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 1wrn_1_A DATA FIRST_RESID 2 DATA SEQUENCE TLHKERRIGR LSVLLLLNEA XESTQVEELE RDGWKVCLGK VGSMDAHKVI DATA SEQUENCE AAIETASKKS GVIQSEGYRE SHALYHATME ALHGVTRGEM LLGSLLRTVG DATA SEQUENCE LRFAVLRGNP YESEAEGDWI AVSLYGTIGA PIKGLEHETF GVGINHI 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.794 174.700 0.156 0.000 1.109 2 T CA 0.000 62.194 62.100 0.157 0.000 1.349 2 T CB 0.000 68.924 68.868 0.094 0.000 0.612 3 L N 3.686 124.919 121.223 0.016 0.000 2.638 3 L HA 0.157 4.497 4.340 0.001 0.000 0.273 3 L C 0.902 177.742 176.870 -0.050 0.000 1.147 3 L CA -0.288 54.444 54.840 -0.179 0.000 0.941 3 L CB -0.310 41.609 42.059 -0.233 0.000 1.251 3 L HN 0.679 nan 8.230 nan 0.000 0.479 4 H N 3.803 122.813 119.070 -0.101 0.000 3.184 4 H HA 0.008 4.564 4.556 0.001 0.000 0.274 4 H C 1.240 176.548 175.328 -0.034 0.000 0.962 4 H CA 0.760 56.787 56.048 -0.035 0.000 1.441 4 H CB 0.776 30.533 29.762 -0.008 0.000 1.518 4 H HN 0.649 nan 8.280 nan 0.000 0.539 5 K N 4.021 124.243 120.400 -0.296 0.000 2.242 5 K HA -0.226 4.095 4.320 0.001 0.000 0.206 5 K C 1.712 178.211 176.600 -0.169 0.000 1.045 5 K CA 2.231 58.389 56.287 -0.215 0.000 0.930 5 K CB -0.430 31.946 32.500 -0.206 0.000 0.726 5 K HN 0.888 nan 8.250 nan 0.000 0.462 6 E N -0.822 119.245 120.200 -0.223 0.000 2.400 6 E HA -0.002 4.349 4.350 0.001 0.000 0.195 6 E C 0.887 177.587 176.600 0.168 0.000 1.012 6 E CA 0.266 56.666 56.400 -0.001 0.000 0.875 6 E CB 0.313 30.045 29.700 0.053 0.000 0.859 6 E HN 0.744 nan 8.360 nan 0.000 0.498 7 R N 0.591 121.239 120.500 0.247 0.000 2.989 7 R HA 0.333 4.674 4.340 0.001 0.000 0.340 7 R C -0.414 176.023 176.300 0.229 0.000 1.205 7 R CA -0.388 55.943 56.100 0.384 0.000 1.235 7 R CB 0.061 30.673 30.300 0.519 0.000 1.394 7 R HN -0.217 nan 8.270 nan 0.000 0.598 8 R N 1.380 121.901 120.500 0.035 0.000 2.429 8 R HA 0.139 4.480 4.340 0.001 0.000 0.302 8 R C 1.262 177.481 176.300 -0.136 0.000 1.268 8 R CA -0.130 55.931 56.100 -0.066 0.000 1.090 8 R CB 0.456 30.705 30.300 -0.085 0.000 1.102 8 R HN 0.452 nan 8.270 nan 0.000 0.522 9 I N 2.073 122.561 120.570 -0.138 0.000 2.236 9 I HA -0.298 3.873 4.170 0.001 0.000 0.249 9 I C 1.832 177.834 176.117 -0.191 0.000 1.102 9 I CA 1.926 63.055 61.300 -0.284 0.000 1.365 9 I CB -0.029 37.954 38.000 -0.028 0.000 1.051 9 I HN 0.730 nan 8.210 nan 0.000 0.420 10 G N 0.397 109.139 108.800 -0.098 0.000 2.524 10 G HA2 -0.321 3.639 3.960 0.001 0.000 0.215 10 G HA3 -0.321 3.639 3.960 0.001 0.000 0.215 10 G C 1.676 176.541 174.900 -0.060 0.000 1.239 10 G CA 0.932 46.003 45.100 -0.049 0.000 0.798 10 G HN 0.413 nan 8.290 nan 0.000 0.557 11 R N 0.077 120.536 120.500 -0.069 0.000 2.113 11 R HA -0.097 4.243 4.340 0.001 0.000 0.244 11 R C 2.625 178.871 176.300 -0.090 0.000 1.142 11 R CA 1.658 57.719 56.100 -0.064 0.000 0.953 11 R CB -0.469 29.788 30.300 -0.071 0.000 0.860 11 R HN 0.420 nan 8.270 nan 0.000 0.438 12 L N 0.497 121.625 121.223 -0.158 0.000 1.976 12 L HA -0.206 4.135 4.340 0.001 0.000 0.209 12 L C 2.812 179.581 176.870 -0.169 0.000 1.071 12 L CA 1.799 56.517 54.840 -0.202 0.000 0.746 12 L CB -0.755 41.079 42.059 -0.375 0.000 0.890 12 L HN 0.417 nan 8.230 nan 0.000 0.432 13 S N -0.580 115.011 115.700 -0.181 0.000 2.387 13 S HA -0.176 4.294 4.470 0.001 0.000 0.230 13 S C 1.877 176.449 174.600 -0.047 0.000 1.035 13 S CA 1.585 59.717 58.200 -0.112 0.000 1.014 13 S CB -0.902 62.247 63.200 -0.086 0.000 0.836 13 S HN 0.192 nan 8.310 nan 0.000 0.466 14 V N 1.700 121.610 119.914 -0.007 0.000 2.379 14 V HA -0.000 4.120 4.120 0.001 0.000 0.245 14 V C 2.558 178.678 176.094 0.043 0.000 1.044 14 V CA 1.539 63.888 62.300 0.081 0.000 1.036 14 V CB -0.735 31.202 31.823 0.189 0.000 0.664 14 V HN 0.461 nan 8.190 nan 0.000 0.453 15 L N -0.747 120.468 121.223 -0.013 0.000 2.083 15 L HA -0.179 4.161 4.340 0.001 0.000 0.209 15 L C 2.431 179.277 176.870 -0.041 0.000 1.083 15 L CA 1.192 56.011 54.840 -0.035 0.000 0.752 15 L CB -0.518 41.509 42.059 -0.053 0.000 0.899 15 L HN 0.340 nan 8.230 nan 0.000 0.433 16 L N -0.298 120.895 121.223 -0.050 0.000 2.017 16 L HA -0.226 4.114 4.340 0.001 0.000 0.208 16 L C 2.357 179.205 176.870 -0.037 0.000 1.073 16 L CA 1.602 56.412 54.840 -0.049 0.000 0.745 16 L CB -0.534 41.488 42.059 -0.063 0.000 0.894 16 L HN 0.073 nan 8.230 nan 0.000 0.432 17 L N -0.588 120.618 121.223 -0.029 0.000 2.043 17 L HA -0.207 4.134 4.340 0.001 0.000 0.212 17 L C 2.012 178.873 176.870 -0.016 0.000 1.075 17 L CA 1.932 56.763 54.840 -0.016 0.000 0.752 17 L CB -0.522 41.526 42.059 -0.019 0.000 0.891 17 L HN 0.312 nan 8.230 nan 0.000 0.432 18 L N -0.657 120.536 121.223 -0.050 0.000 2.611 18 L HA 0.116 4.457 4.340 0.001 0.000 0.229 18 L C 0.032 176.866 176.870 -0.060 0.000 1.137 18 L CA -0.328 54.448 54.840 -0.106 0.000 0.901 18 L CB -0.509 41.455 42.059 -0.158 0.000 1.098 18 L HN 0.161 nan 8.230 nan 0.000 0.456 19 N N 0.846 119.524 118.700 -0.037 0.000 2.419 19 N HA 0.077 4.817 4.740 0.001 0.000 0.264 19 N C 0.864 176.363 175.510 -0.017 0.000 1.031 19 N CA -0.170 52.863 53.050 -0.029 0.000 0.951 19 N CB 1.642 40.111 38.487 -0.030 0.000 1.101 19 N HN 0.092 nan 8.380 nan 0.000 0.488 20 E N 0.816 121.008 120.200 -0.013 0.000 2.338 20 E HA 0.019 4.369 4.350 0.001 0.000 0.197 20 E C 0.779 177.374 176.600 -0.007 0.000 1.007 20 E CA 0.218 56.615 56.400 -0.005 0.000 0.849 20 E CB -0.271 29.428 29.700 -0.002 0.000 0.774 20 E HN 0.547 nan 8.360 nan 0.000 0.506 24 S N 0.656 116.355 115.700 -0.002 0.000 2.382 24 S HA 0.600 5.071 4.470 0.001 0.000 0.228 24 S C 0.033 174.631 174.600 -0.003 0.000 0.996 24 S CA -0.076 58.123 58.200 -0.002 0.000 1.094 24 S CB 0.563 63.761 63.200 -0.003 0.000 1.209 24 S HN 0.468 nan 8.310 nan 0.000 0.420 25 T N 3.242 117.796 114.554 0.000 0.000 2.729 25 T HA 0.525 4.875 4.350 0.001 0.000 0.296 25 T C 1.580 176.282 174.700 0.003 0.000 0.928 25 T CA 0.741 62.841 62.100 0.000 0.000 1.045 25 T CB 1.292 70.162 68.868 0.004 0.000 0.902 25 T HN 0.905 nan 8.240 nan 0.000 0.500 26 Q N 3.230 123.028 119.800 -0.003 0.000 2.302 26 Q HA 0.046 4.386 4.340 0.001 0.000 0.202 26 Q C 2.318 178.321 176.000 0.004 0.000 0.936 26 Q CA 0.815 56.616 55.803 -0.003 0.000 0.886 26 Q CB -0.626 28.101 28.738 -0.018 0.000 0.986 26 Q HN 0.708 nan 8.270 nan 0.000 0.487 27 V N 1.195 121.112 119.914 0.004 0.000 2.594 27 V HA -0.217 3.904 4.120 0.001 0.000 0.253 27 V C 2.851 178.968 176.094 0.039 0.000 1.069 27 V CA 2.262 64.572 62.300 0.017 0.000 1.082 27 V CB -1.051 30.779 31.823 0.011 0.000 0.680 27 V HN 0.849 nan 8.190 nan 0.000 0.469 28 E N 0.517 120.736 120.200 0.032 0.000 2.017 28 E HA -0.276 4.074 4.350 0.001 0.000 0.193 28 E C 2.244 178.877 176.600 0.056 0.000 0.997 28 E CA 2.151 58.575 56.400 0.039 0.000 0.804 28 E CB -1.090 28.627 29.700 0.028 0.000 0.757 28 E HN 0.768 nan 8.360 nan 0.000 0.448 29 E N 0.805 121.036 120.200 0.052 0.000 2.038 29 E HA -0.098 4.252 4.350 0.001 0.000 0.195 29 E C 2.269 178.940 176.600 0.118 0.000 1.000 29 E CA 1.420 57.862 56.400 0.069 0.000 0.803 29 E CB -0.949 28.784 29.700 0.054 0.000 0.750 29 E HN 0.556 nan 8.360 nan 0.000 0.448 30 L N 0.118 121.413 121.223 0.120 0.000 2.081 30 L HA -0.240 4.100 4.340 0.001 0.000 0.212 30 L C 2.775 179.828 176.870 0.305 0.000 1.080 30 L CA 2.106 57.077 54.840 0.218 0.000 0.754 30 L CB -0.382 41.722 42.059 0.075 0.000 0.893 30 L HN 0.455 nan 8.230 nan 0.000 0.433 31 E N -0.413 119.894 120.200 0.178 0.000 2.122 31 E HA -0.145 4.205 4.350 0.001 0.000 0.190 31 E C 2.623 179.284 176.600 0.101 0.000 0.977 31 E CA 0.858 57.344 56.400 0.144 0.000 0.820 31 E CB -0.095 29.664 29.700 0.097 0.000 0.770 31 E HN 0.494 nan 8.360 nan 0.000 0.462 32 R N 1.806 122.359 120.500 0.089 0.000 2.091 32 R HA -0.118 4.223 4.340 0.001 0.000 0.238 32 R C 0.748 177.082 176.300 0.056 0.000 1.136 32 R CA 1.870 58.006 56.100 0.061 0.000 0.959 32 R CB -1.269 29.065 30.300 0.057 0.000 0.856 32 R HN 0.090 nan 8.270 nan 0.000 0.437 33 D N -1.080 119.378 120.400 0.096 0.000 2.302 33 D HA 0.374 5.014 4.640 0.001 0.000 0.248 33 D C 1.207 177.503 176.300 -0.007 0.000 1.094 33 D CA 0.323 54.360 54.000 0.062 0.000 0.897 33 D CB 1.213 42.122 40.800 0.181 0.000 1.200 33 D HN 0.265 nan 8.370 nan 0.000 0.429 34 G N 1.016 109.720 108.800 -0.161 0.000 2.773 34 G HA2 -0.208 3.752 3.960 0.001 0.000 0.208 34 G HA3 -0.208 3.752 3.960 0.001 0.000 0.208 34 G C -0.260 174.514 174.900 -0.210 0.000 1.154 34 G CA -0.085 44.890 45.100 -0.208 0.000 0.769 34 G HN 0.418 nan 8.290 nan 0.000 0.555 35 W N -0.267 121.053 121.300 0.035 0.000 2.287 35 W HA 0.548 5.208 4.660 0.001 0.000 0.313 35 W C 0.404 176.946 176.519 0.039 0.000 1.267 35 W CA -1.015 56.354 57.345 0.041 0.000 1.201 35 W CB 0.887 30.370 29.460 0.039 0.000 1.196 35 W HN -0.224 nan 8.180 nan 0.000 0.536 36 K N 2.275 122.854 120.400 0.299 0.000 2.262 36 K HA 0.439 4.759 4.320 0.001 0.000 0.282 36 K C -0.813 175.904 176.600 0.194 0.000 1.066 36 K CA -0.290 56.111 56.287 0.190 0.000 0.901 36 K CB 0.799 33.385 32.500 0.143 0.000 1.089 36 K HN 0.233 nan 8.250 nan 0.000 0.476 37 V N 2.858 122.857 119.914 0.143 0.000 2.628 37 V HA 0.486 4.606 4.120 0.001 0.000 0.306 37 V C -0.823 175.318 176.094 0.079 0.000 1.045 37 V CA -0.965 61.396 62.300 0.102 0.000 0.905 37 V CB 1.795 33.661 31.823 0.071 0.000 0.997 37 V HN 0.862 nan 8.190 nan 0.000 0.436 38 C N 5.877 125.225 119.300 0.079 0.000 2.535 38 C HA 0.783 5.243 4.460 0.001 0.000 0.319 38 C C -0.909 174.108 174.990 0.046 0.000 1.171 38 C CA -0.411 58.656 59.018 0.081 0.000 1.394 38 C CB 0.238 28.063 27.740 0.140 0.000 1.990 38 C HN 0.905 nan 8.230 nan 0.000 0.466 39 L N 5.188 126.376 121.223 -0.057 0.000 2.354 39 L HA 0.935 5.276 4.340 0.001 0.000 0.269 39 L C 0.596 177.176 176.870 -0.485 0.000 1.005 39 L CA 0.051 54.754 54.840 -0.229 0.000 0.819 39 L CB 2.157 44.120 42.059 -0.161 0.000 1.311 39 L HN 0.918 nan 8.230 nan 0.000 0.423 40 G N 1.237 109.404 108.800 -1.054 0.000 2.606 40 G HA2 0.617 4.577 3.960 0.001 0.000 0.300 40 G HA3 0.617 4.577 3.960 0.001 0.000 0.300 40 G C -1.986 172.307 174.900 -1.011 0.000 1.360 40 G CA -0.562 43.794 45.100 -1.241 0.000 0.783 40 G HN 0.374 nan 8.290 nan 0.000 0.484 41 K N -0.760 119.360 120.400 -0.467 0.000 2.550 41 K HA 0.599 4.919 4.320 0.001 0.000 0.252 41 K C -1.960 174.680 176.600 0.068 0.000 0.943 41 K CA -0.740 55.467 56.287 -0.134 0.000 0.806 41 K CB 2.931 35.366 32.500 -0.108 0.000 1.289 41 K HN 0.583 nan 8.250 nan 0.000 0.435 42 V N 1.055 121.049 119.914 0.133 0.000 2.777 42 V HA 0.757 4.877 4.120 0.001 0.000 0.306 42 V C -1.134 174.981 176.094 0.034 0.000 1.112 42 V CA -0.242 62.119 62.300 0.102 0.000 0.917 42 V CB 1.937 33.845 31.823 0.141 0.000 1.018 42 V HN 0.854 nan 8.190 nan 0.000 0.426 43 G N 3.268 112.069 108.800 0.000 0.000 2.470 43 G HA2 0.718 4.679 3.960 0.001 0.000 0.320 43 G HA3 0.718 4.679 3.960 0.001 0.000 0.320 43 G C -0.826 174.050 174.900 -0.039 0.000 1.245 43 G CA 0.004 45.089 45.100 -0.026 0.000 0.935 43 G HN 1.270 nan 8.290 nan 0.000 0.476 44 S N 1.016 116.683 115.700 -0.056 0.000 2.597 44 S HA 0.323 4.793 4.470 0.001 0.000 0.274 44 S C 0.292 174.843 174.600 -0.081 0.000 1.132 44 S CA -0.259 57.898 58.200 -0.072 0.000 0.835 44 S CB 0.936 64.079 63.200 -0.095 0.000 1.092 44 S HN 1.025 nan 8.310 nan 0.000 0.457 45 M N 0.745 120.296 119.600 -0.081 0.000 2.383 45 M HA 0.581 5.061 4.480 0.001 0.000 0.247 45 M C -0.740 175.504 176.300 -0.093 0.000 1.117 45 M CA -0.023 55.233 55.300 -0.074 0.000 0.995 45 M CB 0.096 32.664 32.600 -0.053 0.000 1.480 45 M HN 0.190 nan 8.290 nan 0.000 0.485 46 D N 1.659 121.969 120.400 -0.150 0.000 2.471 46 D HA 0.450 5.091 4.640 0.001 0.000 0.245 46 D C 0.662 176.786 176.300 -0.294 0.000 1.116 46 D CA -0.105 53.748 54.000 -0.245 0.000 0.853 46 D CB 2.052 42.599 40.800 -0.421 0.000 1.123 46 D HN 0.208 nan 8.370 nan 0.000 0.540 47 A N 2.697 125.407 122.820 -0.184 0.000 1.892 47 A HA -0.273 4.048 4.320 0.001 0.000 0.218 47 A C 1.683 179.179 177.584 -0.146 0.000 1.188 47 A CA 1.897 53.850 52.037 -0.139 0.000 0.631 47 A CB -1.013 17.940 19.000 -0.078 0.000 0.822 47 A HN 0.793 nan 8.150 nan 0.000 0.447 48 H N -0.955 118.094 119.070 -0.034 0.000 2.541 48 H HA 0.036 4.593 4.556 0.000 0.000 0.289 48 H C 1.548 176.861 175.328 -0.025 0.000 1.054 48 H CA 1.649 57.684 56.048 -0.020 0.000 1.250 48 H CB -0.214 29.547 29.762 -0.002 0.000 1.369 48 H HN 0.493 nan 8.280 nan 0.000 0.578 49 K N 0.230 120.399 120.400 -0.385 0.000 2.137 49 K HA 0.035 4.356 4.320 0.001 0.000 0.202 49 K C 2.039 178.573 176.600 -0.112 0.000 1.052 49 K CA 0.883 57.056 56.287 -0.191 0.000 0.961 49 K CB 0.277 32.634 32.500 -0.238 0.000 0.741 49 K HN 0.188 nan 8.250 nan 0.000 0.452 50 V N 2.097 121.926 119.914 -0.140 0.000 2.307 50 V HA -0.239 3.881 4.120 0.001 0.000 0.245 50 V C 2.210 178.195 176.094 -0.183 0.000 1.045 50 V CA 1.564 63.779 62.300 -0.142 0.000 1.024 50 V CB -0.362 31.377 31.823 -0.141 0.000 0.651 50 V HN 0.244 nan 8.190 nan 0.000 0.449 51 I N 0.594 121.078 120.570 -0.143 0.000 2.099 51 I HA -0.286 3.885 4.170 0.001 0.000 0.239 51 I C 2.770 178.828 176.117 -0.098 0.000 1.066 51 I CA 1.716 62.933 61.300 -0.139 0.000 1.324 51 I CB -0.805 37.151 38.000 -0.074 0.000 1.037 51 I HN 0.303 nan 8.210 nan 0.000 0.401 52 A N 0.951 123.756 122.820 -0.025 0.000 1.892 52 A HA -0.274 4.046 4.320 0.001 0.000 0.218 52 A C 2.561 180.127 177.584 -0.030 0.000 1.188 52 A CA 2.415 54.455 52.037 0.006 0.000 0.631 52 A CB -1.049 17.986 19.000 0.058 0.000 0.822 52 A HN 0.489 nan 8.150 nan 0.000 0.447 53 A N -0.328 122.458 122.820 -0.057 0.000 1.908 53 A HA -0.123 4.197 4.320 0.001 0.000 0.218 53 A C 2.162 179.666 177.584 -0.134 0.000 1.181 53 A CA 1.671 53.687 52.037 -0.036 0.000 0.627 53 A CB -0.621 18.385 19.000 0.009 0.000 0.818 53 A HN 0.533 nan 8.150 nan 0.000 0.445 54 I N -0.816 119.515 120.570 -0.399 0.000 2.202 54 I HA -0.240 3.931 4.170 0.001 0.000 0.242 54 I C 2.590 178.584 176.117 -0.205 0.000 1.091 54 I CA 1.739 62.680 61.300 -0.599 0.000 1.368 54 I CB -0.343 37.243 38.000 -0.690 0.000 1.058 54 I HN 0.562 nan 8.210 nan 0.000 0.410 55 E N 0.629 120.757 120.200 -0.121 0.000 2.077 55 E HA -0.221 4.129 4.350 0.001 0.000 0.193 55 E C 2.009 178.614 176.600 0.008 0.000 0.989 55 E CA 1.898 58.280 56.400 -0.031 0.000 0.800 55 E CB 0.070 29.773 29.700 0.006 0.000 0.746 55 E HN 0.383 nan 8.360 nan 0.000 0.452 56 T N 0.368 114.931 114.554 0.016 0.000 2.812 56 T HA -0.037 4.314 4.350 0.001 0.000 0.264 56 T C 1.835 176.574 174.700 0.064 0.000 1.042 56 T CA 1.130 63.254 62.100 0.041 0.000 1.140 56 T CB -0.239 68.655 68.868 0.044 0.000 0.870 56 T HN 0.347 nan 8.240 nan 0.000 0.445 57 A N 1.370 124.248 122.820 0.096 0.000 1.902 57 A HA -0.088 4.233 4.320 0.001 0.000 0.217 57 A C 2.592 180.247 177.584 0.118 0.000 1.181 57 A CA 1.919 54.045 52.037 0.147 0.000 0.623 57 A CB -0.847 18.340 19.000 0.312 0.000 0.818 57 A HN 0.434 nan 8.150 nan 0.000 0.443 58 S N -0.355 115.402 115.700 0.095 0.000 2.382 58 S HA -0.121 4.350 4.470 0.001 0.000 0.228 58 S C 1.927 176.564 174.600 0.061 0.000 1.027 58 S CA 1.574 59.821 58.200 0.078 0.000 0.991 58 S CB -0.168 63.061 63.200 0.049 0.000 0.823 58 S HN 0.625 nan 8.310 nan 0.000 0.469 59 K N 1.020 121.452 120.400 0.052 0.000 2.116 59 K HA 0.047 4.367 4.320 0.001 0.000 0.203 59 K C 2.233 178.860 176.600 0.045 0.000 1.052 59 K CA 0.587 56.901 56.287 0.045 0.000 0.952 59 K CB -0.064 32.460 32.500 0.041 0.000 0.729 59 K HN 0.194 nan 8.250 nan 0.000 0.446 60 K N 1.614 122.044 120.400 0.050 0.000 1.973 60 K HA -0.092 4.228 4.320 0.001 0.000 0.212 60 K C 0.982 177.609 176.600 0.046 0.000 1.047 60 K CA 1.517 57.831 56.287 0.045 0.000 0.937 60 K CB -0.172 32.357 32.500 0.048 0.000 0.721 60 K HN 0.142 nan 8.250 nan 0.000 0.440 61 S N -1.053 114.680 115.700 0.054 0.000 2.606 61 S HA 0.123 4.593 4.470 0.001 0.000 0.257 61 S C 1.122 175.754 174.600 0.053 0.000 1.327 61 S CA -0.304 57.928 58.200 0.053 0.000 0.984 61 S CB 1.122 64.360 63.200 0.062 0.000 0.941 61 S HN 0.368 nan 8.310 nan 0.000 0.576 62 G N -0.639 108.193 108.800 0.053 0.000 3.233 62 G HA2 0.225 4.185 3.960 0.001 0.000 0.227 62 G HA3 0.225 4.185 3.960 0.001 0.000 0.227 62 G C 0.899 175.834 174.900 0.058 0.000 1.175 62 G CA 0.003 45.133 45.100 0.050 0.000 0.781 62 G HN 0.549 nan 8.290 nan 0.000 0.542 63 V N 0.919 120.875 119.914 0.070 0.000 2.370 63 V HA -0.121 4.000 4.120 0.001 0.000 0.252 63 V C 1.336 177.469 176.094 0.066 0.000 1.068 63 V CA 2.073 64.421 62.300 0.080 0.000 1.061 63 V CB -0.806 31.072 31.823 0.092 0.000 0.656 63 V HN 0.624 nan 8.190 nan 0.000 0.455 64 I N -3.878 116.724 120.570 0.053 0.000 2.969 64 I HA 0.528 4.699 4.170 0.001 0.000 0.307 64 I C -0.488 175.651 176.117 0.035 0.000 1.149 64 I CA -1.063 60.261 61.300 0.039 0.000 1.008 64 I CB 1.890 39.909 38.000 0.032 0.000 1.232 64 I HN -0.155 nan 8.210 nan 0.000 0.435 65 Q N 1.785 121.603 119.800 0.029 0.000 2.337 65 Q HA 0.159 4.500 4.340 0.001 0.000 0.270 65 Q C 1.042 177.063 176.000 0.034 0.000 1.002 65 Q CA 0.316 56.136 55.803 0.029 0.000 0.888 65 Q CB 1.401 30.154 28.738 0.025 0.000 1.222 65 Q HN 0.893 nan 8.270 nan 0.000 0.400 66 S N 0.500 116.220 115.700 0.033 0.000 2.436 66 S HA -0.031 4.439 4.470 0.001 0.000 0.228 66 S C 0.780 175.402 174.600 0.038 0.000 1.014 66 S CA 0.617 58.838 58.200 0.035 0.000 0.950 66 S CB -0.003 63.216 63.200 0.031 0.000 0.784 66 S HN 0.673 nan 8.310 nan 0.000 0.504 67 E N 0.548 120.769 120.200 0.035 0.000 2.214 67 E HA 0.606 4.956 4.350 0.001 0.000 0.274 67 E C 0.362 176.990 176.600 0.047 0.000 0.977 67 E CA -0.696 55.726 56.400 0.037 0.000 0.827 67 E CB 0.402 30.118 29.700 0.027 0.000 1.130 67 E HN 1.553 nan 8.360 nan 0.000 0.394 68 G N -0.591 108.244 108.800 0.059 0.000 2.692 68 G HA2 -0.116 3.845 3.960 0.001 0.000 0.686 68 G HA3 -0.116 3.845 3.960 0.001 0.000 0.686 68 G C 0.127 175.115 174.900 0.147 0.000 1.243 68 G CA 0.167 45.316 45.100 0.081 0.000 0.782 68 G HN 1.430 nan 8.290 nan 0.000 0.625 69 Y N 1.733 122.031 120.300 -0.004 0.000 2.262 69 Y HA 0.103 4.653 4.550 0.001 0.000 0.295 69 Y C 2.931 178.848 175.900 0.028 0.000 1.121 69 Y CA 2.031 60.134 58.100 0.004 0.000 1.144 69 Y CB -0.474 37.975 38.460 -0.018 0.000 1.043 69 Y HN 0.813 nan 8.280 nan 0.000 0.528 70 R N 0.692 121.177 120.500 -0.026 0.000 2.224 70 R HA -0.306 4.034 4.340 0.001 0.000 0.251 70 R C 1.926 178.154 176.300 -0.119 0.000 1.123 70 R CA 2.833 58.861 56.100 -0.119 0.000 0.944 70 R CB -0.462 29.807 30.300 -0.052 0.000 0.910 70 R HN 0.516 nan 8.270 nan 0.000 0.440 71 E N -0.616 119.548 120.200 -0.061 0.000 2.208 71 E HA -0.081 4.270 4.350 0.001 0.000 0.193 71 E C 2.114 178.688 176.600 -0.043 0.000 0.988 71 E CA 1.037 57.407 56.400 -0.049 0.000 0.828 71 E CB 0.065 29.756 29.700 -0.016 0.000 0.763 71 E HN 0.345 nan 8.360 nan 0.000 0.478 72 S N -0.052 115.627 115.700 -0.035 0.000 2.368 72 S HA -0.159 4.311 4.470 0.001 0.000 0.224 72 S C 1.815 176.376 174.600 -0.065 0.000 1.029 72 S CA 0.687 58.885 58.200 -0.004 0.000 0.988 72 S CB -0.270 62.984 63.200 0.090 0.000 0.838 72 S HN 0.409 nan 8.310 nan 0.000 0.462 73 H N 1.294 120.120 119.070 -0.407 0.000 2.352 73 H HA -0.072 4.485 4.556 0.001 0.000 0.299 73 H C 2.213 177.487 175.328 -0.090 0.000 1.097 73 H CA 1.541 57.341 56.048 -0.414 0.000 1.311 73 H CB -0.259 29.033 29.762 -0.783 0.000 1.377 73 H HN 0.396 nan 8.280 nan 0.000 0.504 74 A N 1.221 123.989 122.820 -0.088 0.000 1.877 74 A HA -0.160 4.160 4.320 0.001 0.000 0.216 74 A C 2.508 180.050 177.584 -0.071 0.000 1.186 74 A CA 1.510 53.475 52.037 -0.119 0.000 0.620 74 A CB -0.912 17.991 19.000 -0.162 0.000 0.822 74 A HN 0.433 nan 8.150 nan 0.000 0.443 75 L N -1.826 119.371 121.223 -0.043 0.000 2.201 75 L HA -0.095 4.245 4.340 0.001 0.000 0.212 75 L C 2.215 179.059 176.870 -0.045 0.000 1.105 75 L CA 2.009 56.832 54.840 -0.028 0.000 0.775 75 L CB -0.704 41.349 42.059 -0.011 0.000 0.913 75 L HN 0.523 nan 8.230 nan 0.000 0.440 76 Y N -0.880 119.317 120.300 -0.172 0.000 2.163 76 Y HA -0.247 4.304 4.550 0.000 0.000 0.288 76 Y C 2.680 178.410 175.900 -0.283 0.000 1.136 76 Y CA 2.047 60.006 58.100 -0.236 0.000 1.147 76 Y CB -0.250 38.028 38.460 -0.302 0.000 0.987 76 Y HN 0.301 nan 8.280 nan 0.000 0.509 77 H N -0.620 118.392 119.070 -0.097 0.000 2.423 77 H HA -0.037 4.519 4.556 0.001 0.000 0.297 77 H C 2.266 177.520 175.328 -0.124 0.000 1.075 77 H CA 1.109 57.079 56.048 -0.129 0.000 1.342 77 H CB -0.396 29.283 29.762 -0.138 0.000 1.395 77 H HN 0.520 nan 8.280 nan 0.000 0.530 78 A N 0.343 123.156 122.820 -0.011 0.000 1.930 78 A HA -0.128 4.193 4.320 0.001 0.000 0.217 78 A C 2.581 180.131 177.584 -0.057 0.000 1.175 78 A CA 1.837 53.873 52.037 -0.001 0.000 0.627 78 A CB -0.668 18.340 19.000 0.013 0.000 0.815 78 A HN 0.329 nan 8.150 nan 0.000 0.443 79 T N -0.018 114.444 114.554 -0.153 0.000 2.777 79 T HA -0.098 4.252 4.350 0.001 0.000 0.266 79 T C 2.003 176.577 174.700 -0.210 0.000 1.040 79 T CA 1.444 63.424 62.100 -0.200 0.000 1.141 79 T CB -0.239 68.456 68.868 -0.287 0.000 0.868 79 T HN 0.267 nan 8.240 nan 0.000 0.444 80 M N 1.409 120.831 119.600 -0.296 0.000 2.082 80 M HA -0.096 4.385 4.480 0.001 0.000 0.258 80 M C 2.180 178.487 176.300 0.012 0.000 1.069 80 M CA 1.630 56.797 55.300 -0.221 0.000 1.102 80 M CB -1.060 31.395 32.600 -0.243 0.000 1.336 80 M HN 0.381 nan 8.290 nan 0.000 0.404 81 E N -0.271 119.969 120.200 0.067 0.000 2.204 81 E HA -0.089 4.261 4.350 0.001 0.000 0.194 81 E C 1.974 178.641 176.600 0.112 0.000 0.989 81 E CA 1.041 57.527 56.400 0.143 0.000 0.824 81 E CB -0.045 29.711 29.700 0.093 0.000 0.756 81 E HN 0.503 nan 8.360 nan 0.000 0.477 82 A N 0.943 123.785 122.820 0.038 0.000 1.930 82 A HA -0.043 4.277 4.320 0.001 0.000 0.215 82 A C 2.109 179.703 177.584 0.016 0.000 1.176 82 A CA 0.500 52.551 52.037 0.023 0.000 0.632 82 A CB -0.333 18.652 19.000 -0.024 0.000 0.819 82 A HN 0.120 nan 8.150 nan 0.000 0.445 83 L N -1.411 119.795 121.223 -0.028 0.000 2.141 83 L HA -0.194 4.146 4.340 0.001 0.000 0.209 83 L C 2.440 179.294 176.870 -0.027 0.000 1.094 83 L CA 1.372 56.174 54.840 -0.063 0.000 0.763 83 L CB -0.625 41.350 42.059 -0.139 0.000 0.908 83 L HN 0.508 nan 8.230 nan 0.000 0.437 84 H N -0.630 118.431 119.070 -0.015 0.000 2.352 84 H HA -0.154 4.402 4.556 0.001 0.000 0.299 84 H C 2.208 177.552 175.328 0.028 0.000 1.097 84 H CA 1.628 57.681 56.048 0.009 0.000 1.311 84 H CB -0.120 29.653 29.762 0.018 0.000 1.377 84 H HN 0.335 nan 8.280 nan 0.000 0.504 85 G N -0.751 108.152 108.800 0.171 0.000 2.421 85 G HA2 -0.161 3.799 3.960 0.001 0.000 0.217 85 G HA3 -0.161 3.799 3.960 0.001 0.000 0.217 85 G C 1.742 176.715 174.900 0.122 0.000 1.143 85 G CA 0.851 46.038 45.100 0.144 0.000 0.784 85 G HN 0.263 nan 8.290 nan 0.000 0.541 86 V N 1.460 121.420 119.914 0.078 0.000 2.323 86 V HA -0.120 4.000 4.120 0.001 0.000 0.244 86 V C 3.228 179.346 176.094 0.040 0.000 1.041 86 V CA 2.372 64.703 62.300 0.051 0.000 1.025 86 V CB -0.486 31.335 31.823 -0.005 0.000 0.656 86 V HN 0.621 nan 8.190 nan 0.000 0.451 87 T N -2.782 111.781 114.554 0.016 0.000 3.067 87 T HA 0.011 4.361 4.350 0.001 0.000 0.257 87 T C 0.996 175.717 174.700 0.035 0.000 1.105 87 T CA -0.086 62.016 62.100 0.003 0.000 1.104 87 T CB -0.252 68.587 68.868 -0.049 0.000 0.925 87 T HN 0.394 nan 8.240 nan 0.000 0.498 88 R N 1.176 121.718 120.500 0.070 0.000 3.092 88 R HA -0.134 4.206 4.340 0.001 0.000 0.245 88 R C 1.171 177.518 176.300 0.078 0.000 0.881 88 R CA 0.400 56.554 56.100 0.090 0.000 0.614 88 R CB -1.780 28.571 30.300 0.085 0.000 1.128 88 R HN 0.834 nan 8.270 nan 0.000 0.483 89 G N -0.933 107.920 108.800 0.089 0.000 3.131 89 G HA2 -0.189 3.771 3.960 0.001 0.000 0.198 89 G HA3 -0.189 3.771 3.960 0.001 0.000 0.198 89 G C -0.657 174.266 174.900 0.038 0.000 1.435 89 G CA -0.223 44.920 45.100 0.072 0.000 1.016 89 G HN 0.243 nan 8.290 nan 0.000 0.499 90 E N 0.751 120.956 120.200 0.009 0.000 2.186 90 E HA 0.432 4.783 4.350 0.001 0.000 0.255 90 E C -0.341 176.231 176.600 -0.047 0.000 0.881 90 E CA -0.618 55.774 56.400 -0.014 0.000 0.752 90 E CB 1.386 31.085 29.700 -0.002 0.000 1.176 90 E HN 0.431 nan 8.360 nan 0.000 0.421 91 M N 4.842 124.388 119.600 -0.089 0.000 3.705 91 M HA 0.151 4.631 4.480 0.001 0.000 0.191 91 M C -1.206 175.051 176.300 -0.070 0.000 1.570 91 M CA 0.412 55.642 55.300 -0.117 0.000 1.714 91 M CB -0.511 31.977 32.600 -0.187 0.000 1.148 91 M HN 0.306 nan 8.290 nan 0.000 0.547 92 L N 1.102 122.295 121.223 -0.051 0.000 2.422 92 L HA 0.474 4.814 4.340 0.001 0.000 0.264 92 L C -0.282 176.564 176.870 -0.039 0.000 0.984 92 L CA -0.691 54.127 54.840 -0.036 0.000 0.819 92 L CB 2.285 44.331 42.059 -0.021 0.000 1.330 92 L HN 0.449 nan 8.230 nan 0.000 0.410 93 L N 0.718 121.916 121.223 -0.041 0.000 3.405 93 L HA 0.364 4.705 4.340 0.001 0.000 0.176 93 L C 2.130 178.977 176.870 -0.038 0.000 1.340 93 L CA 0.721 55.532 54.840 -0.048 0.000 0.975 93 L CB -0.672 41.348 42.059 -0.064 0.000 1.509 93 L HN 0.806 nan 8.230 nan 0.000 0.646 94 G N 0.291 109.069 108.800 -0.037 0.000 2.469 94 G HA2 -0.308 3.653 3.960 0.001 0.000 0.219 94 G HA3 -0.308 3.653 3.960 0.001 0.000 0.219 94 G C 1.640 176.530 174.900 -0.016 0.000 1.150 94 G CA 1.299 46.383 45.100 -0.027 0.000 0.763 94 G HN 0.466 nan 8.290 nan 0.000 0.561 95 S N -0.419 115.274 115.700 -0.011 0.000 2.595 95 S HA 0.214 4.684 4.470 0.001 0.000 0.235 95 S C 1.334 175.930 174.600 -0.007 0.000 0.974 95 S CA 0.381 58.578 58.200 -0.005 0.000 0.942 95 S CB -0.130 63.071 63.200 0.001 0.000 0.766 95 S HN 0.249 nan 8.310 nan 0.000 0.536 96 L N 1.009 122.225 121.223 -0.012 0.000 3.347 96 L HA 0.413 4.753 4.340 0.001 0.000 0.306 96 L C -0.096 176.764 176.870 -0.016 0.000 1.301 96 L CA -0.526 54.307 54.840 -0.011 0.000 0.985 96 L CB 0.550 42.602 42.059 -0.012 0.000 1.400 96 L HN 0.201 nan 8.230 nan 0.000 0.601 97 L N 2.041 123.254 121.223 -0.017 0.000 3.739 97 L HA -0.251 4.089 4.340 0.001 0.000 0.442 97 L C 0.364 177.216 176.870 -0.030 0.000 1.241 97 L CA 1.338 56.166 54.840 -0.020 0.000 0.819 97 L CB -1.033 41.017 42.059 -0.015 0.000 1.679 97 L HN 0.691 nan 8.230 nan 0.000 0.889 98 R N -1.705 118.773 120.500 -0.037 0.000 2.774 98 R HA 0.888 5.228 4.340 0.001 0.000 0.272 98 R C -0.613 175.653 176.300 -0.057 0.000 1.000 98 R CA -0.342 55.727 56.100 -0.052 0.000 0.906 98 R CB 2.052 32.317 30.300 -0.058 0.000 1.227 98 R HN 0.107 nan 8.270 nan 0.000 0.468 99 T N 0.200 114.713 114.554 -0.069 0.000 2.864 99 T HA 0.616 4.967 4.350 0.001 0.000 0.299 99 T C -1.264 173.387 174.700 -0.082 0.000 1.166 99 T CA -0.416 61.642 62.100 -0.070 0.000 1.007 99 T CB 1.831 70.662 68.868 -0.060 0.000 1.219 99 T HN 0.761 nan 8.240 nan 0.000 0.506 100 V N -0.045 119.822 119.914 -0.079 0.000 2.876 100 V HA 1.014 5.135 4.120 0.001 0.000 0.312 100 V C -0.038 176.009 176.094 -0.078 0.000 1.085 100 V CA -0.652 61.597 62.300 -0.086 0.000 0.945 100 V CB 1.747 33.519 31.823 -0.084 0.000 1.017 100 V HN 1.190 nan 8.190 nan 0.000 0.428 101 G N 3.780 112.526 108.800 -0.090 0.000 2.938 101 G HA2 0.635 4.596 3.960 0.001 0.000 0.308 101 G HA3 0.635 4.596 3.960 0.001 0.000 0.308 101 G C -0.927 173.913 174.900 -0.100 0.000 1.422 101 G CA -0.540 44.512 45.100 -0.080 0.000 1.071 101 G HN 0.772 nan 8.290 nan 0.000 0.530 102 L N 1.168 122.356 121.223 -0.058 0.000 2.334 102 L HA 0.696 5.037 4.340 0.001 0.000 0.270 102 L C 0.433 177.306 176.870 0.005 0.000 1.018 102 L CA -1.163 53.651 54.840 -0.042 0.000 0.811 102 L CB 2.257 44.318 42.059 0.002 0.000 1.271 102 L HN 0.367 nan 8.230 nan 0.000 0.443 103 R N 1.492 121.993 120.500 0.003 0.000 2.740 103 R HA 0.680 5.020 4.340 0.001 0.000 0.282 103 R C -1.735 174.595 176.300 0.049 0.000 0.969 103 R CA -0.528 55.555 56.100 -0.028 0.000 0.918 103 R CB 1.870 32.175 30.300 0.009 0.000 1.175 103 R HN 0.512 nan 8.270 nan 0.000 0.464 104 F N 0.568 120.495 119.950 -0.038 0.000 2.608 104 F HA 0.812 5.339 4.527 0.001 0.000 0.309 104 F C -1.710 174.067 175.800 -0.039 0.000 1.103 104 F CA -1.083 56.885 58.000 -0.052 0.000 0.954 104 F CB 1.566 40.531 39.000 -0.057 0.000 1.267 104 F HN 0.551 nan 8.300 nan 0.000 0.444 105 A N 2.388 125.336 122.820 0.214 0.000 2.365 105 A HA 0.882 5.203 4.320 0.001 0.000 0.318 105 A C -1.764 175.917 177.584 0.162 0.000 1.091 105 A CA -0.933 51.182 52.037 0.130 0.000 0.763 105 A CB 1.775 20.788 19.000 0.022 0.000 1.248 105 A HN 0.952 nan 8.150 nan 0.000 0.442 106 V N 2.466 122.468 119.914 0.147 0.000 2.577 106 V HA 0.557 4.677 4.120 0.001 0.000 0.303 106 V C -1.118 175.031 176.094 0.092 0.000 1.042 106 V CA -0.438 61.931 62.300 0.115 0.000 0.872 106 V CB 1.389 33.292 31.823 0.132 0.000 0.998 106 V HN 0.808 nan 8.190 nan 0.000 0.423 107 L N 4.850 126.123 121.223 0.083 0.000 2.386 107 L HA 0.734 5.074 4.340 0.001 0.000 0.271 107 L C -0.436 176.574 176.870 0.233 0.000 0.993 107 L CA -0.372 54.532 54.840 0.106 0.000 0.819 107 L CB 1.835 43.852 42.059 -0.070 0.000 1.294 107 L HN 0.750 nan 8.230 nan 0.000 0.414 108 R N 3.023 123.740 120.500 0.362 0.000 2.561 108 R HA 0.835 5.176 4.340 0.001 0.000 0.297 108 R C -0.851 175.733 176.300 0.474 0.000 0.969 108 R CA -0.094 56.230 56.100 0.373 0.000 0.879 108 R CB 1.736 32.166 30.300 0.217 0.000 1.178 108 R HN 0.881 nan 8.270 nan 0.000 0.445 109 G N 1.868 110.903 108.800 0.391 0.000 2.315 109 G HA2 0.008 3.969 3.960 0.001 0.000 0.294 109 G HA3 0.008 3.969 3.960 0.001 0.000 0.294 109 G C -1.949 173.018 174.900 0.112 0.000 1.300 109 G CA -0.862 44.224 45.100 -0.024 0.000 0.843 109 G HN 0.493 nan 8.290 nan 0.000 0.527 110 N N 1.269 119.906 118.700 -0.105 0.000 2.462 110 N HA 0.432 5.172 4.740 0.001 0.000 0.242 110 N C -1.541 174.001 175.510 0.054 0.000 1.010 110 N CA -2.194 50.933 53.050 0.129 0.000 0.939 110 N CB 1.990 40.527 38.487 0.083 0.000 1.127 110 N HN 0.199 nan 8.380 nan 0.000 0.509 111 P HA 0.076 nan 4.420 nan 0.000 0.257 111 P C -0.677 176.438 177.300 -0.309 0.000 1.281 111 P CA 0.267 63.347 63.100 -0.033 0.000 0.826 111 P CB 0.035 31.640 31.700 -0.158 0.000 1.237 112 Y N -0.689 119.596 120.300 -0.024 0.000 2.568 112 Y HA 0.479 5.029 4.550 0.001 0.000 0.327 112 Y C 2.345 178.238 175.900 -0.011 0.000 1.163 112 Y CA -0.222 57.865 58.100 -0.021 0.000 1.219 112 Y CB 0.044 38.464 38.460 -0.067 0.000 1.308 112 Y HN -0.257 nan 8.280 nan 0.000 0.503 113 E N 0.188 120.499 120.200 0.186 0.000 2.028 113 E HA -0.069 4.282 4.350 0.001 0.000 0.190 113 E C 1.117 177.747 176.600 0.050 0.000 0.984 113 E CA 1.196 57.644 56.400 0.081 0.000 0.800 113 E CB -0.618 29.160 29.700 0.130 0.000 0.758 113 E HN 0.388 nan 8.360 nan 0.000 0.448 114 S N 0.304 116.054 115.700 0.084 0.000 2.516 114 S HA 0.374 4.845 4.470 0.001 0.000 0.282 114 S C 1.207 175.838 174.600 0.052 0.000 1.286 114 S CA 0.765 58.994 58.200 0.049 0.000 1.066 114 S CB 0.804 64.024 63.200 0.035 0.000 0.884 114 S HN 0.640 nan 8.310 nan 0.000 0.491 115 E N 3.545 123.760 120.200 0.025 0.000 2.516 115 E HA 0.130 4.480 4.350 0.001 0.000 0.199 115 E C 1.829 178.452 176.600 0.038 0.000 1.069 115 E CA 1.126 57.540 56.400 0.023 0.000 0.876 115 E CB -0.674 29.026 29.700 -0.000 0.000 0.843 115 E HN 0.924 nan 8.360 nan 0.000 0.530 116 A N 0.675 123.517 122.820 0.036 0.000 2.021 116 A HA -0.002 4.318 4.320 0.001 0.000 0.216 116 A C 1.995 179.613 177.584 0.057 0.000 1.163 116 A CA 1.013 53.069 52.037 0.033 0.000 0.676 116 A CB 0.090 19.099 19.000 0.014 0.000 0.818 116 A HN 0.327 nan 8.150 nan 0.000 0.453 117 E N -0.044 120.204 120.200 0.079 0.000 2.219 117 E HA 0.016 4.367 4.350 0.001 0.000 0.198 117 E C 1.449 178.224 176.600 0.292 0.000 0.998 117 E CA 0.769 57.264 56.400 0.158 0.000 0.818 117 E CB -0.813 28.922 29.700 0.058 0.000 0.741 117 E HN 0.758 nan 8.360 nan 0.000 0.477 118 G N 1.003 109.928 108.800 0.208 0.000 2.598 118 G HA2 -0.263 3.697 3.960 0.001 0.000 0.244 118 G HA3 -0.263 3.697 3.960 0.001 0.000 0.244 118 G C -0.723 174.339 174.900 0.269 0.000 1.302 118 G CA -0.031 45.166 45.100 0.162 0.000 0.903 118 G HN 0.214 nan 8.290 nan 0.000 0.575 119 D N -0.152 120.337 120.400 0.149 0.000 2.255 119 D HA 0.634 5.274 4.640 0.001 0.000 0.249 119 D C -0.188 176.198 176.300 0.143 0.000 1.078 119 D CA 0.359 54.472 54.000 0.189 0.000 0.896 119 D CB 0.636 41.488 40.800 0.086 0.000 1.194 119 D HN 0.471 nan 8.370 nan 0.000 0.429 120 W N 1.301 122.708 121.300 0.179 0.000 2.902 120 W HA 0.638 5.299 4.660 0.001 0.000 0.346 120 W C -0.596 176.034 176.519 0.185 0.000 1.139 120 W CA -0.801 56.668 57.345 0.206 0.000 1.139 120 W CB 1.187 30.819 29.460 0.286 0.000 1.439 120 W HN 0.097 nan 8.180 nan 0.000 0.558 121 I N 1.699 122.484 120.570 0.359 0.000 2.686 121 I HA 0.751 4.921 4.170 0.001 0.000 0.295 121 I C -1.156 175.089 176.117 0.213 0.000 1.114 121 I CA -0.899 60.545 61.300 0.241 0.000 1.038 121 I CB 1.489 39.563 38.000 0.125 0.000 1.238 121 I HN 0.494 nan 8.210 nan 0.000 0.420 122 A N 6.786 129.701 122.820 0.158 0.000 2.356 122 A HA 0.758 5.078 4.320 0.001 0.000 0.310 122 A C -1.559 176.063 177.584 0.063 0.000 1.075 122 A CA -0.467 51.633 52.037 0.105 0.000 0.746 122 A CB 1.665 20.708 19.000 0.071 0.000 1.221 122 A HN 0.408 nan 8.150 nan 0.000 0.443 123 V N 2.172 122.111 119.914 0.041 0.000 2.417 123 V HA 0.592 4.713 4.120 0.001 0.000 0.291 123 V C 0.008 176.104 176.094 0.004 0.000 1.024 123 V CA -0.227 62.080 62.300 0.013 0.000 0.861 123 V CB 1.661 33.463 31.823 -0.036 0.000 0.985 123 V HN 0.894 nan 8.190 nan 0.000 0.436 124 S N 6.065 121.767 115.700 0.005 0.000 2.532 124 S HA 0.781 5.252 4.470 0.001 0.000 0.299 124 S C -0.753 173.802 174.600 -0.076 0.000 1.105 124 S CA -0.544 57.626 58.200 -0.050 0.000 1.018 124 S CB 1.362 64.534 63.200 -0.046 0.000 1.021 124 S HN 0.510 nan 8.310 nan 0.000 0.483 125 L N 3.374 124.478 121.223 -0.198 0.000 2.362 125 L HA 0.709 5.050 4.340 0.001 0.000 0.271 125 L C -1.244 175.404 176.870 -0.370 0.000 1.002 125 L CA -0.944 53.790 54.840 -0.176 0.000 0.818 125 L CB 1.495 43.487 42.059 -0.113 0.000 1.298 125 L HN 0.710 nan 8.230 nan 0.000 0.420 126 Y N 1.371 121.475 120.300 -0.327 0.000 2.482 126 Y HA 0.766 5.316 4.550 0.001 0.000 0.334 126 Y C -0.311 175.544 175.900 -0.075 0.000 1.091 126 Y CA -0.172 57.761 58.100 -0.278 0.000 1.027 126 Y CB 2.146 40.446 38.460 -0.268 0.000 1.306 126 Y HN 0.717 nan 8.280 nan 0.000 0.446 127 G N 1.895 110.114 108.800 -0.969 0.000 2.452 127 G HA2 0.434 4.395 3.960 0.001 0.000 0.224 127 G HA3 0.434 4.395 3.960 0.001 0.000 0.224 127 G C -1.081 173.524 174.900 -0.491 0.000 1.208 127 G CA -0.172 44.511 45.100 -0.694 0.000 0.946 127 G HN 1.063 nan 8.290 nan 0.000 0.481 128 T N -1.831 112.567 114.554 -0.260 0.000 2.926 128 T HA 0.808 5.158 4.350 0.001 0.000 0.289 128 T C -0.650 173.964 174.700 -0.144 0.000 1.054 128 T CA -0.618 61.382 62.100 -0.166 0.000 1.015 128 T CB 2.189 70.982 68.868 -0.126 0.000 1.167 128 T HN 1.364 nan 8.240 nan 0.000 0.526 129 I N -0.065 120.401 120.570 -0.173 0.000 2.692 129 I HA 0.679 4.849 4.170 0.001 0.000 0.293 129 I C -0.334 175.613 176.117 -0.284 0.000 1.200 129 I CA -0.137 61.046 61.300 -0.195 0.000 1.036 129 I CB 1.465 39.364 38.000 -0.168 0.000 1.258 129 I HN 1.232 nan 8.210 nan 0.000 0.421 130 G N 4.154 112.837 108.800 -0.196 0.000 2.325 130 G HA2 0.547 4.507 3.960 0.001 0.000 0.295 130 G HA3 0.547 4.507 3.960 0.001 0.000 0.295 130 G C -1.410 173.429 174.900 -0.103 0.000 1.274 130 G CA -0.201 44.794 45.100 -0.175 0.000 0.857 130 G HN 0.925 nan 8.290 nan 0.000 0.499 131 A N 0.008 122.783 122.820 -0.076 0.000 2.448 131 A HA 0.604 4.924 4.320 0.001 0.000 0.239 131 A C -0.830 176.726 177.584 -0.046 0.000 1.080 131 A CA -0.001 52.006 52.037 -0.050 0.000 0.779 131 A CB -0.074 18.905 19.000 -0.035 0.000 1.026 131 A HN 0.358 nan 8.150 nan 0.000 0.499 132 P HA -0.078 nan 4.420 nan 0.000 0.220 132 P C -0.152 177.130 177.300 -0.029 0.000 1.144 132 P CA 0.982 64.062 63.100 -0.033 0.000 0.800 132 P CB -0.135 31.550 31.700 -0.026 0.000 0.772 133 I N -1.407 119.147 120.570 -0.027 0.000 2.371 133 I HA 0.128 4.299 4.170 0.001 0.000 0.290 133 I C 1.981 178.083 176.117 -0.025 0.000 1.028 133 I CA -0.552 60.735 61.300 -0.022 0.000 1.345 133 I CB 0.783 38.773 38.000 -0.017 0.000 1.407 133 I HN -0.171 nan 8.210 nan 0.000 0.501 134 K N 5.709 126.096 120.400 -0.022 0.000 2.056 134 K HA -0.253 4.067 4.320 0.001 0.000 0.225 134 K C 1.855 178.443 176.600 -0.021 0.000 1.053 134 K CA 2.435 58.709 56.287 -0.022 0.000 0.966 134 K CB -1.933 30.557 32.500 -0.016 0.000 0.735 134 K HN 0.992 nan 8.250 nan 0.000 0.455 135 G N -0.360 108.431 108.800 -0.015 0.000 2.712 135 G HA2 0.294 4.254 3.960 0.001 0.000 0.212 135 G HA3 0.294 4.254 3.960 0.001 0.000 0.212 135 G C 0.711 175.605 174.900 -0.010 0.000 1.142 135 G CA 0.281 45.375 45.100 -0.010 0.000 0.789 135 G HN 0.460 nan 8.290 nan 0.000 0.535 136 L N 2.287 123.499 121.223 -0.017 0.000 2.375 136 L HA 0.388 4.728 4.340 0.001 0.000 0.276 136 L C 0.153 176.997 176.870 -0.044 0.000 1.162 136 L CA -0.203 54.626 54.840 -0.019 0.000 0.991 136 L CB -0.353 41.696 42.059 -0.018 0.000 1.315 136 L HN 0.389 nan 8.230 nan 0.000 0.431 137 E N 1.701 121.877 120.200 -0.040 0.000 2.422 137 E HA 0.442 4.792 4.350 0.001 0.000 0.280 137 E C -1.638 174.947 176.600 -0.026 0.000 1.091 137 E CA -0.863 55.474 56.400 -0.105 0.000 0.849 137 E CB 1.840 31.473 29.700 -0.113 0.000 1.353 137 E HN 0.446 nan 8.360 nan 0.000 0.449 138 H N -1.401 117.665 119.070 -0.007 0.000 2.960 138 H HA 0.550 5.106 4.556 0.001 0.000 0.338 138 H C -0.893 174.435 175.328 -0.001 0.000 1.261 138 H CA -0.928 55.122 56.048 0.004 0.000 1.136 138 H CB 0.594 30.364 29.762 0.015 0.000 1.875 138 H HN 0.507 nan 8.280 nan 0.000 0.550 139 E N -0.234 120.151 120.200 0.308 0.000 2.408 139 E HA 0.379 4.730 4.350 0.001 0.000 0.259 139 E C -0.470 176.311 176.600 0.301 0.000 1.110 139 E CA 0.146 56.675 56.400 0.215 0.000 0.929 139 E CB 0.740 30.594 29.700 0.257 0.000 0.971 139 E HN 0.594 nan 8.360 nan 0.000 0.438 140 T N 1.076 115.738 114.554 0.181 0.000 2.932 140 T HA 0.543 4.894 4.350 0.001 0.000 0.318 140 T C -2.010 172.861 174.700 0.285 0.000 1.265 140 T CA -0.581 61.646 62.100 0.212 0.000 1.036 140 T CB 0.499 69.427 68.868 0.100 0.000 1.209 140 T HN 0.345 nan 8.240 nan 0.000 0.484 141 F N 1.233 121.261 119.950 0.130 0.000 2.613 141 F HA 0.786 5.313 4.527 0.001 0.000 0.310 141 F C -0.065 175.796 175.800 0.102 0.000 1.085 141 F CA 0.057 58.154 58.000 0.162 0.000 0.945 141 F CB 2.503 41.608 39.000 0.176 0.000 1.298 141 F HN 0.882 nan 8.300 nan 0.000 0.455 142 G N 1.883 110.685 108.800 0.003 0.000 2.733 142 G HA2 0.569 4.530 3.960 0.001 0.000 0.297 142 G HA3 0.569 4.530 3.960 0.001 0.000 0.297 142 G C -2.662 172.244 174.900 0.011 0.000 1.452 142 G CA -0.652 44.492 45.100 0.073 0.000 0.940 142 G HN 0.633 nan 8.290 nan 0.000 0.547 143 V N 0.480 120.448 119.914 0.089 0.000 2.668 143 V HA 0.845 4.966 4.120 0.001 0.000 0.304 143 V C 0.356 176.493 176.094 0.072 0.000 1.071 143 V CA -0.181 62.163 62.300 0.073 0.000 0.894 143 V CB 1.974 33.872 31.823 0.126 0.000 1.008 143 V HN 1.285 nan 8.190 nan 0.000 0.425 144 G N 4.576 113.409 108.800 0.055 0.000 2.530 144 G HA2 0.806 4.766 3.960 0.001 0.000 0.316 144 G HA3 0.806 4.766 3.960 0.001 0.000 0.316 144 G C -1.192 173.765 174.900 0.094 0.000 1.298 144 G CA -0.481 44.660 45.100 0.068 0.000 0.948 144 G HN 0.573 nan 8.290 nan 0.000 0.486 145 I N 1.804 122.455 120.570 0.135 0.000 2.509 145 I HA 0.463 4.633 4.170 0.001 0.000 0.293 145 I C -0.698 175.587 176.117 0.281 0.000 1.020 145 I CA -0.945 60.481 61.300 0.210 0.000 1.088 145 I CB 2.618 40.745 38.000 0.213 0.000 1.267 145 I HN 0.422 nan 8.210 nan 0.000 0.430 146 N N 3.131 122.031 118.700 0.334 0.000 2.591 146 N HA 0.271 5.012 4.740 0.001 0.000 0.263 146 N C -1.169 174.395 175.510 0.090 0.000 1.308 146 N CA -0.654 52.541 53.050 0.241 0.000 0.837 146 N CB 1.481 40.002 38.487 0.058 0.000 1.548 146 N HN 0.534 nan 8.380 nan 0.000 0.493 147 H N 1.729 120.511 119.070 -0.480 0.000 2.582 147 H HA 0.546 5.103 4.556 0.001 0.000 0.345 147 H C -0.347 174.683 175.328 -0.497 0.000 1.104 147 H CA -0.271 55.096 56.048 -1.136 0.000 1.390 147 H CB 1.111 29.923 29.762 -1.583 0.000 1.461 147 H HN 0.573 nan 8.280 nan 0.000 0.551 148 I N 0.000 120.290 120.570 -0.467 0.000 2.984 148 I HA 0.000 4.170 4.170 0.001 0.000 0.288 148 I CA 0.000 61.127 61.300 -0.289 0.000 1.566 148 I CB 0.000 37.921 38.000 -0.131 0.000 1.214 148 I HN 0.000 nan 8.210 nan 0.000 0.494