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 2z43_1_A DATA FIRST_RESID 72 DATA SEQUENCE RFKTALEVKK ERMNVKKIST GSQALDGLLA GGIETRTMTE FFGEFGSGKT DATA SEQUENCE QLCHQLSVNV QLPPEKGGLS GKAVYIDTEG TFRWERIENM AKALGLDIDN DATA SEQUENCE VMNNIYYIRA INTDHQIAIV DDLQELVSKD PSIKLIVVDS VTSHFRAEYP DATA SEQUENCE GRENLAVRQQ KLNKHLHQLT RLAEVYDIAV IITNQVXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX GIRIQLKKSR GNRRIARVVD APHLPEGEVV FALTEEGIRD DATA SEQUENCE AE 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 72 R HA 0.000 nan 4.340 nan 0.000 0.208 72 R C 0.000 176.244 176.300 -0.093 0.000 0.893 72 R CA 0.000 56.070 56.100 -0.050 0.000 0.921 72 R CB 0.000 30.316 30.300 0.027 0.000 0.687 73 F N 1.679 121.629 119.950 -0.000 0.000 2.388 73 F HA 0.509 4.841 4.527 -0.324 0.000 0.358 73 F C 0.205 176.004 175.800 -0.002 0.000 1.122 73 F CA -0.484 57.516 58.000 -0.001 0.000 1.056 73 F CB 1.578 40.578 39.000 -0.001 0.000 1.155 73 F HN 0.203 nan 8.300 nan 0.000 0.461 74 K N 1.174 121.698 120.400 0.206 0.000 2.393 74 K HA 0.549 4.674 4.320 -0.324 0.000 0.241 74 K C -0.501 176.163 176.600 0.107 0.000 1.055 74 K CA -1.041 55.315 56.287 0.116 0.000 0.951 74 K CB 1.624 34.162 32.500 0.064 0.000 1.285 74 K HN 0.383 nan 8.250 nan 0.000 0.500 75 T N -0.895 113.695 114.554 0.060 0.000 2.925 75 T HA 0.366 4.522 4.350 -0.324 0.000 0.285 75 T C 0.866 175.584 174.700 0.030 0.000 1.021 75 T CA -0.336 61.788 62.100 0.039 0.000 1.042 75 T CB 1.425 70.305 68.868 0.020 0.000 1.037 75 T HN 0.572 nan 8.240 nan 0.000 0.481 76 A N 3.296 126.129 122.820 0.022 0.000 2.125 76 A HA 0.021 4.147 4.320 -0.324 0.000 0.219 76 A C 1.957 179.544 177.584 0.005 0.000 1.156 76 A CA 1.093 53.138 52.037 0.012 0.000 0.671 76 A CB -0.658 18.345 19.000 0.005 0.000 0.794 76 A HN 0.679 nan 8.150 nan 0.000 0.459 77 L N -0.065 121.161 121.223 0.006 0.000 2.156 77 L HA -0.056 4.090 4.340 -0.324 0.000 0.208 77 L C 2.057 178.930 176.870 0.004 0.000 1.095 77 L CA 2.059 56.900 54.840 0.001 0.000 0.770 77 L CB -0.679 41.380 42.059 0.000 0.000 0.914 77 L HN 0.506 nan 8.230 nan 0.000 0.439 78 E N -0.883 119.322 120.200 0.009 0.000 2.077 78 E HA -0.197 3.959 4.350 -0.324 0.000 0.193 78 E C 2.235 178.840 176.600 0.008 0.000 0.989 78 E CA 1.739 58.146 56.400 0.010 0.000 0.800 78 E CB -0.346 29.365 29.700 0.017 0.000 0.746 78 E HN 0.508 nan 8.360 nan 0.000 0.452 79 V N 0.379 120.298 119.914 0.009 0.000 2.490 79 V HA -0.267 3.659 4.120 -0.324 0.000 0.250 79 V C 2.200 178.292 176.094 -0.002 0.000 1.061 79 V CA 2.146 64.449 62.300 0.005 0.000 1.064 79 V CB -0.486 31.341 31.823 0.005 0.000 0.670 79 V HN 0.131 nan 8.190 nan 0.000 0.461 80 K N 0.477 120.875 120.400 -0.004 0.000 2.062 80 K HA -0.145 3.980 4.320 -0.324 0.000 0.205 80 K C 2.318 178.914 176.600 -0.006 0.000 1.051 80 K CA 1.538 57.820 56.287 -0.010 0.000 0.941 80 K CB -0.202 32.291 32.500 -0.012 0.000 0.719 80 K HN 0.532 nan 8.250 nan 0.000 0.440 81 K N 0.654 121.052 120.400 -0.003 0.000 2.026 81 K HA -0.144 3.982 4.320 -0.324 0.000 0.208 81 K C 2.139 178.739 176.600 -0.000 0.000 1.048 81 K CA 1.278 57.564 56.287 -0.002 0.000 0.929 81 K CB -0.090 32.410 32.500 0.000 0.000 0.713 81 K HN 0.174 nan 8.250 nan 0.000 0.439 82 E N 0.881 121.082 120.200 0.002 0.000 2.204 82 E HA -0.163 3.993 4.350 -0.324 0.000 0.195 82 E C 1.624 178.225 176.600 0.002 0.000 0.990 82 E CA 1.122 57.524 56.400 0.003 0.000 0.821 82 E CB 0.231 29.934 29.700 0.005 0.000 0.750 82 E HN 0.288 nan 8.360 nan 0.000 0.477 83 R N -0.442 120.058 120.500 -0.000 0.000 2.365 83 R HA 0.169 4.315 4.340 -0.324 0.000 0.223 83 R C 2.317 178.615 176.300 -0.003 0.000 0.899 83 R CA 0.269 56.369 56.100 -0.000 0.000 1.059 83 R CB -0.184 30.114 30.300 -0.002 0.000 1.086 83 R HN 0.192 nan 8.270 nan 0.000 0.522 84 M N 1.243 120.840 119.600 -0.005 0.000 2.557 84 M HA 0.040 4.325 4.480 -0.324 0.000 0.259 84 M C -0.320 175.977 176.300 -0.005 0.000 1.086 84 M CA 0.418 55.714 55.300 -0.008 0.000 1.096 84 M CB -0.745 31.849 32.600 -0.010 0.000 1.424 84 M HN -0.116 nan 8.290 nan 0.000 0.488 85 N N 1.434 120.133 118.700 -0.001 0.000 2.353 85 N HA 0.168 4.713 4.740 -0.324 0.000 0.248 85 N C -0.640 174.871 175.510 0.002 0.000 1.240 85 N CA -0.396 52.655 53.050 0.001 0.000 0.862 85 N CB 0.242 38.732 38.487 0.004 0.000 1.086 85 N HN 0.107 nan 8.380 nan 0.000 0.453 86 V N 1.333 121.249 119.914 0.003 0.000 2.475 86 V HA -0.069 3.857 4.120 -0.324 0.000 0.292 86 V C 0.634 176.734 176.094 0.010 0.000 1.003 86 V CA 0.440 62.743 62.300 0.005 0.000 1.120 86 V CB -0.720 31.108 31.823 0.009 0.000 0.937 86 V HN 0.651 nan 8.190 nan 0.000 0.476 87 K N 5.569 125.975 120.400 0.010 0.000 2.274 87 K HA 0.614 4.740 4.320 -0.324 0.000 0.262 87 K C -0.560 176.051 176.600 0.018 0.000 0.961 87 K CA -0.694 55.601 56.287 0.014 0.000 0.833 87 K CB 1.806 34.315 32.500 0.015 0.000 1.102 87 K HN 0.578 nan 8.250 nan 0.000 0.436 88 K N 2.798 123.210 120.400 0.020 0.000 2.435 88 K HA 0.531 4.656 4.320 -0.324 0.000 0.251 88 K C -0.801 175.811 176.600 0.021 0.000 0.954 88 K CA -0.843 55.459 56.287 0.025 0.000 0.820 88 K CB 2.134 34.651 32.500 0.029 0.000 1.292 88 K HN 0.406 nan 8.250 nan 0.000 0.436 89 I N 1.118 121.701 120.570 0.022 0.000 2.410 89 I HA 0.109 4.084 4.170 -0.324 0.000 0.286 89 I C 0.261 176.382 176.117 0.007 0.000 1.009 89 I CA -0.554 60.755 61.300 0.015 0.000 1.111 89 I CB 1.970 39.979 38.000 0.015 0.000 1.262 89 I HN 0.494 nan 8.210 nan 0.000 0.443 90 S N 2.933 118.633 115.700 0.001 0.000 2.568 90 S HA 0.049 4.325 4.470 -0.324 0.000 0.282 90 S C 1.388 175.970 174.600 -0.030 0.000 1.338 90 S CA 0.159 58.353 58.200 -0.010 0.000 1.045 90 S CB 0.696 63.892 63.200 -0.007 0.000 0.873 90 S HN 0.795 nan 8.310 nan 0.000 0.516 91 T N 1.265 115.787 114.554 -0.054 0.000 3.081 91 T HA 0.364 4.519 4.350 -0.324 0.000 0.255 91 T C 1.481 176.128 174.700 -0.089 0.000 1.113 91 T CA 0.687 62.725 62.100 -0.103 0.000 1.082 91 T CB -0.240 68.522 68.868 -0.177 0.000 0.939 91 T HN 1.548 nan 8.240 nan 0.000 0.506 92 G N 0.732 109.500 108.800 -0.052 0.000 2.254 92 G HA2 -0.215 3.551 3.960 -0.324 0.000 0.225 92 G HA3 -0.215 3.551 3.960 -0.324 0.000 0.225 92 G C 0.239 175.126 174.900 -0.022 0.000 1.003 92 G CA 0.124 45.206 45.100 -0.031 0.000 0.622 92 G HN 0.998 nan 8.290 nan 0.000 0.507 93 S N 0.252 115.926 115.700 -0.043 0.000 2.437 93 S HA 0.585 4.860 4.470 -0.324 0.000 0.305 93 S C 1.265 175.857 174.600 -0.013 0.000 1.109 93 S CA 0.336 58.528 58.200 -0.014 0.000 1.099 93 S CB 1.516 64.706 63.200 -0.017 0.000 1.004 93 S HN 0.373 nan 8.310 nan 0.000 0.475 94 Q N 3.423 123.228 119.800 0.007 0.000 2.119 94 Q HA -0.073 4.073 4.340 -0.324 0.000 0.201 94 Q C 2.348 178.355 176.000 0.011 0.000 0.972 94 Q CA 1.611 57.418 55.803 0.007 0.000 0.847 94 Q CB -0.279 28.466 28.738 0.012 0.000 0.903 94 Q HN 0.914 nan 8.270 nan 0.000 0.433 95 A N 0.884 123.720 122.820 0.027 0.000 1.877 95 A HA -0.174 3.951 4.320 -0.324 0.000 0.216 95 A C 2.031 179.632 177.584 0.027 0.000 1.186 95 A CA 1.127 53.187 52.037 0.038 0.000 0.620 95 A CB -0.582 18.460 19.000 0.070 0.000 0.822 95 A HN 0.327 nan 8.150 nan 0.000 0.443 96 L N 0.094 121.318 121.223 0.002 0.000 2.093 96 L HA -0.135 4.011 4.340 -0.324 0.000 0.208 96 L C 1.588 178.441 176.870 -0.028 0.000 1.085 96 L CA 2.352 57.162 54.840 -0.049 0.000 0.755 96 L CB -0.738 41.185 42.059 -0.226 0.000 0.904 96 L HN 0.325 nan 8.230 nan 0.000 0.435 97 D N -0.427 119.958 120.400 -0.025 0.000 2.123 97 D HA -0.147 4.298 4.640 -0.324 0.000 0.196 97 D C 2.148 178.448 176.300 -0.000 0.000 0.992 97 D CA 1.406 55.401 54.000 -0.009 0.000 0.833 97 D CB -0.624 40.172 40.800 -0.007 0.000 0.954 97 D HN 0.472 nan 8.370 nan 0.000 0.455 98 G N 0.800 109.600 108.800 0.001 0.000 2.476 98 G HA2 -0.259 3.507 3.960 -0.324 0.000 0.218 98 G HA3 -0.259 3.507 3.960 -0.324 0.000 0.218 98 G C 1.561 176.457 174.900 -0.007 0.000 1.164 98 G CA 0.651 45.751 45.100 0.000 0.000 0.768 98 G HN 0.266 nan 8.290 nan 0.000 0.560 99 L N 0.212 121.432 121.223 -0.005 0.000 2.187 99 L HA 0.122 4.268 4.340 -0.324 0.000 0.213 99 L C 2.237 179.087 176.870 -0.033 0.000 1.100 99 L CA 1.194 56.024 54.840 -0.016 0.000 0.765 99 L CB -0.108 41.951 42.059 -0.000 0.000 0.904 99 L HN 0.207 nan 8.230 nan 0.000 0.437 100 L N -0.502 120.713 121.223 -0.013 0.000 2.653 100 L HA 0.295 4.440 4.340 -0.324 0.000 0.231 100 L C 1.266 178.139 176.870 0.005 0.000 1.153 100 L CA 0.284 55.122 54.840 -0.002 0.000 0.933 100 L CB -0.519 41.563 42.059 0.038 0.000 1.175 100 L HN 0.300 nan 8.230 nan 0.000 0.473 101 A N 0.291 123.104 122.820 -0.012 0.000 2.822 101 A HA -0.129 3.996 4.320 -0.324 0.000 0.287 101 A C 1.331 178.930 177.584 0.026 0.000 1.479 101 A CA 0.969 53.008 52.037 0.004 0.000 0.779 101 A CB -1.806 17.201 19.000 0.012 0.000 1.022 101 A HN 0.852 nan 8.150 nan 0.000 0.532 102 G N -3.676 105.136 108.800 0.020 0.000 2.612 102 G HA2 0.523 4.288 3.960 -0.324 0.000 0.200 102 G HA3 0.523 4.288 3.960 -0.324 0.000 0.200 102 G C 0.743 175.656 174.900 0.022 0.000 1.053 102 G CA 1.007 46.120 45.100 0.022 0.000 0.707 102 G HN 2.983 nan 8.290 nan 0.000 0.497 103 G N -0.472 108.348 108.800 0.033 0.000 2.398 103 G HA2 0.468 4.233 3.960 -0.324 0.000 0.251 103 G HA3 0.468 4.233 3.960 -0.324 0.000 0.251 103 G C -1.372 173.564 174.900 0.060 0.000 1.277 103 G CA -0.170 44.952 45.100 0.035 0.000 0.927 103 G HN 0.774 nan 8.290 nan 0.000 0.477 104 I N 1.763 122.368 120.570 0.057 0.000 2.496 104 I HA 0.359 4.334 4.170 -0.324 0.000 0.285 104 I C 0.584 176.734 176.117 0.056 0.000 1.080 104 I CA -0.077 61.269 61.300 0.076 0.000 1.404 104 I CB 0.992 39.031 38.000 0.066 0.000 1.403 104 I HN 0.655 nan 8.210 nan 0.000 0.539 105 E N 4.789 125.024 120.200 0.057 0.000 2.179 105 E HA 0.350 4.505 4.350 -0.324 0.000 0.275 105 E C -0.354 176.258 176.600 0.021 0.000 0.945 105 E CA -0.589 55.833 56.400 0.035 0.000 0.792 105 E CB 1.352 31.072 29.700 0.034 0.000 1.125 105 E HN 0.711 nan 8.360 nan 0.000 0.397 106 T N 1.726 116.289 114.554 0.014 0.000 2.813 106 T HA 0.204 4.360 4.350 -0.324 0.000 0.297 106 T C 0.700 175.399 174.700 -0.002 0.000 1.036 106 T CA -0.309 61.797 62.100 0.011 0.000 1.044 106 T CB 0.863 69.740 68.868 0.015 0.000 0.993 106 T HN 0.879 nan 8.240 nan 0.000 0.535 107 R N -0.992 119.507 120.500 -0.001 0.000 3.963 107 R HA -0.134 4.012 4.340 -0.324 0.000 0.394 107 R C -0.551 175.735 176.300 -0.024 0.000 1.131 107 R CA 1.237 57.329 56.100 -0.013 0.000 1.059 107 R CB -2.080 28.206 30.300 -0.023 0.000 1.614 107 R HN 0.910 nan 8.270 nan 0.000 0.546 108 T N -0.170 114.374 114.554 -0.017 0.000 2.903 108 T HA 0.528 4.683 4.350 -0.324 0.000 0.299 108 T C -0.683 174.015 174.700 -0.003 0.000 1.093 108 T CA -0.630 61.458 62.100 -0.020 0.000 1.002 108 T CB 2.179 71.031 68.868 -0.028 0.000 1.127 108 T HN 0.206 nan 8.240 nan 0.000 0.488 109 M N 2.444 122.041 119.600 -0.004 0.000 2.205 109 M HA 0.548 4.833 4.480 -0.324 0.000 0.344 109 M C -1.181 175.128 176.300 0.015 0.000 1.085 109 M CA -0.088 55.215 55.300 0.005 0.000 1.001 109 M CB 0.926 33.522 32.600 -0.008 0.000 1.626 109 M HN 0.551 nan 8.290 nan 0.000 0.442 110 T N 3.844 118.422 114.554 0.039 0.000 2.812 110 T HA 0.332 4.488 4.350 -0.324 0.000 0.282 110 T C -1.060 173.665 174.700 0.042 0.000 0.990 110 T CA -0.678 61.436 62.100 0.023 0.000 0.960 110 T CB 1.418 70.328 68.868 0.069 0.000 0.948 110 T HN 0.727 nan 8.240 nan 0.000 0.438 111 E N 2.765 122.942 120.200 -0.039 0.000 2.191 111 E HA 0.484 4.640 4.350 -0.324 0.000 0.278 111 E C -1.381 175.154 176.600 -0.110 0.000 0.972 111 E CA -0.686 55.735 56.400 0.036 0.000 0.804 111 E CB 0.740 30.481 29.700 0.069 0.000 1.110 111 E HN 0.406 nan 8.360 nan 0.000 0.394 112 F N 4.917 124.936 119.950 0.115 0.000 2.444 112 F HA 0.410 4.741 4.527 -0.328 0.000 0.342 112 F C -0.401 175.498 175.800 0.166 0.000 1.121 112 F CA -0.724 57.327 58.000 0.086 0.000 0.997 112 F CB 0.970 39.982 39.000 0.020 0.000 1.130 112 F HN 0.382 nan 8.300 nan 0.000 0.454 113 F N 0.640 120.669 119.950 0.133 0.000 2.593 113 F HA 1.031 5.363 4.527 -0.326 0.000 0.320 113 F C -0.188 175.675 175.800 0.104 0.000 1.060 113 F CA -1.127 56.935 58.000 0.104 0.000 0.940 113 F CB 1.875 40.907 39.000 0.054 0.000 1.268 113 F HN 0.752 nan 8.300 nan 0.000 0.475 114 G N 0.933 109.866 108.800 0.222 0.000 2.345 114 G HA2 0.241 4.007 3.960 -0.324 0.000 0.285 114 G HA3 0.241 4.007 3.960 -0.324 0.000 0.285 114 G C -1.891 173.090 174.900 0.135 0.000 1.297 114 G CA -1.020 44.141 45.100 0.102 0.000 0.875 114 G HN 0.837 nan 8.290 nan 0.000 0.506 115 E N -0.689 119.573 120.200 0.103 0.000 2.369 115 E HA 0.408 4.563 4.350 -0.324 0.000 0.255 115 E C -0.424 176.261 176.600 0.142 0.000 1.172 115 E CA -0.614 55.865 56.400 0.131 0.000 0.932 115 E CB 1.326 31.095 29.700 0.115 0.000 1.040 115 E HN 0.383 nan 8.360 nan 0.000 0.454 116 F N 0.709 120.689 119.950 0.050 0.000 2.608 116 F HA 0.142 4.475 4.527 -0.323 0.000 0.380 116 F C 1.368 177.184 175.800 0.027 0.000 1.083 116 F CA 1.661 59.687 58.000 0.043 0.000 1.266 116 F CB 0.100 39.121 39.000 0.034 0.000 1.076 116 F HN 0.656 nan 8.300 nan 0.000 0.574 117 G N 2.953 111.468 108.800 -0.474 0.000 2.179 117 G HA2 -0.373 3.393 3.960 -0.324 0.000 0.260 117 G HA3 -0.373 3.393 3.960 -0.324 0.000 0.260 117 G C 1.132 175.974 174.900 -0.097 0.000 0.977 117 G CA 0.798 45.747 45.100 -0.251 0.000 0.641 117 G HN 1.261 nan 8.290 nan 0.000 0.533 118 S N -0.773 114.894 115.700 -0.056 0.000 2.474 118 S HA 0.349 4.624 4.470 -0.324 0.000 0.235 118 S C 2.253 176.863 174.600 0.016 0.000 0.997 118 S CA 1.771 59.960 58.200 -0.018 0.000 0.949 118 S CB 0.088 63.293 63.200 0.009 0.000 0.766 118 S HN 2.374 nan 8.310 nan 0.000 0.517 119 G N 1.844 110.646 108.800 0.004 0.000 2.480 119 G HA2 -0.250 3.516 3.960 -0.324 0.000 0.193 119 G HA3 -0.250 3.516 3.960 -0.324 0.000 0.193 119 G C 0.858 175.767 174.900 0.016 0.000 1.004 119 G CA 0.184 45.335 45.100 0.085 0.000 0.696 119 G HN 0.605 nan 8.290 nan 0.000 0.478 120 K N 0.250 120.658 120.400 0.014 0.000 2.020 120 K HA -0.087 4.039 4.320 -0.324 0.000 0.212 120 K C 2.091 178.680 176.600 -0.018 0.000 1.050 120 K CA 2.261 58.550 56.287 0.004 0.000 0.929 120 K CB -0.863 31.692 32.500 0.092 0.000 0.714 120 K HN 0.253 nan 8.250 nan 0.000 0.443 121 T N 1.286 115.840 114.554 0.000 0.000 2.812 121 T HA -0.078 4.077 4.350 -0.324 0.000 0.264 121 T C 1.989 176.778 174.700 0.149 0.000 1.042 121 T CA 1.120 63.284 62.100 0.105 0.000 1.140 121 T CB -0.139 68.777 68.868 0.079 0.000 0.870 121 T HN 0.284 nan 8.240 nan 0.000 0.445 122 Q N 0.630 120.432 119.800 0.003 0.000 2.152 122 Q HA -0.060 4.085 4.340 -0.324 0.000 0.206 122 Q C 2.392 178.408 176.000 0.026 0.000 0.985 122 Q CA 1.065 56.860 55.803 -0.013 0.000 0.863 122 Q CB -0.528 28.172 28.738 -0.064 0.000 0.904 122 Q HN 0.462 nan 8.270 nan 0.000 0.422 123 L N -0.042 121.140 121.223 -0.068 0.000 2.083 123 L HA -0.221 3.925 4.340 -0.324 0.000 0.209 123 L C 2.454 179.259 176.870 -0.109 0.000 1.083 123 L CA 0.900 55.626 54.840 -0.190 0.000 0.752 123 L CB -0.187 41.587 42.059 -0.474 0.000 0.899 123 L HN 0.334 nan 8.230 nan 0.000 0.433 124 C N -1.070 118.209 119.300 -0.034 0.000 2.425 124 C HA -0.178 4.087 4.460 -0.324 0.000 0.277 124 C C 2.593 177.660 174.990 0.128 0.000 1.280 124 C CA 0.454 59.450 59.018 -0.038 0.000 1.744 124 C CB -1.236 26.446 27.740 -0.096 0.000 1.989 124 C HN 0.538 nan 8.230 nan 0.000 0.491 125 H N -0.348 118.829 119.070 0.178 0.000 2.326 125 H HA -0.144 4.221 4.556 -0.319 0.000 0.301 125 H C 2.325 177.696 175.328 0.071 0.000 1.081 125 H CA 1.943 58.089 56.048 0.163 0.000 1.334 125 H CB -0.309 29.441 29.762 -0.021 0.000 1.385 125 H HN 0.413 nan 8.280 nan 0.000 0.504 126 Q N 1.417 121.289 119.800 0.120 0.000 2.030 126 Q HA -0.112 4.034 4.340 -0.324 0.000 0.204 126 Q C 2.464 178.476 176.000 0.020 0.000 0.986 126 Q CA 1.267 57.094 55.803 0.040 0.000 0.843 126 Q CB -0.491 28.237 28.738 -0.016 0.000 0.904 126 Q HN 0.410 nan 8.270 nan 0.000 0.420 127 L N -0.294 120.923 121.223 -0.010 0.000 2.083 127 L HA -0.171 3.975 4.340 -0.324 0.000 0.209 127 L C 2.401 179.286 176.870 0.023 0.000 1.083 127 L CA 1.257 56.086 54.840 -0.017 0.000 0.752 127 L CB -0.498 41.527 42.059 -0.056 0.000 0.899 127 L HN 0.162 nan 8.230 nan 0.000 0.433 128 S N -0.780 114.956 115.700 0.060 0.000 2.419 128 S HA -0.139 4.137 4.470 -0.324 0.000 0.235 128 S C 1.903 176.561 174.600 0.096 0.000 1.019 128 S CA 1.084 59.348 58.200 0.107 0.000 0.982 128 S CB -0.032 63.294 63.200 0.210 0.000 0.789 128 S HN 0.191 nan 8.310 nan 0.000 0.490 129 V N 1.764 121.725 119.914 0.078 0.000 2.492 129 V HA -0.000 3.925 4.120 -0.324 0.000 0.241 129 V C 1.816 177.936 176.094 0.043 0.000 1.041 129 V CA 0.966 63.304 62.300 0.063 0.000 1.057 129 V CB -0.564 31.292 31.823 0.056 0.000 0.711 129 V HN 0.335 nan 8.190 nan 0.000 0.468 130 N N 0.422 119.140 118.700 0.030 0.000 2.137 130 N HA -0.179 4.367 4.740 -0.324 0.000 0.190 130 N C 1.702 177.225 175.510 0.023 0.000 1.017 130 N CA 1.460 54.521 53.050 0.019 0.000 0.859 130 N CB -0.784 37.706 38.487 0.005 0.000 1.002 130 N HN 0.321 nan 8.380 nan 0.000 0.428 131 V N 1.205 121.136 119.914 0.029 0.000 2.568 131 V HA -0.256 3.670 4.120 -0.324 0.000 0.253 131 V C 1.760 177.875 176.094 0.035 0.000 1.072 131 V CA 1.755 64.074 62.300 0.032 0.000 1.084 131 V CB -0.278 31.569 31.823 0.040 0.000 0.676 131 V HN 0.428 nan 8.190 nan 0.000 0.469 132 Q N -0.652 119.171 119.800 0.037 0.000 2.331 132 Q HA 0.126 4.272 4.340 -0.324 0.000 0.203 132 Q C 0.763 176.779 176.000 0.027 0.000 0.944 132 Q CA 0.129 55.953 55.803 0.035 0.000 0.892 132 Q CB 0.051 28.812 28.738 0.038 0.000 0.983 132 Q HN 0.513 nan 8.270 nan 0.000 0.482 133 L N 3.292 124.530 121.223 0.024 0.000 2.483 133 L HA 0.089 4.234 4.340 -0.324 0.000 0.275 133 L C -1.865 175.016 176.870 0.018 0.000 1.220 133 L CA -1.586 53.265 54.840 0.019 0.000 0.833 133 L CB -0.160 41.909 42.059 0.016 0.000 1.102 133 L HN -0.014 nan 8.230 nan 0.000 0.490 134 P HA 0.134 nan 4.420 nan 0.000 0.274 134 P C -2.380 174.927 177.300 0.013 0.000 1.246 134 P CA -1.559 61.550 63.100 0.014 0.000 0.795 134 P CB 0.215 31.922 31.700 0.012 0.000 1.006 135 P HA -0.193 nan 4.420 nan 0.000 0.216 135 P C 1.372 178.679 177.300 0.011 0.000 1.150 135 P CA 1.784 64.892 63.100 0.012 0.000 0.843 135 P CB -0.217 31.490 31.700 0.012 0.000 0.787 136 E N -0.575 119.631 120.200 0.010 0.000 2.409 136 E HA -0.133 4.022 4.350 -0.324 0.000 0.198 136 E C 1.019 177.624 176.600 0.008 0.000 1.024 136 E CA 1.069 57.474 56.400 0.009 0.000 0.861 136 E CB -0.579 29.126 29.700 0.008 0.000 0.788 136 E HN 0.278 nan 8.360 nan 0.000 0.521 137 K N -0.387 120.019 120.400 0.009 0.000 2.414 137 K HA 0.225 4.350 4.320 -0.324 0.000 0.204 137 K C 0.799 177.404 176.600 0.008 0.000 1.026 137 K CA 0.315 56.607 56.287 0.009 0.000 1.108 137 K CB 1.200 33.705 32.500 0.009 0.000 0.855 137 K HN 0.272 nan 8.250 nan 0.000 0.517 138 G N 0.526 109.331 108.800 0.009 0.000 2.176 138 G HA2 -0.213 3.552 3.960 -0.324 0.000 0.232 138 G HA3 -0.213 3.552 3.960 -0.324 0.000 0.232 138 G C 0.451 175.357 174.900 0.010 0.000 0.986 138 G CA 0.015 45.120 45.100 0.008 0.000 0.643 138 G HN 0.529 nan 8.290 nan 0.000 0.522 139 G N -1.233 107.575 108.800 0.013 0.000 2.887 139 G HA2 0.686 4.452 3.960 -0.324 0.000 0.277 139 G HA3 0.686 4.452 3.960 -0.324 0.000 0.277 139 G C 0.542 175.453 174.900 0.018 0.000 1.346 139 G CA -0.598 44.512 45.100 0.016 0.000 1.058 139 G HN 0.596 nan 8.290 nan 0.000 0.535 140 L N -0.255 120.981 121.223 0.022 0.000 3.069 140 L HA 0.234 4.379 4.340 -0.324 0.000 0.271 140 L C 0.848 177.732 176.870 0.025 0.000 1.201 140 L CA -0.117 54.736 54.840 0.022 0.000 1.015 140 L CB 0.541 42.614 42.059 0.024 0.000 1.371 140 L HN 0.527 nan 8.230 nan 0.000 0.574 141 S N 0.905 116.620 115.700 0.025 0.000 3.631 141 S HA -0.145 4.131 4.470 -0.324 0.000 0.366 141 S C 0.526 175.146 174.600 0.032 0.000 0.993 141 S CA 0.592 58.807 58.200 0.026 0.000 1.167 141 S CB -1.339 61.874 63.200 0.022 0.000 0.909 141 S HN 0.717 nan 8.310 nan 0.000 0.478 142 G N -0.165 108.658 108.800 0.038 0.000 2.788 142 G HA2 0.703 4.469 3.960 -0.324 0.000 0.293 142 G HA3 0.703 4.469 3.960 -0.324 0.000 0.293 142 G C -0.743 174.194 174.900 0.062 0.000 1.305 142 G CA -0.948 44.181 45.100 0.048 0.000 1.005 142 G HN 0.252 nan 8.290 nan 0.000 0.496 143 K N -0.969 119.483 120.400 0.086 0.000 2.258 143 K HA 0.731 4.857 4.320 -0.324 0.000 0.236 143 K C -0.524 176.157 176.600 0.135 0.000 1.008 143 K CA -0.598 55.763 56.287 0.123 0.000 0.869 143 K CB 2.288 34.903 32.500 0.192 0.000 1.171 143 K HN 0.604 nan 8.250 nan 0.000 0.447 144 A N 0.894 123.818 122.820 0.173 0.000 2.380 144 A HA 0.627 4.752 4.320 -0.324 0.000 0.315 144 A C -1.119 176.608 177.584 0.239 0.000 1.101 144 A CA -0.675 51.459 52.037 0.162 0.000 0.771 144 A CB 1.363 20.447 19.000 0.139 0.000 1.287 144 A HN 0.346 nan 8.150 nan 0.000 0.436 145 V N 1.582 121.584 119.914 0.147 0.000 2.459 145 V HA 0.365 4.291 4.120 -0.324 0.000 0.295 145 V C -1.309 174.868 176.094 0.138 0.000 1.029 145 V CA -0.357 62.033 62.300 0.151 0.000 0.874 145 V CB 1.388 33.207 31.823 -0.007 0.000 0.985 145 V HN 0.765 nan 8.190 nan 0.000 0.438 146 Y N 5.620 125.962 120.300 0.070 0.000 2.464 146 Y HA 0.585 4.940 4.550 -0.325 0.000 0.326 146 Y C -0.218 175.693 175.900 0.018 0.000 0.969 146 Y CA -1.288 56.855 58.100 0.071 0.000 1.270 146 Y CB 1.125 39.644 38.460 0.099 0.000 1.103 146 Y HN 0.557 nan 8.280 nan 0.000 0.491 147 I N 5.554 126.231 120.570 0.180 0.000 2.322 147 I HA 0.117 4.092 4.170 -0.324 0.000 0.292 147 I C -0.091 176.176 176.117 0.251 0.000 1.060 147 I CA -0.195 61.165 61.300 0.100 0.000 1.309 147 I CB 0.471 38.476 38.000 0.007 0.000 1.415 147 I HN 0.479 nan 8.210 nan 0.000 0.492 148 D N 4.760 125.282 120.400 0.203 0.000 2.295 148 D HA 0.134 4.580 4.640 -0.324 0.000 0.248 148 D C 0.751 177.172 176.300 0.202 0.000 1.154 148 D CA 0.152 54.342 54.000 0.316 0.000 0.857 148 D CB 1.537 42.535 40.800 0.330 0.000 1.117 148 D HN 0.465 nan 8.370 nan 0.000 0.468 149 T N 2.843 117.523 114.554 0.210 0.000 3.039 149 T HA 0.024 4.180 4.350 -0.324 0.000 0.250 149 T C 1.003 175.754 174.700 0.084 0.000 1.052 149 T CA 0.518 62.697 62.100 0.131 0.000 1.125 149 T CB 0.343 69.243 68.868 0.053 0.000 0.908 149 T HN 0.436 nan 8.240 nan 0.000 0.473 150 E N 0.089 120.359 120.200 0.118 0.000 2.538 150 E HA 0.344 4.500 4.350 -0.324 0.000 0.207 150 E C 0.809 177.512 176.600 0.171 0.000 1.002 150 E CA -0.140 56.325 56.400 0.110 0.000 0.952 150 E CB 0.875 30.632 29.700 0.095 0.000 1.031 150 E HN 0.382 nan 8.360 nan 0.000 0.476 151 G N 2.447 111.380 108.800 0.221 0.000 2.246 151 G HA2 -0.311 3.455 3.960 -0.324 0.000 0.273 151 G HA3 -0.311 3.455 3.960 -0.324 0.000 0.273 151 G C 0.786 175.831 174.900 0.242 0.000 1.055 151 G CA 0.853 46.103 45.100 0.250 0.000 0.851 151 G HN 0.371 nan 8.290 nan 0.000 0.500 152 T N -2.661 112.048 114.554 0.257 0.000 3.105 152 T HA 0.456 4.612 4.350 -0.324 0.000 0.253 152 T C 0.793 175.605 174.700 0.186 0.000 1.047 152 T CA 0.032 62.254 62.100 0.203 0.000 0.944 152 T CB 0.196 69.182 68.868 0.195 0.000 1.016 152 T HN 0.835 nan 8.240 nan 0.000 0.544 153 F N 3.409 123.409 119.950 0.083 0.000 2.529 153 F HA 0.459 4.794 4.527 -0.320 0.000 0.365 153 F C 0.232 176.005 175.800 -0.047 0.000 1.102 153 F CA -0.626 57.326 58.000 -0.080 0.000 1.271 153 F CB 0.494 39.244 39.000 -0.418 0.000 1.120 153 F HN -0.105 nan 8.300 nan 0.000 0.579 154 R N 8.370 128.486 120.500 -0.640 0.000 2.473 154 R HA 0.029 4.175 4.340 -0.324 0.000 0.303 154 R C 0.665 176.532 176.300 -0.720 0.000 1.002 154 R CA -0.512 55.244 56.100 -0.574 0.000 0.884 154 R CB 0.722 30.715 30.300 -0.511 0.000 1.173 154 R HN 0.987 nan 8.270 nan 0.000 0.464 155 W N 2.605 123.663 121.300 -0.402 0.000 2.374 155 W HA -0.087 4.377 4.660 -0.327 0.000 0.288 155 W C 0.761 177.188 176.519 -0.153 0.000 1.218 155 W CA 0.476 57.691 57.345 -0.215 0.000 1.245 155 W CB -0.283 29.156 29.460 -0.035 0.000 1.126 155 W HN 0.476 nan 8.180 nan 0.000 0.545 156 E N 1.466 120.932 120.200 -1.223 0.000 2.171 156 E HA -0.247 3.908 4.350 -0.324 0.000 0.197 156 E C 2.189 178.505 176.600 -0.474 0.000 0.997 156 E CA 1.633 57.388 56.400 -1.074 0.000 0.810 156 E CB -0.293 28.695 29.700 -1.188 0.000 0.738 156 E HN 0.404 nan 8.360 nan 0.000 0.467 157 R N -0.053 120.187 120.500 -0.433 0.000 2.075 157 R HA -0.006 4.140 4.340 -0.324 0.000 0.226 157 R C 2.446 178.662 176.300 -0.140 0.000 1.114 157 R CA 0.727 56.640 56.100 -0.312 0.000 0.972 157 R CB -0.081 29.913 30.300 -0.509 0.000 0.869 157 R HN 0.095 nan 8.270 nan 0.000 0.437 158 I N 1.129 121.658 120.570 -0.068 0.000 2.286 158 I HA -0.238 3.738 4.170 -0.324 0.000 0.248 158 I C 2.224 178.372 176.117 0.052 0.000 1.115 158 I CA 1.489 62.815 61.300 0.043 0.000 1.392 158 I CB -0.894 37.168 38.000 0.103 0.000 1.065 158 I HN 0.380 nan 8.210 nan 0.000 0.418 159 E N 1.761 121.996 120.200 0.059 0.000 2.031 159 E HA -0.228 3.928 4.350 -0.324 0.000 0.193 159 E C 1.851 178.464 176.600 0.022 0.000 0.994 159 E CA 1.968 58.422 56.400 0.090 0.000 0.800 159 E CB -0.123 29.670 29.700 0.155 0.000 0.752 159 E HN 0.528 nan 8.360 nan 0.000 0.447 160 N N -0.364 118.314 118.700 -0.038 0.000 2.084 160 N HA -0.177 4.369 4.740 -0.324 0.000 0.190 160 N C 2.012 177.509 175.510 -0.021 0.000 1.030 160 N CA 1.641 54.666 53.050 -0.042 0.000 0.849 160 N CB -0.199 38.239 38.487 -0.083 0.000 1.012 160 N HN 0.228 nan 8.380 nan 0.000 0.423 161 M N 0.921 120.510 119.600 -0.019 0.000 2.086 161 M HA -0.103 4.183 4.480 -0.324 0.000 0.261 161 M C 2.506 178.814 176.300 0.012 0.000 1.067 161 M CA 1.422 56.720 55.300 -0.003 0.000 1.116 161 M CB -0.393 32.210 32.600 0.005 0.000 1.348 161 M HN 0.221 nan 8.290 nan 0.000 0.407 162 A N 0.323 123.158 122.820 0.025 0.000 1.969 162 A HA -0.144 3.981 4.320 -0.324 0.000 0.218 162 A C 2.113 179.711 177.584 0.023 0.000 1.169 162 A CA 1.580 53.635 52.037 0.030 0.000 0.635 162 A CB -0.474 18.552 19.000 0.043 0.000 0.810 162 A HN 0.417 nan 8.150 nan 0.000 0.445 163 K N -0.282 120.130 120.400 0.020 0.000 2.002 163 K HA -0.044 4.082 4.320 -0.324 0.000 0.209 163 K C 2.326 178.931 176.600 0.009 0.000 1.048 163 K CA 1.127 57.423 56.287 0.015 0.000 0.930 163 K CB -0.367 32.141 32.500 0.013 0.000 0.714 163 K HN 0.407 nan 8.250 nan 0.000 0.438 164 A N 1.083 123.905 122.820 0.004 0.000 1.958 164 A HA -0.176 3.949 4.320 -0.324 0.000 0.221 164 A C 1.895 179.482 177.584 0.005 0.000 1.178 164 A CA 1.544 53.582 52.037 0.002 0.000 0.642 164 A CB -0.617 18.381 19.000 -0.002 0.000 0.816 164 A HN 0.229 nan 8.150 nan 0.000 0.453 165 L N -1.292 119.936 121.223 0.008 0.000 2.591 165 L HA 0.246 4.391 4.340 -0.324 0.000 0.228 165 L C 1.711 178.587 176.870 0.010 0.000 1.133 165 L CA 0.485 55.331 54.840 0.010 0.000 0.880 165 L CB -0.141 41.925 42.059 0.012 0.000 1.033 165 L HN 0.554 nan 8.230 nan 0.000 0.450 166 G N 0.189 108.995 108.800 0.011 0.000 2.175 166 G HA2 -0.298 3.467 3.960 -0.324 0.000 0.265 166 G HA3 -0.298 3.467 3.960 -0.324 0.000 0.265 166 G C 0.470 175.378 174.900 0.013 0.000 0.979 166 G CA 0.329 45.435 45.100 0.011 0.000 0.663 166 G HN 0.277 nan 8.290 nan 0.000 0.533 167 L N -0.158 121.074 121.223 0.015 0.000 2.468 167 L HA 0.351 4.497 4.340 -0.324 0.000 0.253 167 L C 0.730 177.611 176.870 0.018 0.000 1.237 167 L CA -0.356 54.494 54.840 0.017 0.000 0.823 167 L CB 0.198 42.270 42.059 0.021 0.000 1.124 167 L HN 0.055 nan 8.230 nan 0.000 0.504 168 D N 0.633 121.044 120.400 0.017 0.000 2.396 168 D HA 0.149 4.595 4.640 -0.324 0.000 0.225 168 D C 1.136 177.449 176.300 0.021 0.000 1.121 168 D CA -0.403 53.607 54.000 0.016 0.000 0.853 168 D CB 1.002 41.808 40.800 0.010 0.000 1.043 168 D HN 0.282 nan 8.370 nan 0.000 0.500 169 I N 2.944 123.530 120.570 0.028 0.000 2.068 169 I HA -0.316 3.660 4.170 -0.324 0.000 0.238 169 I C 1.615 177.749 176.117 0.028 0.000 1.046 169 I CA 1.333 62.657 61.300 0.040 0.000 1.306 169 I CB -0.852 37.179 38.000 0.052 0.000 1.023 169 I HN 0.400 nan 8.210 nan 0.000 0.399 170 D N 0.553 120.958 120.400 0.009 0.000 2.158 170 D HA -0.205 4.241 4.640 -0.324 0.000 0.197 170 D C 1.988 178.282 176.300 -0.011 0.000 0.995 170 D CA 1.438 55.432 54.000 -0.011 0.000 0.846 170 D CB -0.470 40.318 40.800 -0.021 0.000 0.941 170 D HN 0.373 nan 8.370 nan 0.000 0.456 171 N N -0.101 118.597 118.700 -0.003 0.000 2.106 171 N HA -0.118 4.428 4.740 -0.324 0.000 0.188 171 N C 1.741 177.252 175.510 0.002 0.000 1.029 171 N CA 0.751 53.798 53.050 -0.005 0.000 0.848 171 N CB -0.232 38.256 38.487 0.001 0.000 1.007 171 N HN -0.054 nan 8.380 nan 0.000 0.423 172 V N 0.788 120.713 119.914 0.019 0.000 2.233 172 V HA -0.261 3.664 4.120 -0.324 0.000 0.247 172 V C 2.384 178.504 176.094 0.044 0.000 1.050 172 V CA 1.976 64.298 62.300 0.036 0.000 1.010 172 V CB -0.472 31.379 31.823 0.048 0.000 0.637 172 V HN 0.429 nan 8.190 nan 0.000 0.444 173 M N -0.211 119.419 119.600 0.049 0.000 2.202 173 M HA -0.235 4.050 4.480 -0.324 0.000 0.262 173 M C 2.104 178.406 176.300 0.004 0.000 1.063 173 M CA 1.981 57.315 55.300 0.057 0.000 1.097 173 M CB -0.610 32.021 32.600 0.052 0.000 1.382 173 M HN 0.489 nan 8.290 nan 0.000 0.413 174 N N 0.041 118.725 118.700 -0.027 0.000 2.381 174 N HA -0.140 4.406 4.740 -0.324 0.000 0.182 174 N C 0.539 175.976 175.510 -0.121 0.000 1.025 174 N CA 0.815 53.820 53.050 -0.075 0.000 0.888 174 N CB 0.058 38.509 38.487 -0.061 0.000 0.965 174 N HN 0.340 nan 8.380 nan 0.000 0.438 175 N N 0.448 119.108 118.700 -0.067 0.000 2.276 175 N HA 0.192 4.738 4.740 -0.324 0.000 0.212 175 N C -0.815 174.682 175.510 -0.022 0.000 1.127 175 N CA 0.188 53.203 53.050 -0.059 0.000 0.834 175 N CB 0.610 39.099 38.487 0.003 0.000 1.014 175 N HN 0.298 nan 8.380 nan 0.000 0.491 176 I N 1.318 121.868 120.570 -0.034 0.000 2.437 176 I HA 0.200 4.175 4.170 -0.324 0.000 0.279 176 I C -0.655 175.485 176.117 0.039 0.000 1.028 176 I CA -0.791 60.554 61.300 0.075 0.000 1.142 176 I CB 0.459 38.551 38.000 0.154 0.000 1.266 176 I HN -0.122 nan 8.210 nan 0.000 0.461 177 Y N 5.430 125.768 120.300 0.064 0.000 2.497 177 Y HA 0.182 4.580 4.550 -0.254 0.000 0.334 177 Y C -0.143 175.803 175.900 0.077 0.000 1.199 177 Y CA 0.440 58.568 58.100 0.047 0.000 1.425 177 Y CB 0.361 38.830 38.460 0.016 0.000 1.291 177 Y HN 0.443 nan 8.280 nan 0.000 0.562 178 Y N 3.910 124.218 120.300 0.014 0.000 2.524 178 Y HA 0.728 5.082 4.550 -0.327 0.000 0.347 178 Y C -1.531 174.316 175.900 -0.088 0.000 1.005 178 Y CA -1.956 56.054 58.100 -0.150 0.000 1.025 178 Y CB 1.508 39.681 38.460 -0.478 0.000 1.275 178 Y HN 0.618 nan 8.280 nan 0.000 0.460 179 I N 5.011 125.012 120.570 -0.949 0.000 2.785 179 I HA 0.379 4.355 4.170 -0.324 0.000 0.293 179 I C -1.831 173.855 176.117 -0.718 0.000 1.446 179 I CA -0.839 59.998 61.300 -0.772 0.000 1.028 179 I CB 1.347 39.166 38.000 -0.300 0.000 1.349 179 I HN 0.632 nan 8.210 nan 0.000 0.438 180 R N 5.049 125.256 120.500 -0.488 0.000 2.221 180 R HA 0.647 4.792 4.340 -0.324 0.000 0.327 180 R C -0.793 175.479 176.300 -0.046 0.000 1.033 180 R CA -0.380 55.620 56.100 -0.167 0.000 0.887 180 R CB 1.260 31.550 30.300 -0.017 0.000 1.057 180 R HN 0.637 nan 8.270 nan 0.000 0.455 181 A N 6.159 128.961 122.820 -0.030 0.000 2.269 181 A HA 0.269 4.395 4.320 -0.324 0.000 0.302 181 A C 1.572 179.244 177.584 0.146 0.000 1.266 181 A CA -0.567 51.416 52.037 -0.091 0.000 0.894 181 A CB -0.012 18.923 19.000 -0.108 0.000 1.147 181 A HN 0.870 nan 8.150 nan 0.000 0.537 182 I N 0.104 120.796 120.570 0.203 0.000 3.030 182 I HA 0.138 4.114 4.170 -0.324 0.000 0.270 182 I C 0.381 176.213 176.117 -0.475 0.000 1.211 182 I CA 0.659 61.971 61.300 0.020 0.000 1.479 182 I CB -0.603 37.424 38.000 0.045 0.000 1.105 182 I HN 0.707 nan 8.210 nan 0.000 0.447 183 N N -0.977 117.394 118.700 -0.548 0.000 3.277 183 N HA 0.164 4.709 4.740 -0.324 0.000 0.278 183 N C 0.189 175.416 175.510 -0.471 0.000 1.544 183 N CA -0.232 52.339 53.050 -0.799 0.000 0.869 183 N CB 0.616 38.878 38.487 -0.375 0.000 1.584 183 N HN -0.227 nan 8.380 nan 0.000 0.564 184 T N -0.615 113.728 114.554 -0.351 0.000 2.720 184 T HA -0.105 4.051 4.350 -0.324 0.000 0.268 184 T C 0.415 174.955 174.700 -0.268 0.000 1.037 184 T CA 1.843 63.715 62.100 -0.379 0.000 1.144 184 T CB -0.567 68.124 68.868 -0.295 0.000 0.864 184 T HN 0.511 nan 8.240 nan 0.000 0.444 185 D N -0.106 120.212 120.400 -0.137 0.000 2.144 185 D HA -0.077 4.369 4.640 -0.324 0.000 0.200 185 D C 1.773 178.066 176.300 -0.012 0.000 0.978 185 D CA 0.919 54.883 54.000 -0.061 0.000 0.833 185 D CB -0.442 40.338 40.800 -0.034 0.000 0.961 185 D HN 0.571 nan 8.370 nan 0.000 0.470 186 H N 0.259 119.245 119.070 -0.141 0.000 2.395 186 H HA -0.039 4.325 4.556 -0.321 0.000 0.299 186 H C 2.056 177.326 175.328 -0.097 0.000 1.070 186 H CA 0.986 56.968 56.048 -0.109 0.000 1.356 186 H CB 0.415 30.104 29.762 -0.121 0.000 1.401 186 H HN 0.110 nan 8.280 nan 0.000 0.524 187 Q N 0.571 120.269 119.800 -0.170 0.000 2.084 187 Q HA -0.120 4.026 4.340 -0.324 0.000 0.202 187 Q C 2.357 178.276 176.000 -0.135 0.000 0.978 187 Q CA 1.564 57.241 55.803 -0.211 0.000 0.844 187 Q CB 0.129 28.705 28.738 -0.269 0.000 0.898 187 Q HN 0.551 nan 8.270 nan 0.000 0.426 188 I N 0.359 120.826 120.570 -0.170 0.000 2.252 188 I HA -0.236 3.739 4.170 -0.324 0.000 0.245 188 I C 2.419 178.560 176.117 0.040 0.000 1.102 188 I CA 0.829 62.117 61.300 -0.020 0.000 1.385 188 I CB -0.384 37.609 38.000 -0.012 0.000 1.064 188 I HN 0.257 nan 8.210 nan 0.000 0.414 189 A N 1.306 124.134 122.820 0.013 0.000 1.883 189 A HA -0.212 3.913 4.320 -0.324 0.000 0.217 189 A C 2.285 179.872 177.584 0.005 0.000 1.186 189 A CA 1.676 53.732 52.037 0.032 0.000 0.624 189 A CB -0.926 18.121 19.000 0.079 0.000 0.822 189 A HN 0.390 nan 8.150 nan 0.000 0.444 190 I N -0.307 120.229 120.570 -0.056 0.000 2.163 190 I HA -0.241 3.735 4.170 -0.324 0.000 0.243 190 I C 2.252 178.341 176.117 -0.046 0.000 1.085 190 I CA 1.376 62.619 61.300 -0.094 0.000 1.347 190 I CB -0.449 37.430 38.000 -0.203 0.000 1.044 190 I HN 0.157 nan 8.210 nan 0.000 0.408 191 V N 0.482 120.404 119.914 0.014 0.000 2.626 191 V HA -0.263 3.663 4.120 -0.324 0.000 0.252 191 V C 2.215 178.307 176.094 -0.003 0.000 1.067 191 V CA 1.833 64.146 62.300 0.022 0.000 1.081 191 V CB -0.662 31.230 31.823 0.116 0.000 0.686 191 V HN 0.455 nan 8.190 nan 0.000 0.468 192 D N 0.651 121.060 120.400 0.016 0.000 2.097 192 D HA -0.174 4.272 4.640 -0.324 0.000 0.197 192 D C 1.720 178.003 176.300 -0.027 0.000 0.984 192 D CA 1.422 55.426 54.000 0.006 0.000 0.826 192 D CB -0.124 40.689 40.800 0.021 0.000 0.973 192 D HN 0.417 nan 8.370 nan 0.000 0.460 193 D N 0.044 120.423 120.400 -0.036 0.000 2.263 193 D HA -0.090 4.356 4.640 -0.324 0.000 0.208 193 D C 2.181 178.417 176.300 -0.107 0.000 0.971 193 D CA 0.151 54.116 54.000 -0.058 0.000 0.867 193 D CB -0.269 40.503 40.800 -0.046 0.000 0.929 193 D HN 0.316 nan 8.370 nan 0.000 0.492 194 L N 0.321 121.468 121.223 -0.128 0.000 2.127 194 L HA -0.229 3.916 4.340 -0.324 0.000 0.211 194 L C 2.428 179.135 176.870 -0.271 0.000 1.089 194 L CA 1.176 55.899 54.840 -0.195 0.000 0.757 194 L CB -0.407 41.543 42.059 -0.182 0.000 0.899 194 L HN 0.090 nan 8.230 nan 0.000 0.434 195 Q N -0.166 119.486 119.800 -0.247 0.000 2.061 195 Q HA -0.300 3.846 4.340 -0.324 0.000 0.204 195 Q C 2.154 177.984 176.000 -0.284 0.000 0.984 195 Q CA 2.176 57.765 55.803 -0.356 0.000 0.846 195 Q CB -0.132 28.526 28.738 -0.134 0.000 0.902 195 Q HN 0.519 nan 8.270 nan 0.000 0.421 196 E N 0.415 120.520 120.200 -0.158 0.000 2.058 196 E HA -0.241 3.915 4.350 -0.324 0.000 0.194 196 E C 2.012 178.524 176.600 -0.148 0.000 0.997 196 E CA 1.073 57.406 56.400 -0.112 0.000 0.801 196 E CB -0.121 29.537 29.700 -0.069 0.000 0.746 196 E HN 0.233 nan 8.360 nan 0.000 0.450 197 L N 1.166 122.274 121.223 -0.192 0.000 2.012 197 L HA -0.143 4.002 4.340 -0.324 0.000 0.210 197 L C 2.553 179.257 176.870 -0.277 0.000 1.073 197 L CA 2.183 56.876 54.840 -0.245 0.000 0.748 197 L CB -0.804 41.062 42.059 -0.320 0.000 0.891 197 L HN 0.305 nan 8.230 nan 0.000 0.431 198 V N -3.150 116.568 119.914 -0.328 0.000 3.141 198 V HA -0.070 3.855 4.120 -0.324 0.000 0.265 198 V C 2.299 178.251 176.094 -0.236 0.000 1.126 198 V CA 1.633 63.744 62.300 -0.315 0.000 1.141 198 V CB -0.613 30.948 31.823 -0.438 0.000 0.743 198 V HN 0.534 nan 8.190 nan 0.000 0.492 199 S N 0.291 115.859 115.700 -0.220 0.000 2.388 199 S HA -0.026 4.250 4.470 -0.324 0.000 0.223 199 S C 1.964 176.550 174.600 -0.024 0.000 1.034 199 S CA 1.311 59.476 58.200 -0.058 0.000 0.963 199 S CB -0.220 62.968 63.200 -0.019 0.000 0.827 199 S HN 0.713 nan 8.310 nan 0.000 0.481 200 K N 0.136 120.505 120.400 -0.051 0.000 2.439 200 K HA 0.057 4.182 4.320 -0.324 0.000 0.197 200 K C -0.307 176.287 176.600 -0.009 0.000 1.041 200 K CA 0.690 56.964 56.287 -0.022 0.000 0.970 200 K CB 0.095 32.580 32.500 -0.025 0.000 0.773 200 K HN 0.193 nan 8.250 nan 0.000 0.479 201 D N -0.246 120.136 120.400 -0.031 0.000 2.364 201 D HA 0.099 4.544 4.640 -0.324 0.000 0.251 201 D C -2.060 174.240 176.300 -0.000 0.000 1.282 201 D CA -1.944 52.059 54.000 0.005 0.000 0.927 201 D CB 1.302 42.122 40.800 0.034 0.000 1.267 201 D HN -0.177 nan 8.370 nan 0.000 0.531 202 P HA -0.128 nan 4.420 nan 0.000 0.228 202 P C 1.087 178.410 177.300 0.039 0.000 1.151 202 P CA 0.575 63.696 63.100 0.035 0.000 0.770 202 P CB 0.244 31.969 31.700 0.042 0.000 0.786 203 S N -0.814 114.915 115.700 0.048 0.000 2.522 203 S HA -0.000 4.275 4.470 -0.324 0.000 0.227 203 S C 1.020 175.658 174.600 0.064 0.000 0.986 203 S CA -0.202 58.033 58.200 0.058 0.000 0.929 203 S CB -1.096 62.144 63.200 0.067 0.000 0.769 203 S HN 0.050 nan 8.310 nan 0.000 0.529 204 I N 2.461 123.063 120.570 0.053 0.000 2.505 204 I HA 0.128 4.103 4.170 -0.324 0.000 0.287 204 I C 0.990 177.121 176.117 0.023 0.000 1.104 204 I CA 0.037 61.361 61.300 0.040 0.000 1.387 204 I CB 0.660 38.630 38.000 -0.049 0.000 1.404 204 I HN 0.183 nan 8.210 nan 0.000 0.528 205 K N 5.929 126.350 120.400 0.034 0.000 2.438 205 K HA 0.324 4.450 4.320 -0.324 0.000 0.206 205 K C -0.697 175.915 176.600 0.020 0.000 1.081 205 K CA -0.216 56.087 56.287 0.028 0.000 1.053 205 K CB 1.015 33.534 32.500 0.032 0.000 0.908 205 K HN 0.363 nan 8.250 nan 0.000 0.556 206 L N 1.107 122.341 121.223 0.018 0.000 2.464 206 L HA 0.520 4.666 4.340 -0.324 0.000 0.266 206 L C -1.670 175.195 176.870 -0.008 0.000 0.965 206 L CA -0.697 54.148 54.840 0.008 0.000 0.833 206 L CB 1.613 43.682 42.059 0.018 0.000 1.296 206 L HN -0.049 nan 8.230 nan 0.000 0.405 207 I N 5.601 126.151 120.570 -0.032 0.000 2.447 207 I HA 0.586 4.561 4.170 -0.324 0.000 0.287 207 I C -0.606 175.460 176.117 -0.085 0.000 1.023 207 I CA -0.871 60.396 61.300 -0.055 0.000 1.083 207 I CB 2.105 40.065 38.000 -0.066 0.000 1.245 207 I HN 0.444 nan 8.210 nan 0.000 0.434 208 V N 4.864 124.687 119.914 -0.151 0.000 2.495 208 V HA 0.722 4.647 4.120 -0.324 0.000 0.298 208 V C -0.668 175.287 176.094 -0.232 0.000 1.031 208 V CA -0.528 61.618 62.300 -0.256 0.000 0.871 208 V CB 1.771 33.266 31.823 -0.547 0.000 0.988 208 V HN 0.410 nan 8.190 nan 0.000 0.432 209 V N 4.431 124.270 119.914 -0.125 0.000 2.340 209 V HA 0.376 4.301 4.120 -0.324 0.000 0.277 209 V C -0.291 175.812 176.094 0.016 0.000 1.017 209 V CA -0.233 62.053 62.300 -0.025 0.000 0.820 209 V CB 0.873 32.715 31.823 0.032 0.000 1.028 209 V HN 1.073 nan 8.190 nan 0.000 0.436 210 D N 2.643 123.065 120.400 0.036 0.000 2.345 210 D HA 0.269 4.715 4.640 -0.324 0.000 0.247 210 D C 0.820 177.203 176.300 0.139 0.000 1.108 210 D CA 0.668 54.734 54.000 0.111 0.000 0.894 210 D CB 1.039 41.979 40.800 0.233 0.000 1.203 210 D HN 0.589 nan 8.370 nan 0.000 0.430 211 S N 1.308 117.088 115.700 0.133 0.000 3.559 211 S HA -0.193 4.082 4.470 -0.324 0.000 0.369 211 S C 1.318 175.992 174.600 0.124 0.000 0.987 211 S CA 0.466 58.739 58.200 0.122 0.000 1.187 211 S CB -1.486 61.774 63.200 0.100 0.000 0.914 211 S HN 0.525 nan 8.310 nan 0.000 0.480 212 V N 1.446 121.453 119.914 0.156 0.000 2.453 212 V HA -0.254 3.672 4.120 -0.324 0.000 0.252 212 V C 2.292 178.574 176.094 0.312 0.000 1.068 212 V CA 2.775 65.210 62.300 0.225 0.000 1.070 212 V CB -0.591 31.360 31.823 0.213 0.000 0.664 212 V HN 0.996 nan 8.190 nan 0.000 0.461 213 T N -3.917 110.783 114.554 0.243 0.000 3.081 213 T HA -0.019 4.137 4.350 -0.324 0.000 0.255 213 T C 1.955 176.805 174.700 0.250 0.000 1.113 213 T CA 1.083 63.359 62.100 0.293 0.000 1.082 213 T CB -0.032 68.922 68.868 0.143 0.000 0.939 213 T HN 0.414 nan 8.240 nan 0.000 0.506 214 S N 1.365 117.136 115.700 0.119 0.000 2.389 214 S HA -0.291 3.985 4.470 -0.324 0.000 0.229 214 S C 2.000 176.605 174.600 0.009 0.000 1.048 214 S CA 1.691 59.894 58.200 0.004 0.000 1.117 214 S CB -0.644 62.463 63.200 -0.154 0.000 1.020 214 S HN 0.691 nan 8.310 nan 0.000 0.430 215 H N -0.769 118.334 119.070 0.055 0.000 2.491 215 H HA 0.017 4.378 4.556 -0.326 0.000 0.290 215 H C 1.947 177.296 175.328 0.035 0.000 1.050 215 H CA 1.117 57.154 56.048 -0.018 0.000 1.309 215 H CB -0.541 29.129 29.762 -0.153 0.000 1.392 215 H HN 0.518 nan 8.280 nan 0.000 0.554 216 F N 0.759 120.820 119.950 0.184 0.000 2.206 216 F HA -0.040 4.290 4.527 -0.328 0.000 0.298 216 F C 2.661 178.560 175.800 0.166 0.000 1.090 216 F CA 0.641 58.709 58.000 0.115 0.000 1.323 216 F CB 0.060 39.018 39.000 -0.070 0.000 1.028 216 F HN -0.033 nan 8.300 nan 0.000 0.492 217 R N 0.070 120.758 120.500 0.312 0.000 2.092 217 R HA -0.070 4.076 4.340 -0.324 0.000 0.231 217 R C 2.351 178.777 176.300 0.209 0.000 1.119 217 R CA 1.132 57.360 56.100 0.213 0.000 0.970 217 R CB -0.588 29.799 30.300 0.145 0.000 0.864 217 R HN 0.245 nan 8.270 nan 0.000 0.440 218 A N 0.940 123.882 122.820 0.204 0.000 2.016 218 A HA -0.108 4.018 4.320 -0.324 0.000 0.217 218 A C 1.594 179.276 177.584 0.163 0.000 1.162 218 A CA 1.040 53.175 52.037 0.165 0.000 0.662 218 A CB -0.035 19.063 19.000 0.163 0.000 0.812 218 A HN 0.279 nan 8.150 nan 0.000 0.450 219 E N -2.006 118.341 120.200 0.244 0.000 2.400 219 E HA 0.034 4.189 4.350 -0.324 0.000 0.195 219 E C -0.846 175.766 176.600 0.021 0.000 1.012 219 E CA 0.249 56.721 56.400 0.121 0.000 0.875 219 E CB 0.228 29.991 29.700 0.105 0.000 0.859 219 E HN 0.717 nan 8.360 nan 0.000 0.498 220 Y N 0.670 121.029 120.300 0.098 0.000 2.535 220 Y HA 0.269 4.624 4.550 -0.324 0.000 0.351 220 Y C -2.453 173.490 175.900 0.072 0.000 1.050 220 Y CA -3.465 54.685 58.100 0.084 0.000 1.168 220 Y CB 0.317 38.839 38.460 0.103 0.000 1.116 220 Y HN -0.053 nan 8.280 nan 0.000 0.654 221 P HA 0.400 nan 4.420 nan 0.000 0.276 221 P C 0.492 177.849 177.300 0.095 0.000 1.244 221 P CA 0.351 63.524 63.100 0.123 0.000 0.801 221 P CB 1.773 33.526 31.700 0.090 0.000 1.006 222 G N 1.434 110.278 108.800 0.074 0.000 2.785 222 G HA2 -0.234 3.532 3.960 -0.324 0.000 0.685 222 G HA3 -0.234 3.532 3.960 -0.324 0.000 0.685 222 G C 0.690 175.621 174.900 0.052 0.000 1.480 222 G CA -0.456 44.678 45.100 0.055 0.000 0.915 222 G HN 0.608 nan 8.290 nan 0.000 0.576 223 R N 0.676 121.198 120.500 0.037 0.000 2.285 223 R HA -0.082 4.064 4.340 -0.324 0.000 0.213 223 R C 2.551 178.870 176.300 0.031 0.000 1.068 223 R CA 1.876 57.993 56.100 0.028 0.000 1.004 223 R CB -0.192 30.120 30.300 0.020 0.000 0.873 223 R HN 0.864 nan 8.270 nan 0.000 0.467 224 E N -0.741 119.481 120.200 0.037 0.000 2.072 224 E HA -0.127 4.029 4.350 -0.324 0.000 0.190 224 E C 1.012 177.642 176.600 0.050 0.000 0.982 224 E CA 0.899 57.321 56.400 0.037 0.000 0.803 224 E CB -0.159 29.563 29.700 0.036 0.000 0.755 224 E HN 0.079 nan 8.360 nan 0.000 0.453 225 N N 0.381 119.124 118.700 0.071 0.000 2.270 225 N HA 0.038 4.584 4.740 -0.324 0.000 0.198 225 N C 1.343 176.907 175.510 0.089 0.000 1.117 225 N CA -0.049 53.065 53.050 0.107 0.000 0.845 225 N CB 0.433 39.022 38.487 0.169 0.000 0.980 225 N HN 0.174 nan 8.380 nan 0.000 0.486 226 L N 1.620 122.872 121.223 0.050 0.000 1.971 226 L HA -0.181 3.964 4.340 -0.324 0.000 0.215 226 L C 2.113 178.978 176.870 -0.008 0.000 1.072 226 L CA 1.953 56.803 54.840 0.017 0.000 0.758 226 L CB -1.002 41.061 42.059 0.007 0.000 0.889 226 L HN 0.137 nan 8.230 nan 0.000 0.433 227 A N -1.124 121.696 122.820 -0.000 0.000 1.883 227 A HA -0.186 3.940 4.320 -0.324 0.000 0.217 227 A C 2.227 179.799 177.584 -0.020 0.000 1.186 227 A CA 2.435 54.463 52.037 -0.014 0.000 0.624 227 A CB -1.253 17.746 19.000 -0.002 0.000 0.822 227 A HN 0.398 nan 8.150 nan 0.000 0.444 228 V N 0.506 120.432 119.914 0.020 0.000 2.343 228 V HA -0.270 3.656 4.120 -0.324 0.000 0.247 228 V C 2.624 178.668 176.094 -0.084 0.000 1.051 228 V CA 2.239 64.563 62.300 0.041 0.000 1.036 228 V CB -1.049 30.878 31.823 0.174 0.000 0.654 228 V HN 0.755 nan 8.190 nan 0.000 0.451 229 R N 0.381 120.802 120.500 -0.133 0.000 2.083 229 R HA -0.208 3.938 4.340 -0.324 0.000 0.237 229 R C 2.332 178.421 176.300 -0.351 0.000 1.137 229 R CA 1.925 57.811 56.100 -0.357 0.000 0.951 229 R CB -0.376 29.826 30.300 -0.163 0.000 0.851 229 R HN 0.545 nan 8.270 nan 0.000 0.434 230 Q N 0.206 119.879 119.800 -0.212 0.000 2.135 230 Q HA -0.233 3.912 4.340 -0.324 0.000 0.204 230 Q C 2.137 178.014 176.000 -0.205 0.000 0.981 230 Q CA 1.391 57.076 55.803 -0.198 0.000 0.856 230 Q CB -0.259 28.406 28.738 -0.121 0.000 0.902 230 Q HN 0.511 nan 8.270 nan 0.000 0.425 231 Q N 0.932 120.635 119.800 -0.161 0.000 1.993 231 Q HA -0.151 3.995 4.340 -0.324 0.000 0.202 231 Q C 2.016 177.934 176.000 -0.136 0.000 0.984 231 Q CA 1.221 56.954 55.803 -0.115 0.000 0.837 231 Q CB 0.108 28.812 28.738 -0.057 0.000 0.902 231 Q HN 0.166 nan 8.270 nan 0.000 0.423 232 K N 0.689 120.980 120.400 -0.181 0.000 2.026 232 K HA -0.155 3.971 4.320 -0.324 0.000 0.208 232 K C 2.231 178.662 176.600 -0.282 0.000 1.048 232 K CA 0.702 56.914 56.287 -0.126 0.000 0.929 232 K CB -0.846 31.640 32.500 -0.024 0.000 0.713 232 K HN 0.198 nan 8.250 nan 0.000 0.439 233 L N 2.361 123.123 121.223 -0.769 0.000 2.043 233 L HA -0.271 3.875 4.340 -0.324 0.000 0.212 233 L C 1.951 178.640 176.870 -0.302 0.000 1.075 233 L CA 2.357 56.637 54.840 -0.933 0.000 0.752 233 L CB -0.925 40.578 42.059 -0.927 0.000 0.891 233 L HN 0.380 nan 8.230 nan 0.000 0.432 234 N N -0.623 117.947 118.700 -0.218 0.000 2.120 234 N HA -0.290 4.255 4.740 -0.324 0.000 0.188 234 N C 1.992 177.492 175.510 -0.016 0.000 1.024 234 N CA 1.848 54.836 53.050 -0.105 0.000 0.852 234 N CB -0.431 37.990 38.487 -0.109 0.000 1.003 234 N HN 0.482 nan 8.380 nan 0.000 0.424 235 K N -0.240 120.161 120.400 0.002 0.000 2.002 235 K HA -0.273 3.852 4.320 -0.324 0.000 0.209 235 K C 2.229 178.934 176.600 0.175 0.000 1.048 235 K CA 1.453 57.795 56.287 0.093 0.000 0.930 235 K CB -0.559 31.994 32.500 0.089 0.000 0.714 235 K HN 0.448 nan 8.250 nan 0.000 0.438 236 H N 0.607 119.717 119.070 0.068 0.000 2.290 236 H HA -0.127 4.236 4.556 -0.322 0.000 0.298 236 H C 2.162 177.539 175.328 0.081 0.000 1.087 236 H CA 1.873 57.992 56.048 0.120 0.000 1.291 236 H CB -0.024 29.894 29.762 0.261 0.000 1.369 236 H HN 0.202 nan 8.280 nan 0.000 0.492 237 L N 0.004 121.225 121.223 -0.004 0.000 2.265 237 L HA -0.189 3.956 4.340 -0.324 0.000 0.215 237 L C 2.642 179.505 176.870 -0.012 0.000 1.117 237 L CA 1.119 55.915 54.840 -0.073 0.000 0.782 237 L CB -0.416 41.622 42.059 -0.035 0.000 0.914 237 L HN 0.378 nan 8.230 nan 0.000 0.441 238 H N -0.264 118.775 119.070 -0.053 0.000 2.363 238 H HA -0.184 4.183 4.556 -0.316 0.000 0.301 238 H C 2.250 177.559 175.328 -0.032 0.000 1.074 238 H CA 1.719 57.746 56.048 -0.035 0.000 1.354 238 H CB 0.142 29.893 29.762 -0.017 0.000 1.397 238 H HN 0.159 nan 8.280 nan 0.000 0.516 239 Q N 0.275 120.011 119.800 -0.106 0.000 2.096 239 Q HA -0.106 4.039 4.340 -0.324 0.000 0.204 239 Q C 2.339 178.244 176.000 -0.157 0.000 0.982 239 Q CA 1.842 57.559 55.803 -0.143 0.000 0.850 239 Q CB -0.445 28.274 28.738 -0.032 0.000 0.901 239 Q HN 0.585 nan 8.270 nan 0.000 0.422 240 L N -0.238 120.885 121.223 -0.167 0.000 2.046 240 L HA -0.212 3.933 4.340 -0.324 0.000 0.208 240 L C 2.627 179.434 176.870 -0.105 0.000 1.077 240 L CA 1.831 56.583 54.840 -0.146 0.000 0.747 240 L CB -0.937 41.019 42.059 -0.173 0.000 0.896 240 L HN 0.500 nan 8.230 nan 0.000 0.432 241 T N -2.801 111.688 114.554 -0.108 0.000 2.708 241 T HA -0.203 3.952 4.350 -0.324 0.000 0.266 241 T C 2.141 176.779 174.700 -0.105 0.000 1.037 241 T CA 0.695 62.745 62.100 -0.082 0.000 1.146 241 T CB -0.247 68.594 68.868 -0.045 0.000 0.865 241 T HN 0.113 nan 8.240 nan 0.000 0.435 242 R N 0.805 121.186 120.500 -0.198 0.000 2.091 242 R HA 0.040 4.186 4.340 -0.324 0.000 0.238 242 R C 2.483 178.759 176.300 -0.039 0.000 1.136 242 R CA 1.190 57.194 56.100 -0.161 0.000 0.959 242 R CB -1.423 28.732 30.300 -0.242 0.000 0.856 242 R HN 0.455 nan 8.270 nan 0.000 0.437 243 L N 0.773 121.987 121.223 -0.015 0.000 1.989 243 L HA -0.111 4.035 4.340 -0.324 0.000 0.211 243 L C 2.248 179.185 176.870 0.111 0.000 1.071 243 L CA 2.282 57.176 54.840 0.090 0.000 0.749 243 L CB -1.016 41.038 42.059 -0.008 0.000 0.890 243 L HN 0.163 nan 8.230 nan 0.000 0.431 244 A N -0.556 122.279 122.820 0.025 0.000 1.883 244 A HA -0.271 3.855 4.320 -0.324 0.000 0.217 244 A C 2.118 179.715 177.584 0.023 0.000 1.186 244 A CA 2.125 54.176 52.037 0.023 0.000 0.624 244 A CB -0.786 18.210 19.000 -0.007 0.000 0.822 244 A HN 0.676 nan 8.150 nan 0.000 0.444 245 E N -0.542 119.655 120.200 -0.006 0.000 2.072 245 E HA -0.077 4.078 4.350 -0.324 0.000 0.191 245 E C 1.881 178.449 176.600 -0.053 0.000 0.985 245 E CA 1.210 57.593 56.400 -0.027 0.000 0.801 245 E CB -0.259 29.417 29.700 -0.039 0.000 0.750 245 E HN 0.397 nan 8.360 nan 0.000 0.452 246 V N 0.142 120.010 119.914 -0.077 0.000 2.591 246 V HA -0.178 3.747 4.120 -0.324 0.000 0.249 246 V C 1.177 177.041 176.094 -0.384 0.000 1.053 246 V CA 1.422 63.582 62.300 -0.232 0.000 1.068 246 V CB -0.356 31.269 31.823 -0.329 0.000 0.689 246 V HN 0.279 nan 8.190 nan 0.000 0.462 247 Y N -0.725 119.552 120.300 -0.038 0.000 2.458 247 Y HA 0.301 4.804 4.550 -0.080 0.000 0.256 247 Y C 0.929 176.812 175.900 -0.028 0.000 1.159 247 Y CA -0.171 57.910 58.100 -0.033 0.000 1.261 247 Y CB 0.158 38.594 38.460 -0.040 0.000 1.119 247 Y HN 0.342 nan 8.280 nan 0.000 0.524 248 D N 1.144 121.584 120.400 0.067 0.000 2.746 248 D HA -0.209 4.236 4.640 -0.324 0.000 0.241 248 D C -0.836 175.496 176.300 0.053 0.000 1.140 248 D CA 0.565 54.589 54.000 0.040 0.000 0.707 248 D CB -1.208 39.606 40.800 0.023 0.000 1.034 248 D HN 0.364 nan 8.370 nan 0.000 0.423 249 I N -0.296 120.308 120.570 0.055 0.000 2.740 249 I HA 0.666 4.642 4.170 -0.324 0.000 0.303 249 I C 0.626 176.754 176.117 0.018 0.000 1.044 249 I CA -1.196 60.125 61.300 0.035 0.000 1.064 249 I CB 1.991 40.007 38.000 0.026 0.000 1.249 249 I HN 0.206 nan 8.210 nan 0.000 0.433 250 A N 4.918 127.746 122.820 0.014 0.000 2.320 250 A HA 0.652 4.778 4.320 -0.324 0.000 0.287 250 A C -0.582 177.005 177.584 0.004 0.000 1.181 250 A CA -0.340 51.705 52.037 0.013 0.000 0.831 250 A CB 0.492 19.504 19.000 0.020 0.000 1.102 250 A HN 0.432 nan 8.150 nan 0.000 0.513 251 V N 4.759 124.675 119.914 0.004 0.000 2.417 251 V HA 0.403 4.328 4.120 -0.324 0.000 0.291 251 V C -0.197 175.907 176.094 0.016 0.000 1.024 251 V CA -0.199 62.096 62.300 -0.008 0.000 0.861 251 V CB 1.307 33.115 31.823 -0.025 0.000 0.985 251 V HN 0.761 nan 8.190 nan 0.000 0.436 252 I N 6.244 126.821 120.570 0.011 0.000 2.433 252 I HA 0.583 4.559 4.170 -0.324 0.000 0.292 252 I C -0.328 175.813 176.117 0.040 0.000 1.001 252 I CA -0.619 60.719 61.300 0.064 0.000 1.119 252 I CB 1.870 39.907 38.000 0.062 0.000 1.289 252 I HN 0.596 nan 8.210 nan 0.000 0.438 253 I N 2.474 123.099 120.570 0.092 0.000 2.740 253 I HA 0.786 4.761 4.170 -0.324 0.000 0.303 253 I C -0.320 175.888 176.117 0.153 0.000 1.044 253 I CA -0.360 60.992 61.300 0.086 0.000 1.064 253 I CB 2.360 40.403 38.000 0.070 0.000 1.249 253 I HN 0.577 nan 8.210 nan 0.000 0.433 254 T N 0.523 115.163 114.554 0.143 0.000 2.916 254 T HA 0.511 4.667 4.350 -0.324 0.000 0.292 254 T C -0.821 173.984 174.700 0.175 0.000 1.055 254 T CA -0.834 61.379 62.100 0.189 0.000 1.009 254 T CB 2.028 70.990 68.868 0.157 0.000 1.118 254 T HN 0.762 nan 8.240 nan 0.000 0.497 255 N N 0.880 119.705 118.700 0.208 0.000 2.336 255 N HA 0.216 4.761 4.740 -0.324 0.000 0.290 255 N C -1.649 173.983 175.510 0.204 0.000 1.058 255 N CA -0.400 52.760 53.050 0.184 0.000 0.865 255 N CB 2.944 41.529 38.487 0.164 0.000 1.581 255 N HN 0.787 nan 8.380 nan 0.000 0.480 256 Q N 2.677 122.576 119.800 0.165 0.000 2.349 256 Q HA 0.517 4.663 4.340 -0.324 0.000 0.254 256 Q C -1.104 174.994 176.000 0.165 0.000 0.980 256 Q CA -0.315 55.589 55.803 0.168 0.000 0.924 256 Q CB 0.709 29.543 28.738 0.160 0.000 1.209 256 Q HN 0.343 nan 8.270 nan 0.000 0.445 283 I N 1.816 122.395 120.570 0.016 0.000 2.433 283 I HA 0.565 4.541 4.170 -0.324 0.000 0.292 283 I C -0.417 175.670 176.117 -0.050 0.000 1.001 283 I CA -0.799 60.504 61.300 0.005 0.000 1.119 283 I CB 2.038 40.048 38.000 0.017 0.000 1.289 283 I HN -0.103 nan 8.210 nan 0.000 0.438 284 R N 6.832 127.309 120.500 -0.039 0.000 2.480 284 R HA 0.695 4.841 4.340 -0.324 0.000 0.306 284 R C -1.187 175.097 176.300 -0.027 0.000 0.958 284 R CA -0.716 55.386 56.100 0.004 0.000 0.861 284 R CB 2.347 32.696 30.300 0.083 0.000 1.171 284 R HN 0.545 nan 8.270 nan 0.000 0.445 285 I N 2.517 122.982 120.570 -0.176 0.000 2.418 285 I HA 0.210 4.186 4.170 -0.324 0.000 0.287 285 I C -0.104 175.746 176.117 -0.444 0.000 1.008 285 I CA -0.681 60.423 61.300 -0.327 0.000 1.104 285 I CB 2.082 39.665 38.000 -0.694 0.000 1.264 285 I HN 0.428 nan 8.210 nan 0.000 0.438 286 Q N 6.788 126.249 119.800 -0.564 0.000 2.259 286 Q HA 0.607 4.753 4.340 -0.324 0.000 0.249 286 Q C -1.626 174.130 176.000 -0.407 0.000 0.914 286 Q CA -0.529 54.639 55.803 -1.058 0.000 0.904 286 Q CB 1.546 29.765 28.738 -0.864 0.000 1.213 286 Q HN 0.610 nan 8.270 nan 0.000 0.428 287 L N 4.243 125.271 121.223 -0.325 0.000 2.356 287 L HA 0.548 4.693 4.340 -0.324 0.000 0.277 287 L C -0.882 175.945 176.870 -0.072 0.000 0.996 287 L CA -0.757 54.051 54.840 -0.052 0.000 0.822 287 L CB 1.763 43.873 42.059 0.086 0.000 1.256 287 L HN 0.647 nan 8.230 nan 0.000 0.413 288 K N 2.128 122.500 120.400 -0.046 0.000 2.422 288 K HA 0.557 4.683 4.320 -0.324 0.000 0.251 288 K C -1.191 175.371 176.600 -0.064 0.000 0.933 288 K CA -1.085 55.175 56.287 -0.046 0.000 0.798 288 K CB 2.381 34.857 32.500 -0.040 0.000 1.238 288 K HN 0.288 nan 8.250 nan 0.000 0.428 289 K N 1.415 121.786 120.400 -0.048 0.000 2.412 289 K HA 0.076 4.201 4.320 -0.324 0.000 0.281 289 K C -0.228 176.330 176.600 -0.069 0.000 1.027 289 K CA 0.000 56.248 56.287 -0.065 0.000 0.989 289 K CB 1.305 33.787 32.500 -0.030 0.000 0.935 289 K HN 0.601 nan 8.250 nan 0.000 0.475 290 S N 1.368 117.010 115.700 -0.098 0.000 2.795 290 S HA 0.276 4.551 4.470 -0.324 0.000 0.308 290 S C -0.607 173.950 174.600 -0.072 0.000 1.098 290 S CA -0.947 57.203 58.200 -0.083 0.000 0.934 290 S CB 0.943 64.080 63.200 -0.106 0.000 1.300 290 S HN 0.660 nan 8.310 nan 0.000 0.566 291 R N 0.390 120.854 120.500 -0.061 0.000 2.421 291 R HA 0.412 4.557 4.340 -0.324 0.000 0.305 291 R C 0.987 177.253 176.300 -0.056 0.000 1.039 291 R CA 1.128 57.199 56.100 -0.049 0.000 1.003 291 R CB -0.826 29.451 30.300 -0.039 0.000 0.959 291 R HN 0.900 nan 8.270 nan 0.000 0.427 292 G N 4.469 113.241 108.800 -0.047 0.000 2.561 292 G HA2 -0.475 3.291 3.960 -0.324 0.000 0.289 292 G HA3 -0.475 3.291 3.960 -0.324 0.000 0.289 292 G C 0.350 175.212 174.900 -0.063 0.000 1.169 292 G CA 0.583 45.655 45.100 -0.047 0.000 0.980 292 G HN 0.942 nan 8.290 nan 0.000 0.550 293 N N 0.289 118.947 118.700 -0.070 0.000 2.322 293 N HA 0.174 4.719 4.740 -0.324 0.000 0.194 293 N C 0.854 176.277 175.510 -0.146 0.000 1.126 293 N CA -0.063 52.933 53.050 -0.090 0.000 0.845 293 N CB 0.200 38.646 38.487 -0.068 0.000 0.976 293 N HN 0.572 nan 8.380 nan 0.000 0.475 294 R N 1.092 121.502 120.500 -0.149 0.000 2.441 294 R HA 0.372 4.517 4.340 -0.324 0.000 0.284 294 R C -0.183 175.940 176.300 -0.294 0.000 1.070 294 R CA -0.276 55.696 56.100 -0.212 0.000 1.047 294 R CB 0.828 31.044 30.300 -0.139 0.000 1.016 294 R HN 0.222 nan 8.270 nan 0.000 0.477 295 R N 2.572 122.768 120.500 -0.506 0.000 2.740 295 R HA 0.467 4.612 4.340 -0.324 0.000 0.273 295 R C -0.769 175.251 176.300 -0.467 0.000 0.998 295 R CA -0.903 54.873 56.100 -0.541 0.000 0.900 295 R CB 1.706 31.530 30.300 -0.794 0.000 1.223 295 R HN 0.466 nan 8.270 nan 0.000 0.466 296 I N 1.071 121.526 120.570 -0.191 0.000 2.441 296 I HA 0.527 4.502 4.170 -0.324 0.000 0.295 296 I C -0.115 176.062 176.117 0.100 0.000 0.994 296 I CA -0.790 60.493 61.300 -0.027 0.000 1.144 296 I CB 2.057 40.041 38.000 -0.027 0.000 1.314 296 I HN 0.596 nan 8.210 nan 0.000 0.445 297 A N 6.234 129.171 122.820 0.196 0.000 2.331 297 A HA 0.833 4.959 4.320 -0.324 0.000 0.320 297 A C -0.578 177.042 177.584 0.060 0.000 1.138 297 A CA -0.607 51.535 52.037 0.175 0.000 0.790 297 A CB 1.179 20.341 19.000 0.270 0.000 1.206 297 A HN 0.787 nan 8.150 nan 0.000 0.470 298 R N 2.236 122.730 120.500 -0.011 0.000 2.574 298 R HA 0.514 4.659 4.340 -0.324 0.000 0.288 298 R C -1.510 174.762 176.300 -0.047 0.000 1.004 298 R CA -0.536 55.550 56.100 -0.023 0.000 0.895 298 R CB 1.883 32.173 30.300 -0.018 0.000 1.191 298 R HN 0.514 nan 8.270 nan 0.000 0.444 299 V N 5.599 125.489 119.914 -0.040 0.000 2.434 299 V HA -0.022 3.904 4.120 -0.324 0.000 0.281 299 V C 0.858 176.947 176.094 -0.008 0.000 1.005 299 V CA 0.397 62.669 62.300 -0.046 0.000 1.089 299 V CB 1.114 32.902 31.823 -0.058 0.000 0.978 299 V HN 0.695 nan 8.190 nan 0.000 0.474 300 V N 3.271 123.201 119.914 0.027 0.000 3.565 300 V HA 0.198 4.124 4.120 -0.324 0.000 0.260 300 V C 0.521 176.642 176.094 0.046 0.000 1.231 300 V CA 0.873 63.217 62.300 0.074 0.000 1.100 300 V CB 0.114 32.057 31.823 0.201 0.000 0.807 300 V HN 1.040 nan 8.190 nan 0.000 0.454 301 D N 0.417 120.833 120.400 0.026 0.000 2.688 301 D HA 0.480 4.925 4.640 -0.324 0.000 0.210 301 D C -1.155 175.152 176.300 0.012 0.000 1.333 301 D CA 0.385 54.394 54.000 0.015 0.000 0.920 301 D CB 1.824 42.630 40.800 0.011 0.000 1.554 301 D HN 0.130 nan 8.370 nan 0.000 0.579 302 A N 5.022 127.854 122.820 0.020 0.000 1.819 302 A HA 0.357 4.482 4.320 -0.324 0.000 0.279 302 A C -2.417 175.203 177.584 0.060 0.000 1.037 302 A CA -0.640 51.432 52.037 0.058 0.000 0.917 302 A CB 0.990 19.979 19.000 -0.019 0.000 1.193 302 A HN 0.371 nan 8.150 nan 0.000 0.343 303 P HA -0.216 nan 4.420 nan 0.000 0.221 303 P C 0.860 178.235 177.300 0.125 0.000 1.145 303 P CA 1.989 65.148 63.100 0.098 0.000 0.795 303 P CB -0.063 31.689 31.700 0.086 0.000 0.775 304 H N -1.768 117.297 119.070 -0.008 0.000 2.639 304 H HA 0.264 4.626 4.556 -0.323 0.000 0.267 304 H C 0.765 176.089 175.328 -0.006 0.000 0.958 304 H CA -0.295 55.749 56.048 -0.006 0.000 1.221 304 H CB -0.726 29.032 29.762 -0.006 0.000 1.446 304 H HN 0.098 nan 8.280 nan 0.000 0.512 305 L N 4.409 125.251 121.223 -0.635 0.000 2.292 305 L HA 0.313 4.458 4.340 -0.324 0.000 0.284 305 L C -2.034 174.718 176.870 -0.197 0.000 1.065 305 L CA -2.056 52.498 54.840 -0.476 0.000 0.806 305 L CB 1.370 43.142 42.059 -0.479 0.000 1.175 305 L HN 0.033 nan 8.230 nan 0.000 0.431 306 P HA 0.048 nan 4.420 nan 0.000 0.267 306 P C -0.610 176.653 177.300 -0.061 0.000 1.209 306 P CA -0.148 62.908 63.100 -0.073 0.000 0.763 306 P CB 0.643 32.310 31.700 -0.054 0.000 0.816 307 E N 1.350 121.525 120.200 -0.042 0.000 2.404 307 E HA 0.424 4.579 4.350 -0.324 0.000 0.261 307 E C 0.784 177.371 176.600 -0.022 0.000 1.074 307 E CA 0.336 56.719 56.400 -0.029 0.000 0.917 307 E CB 0.423 30.113 29.700 -0.017 0.000 0.965 307 E HN 0.769 nan 8.360 nan 0.000 0.433 308 G N 1.260 110.050 108.800 -0.016 0.000 2.369 308 G HA2 0.068 3.833 3.960 -0.324 0.000 0.307 308 G HA3 0.068 3.833 3.960 -0.324 0.000 0.307 308 G C -1.440 173.457 174.900 -0.005 0.000 1.327 308 G CA -0.635 44.460 45.100 -0.009 0.000 0.963 308 G HN 0.579 nan 8.290 nan 0.000 0.590 309 E N -1.865 118.338 120.200 0.004 0.000 2.393 309 E HA 0.847 5.003 4.350 -0.324 0.000 0.265 309 E C -0.940 175.678 176.600 0.029 0.000 0.941 309 E CA -1.121 55.288 56.400 0.015 0.000 0.801 309 E CB 2.621 32.329 29.700 0.014 0.000 1.313 309 E HN 0.832 nan 8.360 nan 0.000 0.435 310 V N -0.044 119.904 119.914 0.058 0.000 3.181 310 V HA 0.458 4.384 4.120 -0.324 0.000 0.308 310 V C -0.900 175.263 176.094 0.115 0.000 1.214 310 V CA -0.964 61.383 62.300 0.078 0.000 1.053 310 V CB 2.093 33.967 31.823 0.086 0.000 1.069 310 V HN 0.624 nan 8.190 nan 0.000 0.441 311 V N 2.050 122.029 119.914 0.109 0.000 2.680 311 V HA 0.783 4.708 4.120 -0.324 0.000 0.309 311 V C -0.719 175.474 176.094 0.166 0.000 1.052 311 V CA -0.360 61.986 62.300 0.077 0.000 0.908 311 V CB 1.497 33.324 31.823 0.006 0.000 1.001 311 V HN 0.871 nan 8.190 nan 0.000 0.431 312 F N 2.102 122.047 119.950 -0.008 0.000 2.789 312 F HA 1.002 5.336 4.527 -0.322 0.000 0.319 312 F C -0.576 175.213 175.800 -0.017 0.000 1.168 312 F CA -1.115 56.879 58.000 -0.011 0.000 0.934 312 F CB 1.504 40.499 39.000 -0.008 0.000 1.375 312 F HN 0.643 nan 8.300 nan 0.000 0.480 313 A N 1.267 124.127 122.820 0.067 0.000 2.435 313 A HA 0.741 4.866 4.320 -0.324 0.000 0.304 313 A C -1.914 175.707 177.584 0.061 0.000 1.064 313 A CA -0.832 51.161 52.037 -0.073 0.000 0.727 313 A CB 1.641 20.618 19.000 -0.039 0.000 1.284 313 A HN 0.900 nan 8.150 nan 0.000 0.415 314 L N 2.793 123.996 121.223 -0.033 0.000 2.259 314 L HA 0.446 4.592 4.340 -0.324 0.000 0.288 314 L C 0.496 177.357 176.870 -0.016 0.000 1.051 314 L CA -0.166 54.680 54.840 0.009 0.000 0.824 314 L CB 1.124 43.165 42.059 -0.031 0.000 1.206 314 L HN 0.992 nan 8.230 nan 0.000 0.429 315 T N -1.753 112.799 114.554 -0.003 0.000 2.940 315 T HA 0.308 4.463 4.350 -0.324 0.000 0.288 315 T C 0.816 175.498 174.700 -0.030 0.000 1.045 315 T CA -0.838 61.251 62.100 -0.017 0.000 1.018 315 T CB 1.631 70.496 68.868 -0.006 0.000 1.151 315 T HN 0.533 nan 8.240 nan 0.000 0.529 316 E N 0.131 120.310 120.200 -0.035 0.000 2.204 316 E HA -0.139 4.017 4.350 -0.324 0.000 0.195 316 E C 1.398 177.973 176.600 -0.041 0.000 0.990 316 E CA 1.160 57.533 56.400 -0.046 0.000 0.821 316 E CB -0.020 29.655 29.700 -0.042 0.000 0.750 316 E HN 0.662 nan 8.360 nan 0.000 0.477 317 E N -0.329 119.855 120.200 -0.026 0.000 2.371 317 E HA 0.137 4.293 4.350 -0.324 0.000 0.194 317 E C 0.655 177.246 176.600 -0.016 0.000 1.012 317 E CA 0.564 56.953 56.400 -0.018 0.000 0.860 317 E CB 0.783 30.477 29.700 -0.009 0.000 0.811 317 E HN 0.282 nan 8.360 nan 0.000 0.502 318 G N -0.151 108.640 108.800 -0.015 0.000 2.293 318 G HA2 -0.105 3.661 3.960 -0.324 0.000 0.282 318 G HA3 -0.105 3.661 3.960 -0.324 0.000 0.282 318 G C -1.085 173.824 174.900 0.015 0.000 1.299 318 G CA -0.853 44.242 45.100 -0.009 0.000 1.018 318 G HN 0.029 nan 8.290 nan 0.000 0.478 319 I N 1.042 121.621 120.570 0.015 0.000 2.533 319 I HA 0.523 4.499 4.170 -0.324 0.000 0.284 319 I C 0.769 176.915 176.117 0.049 0.000 1.109 319 I CA 0.348 61.677 61.300 0.049 0.000 1.412 319 I CB 0.923 38.893 38.000 -0.050 0.000 1.396 319 I HN 0.592 nan 8.210 nan 0.000 0.543 320 R N 4.056 124.622 120.500 0.111 0.000 2.810 320 R HA 0.389 4.534 4.340 -0.324 0.000 0.266 320 R C -1.490 174.883 176.300 0.121 0.000 1.061 320 R CA -0.766 55.382 56.100 0.080 0.000 0.943 320 R CB 1.037 31.366 30.300 0.047 0.000 1.237 320 R HN 0.406 nan 8.270 nan 0.000 0.459 321 D N 0.821 121.268 120.400 0.078 0.000 2.350 321 D HA 0.315 4.760 4.640 -0.324 0.000 0.249 321 D C -0.421 175.913 176.300 0.057 0.000 1.119 321 D CA 0.128 54.177 54.000 0.081 0.000 0.886 321 D CB 1.372 42.203 40.800 0.051 0.000 1.195 321 D HN 0.581 nan 8.370 nan 0.000 0.437 322 A N 3.141 125.992 122.820 0.051 0.000 2.462 322 A HA 0.105 4.231 4.320 -0.324 0.000 0.243 322 A C 0.699 178.286 177.584 0.006 0.000 1.076 322 A CA -0.245 51.798 52.037 0.011 0.000 0.773 322 A CB 0.435 19.426 19.000 -0.014 0.000 1.010 322 A HN 0.398 nan 8.150 nan 0.000 0.493 323 E N 0.000 120.198 120.200 -0.004 0.000 2.725 323 E HA 0.000 4.156 4.350 -0.324 0.000 0.291 323 E CA 0.000 56.398 56.400 -0.004 0.000 0.976 323 E CB 0.000 29.696 29.700 -0.007 0.000 0.812 323 E HN 0.000 nan 8.360 nan 0.000 0.440