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 1y8w_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLSPADKTNV KAAWGKVGAH AGEYGAEALE RMFLSFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKGHGK KVADALTNAV AHVDDMPNAL SALSDLHAHK LAVDPVNFKL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.311 176.300 0.018 0.000 1.140 1 M CA 0.000 55.305 55.300 0.009 0.000 0.988 1 M CB 0.000 32.602 32.600 0.004 0.000 1.302 2 L N 2.867 124.109 121.223 0.031 0.000 2.529 2 L HA 0.413 4.753 4.340 -0.001 0.000 0.287 2 L C 1.274 178.160 176.870 0.026 0.000 1.241 2 L CA 0.574 55.438 54.840 0.040 0.000 0.857 2 L CB 0.835 42.932 42.059 0.064 0.000 1.113 2 L HN 1.063 nan 8.230 nan 0.000 0.504 3 S N 1.652 117.365 115.700 0.023 0.000 2.690 3 S HA 0.418 4.887 4.470 -0.001 0.000 0.291 3 S C -1.983 172.624 174.600 0.012 0.000 1.138 3 S CA -1.406 56.802 58.200 0.014 0.000 1.013 3 S CB 1.750 64.956 63.200 0.010 0.000 1.053 3 S HN 0.382 nan 8.310 nan 0.000 0.539 4 P HA 0.014 nan 4.420 nan 0.000 0.219 4 P C 1.271 178.573 177.300 0.002 0.000 1.146 4 P CA 1.590 64.694 63.100 0.005 0.000 0.808 4 P CB -0.115 31.588 31.700 0.004 0.000 0.779 5 A N -0.448 122.374 122.820 0.003 0.000 1.878 5 A HA -0.129 4.190 4.320 -0.001 0.000 0.213 5 A C 2.024 179.608 177.584 -0.000 0.000 1.192 5 A CA 1.402 53.440 52.037 0.001 0.000 0.619 5 A CB -1.245 17.756 19.000 0.000 0.000 0.837 5 A HN 0.025 nan 8.150 nan 0.000 0.446 6 D N 0.309 120.712 120.400 0.005 0.000 2.149 6 D HA -0.182 4.457 4.640 -0.001 0.000 0.194 6 D C 1.874 178.171 176.300 -0.005 0.000 1.001 6 D CA 1.582 55.588 54.000 0.010 0.000 0.849 6 D CB -0.207 40.609 40.800 0.027 0.000 0.939 6 D HN 0.504 nan 8.370 nan 0.000 0.449 7 K N -0.033 120.362 120.400 -0.009 0.000 1.978 7 K HA -0.106 4.214 4.320 -0.001 0.000 0.214 7 K C 2.224 178.798 176.600 -0.043 0.000 1.049 7 K CA 1.655 57.921 56.287 -0.034 0.000 0.939 7 K CB -0.505 31.984 32.500 -0.017 0.000 0.721 7 K HN 0.050 nan 8.250 nan 0.000 0.441 8 T N 1.255 115.796 114.554 -0.021 0.000 2.714 8 T HA -0.218 4.132 4.350 -0.001 0.000 0.268 8 T C 1.525 176.217 174.700 -0.013 0.000 1.036 8 T CA 2.058 64.150 62.100 -0.014 0.000 1.148 8 T CB -0.473 68.392 68.868 -0.005 0.000 0.856 8 T HN 0.348 nan 8.240 nan 0.000 0.462 9 N N 0.028 118.720 118.700 -0.013 0.000 2.173 9 N HA -0.002 4.738 4.740 -0.001 0.000 0.184 9 N C 1.928 177.437 175.510 -0.002 0.000 1.025 9 N CA 0.701 53.750 53.050 -0.001 0.000 0.852 9 N CB -0.174 38.314 38.487 0.002 0.000 0.998 9 N HN 0.100 nan 8.380 nan 0.000 0.427 10 V N 2.008 121.891 119.914 -0.051 0.000 2.252 10 V HA -0.297 3.822 4.120 -0.001 0.000 0.249 10 V C 2.110 178.158 176.094 -0.078 0.000 1.056 10 V CA 1.698 63.918 62.300 -0.133 0.000 1.022 10 V CB -0.460 31.131 31.823 -0.385 0.000 0.641 10 V HN 0.304 nan 8.190 nan 0.000 0.445 11 K N 0.040 120.392 120.400 -0.080 0.000 2.032 11 K HA -0.154 4.165 4.320 -0.001 0.000 0.209 11 K C 2.218 178.843 176.600 0.041 0.000 1.048 11 K CA 1.657 57.930 56.287 -0.023 0.000 0.927 11 K CB -0.397 32.084 32.500 -0.032 0.000 0.712 11 K HN 0.504 nan 8.250 nan 0.000 0.441 12 A N 0.991 123.830 122.820 0.032 0.000 2.016 12 A HA 0.082 4.402 4.320 -0.001 0.000 0.217 12 A C 2.221 179.841 177.584 0.060 0.000 1.162 12 A CA 1.287 53.347 52.037 0.039 0.000 0.662 12 A CB -0.260 18.756 19.000 0.026 0.000 0.812 12 A HN 0.308 nan 8.150 nan 0.000 0.450 13 A N -1.192 121.681 122.820 0.087 0.000 1.840 13 A HA -0.107 4.213 4.320 -0.001 0.000 0.214 13 A C 2.109 179.784 177.584 0.151 0.000 1.198 13 A CA 1.101 53.213 52.037 0.124 0.000 0.608 13 A CB -0.940 18.161 19.000 0.168 0.000 0.839 13 A HN 0.758 nan 8.150 nan 0.000 0.443 14 W N 0.816 122.106 121.300 -0.017 0.000 2.350 14 W HA -0.144 4.515 4.660 -0.000 0.000 0.289 14 W C 2.093 178.606 176.519 -0.010 0.000 1.215 14 W CA 1.304 58.642 57.345 -0.012 0.000 1.236 14 W CB -0.256 29.169 29.460 -0.059 0.000 1.130 14 W HN 0.432 nan 8.180 nan 0.000 0.541 15 G N 0.219 109.088 108.800 0.116 0.000 2.498 15 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.219 15 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.219 15 G C 1.612 176.501 174.900 -0.018 0.000 1.119 15 G CA 0.570 45.695 45.100 0.041 0.000 0.766 15 G HN 0.049 nan 8.290 nan 0.000 0.552 16 K N 0.037 120.416 120.400 -0.034 0.000 2.211 16 K HA 0.150 4.469 4.320 -0.001 0.000 0.201 16 K C 2.629 179.160 176.600 -0.116 0.000 1.052 16 K CA 0.214 56.473 56.287 -0.047 0.000 0.973 16 K CB -0.403 32.090 32.500 -0.013 0.000 0.766 16 K HN 0.231 nan 8.250 nan 0.000 0.466 17 V N 0.799 120.575 119.914 -0.230 0.000 2.220 17 V HA -0.282 3.838 4.120 -0.001 0.000 0.250 17 V C 1.834 177.727 176.094 -0.334 0.000 1.056 17 V CA 2.293 64.338 62.300 -0.425 0.000 1.016 17 V CB -1.207 30.060 31.823 -0.926 0.000 0.639 17 V HN 0.635 nan 8.190 nan 0.000 0.446 18 G N -0.510 108.121 108.800 -0.283 0.000 2.543 18 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.286 18 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.286 18 G C 0.970 175.762 174.900 -0.181 0.000 1.153 18 G CA 0.699 45.709 45.100 -0.149 0.000 0.968 18 G HN 1.281 nan 8.290 nan 0.000 0.544 19 A N -1.122 121.594 122.820 -0.173 0.000 2.021 19 A HA 0.222 4.541 4.320 -0.001 0.000 0.216 19 A C 1.610 178.977 177.584 -0.362 0.000 1.163 19 A CA 1.656 53.541 52.037 -0.254 0.000 0.676 19 A CB -0.445 18.377 19.000 -0.296 0.000 0.818 19 A HN 0.756 nan 8.150 nan 0.000 0.453 20 H N -0.096 118.734 119.070 -0.401 0.000 2.611 20 H HA 0.222 4.777 4.556 -0.001 0.000 0.283 20 H C 1.862 176.643 175.328 -0.911 0.000 1.075 20 H CA 0.528 56.215 56.048 -0.603 0.000 1.184 20 H CB -0.105 29.228 29.762 -0.715 0.000 1.294 20 H HN 0.576 nan 8.280 nan 0.000 0.619 21 A N 0.603 123.120 122.820 -0.506 0.000 1.903 21 A HA 0.024 4.343 4.320 -0.001 0.000 0.213 21 A C 2.735 180.227 177.584 -0.153 0.000 1.185 21 A CA 0.945 52.740 52.037 -0.404 0.000 0.628 21 A CB -0.748 18.118 19.000 -0.223 0.000 0.830 21 A HN 0.449 nan 8.150 nan 0.000 0.446 22 G N -0.192 108.546 108.800 -0.105 0.000 2.476 22 G HA2 -0.314 3.646 3.960 -0.001 0.000 0.218 22 G HA3 -0.314 3.646 3.960 -0.001 0.000 0.218 22 G C 1.398 176.289 174.900 -0.017 0.000 1.164 22 G CA 1.273 46.354 45.100 -0.032 0.000 0.768 22 G HN 0.629 nan 8.290 nan 0.000 0.560 23 E N -0.663 119.501 120.200 -0.060 0.000 2.055 23 E HA -0.252 4.098 4.350 -0.001 0.000 0.209 23 E C 2.331 179.017 176.600 0.143 0.000 1.036 23 E CA 1.723 58.135 56.400 0.020 0.000 0.849 23 E CB -0.239 29.449 29.700 -0.019 0.000 0.767 23 E HN 0.509 nan 8.360 nan 0.000 0.461 24 Y N -0.389 119.814 120.300 -0.162 0.000 2.145 24 Y HA -0.046 4.504 4.550 -0.001 0.000 0.286 24 Y C 2.507 178.373 175.900 -0.058 0.000 1.145 24 Y CA 1.096 59.094 58.100 -0.169 0.000 1.148 24 Y CB -1.379 36.937 38.460 -0.239 0.000 0.981 24 Y HN 0.185 nan 8.280 nan 0.000 0.507 25 G N -0.440 108.450 108.800 0.151 0.000 2.450 25 G HA2 -0.193 3.766 3.960 -0.001 0.000 0.220 25 G HA3 -0.193 3.766 3.960 -0.001 0.000 0.220 25 G C 1.889 176.828 174.900 0.064 0.000 1.130 25 G CA 1.226 46.392 45.100 0.111 0.000 0.760 25 G HN 0.484 nan 8.290 nan 0.000 0.557 26 A N 0.503 123.363 122.820 0.067 0.000 1.898 26 A HA 0.124 4.443 4.320 -0.001 0.000 0.214 26 A C 2.111 179.733 177.584 0.064 0.000 1.183 26 A CA 1.681 53.759 52.037 0.068 0.000 0.622 26 A CB -0.368 18.671 19.000 0.066 0.000 0.824 26 A HN 0.438 nan 8.150 nan 0.000 0.444 27 E N 0.136 120.375 120.200 0.064 0.000 2.204 27 E HA -0.119 4.230 4.350 -0.001 0.000 0.195 27 E C 1.958 178.563 176.600 0.007 0.000 0.990 27 E CA 0.966 57.396 56.400 0.050 0.000 0.821 27 E CB -0.194 29.538 29.700 0.053 0.000 0.750 27 E HN 0.536 nan 8.360 nan 0.000 0.477 28 A N 1.014 123.833 122.820 -0.002 0.000 1.872 28 A HA -0.091 4.228 4.320 -0.001 0.000 0.214 28 A C 2.175 179.698 177.584 -0.103 0.000 1.187 28 A CA 0.831 52.844 52.037 -0.038 0.000 0.614 28 A CB -0.637 18.360 19.000 -0.004 0.000 0.826 28 A HN 0.302 nan 8.150 nan 0.000 0.442 29 L N -0.610 120.547 121.223 -0.110 0.000 2.043 29 L HA -0.257 4.082 4.340 -0.001 0.000 0.212 29 L C 2.713 179.311 176.870 -0.453 0.000 1.075 29 L CA 2.044 56.703 54.840 -0.301 0.000 0.752 29 L CB -0.429 41.590 42.059 -0.067 0.000 0.891 29 L HN 0.599 nan 8.230 nan 0.000 0.432 30 E N 0.092 120.256 120.200 -0.060 0.000 2.110 30 E HA -0.223 4.126 4.350 -0.001 0.000 0.193 30 E C 2.324 178.925 176.600 0.002 0.000 0.988 30 E CA 0.955 57.412 56.400 0.095 0.000 0.804 30 E CB 0.122 29.902 29.700 0.135 0.000 0.745 30 E HN 0.388 nan 8.360 nan 0.000 0.458 31 R N -0.162 120.303 120.500 -0.058 0.000 2.148 31 R HA -0.058 4.282 4.340 -0.001 0.000 0.227 31 R C 2.394 178.647 176.300 -0.079 0.000 1.103 31 R CA 1.235 57.296 56.100 -0.064 0.000 0.983 31 R CB -0.180 30.077 30.300 -0.071 0.000 0.874 31 R HN 0.312 nan 8.270 nan 0.000 0.451 32 M N -0.163 119.353 119.600 -0.140 0.000 2.236 32 M HA -0.073 4.406 4.480 -0.001 0.000 0.266 32 M C 1.036 177.319 176.300 -0.029 0.000 1.070 32 M CA 1.538 56.801 55.300 -0.060 0.000 1.137 32 M CB 0.145 32.599 32.600 -0.244 0.000 1.378 32 M HN -0.005 nan 8.290 nan 0.000 0.426 33 F N 0.624 120.616 119.950 0.070 0.000 2.128 33 F HA -0.102 4.425 4.527 -0.001 0.000 0.295 33 F C 2.046 177.857 175.800 0.018 0.000 1.100 33 F CA 1.192 59.226 58.000 0.057 0.000 1.260 33 F CB -1.033 37.983 39.000 0.027 0.000 1.009 33 F HN 0.083 nan 8.300 nan 0.000 0.476 34 L N -1.143 120.160 121.223 0.132 0.000 2.156 34 L HA -0.154 4.185 4.340 -0.001 0.000 0.208 34 L C 2.248 179.064 176.870 -0.091 0.000 1.095 34 L CA 1.159 56.015 54.840 0.025 0.000 0.770 34 L CB -0.635 41.419 42.059 -0.010 0.000 0.914 34 L HN 0.064 nan 8.230 nan 0.000 0.439 35 S N -0.949 114.612 115.700 -0.232 0.000 2.458 35 S HA 0.090 4.559 4.470 -0.001 0.000 0.223 35 S C 0.224 174.336 174.600 -0.814 0.000 1.019 35 S CA 0.535 58.374 58.200 -0.601 0.000 0.937 35 S CB 0.157 62.829 63.200 -0.880 0.000 0.788 35 S HN 0.207 nan 8.310 nan 0.000 0.511 36 F N 0.430 120.430 119.950 0.084 0.000 2.708 36 F HA 0.394 4.921 4.527 -0.001 0.000 0.344 36 F C -2.459 173.424 175.800 0.139 0.000 1.447 36 F CA -2.505 55.552 58.000 0.095 0.000 1.140 36 F CB 0.831 39.882 39.000 0.083 0.000 1.657 36 F HN -0.095 nan 8.300 nan 0.000 0.598 37 P HA -0.209 nan 4.420 nan 0.000 0.217 37 P C 1.840 179.276 177.300 0.226 0.000 1.148 37 P CA 2.112 65.340 63.100 0.213 0.000 0.834 37 P CB -0.137 31.641 31.700 0.129 0.000 0.783 38 T N -2.805 111.881 114.554 0.220 0.000 2.721 38 T HA -0.243 4.106 4.350 -0.001 0.000 0.268 38 T C 1.706 176.547 174.700 0.236 0.000 1.038 38 T CA 2.329 64.537 62.100 0.181 0.000 1.145 38 T CB -2.103 66.867 68.868 0.169 0.000 0.858 38 T HN 0.277 nan 8.240 nan 0.000 0.459 39 T N 0.436 115.197 114.554 0.346 0.000 3.025 39 T HA 0.001 4.350 4.350 -0.001 0.000 0.270 39 T C 1.646 176.702 174.700 0.594 0.000 1.126 39 T CA 0.743 63.135 62.100 0.486 0.000 1.105 39 T CB -0.530 68.605 68.868 0.444 0.000 0.884 39 T HN 0.552 nan 8.240 nan 0.000 0.522 40 K N 1.412 122.062 120.400 0.417 0.000 2.365 40 K HA -0.035 4.285 4.320 -0.001 0.000 0.199 40 K C 2.576 179.291 176.600 0.191 0.000 1.045 40 K CA 1.377 57.828 56.287 0.273 0.000 0.962 40 K CB -0.562 31.980 32.500 0.070 0.000 0.759 40 K HN 0.669 nan 8.250 nan 0.000 0.469 41 T N -0.871 113.735 114.554 0.087 0.000 2.778 41 T HA -0.212 4.138 4.350 -0.001 0.000 0.269 41 T C 1.591 176.151 174.700 -0.233 0.000 1.050 41 T CA 1.138 63.160 62.100 -0.130 0.000 1.137 41 T CB -0.456 68.236 68.868 -0.293 0.000 0.860 41 T HN 0.225 nan 8.240 nan 0.000 0.468 42 Y N 0.048 120.354 120.300 0.010 0.000 2.546 42 Y HA 0.399 4.949 4.550 -0.001 0.000 0.287 42 Y C 0.671 176.284 175.900 -0.479 0.000 1.158 42 Y CA -0.684 57.280 58.100 -0.227 0.000 1.307 42 Y CB -0.070 38.211 38.460 -0.299 0.000 1.036 42 Y HN 0.237 nan 8.280 nan 0.000 0.532 43 F N 0.840 120.806 119.950 0.026 0.000 2.739 43 F HA 0.322 4.849 4.527 -0.001 0.000 0.345 43 F C -1.645 174.107 175.800 -0.081 0.000 1.373 43 F CA -2.106 55.767 58.000 -0.211 0.000 1.160 43 F CB 0.538 39.285 39.000 -0.420 0.000 1.137 43 F HN -0.092 nan 8.300 nan 0.000 0.524 44 P HA -0.195 nan 4.420 nan 0.000 0.221 44 P C 1.062 178.499 177.300 0.229 0.000 1.150 44 P CA 1.608 64.800 63.100 0.154 0.000 0.800 44 P CB -0.074 31.672 31.700 0.076 0.000 0.787 45 H N -2.948 116.152 119.070 0.050 0.000 2.539 45 H HA 0.225 4.780 4.556 -0.001 0.000 0.267 45 H C 0.301 175.853 175.328 0.374 0.000 0.982 45 H CA -0.818 55.319 56.048 0.150 0.000 1.146 45 H CB -0.968 28.873 29.762 0.132 0.000 1.382 45 H HN 0.010 nan 8.280 nan 0.000 0.577 46 F N 1.764 121.620 119.950 -0.157 0.000 2.408 46 F HA 0.257 4.783 4.527 -0.001 0.000 0.325 46 F C 0.536 176.267 175.800 -0.116 0.000 1.082 46 F CA -1.822 56.071 58.000 -0.179 0.000 1.032 46 F CB 1.136 40.000 39.000 -0.225 0.000 1.259 46 F HN 0.001 nan 8.300 nan 0.000 0.503 47 D N 1.989 122.406 120.400 0.028 0.000 2.428 47 D HA 0.237 4.877 4.640 -0.001 0.000 0.221 47 D C 0.027 176.303 176.300 -0.041 0.000 1.123 47 D CA -0.024 53.965 54.000 -0.019 0.000 0.869 47 D CB 0.250 41.020 40.800 -0.050 0.000 1.032 47 D HN 0.435 nan 8.370 nan 0.000 0.506 48 L N 2.736 123.924 121.223 -0.059 0.000 2.688 48 L HA 0.127 4.466 4.340 -0.001 0.000 0.234 48 L C 1.111 177.965 176.870 -0.026 0.000 1.192 48 L CA -0.376 54.397 54.840 -0.113 0.000 0.984 48 L CB -0.445 41.452 42.059 -0.270 0.000 1.232 48 L HN 0.308 nan 8.230 nan 0.000 0.465 49 S N -1.310 114.386 115.700 -0.007 0.000 2.572 49 S HA -0.022 4.447 4.470 -0.001 0.000 0.279 49 S C 0.226 174.863 174.600 0.063 0.000 1.341 49 S CA -0.466 57.751 58.200 0.028 0.000 1.043 49 S CB 0.402 63.606 63.200 0.006 0.000 0.887 49 S HN 0.407 nan 8.310 nan 0.000 0.516 50 H N 1.971 121.048 119.070 0.012 0.000 3.145 50 H HA 0.356 4.911 4.556 -0.001 0.000 0.288 50 H C 1.454 176.790 175.328 0.014 0.000 0.969 50 H CA 1.270 57.330 56.048 0.020 0.000 1.444 50 H CB -0.495 29.277 29.762 0.017 0.000 1.500 50 H HN 1.212 nan 8.280 nan 0.000 0.552 51 G N 3.011 111.616 108.800 -0.325 0.000 2.201 51 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.212 51 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.212 51 G C 0.498 175.304 174.900 -0.157 0.000 0.994 51 G CA 0.243 45.126 45.100 -0.360 0.000 0.644 51 G HN 1.047 nan 8.290 nan 0.000 0.508 52 S N 0.416 116.058 115.700 -0.097 0.000 2.558 52 S HA 0.490 4.960 4.470 -0.001 0.000 0.287 52 S C 1.811 176.365 174.600 -0.076 0.000 1.321 52 S CA 0.833 58.986 58.200 -0.078 0.000 1.048 52 S CB 1.268 64.429 63.200 -0.065 0.000 0.844 52 S HN 1.767 nan 8.310 nan 0.000 0.512 53 A N 3.410 126.177 122.820 -0.087 0.000 1.975 53 A HA 0.046 4.365 4.320 -0.001 0.000 0.215 53 A C 2.244 179.759 177.584 -0.115 0.000 1.170 53 A CA 0.930 52.917 52.037 -0.082 0.000 0.656 53 A CB -0.650 18.305 19.000 -0.075 0.000 0.821 53 A HN 0.944 nan 8.150 nan 0.000 0.449 54 Q N -0.285 119.402 119.800 -0.189 0.000 1.993 54 Q HA -0.145 4.194 4.340 -0.001 0.000 0.202 54 Q C 2.180 178.001 176.000 -0.299 0.000 0.984 54 Q CA 1.953 57.536 55.803 -0.366 0.000 0.837 54 Q CB -0.351 28.031 28.738 -0.594 0.000 0.902 54 Q HN 0.457 nan 8.270 nan 0.000 0.423 55 V N 1.581 121.400 119.914 -0.159 0.000 2.219 55 V HA -0.339 3.780 4.120 -0.001 0.000 0.248 55 V C 2.289 178.440 176.094 0.095 0.000 1.053 55 V CA 1.876 64.208 62.300 0.053 0.000 1.009 55 V CB -0.612 31.274 31.823 0.104 0.000 0.636 55 V HN 0.352 nan 8.190 nan 0.000 0.445 56 K N 0.067 120.488 120.400 0.035 0.000 2.077 56 K HA -0.240 4.079 4.320 -0.001 0.000 0.213 56 K C 2.112 178.735 176.600 0.040 0.000 1.051 56 K CA 1.963 58.269 56.287 0.032 0.000 0.929 56 K CB -0.963 31.536 32.500 -0.002 0.000 0.715 56 K HN 0.617 nan 8.250 nan 0.000 0.451 57 G N -0.346 108.470 108.800 0.027 0.000 2.511 57 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.217 57 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.217 57 G C 1.352 176.325 174.900 0.121 0.000 1.133 57 G CA 0.679 45.803 45.100 0.041 0.000 0.792 57 G HN 0.352 nan 8.290 nan 0.000 0.539 58 H N 0.876 119.968 119.070 0.037 0.000 2.372 58 H HA 0.059 4.614 4.556 -0.001 0.000 0.301 58 H C 2.666 178.080 175.328 0.143 0.000 1.065 58 H CA 1.493 57.626 56.048 0.141 0.000 1.364 58 H CB -0.532 29.384 29.762 0.257 0.000 1.406 58 H HN 0.177 nan 8.280 nan 0.000 0.521 59 G N 0.156 108.992 108.800 0.059 0.000 2.479 59 G HA2 -0.314 3.645 3.960 -0.001 0.000 0.220 59 G HA3 -0.314 3.645 3.960 -0.001 0.000 0.220 59 G C 1.748 176.654 174.900 0.010 0.000 1.115 59 G CA 1.019 46.121 45.100 0.003 0.000 0.757 59 G HN 0.466 nan 8.290 nan 0.000 0.560 60 K N 0.570 120.986 120.400 0.026 0.000 2.116 60 K HA 0.098 4.417 4.320 -0.001 0.000 0.203 60 K C 2.277 178.902 176.600 0.040 0.000 1.052 60 K CA 0.940 57.246 56.287 0.031 0.000 0.952 60 K CB -0.120 32.396 32.500 0.026 0.000 0.729 60 K HN 0.189 nan 8.250 nan 0.000 0.446 61 K N -0.059 120.361 120.400 0.033 0.000 2.217 61 K HA -0.020 4.299 4.320 -0.001 0.000 0.202 61 K C 1.817 178.433 176.600 0.027 0.000 1.051 61 K CA 0.847 57.167 56.287 0.055 0.000 0.952 61 K CB 0.212 32.791 32.500 0.132 0.000 0.736 61 K HN -0.028 nan 8.250 nan 0.000 0.453 62 V N 1.091 120.976 119.914 -0.048 0.000 2.331 62 V HA -0.139 3.980 4.120 -0.001 0.000 0.242 62 V C 2.255 178.394 176.094 0.075 0.000 1.034 62 V CA 1.790 64.083 62.300 -0.012 0.000 1.027 62 V CB -0.358 31.415 31.823 -0.082 0.000 0.667 62 V HN 0.294 nan 8.190 nan 0.000 0.457 63 A N -0.108 122.783 122.820 0.118 0.000 1.958 63 A HA -0.307 4.012 4.320 -0.001 0.000 0.221 63 A C 1.929 179.663 177.584 0.250 0.000 1.178 63 A CA 2.346 54.539 52.037 0.260 0.000 0.642 63 A CB -0.624 18.503 19.000 0.213 0.000 0.816 63 A HN 0.576 nan 8.150 nan 0.000 0.453 64 D N -0.227 120.259 120.400 0.144 0.000 2.077 64 D HA -0.002 4.637 4.640 -0.001 0.000 0.196 64 D C 2.383 178.731 176.300 0.081 0.000 0.986 64 D CA 1.622 55.692 54.000 0.118 0.000 0.829 64 D CB -0.703 40.147 40.800 0.082 0.000 0.983 64 D HN 0.373 nan 8.370 nan 0.000 0.453 65 A N 1.065 123.925 122.820 0.067 0.000 1.958 65 A HA -0.208 4.111 4.320 -0.001 0.000 0.221 65 A C 2.442 180.025 177.584 -0.000 0.000 1.178 65 A CA 1.249 53.313 52.037 0.045 0.000 0.642 65 A CB -0.929 18.109 19.000 0.063 0.000 0.816 65 A HN 0.241 nan 8.150 nan 0.000 0.453 66 L N -1.190 120.019 121.223 -0.024 0.000 1.994 66 L HA -0.190 4.149 4.340 -0.001 0.000 0.208 66 L C 2.836 179.560 176.870 -0.243 0.000 1.071 66 L CA 1.984 56.726 54.840 -0.163 0.000 0.745 66 L CB -1.167 40.694 42.059 -0.330 0.000 0.892 66 L HN 0.365 nan 8.230 nan 0.000 0.431 67 T N -0.581 113.883 114.554 -0.150 0.000 2.721 67 T HA -0.253 4.096 4.350 -0.001 0.000 0.268 67 T C 1.641 176.286 174.700 -0.092 0.000 1.038 67 T CA 2.051 64.100 62.100 -0.085 0.000 1.145 67 T CB -0.361 68.611 68.868 0.173 0.000 0.858 67 T HN 0.307 nan 8.240 nan 0.000 0.459 68 N N 0.715 119.384 118.700 -0.052 0.000 2.171 68 N HA 0.057 4.796 4.740 -0.001 0.000 0.184 68 N C 1.963 177.446 175.510 -0.045 0.000 1.021 68 N CA 1.125 54.138 53.050 -0.061 0.000 0.854 68 N CB -0.384 38.102 38.487 -0.003 0.000 0.994 68 N HN 0.331 nan 8.380 nan 0.000 0.426 69 A N -0.008 122.813 122.820 0.000 0.000 1.940 69 A HA -0.106 4.214 4.320 -0.001 0.000 0.219 69 A C 2.322 179.971 177.584 0.108 0.000 1.176 69 A CA 1.545 53.627 52.037 0.075 0.000 0.631 69 A CB -0.914 18.124 19.000 0.063 0.000 0.814 69 A HN 0.183 nan 8.150 nan 0.000 0.446 70 V N -0.203 119.702 119.914 -0.016 0.000 2.261 70 V HA -0.254 3.865 4.120 -0.001 0.000 0.246 70 V C 3.068 179.101 176.094 -0.102 0.000 1.047 70 V CA 1.955 64.162 62.300 -0.155 0.000 1.015 70 V CB -1.321 30.323 31.823 -0.298 0.000 0.642 70 V HN 0.621 nan 8.190 nan 0.000 0.446 71 A N -1.079 121.653 122.820 -0.146 0.000 2.042 71 A HA -0.238 4.081 4.320 -0.001 0.000 0.222 71 A C 1.569 179.005 177.584 -0.247 0.000 1.167 71 A CA 1.856 53.755 52.037 -0.229 0.000 0.649 71 A CB -0.584 18.207 19.000 -0.347 0.000 0.809 71 A HN 0.712 nan 8.150 nan 0.000 0.457 72 H N -1.288 117.787 119.070 0.009 0.000 2.505 72 H HA 0.310 4.865 4.556 -0.001 0.000 0.260 72 H C 1.335 176.678 175.328 0.025 0.000 1.232 72 H CA -0.387 55.669 56.048 0.014 0.000 0.991 72 H CB -0.012 29.757 29.762 0.013 0.000 1.729 72 H HN 0.144 nan 8.280 nan 0.000 0.561 73 V N 0.500 120.484 119.914 0.117 0.000 2.370 73 V HA -0.242 3.878 4.120 -0.001 0.000 0.252 73 V C 1.340 177.485 176.094 0.085 0.000 1.068 73 V CA 2.182 64.539 62.300 0.095 0.000 1.061 73 V CB 0.152 31.996 31.823 0.035 0.000 0.656 73 V HN 0.532 nan 8.190 nan 0.000 0.455 74 D N -1.111 119.333 120.400 0.073 0.000 2.328 74 D HA 0.039 4.679 4.640 -0.001 0.000 0.221 74 D C 0.298 176.614 176.300 0.028 0.000 1.072 74 D CA 0.448 54.475 54.000 0.044 0.000 0.850 74 D CB 0.394 41.214 40.800 0.033 0.000 0.922 74 D HN 0.460 nan 8.370 nan 0.000 0.516 75 D N -0.179 120.244 120.400 0.038 0.000 3.007 75 D HA 0.150 4.789 4.640 -0.001 0.000 0.363 75 D C 1.444 177.752 176.300 0.014 0.000 1.474 75 D CA -0.101 53.899 54.000 0.001 0.000 0.767 75 D CB 0.203 40.970 40.800 -0.054 0.000 1.227 75 D HN -0.159 nan 8.370 nan 0.000 0.471 76 M N 0.038 119.656 119.600 0.031 0.000 2.080 76 M HA -0.043 4.436 4.480 -0.001 0.000 0.260 76 M C -0.786 175.506 176.300 -0.013 0.000 1.068 76 M CA 1.792 57.105 55.300 0.022 0.000 1.109 76 M CB -1.099 31.506 32.600 0.008 0.000 1.342 76 M HN 0.066 nan 8.290 nan 0.000 0.405 77 P HA -0.179 nan 4.420 nan 0.000 0.218 77 P C 0.683 177.961 177.300 -0.036 0.000 1.152 77 P CA 1.390 64.463 63.100 -0.045 0.000 0.857 77 P CB -0.199 31.475 31.700 -0.044 0.000 0.787 78 N N -1.630 117.052 118.700 -0.030 0.000 2.436 78 N HA 0.054 4.793 4.740 -0.001 0.000 0.178 78 N C 1.738 177.236 175.510 -0.020 0.000 1.026 78 N CA 0.874 53.905 53.050 -0.031 0.000 0.880 78 N CB -0.566 37.894 38.487 -0.044 0.000 1.061 78 N HN -0.005 nan 8.380 nan 0.000 0.434 79 A N 2.258 125.070 122.820 -0.015 0.000 1.869 79 A HA -0.114 4.205 4.320 -0.001 0.000 0.218 79 A C 1.825 179.441 177.584 0.053 0.000 1.203 79 A CA 1.289 53.347 52.037 0.036 0.000 0.638 79 A CB -1.007 18.069 19.000 0.126 0.000 0.831 79 A HN 0.234 nan 8.150 nan 0.000 0.450 80 L N 0.231 121.474 121.223 0.033 0.000 2.718 80 L HA 0.072 4.411 4.340 -0.001 0.000 0.242 80 L C 2.087 178.972 176.870 0.024 0.000 1.203 80 L CA 0.195 55.053 54.840 0.029 0.000 1.011 80 L CB -0.287 41.773 42.059 0.000 0.000 1.250 80 L HN 0.427 nan 8.230 nan 0.000 0.437 81 S N 0.747 116.457 115.700 0.018 0.000 2.368 81 S HA -0.193 4.276 4.470 -0.001 0.000 0.225 81 S C 2.242 176.861 174.600 0.031 0.000 1.030 81 S CA 1.506 59.713 58.200 0.012 0.000 0.999 81 S CB 0.136 63.337 63.200 0.003 0.000 0.844 81 S HN 0.596 nan 8.310 nan 0.000 0.459 82 A N 1.273 124.117 122.820 0.039 0.000 1.978 82 A HA 0.013 4.332 4.320 -0.001 0.000 0.220 82 A C 2.110 179.737 177.584 0.073 0.000 1.170 82 A CA 1.201 53.264 52.037 0.044 0.000 0.636 82 A CB -0.643 18.382 19.000 0.043 0.000 0.810 82 A HN 0.568 nan 8.150 nan 0.000 0.448 83 L N -1.083 120.204 121.223 0.107 0.000 2.156 83 L HA -0.102 4.237 4.340 -0.001 0.000 0.208 83 L C 2.825 179.847 176.870 0.253 0.000 1.095 83 L CA 1.319 56.285 54.840 0.210 0.000 0.770 83 L CB -0.498 41.694 42.059 0.223 0.000 0.914 83 L HN 0.468 nan 8.230 nan 0.000 0.439 84 S N -0.175 115.594 115.700 0.116 0.000 2.348 84 S HA -0.187 4.282 4.470 -0.001 0.000 0.221 84 S C 1.567 176.228 174.600 0.102 0.000 1.033 84 S CA 1.383 59.623 58.200 0.065 0.000 1.010 84 S CB -0.101 63.087 63.200 -0.019 0.000 0.891 84 S HN 0.416 nan 8.310 nan 0.000 0.442 85 D N 1.097 121.567 120.400 0.117 0.000 2.106 85 D HA -0.131 4.508 4.640 -0.001 0.000 0.191 85 D C 2.016 178.402 176.300 0.143 0.000 0.997 85 D CA 1.014 55.131 54.000 0.195 0.000 0.834 85 D CB -0.535 40.323 40.800 0.096 0.000 0.956 85 D HN 0.312 nan 8.370 nan 0.000 0.448 86 L N 0.234 121.495 121.223 0.063 0.000 1.970 86 L HA -0.236 4.103 4.340 -0.001 0.000 0.212 86 L C 2.375 179.203 176.870 -0.070 0.000 1.071 86 L CA 1.729 56.541 54.840 -0.047 0.000 0.751 86 L CB -0.263 41.697 42.059 -0.164 0.000 0.889 86 L HN 0.110 nan 8.230 nan 0.000 0.432 87 H N -1.615 117.511 119.070 0.093 0.000 2.462 87 H HA 0.029 4.584 4.556 -0.001 0.000 0.292 87 H C 1.840 177.225 175.328 0.094 0.000 1.049 87 H CA 0.992 57.110 56.048 0.116 0.000 1.334 87 H CB -0.022 29.883 29.762 0.237 0.000 1.404 87 H HN 0.462 nan 8.280 nan 0.000 0.544 88 A N -0.367 122.550 122.820 0.162 0.000 1.909 88 A HA 0.009 4.329 4.320 -0.001 0.000 0.210 88 A C 1.621 179.241 177.584 0.060 0.000 1.273 88 A CA 0.626 52.711 52.037 0.080 0.000 0.654 88 A CB -0.446 18.545 19.000 -0.016 0.000 0.945 88 A HN 0.347 nan 8.150 nan 0.000 0.471 89 H N -0.281 118.806 119.070 0.029 0.000 2.300 89 H HA -0.031 4.524 4.556 -0.001 0.000 0.302 89 H C 2.190 177.529 175.328 0.018 0.000 1.049 89 H CA 2.151 58.212 56.048 0.020 0.000 1.254 89 H CB -0.033 29.732 29.762 0.005 0.000 1.396 89 H HN 0.386 nan 8.280 nan 0.000 0.518 90 K N 0.323 120.824 120.400 0.168 0.000 2.009 90 K HA -0.135 4.185 4.320 -0.001 0.000 0.210 90 K C 1.896 178.521 176.600 0.042 0.000 1.049 90 K CA 1.743 58.071 56.287 0.068 0.000 0.929 90 K CB -0.138 32.369 32.500 0.012 0.000 0.714 90 K HN 0.217 nan 8.250 nan 0.000 0.440 91 L N -0.091 121.153 121.223 0.034 0.000 2.416 91 L HA 0.200 4.540 4.340 -0.001 0.000 0.216 91 L C 0.436 177.373 176.870 0.111 0.000 1.098 91 L CA 0.227 55.092 54.840 0.042 0.000 0.840 91 L CB 0.027 42.075 42.059 -0.018 0.000 0.981 91 L HN 0.287 nan 8.230 nan 0.000 0.462 92 A N 0.974 123.861 122.820 0.112 0.000 2.091 92 A HA -0.151 4.169 4.320 -0.001 0.000 0.270 92 A C 0.078 177.771 177.584 0.182 0.000 1.368 92 A CA 0.110 52.230 52.037 0.137 0.000 0.745 92 A CB -2.019 17.052 19.000 0.118 0.000 1.173 92 A HN 0.072 nan 8.150 nan 0.000 0.322 93 V N 3.311 123.295 119.914 0.116 0.000 2.461 93 V HA 0.217 4.336 4.120 -0.001 0.000 0.275 93 V C 0.851 177.026 176.094 0.134 0.000 1.047 93 V CA -0.279 61.975 62.300 -0.077 0.000 0.955 93 V CB 1.523 33.213 31.823 -0.222 0.000 0.988 93 V HN 0.765 nan 8.190 nan 0.000 0.471 94 D N 6.848 127.347 120.400 0.165 0.000 2.383 94 D HA 0.126 4.765 4.640 -0.001 0.000 0.252 94 D C -1.487 174.934 176.300 0.202 0.000 1.166 94 D CA -1.572 52.538 54.000 0.183 0.000 0.879 94 D CB 2.098 43.011 40.800 0.190 0.000 1.164 94 D HN 0.220 nan 8.370 nan 0.000 0.462 95 P HA -0.236 nan 4.420 nan 0.000 0.218 95 P C 1.644 179.068 177.300 0.206 0.000 1.154 95 P CA 1.565 64.819 63.100 0.257 0.000 0.872 95 P CB -0.059 31.704 31.700 0.105 0.000 0.790 96 V N -2.053 117.922 119.914 0.103 0.000 2.439 96 V HA -0.347 3.772 4.120 -0.001 0.000 0.253 96 V C 1.628 177.730 176.094 0.013 0.000 1.074 96 V CA 2.468 64.791 62.300 0.038 0.000 1.076 96 V CB -2.183 29.646 31.823 0.010 0.000 0.664 96 V HN 0.110 nan 8.190 nan 0.000 0.461 97 N N 0.188 118.904 118.700 0.026 0.000 2.309 97 N HA -0.002 4.738 4.740 -0.001 0.000 0.182 97 N C 1.483 176.880 175.510 -0.189 0.000 1.018 97 N CA 1.594 54.585 53.050 -0.098 0.000 0.876 97 N CB -0.373 38.024 38.487 -0.149 0.000 0.972 97 N HN 0.558 nan 8.380 nan 0.000 0.434 98 F N 1.219 121.129 119.950 -0.067 0.000 2.293 98 F HA 0.090 4.617 4.527 -0.000 0.000 0.297 98 F C 2.065 177.830 175.800 -0.058 0.000 1.089 98 F CA 0.714 58.671 58.000 -0.072 0.000 1.377 98 F CB 0.006 38.954 39.000 -0.086 0.000 1.051 98 F HN -0.107 nan 8.300 nan 0.000 0.511 99 K N 0.265 120.733 120.400 0.113 0.000 2.147 99 K HA -0.135 4.184 4.320 -0.001 0.000 0.205 99 K C 1.918 178.519 176.600 0.001 0.000 1.049 99 K CA 1.154 57.467 56.287 0.043 0.000 0.936 99 K CB -0.307 32.193 32.500 0.000 0.000 0.722 99 K HN 0.326 nan 8.250 nan 0.000 0.446 100 L N 0.203 121.372 121.223 -0.090 0.000 2.068 100 L HA -0.140 4.199 4.340 -0.001 0.000 0.204 100 L C 2.368 179.235 176.870 -0.005 0.000 1.076 100 L CA 0.371 55.103 54.840 -0.179 0.000 0.753 100 L CB -0.437 41.366 42.059 -0.426 0.000 0.910 100 L HN 0.125 nan 8.230 nan 0.000 0.439 101 L N -0.250 120.948 121.223 -0.041 0.000 2.046 101 L HA -0.170 4.170 4.340 -0.001 0.000 0.208 101 L C 2.581 179.471 176.870 0.034 0.000 1.077 101 L CA 1.802 56.626 54.840 -0.027 0.000 0.747 101 L CB -0.577 41.423 42.059 -0.098 0.000 0.896 101 L HN 0.117 nan 8.230 nan 0.000 0.432 102 S N -1.162 114.577 115.700 0.064 0.000 2.370 102 S HA -0.299 4.171 4.470 -0.001 0.000 0.226 102 S C 1.960 176.647 174.600 0.145 0.000 1.033 102 S CA 1.542 59.806 58.200 0.105 0.000 1.011 102 S CB -0.814 62.452 63.200 0.109 0.000 0.852 102 S HN 0.788 nan 8.310 nan 0.000 0.457 103 H N 0.311 119.422 119.070 0.070 0.000 2.457 103 H HA 0.030 4.585 4.556 -0.001 0.000 0.294 103 H C 1.773 177.163 175.328 0.103 0.000 1.064 103 H CA 1.221 57.330 56.048 0.101 0.000 1.330 103 H CB -0.524 29.291 29.762 0.089 0.000 1.395 103 H HN 0.390 nan 8.280 nan 0.000 0.541 104 C N -0.621 118.632 119.300 -0.079 0.000 2.504 104 C HA 0.141 4.600 4.460 -0.001 0.000 0.279 104 C C 2.791 177.723 174.990 -0.097 0.000 1.358 104 C CA 0.062 58.994 59.018 -0.144 0.000 1.747 104 C CB -0.850 26.869 27.740 -0.034 0.000 2.037 104 C HN 0.511 nan 8.230 nan 0.000 0.503 105 L N 0.625 121.846 121.223 -0.004 0.000 2.017 105 L HA -0.172 4.168 4.340 -0.001 0.000 0.208 105 L C 2.595 179.468 176.870 0.004 0.000 1.073 105 L CA 1.544 56.417 54.840 0.056 0.000 0.745 105 L CB -0.571 41.593 42.059 0.174 0.000 0.894 105 L HN 0.343 nan 8.230 nan 0.000 0.432 106 L N -1.130 120.108 121.223 0.025 0.000 1.997 106 L HA -0.293 4.046 4.340 -0.001 0.000 0.216 106 L C 2.557 179.243 176.870 -0.307 0.000 1.074 106 L CA 1.435 56.270 54.840 -0.007 0.000 0.763 106 L CB -0.795 41.356 42.059 0.155 0.000 0.890 106 L HN 0.114 nan 8.230 nan 0.000 0.434 107 V N -0.302 119.431 119.914 -0.301 0.000 2.255 107 V HA -0.325 3.795 4.120 -0.001 0.000 0.247 107 V C 2.589 178.478 176.094 -0.340 0.000 1.051 107 V CA 2.516 64.610 62.300 -0.342 0.000 1.018 107 V CB -0.854 30.778 31.823 -0.318 0.000 0.641 107 V HN 0.532 nan 8.190 nan 0.000 0.445 108 T N 0.464 114.864 114.554 -0.256 0.000 2.684 108 T HA -0.183 4.166 4.350 -0.001 0.000 0.267 108 T C 1.877 176.393 174.700 -0.307 0.000 1.036 108 T CA 1.794 63.758 62.100 -0.226 0.000 1.148 108 T CB -0.365 68.404 68.868 -0.165 0.000 0.863 108 T HN 0.303 nan 8.240 nan 0.000 0.436 109 L N 0.809 121.846 121.223 -0.310 0.000 2.017 109 L HA -0.064 4.276 4.340 -0.001 0.000 0.208 109 L C 3.102 179.707 176.870 -0.442 0.000 1.073 109 L CA 1.212 55.876 54.840 -0.293 0.000 0.745 109 L CB -0.745 41.269 42.059 -0.075 0.000 0.894 109 L HN 0.248 nan 8.230 nan 0.000 0.432 110 A N 0.003 122.345 122.820 -0.797 0.000 1.978 110 A HA -0.182 4.137 4.320 -0.001 0.000 0.220 110 A C 2.423 179.716 177.584 -0.486 0.000 1.170 110 A CA 1.840 53.281 52.037 -0.995 0.000 0.636 110 A CB -0.600 17.631 19.000 -1.281 0.000 0.810 110 A HN 0.433 nan 8.150 nan 0.000 0.448 111 A N -2.160 120.417 122.820 -0.405 0.000 2.072 111 A HA -0.000 4.319 4.320 -0.001 0.000 0.216 111 A C 1.902 179.211 177.584 -0.459 0.000 1.156 111 A CA 1.059 52.870 52.037 -0.377 0.000 0.701 111 A CB -0.531 18.245 19.000 -0.373 0.000 0.816 111 A HN 0.683 nan 8.150 nan 0.000 0.458 112 H N -2.039 116.805 119.070 -0.377 0.000 2.553 112 H HA 0.206 4.761 4.556 -0.001 0.000 0.276 112 H C -0.432 174.789 175.328 -0.178 0.000 0.979 112 H CA 0.318 56.174 56.048 -0.320 0.000 1.268 112 H CB 0.535 29.943 29.762 -0.589 0.000 1.450 112 H HN 0.232 nan 8.280 nan 0.000 0.527 113 L N 3.724 124.905 121.223 -0.070 0.000 2.719 113 L HA 0.198 4.538 4.340 -0.001 0.000 0.236 113 L C -1.422 175.454 176.870 0.010 0.000 1.221 113 L CA -1.987 52.851 54.840 -0.004 0.000 1.048 113 L CB 0.967 43.056 42.059 0.050 0.000 1.364 113 L HN -0.010 nan 8.230 nan 0.000 0.447 114 P HA -0.245 nan 4.420 nan 0.000 0.211 114 P C 1.382 178.713 177.300 0.053 0.000 1.181 114 P CA 1.893 64.995 63.100 0.004 0.000 0.929 114 P CB 0.414 32.102 31.700 -0.019 0.000 0.789 115 A N -0.289 122.554 122.820 0.038 0.000 2.015 115 A HA -0.155 4.164 4.320 -0.001 0.000 0.219 115 A C 2.141 179.762 177.584 0.062 0.000 1.163 115 A CA 1.391 53.454 52.037 0.043 0.000 0.646 115 A CB -0.845 18.170 19.000 0.025 0.000 0.806 115 A HN 0.123 nan 8.150 nan 0.000 0.448 116 E N -0.805 119.443 120.200 0.081 0.000 2.107 116 E HA -0.062 4.287 4.350 -0.001 0.000 0.191 116 E C 0.240 176.926 176.600 0.143 0.000 0.982 116 E CA 0.361 56.821 56.400 0.099 0.000 0.809 116 E CB -0.403 29.362 29.700 0.107 0.000 0.756 116 E HN 0.569 nan 8.360 nan 0.000 0.459 117 F N 3.231 123.184 119.950 0.005 0.000 2.659 117 F HA 0.042 4.569 4.527 -0.000 0.000 0.360 117 F C 0.441 176.257 175.800 0.027 0.000 1.218 117 F CA -0.270 57.733 58.000 0.005 0.000 1.317 117 F CB -0.403 38.569 39.000 -0.046 0.000 1.697 117 F HN -0.249 nan 8.300 nan 0.000 0.637 118 T N 1.081 115.599 114.554 -0.061 0.000 2.918 118 T HA 0.320 4.669 4.350 -0.001 0.000 0.283 118 T C -1.573 173.051 174.700 -0.127 0.000 1.001 118 T CA -1.965 60.104 62.100 -0.052 0.000 1.041 118 T CB 1.589 70.446 68.868 -0.018 0.000 1.028 118 T HN 0.055 nan 8.240 nan 0.000 0.511 119 P HA -0.239 nan 4.420 nan 0.000 0.219 119 P C 1.708 178.962 177.300 -0.076 0.000 1.161 119 P CA 2.211 65.282 63.100 -0.049 0.000 0.909 119 P CB -0.375 31.313 31.700 -0.020 0.000 0.793 120 A N -1.014 121.772 122.820 -0.057 0.000 1.883 120 A HA -0.186 4.134 4.320 -0.001 0.000 0.217 120 A C 2.386 179.936 177.584 -0.056 0.000 1.186 120 A CA 2.196 54.205 52.037 -0.047 0.000 0.624 120 A CB -1.675 17.308 19.000 -0.028 0.000 0.822 120 A HN 0.079 nan 8.150 nan 0.000 0.444 121 V N -0.510 119.357 119.914 -0.079 0.000 2.427 121 V HA -0.272 3.847 4.120 -0.001 0.000 0.248 121 V C 2.394 178.409 176.094 -0.132 0.000 1.051 121 V CA 2.160 64.412 62.300 -0.081 0.000 1.048 121 V CB -1.062 30.719 31.823 -0.069 0.000 0.666 121 V HN 0.847 nan 8.190 nan 0.000 0.456 122 H N -0.093 118.694 119.070 -0.472 0.000 2.456 122 H HA -0.125 4.431 4.556 -0.001 0.000 0.296 122 H C 2.189 177.409 175.328 -0.180 0.000 1.079 122 H CA 1.050 56.743 56.048 -0.592 0.000 1.322 122 H CB 0.240 29.557 29.762 -0.742 0.000 1.388 122 H HN 0.451 nan 8.280 nan 0.000 0.538 123 A N -0.043 122.734 122.820 -0.071 0.000 1.874 123 A HA -0.097 4.222 4.320 -0.001 0.000 0.214 123 A C 2.545 180.136 177.584 0.012 0.000 1.189 123 A CA 1.264 53.258 52.037 -0.072 0.000 0.615 123 A CB -0.512 18.444 19.000 -0.073 0.000 0.830 123 A HN 0.427 nan 8.150 nan 0.000 0.443 124 S N 0.319 116.035 115.700 0.027 0.000 2.343 124 S HA -0.115 4.355 4.470 -0.001 0.000 0.219 124 S C 1.853 176.539 174.600 0.143 0.000 1.033 124 S CA 1.523 59.762 58.200 0.065 0.000 1.014 124 S CB -0.650 62.573 63.200 0.037 0.000 0.915 124 S HN 0.450 nan 8.310 nan 0.000 0.435 125 L N 1.457 122.784 121.223 0.172 0.000 2.089 125 L HA -0.233 4.106 4.340 -0.001 0.000 0.213 125 L C 2.362 179.414 176.870 0.305 0.000 1.079 125 L CA 1.646 56.662 54.840 0.294 0.000 0.758 125 L CB -0.624 41.635 42.059 0.334 0.000 0.891 125 L HN 0.300 nan 8.230 nan 0.000 0.433 126 D N -0.287 120.259 120.400 0.243 0.000 2.178 126 D HA -0.179 4.461 4.640 -0.001 0.000 0.202 126 D C 2.213 178.591 176.300 0.130 0.000 0.974 126 D CA 1.176 55.293 54.000 0.195 0.000 0.841 126 D CB 0.163 41.052 40.800 0.148 0.000 0.953 126 D HN 0.119 nan 8.370 nan 0.000 0.478 127 K N -0.940 119.534 120.400 0.124 0.000 2.062 127 K HA -0.082 4.237 4.320 -0.001 0.000 0.205 127 K C 1.961 178.632 176.600 0.118 0.000 1.051 127 K CA 0.640 56.983 56.287 0.093 0.000 0.941 127 K CB -0.294 32.252 32.500 0.076 0.000 0.719 127 K HN 0.182 nan 8.250 nan 0.000 0.440 128 F N 1.921 121.881 119.950 0.016 0.000 2.161 128 F HA -0.179 4.347 4.527 -0.002 0.000 0.300 128 F C 1.633 177.426 175.800 -0.011 0.000 1.089 128 F CA 1.274 59.270 58.000 -0.006 0.000 1.282 128 F CB -0.170 38.825 39.000 -0.009 0.000 1.010 128 F HN -0.070 nan 8.300 nan 0.000 0.485 129 L N -0.265 120.887 121.223 -0.118 0.000 2.072 129 L HA -0.092 4.247 4.340 -0.001 0.000 0.205 129 L C 2.775 179.547 176.870 -0.163 0.000 1.079 129 L CA 1.022 55.735 54.840 -0.212 0.000 0.752 129 L CB -1.035 41.035 42.059 0.017 0.000 0.906 129 L HN 0.227 nan 8.230 nan 0.000 0.436 130 A N -0.982 121.794 122.820 -0.073 0.000 2.019 130 A HA -0.167 4.153 4.320 -0.001 0.000 0.219 130 A C 2.464 179.980 177.584 -0.114 0.000 1.164 130 A CA 1.934 53.935 52.037 -0.060 0.000 0.644 130 A CB -0.372 18.615 19.000 -0.021 0.000 0.805 130 A HN 0.370 nan 8.150 nan 0.000 0.449 131 S N -0.690 114.919 115.700 -0.151 0.000 2.362 131 S HA -0.077 4.392 4.470 -0.001 0.000 0.221 131 S C 1.928 176.387 174.600 -0.235 0.000 1.032 131 S CA 1.189 59.292 58.200 -0.161 0.000 0.973 131 S CB -0.373 62.751 63.200 -0.127 0.000 0.849 131 S HN 0.338 nan 8.310 nan 0.000 0.465 132 V N 1.880 121.574 119.914 -0.367 0.000 2.287 132 V HA -0.179 3.940 4.120 -0.001 0.000 0.248 132 V C 2.395 178.315 176.094 -0.290 0.000 1.053 132 V CA 1.984 64.067 62.300 -0.360 0.000 1.027 132 V CB -0.909 30.617 31.823 -0.495 0.000 0.646 132 V HN 0.420 nan 8.190 nan 0.000 0.447 133 S N -0.826 114.717 115.700 -0.262 0.000 2.419 133 S HA -0.188 4.282 4.470 -0.001 0.000 0.233 133 S C 2.041 176.398 174.600 -0.405 0.000 1.016 133 S CA 1.760 59.753 58.200 -0.344 0.000 0.974 133 S CB -0.330 62.792 63.200 -0.131 0.000 0.786 133 S HN 0.678 nan 8.310 nan 0.000 0.492 134 T N 1.578 115.978 114.554 -0.256 0.000 2.812 134 T HA 0.002 4.351 4.350 -0.001 0.000 0.264 134 T C 1.875 176.432 174.700 -0.237 0.000 1.042 134 T CA 0.894 62.871 62.100 -0.205 0.000 1.140 134 T CB -0.185 68.608 68.868 -0.126 0.000 0.870 134 T HN 0.173 nan 8.240 nan 0.000 0.445 135 V N 1.336 121.111 119.914 -0.232 0.000 2.453 135 V HA 0.032 4.152 4.120 -0.001 0.000 0.247 135 V C 2.107 178.060 176.094 -0.235 0.000 1.048 135 V CA 1.235 63.413 62.300 -0.205 0.000 1.049 135 V CB -0.419 31.311 31.823 -0.156 0.000 0.672 135 V HN 0.447 nan 8.190 nan 0.000 0.457 136 L N -0.592 120.447 121.223 -0.307 0.000 2.610 136 L HA 0.012 4.352 4.340 -0.001 0.000 0.232 136 L C 1.963 178.602 176.870 -0.384 0.000 1.149 136 L CA 0.968 55.625 54.840 -0.304 0.000 0.872 136 L CB -0.219 41.596 42.059 -0.407 0.000 0.992 136 L HN 0.285 nan 8.230 nan 0.000 0.447 137 T N -2.320 111.985 114.554 -0.415 0.000 2.969 137 T HA 0.010 4.360 4.350 -0.001 0.000 0.258 137 T C 1.858 176.309 174.700 -0.416 0.000 0.962 137 T CA 0.784 62.675 62.100 -0.347 0.000 0.903 137 T CB 0.243 68.857 68.868 -0.423 0.000 1.177 137 T HN 0.396 nan 8.240 nan 0.000 0.511 138 S N 1.717 117.087 115.700 -0.551 0.000 2.368 138 S HA -0.027 4.442 4.470 -0.001 0.000 0.225 138 S C 1.624 175.580 174.600 -1.074 0.000 1.030 138 S CA 0.804 58.455 58.200 -0.915 0.000 0.999 138 S CB -0.451 62.478 63.200 -0.453 0.000 0.844 138 S HN 0.428 nan 8.310 nan 0.000 0.459 139 K N 1.442 121.516 120.400 -0.542 0.000 2.632 139 K HA 0.026 4.345 4.320 -0.001 0.000 0.196 139 K C 1.225 177.645 176.600 -0.300 0.000 1.023 139 K CA 0.335 56.408 56.287 -0.356 0.000 1.098 139 K CB -0.428 31.967 32.500 -0.175 0.000 0.862 139 K HN 0.713 nan 8.250 nan 0.000 0.504 140 Y N 1.098 121.337 120.300 -0.102 0.000 2.193 140 Y HA -0.237 4.311 4.550 -0.002 0.000 0.285 140 Y C 0.618 176.458 175.900 -0.101 0.000 1.166 140 Y CA 0.563 58.605 58.100 -0.095 0.000 1.181 140 Y CB -0.793 37.629 38.460 -0.064 0.000 0.976 140 Y HN 0.126 nan 8.280 nan 0.000 0.520 141 R N 0.000 120.748 120.500 0.413 0.000 2.786 141 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 141 R CA 0.000 56.221 56.100 0.202 0.000 0.921 141 R CB 0.000 30.358 30.300 0.096 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535