 12 A CB -0.172 18.848 19.000 0.033 0.000 0.830 12 A HN 0.250 nan 8.150 nan 0.000 0.453 13 A N -1.483 121.405 122.820 0.113 0.000 1.898 13 A HA -0.043 4.276 4.320 -0.002 0.000 0.214 13 A C 2.081 179.764 177.584 0.164 0.000 1.183 13 A CA 0.961 53.085 52.037 0.144 0.000 0.622 13 A CB -0.746 18.369 19.000 0.191 0.000 0.824 13 A HN 0.763 nan 8.150 nan 0.000 0.444 14 W N 0.824 122.134 121.300 0.017 0.000 2.379 14 W HA -0.137 4.522 4.660 -0.002 0.000 0.307 14 W C 2.198 178.738 176.519 0.035 0.000 1.200 14 W CA 1.581 58.944 57.345 0.031 0.000 1.297 14 W CB -0.507 28.942 29.460 -0.018 0.000 1.140 14 W HN 0.409 nan 8.180 nan 0.000 0.507 15 G N 0.910 109.804 108.800 0.156 0.000 2.505 15 G HA2 -0.395 3.564 3.960 -0.002 0.000 0.220 15 G HA3 -0.395 3.564 3.960 -0.002 0.000 0.220 15 G C 1.426 176.323 174.900 -0.004 0.000 1.145 15 G CA 1.685 46.826 45.100 0.068 0.000 0.761 15 G HN 0.159 nan 8.290 nan 0.000 0.571 16 K N 0.288 120.689 120.400 0.001 0.000 2.097 16 K HA 0.014 4.333 4.320 -0.002 0.000 0.206 16 K C 2.530 179.106 176.600 -0.040 0.000 1.049 16 K CA 1.066 57.349 56.287 -0.006 0.000 0.933 16 K CB -0.693 31.820 32.500 0.020 0.000 0.717 16 K HN 0.194 nan 8.250 nan 0.000 0.442 17 V N -0.041 119.788 119.914 -0.142 0.000 2.295 17 V HA -0.157 3.962 4.120 -0.002 0.000 0.246 17 V C 1.888 177.872 176.094 -0.184 0.000 1.049 17 V CA 1.745 63.916 62.300 -0.215 0.000 1.024 17 V CB -1.323 30.108 31.823 -0.654 0.000 0.648 17 V HN 0.692 nan 8.190 nan 0.000 0.447 18 G N 0.376 109.043 108.800 -0.222 0.000 2.704 18 G HA2 -0.442 3.517 3.960 -0.002 0.000 0.344 18 G HA3 -0.442 3.517 3.960 -0.002 0.000 0.344 18 G C 1.244 176.030 174.900 -0.190 0.000 1.200 18 G CA 1.190 46.204 45.100 -0.143 0.000 0.962 18 G HN 1.162 nan 8.290 nan 0.000 0.552 19 A N -0.881 121.815 122.820 -0.207 0.000 2.167 19 A HA 0.337 4.656 4.320 -0.002 0.000 0.214 19 A C 1.780 179.066 177.584 -0.496 0.000 1.151 19 A CA 1.848 53.692 52.037 -0.322 0.000 0.735 19 A CB -0.344 18.446 19.000 -0.351 0.000 0.802 19 A HN 0.777 nan 8.150 nan 0.000 0.467 20 H N -0.835 117.952 119.070 -0.471 0.000 2.539 20 H HA 0.373 4.928 4.556 -0.002 0.000 0.267 20 H C 2.141 176.955 175.328 -0.856 0.000 0.982 20 H CA 0.459 56.053 56.048 -0.757 0.000 1.146 20 H CB 0.010 28.977 29.762 -1.325 0.000 1.382 20 H HN 0.485 nan 8.280 nan 0.000 0.577 21 A N 0.764 123.291 122.820 -0.488 0.000 1.915 21 A HA -0.254 4.065 4.320 -0.002 0.000 0.220 21 A C 2.698 180.188 177.584 -0.157 0.000 1.198 21 A CA 2.018 53.851 52.037 -0.340 0.000 0.647 21 A CB -1.329 17.555 19.000 -0.192 0.000 0.825 21 A HN 0.539 nan 8.150 nan 0.000 0.456 22 G N -1.139 107.578 108.800 -0.139 0.000 2.418 22 G HA2 -0.250 3.709 3.960 -0.002 0.000 0.217 22 G HA3 -0.250 3.709 3.960 -0.002 0.000 0.217 22 G C 1.484 176.350 174.900 -0.058 0.000 1.158 22 G CA 1.119 46.180 45.100 -0.064 0.000 0.771 22 G HN 0.684 nan 8.290 nan 0.000 0.545 23 E N -0.839 119.284 120.200 -0.129 0.000 2.150 23 E HA -0.123 4.226 4.350 -0.002 0.000 0.193 23 E C 2.097 178.742 176.600 0.074 0.000 0.985 23 E CA 0.611 56.981 56.400 -0.051 0.000 0.814 23 E CB -0.085 29.565 29.700 -0.083 0.000 0.752 23 E HN 0.519 nan 8.360 nan 0.000 0.466 24 Y N -0.311 119.920 120.300 -0.115 0.000 2.263 24 Y HA 0.045 4.594 4.550 -0.002 0.000 0.292 24 Y C 2.438 178.318 175.900 -0.033 0.000 1.130 24 Y CA 1.000 59.018 58.100 -0.136 0.000 1.179 24 Y CB -1.185 37.148 38.460 -0.212 0.000 0.998 24 Y HN 0.125 nan 8.280 nan 0.000 0.532 25 G N -0.274 108.614 108.800 0.146 0.000 2.418 25 G HA2 -0.206 3.753 3.960 -0.002 0.000 0.217 25 G HA3 -0.206 3.753 3.960 -0.002 0.000 0.217 25 G C 1.948 176.903 174.900 0.093 0.000 1.158 25 G CA 1.195 46.369 45.100 0.123 0.000 0.771 25 G HN 0.450 nan 8.290 nan 0.000 0.545 26 A N 0.483 123.358 122.820 0.092 0.000 1.930 26 A HA 0.028 4.347 4.320 -0.002 0.000 0.217 26 A C 2.134 179.775 177.584 0.095 0.000 1.175 26 A CA 1.899 53.996 52.037 0.100 0.000 0.627 26 A CB -0.390 18.669 19.000 0.098 0.000 0.815 26 A HN 0.466 nan 8.150 nan 0.000 0.443 27 E N -0.169 120.095 120.200 0.106 0.000 2.150 27 E HA -0.087 4.262 4.350 -0.002 0.000 0.193 27 E C 2.051 178.666 176.600 0.025 0.000 0.985 27 E CA 0.824 57.280 56.400 0.094 0.000 0.814 27 E CB -0.186 29.590 29.700 0.127 0.000 0.752 27 E HN 0.560 nan 8.360 nan 0.000 0.466 28 A N 0.745 123.575 122.820 0.017 0.000 1.930 28 A HA -0.103 4.216 4.320 -0.002 0.000 0.217 28 A C 2.112 179.626 177.584 -0.117 0.000 1.175 28 A CA 0.808 52.825 52.037 -0.033 0.000 0.627 28 A CB -0.455 18.547 19.000 0.003 0.000 0.815 28 A HN 0.256 nan 8.150 nan 0.000 0.443 29 L N -0.845 120.295 121.223 -0.137 0.000 2.027 29 L HA -0.181 4.158 4.340 -0.002 0.000 0.206 29 L C 2.621 179.202 176.870 -0.482 0.000 1.074 29 L CA 1.803 56.397 54.840 -0.410 0.000 0.745 29 L CB -0.520 41.377 42.059 -0.269 0.000 0.898 29 L HN 0.584 nan 8.230 nan 0.000 0.433 30 E N 0.519 120.655 120.200 -0.108 0.000 2.085 30 E HA -0.253 4.096 4.350 -0.002 0.000 0.194 30 E C 2.346 178.919 176.600 -0.045 0.000 0.994 30 E CA 1.228 57.653 56.400 0.041 0.000 0.801 30 E CB 0.092 29.871 29.700 0.132 0.000 0.743 30 E HN 0.321 nan 8.360 nan 0.000 0.453 31 R N -0.066 120.381 120.500 -0.088 0.000 2.091 31 R HA -0.130 4.209 4.340 -0.002 0.000 0.238 31 R C 2.551 178.782 176.300 -0.114 0.000 1.136 31 R CA 1.860 57.900 56.100 -0.100 0.000 0.959 31 R CB -0.326 29.915 30.300 -0.098 0.000 0.856 31 R HN 0.342 nan 8.270 nan 0.000 0.437 32 M N -0.136 119.369 119.600 -0.158 0.000 2.117 32 M HA -0.153 4.326 4.480 -0.002 0.000 0.262 32 M C 1.295 177.582 176.300 -0.022 0.000 1.065 32 M CA 1.722 56.990 55.300 -0.052 0.000 1.114 32 M CB 0.012 32.495 32.600 -0.194 0.000 1.361 32 M HN 0.037 nan 8.290 nan 0.000 0.408 33 F N 0.631 120.601 119.950 0.034 0.000 2.134 33 F HA -0.156 4.371 4.527 0.000 0.000 0.299 33 F C 2.137 177.934 175.800 -0.005 0.000 1.097 33 F CA 1.141 59.153 58.000 0.020 0.000 1.264 33 F CB -1.108 37.876 39.000 -0.027 0.000 1.001 33 F HN 0.140 nan 8.300 nan 0.000 0.479 34 L N -1.462 119.831 121.223 0.117 0.000 2.072 34 L HA -0.152 4.187 4.340 -0.002 0.000 0.205 34 L C 2.383 179.197 176.870 -0.094 0.000 1.079 34 L CA 1.238 56.088 54.840 0.017 0.000 0.752 34 L CB -0.748 41.298 42.059 -0.023 0.000 0.906 34 L HN 0.066 nan 8.230 nan 0.000 0.436 35 S N -0.918 114.634 115.700 -0.247 0.000 2.425 35 S HA 0.060 4.529 4.470 -0.002 0.000 0.225 35 S C 0.270 174.423 174.600 -0.746 0.000 1.024 35 S CA 0.631 58.475 58.200 -0.592 0.000 0.951 35 S CB 0.107 62.710 63.200 -0.995 0.000 0.796 35 S HN 0.174 nan 8.310 nan 0.000 0.498 36 F N 0.878 120.872 119.950 0.073 0.000 2.564 36 F HA 0.417 4.943 4.527 -0.002 0.000 0.361 36 F C -2.315 173.562 175.800 0.128 0.000 1.161 36 F CA -2.605 55.446 58.000 0.086 0.000 1.198 36 F CB 0.993 40.039 39.000 0.076 0.000 1.424 36 F HN -0.065 nan 8.300 nan 0.000 0.517 37 P HA -0.156 nan 4.420 nan 0.000 0.218 37 P C 1.820 179.249 177.300 0.216 0.000 1.148 37 P CA 1.682 64.899 63.100 0.195 0.000 0.822 37 P CB -0.110 31.660 31.700 0.118 0.000 0.784 38 T N -3.456 111.226 114.554 0.213 0.000 2.946 38 T HA -0.150 4.199 4.350 -0.002 0.000 0.271 38 T C 1.568 176.430 174.700 0.270 0.000 1.104 38 T CA 1.853 64.068 62.100 0.192 0.000 1.114 38 T CB -1.798 67.172 68.868 0.170 0.000 0.867 38 T HN 0.240 nan 8.240 nan 0.000 0.513 39 T N -0.387 114.381 114.554 0.357 0.000 3.072 39 T HA 0.108 4.457 4.350 -0.002 0.000 0.266 39 T C 1.717 176.783 174.700 0.611 0.000 1.127 39 T CA 0.430 62.819 62.100 0.483 0.000 1.107 39 T CB -0.375 68.742 68.868 0.413 0.000 0.910 39 T HN 0.442 nan 8.240 nan 0.000 0.513 40 K N 1.371 122.026 120.400 0.426 0.000 2.288 40 K HA -0.037 4.282 4.320 -0.002 0.000 0.201 40 K C 2.564 179.278 176.600 0.190 0.000 1.048 40 K CA 1.439 57.874 56.287 0.246 0.000 0.956 40 K CB -0.369 32.161 32.500 0.049 0.000 0.746 40 K HN 0.653 nan 8.250 nan 0.000 0.461 41 T N -1.770 112.862 114.554 0.130 0.000 3.025 41 T HA -0.149 4.200 4.350 -0.002 0.000 0.270 41 T C 1.433 175.983 174.700 -0.249 0.000 1.126 41 T CA 0.897 62.943 62.100 -0.090 0.000 1.105 41 T CB -0.298 68.446 68.868 -0.206 0.000 0.884 41 T HN 0.188 nan 8.240 nan 0.000 0.522 42 Y N -0.236 120.080 120.300 0.026 0.000 2.482 42 Y HA 0.421 4.972 4.550 0.000 0.000 0.270 42 Y C 0.535 176.140 175.900 -0.493 0.000 1.152 42 Y CA -0.677 57.285 58.100 -0.229 0.000 1.292 42 Y CB 0.178 38.437 38.460 -0.335 0.000 1.070 42 Y HN 0.252 nan 8.280 nan 0.000 0.528 43 F N 0.574 120.532 119.950 0.013 0.000 2.761 43 F HA 0.326 4.852 4.527 -0.002 0.000 0.367 43 F C -1.712 174.074 175.800 -0.023 0.000 1.386 43 F CA -2.044 55.846 58.000 -0.183 0.000 1.177 43 F CB 0.596 39.224 39.000 -0.621 0.000 1.092 43 F HN -0.103 nan 8.300 nan 0.000 0.517 44 P HA -0.168 nan 4.420 nan 0.000 0.226 44 P C 0.883 178.346 177.300 0.272 0.000 1.153 44 P CA 1.467 64.677 63.100 0.183 0.000 0.777 44 P CB -0.078 31.673 31.700 0.085 0.000 0.794 45 H N -2.938 116.214 119.070 0.136 0.000 2.529 45 H HA 0.297 4.852 4.556 -0.002 0.000 0.277 45 H C -0.163 175.356 175.328 0.317 0.000 1.004 45 H CA -0.958 55.200 56.048 0.182 0.000 1.167 45 H CB -0.900 28.969 29.762 0.178 0.000 1.445 45 H HN 0.009 nan 8.280 nan 0.000 0.554 46 F N 1.603 121.430 119.950 -0.205 0.000 2.507 46 F HA 0.262 4.787 4.527 -0.003 0.000 0.327 46 F C 0.225 175.950 175.800 -0.125 0.000 1.068 46 F CA -1.870 56.005 58.000 -0.210 0.000 0.965 46 F CB 1.653 40.509 39.000 -0.241 0.000 1.192 46 F HN -0.043 nan 8.300 nan 0.000 0.476 47 D N 2.796 123.208 120.400 0.019 0.000 2.336 47 D HA 0.208 4.847 4.640 -0.002 0.000 0.249 47 D C 0.054 176.363 176.300 0.015 0.000 1.213 47 D CA 0.171 54.169 54.000 -0.003 0.000 0.870 47 D CB 0.440 41.215 40.800 -0.042 0.000 1.076 47 D HN 0.483 nan 8.370 nan 0.000 0.483 48 L N 2.872 124.082 121.223 -0.022 0.000 2.848 48 L HA 0.159 4.498 4.340 -0.002 0.000 0.240 48 L C 0.708 177.578 176.870 -0.000 0.000 1.232 48 L CA -0.417 54.377 54.840 -0.076 0.000 1.031 48 L CB -0.419 41.455 42.059 -0.308 0.000 1.338 48 L HN 0.268 nan 8.230 nan 0.000 0.509 49 S N -2.181 113.532 115.700 0.022 0.000 2.592 49 S HA 0.163 4.632 4.470 -0.002 0.000 0.271 49 S C -0.003 174.655 174.600 0.097 0.000 1.326 49 S CA -0.662 57.571 58.200 0.055 0.000 1.024 49 S CB 0.959 64.180 63.200 0.036 0.000 0.921 49 S HN 0.278 nan 8.310 nan 0.000 0.527 50 H N 0.693 119.782 119.070 0.030 0.000 2.972 50 H HA 0.355 4.910 4.556 -0.002 0.000 0.343 50 H C 1.644 176.992 175.328 0.034 0.000 1.054 50 H CA 1.368 57.441 56.048 0.041 0.000 1.412 50 H CB -0.226 29.556 29.762 0.032 0.000 1.385 50 H HN 1.127 nan 8.280 nan 0.000 0.600 51 G N 2.983 111.483 108.800 -0.501 0.000 2.184 51 G HA2 -0.334 3.625 3.960 -0.002 0.000 0.264 51 G HA3 -0.334 3.625 3.960 -0.002 0.000 0.264 51 G C 0.504 175.311 174.900 -0.154 0.000 0.975 51 G CA 0.864 45.711 45.100 -0.422 0.000 0.642 51 G HN 1.228 nan 8.290 nan 0.000 0.536 52 S N 0.245 115.901 115.700 -0.073 0.000 2.573 52 S HA 0.468 4.937 4.470 -0.002 0.000 0.297 52 S C 1.858 176.433 174.600 -0.043 0.000 1.280 52 S CA 0.686 58.859 58.200 -0.045 0.000 1.061 52 S CB 1.371 64.560 63.200 -0.018 0.000 0.812 52 S HN 1.852 nan 8.310 nan 0.000 0.500 53 A N 3.324 126.110 122.820 -0.057 0.000 1.940 53 A HA -0.149 4.170 4.320 -0.002 0.000 0.219 53 A C 2.335 179.882 177.584 -0.062 0.000 1.176 53 A CA 1.893 53.898 52.037 -0.053 0.000 0.631 53 A CB -0.942 18.022 19.000 -0.061 0.000 0.814 53 A HN 0.957 nan 8.150 nan 0.000 0.446 54 Q N -0.823 118.900 119.800 -0.129 0.000 2.079 54 Q HA -0.092 4.247 4.340 -0.002 0.000 0.200 54 Q C 2.134 178.128 176.000 -0.010 0.000 0.974 54 Q CA 1.635 57.280 55.803 -0.264 0.000 0.840 54 Q CB -0.255 28.078 28.738 -0.675 0.000 0.898 54 Q HN 0.476 nan 8.270 nan 0.000 0.430 55 V N 1.113 121.093 119.914 0.111 0.000 2.343 55 V HA -0.276 3.843 4.120 -0.002 0.000 0.247 55 V C 1.922 178.138 176.094 0.205 0.000 1.051 55 V CA 1.804 64.266 62.300 0.269 0.000 1.036 55 V CB -0.364 31.595 31.823 0.226 0.000 0.654 55 V HN 0.312 nan 8.190 nan 0.000 0.451 56 K N 0.149 120.613 120.400 0.105 0.000 2.097 56 K HA -0.095 4.224 4.320 -0.002 0.000 0.206 56 K C 2.188 178.837 176.600 0.082 0.000 1.049 56 K CA 1.438 57.768 56.287 0.072 0.000 0.933 56 K CB -0.525 31.988 32.500 0.020 0.000 0.717 56 K HN 0.559 nan 8.250 nan 0.000 0.442 57 G N 0.062 108.915 108.800 0.088 0.000 2.408 57 G HA2 -0.245 3.714 3.960 -0.002 0.000 0.215 57 G HA3 -0.245 3.714 3.960 -0.002 0.000 0.215 57 G C 1.250 176.244 174.900 0.158 0.000 1.156 57 G CA 0.660 45.814 45.100 0.090 0.000 0.793 57 G HN 0.293 nan 8.290 nan 0.000 0.535 58 H N 0.816 119.988 119.070 0.169 0.000 2.321 58 H HA 0.006 4.562 4.556 -0.001 0.000 0.300 58 H C 2.717 178.157 175.328 0.188 0.000 1.087 58 H CA 1.922 58.123 56.048 0.255 0.000 1.319 58 H CB -0.513 29.516 29.762 0.447 0.000 1.379 58 H HN 0.219 nan 8.280 nan 0.000 0.501 59 G N 0.212 109.096 108.800 0.139 0.000 2.442 59 G HA2 -0.276 3.683 3.960 -0.002 0.000 0.219 59 G HA3 -0.276 3.683 3.960 -0.002 0.000 0.219 59 G C 1.610 176.532 174.900 0.037 0.000 1.141 59 G CA 0.960 46.102 45.100 0.070 0.000 0.763 59 G HN 0.273 nan 8.290 nan 0.000 0.554 60 K N 0.710 121.133 120.400 0.039 0.000 2.097 60 K HA 0.078 4.397 4.320 -0.002 0.000 0.205 60 K C 2.489 179.107 176.600 0.030 0.000 1.050 60 K CA 0.666 56.971 56.287 0.031 0.000 0.938 60 K CB -0.126 32.389 32.500 0.025 0.000 0.718 60 K HN 0.191 nan 8.250 nan 0.000 0.442 61 K N 0.233 120.633 120.400 -0.001 0.000 2.062 61 K HA -0.009 4.310 4.320 -0.002 0.000 0.205 61 K C 2.078 178.666 176.600 -0.020 0.000 1.051 61 K CA 0.839 57.122 56.287 -0.007 0.000 0.941 61 K CB -0.361 32.111 32.500 -0.046 0.000 0.719 61 K HN -0.063 nan 8.250 nan 0.000 0.440 62 V N 1.842 121.698 119.914 -0.097 0.000 2.255 62 V HA -0.278 3.841 4.120 -0.002 0.000 0.247 62 V C 2.523 178.674 176.094 0.094 0.000 1.051 62 V CA 2.136 64.423 62.300 -0.022 0.000 1.018 62 V CB -0.794 31.005 31.823 -0.040 0.000 0.641 62 V HN 0.320 nan 8.190 nan 0.000 0.445 63 A N -0.165 122.746 122.820 0.151 0.000 1.908 63 A HA -0.276 4.043 4.320 -0.002 0.000 0.218 63 A C 1.952 179.715 177.584 0.299 0.000 1.181 63 A CA 2.200 54.427 52.037 0.316 0.000 0.627 63 A CB -0.727 18.428 19.000 0.259 0.000 0.818 63 A HN 0.555 nan 8.150 nan 0.000 0.445 64 D N -0.018 120.489 120.400 0.177 0.000 2.117 64 D HA -0.043 4.596 4.640 -0.002 0.000 0.197 64 D C 2.192 178.571 176.300 0.131 0.000 0.987 64 D CA 1.544 55.637 54.000 0.156 0.000 0.829 64 D CB -0.366 40.495 40.800 0.101 0.000 0.961 64 D HN 0.434 nan 8.370 nan 0.000 0.460 65 A N 0.210 123.089 122.820 0.097 0.000 1.933 65 A HA -0.100 4.219 4.320 -0.002 0.000 0.218 65 A C 2.285 179.888 177.584 0.031 0.000 1.175 65 A CA 0.858 52.933 52.037 0.063 0.000 0.628 65 A CB -0.663 18.369 19.000 0.054 0.000 0.814 65 A HN 0.219 nan 8.150 nan 0.000 0.444 66 L N -0.918 120.319 121.223 0.023 0.000 2.093 66 L HA -0.128 4.211 4.340 -0.002 0.000 0.208 66 L C 2.738 179.455 176.870 -0.254 0.000 1.085 66 L CA 1.634 56.388 54.840 -0.142 0.000 0.755 66 L CB -0.827 41.082 42.059 -0.250 0.000 0.904 66 L HN 0.320 nan 8.230 nan 0.000 0.435 67 T N -0.586 113.978 114.554 0.017 0.000 2.788 67 T HA -0.188 4.161 4.350 -0.002 0.000 0.268 67 T C 1.703 176.442 174.700 0.066 0.000 1.044 67 T CA 1.680 63.861 62.100 0.134 0.000 1.139 67 T CB -0.312 68.819 68.868 0.438 0.000 0.867 67 T HN 0.278 nan 8.240 nan 0.000 0.454 68 N N 1.561 120.323 118.700 0.102 0.000 2.120 68 N HA -0.030 4.709 4.740 -0.002 0.000 0.188 68 N C 1.917 177.530 175.510 0.172 0.000 1.024 68 N CA 1.590 54.736 53.050 0.159 0.000 0.852 68 N CB -0.509 38.048 38.487 0.116 0.000 1.003 68 N HN 0.353 nan 8.380 nan 0.000 0.424 69 A N -0.019 122.853 122.820 0.088 0.000 1.930 69 A HA -0.027 4.292 4.320 -0.002 0.000 0.217 69 A C 2.448 180.127 177.584 0.159 0.000 1.175 69 A CA 1.414 53.533 52.037 0.135 0.000 0.627 69 A CB -0.791 18.262 19.000 0.089 0.000 0.815 69 A HN 0.174 nan 8.150 nan 0.000 0.443 70 V N -0.001 119.913 119.914 0.001 0.000 2.233 70 V HA -0.291 3.828 4.120 -0.002 0.000 0.247 70 V C 3.085 179.125 176.094 -0.091 0.000 1.050 70 V CA 2.042 64.227 62.300 -0.192 0.000 1.010 70 V CB -1.365 30.230 31.823 -0.381 0.000 0.637 70 V HN 0.614 nan 8.190 nan 0.000 0.444 71 A N -0.640 122.145 122.820 -0.059 0.000 1.958 71 A HA -0.272 4.047 4.320 -0.002 0.000 0.221 71 A C 1.639 179.041 177.584 -0.303 0.000 1.178 71 A CA 2.422 54.364 52.037 -0.159 0.000 0.642 71 A CB -0.667 18.242 19.000 -0.151 0.000 0.816 71 A HN 0.812 nan 8.150 nan 0.000 0.453 72 H N -2.445 116.631 119.070 0.009 0.000 2.492 72 H HA 0.332 4.887 4.556 -0.001 0.000 0.264 72 H C 1.102 176.445 175.328 0.025 0.000 1.150 72 H CA 0.166 56.223 56.048 0.016 0.000 0.962 72 H CB 0.423 30.195 29.762 0.018 0.000 1.766 72 H HN 0.137 nan 8.280 nan 0.000 0.589 73 V N 0.425 120.394 119.914 0.092 0.000 2.439 73 V HA -0.259 3.860 4.120 -0.002 0.000 0.253 73 V C 1.134 177.275 176.094 0.078 0.000 1.074 73 V CA 2.161 64.520 62.300 0.099 0.000 1.076 73 V CB -0.005 31.837 31.823 0.031 0.000 0.664 73 V HN 0.566 nan 8.190 nan 0.000 0.461 74 D N -0.059 120.374 120.400 0.055 0.000 2.338 74 D HA 0.072 4.711 4.640 -0.002 0.000 0.239 74 D C 0.184 176.516 176.300 0.054 0.000 1.095 74 D CA 0.746 54.772 54.000 0.044 0.000 0.888 74 D CB 0.124 40.940 40.800 0.026 0.000 0.899 74 D HN 0.628 nan 8.370 nan 0.000 0.525 75 D N -0.254 120.191 120.400 0.074 0.000 3.198 75 D HA 0.048 4.687 4.640 -0.002 0.000 0.237 75 D C 0.666 177.002 176.300 0.059 0.000 1.468 75 D CA -0.135 53.902 54.000 0.061 0.000 0.948 75 D CB -0.230 40.612 40.800 0.069 0.000 1.479 75 D HN -0.197 nan 8.370 nan 0.000 0.611 76 M N 0.701 120.326 119.600 0.042 0.000 2.357 76 M HA 0.129 4.608 4.480 -0.002 0.000 0.266 76 M C -0.898 175.395 176.300 -0.011 0.000 1.095 76 M CA 0.570 55.883 55.300 0.023 0.000 1.156 76 M CB -0.429 32.179 32.600 0.013 0.000 1.365 76 M HN 0.200 nan 8.290 nan 0.000 0.447 77 P HA -0.180 nan 4.420 nan 0.000 0.216 77 P C 0.628 177.917 177.300 -0.018 0.000 1.153 77 P CA 1.715 64.803 63.100 -0.020 0.000 0.858 77 P CB -0.307 31.384 31.700 -0.014 0.000 0.789 78 N N -0.684 118.005 118.700 -0.018 0.000 2.250 78 N HA -0.019 4.720 4.740 -0.002 0.000 0.181 78 N C 1.838 177.313 175.510 -0.058 0.000 1.017 78 N CA 0.946 53.979 53.050 -0.027 0.000 0.866 78 N CB -0.342 38.133 38.487 -0.021 0.000 0.985 78 N HN -0.053 nan 8.380 nan 0.000 0.429 79 A N 0.139 122.912 122.820 -0.079 0.000 1.968 79 A HA 0.053 4.373 4.320 -0.002 0.000 0.217 79 A C 1.694 179.230 177.584 -0.080 0.000 1.169 79 A CA 0.776 52.723 52.037 -0.150 0.000 0.638 79 A CB -0.289 18.602 19.000 -0.181 0.000 0.812 79 A HN 0.323 nan 8.150 nan 0.000 0.446 80 L N -0.764 120.434 121.223 -0.041 0.000 2.628 80 L HA 0.081 4.420 4.340 -0.002 0.000 0.229 80 L C 2.260 179.131 176.870 0.000 0.000 1.137 80 L CA 0.316 55.145 54.840 -0.019 0.000 0.909 80 L CB -0.027 42.013 42.059 -0.032 0.000 1.137 80 L HN 0.418 nan 8.230 nan 0.000 0.470 81 S N 1.162 116.860 115.700 -0.004 0.000 2.393 81 S HA -0.360 4.109 4.470 -0.002 0.000 0.235 81 S C 2.198 176.821 174.600 0.037 0.000 1.061 81 S CA 2.181 60.389 58.200 0.013 0.000 1.129 81 S CB 0.007 63.211 63.200 0.007 0.000 1.011 81 S HN 0.564 nan 8.310 nan 0.000 0.436 82 A N 0.428 123.271 122.820 0.037 0.000 1.902 82 A HA -0.013 4.306 4.320 -0.002 0.000 0.217 82 A C 2.131 179.765 177.584 0.084 0.000 1.181 82 A CA 1.644 53.714 52.037 0.055 0.000 0.623 82 A CB -0.722 18.304 19.000 0.044 0.000 0.818 82 A HN 0.526 nan 8.150 nan 0.000 0.443 83 L N 0.300 121.582 121.223 0.099 0.000 2.156 83 L HA -0.060 4.279 4.340 -0.002 0.000 0.208 83 L C 2.834 179.854 176.870 0.250 0.000 1.095 83 L CA 2.204 57.158 54.840 0.190 0.000 0.770 83 L CB -0.481 41.677 42.059 0.164 0.000 0.914 83 L HN 0.538 nan 8.230 nan 0.000 0.439 84 S N -1.855 113.920 115.700 0.125 0.000 2.387 84 S HA -0.158 4.311 4.470 -0.002 0.000 0.226 84 S C 1.731 176.362 174.600 0.051 0.000 1.026 84 S CA 1.096 59.351 58.200 0.092 0.000 0.972 84 S CB -0.439 62.776 63.200 0.026 0.000 0.814 84 S HN 0.458 nan 8.310 nan 0.000 0.477 85 D N 1.232 121.666 120.400 0.057 0.000 2.117 85 D HA -0.044 4.595 4.640 -0.002 0.000 0.198 85 D C 1.954 178.258 176.300 0.005 0.000 0.982 85 D CA 1.152 55.188 54.000 0.060 0.000 0.828 85 D CB -0.331 40.567 40.800 0.164 0.000 0.967 85 D HN 0.411 nan 8.370 nan 0.000 0.464 86 L N 0.935 122.185 121.223 0.044 0.000 1.989 86 L HA -0.201 4.138 4.340 -0.002 0.000 0.211 86 L C 2.049 178.862 176.870 -0.094 0.000 1.071 86 L CA 2.005 56.837 54.840 -0.013 0.000 0.749 86 L CB -0.748 41.307 42.059 -0.007 0.000 0.890 86 L HN 0.004 nan 8.230 nan 0.000 0.431 87 H N -0.565 118.509 119.070 0.006 0.000 2.389 87 H HA 0.075 4.630 4.556 -0.001 0.000 0.299 87 H C 2.119 177.308 175.328 -0.231 0.000 1.081 87 H CA 1.388 57.464 56.048 0.047 0.000 1.345 87 H CB -0.410 29.526 29.762 0.291 0.000 1.393 87 H HN 0.528 nan 8.280 nan 0.000 0.520 88 A N 0.283 122.888 122.820 -0.359 0.000 1.874 88 A HA -0.122 4.197 4.320 -0.002 0.000 0.214 88 A C 1.534 178.609 177.584 -0.849 0.000 1.189 88 A CA 1.399 52.852 52.037 -0.973 0.000 0.615 88 A CB -0.161 18.305 19.000 -0.890 0.000 0.830 88 A HN 0.427 nan 8.150 nan 0.000 0.443 89 H N -1.340 117.619 119.070 -0.185 0.000 2.582 89 H HA 0.210 4.765 4.556 -0.002 0.000 0.269 89 H C 1.482 176.744 175.328 -0.109 0.000 0.962 89 H CA 1.302 57.270 56.048 -0.132 0.000 1.230 89 H CB 0.315 30.031 29.762 -0.077 0.000 1.445 89 H HN 0.407 nan 8.280 nan 0.000 0.528 90 K N -0.024 120.352 120.400 -0.040 0.000 2.312 90 K HA 0.234 4.553 4.320 -0.002 0.000 0.206 90 K C 2.164 178.718 176.600 -0.076 0.000 1.121 90 K CA 0.105 56.366 56.287 -0.043 0.000 0.923 90 K CB 0.174 32.654 32.500 -0.034 0.000 1.162 90 K HN -0.032 nan 8.250 nan 0.000 0.478 91 L N 0.451 121.605 121.223 -0.115 0.000 2.109 91 L HA 0.046 4.385 4.340 -0.002 0.000 0.207 91 L C 0.019 176.878 176.870 -0.018 0.000 1.086 91 L CA 0.378 55.159 54.840 -0.097 0.000 0.760 91 L CB -0.311 41.628 42.059 -0.201 0.000 0.910 91 L HN 0.162 nan 8.230 nan 0.000 0.437 92 R N -0.305 120.151 120.500 -0.073 0.000 3.251 92 R HA -0.135 4.204 4.340 -0.002 0.000 0.249 92 R C -0.732 175.674 176.300 0.177 0.000 0.949 92 R CA 0.007 56.066 56.100 -0.069 0.000 0.645 92 R CB -2.216 28.055 30.300 -0.047 0.000 1.065 92 R HN 0.039 nan 8.270 nan 0.000 0.452 93 V N 1.017 121.066 119.914 0.224 0.000 2.555 93 V HA 0.010 4.129 4.120 -0.002 0.000 0.286 93 V C 1.195 177.453 176.094 0.274 0.000 1.044 93 V CA -0.285 62.021 62.300 0.011 0.000 1.026 93 V CB 1.177 32.854 31.823 -0.243 0.000 0.981 93 V HN 0.307 nan 8.190 nan 0.000 0.480 94 D N 6.436 126.982 120.400 0.243 0.000 2.488 94 D HA 0.027 4.666 4.640 -0.002 0.000 0.238 94 D C -1.609 174.797 176.300 0.177 0.000 1.138 94 D CA -1.107 53.040 54.000 0.245 0.000 0.873 94 D CB 1.863 42.802 40.800 0.231 0.000 1.183 94 D HN 0.270 nan 8.370 nan 0.000 0.458 95 P HA -0.135 nan 4.420 nan 0.000 0.221 95 P C 1.443 178.821 177.300 0.130 0.000 1.145 95 P CA 0.280 63.410 63.100 0.051 0.000 0.795 95 P CB 0.245 31.799 31.700 -0.244 0.000 0.775 96 V N 0.013 119.965 119.914 0.063 0.000 2.594 96 V HA -0.206 3.913 4.120 -0.002 0.000 0.253 96 V C 1.777 177.869 176.094 -0.002 0.000 1.069 96 V CA 1.848 64.160 62.300 0.020 0.000 1.082 96 V CB -0.983 30.843 31.823 0.005 0.000 0.680 96 V HN 0.146 nan 8.190 nan 0.000 0.469 97 N N -0.286 118.406 118.700 -0.013 0.000 2.381 97 N HA -0.104 4.635 4.740 -0.002 0.000 0.182 97 N C 1.606 176.997 175.510 -0.198 0.000 1.025 97 N CA 1.486 54.455 53.050 -0.136 0.000 0.888 97 N CB -0.267 38.055 38.487 -0.275 0.000 0.965 97 N HN 0.542 nan 8.380 nan 0.000 0.438 98 F N 1.857 121.730 119.950 -0.128 0.000 2.171 98 F HA -0.053 4.473 4.527 -0.001 0.000 0.300 98 F C 2.270 178.004 175.800 -0.110 0.000 1.090 98 F CA 0.988 58.913 58.000 -0.126 0.000 1.293 98 F CB -0.151 38.754 39.000 -0.159 0.000 1.013 98 F HN -0.073 nan 8.300 nan 0.000 0.486 99 K N 0.216 120.644 120.400 0.047 0.000 2.148 99 K HA -0.091 4.228 4.320 -0.002 0.000 0.204 99 K C 1.903 178.463 176.600 -0.066 0.000 1.050 99 K CA 1.084 57.362 56.287 -0.016 0.000 0.942 99 K CB -0.293 32.171 32.500 -0.060 0.000 0.724 99 K HN 0.297 nan 8.250 nan 0.000 0.446 100 L N 0.216 121.340 121.223 -0.165 0.000 2.131 100 L HA -0.091 4.248 4.340 -0.002 0.000 0.206 100 L C 2.246 179.091 176.870 -0.042 0.000 1.087 100 L CA 0.325 54.987 54.840 -0.298 0.000 0.767 100 L CB -0.345 41.391 42.059 -0.539 0.000 0.917 100 L HN 0.135 nan 8.230 nan 0.000 0.441 101 L N -0.635 120.560 121.223 -0.048 0.000 2.095 101 L HA -0.032 4.307 4.340 -0.002 0.000 0.204 101 L C 2.518 179.408 176.870 0.034 0.000 1.080 101 L CA 1.586 56.414 54.840 -0.019 0.000 0.759 101 L CB -0.459 41.549 42.059 -0.085 0.000 0.914 101 L HN 0.018 nan 8.230 nan 0.000 0.439 102 S N -1.171 114.557 115.700 0.046 0.000 2.382 102 S HA -0.254 4.215 4.470 -0.002 0.000 0.228 102 S C 1.911 176.587 174.600 0.126 0.000 1.027 102 S CA 1.399 59.645 58.200 0.077 0.000 0.991 102 S CB -0.591 62.651 63.200 0.069 0.000 0.823 102 S HN 0.752 nan 8.310 nan 0.000 0.469 103 H N 0.721 119.818 119.070 0.045 0.000 2.321 103 H HA -0.055 4.500 4.556 -0.002 0.000 0.300 103 H C 2.100 177.480 175.328 0.087 0.000 1.087 103 H CA 1.830 57.926 56.048 0.080 0.000 1.319 103 H CB -0.810 29.007 29.762 0.091 0.000 1.379 103 H HN 0.364 nan 8.280 nan 0.000 0.501 104 C N 0.359 119.671 119.300 0.019 0.000 2.422 104 C HA -0.056 4.403 4.460 -0.002 0.000 0.279 104 C C 2.796 177.728 174.990 -0.096 0.000 1.305 104 C CA 0.418 59.379 59.018 -0.095 0.000 1.757 104 C CB -1.075 26.672 27.740 0.011 0.000 1.962 104 C HN 0.549 nan 8.230 nan 0.000 0.499 105 L N 0.104 121.316 121.223 -0.019 0.000 2.046 105 L HA -0.068 4.271 4.340 -0.002 0.000 0.208 105 L C 2.370 179.231 176.870 -0.015 0.000 1.077 105 L CA 1.636 56.491 54.840 0.025 0.000 0.747 105 L CB -1.497 40.627 42.059 0.109 0.000 0.896 105 L HN 0.238 nan 8.230 nan 0.000 0.432 106 L N -1.053 120.158 121.223 -0.019 0.000 2.083 106 L HA -0.161 4.178 4.340 -0.002 0.000 0.209 106 L C 2.496 179.199 176.870 -0.279 0.000 1.083 106 L CA 1.238 56.050 54.840 -0.046 0.000 0.752 106 L CB -0.558 41.539 42.059 0.063 0.000 0.899 106 L HN -0.011 nan 8.230 nan 0.000 0.433 107 V N -1.250 118.476 119.914 -0.313 0.000 2.407 107 V HA -0.280 3.839 4.120 -0.002 0.000 0.248 107 V C 2.360 178.247 176.094 -0.345 0.000 1.055 107 V CA 2.106 64.189 62.300 -0.361 0.000 1.049 107 V CB -0.783 30.827 31.823 -0.355 0.000 0.662 107 V HN 0.498 nan 8.190 nan 0.000 0.455 108 T N 0.084 114.486 114.554 -0.254 0.000 2.812 108 T HA -0.055 4.294 4.350 -0.002 0.000 0.264 108 T C 1.840 176.360 174.700 -0.300 0.000 1.042 108 T CA 0.956 62.931 62.100 -0.209 0.000 1.140 108 T CB -0.198 68.602 68.868 -0.114 0.000 0.870 108 T HN 0.146 nan 8.240 nan 0.000 0.445 109 L N 1.455 122.489 121.223 -0.316 0.000 2.046 109 L HA 0.096 4.435 4.340 -0.002 0.000 0.208 109 L C 2.805 179.327 176.870 -0.580 0.000 1.077 109 L CA 1.348 55.978 54.840 -0.350 0.000 0.747 109 L CB -1.541 40.439 42.059 -0.132 0.000 0.896 109 L HN 0.222 nan 8.230 nan 0.000 0.432 110 A N -0.350 121.857 122.820 -1.021 0.000 1.873 110 A HA -0.246 4.073 4.320 -0.002 0.000 0.218 110 A C 2.463 179.704 177.584 -0.572 0.000 1.193 110 A CA 2.206 53.499 52.037 -1.240 0.000 0.629 110 A CB -1.035 17.325 19.000 -1.067 0.000 0.826 110 A HN 0.401 nan 8.150 nan 0.000 0.447 111 A N -2.209 120.315 122.820 -0.494 0.000 2.070 111 A HA -0.170 4.149 4.320 -0.002 0.000 0.220 111 A C 1.963 179.193 177.584 -0.590 0.000 1.159 111 A CA 1.696 53.449 52.037 -0.472 0.000 0.656 111 A CB -0.650 18.067 19.000 -0.473 0.000 0.800 111 A HN 0.726 nan 8.150 nan 0.000 0.453 112 H N -1.998 116.840 119.070 -0.388 0.000 2.788 112 H HA 0.314 4.869 4.556 -0.002 0.000 0.262 112 H C -0.016 175.167 175.328 -0.241 0.000 0.968 112 H CA 0.264 56.091 56.048 -0.369 0.000 1.218 112 H CB 0.414 29.729 29.762 -0.745 0.000 1.443 112 H HN 0.317 nan 8.280 nan 0.000 0.478 113 L N 3.571 124.724 121.223 -0.117 0.000 2.709 113 L HA 0.197 4.536 4.340 -0.002 0.000 0.236 113 L C -1.585 175.291 176.870 0.010 0.000 1.266 113 L CA -1.335 53.489 54.840 -0.025 0.000 0.987 113 L CB 1.240 43.314 42.059 0.026 0.000 1.306 113 L HN -0.036 nan 8.230 nan 0.000 0.467 114 P HA -0.218 nan 4.420 nan 0.000 0.215 114 P C 1.407 178.739 177.300 0.052 0.000 1.153 114 P CA 1.466 64.571 63.100 0.008 0.000 0.853 114 P CB 0.511 32.198 31.700 -0.022 0.000 0.788 115 A N 0.015 122.859 122.820 0.040 0.000 1.968 115 A HA -0.131 4.188 4.320 -0.002 0.000 0.217 115 A C 1.937 179.559 177.584 0.064 0.000 1.169 115 A CA 1.494 53.557 52.037 0.043 0.000 0.638 115 A CB -0.801 18.216 19.000 0.029 0.000 0.812 115 A HN 0.127 nan 8.150 nan 0.000 0.446 116 E N -1.536 118.717 120.200 0.088 0.000 2.415 116 E HA 0.157 4.507 4.350 -0.002 0.000 0.197 116 E C 0.156 176.843 176.600 0.145 0.000 1.007 116 E CA -0.140 56.319 56.400 0.099 0.000 0.890 116 E CB -0.138 29.620 29.700 0.096 0.000 0.891 116 E HN 0.478 nan 8.360 nan 0.000 0.496 117 F N 3.052 123.008 119.950 0.010 0.000 2.666 117 F HA 0.105 4.631 4.527 -0.002 0.000 0.362 117 F C 0.468 176.297 175.800 0.048 0.000 1.190 117 F CA -0.467 57.544 58.000 0.019 0.000 1.328 117 F CB -0.803 38.184 39.000 -0.022 0.000 1.682 117 F HN -0.172 nan 8.300 nan 0.000 0.623 118 T N 0.292 114.807 114.554 -0.065 0.000 2.732 118 T HA 0.244 4.593 4.350 -0.002 0.000 0.287 118 T C -1.451 173.150 174.700 -0.165 0.000 0.993 118 T CA -1.429 60.629 62.100 -0.071 0.000 0.966 118 T CB 0.891 69.736 68.868 -0.038 0.000 1.047 118 T HN 0.065 nan 8.240 nan 0.000 0.527 119 P HA -0.055 nan 4.420 nan 0.000 0.215 119 P C 1.649 178.866 177.300 -0.137 0.000 1.157 119 P CA 1.727 64.749 63.100 -0.129 0.000 0.874 119 P CB -0.337 31.312 31.700 -0.085 0.000 0.790 120 A N -1.078 121.686 122.820 -0.093 0.000 1.968 120 A HA -0.095 4.224 4.320 -0.002 0.000 0.217 120 A C 2.294 179.839 177.584 -0.065 0.000 1.169 120 A CA 1.306 53.301 52.037 -0.070 0.000 0.638 120 A CB -1.514 17.460 19.000 -0.044 0.000 0.812 120 A HN 0.007 nan 8.150 nan 0.000 0.446 121 V N -0.519 119.344 119.914 -0.085 0.000 2.307 121 V HA -0.292 3.827 4.120 -0.002 0.000 0.245 121 V C 2.379 178.414 176.094 -0.098 0.000 1.045 121 V CA 2.260 64.520 62.300 -0.066 0.000 1.024 121 V CB -1.020 30.780 31.823 -0.039 0.000 0.651 121 V HN 0.862 nan 8.190 nan 0.000 0.449 122 H N 0.249 119.034 119.070 -0.474 0.000 2.289 122 H HA -0.262 4.293 4.556 -0.002 0.000 0.294 122 H C 2.238 177.470 175.328 -0.159 0.000 1.095 122 H CA 1.783 57.498 56.048 -0.555 0.000 1.256 122 H CB 0.023 29.288 29.762 -0.828 0.000 1.359 122 H HN 0.423 nan 8.280 nan 0.000 0.487 123 A N 0.033 122.847 122.820 -0.010 0.000 1.883 123 A HA -0.189 4.130 4.320 -0.002 0.000 0.217 123 A C 2.603 180.221 177.584 0.056 0.000 1.186 123 A CA 1.943 53.973 52.037 -0.012 0.000 0.624 123 A CB -0.815 18.148 19.000 -0.062 0.000 0.822 123 A HN 0.529 nan 8.150 nan 0.000 0.444 124 S N -0.193 115.534 115.700 0.044 0.000 2.383 124 S HA -0.048 4.421 4.470 -0.002 0.000 0.227 124 S C 1.810 176.492 174.600 0.136 0.000 1.026 124 S CA 1.317 59.556 58.200 0.065 0.000 0.981 124 S CB -0.415 62.803 63.200 0.029 0.000 0.818 124 S HN 0.483 nan 8.310 nan 0.000 0.472 125 L N 1.151 122.472 121.223 0.164 0.000 2.056 125 L HA -0.133 4.206 4.340 -0.002 0.000 0.207 125 L C 2.391 179.431 176.870 0.283 0.000 1.078 125 L CA 1.325 56.323 54.840 0.264 0.000 0.749 125 L CB -0.532 41.704 42.059 0.294 0.000 0.901 125 L HN 0.221 nan 8.230 nan 0.000 0.433 126 D N 0.165 120.712 120.400 0.245 0.000 2.149 126 D HA -0.196 4.443 4.640 -0.002 0.000 0.198 126 D C 2.166 178.549 176.300 0.139 0.000 0.990 126 D CA 1.335 55.458 54.000 0.205 0.000 0.839 126 D CB 0.172 41.098 40.800 0.211 0.000 0.948 126 D HN 0.114 nan 8.370 nan 0.000 0.460 127 K N -1.103 119.378 120.400 0.135 0.000 2.155 127 K HA -0.068 4.251 4.320 -0.002 0.000 0.203 127 K C 1.932 178.599 176.600 0.112 0.000 1.052 127 K CA 0.476 56.820 56.287 0.095 0.000 0.948 127 K CB -0.189 32.361 32.500 0.083 0.000 0.728 127 K HN 0.168 nan 8.250 nan 0.000 0.448 128 F N 1.894 121.851 119.950 0.011 0.000 2.113 128 F HA -0.129 4.397 4.527 -0.001 0.000 0.297 128 F C 1.637 177.423 175.800 -0.022 0.000 1.103 128 F CA 1.305 59.297 58.000 -0.015 0.000 1.248 128 F CB -0.354 38.635 39.000 -0.018 0.000 0.999 128 F HN -0.133 nan 8.300 nan 0.000 0.475 129 L N -0.014 121.127 121.223 -0.137 0.000 2.131 129 L HA -0.173 4.166 4.340 -0.002 0.000 0.210 129 L C 2.755 179.516 176.870 -0.181 0.000 1.092 129 L CA 0.958 55.653 54.840 -0.242 0.000 0.759 129 L CB -1.190 40.862 42.059 -0.011 0.000 0.903 129 L HN 0.300 nan 8.230 nan 0.000 0.435 130 A N -0.217 122.547 122.820 -0.094 0.000 1.858 130 A HA -0.196 4.123 4.320 -0.002 0.000 0.216 130 A C 2.505 180.000 177.584 -0.147 0.000 1.190 130 A CA 2.111 54.095 52.037 -0.089 0.000 0.617 130 A CB -0.690 18.285 19.000 -0.041 0.000 0.827 130 A HN 0.382 nan 8.150 nan 0.000 0.443 131 S N -0.362 115.248 115.700 -0.150 0.000 2.383 131 S HA -0.129 4.340 4.470 -0.002 0.000 0.229 131 S C 1.833 176.289 174.600 -0.239 0.000 1.030 131 S CA 1.377 59.484 58.200 -0.156 0.000 1.002 131 S CB -0.505 62.640 63.200 -0.093 0.000 0.829 131 S HN 0.313 nan 8.310 nan 0.000 0.467 132 V N 1.894 121.585 119.914 -0.372 0.000 2.358 132 V HA -0.145 3.974 4.120 -0.002 0.000 0.246 132 V C 2.395 178.310 176.094 -0.297 0.000 1.047 132 V CA 1.914 63.981 62.300 -0.388 0.000 1.035 132 V CB -0.847 30.634 31.823 -0.570 0.000 0.658 132 V HN 0.461 nan 8.190 nan 0.000 0.452 133 S N -0.541 114.997 115.700 -0.271 0.000 2.399 133 S HA -0.190 4.279 4.470 -0.002 0.000 0.231 133 S C 2.023 176.341 174.600 -0.470 0.000 1.022 133 S CA 1.786 59.769 58.200 -0.362 0.000 0.983 133 S CB -0.389 62.693 63.200 -0.197 0.000 0.803 133 S HN 0.666 nan 8.310 nan 0.000 0.480 134 T N 2.388 116.754 114.554 -0.313 0.000 2.701 134 T HA -0.056 4.293 4.350 -0.002 0.000 0.263 134 T C 2.018 176.560 174.700 -0.262 0.000 1.040 134 T CA 1.314 63.249 62.100 -0.275 0.000 1.147 134 T CB -0.497 68.263 68.868 -0.180 0.000 0.865 134 T HN 0.192 nan 8.240 nan 0.000 0.426 135 V N 1.766 121.551 119.914 -0.215 0.000 2.252 135 V HA -0.157 3.962 4.120 -0.002 0.000 0.249 135 V C 2.477 178.459 176.094 -0.186 0.000 1.056 135 V CA 1.628 63.831 62.300 -0.162 0.000 1.022 135 V CB -0.746 30.999 31.823 -0.130 0.000 0.641 135 V HN 0.446 nan 8.190 nan 0.000 0.445 136 L N -0.600 120.458 121.223 -0.275 0.000 2.353 136 L HA -0.129 4.210 4.340 -0.002 0.000 0.220 136 L C 2.298 179.006 176.870 -0.270 0.000 1.133 136 L CA 1.443 56.122 54.840 -0.268 0.000 0.798 136 L CB -0.545 41.306 42.059 -0.347 0.000 0.922 136 L HN 0.336 nan 8.230 nan 0.000 0.445 137 T N -1.813 112.468 114.554 -0.454 0.000 3.022 137 T HA -0.018 4.331 4.350 -0.002 0.000 0.250 137 T C 1.930 176.495 174.700 -0.224 0.000 1.060 137 T CA 0.823 62.579 62.100 -0.573 0.000 1.013 137 T CB 0.164 68.555 68.868 -0.795 0.000 0.982 137 T HN 0.473 nan 8.240 nan 0.000 0.508 138 S N 1.303 116.928 115.700 -0.126 0.000 2.469 138 S HA 0.011 4.480 4.470 -0.002 0.000 0.238 138 S C 1.432 176.052 174.600 0.032 0.000 0.998 138 S CA 0.764 58.930 58.200 -0.056 0.000 0.957 138 S CB -0.297 62.868 63.200 -0.058 0.000 0.764 138 S HN 0.401 nan 8.310 nan 0.000 0.514 139 K N -0.305 120.150 120.400 0.092 0.000 2.498 139 K HA 0.263 4.582 4.320 -0.002 0.000 0.207 139 K C 0.145 176.807 176.600 0.103 0.000 1.033 139 K CA -0.279 56.062 56.287 0.089 0.000 1.138 139 K CB 0.012 32.545 32.500 0.055 0.000 0.860 139 K HN 0.259 nan 8.250 nan 0.000 0.490 140 Y N 1.913 122.165 120.300 -0.080 0.000 2.333 140 Y HA -0.182 4.367 4.550 -0.001 0.000 0.290 140 Y C 0.962 176.868 175.900 0.010 0.000 1.144 140 Y CA 0.920 58.984 58.100 -0.060 0.000 1.228 140 Y CB 0.108 38.536 38.460 -0.054 0.000 0.985 140 Y HN 0.160 nan 8.280 nan 0.000 0.542 141 R N 0.000 120.598 120.500 0.164 0.000 2.786 141 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 141 R CA 0.000 56.167 56.100 0.112 0.000 0.921 141 R CB 0.000 30.360 30.300 0.099 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535