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 2fpo_1_A DATA FIRST_RESID 10 DATA SEQUENCE GQIRIIGGQW RGRKLPVPDS XXXXXXTDRV RETLFNWLAP VIVDAQCLDC DATA SEQUENCE FAGSGALGLE ALSRYAAGAT LIEXDRAVSQ QLIKNLATLK AGNARVVNSN DATA SEQUENCE AXSFLAQKGT PHNIVFVDPP FRRGLLEETI NLLEDNGWLA DEALIYVESE DATA SEQUENCE VENGLPTVPA NWSLHREKVA GQVAYRLYQR EAQ 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 10 G HA2 0.000 nan 3.960 nan 0.000 0.244 10 G HA3 0.000 3.952 3.960 -0.013 0.000 0.244 10 G C 0.000 174.887 174.900 -0.021 0.000 0.946 10 G CA 0.000 45.091 45.100 -0.015 0.000 0.502 11 Q N 1.259 121.045 119.800 -0.022 0.000 2.375 11 Q HA 0.524 4.856 4.340 -0.013 0.000 0.271 11 Q C -0.918 175.064 176.000 -0.030 0.000 1.074 11 Q CA -0.944 54.842 55.803 -0.028 0.000 0.808 11 Q CB 3.024 31.746 28.738 -0.026 0.000 1.327 11 Q HN 0.409 nan 8.270 nan 0.000 0.441 12 I N 1.866 122.413 120.570 -0.038 0.000 2.433 12 I HA 0.386 4.548 4.170 -0.013 0.000 0.292 12 I C -0.016 176.074 176.117 -0.046 0.000 1.001 12 I CA -0.552 60.722 61.300 -0.042 0.000 1.119 12 I CB 1.651 39.621 38.000 -0.050 0.000 1.289 12 I HN 0.417 nan 8.210 nan 0.000 0.438 13 R N 6.248 126.722 120.500 -0.043 0.000 2.338 13 R HA 0.583 4.916 4.340 -0.013 0.000 0.317 13 R C -0.733 175.537 176.300 -0.050 0.000 0.968 13 R CA -0.698 55.377 56.100 -0.041 0.000 0.849 13 R CB 1.196 31.476 30.300 -0.035 0.000 1.128 13 R HN 0.511 nan 8.270 nan 0.000 0.448 14 I N 7.073 127.618 120.570 -0.041 0.000 2.379 14 I HA 0.036 4.199 4.170 -0.013 0.000 0.290 14 I C 1.536 177.620 176.117 -0.055 0.000 1.063 14 I CA 0.105 61.377 61.300 -0.047 0.000 1.351 14 I CB 1.034 39.044 38.000 0.017 0.000 1.410 14 I HN 0.706 nan 8.210 nan 0.000 0.505 15 I N 2.802 123.316 120.570 -0.092 0.000 3.603 15 I HA 0.421 4.584 4.170 -0.013 0.000 0.297 15 I C 0.864 176.928 176.117 -0.088 0.000 1.269 15 I CA 0.028 61.280 61.300 -0.080 0.000 1.361 15 I CB 0.007 37.961 38.000 -0.077 0.000 1.063 15 I HN 0.494 nan 8.210 nan 0.000 0.448 16 G N -0.202 108.521 108.800 -0.128 0.000 2.725 16 G HA2 0.590 4.542 3.960 -0.013 0.000 0.288 16 G HA3 0.590 4.542 3.960 -0.013 0.000 0.288 16 G C -0.213 174.585 174.900 -0.170 0.000 1.399 16 G CA -0.303 44.718 45.100 -0.132 0.000 0.859 16 G HN 0.545 nan 8.290 nan 0.000 0.479 17 G N -0.185 108.522 108.800 -0.156 0.000 2.562 17 G HA2 -0.168 3.784 3.960 -0.013 0.000 0.250 17 G HA3 -0.168 3.784 3.960 -0.013 0.000 0.250 17 G C 1.262 175.981 174.900 -0.302 0.000 1.269 17 G CA 1.222 46.175 45.100 -0.244 0.000 0.919 17 G HN 1.535 nan 8.290 nan 0.000 0.574 18 Q N -1.287 118.131 119.800 -0.635 0.000 2.224 18 Q HA -0.036 4.296 4.340 -0.013 0.000 0.203 18 Q C 1.273 177.003 176.000 -0.450 0.000 0.970 18 Q CA 1.944 57.390 55.803 -0.595 0.000 0.865 18 Q CB 0.078 28.256 28.738 -0.933 0.000 0.922 18 Q HN 0.688 nan 8.270 nan 0.000 0.445 19 W N 2.298 123.503 121.300 -0.159 0.000 3.015 19 W HA 0.358 5.016 4.660 -0.003 0.000 0.429 19 W C 0.059 176.514 176.519 -0.106 0.000 0.976 19 W CA -1.143 56.132 57.345 -0.117 0.000 2.086 19 W CB -0.325 29.061 29.460 -0.123 0.000 1.125 19 W HN 0.124 nan 8.180 nan 0.000 0.721 20 R N 0.887 121.405 120.500 0.029 0.000 2.502 20 R HA 0.248 4.581 4.340 -0.013 0.000 0.292 20 R C 1.421 177.733 176.300 0.019 0.000 0.998 20 R CA 1.801 57.899 56.100 -0.004 0.000 1.056 20 R CB 0.106 30.386 30.300 -0.035 0.000 0.939 20 R HN 0.317 nan 8.270 nan 0.000 0.411 21 G N 3.471 112.275 108.800 0.007 0.000 2.199 21 G HA2 -0.260 3.692 3.960 -0.013 0.000 0.254 21 G HA3 -0.260 3.692 3.960 -0.013 0.000 0.254 21 G C -0.006 174.900 174.900 0.010 0.000 0.982 21 G CA -0.036 45.066 45.100 0.004 0.000 0.632 21 G HN 0.579 nan 8.290 nan 0.000 0.529 22 R N 0.610 121.128 120.500 0.031 0.000 2.438 22 R HA 0.489 4.821 4.340 -0.013 0.000 0.287 22 R C 0.243 176.528 176.300 -0.025 0.000 1.077 22 R CA -0.054 56.052 56.100 0.009 0.000 1.034 22 R CB 1.049 31.362 30.300 0.022 0.000 0.993 22 R HN 0.387 nan 8.270 nan 0.000 0.459 23 K N 2.636 123.012 120.400 -0.041 0.000 2.207 23 K HA 0.528 4.840 4.320 -0.013 0.000 0.255 23 K C -0.886 175.674 176.600 -0.067 0.000 0.941 23 K CA -0.489 55.770 56.287 -0.048 0.000 0.825 23 K CB 1.114 33.592 32.500 -0.036 0.000 1.119 23 K HN 0.354 nan 8.250 nan 0.000 0.430 24 L N 4.838 126.019 121.223 -0.070 0.000 2.401 24 L HA 0.545 4.877 4.340 -0.013 0.000 0.266 24 L C -2.342 174.491 176.870 -0.063 0.000 0.991 24 L CA -2.276 52.515 54.840 -0.082 0.000 0.818 24 L CB 2.291 44.284 42.059 -0.109 0.000 1.321 24 L HN 0.585 nan 8.230 nan 0.000 0.413 25 P HA 0.160 nan 4.420 nan 0.000 0.281 25 P C -1.024 176.250 177.300 -0.043 0.000 1.252 25 P CA -0.272 62.801 63.100 -0.045 0.000 0.778 25 P CB 1.502 33.177 31.700 -0.042 0.000 0.895 26 V N 1.934 121.828 119.914 -0.033 0.000 2.409 26 V HA 0.494 4.607 4.120 -0.013 0.000 0.290 26 V C -2.279 173.803 176.094 -0.019 0.000 1.017 26 V CA -2.598 59.685 62.300 -0.028 0.000 0.841 26 V CB 1.368 33.175 31.823 -0.026 0.000 1.003 26 V HN 0.387 nan 8.190 nan 0.000 0.426 27 P HA 0.150 nan 4.420 nan 0.000 0.274 27 P C -0.492 176.803 177.300 -0.008 0.000 1.264 27 P CA -0.050 63.042 63.100 -0.013 0.000 0.795 27 P CB 0.499 32.192 31.700 -0.012 0.000 1.064 28 D N -0.732 119.664 120.400 -0.006 0.000 2.482 28 D HA 0.191 4.823 4.640 -0.013 0.000 0.244 28 D C 0.230 176.531 176.300 0.001 0.000 1.242 28 D CA -0.149 53.849 54.000 -0.003 0.000 1.097 28 D CB -1.013 39.785 40.800 -0.003 0.000 1.109 28 D HN 0.411 nan 8.370 nan 0.000 0.510 37 D N -0.074 120.295 120.400 -0.052 0.000 2.123 37 D HA 0.073 4.706 4.640 -0.013 0.000 0.200 37 D C 2.136 178.383 176.300 -0.088 0.000 0.976 37 D CA 1.039 55.002 54.000 -0.062 0.000 0.831 37 D CB -0.053 40.716 40.800 -0.051 0.000 0.974 37 D HN 0.456 nan 8.370 nan 0.000 0.469 38 R N 0.340 120.780 120.500 -0.100 0.000 2.092 38 R HA -0.054 4.278 4.340 -0.013 0.000 0.231 38 R C 2.280 178.445 176.300 -0.226 0.000 1.119 38 R CA 0.517 56.535 56.100 -0.137 0.000 0.970 38 R CB -0.327 29.905 30.300 -0.114 0.000 0.864 38 R HN 0.079 nan 8.270 nan 0.000 0.440 39 V N 0.911 120.670 119.914 -0.259 0.000 2.233 39 V HA -0.316 3.797 4.120 -0.013 0.000 0.247 39 V C 2.365 178.275 176.094 -0.307 0.000 1.050 39 V CA 1.888 63.957 62.300 -0.385 0.000 1.010 39 V CB -0.490 31.160 31.823 -0.288 0.000 0.637 39 V HN 0.333 nan 8.190 nan 0.000 0.444 40 R N -0.597 119.807 120.500 -0.161 0.000 2.091 40 R HA -0.213 4.119 4.340 -0.013 0.000 0.238 40 R C 2.427 178.730 176.300 0.006 0.000 1.136 40 R CA 1.819 57.904 56.100 -0.026 0.000 0.959 40 R CB -0.327 29.988 30.300 0.025 0.000 0.856 40 R HN 0.662 nan 8.270 nan 0.000 0.437 41 E N -0.255 119.891 120.200 -0.089 0.000 2.038 41 E HA -0.186 4.156 4.350 -0.013 0.000 0.195 41 E C 1.540 178.021 176.600 -0.199 0.000 1.000 41 E CA 1.916 58.257 56.400 -0.098 0.000 0.803 41 E CB 0.104 29.740 29.700 -0.107 0.000 0.750 41 E HN 0.238 nan 8.360 nan 0.000 0.448 42 T N 1.616 115.956 114.554 -0.358 0.000 2.684 42 T HA -0.187 4.155 4.350 -0.013 0.000 0.267 42 T C 1.785 175.899 174.700 -0.977 0.000 1.036 42 T CA 1.283 62.995 62.100 -0.647 0.000 1.148 42 T CB -0.349 68.083 68.868 -0.727 0.000 0.863 42 T HN 0.125 nan 8.240 nan 0.000 0.436 43 L N 0.459 121.197 121.223 -0.808 0.000 2.017 43 L HA 0.049 4.382 4.340 -0.013 0.000 0.208 43 L C 1.866 178.446 176.870 -0.483 0.000 1.073 43 L CA 1.770 56.169 54.840 -0.736 0.000 0.745 43 L CB -0.927 40.649 42.059 -0.805 0.000 0.894 43 L HN 0.193 nan 8.230 nan 0.000 0.432 44 F N -0.291 119.543 119.950 -0.193 0.000 2.456 44 F HA -0.062 4.457 4.527 -0.013 0.000 0.298 44 F C 2.465 178.244 175.800 -0.034 0.000 1.104 44 F CA 1.108 59.069 58.000 -0.065 0.000 1.435 44 F CB -0.777 38.181 39.000 -0.070 0.000 1.078 44 F HN 0.328 nan 8.300 nan 0.000 0.546 45 N N 0.088 118.799 118.700 0.018 0.000 2.084 45 N HA -0.222 4.510 4.740 -0.013 0.000 0.190 45 N C 1.801 177.396 175.510 0.141 0.000 1.030 45 N CA 1.562 54.632 53.050 0.034 0.000 0.849 45 N CB -0.256 38.205 38.487 -0.043 0.000 1.012 45 N HN 0.200 nan 8.380 nan 0.000 0.423 46 W N 1.349 122.653 121.300 0.005 0.000 2.342 46 W HA 0.006 4.659 4.660 -0.011 0.000 0.297 46 W C 2.063 178.595 176.519 0.020 0.000 1.213 46 W CA 0.248 57.597 57.345 0.006 0.000 1.251 46 W CB -0.829 28.630 29.460 -0.002 0.000 1.136 46 W HN 0.120 nan 8.180 nan 0.000 0.526 47 L N -0.166 121.189 121.223 0.221 0.000 2.592 47 L HA 0.124 4.457 4.340 -0.013 0.000 0.227 47 L C 2.440 179.410 176.870 0.167 0.000 1.127 47 L CA 0.339 55.271 54.840 0.153 0.000 0.884 47 L CB -0.889 41.208 42.059 0.063 0.000 1.065 47 L HN -0.177 nan 8.230 nan 0.000 0.457 48 A N 1.739 124.661 122.820 0.169 0.000 1.892 48 A HA -0.139 4.173 4.320 -0.013 0.000 0.218 48 A C -0.085 177.569 177.584 0.115 0.000 1.188 48 A CA 1.750 53.875 52.037 0.147 0.000 0.631 48 A CB -1.679 17.393 19.000 0.121 0.000 0.822 48 A HN 0.321 nan 8.150 nan 0.000 0.447 49 P HA 0.044 nan 4.420 nan 0.000 0.245 49 P C 0.659 177.999 177.300 0.067 0.000 1.212 49 P CA 1.458 64.603 63.100 0.075 0.000 0.774 49 P CB 0.033 31.774 31.700 0.068 0.000 0.999 50 V N -5.098 114.864 119.914 0.081 0.000 3.451 50 V HA 0.212 4.325 4.120 -0.013 0.000 0.288 50 V C 1.854 177.999 176.094 0.084 0.000 1.502 50 V CA -0.125 62.214 62.300 0.064 0.000 1.026 50 V CB -0.558 31.290 31.823 0.042 0.000 0.840 50 V HN -0.132 nan 8.190 nan 0.000 0.437 51 I N 1.610 122.253 120.570 0.122 0.000 2.353 51 I HA 0.117 4.279 4.170 -0.013 0.000 0.248 51 I C 0.960 177.162 176.117 0.142 0.000 1.119 51 I CA 1.179 62.578 61.300 0.165 0.000 1.417 51 I CB 0.244 38.392 38.000 0.247 0.000 1.078 51 I HN 0.141 nan 8.210 nan 0.000 0.421 52 V N 3.861 123.847 119.914 0.119 0.000 2.485 52 V HA 0.033 4.146 4.120 -0.013 0.000 0.287 52 V C 0.538 176.680 176.094 0.081 0.000 1.022 52 V CA 0.481 62.845 62.300 0.107 0.000 1.067 52 V CB -0.049 31.811 31.823 0.061 0.000 0.967 52 V HN 0.540 nan 8.190 nan 0.000 0.479 53 D N 1.377 121.831 120.400 0.090 0.000 3.079 53 D HA -0.176 4.457 4.640 -0.013 0.000 0.214 53 D C 0.569 176.910 176.300 0.067 0.000 1.145 53 D CA 1.382 55.423 54.000 0.069 0.000 0.958 53 D CB -1.089 39.736 40.800 0.041 0.000 1.117 53 D HN 0.929 nan 8.370 nan 0.000 0.416 54 A N 0.086 122.958 122.820 0.085 0.000 2.407 54 A HA 0.337 4.650 4.320 -0.013 0.000 0.248 54 A C 0.694 178.339 177.584 0.100 0.000 1.082 54 A CA 0.079 52.165 52.037 0.082 0.000 0.785 54 A CB 0.629 19.684 19.000 0.092 0.000 1.020 54 A HN 0.006 nan 8.150 nan 0.000 0.489 55 Q N 0.397 120.253 119.800 0.093 0.000 2.296 55 Q HA 0.358 4.690 4.340 -0.013 0.000 0.257 55 Q C -1.075 175.074 176.000 0.249 0.000 0.942 55 Q CA 0.105 55.994 55.803 0.145 0.000 0.939 55 Q CB 1.253 30.013 28.738 0.037 0.000 1.198 55 Q HN 0.759 nan 8.270 nan 0.000 0.429 56 C N 3.605 123.076 119.300 0.285 0.000 2.456 56 C HA 0.681 5.133 4.460 -0.013 0.000 0.325 56 C C -0.268 174.792 174.990 0.118 0.000 1.217 56 C CA -0.969 58.158 59.018 0.181 0.000 1.687 56 C CB 0.834 28.709 27.740 0.225 0.000 2.270 56 C HN 0.731 nan 8.230 nan 0.000 0.499 57 L N 2.914 124.055 121.223 -0.137 0.000 2.356 57 L HA 0.611 4.944 4.340 -0.013 0.000 0.277 57 L C -0.933 175.911 176.870 -0.043 0.000 0.996 57 L CA 0.322 54.998 54.840 -0.272 0.000 0.822 57 L CB 1.209 42.815 42.059 -0.755 0.000 1.256 57 L HN 0.646 nan 8.230 nan 0.000 0.413 58 D N 3.658 124.091 120.400 0.055 0.000 2.427 58 D HA 0.233 4.866 4.640 -0.013 0.000 0.226 58 D C 0.549 176.803 176.300 -0.076 0.000 1.076 58 D CA -0.278 53.827 54.000 0.176 0.000 0.849 58 D CB 1.501 42.432 40.800 0.217 0.000 1.052 58 D HN 0.776 nan 8.370 nan 0.000 0.515 59 C N 3.045 122.268 119.300 -0.128 0.000 2.446 59 C HA 0.058 4.511 4.460 -0.013 0.000 0.279 59 C C 0.776 175.233 174.990 -0.888 0.000 1.366 59 C CA 0.036 58.739 59.018 -0.526 0.000 1.763 59 C CB -1.083 26.317 27.740 -0.566 0.000 1.929 59 C HN 0.526 nan 8.230 nan 0.000 0.509 60 F N -0.664 119.270 119.950 -0.027 0.000 2.872 60 F HA 0.450 4.967 4.527 -0.016 0.000 0.365 60 F C 0.900 176.690 175.800 -0.016 0.000 1.296 60 F CA -0.223 57.754 58.000 -0.039 0.000 1.199 60 F CB -0.172 38.801 39.000 -0.045 0.000 1.687 60 F HN -0.039 nan 8.300 nan 0.000 0.604 61 A N 1.117 123.966 122.820 0.049 0.000 2.015 61 A HA 0.345 4.657 4.320 -0.013 0.000 0.219 61 A C 2.156 179.761 177.584 0.035 0.000 1.163 61 A CA 1.374 53.431 52.037 0.032 0.000 0.646 61 A CB -0.952 18.037 19.000 -0.018 0.000 0.806 61 A HN 1.041 nan 8.150 nan 0.000 0.448 62 G N -0.149 108.678 108.800 0.045 0.000 2.665 62 G HA2 -0.462 3.490 3.960 -0.013 0.000 0.326 62 G HA3 -0.462 3.490 3.960 -0.013 0.000 0.326 62 G C 1.524 176.429 174.900 0.008 0.000 1.231 62 G CA 2.293 47.414 45.100 0.036 0.000 0.992 62 G HN 1.541 nan 8.290 nan 0.000 0.549 63 S N 0.870 116.572 115.700 0.003 0.000 2.474 63 S HA 0.300 4.763 4.470 -0.013 0.000 0.235 63 S C 2.514 177.097 174.600 -0.029 0.000 0.997 63 S CA 1.547 59.739 58.200 -0.014 0.000 0.949 63 S CB -0.209 62.983 63.200 -0.014 0.000 0.766 63 S HN 2.819 nan 8.310 nan 0.000 0.517 64 G N 0.815 109.598 108.800 -0.028 0.000 2.179 64 G HA2 -0.256 3.697 3.960 -0.013 0.000 0.260 64 G HA3 -0.256 3.697 3.960 -0.013 0.000 0.260 64 G C 1.039 175.903 174.900 -0.061 0.000 0.977 64 G CA 0.445 45.521 45.100 -0.041 0.000 0.641 64 G HN 1.183 nan 8.290 nan 0.000 0.533 65 A N 0.035 122.819 122.820 -0.060 0.000 1.915 65 A HA -0.026 4.286 4.320 -0.013 0.000 0.220 65 A C 2.490 180.002 177.584 -0.119 0.000 1.198 65 A CA 2.175 54.165 52.037 -0.077 0.000 0.647 65 A CB -0.430 18.537 19.000 -0.054 0.000 0.825 65 A HN 0.930 nan 8.150 nan 0.000 0.456 66 L N -1.334 119.784 121.223 -0.175 0.000 2.023 66 L HA -0.058 4.274 4.340 -0.013 0.000 0.205 66 L C 2.938 179.632 176.870 -0.293 0.000 1.073 66 L CA 1.143 55.764 54.840 -0.364 0.000 0.745 66 L CB -1.117 40.448 42.059 -0.823 0.000 0.900 66 L HN 0.495 nan 8.230 nan 0.000 0.435 67 G N 0.259 108.962 108.800 -0.162 0.000 2.440 67 G HA2 -0.206 3.746 3.960 -0.013 0.000 0.218 67 G HA3 -0.206 3.746 3.960 -0.013 0.000 0.218 67 G C 1.658 176.587 174.900 0.049 0.000 1.154 67 G CA 0.588 45.713 45.100 0.042 0.000 0.767 67 G HN 0.191 nan 8.290 nan 0.000 0.552 68 L N -0.158 121.060 121.223 -0.008 0.000 2.056 68 L HA -0.009 4.324 4.340 -0.013 0.000 0.207 68 L C 2.764 179.637 176.870 0.004 0.000 1.078 68 L CA 1.365 56.219 54.840 0.024 0.000 0.749 68 L CB -0.321 41.720 42.059 -0.031 0.000 0.901 68 L HN 0.227 nan 8.230 nan 0.000 0.433 69 E N 0.504 120.601 120.200 -0.171 0.000 2.110 69 E HA -0.210 4.133 4.350 -0.013 0.000 0.193 69 E C 2.126 178.415 176.600 -0.517 0.000 0.988 69 E CA 1.445 57.577 56.400 -0.447 0.000 0.804 69 E CB -0.068 29.183 29.700 -0.748 0.000 0.745 69 E HN 0.383 nan 8.360 nan 0.000 0.458 70 A N 0.311 122.999 122.820 -0.219 0.000 1.877 70 A HA -0.161 4.151 4.320 -0.013 0.000 0.216 70 A C 2.268 179.869 177.584 0.029 0.000 1.186 70 A CA 1.562 53.664 52.037 0.108 0.000 0.620 70 A CB -0.818 18.469 19.000 0.478 0.000 0.822 70 A HN 0.332 nan 8.150 nan 0.000 0.443 71 L N -0.732 120.523 121.223 0.054 0.000 2.083 71 L HA -0.159 4.174 4.340 -0.013 0.000 0.209 71 L C 2.877 179.562 176.870 -0.308 0.000 1.083 71 L CA 1.436 56.295 54.840 0.032 0.000 0.752 71 L CB -0.436 41.782 42.059 0.264 0.000 0.899 71 L HN 0.470 nan 8.230 nan 0.000 0.433 72 S N 0.104 115.606 115.700 -0.331 0.000 2.370 72 S HA -0.151 4.311 4.470 -0.013 0.000 0.226 72 S C 1.806 175.884 174.600 -0.870 0.000 1.033 72 S CA 1.224 58.959 58.200 -0.776 0.000 1.011 72 S CB -0.106 62.913 63.200 -0.301 0.000 0.852 72 S HN 0.373 nan 8.310 nan 0.000 0.457 73 R N -0.393 119.813 120.500 -0.491 0.000 2.423 73 R HA 0.175 4.508 4.340 -0.013 0.000 0.248 73 R C -0.570 175.703 176.300 -0.045 0.000 1.019 73 R CA 0.060 55.998 56.100 -0.270 0.000 1.119 73 R CB -0.268 29.956 30.300 -0.126 0.000 1.176 73 R HN 0.494 nan 8.270 nan 0.000 0.526 74 Y N -1.810 118.405 120.300 -0.142 0.000 4.366 74 Y HA -0.295 4.249 4.550 -0.010 0.000 0.236 74 Y C 0.545 176.435 175.900 -0.017 0.000 1.142 74 Y CA 0.028 58.070 58.100 -0.096 0.000 2.024 74 Y CB -2.487 35.919 38.460 -0.091 0.000 1.621 74 Y HN 0.297 nan 8.280 nan 0.000 0.694 75 A N 0.602 123.482 122.820 0.101 0.000 2.587 75 A HA 0.410 4.722 4.320 -0.013 0.000 0.233 75 A C 1.529 179.180 177.584 0.112 0.000 1.049 75 A CA 0.662 52.774 52.037 0.125 0.000 0.754 75 A CB 0.244 19.335 19.000 0.152 0.000 0.977 75 A HN 1.051 nan 8.150 nan 0.000 0.509 76 A N 2.400 125.284 122.820 0.107 0.000 1.898 76 A HA 0.417 4.729 4.320 -0.013 0.000 0.216 76 A C 1.297 178.940 177.584 0.098 0.000 1.181 76 A CA 1.802 53.894 52.037 0.092 0.000 0.620 76 A CB -0.452 18.591 19.000 0.072 0.000 0.819 76 A HN 2.215 nan 8.150 nan 0.000 0.442 77 G N -3.222 105.649 108.800 0.118 0.000 2.646 77 G HA2 0.649 4.602 3.960 -0.013 0.000 0.291 77 G HA3 0.649 4.602 3.960 -0.013 0.000 0.291 77 G C -1.341 173.661 174.900 0.170 0.000 1.445 77 G CA 0.115 45.294 45.100 0.132 0.000 0.814 77 G HN 1.150 nan 8.290 nan 0.000 0.495 78 A N 0.269 123.188 122.820 0.166 0.000 2.408 78 A HA 0.798 5.111 4.320 -0.013 0.000 0.295 78 A C -0.396 177.271 177.584 0.138 0.000 1.040 78 A CA -0.493 51.651 52.037 0.177 0.000 0.707 78 A CB 1.658 20.765 19.000 0.178 0.000 1.235 78 A HN 0.818 nan 8.150 nan 0.000 0.418 79 T N 3.328 117.962 114.554 0.133 0.000 2.749 79 T HA 0.559 4.901 4.350 -0.013 0.000 0.287 79 T C -0.379 174.292 174.700 -0.047 0.000 0.970 79 T CA 0.011 62.146 62.100 0.058 0.000 0.980 79 T CB 0.156 69.101 68.868 0.129 0.000 0.924 79 T HN 0.446 nan 8.240 nan 0.000 0.456 80 L N 5.010 126.183 121.223 -0.083 0.000 2.319 80 L HA 0.539 4.871 4.340 -0.013 0.000 0.281 80 L C -0.602 176.140 176.870 -0.213 0.000 1.005 80 L CA -1.048 53.729 54.840 -0.104 0.000 0.828 80 L CB 1.159 43.192 42.059 -0.042 0.000 1.227 80 L HN 0.384 nan 8.230 nan 0.000 0.415 81 I N 2.726 123.118 120.570 -0.297 0.000 2.354 81 I HA 0.553 4.716 4.170 -0.013 0.000 0.292 81 I C -0.003 175.956 176.117 -0.263 0.000 0.989 81 I CA -0.278 60.773 61.300 -0.414 0.000 1.188 81 I CB 1.393 39.001 38.000 -0.653 0.000 1.342 81 I HN 0.614 nan 8.210 nan 0.000 0.457 85 R N 2.561 123.066 120.500 0.009 0.000 2.073 85 R HA -0.118 4.215 4.340 -0.013 0.000 0.234 85 R C 1.825 178.124 176.300 -0.001 0.000 1.134 85 R CA 1.980 58.081 56.100 0.003 0.000 0.952 85 R CB -0.091 30.212 30.300 0.006 0.000 0.850 85 R HN 0.424 nan 8.270 nan 0.000 0.433 86 A N 0.278 123.099 122.820 0.002 0.000 1.908 86 A HA -0.116 4.196 4.320 -0.013 0.000 0.218 86 A C 2.284 179.865 177.584 -0.006 0.000 1.181 86 A CA 1.699 53.735 52.037 -0.002 0.000 0.627 86 A CB -0.527 18.474 19.000 0.001 0.000 0.818 86 A HN 0.245 nan 8.150 nan 0.000 0.445 87 V N 0.803 120.716 119.914 -0.003 0.000 2.379 87 V HA -0.219 3.894 4.120 -0.013 0.000 0.245 87 V C 3.019 179.104 176.094 -0.015 0.000 1.044 87 V CA 2.277 64.573 62.300 -0.006 0.000 1.036 87 V CB -0.882 30.943 31.823 0.003 0.000 0.664 87 V HN 0.829 nan 8.190 nan 0.000 0.453 88 S N -0.010 115.680 115.700 -0.017 0.000 2.370 88 S HA -0.329 4.133 4.470 -0.013 0.000 0.226 88 S C 1.921 176.505 174.600 -0.027 0.000 1.033 88 S CA 1.832 60.016 58.200 -0.027 0.000 1.011 88 S CB -0.553 62.628 63.200 -0.031 0.000 0.852 88 S HN 0.685 nan 8.310 nan 0.000 0.457 89 Q N 0.392 120.179 119.800 -0.021 0.000 2.084 89 Q HA -0.176 4.156 4.340 -0.013 0.000 0.202 89 Q C 2.458 178.442 176.000 -0.027 0.000 0.978 89 Q CA 1.776 57.567 55.803 -0.021 0.000 0.844 89 Q CB -0.272 28.457 28.738 -0.015 0.000 0.898 89 Q HN 0.647 nan 8.270 nan 0.000 0.426 90 Q N 0.620 120.404 119.800 -0.028 0.000 2.123 90 Q HA -0.141 4.192 4.340 -0.013 0.000 0.199 90 Q C 1.821 177.794 176.000 -0.045 0.000 0.966 90 Q CA 0.892 56.674 55.803 -0.035 0.000 0.845 90 Q CB -0.284 28.435 28.738 -0.031 0.000 0.907 90 Q HN 0.278 nan 8.270 nan 0.000 0.439 91 L N 0.224 121.421 121.223 -0.042 0.000 2.013 91 L HA -0.164 4.169 4.340 -0.013 0.000 0.212 91 L C 2.051 178.888 176.870 -0.055 0.000 1.073 91 L CA 1.797 56.607 54.840 -0.050 0.000 0.753 91 L CB -0.847 41.186 42.059 -0.042 0.000 0.890 91 L HN 0.402 nan 8.230 nan 0.000 0.432 92 I N -0.780 119.763 120.570 -0.045 0.000 2.163 92 I HA -0.372 3.790 4.170 -0.013 0.000 0.243 92 I C 2.458 178.543 176.117 -0.052 0.000 1.085 92 I CA 1.470 62.745 61.300 -0.042 0.000 1.347 92 I CB -0.357 37.625 38.000 -0.030 0.000 1.044 92 I HN 0.279 nan 8.210 nan 0.000 0.408 93 K N 0.507 120.876 120.400 -0.053 0.000 2.063 93 K HA -0.175 4.137 4.320 -0.013 0.000 0.208 93 K C 1.885 178.433 176.600 -0.087 0.000 1.048 93 K CA 1.547 57.798 56.287 -0.060 0.000 0.928 93 K CB -0.267 32.202 32.500 -0.052 0.000 0.713 93 K HN 0.308 nan 8.250 nan 0.000 0.442 94 N N 1.070 119.711 118.700 -0.098 0.000 2.188 94 N HA -0.106 4.626 4.740 -0.013 0.000 0.184 94 N C 1.840 177.236 175.510 -0.190 0.000 1.018 94 N CA 0.957 53.922 53.050 -0.142 0.000 0.858 94 N CB -0.224 38.182 38.487 -0.134 0.000 0.989 94 N HN 0.129 nan 8.380 nan 0.000 0.426 95 L N 0.584 121.717 121.223 -0.150 0.000 2.083 95 L HA -0.100 4.232 4.340 -0.013 0.000 0.209 95 L C 2.366 179.148 176.870 -0.147 0.000 1.083 95 L CA 1.077 55.822 54.840 -0.157 0.000 0.752 95 L CB -0.422 41.588 42.059 -0.082 0.000 0.899 95 L HN 0.114 nan 8.230 nan 0.000 0.433 96 A N -0.558 122.196 122.820 -0.109 0.000 1.898 96 A HA -0.182 4.130 4.320 -0.013 0.000 0.216 96 A C 2.368 179.886 177.584 -0.111 0.000 1.181 96 A CA 2.159 54.145 52.037 -0.085 0.000 0.620 96 A CB -0.896 18.068 19.000 -0.059 0.000 0.819 96 A HN 0.350 nan 8.150 nan 0.000 0.442 97 T N 0.666 115.136 114.554 -0.140 0.000 2.665 97 T HA -0.148 4.195 4.350 -0.013 0.000 0.268 97 T C 1.616 176.176 174.700 -0.233 0.000 1.035 97 T CA 1.710 63.712 62.100 -0.163 0.000 1.151 97 T CB -0.405 68.358 68.868 -0.174 0.000 0.862 97 T HN 0.379 nan 8.240 nan 0.000 0.438 98 L N 0.008 121.006 121.223 -0.375 0.000 2.552 98 L HA 0.172 4.505 4.340 -0.013 0.000 0.227 98 L C 0.962 177.658 176.870 -0.290 0.000 1.146 98 L CA 0.377 54.839 54.840 -0.630 0.000 0.858 98 L CB -0.312 40.984 42.059 -1.271 0.000 0.969 98 L HN 0.249 nan 8.230 nan 0.000 0.451 99 K N -0.104 120.212 120.400 -0.141 0.000 3.117 99 K HA -0.180 4.133 4.320 -0.013 0.000 0.269 99 K C 0.127 176.763 176.600 0.059 0.000 1.098 99 K CA 0.380 56.660 56.287 -0.012 0.000 0.785 99 K CB -1.270 31.256 32.500 0.043 0.000 1.242 99 K HN 0.365 nan 8.250 nan 0.000 0.491 100 A N 0.219 123.048 122.820 0.015 0.000 2.506 100 A HA 0.507 4.820 4.320 -0.013 0.000 0.320 100 A C 1.313 178.944 177.584 0.078 0.000 1.424 100 A CA 0.244 52.354 52.037 0.122 0.000 1.044 100 A CB 0.567 19.640 19.000 0.121 0.000 1.140 100 A HN 0.431 nan 8.150 nan 0.000 0.538 101 G N 1.795 110.648 108.800 0.089 0.000 2.551 101 G HA2 -0.108 3.844 3.960 -0.013 0.000 0.216 101 G HA3 -0.108 3.844 3.960 -0.013 0.000 0.216 101 G C 0.744 175.688 174.900 0.073 0.000 1.137 101 G CA 0.460 45.599 45.100 0.066 0.000 0.798 101 G HN 0.795 nan 8.290 nan 0.000 0.536 102 N N 0.920 119.677 118.700 0.095 0.000 2.623 102 N HA 0.443 5.175 4.740 -0.013 0.000 0.263 102 N C -0.107 175.465 175.510 0.103 0.000 1.218 102 N CA 0.394 53.502 53.050 0.096 0.000 0.949 102 N CB 0.165 38.713 38.487 0.102 0.000 1.270 102 N HN 0.258 nan 8.380 nan 0.000 0.507 103 A N 0.538 123.410 122.820 0.087 0.000 2.612 103 A HA 0.790 5.102 4.320 -0.013 0.000 0.293 103 A C -0.965 176.653 177.584 0.057 0.000 1.075 103 A CA -1.075 51.010 52.037 0.081 0.000 0.680 103 A CB 1.621 20.668 19.000 0.078 0.000 1.279 103 A HN 0.532 nan 8.150 nan 0.000 0.411 104 R N -0.369 120.160 120.500 0.048 0.000 2.774 104 R HA 0.840 5.172 4.340 -0.013 0.000 0.272 104 R C -1.927 174.369 176.300 -0.007 0.000 1.000 104 R CA -0.826 55.290 56.100 0.027 0.000 0.906 104 R CB 1.754 32.081 30.300 0.045 0.000 1.227 104 R HN 0.490 nan 8.270 nan 0.000 0.468 105 V N 1.818 121.716 119.914 -0.025 0.000 2.540 105 V HA 0.471 4.584 4.120 -0.013 0.000 0.302 105 V C -0.735 175.313 176.094 -0.076 0.000 1.035 105 V CA -0.808 61.455 62.300 -0.061 0.000 0.873 105 V CB 1.946 33.741 31.823 -0.048 0.000 0.992 105 V HN 0.583 nan 8.190 nan 0.000 0.428 106 V N 3.642 123.467 119.914 -0.148 0.000 2.448 106 V HA 0.402 4.515 4.120 -0.013 0.000 0.295 106 V C 0.039 176.041 176.094 -0.153 0.000 1.025 106 V CA -0.732 61.474 62.300 -0.157 0.000 0.859 106 V CB 1.865 33.509 31.823 -0.299 0.000 0.988 106 V HN 0.869 nan 8.190 nan 0.000 0.431 107 N N 3.547 122.201 118.700 -0.077 0.000 2.663 107 N HA 0.305 5.037 4.740 -0.013 0.000 0.250 107 N C -0.609 174.878 175.510 -0.038 0.000 1.129 107 N CA 0.450 53.468 53.050 -0.053 0.000 0.995 107 N CB 0.664 39.138 38.487 -0.022 0.000 1.324 107 N HN 0.756 nan 8.380 nan 0.000 0.512 108 S N 2.396 118.055 115.700 -0.068 0.000 2.550 108 S HA 0.388 4.850 4.470 -0.013 0.000 0.270 108 S C -1.051 173.524 174.600 -0.040 0.000 1.145 108 S CA -1.028 57.159 58.200 -0.022 0.000 0.852 108 S CB 0.358 63.573 63.200 0.025 0.000 1.119 108 S HN 0.710 nan 8.310 nan 0.000 0.465 109 N N 2.380 121.087 118.700 0.011 0.000 2.482 109 N HA 0.558 5.291 4.740 -0.013 0.000 0.260 109 N C 0.303 175.798 175.510 -0.024 0.000 1.236 109 N CA -0.164 52.894 53.050 0.014 0.000 0.938 109 N CB 0.713 39.240 38.487 0.067 0.000 1.128 109 N HN 0.745 nan 8.380 nan 0.000 0.448 113 F N 3.510 123.434 119.950 -0.044 0.000 2.102 113 F HA 0.128 4.649 4.527 -0.009 0.000 0.298 113 F C 1.578 177.362 175.800 -0.026 0.000 1.105 113 F CA 1.706 59.670 58.000 -0.059 0.000 1.239 113 F CB -0.233 38.667 39.000 -0.167 0.000 0.991 113 F HN 0.158 nan 8.300 nan 0.000 0.474 114 L N -0.127 120.978 121.223 -0.197 0.000 2.492 114 L HA 0.124 4.456 4.340 -0.013 0.000 0.223 114 L C 1.504 178.478 176.870 0.172 0.000 1.132 114 L CA 0.402 55.110 54.840 -0.221 0.000 0.850 114 L CB -0.803 41.061 42.059 -0.325 0.000 0.966 114 L HN 0.146 nan 8.230 nan 0.000 0.454 115 A N 1.357 124.218 122.820 0.069 0.000 3.118 115 A HA 0.354 4.666 4.320 -0.013 0.000 0.256 115 A C 0.167 177.787 177.584 0.060 0.000 1.667 115 A CA -0.155 51.931 52.037 0.081 0.000 1.338 115 A CB -0.654 18.375 19.000 0.048 0.000 1.127 115 A HN 0.513 nan 8.150 nan 0.000 0.634 116 Q N -0.860 118.997 119.800 0.096 0.000 2.687 116 Q HA 0.384 4.716 4.340 -0.013 0.000 0.295 116 Q C -0.774 175.179 176.000 -0.077 0.000 0.920 116 Q CA -1.147 54.661 55.803 0.008 0.000 0.766 116 Q CB 0.711 29.435 28.738 -0.023 0.000 1.467 116 Q HN 0.165 nan 8.270 nan 0.000 0.415 117 K N 0.663 120.968 120.400 -0.158 0.000 2.430 117 K HA 0.213 4.525 4.320 -0.013 0.000 0.280 117 K C -0.107 176.153 176.600 -0.567 0.000 1.063 117 K CA 0.713 56.828 56.287 -0.287 0.000 1.071 117 K CB -0.055 32.327 32.500 -0.196 0.000 0.899 117 K HN 0.667 nan 8.250 nan 0.000 0.473 118 G N 1.854 110.029 108.800 -1.042 0.000 2.532 118 G HA2 0.238 4.191 3.960 -0.013 0.000 0.291 118 G HA3 0.238 4.191 3.960 -0.013 0.000 0.291 118 G C -0.899 173.404 174.900 -0.995 0.000 1.349 118 G CA -0.429 43.460 45.100 -2.018 0.000 1.038 118 G HN 0.536 nan 8.290 nan 0.000 0.518 119 T N 0.972 115.072 114.554 -0.756 0.000 2.861 119 T HA 0.612 4.954 4.350 -0.013 0.000 0.287 119 T C -2.745 171.895 174.700 -0.100 0.000 1.003 119 T CA -1.537 60.405 62.100 -0.264 0.000 0.977 119 T CB 2.060 70.856 68.868 -0.120 0.000 0.996 119 T HN 0.301 nan 8.240 nan 0.000 0.448 120 P HA 0.300 nan 4.420 nan 0.000 0.271 120 P C -1.155 176.048 177.300 -0.163 0.000 1.216 120 P CA -0.125 62.951 63.100 -0.040 0.000 0.771 120 P CB 0.407 32.075 31.700 -0.055 0.000 0.864 121 H N 1.026 120.154 119.070 0.097 0.000 2.622 121 H HA 0.311 4.860 4.556 -0.012 0.000 0.363 121 H C 1.419 176.752 175.328 0.008 0.000 1.151 121 H CA -0.600 55.490 56.048 0.070 0.000 1.184 121 H CB 1.163 30.985 29.762 0.100 0.000 1.643 121 H HN 0.311 nan 8.280 nan 0.000 0.531 122 N N 1.383 120.138 118.700 0.093 0.000 2.300 122 N HA 0.009 4.741 4.740 -0.013 0.000 0.179 122 N C -0.191 175.301 175.510 -0.031 0.000 1.016 122 N CA 1.157 54.216 53.050 0.016 0.000 0.876 122 N CB 0.906 39.402 38.487 0.015 0.000 0.979 122 N HN 0.448 nan 8.380 nan 0.000 0.432 123 I N 1.129 121.675 120.570 -0.041 0.000 2.534 123 I HA 0.274 4.437 4.170 -0.013 0.000 0.288 123 I C -1.108 174.805 176.117 -0.340 0.000 1.077 123 I CA -0.683 60.490 61.300 -0.212 0.000 1.051 123 I CB 2.743 40.594 38.000 -0.248 0.000 1.234 123 I HN -0.361 nan 8.210 nan 0.000 0.425 124 V N 5.943 125.628 119.914 -0.382 0.000 2.656 124 V HA 0.480 4.592 4.120 -0.013 0.000 0.307 124 V C -0.836 175.064 176.094 -0.324 0.000 1.051 124 V CA -0.632 61.470 62.300 -0.330 0.000 0.893 124 V CB 1.963 33.722 31.823 -0.107 0.000 0.999 124 V HN 0.356 nan 8.190 nan 0.000 0.426 125 F N 3.158 123.190 119.950 0.137 0.000 2.411 125 F HA 0.636 5.157 4.527 -0.009 0.000 0.352 125 F C 0.150 176.094 175.800 0.240 0.000 1.123 125 F CA -0.931 57.224 58.000 0.258 0.000 1.044 125 F CB 1.767 40.906 39.000 0.233 0.000 1.135 125 F HN 0.153 nan 8.300 nan 0.000 0.461 126 V N 2.428 122.605 119.914 0.437 0.000 2.320 126 V HA 0.246 4.358 4.120 -0.013 0.000 0.268 126 V C -0.986 175.242 176.094 0.223 0.000 1.021 126 V CA -0.492 62.015 62.300 0.346 0.000 0.813 126 V CB 1.003 32.978 31.823 0.254 0.000 1.054 126 V HN 0.673 nan 8.190 nan 0.000 0.444 127 D N 5.615 126.179 120.400 0.274 0.000 2.441 127 D HA 0.367 5.000 4.640 -0.013 0.000 0.287 127 D C -2.312 173.899 176.300 -0.149 0.000 1.198 127 D CA -1.609 52.442 54.000 0.085 0.000 0.894 127 D CB 1.782 42.712 40.800 0.217 0.000 1.070 127 D HN 0.290 nan 8.370 nan 0.000 0.499 128 P HA 0.192 nan 4.420 nan 0.000 0.274 128 P C -1.817 175.105 177.300 -0.630 0.000 1.237 128 P CA -1.051 61.328 63.100 -1.202 0.000 0.793 128 P CB 0.806 31.680 31.700 -1.377 0.000 0.977 129 P HA -0.054 nan 4.420 nan 0.000 0.220 129 P C 0.098 177.342 177.300 -0.093 0.000 1.148 129 P CA 1.413 64.377 63.100 -0.227 0.000 0.803 129 P CB -0.083 31.553 31.700 -0.107 0.000 0.782 130 F N -4.122 115.711 119.950 -0.194 0.000 2.626 130 F HA 0.653 5.171 4.527 -0.015 0.000 0.311 130 F C 1.079 176.780 175.800 -0.166 0.000 1.088 130 F CA -1.442 56.475 58.000 -0.139 0.000 0.949 130 F CB 0.638 39.584 39.000 -0.090 0.000 1.322 130 F HN -0.459 nan 8.300 nan 0.000 0.461 131 R N 0.972 121.507 120.500 0.058 0.000 2.074 131 R HA 0.224 4.557 4.340 -0.013 0.000 0.218 131 R C 0.345 176.663 176.300 0.031 0.000 1.137 131 R CA 0.348 56.422 56.100 -0.043 0.000 0.998 131 R CB -0.007 30.274 30.300 -0.031 0.000 0.895 131 R HN 0.886 nan 8.270 nan 0.000 0.442 132 R N -0.115 120.466 120.500 0.135 0.000 2.351 132 R HA 0.132 4.465 4.340 -0.013 0.000 0.318 132 R C 0.169 176.587 176.300 0.197 0.000 1.055 132 R CA 1.203 57.371 56.100 0.113 0.000 0.968 132 R CB 0.186 30.528 30.300 0.069 0.000 0.974 132 R HN 0.558 nan 8.270 nan 0.000 0.439 133 G N 2.995 111.868 108.800 0.122 0.000 2.238 133 G HA2 -0.243 3.709 3.960 -0.013 0.000 0.217 133 G HA3 -0.243 3.709 3.960 -0.013 0.000 0.217 133 G C 0.337 175.291 174.900 0.090 0.000 0.996 133 G CA 0.172 45.361 45.100 0.148 0.000 0.632 133 G HN 0.546 nan 8.290 nan 0.000 0.503 134 L N -0.972 120.246 121.223 -0.007 0.000 2.663 134 L HA 0.434 4.767 4.340 -0.013 0.000 0.218 134 L C 2.327 179.167 176.870 -0.049 0.000 1.043 134 L CA 0.558 55.349 54.840 -0.081 0.000 0.876 134 L CB -0.460 41.373 42.059 -0.377 0.000 1.263 134 L HN 0.185 nan 8.230 nan 0.000 0.486 135 L N 0.981 122.150 121.223 -0.090 0.000 1.961 135 L HA -0.165 4.167 4.340 -0.013 0.000 0.210 135 L C 2.278 179.120 176.870 -0.046 0.000 1.072 135 L CA 2.089 56.888 54.840 -0.069 0.000 0.749 135 L CB -0.307 41.702 42.059 -0.082 0.000 0.889 135 L HN 0.132 nan 8.230 nan 0.000 0.432 136 E N -0.637 119.526 120.200 -0.062 0.000 2.153 136 E HA -0.213 4.129 4.350 -0.013 0.000 0.194 136 E C 2.041 178.593 176.600 -0.081 0.000 0.988 136 E CA 1.174 57.517 56.400 -0.095 0.000 0.811 136 E CB -0.001 29.644 29.700 -0.091 0.000 0.746 136 E HN 0.495 nan 8.360 nan 0.000 0.466 137 E N -0.583 119.597 120.200 -0.033 0.000 2.077 137 E HA -0.144 4.198 4.350 -0.013 0.000 0.193 137 E C 2.036 178.638 176.600 0.003 0.000 0.989 137 E CA 1.668 58.062 56.400 -0.010 0.000 0.800 137 E CB -0.277 29.435 29.700 0.020 0.000 0.746 137 E HN 0.148 nan 8.360 nan 0.000 0.452 138 T N 0.609 115.182 114.554 0.032 0.000 2.737 138 T HA -0.087 4.255 4.350 -0.013 0.000 0.265 138 T C 1.937 176.658 174.700 0.035 0.000 1.038 138 T CA 0.987 63.121 62.100 0.058 0.000 1.144 138 T CB -0.299 68.670 68.868 0.170 0.000 0.866 138 T HN 0.076 nan 8.240 nan 0.000 0.434 139 I N 1.537 122.100 120.570 -0.011 0.000 2.194 139 I HA -0.267 3.896 4.170 -0.013 0.000 0.246 139 I C 2.235 178.251 176.117 -0.169 0.000 1.093 139 I CA 1.524 62.752 61.300 -0.119 0.000 1.355 139 I CB -0.424 37.363 38.000 -0.354 0.000 1.046 139 I HN 0.342 nan 8.210 nan 0.000 0.413 140 N N 0.227 118.842 118.700 -0.141 0.000 2.216 140 N HA -0.085 4.648 4.740 -0.013 0.000 0.183 140 N C 1.886 177.402 175.510 0.010 0.000 1.017 140 N CA 0.727 53.715 53.050 -0.104 0.000 0.861 140 N CB -0.007 38.424 38.487 -0.093 0.000 0.986 140 N HN 0.225 nan 8.380 nan 0.000 0.428 141 L N 0.796 122.047 121.223 0.045 0.000 2.056 141 L HA -0.139 4.194 4.340 -0.013 0.000 0.207 141 L C 2.089 179.106 176.870 0.246 0.000 1.078 141 L CA 0.871 55.781 54.840 0.117 0.000 0.749 141 L CB -0.425 41.680 42.059 0.076 0.000 0.901 141 L HN 0.206 nan 8.230 nan 0.000 0.433 142 L N -0.380 120.973 121.223 0.217 0.000 1.989 142 L HA -0.255 4.078 4.340 -0.013 0.000 0.211 142 L C 2.687 179.803 176.870 0.411 0.000 1.071 142 L CA 1.443 56.498 54.840 0.359 0.000 0.749 142 L CB -0.487 41.764 42.059 0.319 0.000 0.890 142 L HN 0.268 nan 8.230 nan 0.000 0.431 143 E N 0.246 120.648 120.200 0.337 0.000 2.106 143 E HA -0.210 4.133 4.350 -0.013 0.000 0.192 143 E C 1.609 178.318 176.600 0.181 0.000 0.984 143 E CA 1.496 58.075 56.400 0.299 0.000 0.806 143 E CB -0.025 29.807 29.700 0.219 0.000 0.750 143 E HN 0.384 nan 8.360 nan 0.000 0.458 144 D N -0.581 119.905 120.400 0.143 0.000 2.305 144 D HA 0.010 4.643 4.640 -0.013 0.000 0.206 144 D C 0.485 176.826 176.300 0.068 0.000 0.974 144 D CA 0.419 54.469 54.000 0.084 0.000 0.871 144 D CB -0.003 40.831 40.800 0.057 0.000 0.947 144 D HN 0.129 nan 8.370 nan 0.000 0.516 145 N N -0.277 118.493 118.700 0.116 0.000 2.238 145 N HA 0.198 4.930 4.740 -0.013 0.000 0.222 145 N C 0.874 176.216 175.510 -0.280 0.000 1.133 145 N CA 0.319 53.359 53.050 -0.016 0.000 0.854 145 N CB 1.279 39.845 38.487 0.131 0.000 1.041 145 N HN 0.103 nan 8.380 nan 0.000 0.510 146 G N 0.237 108.959 108.800 -0.130 0.000 2.147 146 G HA2 -0.256 3.696 3.960 -0.013 0.000 0.244 146 G HA3 -0.256 3.696 3.960 -0.013 0.000 0.244 146 G C 0.524 175.300 174.900 -0.207 0.000 1.005 146 G CA 0.009 45.000 45.100 -0.181 0.000 0.713 146 G HN 0.461 nan 8.290 nan 0.000 0.515 147 W N -0.148 121.204 121.300 0.087 0.000 2.937 147 W HA 0.510 5.164 4.660 -0.010 0.000 0.245 147 W C 1.263 177.885 176.519 0.171 0.000 1.306 147 W CA -0.137 57.299 57.345 0.153 0.000 1.470 147 W CB 0.301 29.841 29.460 0.134 0.000 1.132 147 W HN 0.181 nan 8.180 nan 0.000 0.675 148 L N 0.455 121.831 121.223 0.255 0.000 2.341 148 L HA 0.633 4.966 4.340 -0.013 0.000 0.278 148 L C 0.567 177.477 176.870 0.068 0.000 1.005 148 L CA -1.244 53.688 54.840 0.154 0.000 0.818 148 L CB 1.017 43.139 42.059 0.105 0.000 1.259 148 L HN -0.268 nan 8.230 nan 0.000 0.418 149 A N 1.395 124.236 122.820 0.035 0.000 2.366 149 A HA 0.126 4.438 4.320 -0.013 0.000 0.249 149 A C 0.804 178.374 177.584 -0.023 0.000 1.084 149 A CA -0.316 51.717 52.037 -0.006 0.000 0.794 149 A CB 0.212 19.203 19.000 -0.016 0.000 1.034 149 A HN 0.870 nan 8.150 nan 0.000 0.491 150 D N 0.294 120.678 120.400 -0.026 0.000 2.242 150 D HA -0.178 4.455 4.640 -0.013 0.000 0.190 150 D C 0.570 176.840 176.300 -0.050 0.000 1.012 150 D CA 2.285 56.268 54.000 -0.029 0.000 0.875 150 D CB 0.080 40.864 40.800 -0.026 0.000 0.922 150 D HN 0.767 nan 8.370 nan 0.000 0.448 151 E N -0.161 120.000 120.200 -0.066 0.000 3.388 151 E HA 0.474 4.817 4.350 -0.013 0.000 0.214 151 E C -0.544 175.974 176.600 -0.137 0.000 1.040 151 E CA -0.402 55.937 56.400 -0.101 0.000 1.327 151 E CB 1.029 30.676 29.700 -0.089 0.000 1.243 151 E HN 0.129 nan 8.360 nan 0.000 0.444 152 A N 1.108 123.839 122.820 -0.149 0.000 2.425 152 A HA 0.342 4.654 4.320 -0.013 0.000 0.242 152 A C -0.041 177.397 177.584 -0.243 0.000 1.077 152 A CA 0.011 51.949 52.037 -0.164 0.000 0.781 152 A CB 0.352 19.270 19.000 -0.135 0.000 1.020 152 A HN 0.381 nan 8.150 nan 0.000 0.494 153 L N 1.454 122.557 121.223 -0.202 0.000 2.296 153 L HA 0.484 4.816 4.340 -0.013 0.000 0.286 153 L C -1.117 175.647 176.870 -0.177 0.000 1.023 153 L CA -0.310 54.416 54.840 -0.191 0.000 0.812 153 L CB 1.441 43.427 42.059 -0.120 0.000 1.223 153 L HN 0.530 nan 8.230 nan 0.000 0.421 154 I N 3.405 123.883 120.570 -0.153 0.000 2.410 154 I HA 0.238 4.400 4.170 -0.013 0.000 0.286 154 I C -0.646 175.589 176.117 0.197 0.000 1.009 154 I CA -0.422 60.846 61.300 -0.054 0.000 1.111 154 I CB 1.273 39.146 38.000 -0.212 0.000 1.262 154 I HN 0.318 nan 8.210 nan 0.000 0.443 155 Y N 7.205 127.573 120.300 0.114 0.000 2.336 155 Y HA 0.696 5.237 4.550 -0.014 0.000 0.335 155 Y C -0.834 175.251 175.900 0.308 0.000 1.046 155 Y CA -0.581 57.673 58.100 0.257 0.000 1.198 155 Y CB 0.969 39.628 38.460 0.332 0.000 1.182 155 Y HN 0.329 nan 8.280 nan 0.000 0.502 156 V N 6.996 126.787 119.914 -0.206 0.000 2.577 156 V HA 0.295 4.408 4.120 -0.013 0.000 0.303 156 V C -0.780 175.078 176.094 -0.395 0.000 1.042 156 V CA -1.047 61.157 62.300 -0.160 0.000 0.872 156 V CB 1.622 33.554 31.823 0.182 0.000 0.998 156 V HN 0.802 nan 8.190 nan 0.000 0.423 157 E N 2.875 122.847 120.200 -0.379 0.000 2.171 157 E HA 0.732 5.075 4.350 -0.013 0.000 0.271 157 E C -0.982 175.506 176.600 -0.187 0.000 0.916 157 E CA -0.185 56.040 56.400 -0.292 0.000 0.774 157 E CB 1.740 31.342 29.700 -0.163 0.000 1.128 157 E HN 0.673 nan 8.360 nan 0.000 0.403 158 S N 3.123 118.698 115.700 -0.207 0.000 2.535 158 S HA 0.152 4.615 4.470 -0.013 0.000 0.272 158 S C -1.474 173.035 174.600 -0.152 0.000 1.149 158 S CA -0.868 57.248 58.200 -0.140 0.000 0.888 158 S CB 1.155 64.307 63.200 -0.080 0.000 1.110 158 S HN 0.521 nan 8.310 nan 0.000 0.463 159 E N 2.424 122.561 120.200 -0.104 0.000 2.415 159 E HA 0.058 4.400 4.350 -0.013 0.000 0.263 159 E C 1.432 177.996 176.600 -0.061 0.000 0.995 159 E CA 0.082 56.433 56.400 -0.082 0.000 0.915 159 E CB 0.850 30.522 29.700 -0.047 0.000 0.951 159 E HN 0.487 nan 8.360 nan 0.000 0.449 160 V N 3.665 123.545 119.914 -0.056 0.000 2.278 160 V HA -0.329 3.784 4.120 -0.013 0.000 0.251 160 V C 2.244 178.328 176.094 -0.017 0.000 1.062 160 V CA 2.334 64.616 62.300 -0.030 0.000 1.038 160 V CB -0.428 31.385 31.823 -0.016 0.000 0.646 160 V HN 0.770 nan 8.190 nan 0.000 0.447 161 E N -0.151 120.040 120.200 -0.016 0.000 2.284 161 E HA -0.279 4.063 4.350 -0.013 0.000 0.200 161 E C 1.849 178.443 176.600 -0.010 0.000 1.008 161 E CA 1.608 58.002 56.400 -0.010 0.000 0.829 161 E CB -0.228 29.466 29.700 -0.010 0.000 0.744 161 E HN 0.769 nan 8.360 nan 0.000 0.491 162 N N -0.723 117.968 118.700 -0.014 0.000 2.457 162 N HA 0.036 4.768 4.740 -0.013 0.000 0.180 162 N C 0.695 176.201 175.510 -0.007 0.000 1.050 162 N CA 0.091 53.134 53.050 -0.012 0.000 0.906 162 N CB 0.414 38.890 38.487 -0.018 0.000 0.968 162 N HN 0.199 nan 8.380 nan 0.000 0.445 163 G N 0.881 109.679 108.800 -0.003 0.000 2.741 163 G HA2 -0.272 3.680 3.960 -0.013 0.000 0.222 163 G HA3 -0.272 3.680 3.960 -0.013 0.000 0.222 163 G C -0.573 174.337 174.900 0.017 0.000 1.364 163 G CA -0.816 44.288 45.100 0.006 0.000 0.866 163 G HN 0.109 nan 8.290 nan 0.000 0.555 164 L N 2.493 123.734 121.223 0.031 0.000 2.410 164 L HA 0.365 4.697 4.340 -0.013 0.000 0.273 164 L C -0.973 175.921 176.870 0.040 0.000 1.152 164 L CA -1.303 53.574 54.840 0.062 0.000 0.855 164 L CB 0.551 42.658 42.059 0.079 0.000 1.129 164 L HN 0.544 nan 8.230 nan 0.000 0.463 165 P HA 0.076 nan 4.420 nan 0.000 0.275 165 P C -0.576 176.682 177.300 -0.071 0.000 1.228 165 P CA -0.482 62.601 63.100 -0.028 0.000 0.786 165 P CB 0.482 32.151 31.700 -0.053 0.000 0.927 166 T N 1.609 116.102 114.554 -0.102 0.000 2.829 166 T HA 0.276 4.618 4.350 -0.013 0.000 0.293 166 T C 0.519 175.058 174.700 -0.268 0.000 0.970 166 T CA -0.130 61.886 62.100 -0.140 0.000 1.168 166 T CB -0.273 68.525 68.868 -0.117 0.000 0.911 166 T HN 0.358 nan 8.240 nan 0.000 0.535 167 V N 2.210 121.941 119.914 -0.305 0.000 2.864 167 V HA 0.768 4.880 4.120 -0.013 0.000 0.314 167 V C -2.703 173.114 176.094 -0.461 0.000 1.073 167 V CA -2.975 58.988 62.300 -0.561 0.000 0.956 167 V CB 1.160 32.643 31.823 -0.567 0.000 1.023 167 V HN 0.491 nan 8.190 nan 0.000 0.435 168 P HA 0.318 nan 4.420 nan 0.000 0.270 168 P C 0.816 178.042 177.300 -0.123 0.000 1.223 168 P CA 0.336 63.215 63.100 -0.367 0.000 0.785 168 P CB 0.694 32.145 31.700 -0.416 0.000 0.923 169 A N 2.266 125.069 122.820 -0.029 0.000 2.019 169 A HA -0.181 4.131 4.320 -0.013 0.000 0.219 169 A C 1.524 179.175 177.584 0.112 0.000 1.164 169 A CA 1.653 53.713 52.037 0.038 0.000 0.644 169 A CB -1.144 17.870 19.000 0.023 0.000 0.805 169 A HN 0.729 nan 8.150 nan 0.000 0.449 170 N N -1.694 117.105 118.700 0.166 0.000 2.449 170 N HA -0.023 4.709 4.740 -0.013 0.000 0.191 170 N C -0.717 175.000 175.510 0.345 0.000 1.161 170 N CA -0.084 53.095 53.050 0.216 0.000 0.863 170 N CB -0.288 38.308 38.487 0.182 0.000 0.980 170 N HN 0.477 nan 8.380 nan 0.000 0.458 171 W N 2.021 123.337 121.300 0.028 0.000 2.433 171 W HA 0.488 5.139 4.660 -0.014 0.000 0.315 171 W C 0.162 176.765 176.519 0.140 0.000 1.087 171 W CA -1.067 56.318 57.345 0.067 0.000 1.205 171 W CB 1.073 30.529 29.460 -0.006 0.000 1.288 171 W HN -0.016 nan 8.180 nan 0.000 0.504 172 S N 2.658 118.571 115.700 0.355 0.000 2.513 172 S HA 0.606 5.069 4.470 -0.013 0.000 0.299 172 S C -0.994 173.766 174.600 0.268 0.000 1.087 172 S CA -0.968 57.403 58.200 0.285 0.000 1.012 172 S CB 1.655 64.945 63.200 0.151 0.000 1.044 172 S HN 0.382 nan 8.310 nan 0.000 0.485 173 L N 2.832 124.134 121.223 0.132 0.000 2.534 173 L HA 0.249 4.581 4.340 -0.013 0.000 0.271 173 L C 0.855 177.638 176.870 -0.146 0.000 1.178 173 L CA 0.982 55.675 54.840 -0.243 0.000 0.907 173 L CB -0.245 41.678 42.059 -0.226 0.000 1.164 173 L HN 1.030 nan 8.230 nan 0.000 0.482 174 H N 4.340 123.207 119.070 -0.340 0.000 2.430 174 H HA 0.420 4.968 4.556 -0.013 0.000 0.297 174 H C -0.055 175.034 175.328 -0.398 0.000 1.016 174 H CA 0.565 56.444 56.048 -0.282 0.000 1.294 174 H CB 0.576 30.200 29.762 -0.230 0.000 1.465 174 H HN 0.482 nan 8.280 nan 0.000 0.547 175 R N 0.444 120.594 120.500 -0.583 0.000 2.771 175 R HA 0.409 4.742 4.340 -0.013 0.000 0.274 175 R C -1.180 174.696 176.300 -0.707 0.000 0.987 175 R CA -0.692 54.849 56.100 -0.930 0.000 0.908 175 R CB 2.004 31.110 30.300 -1.991 0.000 1.213 175 R HN 0.372 nan 8.270 nan 0.000 0.468 176 E N 1.312 121.244 120.200 -0.447 0.000 2.335 176 E HA 0.311 4.654 4.350 -0.013 0.000 0.280 176 E C -1.621 175.123 176.600 0.240 0.000 0.918 176 E CA -0.478 55.890 56.400 -0.053 0.000 0.765 176 E CB 2.514 32.175 29.700 -0.065 0.000 1.218 176 E HN 0.414 nan 8.360 nan 0.000 0.425 177 K N 3.395 124.070 120.400 0.459 0.000 2.482 177 K HA 0.449 4.762 4.320 -0.013 0.000 0.251 177 K C -1.742 175.083 176.600 0.376 0.000 0.936 177 K CA -0.704 55.830 56.287 0.411 0.000 0.791 177 K CB 1.933 34.696 32.500 0.438 0.000 1.213 177 K HN 0.270 nan 8.250 nan 0.000 0.428 178 V N 2.737 122.799 119.914 0.245 0.000 2.370 178 V HA 0.704 4.817 4.120 -0.013 0.000 0.283 178 V C -0.614 175.604 176.094 0.206 0.000 1.023 178 V CA -0.669 61.751 62.300 0.200 0.000 0.857 178 V CB 1.137 33.024 31.823 0.106 0.000 0.985 178 V HN 0.870 nan 8.190 nan 0.000 0.443 179 A N 3.874 126.855 122.820 0.269 0.000 2.402 179 A HA 0.861 5.173 4.320 -0.013 0.000 0.291 179 A C 0.470 178.163 177.584 0.183 0.000 1.051 179 A CA 0.205 52.372 52.037 0.216 0.000 0.716 179 A CB 1.181 20.315 19.000 0.222 0.000 1.223 179 A HN 1.893 nan 8.150 nan 0.000 0.425 180 G N 2.316 111.180 108.800 0.107 0.000 2.556 180 G HA2 -0.320 3.633 3.960 -0.013 0.000 0.283 180 G HA3 -0.320 3.633 3.960 -0.013 0.000 0.283 180 G C 0.763 175.693 174.900 0.049 0.000 1.177 180 G CA 0.875 46.020 45.100 0.074 0.000 0.978 180 G HN 1.756 nan 8.290 nan 0.000 0.554 181 Q N -0.282 119.537 119.800 0.032 0.000 2.365 181 Q HA 0.517 4.849 4.340 -0.013 0.000 0.203 181 Q C 0.397 176.376 176.000 -0.035 0.000 0.929 181 Q CA 0.608 56.413 55.803 0.004 0.000 0.948 181 Q CB 0.455 29.194 28.738 0.002 0.000 1.043 181 Q HN 0.585 nan 8.270 nan 0.000 0.505 182 V N 0.916 120.794 119.914 -0.059 0.000 2.604 182 V HA 0.708 4.820 4.120 -0.013 0.000 0.305 182 V C -0.486 175.408 176.094 -0.334 0.000 1.043 182 V CA -1.008 61.145 62.300 -0.246 0.000 0.888 182 V CB 1.634 33.218 31.823 -0.398 0.000 0.995 182 V HN 0.268 nan 8.190 nan 0.000 0.429 183 A N 4.129 126.746 122.820 -0.340 0.000 2.260 183 A HA 0.799 5.111 4.320 -0.013 0.000 0.314 183 A C -1.234 176.168 177.584 -0.304 0.000 1.257 183 A CA -0.326 51.592 52.037 -0.199 0.000 0.871 183 A CB 0.227 19.188 19.000 -0.064 0.000 1.166 183 A HN 0.742 nan 8.150 nan 0.000 0.522 184 Y N 2.017 122.405 120.300 0.147 0.000 2.342 184 Y HA 0.581 5.123 4.550 -0.014 0.000 0.338 184 Y C 0.727 176.816 175.900 0.314 0.000 0.965 184 Y CA -0.182 58.055 58.100 0.228 0.000 1.159 184 Y CB 1.378 40.040 38.460 0.337 0.000 1.157 184 Y HN 0.672 nan 8.280 nan 0.000 0.486 185 R N 2.481 123.151 120.500 0.283 0.000 2.795 185 R HA 0.713 5.045 4.340 -0.013 0.000 0.275 185 R C -1.914 174.480 176.300 0.158 0.000 0.981 185 R CA -1.326 54.840 56.100 0.110 0.000 0.917 185 R CB 2.466 32.733 30.300 -0.055 0.000 1.202 185 R HN 0.491 nan 8.270 nan 0.000 0.469 186 L N 2.325 123.494 121.223 -0.090 0.000 2.376 186 L HA 0.448 4.781 4.340 -0.013 0.000 0.275 186 L C -1.663 175.102 176.870 -0.174 0.000 0.987 186 L CA -0.463 54.384 54.840 0.012 0.000 0.828 186 L CB 1.208 43.284 42.059 0.028 0.000 1.249 186 L HN 0.497 nan 8.230 nan 0.000 0.409 187 Y N 2.740 123.049 120.300 0.016 0.000 2.361 187 Y HA 0.572 5.114 4.550 -0.013 0.000 0.332 187 Y C 0.093 175.867 175.900 -0.210 0.000 1.101 187 Y CA -0.206 57.876 58.100 -0.030 0.000 1.137 187 Y CB 1.650 40.148 38.460 0.063 0.000 1.207 187 Y HN 0.530 nan 8.280 nan 0.000 0.463 188 Q N 3.503 123.259 119.800 -0.073 0.000 2.316 188 Q HA 0.363 4.696 4.340 -0.013 0.000 0.264 188 Q C -0.919 174.935 176.000 -0.244 0.000 0.987 188 Q CA -1.007 54.638 55.803 -0.263 0.000 0.852 188 Q CB 1.194 29.679 28.738 -0.422 0.000 1.287 188 Q HN 0.594 nan 8.270 nan 0.000 0.448 189 R N 3.319 123.601 120.500 -0.364 0.000 2.346 189 R HA 0.249 4.582 4.340 -0.013 0.000 0.311 189 R C -1.132 175.078 176.300 -0.150 0.000 0.983 189 R CA -0.361 55.525 56.100 -0.358 0.000 0.880 189 R CB 1.150 31.083 30.300 -0.612 0.000 1.100 189 R HN 0.653 nan 8.270 nan 0.000 0.453 190 E N 2.574 122.749 120.200 -0.043 0.000 2.134 190 E HA 0.212 4.555 4.350 -0.013 0.000 0.278 190 E C -0.625 175.986 176.600 0.018 0.000 0.959 190 E CA -0.494 55.899 56.400 -0.012 0.000 0.783 190 E CB 1.817 31.525 29.700 0.012 0.000 1.095 190 E HN 0.638 nan 8.360 nan 0.000 0.399 191 A N 4.866 127.688 122.820 0.004 0.000 2.517 191 A HA 0.099 4.411 4.320 -0.013 0.000 0.284 191 A C 0.400 178.000 177.584 0.027 0.000 1.195 191 A CA 0.635 52.683 52.037 0.018 0.000 0.873 191 A CB -0.637 18.365 19.000 0.002 0.000 1.055 191 A HN 0.643 nan 8.150 nan 0.000 0.538 192 Q N 0.000 119.828 119.800 0.047 0.000 2.315 192 Q HA 0.000 4.332 4.340 -0.013 0.000 0.214 192 Q CA 0.000 55.828 55.803 0.042 0.000 1.022 192 Q CB 0.000 28.762 28.738 0.039 0.000 1.108 192 Q HN 0.000 nan 8.270 nan 0.000 0.481