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 1j3z_1_G 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 0.000 176.103 176.094 0.015 0.000 1.182 1 V CA 0.000 62.303 62.300 0.005 0.000 1.235 1 V CB 0.000 31.825 31.823 0.003 0.000 1.184 2 L N 4.148 125.387 121.223 0.028 0.000 2.361 2 L HA 0.446 4.786 4.340 0.000 0.000 0.278 2 L C 0.947 177.835 176.870 0.029 0.000 1.113 2 L CA 0.159 55.024 54.840 0.043 0.000 0.849 2 L CB 1.426 43.531 42.059 0.077 0.000 1.155 2 L HN 0.883 nan 8.230 nan 0.000 0.452 3 S N 3.255 118.967 115.700 0.021 0.000 2.614 3 S HA 0.287 4.757 4.470 0.000 0.000 0.265 3 S C -1.790 172.816 174.600 0.011 0.000 1.303 3 S CA -1.140 57.067 58.200 0.012 0.000 1.000 3 S CB 1.102 64.305 63.200 0.007 0.000 0.935 3 S HN 0.386 nan 8.310 nan 0.000 0.551 4 P HA -0.092 nan 4.420 nan 0.000 0.216 4 P C 1.607 178.906 177.300 -0.001 0.000 1.153 4 P CA 2.046 65.147 63.100 0.002 0.000 0.858 4 P CB -0.281 31.419 31.700 0.001 0.000 0.789 5 A N -0.243 122.577 122.820 -0.001 0.000 1.933 5 A HA -0.234 4.087 4.320 0.000 0.000 0.218 5 A C 2.028 179.609 177.584 -0.005 0.000 1.175 5 A CA 2.037 54.072 52.037 -0.004 0.000 0.628 5 A CB -1.379 17.618 19.000 -0.005 0.000 0.814 5 A HN 0.110 nan 8.150 nan 0.000 0.444 6 D N -0.174 120.227 120.400 0.001 0.000 2.117 6 D HA -0.124 4.516 4.640 0.000 0.000 0.197 6 D C 1.931 178.224 176.300 -0.011 0.000 0.987 6 D CA 1.428 55.432 54.000 0.006 0.000 0.829 6 D CB -0.233 40.585 40.800 0.030 0.000 0.961 6 D HN 0.512 nan 8.370 nan 0.000 0.460 7 K N 0.047 120.440 120.400 -0.012 0.000 2.057 7 K HA -0.048 4.272 4.320 0.000 0.000 0.206 7 K C 2.203 178.773 176.600 -0.051 0.000 1.050 7 K CA 1.054 57.319 56.287 -0.038 0.000 0.935 7 K CB -0.131 32.360 32.500 -0.015 0.000 0.715 7 K HN 0.009 nan 8.250 nan 0.000 0.439 8 T N 1.486 116.023 114.554 -0.028 0.000 2.746 8 T HA -0.099 4.251 4.350 0.000 0.000 0.267 8 T C 1.566 176.254 174.700 -0.020 0.000 1.039 8 T CA 1.292 63.380 62.100 -0.021 0.000 1.142 8 T CB -0.227 68.634 68.868 -0.011 0.000 0.866 8 T HN 0.187 nan 8.240 nan 0.000 0.444 9 N N 0.814 119.503 118.700 -0.019 0.000 2.120 9 N HA -0.049 4.691 4.740 0.000 0.000 0.188 9 N C 1.948 177.449 175.510 -0.014 0.000 1.024 9 N CA 0.714 53.758 53.050 -0.009 0.000 0.852 9 N CB -0.692 37.790 38.487 -0.008 0.000 1.003 9 N HN 0.199 nan 8.380 nan 0.000 0.424 10 V N 1.537 121.410 119.914 -0.068 0.000 2.358 10 V HA -0.178 3.942 4.120 0.000 0.000 0.246 10 V C 2.124 178.165 176.094 -0.089 0.000 1.047 10 V CA 1.464 63.673 62.300 -0.151 0.000 1.035 10 V CB -0.323 31.241 31.823 -0.433 0.000 0.658 10 V HN 0.294 nan 8.190 nan 0.000 0.452 11 K N 0.228 120.579 120.400 -0.081 0.000 2.097 11 K HA -0.124 4.196 4.320 0.000 0.000 0.206 11 K C 2.282 178.908 176.600 0.044 0.000 1.049 11 K CA 1.464 57.742 56.287 -0.015 0.000 0.933 11 K CB -0.397 32.086 32.500 -0.028 0.000 0.717 11 K HN 0.480 nan 8.250 nan 0.000 0.442 12 A N 1.485 124.324 122.820 0.030 0.000 1.873 12 A HA -0.092 4.228 4.320 0.000 0.000 0.215 12 A C 2.383 180.008 177.584 0.070 0.000 1.186 12 A CA 1.799 53.860 52.037 0.041 0.000 0.616 12 A CB -0.726 18.291 19.000 0.029 0.000 0.823 12 A HN 0.321 nan 8.150 nan 0.000 0.442 13 A N -1.702 121.177 122.820 0.098 0.000 1.873 13 A HA -0.174 4.146 4.320 0.000 0.000 0.215 13 A C 2.155 179.843 177.584 0.174 0.000 1.186 13 A CA 1.297 53.420 52.037 0.143 0.000 0.616 13 A CB -0.868 18.244 19.000 0.187 0.000 0.823 13 A HN 0.821 nan 8.150 nan 0.000 0.442 14 W N 0.674 121.971 121.300 -0.006 0.000 2.467 14 W HA -0.085 4.575 4.660 0.000 0.000 0.275 14 W C 2.056 178.577 176.519 0.003 0.000 1.239 14 W CA 1.152 58.498 57.345 0.001 0.000 1.266 14 W CB -0.197 29.230 29.460 -0.054 0.000 1.112 14 W HN 0.414 nan 8.180 nan 0.000 0.576 15 G N 0.804 109.653 108.800 0.081 0.000 2.418 15 G HA2 -0.258 3.702 3.960 0.000 0.000 0.217 15 G HA3 -0.258 3.702 3.960 0.000 0.000 0.217 15 G C 1.571 176.442 174.900 -0.048 0.000 1.158 15 G CA 0.653 45.756 45.100 0.005 0.000 0.771 15 G HN 0.005 nan 8.290 nan 0.000 0.545 16 K N 0.431 120.819 120.400 -0.020 0.000 2.148 16 K HA 0.039 4.359 4.320 0.000 0.000 0.204 16 K C 2.602 179.171 176.600 -0.052 0.000 1.050 16 K CA 0.428 56.707 56.287 -0.013 0.000 0.942 16 K CB -0.700 31.818 32.500 0.029 0.000 0.724 16 K HN 0.285 nan 8.250 nan 0.000 0.446 17 V N 0.622 120.444 119.914 -0.153 0.000 2.287 17 V HA -0.216 3.904 4.120 0.000 0.000 0.248 17 V C 1.926 177.808 176.094 -0.354 0.000 1.053 17 V CA 1.803 63.920 62.300 -0.304 0.000 1.027 17 V CB -1.238 30.154 31.823 -0.717 0.000 0.646 17 V HN 0.566 nan 8.190 nan 0.000 0.447 18 G N 0.358 108.951 108.800 -0.344 0.000 2.690 18 G HA2 -0.417 3.543 3.960 0.000 0.000 0.334 18 G HA3 -0.417 3.543 3.960 0.000 0.000 0.334 18 G C 1.256 175.973 174.900 -0.305 0.000 1.250 18 G CA 1.162 46.111 45.100 -0.251 0.000 0.994 18 G HN 1.138 nan 8.290 nan 0.000 0.549 19 A N -1.308 121.330 122.820 -0.304 0.000 2.125 19 A HA 0.055 4.375 4.320 0.000 0.000 0.219 19 A C 1.844 179.126 177.584 -0.502 0.000 1.156 19 A CA 2.053 53.869 52.037 -0.369 0.000 0.671 19 A CB -0.500 18.268 19.000 -0.386 0.000 0.794 19 A HN 0.734 nan 8.150 nan 0.000 0.459 20 H N -0.828 117.927 119.070 -0.525 0.000 2.539 20 H HA 0.256 4.812 4.556 0.000 0.000 0.267 20 H C 2.297 177.059 175.328 -0.943 0.000 0.982 20 H CA 0.586 56.142 56.048 -0.821 0.000 1.146 20 H CB -0.134 28.817 29.762 -1.353 0.000 1.382 20 H HN 0.561 nan 8.280 nan 0.000 0.577 21 A N 1.168 123.641 122.820 -0.578 0.000 1.884 21 A HA -0.214 4.106 4.320 0.000 0.000 0.219 21 A C 2.794 180.276 177.584 -0.170 0.000 1.197 21 A CA 1.982 53.764 52.037 -0.426 0.000 0.637 21 A CB -1.270 17.573 19.000 -0.261 0.000 0.827 21 A HN 0.468 nan 8.150 nan 0.000 0.450 22 G N -0.807 107.920 108.800 -0.123 0.000 2.446 22 G HA2 -0.305 3.656 3.960 0.000 0.000 0.217 22 G HA3 -0.305 3.656 3.960 0.000 0.000 0.217 22 G C 1.512 176.404 174.900 -0.013 0.000 1.168 22 G CA 1.217 46.295 45.100 -0.036 0.000 0.771 22 G HN 0.718 nan 8.290 nan 0.000 0.551 23 E N -0.617 119.546 120.200 -0.061 0.000 2.085 23 E HA -0.185 4.165 4.350 0.000 0.000 0.194 23 E C 2.144 178.842 176.600 0.162 0.000 0.994 23 E CA 0.948 57.366 56.400 0.030 0.000 0.801 23 E CB -0.225 29.490 29.700 0.024 0.000 0.743 23 E HN 0.495 nan 8.360 nan 0.000 0.453 24 Y N 0.113 120.360 120.300 -0.090 0.000 2.314 24 Y HA 0.047 4.597 4.550 0.000 0.000 0.293 24 Y C 2.515 178.419 175.900 0.006 0.000 1.129 24 Y CA 0.904 58.945 58.100 -0.098 0.000 1.201 24 Y CB -1.205 37.140 38.460 -0.191 0.000 0.999 24 Y HN 0.164 nan 8.280 nan 0.000 0.541 25 G N -0.200 108.716 108.800 0.194 0.000 2.418 25 G HA2 -0.199 3.761 3.960 0.000 0.000 0.217 25 G HA3 -0.199 3.761 3.960 0.000 0.000 0.217 25 G C 1.970 176.934 174.900 0.107 0.000 1.158 25 G CA 1.200 46.395 45.100 0.159 0.000 0.771 25 G HN 0.435 nan 8.290 nan 0.000 0.545 26 A N 0.627 123.507 122.820 0.099 0.000 1.898 26 A HA -0.009 4.311 4.320 0.000 0.000 0.216 26 A C 2.149 179.779 177.584 0.076 0.000 1.181 26 A CA 2.000 54.088 52.037 0.086 0.000 0.620 26 A CB -0.463 18.579 19.000 0.071 0.000 0.819 26 A HN 0.490 nan 8.150 nan 0.000 0.442 27 E N -0.016 120.241 120.200 0.095 0.000 2.051 27 E HA -0.147 4.203 4.350 0.000 0.000 0.192 27 E C 2.129 178.750 176.600 0.035 0.000 0.991 27 E CA 1.114 57.566 56.400 0.086 0.000 0.799 27 E CB -0.280 29.487 29.700 0.112 0.000 0.748 27 E HN 0.521 nan 8.360 nan 0.000 0.449 28 A N 1.037 123.878 122.820 0.034 0.000 1.908 28 A HA -0.171 4.150 4.320 0.000 0.000 0.218 28 A C 2.210 179.739 177.584 -0.093 0.000 1.181 28 A CA 1.278 53.311 52.037 -0.006 0.000 0.627 28 A CB -0.675 18.349 19.000 0.040 0.000 0.818 28 A HN 0.321 nan 8.150 nan 0.000 0.445 29 L N -0.989 120.157 121.223 -0.129 0.000 2.017 29 L HA -0.213 4.127 4.340 0.000 0.000 0.208 29 L C 2.688 179.243 176.870 -0.525 0.000 1.073 29 L CA 1.911 56.510 54.840 -0.403 0.000 0.745 29 L CB -0.520 41.384 42.059 -0.258 0.000 0.894 29 L HN 0.595 nan 8.230 nan 0.000 0.432 30 E N 0.369 120.500 120.200 -0.116 0.000 2.085 30 E HA -0.249 4.101 4.350 0.000 0.000 0.194 30 E C 2.357 178.961 176.600 0.007 0.000 0.994 30 E CA 1.166 57.604 56.400 0.065 0.000 0.801 30 E CB 0.081 29.876 29.700 0.159 0.000 0.743 30 E HN 0.334 nan 8.360 nan 0.000 0.453 31 R N -0.007 120.473 120.500 -0.035 0.000 2.091 31 R HA -0.165 4.175 4.340 0.000 0.000 0.238 31 R C 2.556 178.836 176.300 -0.034 0.000 1.136 31 R CA 1.839 57.918 56.100 -0.036 0.000 0.959 31 R CB -0.361 29.913 30.300 -0.044 0.000 0.856 31 R HN 0.362 nan 8.270 nan 0.000 0.437 32 M N -0.028 119.522 119.600 -0.084 0.000 2.086 32 M HA -0.164 4.316 4.480 0.000 0.000 0.261 32 M C 1.413 177.746 176.300 0.055 0.000 1.067 32 M CA 1.777 57.081 55.300 0.007 0.000 1.116 32 M CB -0.029 32.469 32.600 -0.169 0.000 1.348 32 M HN 0.018 nan 8.290 nan 0.000 0.407 33 F N 0.736 120.734 119.950 0.080 0.000 2.171 33 F HA -0.156 4.371 4.527 0.000 0.000 0.300 33 F C 2.107 177.933 175.800 0.044 0.000 1.090 33 F CA 1.163 59.200 58.000 0.061 0.000 1.293 33 F CB -1.081 37.925 39.000 0.010 0.000 1.013 33 F HN 0.164 nan 8.300 nan 0.000 0.486 34 L N -1.558 119.772 121.223 0.177 0.000 2.131 34 L HA -0.107 4.234 4.340 0.000 0.000 0.206 34 L C 2.302 179.152 176.870 -0.033 0.000 1.087 34 L CA 1.110 55.992 54.840 0.069 0.000 0.767 34 L CB -0.800 41.279 42.059 0.034 0.000 0.917 34 L HN 0.010 nan 8.230 nan 0.000 0.441 35 S N -0.764 114.850 115.700 -0.144 0.000 2.425 35 S HA 0.074 4.544 4.470 0.000 0.000 0.225 35 S C 0.308 174.536 174.600 -0.619 0.000 1.024 35 S CA 0.661 58.587 58.200 -0.458 0.000 0.951 35 S CB 0.094 62.862 63.200 -0.720 0.000 0.796 35 S HN 0.168 nan 8.310 nan 0.000 0.498 36 F N 1.241 121.243 119.950 0.087 0.000 2.660 36 F HA 0.391 4.918 4.527 0.000 0.000 0.352 36 F C -2.221 173.657 175.800 0.130 0.000 1.257 36 F CA -2.571 55.484 58.000 0.093 0.000 1.200 36 F CB 1.184 40.235 39.000 0.085 0.000 1.473 36 F HN -0.053 nan 8.300 nan 0.000 0.561 37 P HA -0.152 nan 4.420 nan 0.000 0.221 37 P C 1.688 179.107 177.300 0.198 0.000 1.145 37 P CA 1.494 64.709 63.100 0.191 0.000 0.795 37 P CB -0.241 31.527 31.700 0.113 0.000 0.775 38 T N -2.783 111.893 114.554 0.204 0.000 2.881 38 T HA -0.164 4.187 4.350 0.000 0.000 0.270 38 T C 1.713 176.548 174.700 0.226 0.000 1.068 38 T CA 2.019 64.219 62.100 0.166 0.000 1.131 38 T CB -1.844 67.113 68.868 0.149 0.000 0.871 38 T HN 0.272 nan 8.240 nan 0.000 0.479 39 T N 0.054 114.814 114.554 0.343 0.000 2.962 39 T HA 0.042 4.392 4.350 0.000 0.000 0.270 39 T C 1.781 176.835 174.700 0.590 0.000 1.088 39 T CA 0.673 63.078 62.100 0.508 0.000 1.127 39 T CB -0.467 68.675 68.868 0.456 0.000 0.883 39 T HN 0.460 nan 8.240 nan 0.000 0.493 40 K N 1.342 121.973 120.400 0.385 0.000 2.362 40 K HA -0.048 4.272 4.320 0.000 0.000 0.200 40 K C 2.575 179.235 176.600 0.100 0.000 1.046 40 K CA 1.474 57.866 56.287 0.175 0.000 0.952 40 K CB -0.431 32.088 32.500 0.032 0.000 0.753 40 K HN 0.686 nan 8.250 nan 0.000 0.466 41 T N -1.674 112.889 114.554 0.014 0.000 2.977 41 T HA -0.165 4.185 4.350 0.000 0.000 0.271 41 T C 1.450 175.945 174.700 -0.342 0.000 1.105 41 T CA 0.949 62.926 62.100 -0.206 0.000 1.116 41 T CB -0.307 68.352 68.868 -0.349 0.000 0.878 41 T HN 0.190 nan 8.240 nan 0.000 0.509 42 Y N -0.137 120.191 120.300 0.046 0.000 2.511 42 Y HA 0.422 4.972 4.550 0.000 0.000 0.279 42 Y C 0.589 176.202 175.900 -0.479 0.000 1.157 42 Y CA -0.825 57.156 58.100 -0.199 0.000 1.300 42 Y CB 0.067 38.370 38.460 -0.262 0.000 1.052 42 Y HN 0.256 nan 8.280 nan 0.000 0.529 43 F N 0.074 119.989 119.950 -0.059 0.000 2.818 43 F HA 0.340 4.867 4.527 0.000 0.000 0.369 43 F C -1.743 173.915 175.800 -0.236 0.000 1.327 43 F CA -2.022 55.770 58.000 -0.347 0.000 1.211 43 F CB 0.500 39.105 39.000 -0.657 0.000 1.036 43 F HN -0.113 nan 8.300 nan 0.000 0.510 44 P HA -0.178 nan 4.420 nan 0.000 0.226 44 P C 1.219 178.596 177.300 0.129 0.000 1.153 44 P CA 1.516 64.657 63.100 0.068 0.000 0.777 44 P CB -0.178 31.549 31.700 0.044 0.000 0.794 45 H N -2.816 116.282 119.070 0.047 0.000 2.547 45 H HA 0.159 4.715 4.556 0.000 0.000 0.266 45 H C 0.031 175.563 175.328 0.340 0.000 0.988 45 H CA -0.341 55.789 56.048 0.136 0.000 1.147 45 H CB -0.694 29.130 29.762 0.105 0.000 1.365 45 H HN 0.001 nan 8.280 nan 0.000 0.589 46 F N 2.133 121.895 119.950 -0.313 0.000 2.425 46 F HA 0.223 4.750 4.527 0.000 0.000 0.331 46 F C 0.416 176.135 175.800 -0.134 0.000 1.085 46 F CA -1.946 55.917 58.000 -0.229 0.000 1.028 46 F CB 1.345 40.201 39.000 -0.240 0.000 1.177 46 F HN -0.005 nan 8.300 nan 0.000 0.487 47 D N 2.804 123.224 120.400 0.034 0.000 2.325 47 D HA 0.152 4.793 4.640 0.000 0.000 0.251 47 D C 0.373 176.666 176.300 -0.013 0.000 1.196 47 D CA 0.211 54.208 54.000 -0.006 0.000 0.866 47 D CB 0.548 41.326 40.800 -0.037 0.000 1.101 47 D HN 0.495 nan 8.370 nan 0.000 0.476 48 L N 2.748 123.952 121.223 -0.031 0.000 2.653 48 L HA 0.080 4.420 4.340 0.000 0.000 0.231 48 L C 0.983 177.856 176.870 0.005 0.000 1.153 48 L CA -0.313 54.489 54.840 -0.063 0.000 0.933 48 L CB -0.464 41.463 42.059 -0.220 0.000 1.175 48 L HN 0.359 nan 8.230 nan 0.000 0.473 49 S N -1.252 114.455 115.700 0.012 0.000 2.558 49 S HA -0.113 4.357 4.470 0.000 0.000 0.287 49 S C 0.174 174.819 174.600 0.075 0.000 1.321 49 S CA -0.379 57.848 58.200 0.045 0.000 1.048 49 S CB 0.191 63.406 63.200 0.026 0.000 0.844 49 S HN 0.368 nan 8.310 nan 0.000 0.512 50 H N 1.943 121.029 119.070 0.027 0.000 3.034 50 H HA 0.363 4.919 4.556 0.000 0.000 0.324 50 H C 1.618 176.962 175.328 0.026 0.000 1.015 50 H CA 1.565 57.634 56.048 0.035 0.000 1.429 50 H CB -0.287 29.492 29.762 0.028 0.000 1.429 50 H HN 1.272 nan 8.280 nan 0.000 0.585 51 G N 3.142 111.607 108.800 -0.558 0.000 2.159 51 G HA2 -0.328 3.633 3.960 0.000 0.000 0.256 51 G HA3 -0.328 3.633 3.960 0.000 0.000 0.256 51 G C 0.450 175.251 174.900 -0.165 0.000 0.977 51 G CA 0.441 45.306 45.100 -0.392 0.000 0.652 51 G HN 0.992 nan 8.290 nan 0.000 0.531 52 S N 0.308 115.941 115.700 -0.112 0.000 2.626 52 S HA 0.437 4.907 4.470 0.000 0.000 0.303 52 S C 1.967 176.509 174.600 -0.097 0.000 1.256 52 S CA 0.746 58.895 58.200 -0.085 0.000 1.069 52 S CB 0.832 63.995 63.200 -0.063 0.000 0.807 52 S HN 1.776 nan 8.310 nan 0.000 0.500 53 A N 4.764 127.523 122.820 -0.102 0.000 1.940 53 A HA -0.148 4.172 4.320 0.000 0.000 0.219 53 A C 2.186 179.684 177.584 -0.144 0.000 1.176 53 A CA 1.864 53.842 52.037 -0.100 0.000 0.631 53 A CB -0.704 18.245 19.000 -0.084 0.000 0.814 53 A HN 0.958 nan 8.150 nan 0.000 0.446 54 Q N -0.696 118.944 119.800 -0.267 0.000 2.046 54 Q HA -0.101 4.239 4.340 0.000 0.000 0.200 54 Q C 2.132 177.919 176.000 -0.355 0.000 0.975 54 Q CA 1.675 57.157 55.803 -0.535 0.000 0.836 54 Q CB -0.299 27.756 28.738 -1.138 0.000 0.896 54 Q HN 0.494 nan 8.270 nan 0.000 0.428 55 V N 1.145 120.972 119.914 -0.145 0.000 2.358 55 V HA -0.256 3.864 4.120 0.000 0.000 0.246 55 V C 2.018 178.184 176.094 0.121 0.000 1.047 55 V CA 1.699 64.082 62.300 0.137 0.000 1.035 55 V CB -0.415 31.512 31.823 0.174 0.000 0.658 55 V HN 0.284 nan 8.190 nan 0.000 0.452 56 K N 0.252 120.670 120.400 0.029 0.000 2.026 56 K HA -0.121 4.199 4.320 0.000 0.000 0.208 56 K C 2.278 178.908 176.600 0.050 0.000 1.048 56 K CA 1.526 57.829 56.287 0.028 0.000 0.929 56 K CB -0.679 31.813 32.500 -0.014 0.000 0.713 56 K HN 0.552 nan 8.250 nan 0.000 0.439 57 G N 0.134 108.958 108.800 0.040 0.000 2.418 57 G HA2 -0.296 3.664 3.960 0.000 0.000 0.217 57 G HA3 -0.296 3.664 3.960 0.000 0.000 0.217 57 G C 1.305 176.292 174.900 0.145 0.000 1.158 57 G CA 1.169 46.309 45.100 0.067 0.000 0.771 57 G HN 0.335 nan 8.290 nan 0.000 0.545 58 H N 0.584 119.734 119.070 0.133 0.000 2.395 58 H HA 0.060 4.616 4.556 0.000 0.000 0.299 58 H C 2.712 178.155 175.328 0.192 0.000 1.070 58 H CA 1.580 57.775 56.048 0.245 0.000 1.356 58 H CB -0.468 29.574 29.762 0.467 0.000 1.401 58 H HN 0.238 nan 8.280 nan 0.000 0.524 59 G N 0.268 109.157 108.800 0.148 0.000 2.442 59 G HA2 -0.340 3.620 3.960 0.000 0.000 0.219 59 G HA3 -0.340 3.620 3.960 0.000 0.000 0.219 59 G C 1.754 176.685 174.900 0.052 0.000 1.141 59 G CA 1.147 46.298 45.100 0.085 0.000 0.763 59 G HN 0.350 nan 8.290 nan 0.000 0.554 60 K N 0.978 121.405 120.400 0.045 0.000 2.057 60 K HA -0.006 4.315 4.320 0.000 0.000 0.207 60 K C 2.375 178.995 176.600 0.033 0.000 1.049 60 K CA 1.428 57.738 56.287 0.037 0.000 0.931 60 K CB -0.299 32.218 32.500 0.028 0.000 0.714 60 K HN 0.295 nan 8.250 nan 0.000 0.440 61 K N -0.205 120.191 120.400 -0.006 0.000 2.057 61 K HA -0.077 4.243 4.320 0.000 0.000 0.207 61 K C 2.004 178.590 176.600 -0.022 0.000 1.049 61 K CA 1.465 57.739 56.287 -0.022 0.000 0.931 61 K CB -0.204 32.258 32.500 -0.063 0.000 0.714 61 K HN -0.047 nan 8.250 nan 0.000 0.440 62 V N 1.544 121.414 119.914 -0.073 0.000 2.295 62 V HA -0.271 3.849 4.120 0.000 0.000 0.246 62 V C 2.405 178.559 176.094 0.099 0.000 1.049 62 V CA 2.091 64.393 62.300 0.003 0.000 1.024 62 V CB -0.748 31.077 31.823 0.004 0.000 0.648 62 V HN 0.369 nan 8.190 nan 0.000 0.447 63 A N -0.017 122.897 122.820 0.156 0.000 1.883 63 A HA -0.277 4.043 4.320 0.000 0.000 0.217 63 A C 1.976 179.735 177.584 0.292 0.000 1.186 63 A CA 2.189 54.412 52.037 0.309 0.000 0.624 63 A CB -0.716 18.438 19.000 0.256 0.000 0.822 63 A HN 0.544 nan 8.150 nan 0.000 0.444 64 D N -0.066 120.438 120.400 0.173 0.000 2.178 64 D HA -0.024 4.616 4.640 0.000 0.000 0.201 64 D C 2.178 178.555 176.300 0.129 0.000 0.980 64 D CA 1.402 55.492 54.000 0.151 0.000 0.842 64 D CB -0.388 40.471 40.800 0.097 0.000 0.948 64 D HN 0.439 nan 8.370 nan 0.000 0.472 65 A N 0.425 123.304 122.820 0.097 0.000 1.898 65 A HA -0.101 4.219 4.320 0.000 0.000 0.216 65 A C 2.335 179.945 177.584 0.043 0.000 1.181 65 A CA 0.827 52.904 52.037 0.068 0.000 0.620 65 A CB -0.676 18.357 19.000 0.056 0.000 0.819 65 A HN 0.208 nan 8.150 nan 0.000 0.442 66 L N -0.882 120.353 121.223 0.020 0.000 2.056 66 L HA -0.139 4.201 4.340 0.000 0.000 0.207 66 L C 2.770 179.528 176.870 -0.187 0.000 1.078 66 L CA 1.659 56.417 54.840 -0.137 0.000 0.749 66 L CB -0.882 40.964 42.059 -0.356 0.000 0.901 66 L HN 0.326 nan 8.230 nan 0.000 0.433 67 T N -0.580 114.006 114.554 0.054 0.000 2.720 67 T HA -0.220 4.130 4.350 0.000 0.000 0.268 67 T C 1.669 176.444 174.700 0.125 0.000 1.037 67 T CA 1.906 64.127 62.100 0.202 0.000 1.144 67 T CB -0.346 68.760 68.868 0.396 0.000 0.864 67 T HN 0.310 nan 8.240 nan 0.000 0.444 68 N N 1.172 119.955 118.700 0.138 0.000 2.120 68 N HA -0.049 4.691 4.740 0.000 0.000 0.188 68 N C 1.909 177.559 175.510 0.233 0.000 1.024 68 N CA 1.400 54.568 53.050 0.197 0.000 0.852 68 N CB -0.393 38.180 38.487 0.142 0.000 1.003 68 N HN 0.350 nan 8.380 nan 0.000 0.424 69 A N -0.146 122.758 122.820 0.139 0.000 1.933 69 A HA -0.071 4.249 4.320 0.000 0.000 0.218 69 A C 2.372 180.087 177.584 0.218 0.000 1.175 69 A CA 1.544 53.682 52.037 0.170 0.000 0.628 69 A CB -0.846 18.222 19.000 0.113 0.000 0.814 69 A HN 0.195 nan 8.150 nan 0.000 0.444 70 V N -0.263 119.708 119.914 0.097 0.000 2.358 70 V HA -0.215 3.905 4.120 0.000 0.000 0.246 70 V C 3.002 179.076 176.094 -0.032 0.000 1.047 70 V CA 1.851 64.104 62.300 -0.078 0.000 1.035 70 V CB -1.108 30.558 31.823 -0.262 0.000 0.658 70 V HN 0.601 nan 8.190 nan 0.000 0.452 71 A N -0.925 121.886 122.820 -0.014 0.000 2.067 71 A HA -0.170 4.150 4.320 0.000 0.000 0.219 71 A C 1.503 178.884 177.584 -0.338 0.000 1.158 71 A CA 1.465 53.411 52.037 -0.153 0.000 0.661 71 A CB -0.551 18.352 19.000 -0.161 0.000 0.801 71 A HN 0.755 nan 8.150 nan 0.000 0.452 72 H N -2.106 116.986 119.070 0.036 0.000 2.505 72 H HA 0.300 4.856 4.556 0.000 0.000 0.260 72 H C 1.058 176.414 175.328 0.047 0.000 1.168 72 H CA 0.091 56.160 56.048 0.035 0.000 0.945 72 H CB 0.586 30.367 29.762 0.032 0.000 1.800 72 H HN 0.133 nan 8.280 nan 0.000 0.586 73 V N 0.285 120.266 119.914 0.112 0.000 2.720 73 V HA -0.212 3.908 4.120 0.000 0.000 0.256 73 V C 1.092 177.244 176.094 0.097 0.000 1.082 73 V CA 2.025 64.405 62.300 0.132 0.000 1.101 73 V CB 0.031 31.912 31.823 0.097 0.000 0.693 73 V HN 0.554 nan 8.190 nan 0.000 0.479 74 D N -0.379 120.064 120.400 0.073 0.000 2.323 74 D HA 0.016 4.656 4.640 0.000 0.000 0.209 74 D C 0.657 176.991 176.300 0.058 0.000 0.973 74 D CA 0.818 54.850 54.000 0.055 0.000 0.874 74 D CB 0.159 40.982 40.800 0.039 0.000 0.930 74 D HN 0.483 nan 8.370 nan 0.000 0.521 75 D N -0.207 120.241 120.400 0.080 0.000 2.846 75 D HA 0.143 4.784 4.640 0.000 0.000 0.279 75 D C 1.099 177.431 176.300 0.054 0.000 1.222 75 D CA -0.127 53.909 54.000 0.060 0.000 0.769 75 D CB 0.110 40.946 40.800 0.058 0.000 1.299 75 D HN -0.146 nan 8.370 nan 0.000 0.537 76 M N 0.093 119.719 119.600 0.043 0.000 2.175 76 M HA 0.009 4.489 4.480 0.000 0.000 0.264 76 M C -0.856 175.436 176.300 -0.014 0.000 1.063 76 M CA 1.221 56.532 55.300 0.019 0.000 1.119 76 M CB -0.983 31.617 32.600 0.000 0.000 1.377 76 M HN 0.104 nan 8.290 nan 0.000 0.415 77 P HA -0.127 nan 4.420 nan 0.000 0.216 77 P C 0.818 178.106 177.300 -0.021 0.000 1.153 77 P CA 1.380 64.466 63.100 -0.025 0.000 0.858 77 P CB -0.111 31.577 31.700 -0.019 0.000 0.789 78 N N -0.970 117.719 118.700 -0.017 0.000 2.135 78 N HA -0.057 4.683 4.740 0.000 0.000 0.186 78 N C 1.718 177.195 175.510 -0.055 0.000 1.027 78 N CA 1.393 54.427 53.050 -0.027 0.000 0.849 78 N CB -1.058 37.417 38.487 -0.020 0.000 1.002 78 N HN -0.030 nan 8.380 nan 0.000 0.425 79 A N 0.220 122.995 122.820 -0.075 0.000 1.933 79 A HA -0.028 4.292 4.320 0.000 0.000 0.218 79 A C 1.757 179.296 177.584 -0.076 0.000 1.175 79 A CA 1.067 53.021 52.037 -0.138 0.000 0.628 79 A CB -0.513 18.404 19.000 -0.139 0.000 0.814 79 A HN 0.279 nan 8.150 nan 0.000 0.444 80 L N -0.605 120.593 121.223 -0.042 0.000 2.653 80 L HA 0.111 4.451 4.340 0.000 0.000 0.231 80 L C 2.221 179.086 176.870 -0.009 0.000 1.153 80 L CA 0.345 55.171 54.840 -0.023 0.000 0.933 80 L CB 0.076 42.114 42.059 -0.036 0.000 1.175 80 L HN 0.409 nan 8.230 nan 0.000 0.473 81 S N 0.925 116.617 115.700 -0.013 0.000 2.365 81 S HA -0.264 4.206 4.470 0.000 0.000 0.225 81 S C 2.217 176.829 174.600 0.020 0.000 1.039 81 S CA 1.846 60.046 58.200 0.000 0.000 1.033 81 S CB 0.086 63.284 63.200 -0.003 0.000 0.887 81 S HN 0.533 nan 8.310 nan 0.000 0.447 82 A N 0.804 123.637 122.820 0.022 0.000 1.898 82 A HA 0.031 4.351 4.320 0.000 0.000 0.216 82 A C 2.138 179.761 177.584 0.064 0.000 1.181 82 A CA 1.550 53.610 52.037 0.038 0.000 0.620 82 A CB -0.795 18.223 19.000 0.031 0.000 0.819 82 A HN 0.542 nan 8.150 nan 0.000 0.442 83 L N -0.014 121.257 121.223 0.080 0.000 2.141 83 L HA -0.058 4.282 4.340 0.000 0.000 0.209 83 L C 2.546 179.539 176.870 0.206 0.000 1.094 83 L CA 2.223 57.159 54.840 0.160 0.000 0.763 83 L CB -0.490 41.656 42.059 0.146 0.000 0.908 83 L HN 0.315 nan 8.230 nan 0.000 0.437 84 S N -0.405 115.349 115.700 0.091 0.000 2.368 84 S HA -0.183 4.287 4.470 0.000 0.000 0.225 84 S C 1.576 176.179 174.600 0.005 0.000 1.030 84 S CA 1.337 59.567 58.200 0.049 0.000 0.999 84 S CB -0.465 62.731 63.200 -0.006 0.000 0.844 84 S HN 0.490 nan 8.310 nan 0.000 0.459 85 D N 1.235 121.645 120.400 0.017 0.000 2.123 85 D HA -0.079 4.561 4.640 0.000 0.000 0.196 85 D C 1.879 178.169 176.300 -0.018 0.000 0.992 85 D CA 0.645 54.660 54.000 0.026 0.000 0.833 85 D CB -0.435 40.429 40.800 0.107 0.000 0.954 85 D HN 0.225 nan 8.370 nan 0.000 0.455 86 L N 0.005 121.244 121.223 0.025 0.000 2.027 86 L HA -0.143 4.197 4.340 0.000 0.000 0.206 86 L C 1.976 178.775 176.870 -0.119 0.000 1.074 86 L CA 1.877 56.699 54.840 -0.030 0.000 0.745 86 L CB -0.483 41.562 42.059 -0.024 0.000 0.898 86 L HN 0.047 nan 8.230 nan 0.000 0.433 87 H N -0.699 118.349 119.070 -0.036 0.000 2.389 87 H HA 0.035 4.591 4.556 0.000 0.000 0.299 87 H C 2.164 177.291 175.328 -0.334 0.000 1.081 87 H CA 1.427 57.472 56.048 -0.006 0.000 1.345 87 H CB -0.340 29.584 29.762 0.271 0.000 1.393 87 H HN 0.502 nan 8.280 nan 0.000 0.520 88 A N 0.119 122.631 122.820 -0.514 0.000 1.930 88 A HA -0.148 4.172 4.320 0.000 0.000 0.217 88 A C 1.407 178.483 177.584 -0.846 0.000 1.175 88 A CA 1.683 52.980 52.037 -1.232 0.000 0.627 88 A CB -0.092 18.212 19.000 -1.159 0.000 0.815 88 A HN 0.462 nan 8.150 nan 0.000 0.443 89 H N -2.349 116.562 119.070 -0.265 0.000 2.927 89 H HA 0.219 4.775 4.556 0.000 0.000 0.255 89 H C 1.728 176.978 175.328 -0.129 0.000 0.974 89 H CA 1.063 57.008 56.048 -0.172 0.000 1.199 89 H CB 0.352 30.046 29.762 -0.115 0.000 1.447 89 H HN 0.543 nan 8.280 nan 0.000 0.467 90 K N 0.822 121.201 120.400 -0.036 0.000 2.218 90 K HA 0.155 4.475 4.320 0.000 0.000 0.214 90 K C 1.885 178.431 176.600 -0.090 0.000 1.033 90 K CA 0.117 56.371 56.287 -0.055 0.000 0.949 90 K CB 0.302 32.766 32.500 -0.059 0.000 0.993 90 K HN -0.045 nan 8.250 nan 0.000 0.464 91 L N 0.850 121.991 121.223 -0.137 0.000 2.056 91 L HA 0.026 4.366 4.340 0.000 0.000 0.207 91 L C 0.556 177.395 176.870 -0.052 0.000 1.078 91 L CA 0.811 55.569 54.840 -0.136 0.000 0.749 91 L CB -0.367 41.546 42.059 -0.244 0.000 0.901 91 L HN 0.290 nan 8.230 nan 0.000 0.433 92 R N -0.560 119.897 120.500 -0.070 0.000 3.416 92 R HA -0.137 4.203 4.340 0.000 0.000 0.263 92 R C -0.476 175.935 176.300 0.185 0.000 1.053 92 R CA -0.141 55.957 56.100 -0.002 0.000 0.705 92 R CB -2.238 28.063 30.300 0.002 0.000 1.124 92 R HN 0.099 nan 8.270 nan 0.000 0.444 93 V N 1.398 121.407 119.914 0.157 0.000 2.529 93 V HA -0.042 4.078 4.120 0.000 0.000 0.292 93 V C 1.258 177.473 176.094 0.202 0.000 1.028 93 V CA 0.122 62.359 62.300 -0.106 0.000 1.074 93 V CB 0.970 32.608 31.823 -0.308 0.000 0.958 93 V HN 0.198 nan 8.190 nan 0.000 0.481 94 D N 6.676 127.174 120.400 0.163 0.000 2.493 94 D HA 0.025 4.665 4.640 0.000 0.000 0.240 94 D C -1.540 174.831 176.300 0.117 0.000 1.142 94 D CA -1.132 52.982 54.000 0.190 0.000 0.872 94 D CB 1.797 42.721 40.800 0.205 0.000 1.173 94 D HN 0.284 nan 8.370 nan 0.000 0.467 95 P HA -0.168 nan 4.420 nan 0.000 0.218 95 P C 1.504 178.856 177.300 0.087 0.000 1.146 95 P CA 0.353 63.415 63.100 -0.064 0.000 0.813 95 P CB 0.261 31.749 31.700 -0.353 0.000 0.778 96 V N -0.293 119.643 119.914 0.036 0.000 2.568 96 V HA -0.280 3.840 4.120 0.000 0.000 0.253 96 V C 1.456 177.548 176.094 -0.003 0.000 1.072 96 V CA 2.149 64.457 62.300 0.013 0.000 1.084 96 V CB -1.146 30.683 31.823 0.010 0.000 0.676 96 V HN 0.160 nan 8.190 nan 0.000 0.469 97 N N -0.898 117.801 118.700 -0.002 0.000 2.457 97 N HA 0.003 4.743 4.740 0.000 0.000 0.180 97 N C 1.409 176.795 175.510 -0.206 0.000 1.050 97 N CA 0.960 53.933 53.050 -0.127 0.000 0.906 97 N CB -0.177 38.194 38.487 -0.195 0.000 0.968 97 N HN 0.513 nan 8.380 nan 0.000 0.445 98 F N 1.401 121.268 119.950 -0.138 0.000 2.234 98 F HA -0.013 4.514 4.527 0.000 0.000 0.299 98 F C 2.019 177.747 175.800 -0.120 0.000 1.087 98 F CA 0.946 58.864 58.000 -0.136 0.000 1.340 98 F CB -0.071 38.828 39.000 -0.169 0.000 1.031 98 F HN -0.065 nan 8.300 nan 0.000 0.500 99 K N 0.157 120.576 120.400 0.031 0.000 2.211 99 K HA -0.103 4.217 4.320 0.000 0.000 0.203 99 K C 1.926 178.470 176.600 -0.094 0.000 1.050 99 K CA 0.954 57.224 56.287 -0.028 0.000 0.945 99 K CB -0.246 32.218 32.500 -0.059 0.000 0.732 99 K HN 0.325 nan 8.250 nan 0.000 0.451 100 L N 0.193 121.286 121.223 -0.218 0.000 2.044 100 L HA -0.143 4.197 4.340 0.000 0.000 0.205 100 L C 2.334 179.151 176.870 -0.088 0.000 1.075 100 L CA 0.434 55.033 54.840 -0.402 0.000 0.747 100 L CB -0.466 41.217 42.059 -0.627 0.000 0.903 100 L HN 0.132 nan 8.230 nan 0.000 0.435 101 L N -0.276 120.896 121.223 -0.084 0.000 2.046 101 L HA -0.163 4.177 4.340 0.000 0.000 0.208 101 L C 2.590 179.474 176.870 0.024 0.000 1.077 101 L CA 1.719 56.537 54.840 -0.037 0.000 0.747 101 L CB -0.574 41.423 42.059 -0.104 0.000 0.896 101 L HN 0.085 nan 8.230 nan 0.000 0.432 102 S N -1.322 114.399 115.700 0.035 0.000 2.359 102 S HA -0.287 4.183 4.470 0.000 0.000 0.224 102 S C 1.953 176.630 174.600 0.128 0.000 1.035 102 S CA 1.512 59.756 58.200 0.074 0.000 1.018 102 S CB -0.630 62.609 63.200 0.065 0.000 0.876 102 S HN 0.781 nan 8.310 nan 0.000 0.448 103 H N 0.332 119.437 119.070 0.058 0.000 2.353 103 H HA -0.052 4.504 4.556 0.000 0.000 0.300 103 H C 2.068 177.467 175.328 0.118 0.000 1.090 103 H CA 1.780 57.893 56.048 0.109 0.000 1.327 103 H CB -0.637 29.207 29.762 0.137 0.000 1.383 103 H HN 0.370 nan 8.280 nan 0.000 0.508 104 C N -0.072 119.264 119.300 0.060 0.000 2.450 104 C HA 0.013 4.473 4.460 0.000 0.000 0.279 104 C C 2.883 177.842 174.990 -0.052 0.000 1.335 104 C CA 0.543 59.541 59.018 -0.032 0.000 1.749 104 C CB -1.040 26.743 27.740 0.071 0.000 1.963 104 C HN 0.555 nan 8.230 nan 0.000 0.501 105 L N 0.065 121.298 121.223 0.017 0.000 2.046 105 L HA -0.159 4.182 4.340 0.000 0.000 0.208 105 L C 2.620 179.521 176.870 0.051 0.000 1.077 105 L CA 1.325 56.209 54.840 0.073 0.000 0.747 105 L CB -0.552 41.586 42.059 0.132 0.000 0.896 105 L HN 0.360 nan 8.230 nan 0.000 0.432 106 L N -0.845 120.395 121.223 0.029 0.000 2.012 106 L HA -0.234 4.106 4.340 0.000 0.000 0.210 106 L C 2.534 179.271 176.870 -0.221 0.000 1.073 106 L CA 1.201 56.049 54.840 0.013 0.000 0.748 106 L CB -0.357 41.750 42.059 0.079 0.000 0.891 106 L HN 0.101 nan 8.230 nan 0.000 0.431 107 V N -0.649 119.084 119.914 -0.303 0.000 2.407 107 V HA -0.295 3.825 4.120 0.000 0.000 0.248 107 V C 2.519 178.420 176.094 -0.322 0.000 1.055 107 V CA 2.277 64.358 62.300 -0.364 0.000 1.049 107 V CB -0.732 30.872 31.823 -0.364 0.000 0.662 107 V HN 0.499 nan 8.190 nan 0.000 0.455 108 T N 0.410 114.835 114.554 -0.214 0.000 2.708 108 T HA -0.137 4.213 4.350 0.000 0.000 0.266 108 T C 1.888 176.452 174.700 -0.227 0.000 1.037 108 T CA 1.569 63.566 62.100 -0.172 0.000 1.146 108 T CB -0.293 68.527 68.868 -0.079 0.000 0.865 108 T HN 0.302 nan 8.240 nan 0.000 0.435 109 L N 0.728 121.833 121.223 -0.197 0.000 2.046 109 L HA -0.101 4.239 4.340 0.000 0.000 0.208 109 L C 3.072 179.696 176.870 -0.411 0.000 1.077 109 L CA 1.248 55.984 54.840 -0.174 0.000 0.747 109 L CB -0.717 41.373 42.059 0.052 0.000 0.896 109 L HN 0.246 nan 8.230 nan 0.000 0.432 110 A N 0.084 122.396 122.820 -0.846 0.000 1.908 110 A HA -0.196 4.124 4.320 0.000 0.000 0.218 110 A C 2.440 179.690 177.584 -0.557 0.000 1.181 110 A CA 1.835 53.175 52.037 -1.161 0.000 0.627 110 A CB -0.673 17.509 19.000 -1.362 0.000 0.818 110 A HN 0.421 nan 8.150 nan 0.000 0.445 111 A N -2.371 120.167 122.820 -0.470 0.000 2.119 111 A HA -0.050 4.270 4.320 0.000 0.000 0.217 111 A C 1.800 179.053 177.584 -0.552 0.000 1.153 111 A CA 1.256 53.018 52.037 -0.458 0.000 0.692 111 A CB -0.509 18.206 19.000 -0.475 0.000 0.799 111 A HN 0.667 nan 8.150 nan 0.000 0.458 112 H N -1.886 116.963 119.070 -0.368 0.000 2.986 112 H HA 0.348 4.904 4.556 0.000 0.000 0.267 112 H C -0.271 174.949 175.328 -0.180 0.000 1.072 112 H CA 0.170 56.017 56.048 -0.334 0.000 1.202 112 H CB 0.584 29.957 29.762 -0.647 0.000 1.535 112 H HN 0.297 nan 8.280 nan 0.000 0.522 113 L N 2.892 124.083 121.223 -0.054 0.000 2.732 113 L HA 0.201 4.541 4.340 0.000 0.000 0.246 113 L C -1.625 175.269 176.870 0.040 0.000 1.407 113 L CA -1.297 53.559 54.840 0.026 0.000 0.861 113 L CB 1.470 43.586 42.059 0.094 0.000 1.161 113 L HN -0.068 nan 8.230 nan 0.000 0.510 114 P HA -0.240 nan 4.420 nan 0.000 0.215 114 P C 1.432 178.770 177.300 0.062 0.000 1.157 114 P CA 1.681 64.792 63.100 0.018 0.000 0.874 114 P CB 0.468 32.160 31.700 -0.012 0.000 0.790 115 A N -0.157 122.695 122.820 0.054 0.000 1.929 115 A HA -0.142 4.178 4.320 0.000 0.000 0.216 115 A C 2.074 179.705 177.584 0.077 0.000 1.176 115 A CA 1.526 53.597 52.037 0.056 0.000 0.628 115 A CB -0.966 18.058 19.000 0.039 0.000 0.816 115 A HN 0.135 nan 8.150 nan 0.000 0.444 116 E N -1.345 118.915 120.200 0.101 0.000 2.230 116 E HA 0.075 4.425 4.350 0.000 0.000 0.192 116 E C 0.377 177.068 176.600 0.153 0.000 0.987 116 E CA 0.140 56.606 56.400 0.111 0.000 0.841 116 E CB -0.145 29.622 29.700 0.112 0.000 0.783 116 E HN 0.528 nan 8.360 nan 0.000 0.481 117 F N 2.801 122.765 119.950 0.023 0.000 2.705 117 F HA 0.081 4.608 4.527 0.000 0.000 0.355 117 F C 0.364 176.194 175.800 0.051 0.000 1.172 117 F CA -0.429 57.588 58.000 0.028 0.000 1.332 117 F CB -0.714 38.278 39.000 -0.013 0.000 1.621 117 F HN -0.183 nan 8.300 nan 0.000 0.605 118 T N 0.181 114.712 114.554 -0.038 0.000 2.802 118 T HA 0.145 4.495 4.350 0.000 0.000 0.305 118 T C -1.450 173.165 174.700 -0.141 0.000 1.053 118 T CA -1.359 60.710 62.100 -0.051 0.000 1.058 118 T CB 0.964 69.817 68.868 -0.026 0.000 0.988 118 T HN 0.101 nan 8.240 nan 0.000 0.539 119 P HA -0.091 nan 4.420 nan 0.000 0.216 119 P C 1.689 178.914 177.300 -0.125 0.000 1.153 119 P CA 1.686 64.729 63.100 -0.095 0.000 0.858 119 P CB -0.338 31.328 31.700 -0.057 0.000 0.789 120 A N -0.824 121.943 122.820 -0.088 0.000 1.902 120 A HA -0.143 4.177 4.320 0.000 0.000 0.217 120 A C 2.337 179.875 177.584 -0.078 0.000 1.181 120 A CA 1.740 53.733 52.037 -0.073 0.000 0.623 120 A CB -1.630 17.343 19.000 -0.045 0.000 0.818 120 A HN 0.041 nan 8.150 nan 0.000 0.443 121 V N -0.494 119.360 119.914 -0.101 0.000 2.358 121 V HA -0.282 3.838 4.120 0.000 0.000 0.246 121 V C 2.386 178.391 176.094 -0.148 0.000 1.047 121 V CA 2.204 64.446 62.300 -0.096 0.000 1.035 121 V CB -1.073 30.708 31.823 -0.070 0.000 0.658 121 V HN 0.855 nan 8.190 nan 0.000 0.452 122 H N 0.338 119.084 119.070 -0.539 0.000 2.319 122 H HA -0.238 4.318 4.556 0.000 0.000 0.297 122 H C 2.254 177.467 175.328 -0.191 0.000 1.097 122 H CA 1.625 57.293 56.048 -0.632 0.000 1.285 122 H CB 0.075 29.336 29.762 -0.835 0.000 1.368 122 H HN 0.422 nan 8.280 nan 0.000 0.495 123 A N 0.060 122.840 122.820 -0.067 0.000 1.902 123 A HA -0.173 4.148 4.320 0.000 0.000 0.217 123 A C 2.604 180.204 177.584 0.026 0.000 1.181 123 A CA 1.809 53.812 52.037 -0.056 0.000 0.623 123 A CB -0.754 18.191 19.000 -0.092 0.000 0.818 123 A HN 0.509 nan 8.150 nan 0.000 0.443 124 S N -0.133 115.581 115.700 0.023 0.000 2.368 124 S HA -0.079 4.391 4.470 0.000 0.000 0.225 124 S C 1.838 176.510 174.600 0.121 0.000 1.030 124 S CA 1.418 59.650 58.200 0.053 0.000 0.999 124 S CB -0.461 62.752 63.200 0.022 0.000 0.844 124 S HN 0.489 nan 8.310 nan 0.000 0.459 125 L N 1.179 122.483 121.223 0.136 0.000 2.046 125 L HA -0.166 4.174 4.340 0.000 0.000 0.208 125 L C 2.398 179.426 176.870 0.264 0.000 1.077 125 L CA 1.386 56.364 54.840 0.229 0.000 0.747 125 L CB -0.551 41.662 42.059 0.256 0.000 0.896 125 L HN 0.241 nan 8.230 nan 0.000 0.432 126 D N 0.182 120.719 120.400 0.229 0.000 2.104 126 D HA -0.199 4.441 4.640 0.000 0.000 0.194 126 D C 2.174 178.552 176.300 0.130 0.000 0.994 126 D CA 1.396 55.514 54.000 0.195 0.000 0.830 126 D CB 0.137 41.057 40.800 0.200 0.000 0.959 126 D HN 0.112 nan 8.370 nan 0.000 0.452 127 K N -0.883 119.587 120.400 0.116 0.000 2.057 127 K HA -0.139 4.181 4.320 0.000 0.000 0.207 127 K C 2.094 178.753 176.600 0.098 0.000 1.049 127 K CA 0.943 57.279 56.287 0.082 0.000 0.931 127 K CB -0.344 32.199 32.500 0.071 0.000 0.714 127 K HN 0.195 nan 8.250 nan 0.000 0.440 128 F N 1.832 121.784 119.950 0.004 0.000 2.102 128 F HA -0.160 4.367 4.527 0.000 0.000 0.298 128 F C 1.714 177.498 175.800 -0.027 0.000 1.105 128 F CA 1.366 59.355 58.000 -0.018 0.000 1.239 128 F CB -0.265 38.720 39.000 -0.024 0.000 0.991 128 F HN -0.120 nan 8.300 nan 0.000 0.474 129 L N -0.058 121.105 121.223 -0.100 0.000 2.141 129 L HA -0.142 4.198 4.340 0.000 0.000 0.209 129 L C 2.761 179.524 176.870 -0.178 0.000 1.094 129 L CA 1.000 55.715 54.840 -0.209 0.000 0.763 129 L CB -1.149 40.915 42.059 0.009 0.000 0.908 129 L HN 0.268 nan 8.230 nan 0.000 0.437 130 A N -0.743 122.021 122.820 -0.093 0.000 1.930 130 A HA -0.163 4.157 4.320 0.000 0.000 0.217 130 A C 2.509 180.006 177.584 -0.144 0.000 1.175 130 A CA 1.966 53.950 52.037 -0.087 0.000 0.627 130 A CB -0.436 18.541 19.000 -0.039 0.000 0.815 130 A HN 0.359 nan 8.150 nan 0.000 0.443 131 S N -0.492 115.102 115.700 -0.178 0.000 2.371 131 S HA -0.092 4.378 4.470 0.000 0.000 0.224 131 S C 1.900 176.342 174.600 -0.262 0.000 1.029 131 S CA 1.241 59.329 58.200 -0.187 0.000 0.978 131 S CB -0.389 62.727 63.200 -0.140 0.000 0.833 131 S HN 0.339 nan 8.310 nan 0.000 0.466 132 V N 1.809 121.476 119.914 -0.411 0.000 2.287 132 V HA -0.184 3.937 4.120 0.000 0.000 0.248 132 V C 2.431 178.360 176.094 -0.275 0.000 1.053 132 V CA 1.961 64.028 62.300 -0.390 0.000 1.027 132 V CB -0.918 30.581 31.823 -0.540 0.000 0.646 132 V HN 0.422 nan 8.190 nan 0.000 0.447 133 S N -0.631 114.925 115.700 -0.241 0.000 2.382 133 S HA -0.195 4.275 4.470 0.000 0.000 0.228 133 S C 2.089 176.448 174.600 -0.401 0.000 1.027 133 S CA 1.859 59.898 58.200 -0.268 0.000 0.991 133 S CB -0.391 62.737 63.200 -0.120 0.000 0.823 133 S HN 0.682 nan 8.310 nan 0.000 0.469 134 T N 2.087 116.474 114.554 -0.277 0.000 2.708 134 T HA -0.073 4.277 4.350 0.000 0.000 0.266 134 T C 1.930 176.486 174.700 -0.240 0.000 1.037 134 T CA 1.312 63.264 62.100 -0.247 0.000 1.146 134 T CB -0.406 68.361 68.868 -0.167 0.000 0.865 134 T HN 0.185 nan 8.240 nan 0.000 0.435 135 V N 1.522 121.310 119.914 -0.210 0.000 2.343 135 V HA -0.092 4.028 4.120 0.000 0.000 0.247 135 V C 2.408 178.392 176.094 -0.184 0.000 1.051 135 V CA 1.427 63.629 62.300 -0.163 0.000 1.036 135 V CB -0.634 31.110 31.823 -0.132 0.000 0.654 135 V HN 0.461 nan 8.190 nan 0.000 0.451 136 L N 0.635 121.695 121.223 -0.272 0.000 2.362 136 L HA -0.083 4.257 4.340 0.000 0.000 0.219 136 L C 2.167 178.837 176.870 -0.333 0.000 1.134 136 L CA 1.690 56.356 54.840 -0.292 0.000 0.807 136 L CB -0.704 41.144 42.059 -0.351 0.000 0.927 136 L HN 0.586 nan 8.230 nan 0.000 0.447 137 T N -5.623 108.653 114.554 -0.463 0.000 3.054 137 T HA 0.031 4.381 4.350 0.000 0.000 0.255 137 T C 1.701 176.315 174.700 -0.144 0.000 1.035 137 T CA 0.382 62.204 62.100 -0.463 0.000 0.941 137 T CB 0.168 68.524 68.868 -0.853 0.000 1.026 137 T HN 0.279 nan 8.240 nan 0.000 0.533 138 S N 1.724 117.366 115.700 -0.098 0.000 2.474 138 S HA 0.053 4.523 4.470 0.000 0.000 0.235 138 S C 1.484 176.092 174.600 0.013 0.000 0.997 138 S CA 0.198 58.367 58.200 -0.052 0.000 0.949 138 S CB -0.413 62.749 63.200 -0.063 0.000 0.766 138 S HN 0.570 nan 8.310 nan 0.000 0.517 139 K N -0.629 119.800 120.400 0.049 0.000 2.414 139 K HA 0.278 4.598 4.320 0.000 0.000 0.204 139 K C 0.267 176.861 176.600 -0.010 0.000 1.026 139 K CA -0.213 56.083 56.287 0.014 0.000 1.108 139 K CB 0.066 32.538 32.500 -0.046 0.000 0.855 139 K HN 0.259 nan 8.250 nan 0.000 0.517 140 Y N 1.980 122.205 120.300 -0.125 0.000 2.352 140 Y HA -0.120 4.430 4.550 0.000 0.000 0.292 140 Y C 1.019 176.913 175.900 -0.010 0.000 1.136 140 Y CA 0.834 58.877 58.100 -0.096 0.000 1.227 140 Y CB 0.195 38.606 38.460 -0.082 0.000 0.991 140 Y HN 0.101 nan 8.280 nan 0.000 0.545 141 R N 0.000 120.588 120.500 0.147 0.000 2.786 141 R HA 0.000 4.340 4.340 0.000 0.000 0.208 141 R CA 0.000 56.162 56.100 0.103 0.000 0.921 141 R CB 0.000 30.355 30.300 0.091 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535