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 2qq0_1_A DATA FIRST_RESID 2 DATA SEQUENCE SGKLTVITGP MYSGKTTELL SFVEIYKLGK KKVAVFKPKX XXXXXXTMIV DATA SEQUENCE SHXXXXVEAH VIERPEEMRK YIEEDTRGVF IDEVQFFNPS LFEVVKDLLD DATA SEQUENCE RGIDVFCAGL DLTHKQNPFE TTALLLSLAD TVIKKKAVCH RCGEYNATLT DATA SEQUENCE LKVAGGEEEI DVGGQEKYIA VCRDCYNTLK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.571 174.600 -0.049 0.000 1.055 2 S CA 0.000 58.175 58.200 -0.042 0.000 1.107 2 S CB 0.000 63.168 63.200 -0.053 0.000 0.593 3 G N 0.934 109.694 108.800 -0.067 0.000 2.527 3 G HA2 0.542 4.503 3.960 0.001 0.000 0.248 3 G HA3 0.542 4.503 3.960 0.001 0.000 0.248 3 G C -0.822 173.998 174.900 -0.133 0.000 1.231 3 G CA -0.458 44.588 45.100 -0.090 0.000 0.838 3 G HN 0.598 nan 8.290 nan 0.000 0.570 4 K N 0.032 120.325 120.400 -0.179 0.000 2.203 4 K HA 0.465 4.786 4.320 0.001 0.000 0.251 4 K C -0.876 175.504 176.600 -0.367 0.000 0.944 4 K CA -1.059 55.091 56.287 -0.229 0.000 0.829 4 K CB 2.262 34.642 32.500 -0.201 0.000 1.125 4 K HN 0.313 nan 8.250 nan 0.000 0.430 5 L N 1.136 122.160 121.223 -0.332 0.000 2.296 5 L HA 0.450 4.791 4.340 0.001 0.000 0.286 5 L C -0.769 175.868 176.870 -0.388 0.000 1.023 5 L CA 0.268 54.876 54.840 -0.387 0.000 0.812 5 L CB 1.571 43.469 42.059 -0.268 0.000 1.223 5 L HN 0.523 nan 8.230 nan 0.000 0.421 6 T N 4.791 119.026 114.554 -0.530 0.000 2.786 6 T HA 0.587 4.938 4.350 0.001 0.000 0.283 6 T C -0.670 173.913 174.700 -0.196 0.000 0.992 6 T CA -0.384 61.495 62.100 -0.368 0.000 0.954 6 T CB 1.370 69.924 68.868 -0.524 0.000 0.934 6 T HN 0.360 nan 8.240 nan 0.000 0.440 7 V N 5.043 124.907 119.914 -0.084 0.000 2.398 7 V HA 0.503 4.624 4.120 0.001 0.000 0.286 7 V C -0.190 175.929 176.094 0.043 0.000 1.026 7 V CA -0.814 61.477 62.300 -0.015 0.000 0.868 7 V CB 1.364 33.178 31.823 -0.016 0.000 0.982 7 V HN 0.794 nan 8.190 nan 0.000 0.443 8 I N 4.329 124.950 120.570 0.084 0.000 2.330 8 I HA 0.569 4.740 4.170 0.001 0.000 0.289 8 I C 0.188 176.346 176.117 0.069 0.000 1.001 8 I CA 0.239 61.607 61.300 0.113 0.000 1.193 8 I CB 1.773 39.883 38.000 0.183 0.000 1.345 8 I HN 0.657 nan 8.210 nan 0.000 0.461 9 T N 3.547 118.132 114.554 0.050 0.000 2.812 9 T HA 0.928 5.278 4.350 0.001 0.000 0.294 9 T C -0.518 174.191 174.700 0.015 0.000 1.159 9 T CA -0.061 62.052 62.100 0.022 0.000 1.008 9 T CB 1.951 70.828 68.868 0.014 0.000 1.289 9 T HN 0.988 nan 8.240 nan 0.000 0.514 10 G N 1.576 110.375 108.800 -0.003 0.000 2.369 10 G HA2 0.331 4.292 3.960 0.001 0.000 0.295 10 G HA3 0.331 4.292 3.960 0.001 0.000 0.295 10 G C -3.385 171.497 174.900 -0.029 0.000 1.298 10 G CA -0.498 44.596 45.100 -0.011 0.000 0.940 10 G HN 0.677 nan 8.290 nan 0.000 0.536 11 P HA 0.424 nan 4.420 nan 0.000 0.293 11 P C 0.306 177.524 177.300 -0.136 0.000 1.304 11 P CA -0.511 62.553 63.100 -0.060 0.000 0.767 11 P CB 0.546 32.235 31.700 -0.018 0.000 1.247 12 M N -0.844 118.589 119.600 -0.277 0.000 2.252 12 M HA 0.025 4.506 4.480 0.001 0.000 0.333 12 M C 0.070 176.058 176.300 -0.519 0.000 1.111 12 M CA 0.788 55.715 55.300 -0.621 0.000 1.140 12 M CB -0.684 31.229 32.600 -1.146 0.000 1.538 12 M HN 0.395 nan 8.290 nan 0.000 0.448 13 Y N -1.256 119.020 120.300 -0.040 0.000 4.569 13 Y HA -0.245 4.306 4.550 0.001 0.000 0.237 13 Y C 1.416 177.353 175.900 0.061 0.000 1.090 13 Y CA 0.680 58.763 58.100 -0.028 0.000 2.052 13 Y CB -3.028 35.384 38.460 -0.079 0.000 1.621 13 Y HN 0.823 nan 8.280 nan 0.000 0.682 14 S N -1.174 114.605 115.700 0.131 0.000 2.556 14 S HA 0.526 4.997 4.470 0.001 0.000 0.216 14 S C 1.633 176.322 174.600 0.148 0.000 0.970 14 S CA 0.523 58.805 58.200 0.138 0.000 0.912 14 S CB 0.762 64.002 63.200 0.066 0.000 0.790 14 S HN 1.732 nan 8.310 nan 0.000 0.504 15 G N 1.662 110.552 108.800 0.150 0.000 2.130 15 G HA2 -0.239 3.722 3.960 0.001 0.000 0.216 15 G HA3 -0.239 3.722 3.960 0.001 0.000 0.216 15 G C 0.634 175.600 174.900 0.110 0.000 0.999 15 G CA 0.301 45.481 45.100 0.133 0.000 0.686 15 G HN 0.496 nan 8.290 nan 0.000 0.515 16 K N -0.560 119.902 120.400 0.102 0.000 2.025 16 K HA -0.027 4.294 4.320 0.001 0.000 0.207 16 K C 2.562 179.223 176.600 0.101 0.000 1.049 16 K CA 1.731 58.076 56.287 0.097 0.000 0.933 16 K CB -0.282 32.256 32.500 0.063 0.000 0.714 16 K HN 0.299 nan 8.250 nan 0.000 0.438 17 T N 0.949 115.554 114.554 0.085 0.000 2.746 17 T HA -0.113 4.238 4.350 0.001 0.000 0.267 17 T C 1.924 176.655 174.700 0.051 0.000 1.039 17 T CA 1.674 63.814 62.100 0.066 0.000 1.142 17 T CB -0.335 68.555 68.868 0.037 0.000 0.866 17 T HN 0.265 nan 8.240 nan 0.000 0.444 18 T N 1.522 116.106 114.554 0.051 0.000 2.684 18 T HA -0.153 4.198 4.350 0.001 0.000 0.267 18 T C 1.937 176.636 174.700 -0.002 0.000 1.036 18 T CA 1.664 63.776 62.100 0.021 0.000 1.148 18 T CB -0.257 68.632 68.868 0.034 0.000 0.863 18 T HN 0.544 nan 8.240 nan 0.000 0.436 19 E N 0.327 120.547 120.200 0.033 0.000 2.072 19 E HA -0.096 4.255 4.350 0.001 0.000 0.191 19 E C 2.113 178.758 176.600 0.075 0.000 0.985 19 E CA 0.670 57.074 56.400 0.007 0.000 0.801 19 E CB -0.274 29.488 29.700 0.103 0.000 0.750 19 E HN 0.279 nan 8.360 nan 0.000 0.452 20 L N 0.659 121.992 121.223 0.184 0.000 2.012 20 L HA -0.181 4.160 4.340 0.001 0.000 0.210 20 L C 2.110 179.039 176.870 0.100 0.000 1.073 20 L CA 1.664 56.664 54.840 0.267 0.000 0.748 20 L CB -0.372 41.823 42.059 0.227 0.000 0.891 20 L HN 0.263 nan 8.230 nan 0.000 0.431 21 L N -1.373 119.845 121.223 -0.007 0.000 2.131 21 L HA -0.195 4.146 4.340 0.001 0.000 0.210 21 L C 2.463 179.244 176.870 -0.148 0.000 1.092 21 L CA 1.220 55.996 54.840 -0.106 0.000 0.759 21 L CB -0.645 41.363 42.059 -0.084 0.000 0.903 21 L HN 0.238 nan 8.230 nan 0.000 0.435 22 S N -0.309 115.298 115.700 -0.155 0.000 2.368 22 S HA -0.141 4.329 4.470 0.001 0.000 0.225 22 S C 1.765 176.213 174.600 -0.253 0.000 1.030 22 S CA 1.341 59.401 58.200 -0.235 0.000 0.999 22 S CB -0.338 62.668 63.200 -0.323 0.000 0.844 22 S HN 0.237 nan 8.310 nan 0.000 0.459 23 F N 1.425 121.302 119.950 -0.121 0.000 2.146 23 F HA -0.061 4.466 4.527 0.001 0.000 0.298 23 F C 2.400 178.018 175.800 -0.303 0.000 1.096 23 F CA 0.280 58.171 58.000 -0.181 0.000 1.275 23 F CB -1.107 37.650 39.000 -0.405 0.000 1.008 23 F HN -0.008 nan 8.300 nan 0.000 0.480 24 V N -0.005 119.622 119.914 -0.478 0.000 2.287 24 V HA -0.327 3.794 4.120 0.001 0.000 0.248 24 V C 2.411 178.308 176.094 -0.328 0.000 1.053 24 V CA 2.262 64.022 62.300 -0.900 0.000 1.027 24 V CB -0.655 30.684 31.823 -0.806 0.000 0.646 24 V HN 0.357 nan 8.190 nan 0.000 0.447 25 E N -0.182 119.898 120.200 -0.200 0.000 2.085 25 E HA -0.249 4.102 4.350 0.001 0.000 0.194 25 E C 2.187 178.771 176.600 -0.028 0.000 0.994 25 E CA 1.736 58.073 56.400 -0.104 0.000 0.801 25 E CB -0.173 29.467 29.700 -0.101 0.000 0.743 25 E HN 0.619 nan 8.360 nan 0.000 0.453 26 I N 0.048 120.633 120.570 0.026 0.000 2.163 26 I HA -0.299 3.872 4.170 0.001 0.000 0.243 26 I C 2.025 178.199 176.117 0.096 0.000 1.085 26 I CA 1.198 62.545 61.300 0.079 0.000 1.347 26 I CB -0.276 37.819 38.000 0.158 0.000 1.044 26 I HN 0.185 nan 8.210 nan 0.000 0.408 27 Y N 1.024 121.335 120.300 0.019 0.000 2.200 27 Y HA -0.205 4.346 4.550 0.001 0.000 0.290 27 Y C 2.511 178.421 175.900 0.016 0.000 1.137 27 Y CA 1.336 59.475 58.100 0.066 0.000 1.163 27 Y CB -0.471 38.089 38.460 0.166 0.000 0.988 27 Y HN 0.022 nan 8.280 nan 0.000 0.518 28 K N -0.073 120.391 120.400 0.106 0.000 2.063 28 K HA -0.181 4.139 4.320 0.001 0.000 0.208 28 K C 1.986 178.594 176.600 0.013 0.000 1.048 28 K CA 1.517 57.823 56.287 0.032 0.000 0.928 28 K CB -0.519 31.965 32.500 -0.027 0.000 0.713 28 K HN 0.285 nan 8.250 nan 0.000 0.442 29 L N -0.068 121.156 121.223 0.002 0.000 2.191 29 L HA -0.110 4.231 4.340 0.001 0.000 0.212 29 L C 2.146 179.009 176.870 -0.011 0.000 1.103 29 L CA 1.080 55.914 54.840 -0.010 0.000 0.769 29 L CB -0.336 41.713 42.059 -0.016 0.000 0.908 29 L HN 0.302 nan 8.230 nan 0.000 0.438 30 G N -1.444 107.346 108.800 -0.017 0.000 3.088 30 G HA2 -0.040 3.921 3.960 0.001 0.000 0.212 30 G HA3 -0.040 3.921 3.960 0.001 0.000 0.212 30 G C 0.574 175.468 174.900 -0.009 0.000 1.173 30 G CA -0.276 44.805 45.100 -0.032 0.000 0.779 30 G HN 0.195 nan 8.290 nan 0.000 0.540 31 K N -0.499 119.908 120.400 0.011 0.000 3.071 31 K HA -0.171 4.150 4.320 0.001 0.000 0.265 31 K C 0.022 176.650 176.600 0.047 0.000 1.060 31 K CA 0.734 57.036 56.287 0.025 0.000 0.767 31 K CB -1.474 31.035 32.500 0.015 0.000 1.241 31 K HN 0.506 nan 8.250 nan 0.000 0.486 32 K N 0.810 121.257 120.400 0.078 0.000 2.185 32 K HA 0.249 4.570 4.320 0.001 0.000 0.269 32 K C 0.127 176.835 176.600 0.179 0.000 0.987 32 K CA -0.940 55.428 56.287 0.135 0.000 0.865 32 K CB 1.528 34.136 32.500 0.180 0.000 1.090 32 K HN -0.004 nan 8.250 nan 0.000 0.450 33 K N 2.678 123.173 120.400 0.157 0.000 2.350 33 K HA 0.126 4.447 4.320 0.001 0.000 0.279 33 K C -0.350 176.371 176.600 0.203 0.000 1.027 33 K CA -0.250 56.124 56.287 0.145 0.000 0.969 33 K CB 0.678 33.246 32.500 0.114 0.000 0.954 33 K HN 0.502 nan 8.250 nan 0.000 0.474 34 V N -0.373 119.644 119.914 0.173 0.000 3.001 34 V HA 0.888 5.009 4.120 0.001 0.000 0.314 34 V C -1.054 175.133 176.094 0.156 0.000 1.099 34 V CA -0.970 61.464 62.300 0.224 0.000 0.989 34 V CB 1.673 33.602 31.823 0.176 0.000 1.040 34 V HN 0.816 nan 8.190 nan 0.000 0.434 35 A N 2.611 125.551 122.820 0.200 0.000 2.359 35 A HA 0.876 5.197 4.320 0.001 0.000 0.303 35 A C -0.948 176.588 177.584 -0.080 0.000 1.066 35 A CA -0.619 51.441 52.037 0.039 0.000 0.730 35 A CB 1.751 20.854 19.000 0.171 0.000 1.211 35 A HN 1.387 nan 8.150 nan 0.000 0.439 36 V N 2.369 122.047 119.914 -0.393 0.000 2.540 36 V HA 0.698 4.818 4.120 0.001 0.000 0.302 36 V C -1.096 174.626 176.094 -0.621 0.000 1.035 36 V CA -0.332 61.798 62.300 -0.284 0.000 0.873 36 V CB 1.173 32.886 31.823 -0.183 0.000 0.992 36 V HN 0.738 nan 8.190 nan 0.000 0.428 37 F N 3.165 123.213 119.950 0.164 0.000 2.576 37 F HA 0.769 5.296 4.527 0.001 0.000 0.313 37 F C 0.022 175.952 175.800 0.216 0.000 1.078 37 F CA -0.824 57.280 58.000 0.174 0.000 0.921 37 F CB 2.246 41.333 39.000 0.146 0.000 1.232 37 F HN 0.488 nan 8.300 nan 0.000 0.459 38 K N 1.422 122.076 120.400 0.423 0.000 2.512 38 K HA 0.716 5.036 4.320 0.001 0.000 0.263 38 K C -3.465 173.332 176.600 0.327 0.000 0.966 38 K CA -2.112 54.377 56.287 0.337 0.000 0.851 38 K CB 2.721 35.316 32.500 0.159 0.000 1.395 38 K HN 0.157 nan 8.250 nan 0.000 0.440 39 P HA 0.138 nan 4.420 nan 0.000 0.279 39 P C -1.033 176.229 177.300 -0.063 0.000 1.252 39 P CA -0.518 62.453 63.100 -0.215 0.000 0.811 39 P CB 1.107 32.352 31.700 -0.759 0.000 1.035 49 M N 1.551 121.120 119.600 -0.052 0.000 2.235 49 M HA 0.764 5.245 4.480 0.001 0.000 0.351 49 M C 0.097 176.369 176.300 -0.047 0.000 1.178 49 M CA -0.225 55.039 55.300 -0.060 0.000 1.143 49 M CB -0.724 31.842 32.600 -0.056 0.000 1.530 49 M HN 0.325 nan 8.290 nan 0.000 0.461 50 I N 4.044 124.583 120.570 -0.052 0.000 2.379 50 I HA 0.532 4.703 4.170 0.001 0.000 0.290 50 I C 0.282 176.370 176.117 -0.049 0.000 1.063 50 I CA -0.223 61.055 61.300 -0.036 0.000 1.351 50 I CB 0.491 38.476 38.000 -0.024 0.000 1.410 50 I HN 0.791 nan 8.210 nan 0.000 0.505 51 V N 5.695 125.574 119.914 -0.057 0.000 2.540 51 V HA 0.601 4.722 4.120 0.001 0.000 0.302 51 V C 0.219 176.243 176.094 -0.116 0.000 1.035 51 V CA -0.610 61.644 62.300 -0.077 0.000 0.873 51 V CB 1.998 33.775 31.823 -0.077 0.000 0.992 51 V HN 0.685 nan 8.190 nan 0.000 0.428 52 S N 4.016 119.663 115.700 -0.089 0.000 2.672 52 S HA 0.624 5.095 4.470 0.001 0.000 0.276 52 S C 0.168 174.706 174.600 -0.103 0.000 1.207 52 S CA -0.565 57.589 58.200 -0.078 0.000 1.002 52 S CB 0.758 63.960 63.200 0.002 0.000 0.998 52 S HN 0.788 nan 8.310 nan 0.000 0.542 59 E N 2.658 122.775 120.200 -0.138 0.000 2.338 59 E HA 0.645 4.996 4.350 0.001 0.000 0.272 59 E C -0.033 176.426 176.600 -0.235 0.000 1.029 59 E CA 0.225 56.524 56.400 -0.168 0.000 0.872 59 E CB 1.735 31.331 29.700 -0.172 0.000 1.015 59 E HN 0.961 nan 8.360 nan 0.000 0.417 60 A N 3.492 126.167 122.820 -0.243 0.000 2.423 60 A HA 0.462 4.782 4.320 0.001 0.000 0.304 60 A C -0.754 176.598 177.584 -0.386 0.000 1.104 60 A CA -0.775 51.087 52.037 -0.290 0.000 0.757 60 A CB 0.898 19.827 19.000 -0.118 0.000 1.313 60 A HN 0.600 nan 8.150 nan 0.000 0.423 61 H N 0.803 119.683 119.070 -0.316 0.000 2.742 61 H HA 0.267 4.823 4.556 0.001 0.000 0.302 61 H C -0.423 174.900 175.328 -0.008 0.000 1.069 61 H CA 0.146 56.023 56.048 -0.287 0.000 1.446 61 H CB 0.853 30.265 29.762 -0.584 0.000 1.462 61 H HN 0.288 nan 8.280 nan 0.000 0.499 62 V N 6.809 126.791 119.914 0.114 0.000 2.432 62 V HA 0.172 4.293 4.120 0.001 0.000 0.271 62 V C 0.825 177.057 176.094 0.230 0.000 1.046 62 V CA -0.192 62.205 62.300 0.163 0.000 0.945 62 V CB 0.116 31.990 31.823 0.086 0.000 0.992 62 V HN 0.569 nan 8.190 nan 0.000 0.471 63 I N 0.891 121.648 120.570 0.312 0.000 2.934 63 I HA 0.640 4.811 4.170 0.001 0.000 0.306 63 I C 0.407 176.711 176.117 0.312 0.000 1.110 63 I CA -0.742 60.751 61.300 0.322 0.000 1.019 63 I CB 2.572 40.785 38.000 0.355 0.000 1.227 63 I HN 0.392 nan 8.210 nan 0.000 0.434 64 E N 2.086 122.431 120.200 0.241 0.000 2.094 64 E HA 0.215 4.565 4.350 0.001 0.000 0.193 64 E C -0.017 176.751 176.600 0.280 0.000 0.950 64 E CA 0.230 56.746 56.400 0.195 0.000 0.842 64 E CB 0.341 30.110 29.700 0.115 0.000 0.816 64 E HN 0.516 nan 8.360 nan 0.000 0.465 65 R N 1.184 121.807 120.500 0.207 0.000 2.428 65 R HA 0.185 4.526 4.340 0.001 0.000 0.294 65 R C -2.045 174.292 176.300 0.063 0.000 1.000 65 R CA -1.793 54.402 56.100 0.159 0.000 0.960 65 R CB 0.820 31.168 30.300 0.079 0.000 1.076 65 R HN -0.052 nan 8.270 nan 0.000 0.475 66 P HA -0.160 nan 4.420 nan 0.000 0.218 66 P C 0.312 177.469 177.300 -0.240 0.000 1.148 66 P CA 1.235 64.155 63.100 -0.299 0.000 0.822 66 P CB 0.335 31.882 31.700 -0.254 0.000 0.784 67 E N -0.170 119.955 120.200 -0.124 0.000 2.265 67 E HA -0.168 4.182 4.350 0.001 0.000 0.196 67 E C 1.694 178.229 176.600 -0.108 0.000 0.996 67 E CA 0.852 57.188 56.400 -0.107 0.000 0.832 67 E CB -0.779 28.886 29.700 -0.058 0.000 0.756 67 E HN 0.449 nan 8.360 nan 0.000 0.491 68 E N -0.071 120.083 120.200 -0.077 0.000 2.333 68 E HA -0.128 4.222 4.350 0.001 0.000 0.198 68 E C 1.670 178.235 176.600 -0.058 0.000 1.007 68 E CA 0.546 56.929 56.400 -0.029 0.000 0.845 68 E CB -0.112 29.641 29.700 0.088 0.000 0.766 68 E HN 0.350 nan 8.360 nan 0.000 0.507 69 M N 0.038 119.489 119.600 -0.248 0.000 2.149 69 M HA -0.186 4.295 4.480 0.001 0.000 0.261 69 M C 2.052 178.274 176.300 -0.130 0.000 1.064 69 M CA 1.449 56.480 55.300 -0.448 0.000 1.102 69 M CB -0.179 31.906 32.600 -0.859 0.000 1.369 69 M HN 0.005 nan 8.290 nan 0.000 0.408 70 R N 0.183 120.597 120.500 -0.143 0.000 2.193 70 R HA -0.108 4.233 4.340 0.001 0.000 0.229 70 R C 1.933 178.159 176.300 -0.124 0.000 1.110 70 R CA 0.968 57.007 56.100 -0.103 0.000 0.988 70 R CB -0.168 30.070 30.300 -0.102 0.000 0.871 70 R HN 0.389 nan 8.270 nan 0.000 0.458 71 K N -0.620 119.636 120.400 -0.240 0.000 2.211 71 K HA -0.134 4.187 4.320 0.001 0.000 0.203 71 K C 0.578 176.882 176.600 -0.493 0.000 1.050 71 K CA 1.154 57.165 56.287 -0.459 0.000 0.945 71 K CB 0.166 32.172 32.500 -0.825 0.000 0.732 71 K HN 0.296 nan 8.250 nan 0.000 0.451 72 Y N -0.216 120.078 120.300 -0.009 0.000 2.557 72 Y HA 0.216 4.767 4.550 0.001 0.000 0.247 72 Y C 0.141 176.078 175.900 0.062 0.000 1.164 72 Y CA -0.672 57.402 58.100 -0.043 0.000 1.218 72 Y CB 0.660 38.947 38.460 -0.288 0.000 1.210 72 Y HN -0.157 nan 8.280 nan 0.000 0.529 73 I N 1.607 122.278 120.570 0.168 0.000 2.353 73 I HA 0.232 4.403 4.170 0.001 0.000 0.293 73 I C 0.180 176.346 176.117 0.081 0.000 0.992 73 I CA -1.180 60.206 61.300 0.145 0.000 1.268 73 I CB 0.871 38.933 38.000 0.105 0.000 1.387 73 I HN 0.211 nan 8.210 nan 0.000 0.478 74 E N 4.173 124.425 120.200 0.087 0.000 2.243 74 E HA 0.215 4.566 4.350 0.001 0.000 0.260 74 E C 0.805 177.436 176.600 0.051 0.000 0.985 74 E CA -0.594 55.843 56.400 0.061 0.000 0.858 74 E CB 1.421 31.163 29.700 0.069 0.000 1.210 74 E HN 0.588 nan 8.360 nan 0.000 0.411 75 E N 1.164 121.386 120.200 0.037 0.000 2.114 75 E HA -0.280 4.071 4.350 0.001 0.000 0.199 75 E C 0.490 177.115 176.600 0.041 0.000 1.008 75 E CA 1.820 58.239 56.400 0.031 0.000 0.810 75 E CB -0.181 29.533 29.700 0.024 0.000 0.739 75 E HN 0.482 nan 8.360 nan 0.000 0.456 76 D N 0.578 121.008 120.400 0.051 0.000 2.368 76 D HA 0.030 4.670 4.640 0.001 0.000 0.218 76 D C -0.186 176.165 176.300 0.085 0.000 1.112 76 D CA -0.194 53.842 54.000 0.061 0.000 0.834 76 D CB -0.156 40.676 40.800 0.054 0.000 0.953 76 D HN -0.119 nan 8.370 nan 0.000 0.505 77 T N 1.362 115.971 114.554 0.092 0.000 2.867 77 T HA 0.075 4.426 4.350 0.001 0.000 0.297 77 T C 1.193 175.970 174.700 0.128 0.000 0.989 77 T CA -0.140 62.032 62.100 0.120 0.000 1.159 77 T CB 1.370 70.311 68.868 0.122 0.000 0.928 77 T HN 0.036 nan 8.240 nan 0.000 0.538 78 R N 1.932 122.543 120.500 0.184 0.000 2.225 78 R HA 0.244 4.585 4.340 0.001 0.000 0.194 78 R C 1.095 177.540 176.300 0.242 0.000 0.957 78 R CA 0.118 56.356 56.100 0.230 0.000 1.042 78 R CB 0.439 30.925 30.300 0.310 0.000 1.004 78 R HN 0.675 nan 8.270 nan 0.000 0.509 79 G N 0.342 109.248 108.800 0.177 0.000 2.638 79 G HA2 0.512 4.473 3.960 0.001 0.000 0.302 79 G HA3 0.512 4.473 3.960 0.001 0.000 0.302 79 G C -1.405 173.443 174.900 -0.086 0.000 1.365 79 G CA -0.265 44.757 45.100 -0.130 0.000 0.987 79 G HN -0.098 nan 8.290 nan 0.000 0.495 80 V N 1.551 121.272 119.914 -0.322 0.000 2.540 80 V HA 0.616 4.737 4.120 0.001 0.000 0.302 80 V C -1.127 174.759 176.094 -0.348 0.000 1.035 80 V CA -0.609 61.646 62.300 -0.076 0.000 0.873 80 V CB 1.326 33.179 31.823 0.049 0.000 0.992 80 V HN 0.605 nan 8.190 nan 0.000 0.428 81 F N 5.294 125.339 119.950 0.157 0.000 2.477 81 F HA 0.685 5.213 4.527 0.001 0.000 0.335 81 F C -0.064 175.854 175.800 0.198 0.000 1.130 81 F CA -0.558 57.525 58.000 0.138 0.000 0.948 81 F CB 1.606 40.615 39.000 0.015 0.000 1.154 81 F HN 0.206 nan 8.300 nan 0.000 0.439 82 I N 2.701 123.456 120.570 0.308 0.000 2.447 82 I HA 0.314 4.485 4.170 0.001 0.000 0.287 82 I C -0.965 175.310 176.117 0.264 0.000 1.023 82 I CA -0.658 60.825 61.300 0.304 0.000 1.083 82 I CB 1.769 39.878 38.000 0.182 0.000 1.245 82 I HN 0.437 nan 8.210 nan 0.000 0.434 83 D N 5.172 125.733 120.400 0.269 0.000 2.268 83 D HA 0.240 4.881 4.640 0.001 0.000 0.249 83 D C 0.113 176.509 176.300 0.160 0.000 1.008 83 D CA 0.252 54.358 54.000 0.178 0.000 0.939 83 D CB 1.175 42.050 40.800 0.125 0.000 1.170 83 D HN 0.451 nan 8.370 nan 0.000 0.468 84 E N 0.721 120.937 120.200 0.028 0.000 2.320 84 E HA -0.144 4.207 4.350 0.001 0.000 0.234 84 E C 1.321 177.838 176.600 -0.138 0.000 1.183 84 E CA 0.629 56.951 56.400 -0.130 0.000 0.713 84 E CB -2.031 27.642 29.700 -0.044 0.000 1.226 84 E HN 0.408 nan 8.360 nan 0.000 0.382 85 V N -1.234 118.667 119.914 -0.021 0.000 2.759 85 V HA -0.291 3.830 4.120 0.001 0.000 0.256 85 V C 2.479 178.562 176.094 -0.018 0.000 1.080 85 V CA 1.936 64.329 62.300 0.155 0.000 1.101 85 V CB -0.457 31.447 31.823 0.136 0.000 0.698 85 V HN 0.393 nan 8.190 nan 0.000 0.477 86 Q N 0.125 119.701 119.800 -0.373 0.000 2.291 86 Q HA -0.185 4.156 4.340 0.001 0.000 0.206 86 Q C 1.734 177.509 176.000 -0.375 0.000 0.976 86 Q CA 1.789 57.246 55.803 -0.576 0.000 0.875 86 Q CB -0.796 27.062 28.738 -1.466 0.000 0.927 86 Q HN 0.601 nan 8.270 nan 0.000 0.450 87 F N -0.148 119.637 119.950 -0.274 0.000 2.797 87 F HA 0.296 4.824 4.527 0.001 0.000 0.302 87 F C 0.389 176.030 175.800 -0.266 0.000 1.130 87 F CA -1.008 56.830 58.000 -0.269 0.000 1.387 87 F CB -0.158 38.627 39.000 -0.358 0.000 1.107 87 F HN -0.144 nan 8.300 nan 0.000 0.577 88 F N 0.512 120.543 119.950 0.134 0.000 2.375 88 F HA 0.192 4.720 4.527 0.001 0.000 0.333 88 F C 1.093 176.941 175.800 0.080 0.000 1.104 88 F CA -1.254 56.802 58.000 0.093 0.000 1.149 88 F CB 0.125 39.158 39.000 0.055 0.000 1.190 88 F HN -0.204 nan 8.300 nan 0.000 0.533 89 N N 4.344 123.230 118.700 0.310 0.000 2.353 89 N HA -0.050 4.691 4.740 0.001 0.000 0.248 89 N C -1.700 173.905 175.510 0.158 0.000 1.240 89 N CA -0.691 52.471 53.050 0.186 0.000 0.862 89 N CB 1.054 39.629 38.487 0.147 0.000 1.086 89 N HN 0.219 nan 8.380 nan 0.000 0.453 90 P HA -0.102 nan 4.420 nan 0.000 0.228 90 P C 1.068 178.425 177.300 0.095 0.000 1.151 90 P CA 0.811 63.967 63.100 0.093 0.000 0.770 90 P CB -0.104 31.623 31.700 0.046 0.000 0.786 91 S N -0.479 115.270 115.700 0.080 0.000 2.469 91 S HA -0.147 4.323 4.470 0.001 0.000 0.238 91 S C 1.829 176.461 174.600 0.054 0.000 0.998 91 S CA 0.564 58.805 58.200 0.069 0.000 0.957 91 S CB -1.518 61.706 63.200 0.040 0.000 0.764 91 S HN 0.021 nan 8.310 nan 0.000 0.514 92 L N 0.945 122.192 121.223 0.041 0.000 2.129 92 L HA 0.008 4.348 4.340 0.001 0.000 0.212 92 L C 1.971 178.855 176.870 0.022 0.000 1.087 92 L CA 1.595 56.416 54.840 -0.032 0.000 0.757 92 L CB -1.077 40.949 42.059 -0.055 0.000 0.896 92 L HN 0.385 nan 8.230 nan 0.000 0.434 93 F N 0.361 120.279 119.950 -0.054 0.000 2.065 93 F HA -0.250 4.278 4.527 0.001 0.000 0.298 93 F C 2.385 178.147 175.800 -0.064 0.000 1.112 93 F CA 2.116 60.083 58.000 -0.054 0.000 1.212 93 F CB -0.125 38.856 39.000 -0.033 0.000 0.975 93 F HN 0.151 nan 8.300 nan 0.000 0.476 94 E N -0.033 120.237 120.200 0.116 0.000 2.152 94 E HA -0.097 4.254 4.350 0.001 0.000 0.192 94 E C 2.520 179.055 176.600 -0.107 0.000 0.983 94 E CA 1.066 57.456 56.400 -0.016 0.000 0.818 94 E CB -0.594 29.152 29.700 0.077 0.000 0.758 94 E HN 0.356 nan 8.360 nan 0.000 0.467 95 V N 0.961 120.816 119.914 -0.098 0.000 2.295 95 V HA -0.210 3.910 4.120 0.001 0.000 0.246 95 V C 2.558 178.547 176.094 -0.175 0.000 1.049 95 V CA 1.254 63.472 62.300 -0.137 0.000 1.024 95 V CB -0.543 31.181 31.823 -0.164 0.000 0.648 95 V HN 0.058 nan 8.190 nan 0.000 0.447 96 V N 0.066 119.858 119.914 -0.204 0.000 2.287 96 V HA -0.328 3.792 4.120 0.001 0.000 0.248 96 V C 2.454 178.395 176.094 -0.254 0.000 1.053 96 V CA 2.459 64.621 62.300 -0.229 0.000 1.027 96 V CB -0.728 30.956 31.823 -0.232 0.000 0.646 96 V HN 0.568 nan 8.190 nan 0.000 0.447 97 K N 0.155 120.358 120.400 -0.328 0.000 2.074 97 K HA -0.309 4.012 4.320 0.001 0.000 0.209 97 K C 1.928 178.409 176.600 -0.198 0.000 1.048 97 K CA 2.361 58.459 56.287 -0.315 0.000 0.926 97 K CB -0.315 31.947 32.500 -0.398 0.000 0.713 97 K HN 0.605 nan 8.250 nan 0.000 0.444 98 D N 0.160 120.462 120.400 -0.163 0.000 2.117 98 D HA -0.142 4.498 4.640 0.001 0.000 0.198 98 D C 2.015 178.250 176.300 -0.108 0.000 0.982 98 D CA 1.032 54.962 54.000 -0.117 0.000 0.828 98 D CB 0.032 40.774 40.800 -0.097 0.000 0.967 98 D HN 0.238 nan 8.370 nan 0.000 0.464 99 L N -0.020 121.129 121.223 -0.124 0.000 2.012 99 L HA -0.168 4.173 4.340 0.001 0.000 0.210 99 L C 2.630 179.435 176.870 -0.109 0.000 1.073 99 L CA 0.838 55.613 54.840 -0.108 0.000 0.748 99 L CB -0.558 41.428 42.059 -0.121 0.000 0.891 99 L HN 0.200 nan 8.230 nan 0.000 0.431 100 L N -0.522 120.618 121.223 -0.140 0.000 2.046 100 L HA -0.229 4.112 4.340 0.001 0.000 0.208 100 L C 2.178 178.988 176.870 -0.100 0.000 1.077 100 L CA 1.058 55.818 54.840 -0.134 0.000 0.747 100 L CB -0.729 41.231 42.059 -0.165 0.000 0.896 100 L HN 0.295 nan 8.230 nan 0.000 0.432 101 D N 0.191 120.533 120.400 -0.097 0.000 2.218 101 D HA -0.123 4.518 4.640 0.001 0.000 0.204 101 D C 2.062 178.330 176.300 -0.055 0.000 0.976 101 D CA 1.024 54.980 54.000 -0.073 0.000 0.853 101 D CB -0.069 40.688 40.800 -0.072 0.000 0.939 101 D HN 0.301 nan 8.370 nan 0.000 0.481 102 R N -0.563 119.904 120.500 -0.054 0.000 2.310 102 R HA 0.220 4.561 4.340 0.001 0.000 0.202 102 R C 1.138 177.423 176.300 -0.026 0.000 0.933 102 R CA 0.474 56.552 56.100 -0.036 0.000 1.054 102 R CB 0.507 30.786 30.300 -0.035 0.000 0.985 102 R HN 0.119 nan 8.270 nan 0.000 0.489 103 G N 1.272 110.052 108.800 -0.033 0.000 2.157 103 G HA2 -0.256 3.705 3.960 0.001 0.000 0.248 103 G HA3 -0.256 3.705 3.960 0.001 0.000 0.248 103 G C 0.129 175.024 174.900 -0.008 0.000 0.979 103 G CA -0.372 44.717 45.100 -0.019 0.000 0.650 103 G HN 0.232 nan 8.290 nan 0.000 0.529 104 I N 1.858 122.412 120.570 -0.027 0.000 2.342 104 I HA 0.271 4.441 4.170 0.001 0.000 0.291 104 I C -0.269 175.801 176.117 -0.077 0.000 1.010 104 I CA -0.823 60.465 61.300 -0.021 0.000 1.308 104 I CB 0.885 38.871 38.000 -0.024 0.000 1.400 104 I HN -0.040 nan 8.210 nan 0.000 0.488 105 D N 6.145 126.511 120.400 -0.056 0.000 2.345 105 D HA 0.289 4.930 4.640 0.001 0.000 0.247 105 D C -0.364 175.725 176.300 -0.351 0.000 1.108 105 D CA 0.058 53.943 54.000 -0.191 0.000 0.894 105 D CB 2.031 42.810 40.800 -0.035 0.000 1.203 105 D HN 0.052 nan 8.370 nan 0.000 0.430 106 V N 2.527 122.122 119.914 -0.531 0.000 2.604 106 V HA 0.454 4.575 4.120 0.001 0.000 0.305 106 V C -0.609 175.036 176.094 -0.748 0.000 1.043 106 V CA -0.814 61.186 62.300 -0.499 0.000 0.888 106 V CB 1.369 32.998 31.823 -0.323 0.000 0.995 106 V HN 0.334 nan 8.190 nan 0.000 0.429 107 F N 2.395 122.044 119.950 -0.502 0.000 2.507 107 F HA 0.608 5.136 4.527 0.001 0.000 0.328 107 F C 0.029 175.744 175.800 -0.142 0.000 1.136 107 F CA -0.441 57.354 58.000 -0.341 0.000 0.930 107 F CB 1.705 40.487 39.000 -0.364 0.000 1.166 107 F HN 0.371 nan 8.300 nan 0.000 0.436 108 C N 2.701 122.036 119.300 0.059 0.000 2.455 108 C HA 0.918 5.379 4.460 0.001 0.000 0.320 108 C C -0.026 175.029 174.990 0.109 0.000 1.226 108 C CA -0.723 58.343 59.018 0.080 0.000 1.569 108 C CB 0.819 28.569 27.740 0.017 0.000 2.200 108 C HN 0.914 nan 8.230 nan 0.000 0.491 109 A N 2.223 125.113 122.820 0.117 0.000 2.355 109 A HA 1.014 5.335 4.320 0.001 0.000 0.317 109 A C -0.166 177.429 177.584 0.019 0.000 1.094 109 A CA 0.035 52.124 52.037 0.085 0.000 0.764 109 A CB 1.244 20.311 19.000 0.111 0.000 1.230 109 A HN 1.524 nan 8.150 nan 0.000 0.448 110 G N 0.122 108.904 108.800 -0.029 0.000 2.451 110 G HA2 0.496 4.457 3.960 0.001 0.000 0.292 110 G HA3 0.496 4.457 3.960 0.001 0.000 0.292 110 G C -1.357 173.452 174.900 -0.150 0.000 1.427 110 G CA -0.886 44.131 45.100 -0.138 0.000 0.792 110 G HN 0.736 nan 8.290 nan 0.000 0.498 111 L N 1.043 122.099 121.223 -0.277 0.000 2.397 111 L HA 0.231 4.572 4.340 0.001 0.000 0.271 111 L C 1.214 178.088 176.870 0.006 0.000 1.148 111 L CA -0.607 54.138 54.840 -0.158 0.000 0.825 111 L CB 1.073 42.998 42.059 -0.224 0.000 1.117 111 L HN 0.838 nan 8.230 nan 0.000 0.456 112 D N 2.331 122.777 120.400 0.076 0.000 2.183 112 D HA 0.039 4.680 4.640 0.001 0.000 0.205 112 D C 0.308 176.707 176.300 0.164 0.000 0.962 112 D CA 0.837 54.898 54.000 0.102 0.000 0.849 112 D CB 0.184 41.005 40.800 0.034 0.000 0.978 112 D HN 0.236 nan 8.370 nan 0.000 0.488 113 L N 0.438 121.751 121.223 0.150 0.000 2.388 113 L HA 0.397 4.738 4.340 0.001 0.000 0.264 113 L C 0.403 177.253 176.870 -0.033 0.000 0.998 113 L CA -1.060 53.777 54.840 -0.005 0.000 0.817 113 L CB 2.281 44.301 42.059 -0.065 0.000 1.338 113 L HN -0.048 nan 8.230 nan 0.000 0.414 114 T N -3.416 110.894 114.554 -0.407 0.000 2.726 114 T HA 0.055 4.406 4.350 0.001 0.000 0.294 114 T C 1.175 175.834 174.700 -0.069 0.000 1.013 114 T CA 0.369 62.259 62.100 -0.350 0.000 0.996 114 T CB 0.485 68.992 68.868 -0.602 0.000 1.016 114 T HN 0.826 nan 8.240 nan 0.000 0.529 115 H N -0.617 118.501 119.070 0.080 0.000 2.521 115 H HA 0.190 4.747 4.556 0.001 0.000 0.286 115 H C 1.520 176.979 175.328 0.218 0.000 1.034 115 H CA 0.990 57.160 56.048 0.203 0.000 1.278 115 H CB -0.183 29.771 29.762 0.321 0.000 1.386 115 H HN 0.596 nan 8.280 nan 0.000 0.567 116 K N 0.340 120.524 120.400 -0.360 0.000 2.404 116 K HA 0.041 4.362 4.320 0.001 0.000 0.194 116 K C 0.005 176.548 176.600 -0.094 0.000 1.023 116 K CA 0.301 56.477 56.287 -0.184 0.000 1.094 116 K CB 0.369 32.683 32.500 -0.310 0.000 0.841 116 K HN 0.372 nan 8.250 nan 0.000 0.523 117 Q N 0.189 119.911 119.800 -0.130 0.000 2.502 117 Q HA -0.197 4.144 4.340 0.001 0.000 0.273 117 Q C -1.167 174.734 176.000 -0.166 0.000 1.127 117 Q CA 0.444 56.143 55.803 -0.173 0.000 0.952 117 Q CB -1.823 26.784 28.738 -0.218 0.000 1.333 117 Q HN 0.485 nan 8.270 nan 0.000 0.494 118 N N 0.925 119.498 118.700 -0.211 0.000 2.487 118 N HA 0.397 5.138 4.740 0.001 0.000 0.292 118 N C -2.694 172.667 175.510 -0.250 0.000 1.108 118 N CA -1.677 51.248 53.050 -0.209 0.000 0.956 118 N CB 1.046 39.401 38.487 -0.221 0.000 1.176 118 N HN -0.117 nan 8.380 nan 0.000 0.484 119 P HA 0.035 nan 4.420 nan 0.000 0.271 119 P C -0.908 176.291 177.300 -0.169 0.000 1.216 119 P CA 0.106 63.133 63.100 -0.122 0.000 0.776 119 P CB 0.304 31.968 31.700 -0.060 0.000 0.881 120 F N 2.906 122.829 119.950 -0.046 0.000 2.466 120 F HA 0.031 4.559 4.527 0.001 0.000 0.363 120 F C 1.999 177.785 175.800 -0.024 0.000 1.109 120 F CA 0.246 58.224 58.000 -0.037 0.000 1.161 120 F CB 0.380 39.340 39.000 -0.067 0.000 1.117 120 F HN 0.408 nan 8.300 nan 0.000 0.539 121 E N 0.851 121.149 120.200 0.162 0.000 2.110 121 E HA -0.171 4.180 4.350 0.001 0.000 0.193 121 E C 1.448 178.100 176.600 0.086 0.000 0.988 121 E CA 1.919 58.369 56.400 0.083 0.000 0.804 121 E CB -0.938 28.790 29.700 0.047 0.000 0.745 121 E HN 0.544 nan 8.360 nan 0.000 0.458 122 T N 1.091 115.718 114.554 0.123 0.000 2.777 122 T HA -0.087 4.264 4.350 0.001 0.000 0.266 122 T C 1.847 176.604 174.700 0.095 0.000 1.040 122 T CA 2.127 64.292 62.100 0.109 0.000 1.141 122 T CB -0.510 68.441 68.868 0.137 0.000 0.868 122 T HN 0.326 nan 8.240 nan 0.000 0.444 123 T N 2.093 116.699 114.554 0.087 0.000 2.746 123 T HA -0.041 4.310 4.350 0.001 0.000 0.267 123 T C 2.410 177.148 174.700 0.064 0.000 1.039 123 T CA 1.159 63.295 62.100 0.061 0.000 1.142 123 T CB -0.550 68.344 68.868 0.044 0.000 0.866 123 T HN 0.431 nan 8.240 nan 0.000 0.444 124 A N 1.337 124.195 122.820 0.065 0.000 1.902 124 A HA -0.003 4.317 4.320 0.001 0.000 0.217 124 A C 2.308 179.912 177.584 0.034 0.000 1.181 124 A CA 1.242 53.301 52.037 0.037 0.000 0.623 124 A CB -0.877 18.134 19.000 0.018 0.000 0.818 124 A HN 0.484 nan 8.150 nan 0.000 0.443 125 L N -0.773 120.469 121.223 0.031 0.000 2.046 125 L HA -0.174 4.167 4.340 0.001 0.000 0.208 125 L C 2.501 179.506 176.870 0.225 0.000 1.077 125 L CA 1.049 55.907 54.840 0.030 0.000 0.747 125 L CB -0.542 41.479 42.059 -0.063 0.000 0.896 125 L HN 0.353 nan 8.230 nan 0.000 0.432 126 L N -0.698 120.632 121.223 0.179 0.000 2.141 126 L HA -0.185 4.156 4.340 0.001 0.000 0.209 126 L C 2.463 179.379 176.870 0.077 0.000 1.094 126 L CA 0.856 55.778 54.840 0.137 0.000 0.763 126 L CB -0.337 41.762 42.059 0.067 0.000 0.908 126 L HN 0.267 nan 8.230 nan 0.000 0.437 127 L N -1.019 120.241 121.223 0.062 0.000 2.083 127 L HA -0.191 4.149 4.340 0.001 0.000 0.209 127 L C 2.686 179.583 176.870 0.044 0.000 1.083 127 L CA 1.000 55.861 54.840 0.036 0.000 0.752 127 L CB -0.471 41.604 42.059 0.027 0.000 0.899 127 L HN 0.201 nan 8.230 nan 0.000 0.433 128 S N 0.066 115.813 115.700 0.077 0.000 2.382 128 S HA -0.176 4.295 4.470 0.001 0.000 0.228 128 S C 1.779 176.448 174.600 0.115 0.000 1.027 128 S CA 1.254 59.510 58.200 0.093 0.000 0.991 128 S CB -0.267 62.996 63.200 0.104 0.000 0.823 128 S HN 0.257 nan 8.310 nan 0.000 0.469 129 L N 1.412 122.723 121.223 0.146 0.000 2.418 129 L HA 0.389 4.730 4.340 0.001 0.000 0.218 129 L C 0.947 177.787 176.870 -0.050 0.000 1.125 129 L CA 0.186 55.045 54.840 0.033 0.000 0.835 129 L CB -0.983 41.011 42.059 -0.110 0.000 0.953 129 L HN 0.167 nan 8.230 nan 0.000 0.454 130 A N -0.373 122.425 122.820 -0.036 0.000 2.498 130 A HA 0.008 4.329 4.320 0.001 0.000 0.239 130 A C 1.015 178.554 177.584 -0.076 0.000 1.068 130 A CA 0.367 52.358 52.037 -0.076 0.000 0.766 130 A CB -0.086 18.878 19.000 -0.059 0.000 1.003 130 A HN 0.464 nan 8.150 nan 0.000 0.497 131 D N 0.460 120.794 120.400 -0.110 0.000 2.162 131 D HA 0.001 4.641 4.640 0.001 0.000 0.203 131 D C 0.025 176.281 176.300 -0.072 0.000 0.967 131 D CA 1.508 55.453 54.000 -0.092 0.000 0.840 131 D CB 0.253 40.982 40.800 -0.119 0.000 0.972 131 D HN 0.558 nan 8.370 nan 0.000 0.482 132 T N 0.535 115.037 114.554 -0.087 0.000 2.916 132 T HA 0.404 4.755 4.350 0.001 0.000 0.298 132 T C -0.551 174.126 174.700 -0.037 0.000 1.031 132 T CA -0.568 61.502 62.100 -0.050 0.000 0.993 132 T CB 3.113 71.952 68.868 -0.048 0.000 1.045 132 T HN -0.329 nan 8.240 nan 0.000 0.454 133 V N 4.111 124.023 119.914 -0.004 0.000 2.409 133 V HA 0.526 4.647 4.120 0.001 0.000 0.291 133 V C -0.442 175.675 176.094 0.039 0.000 1.020 133 V CA -0.764 61.544 62.300 0.012 0.000 0.848 133 V CB 1.456 33.284 31.823 0.008 0.000 0.990 133 V HN 0.791 nan 8.190 nan 0.000 0.430 134 I N 5.512 126.119 120.570 0.062 0.000 2.330 134 I HA 0.386 4.557 4.170 0.001 0.000 0.286 134 I C 0.127 176.284 176.117 0.066 0.000 1.025 134 I CA -0.565 60.787 61.300 0.086 0.000 1.197 134 I CB 1.085 39.173 38.000 0.147 0.000 1.358 134 I HN 0.380 nan 8.210 nan 0.000 0.467 135 K N 6.795 127.222 120.400 0.045 0.000 2.285 135 K HA 0.354 4.675 4.320 0.001 0.000 0.286 135 K C -0.393 176.222 176.600 0.025 0.000 1.072 135 K CA -0.676 55.627 56.287 0.025 0.000 0.913 135 K CB 1.264 33.767 32.500 0.005 0.000 1.067 135 K HN 0.342 nan 8.250 nan 0.000 0.479 136 K N 2.864 123.281 120.400 0.027 0.000 2.110 136 K HA 0.356 4.677 4.320 0.001 0.000 0.263 136 K C 0.133 176.717 176.600 -0.027 0.000 0.975 136 K CA -0.551 55.756 56.287 0.032 0.000 0.895 136 K CB 1.666 34.206 32.500 0.067 0.000 1.060 136 K HN 0.375 nan 8.250 nan 0.000 0.448 137 K N 0.547 120.890 120.400 -0.095 0.000 2.221 137 K HA 0.672 4.993 4.320 0.001 0.000 0.243 137 K C -0.526 176.023 176.600 -0.085 0.000 0.968 137 K CA -0.823 55.327 56.287 -0.229 0.000 0.846 137 K CB 1.988 34.114 32.500 -0.623 0.000 1.141 137 K HN 0.673 nan 8.250 nan 0.000 0.434 138 A N 0.918 123.727 122.820 -0.019 0.000 2.344 138 A HA 0.582 4.902 4.320 0.001 0.000 0.307 138 A C -0.740 176.978 177.584 0.224 0.000 1.151 138 A CA -0.723 51.423 52.037 0.182 0.000 0.842 138 A CB 1.000 20.115 19.000 0.192 0.000 1.350 138 A HN 0.386 nan 8.150 nan 0.000 0.459 139 V N 0.385 120.479 119.914 0.299 0.000 2.555 139 V HA 0.170 4.291 4.120 0.001 0.000 0.286 139 V C 0.654 176.850 176.094 0.171 0.000 1.044 139 V CA -0.522 61.925 62.300 0.246 0.000 1.026 139 V CB 0.724 32.651 31.823 0.172 0.000 0.981 139 V HN 0.920 nan 8.190 nan 0.000 0.480 140 C N 5.871 125.256 119.300 0.141 0.000 2.648 140 C HA 0.085 4.546 4.460 0.001 0.000 0.415 140 C C 2.039 177.113 174.990 0.139 0.000 1.366 140 C CA -0.293 58.809 59.018 0.140 0.000 1.756 140 C CB -0.958 26.849 27.740 0.111 0.000 2.549 140 C HN 1.044 nan 8.230 nan 0.000 0.597 141 H N 3.818 122.933 119.070 0.075 0.000 2.456 141 H HA -0.096 4.460 4.556 0.001 0.000 0.296 141 H C 2.266 177.617 175.328 0.038 0.000 1.079 141 H CA 2.379 58.456 56.048 0.049 0.000 1.322 141 H CB 0.167 29.961 29.762 0.053 0.000 1.388 141 H HN 0.833 nan 8.280 nan 0.000 0.538 142 R N -0.027 120.568 120.500 0.157 0.000 2.087 142 R HA -0.036 4.305 4.340 0.001 0.000 0.216 142 R C 2.637 178.965 176.300 0.046 0.000 1.114 142 R CA 1.337 57.498 56.100 0.101 0.000 1.002 142 R CB -0.213 30.154 30.300 0.112 0.000 0.903 142 R HN 0.387 nan 8.270 nan 0.000 0.445 143 C N -1.682 117.650 119.300 0.053 0.000 2.912 143 C HA 0.544 5.005 4.460 0.001 0.000 0.274 143 C C 1.531 176.540 174.990 0.032 0.000 1.248 143 C CA -0.018 59.024 59.018 0.039 0.000 1.694 143 C CB 0.057 27.826 27.740 0.047 0.000 2.024 143 C HN 0.699 nan 8.230 nan 0.000 0.605 144 G N 0.921 109.742 108.800 0.035 0.000 2.184 144 G HA2 -0.193 3.768 3.960 0.001 0.000 0.264 144 G HA3 -0.193 3.768 3.960 0.001 0.000 0.264 144 G C -0.204 174.735 174.900 0.064 0.000 0.975 144 G CA 0.647 45.767 45.100 0.033 0.000 0.642 144 G HN 0.650 nan 8.290 nan 0.000 0.536 145 E N -0.733 119.514 120.200 0.079 0.000 2.373 145 E HA 0.294 4.645 4.350 0.001 0.000 0.263 145 E C -0.142 176.561 176.600 0.171 0.000 1.073 145 E CA -0.849 55.614 56.400 0.105 0.000 0.894 145 E CB 0.540 30.287 29.700 0.079 0.000 1.008 145 E HN 0.211 nan 8.360 nan 0.000 0.420 146 Y N 4.058 124.376 120.300 0.030 0.000 2.623 146 Y HA 0.051 4.602 4.550 0.001 0.000 0.341 146 Y C 0.219 176.142 175.900 0.037 0.000 1.292 146 Y CA -0.428 57.693 58.100 0.035 0.000 1.840 146 Y CB -0.871 37.607 38.460 0.030 0.000 1.865 146 Y HN 0.348 nan 8.280 nan 0.000 0.440 147 N N 1.203 119.871 118.700 -0.053 0.000 2.193 147 N HA 0.170 4.911 4.740 0.001 0.000 0.236 147 N C -0.666 174.807 175.510 -0.061 0.000 1.347 147 N CA 0.054 53.050 53.050 -0.091 0.000 0.812 147 N CB -0.375 38.103 38.487 -0.015 0.000 1.297 147 N HN 0.242 nan 8.380 nan 0.000 0.499 148 A N 0.572 123.367 122.820 -0.042 0.000 2.404 148 A HA 0.517 4.837 4.320 0.001 0.000 0.273 148 A C 1.074 178.643 177.584 -0.025 0.000 1.144 148 A CA 0.283 52.329 52.037 0.014 0.000 0.806 148 A CB 0.148 19.200 19.000 0.086 0.000 1.080 148 A HN 0.412 nan 8.150 nan 0.000 0.509 149 T N 0.353 114.897 114.554 -0.016 0.000 3.043 149 T HA 0.452 4.803 4.350 0.001 0.000 0.272 149 T C 0.221 174.904 174.700 -0.028 0.000 0.990 149 T CA 0.022 62.101 62.100 -0.035 0.000 0.897 149 T CB -0.479 68.357 68.868 -0.052 0.000 1.111 149 T HN 0.378 nan 8.240 nan 0.000 0.529 150 L N 0.951 122.176 121.223 0.003 0.000 2.309 150 L HA 0.689 5.030 4.340 0.001 0.000 0.261 150 L C -0.669 176.264 176.870 0.106 0.000 1.021 150 L CA -1.085 53.759 54.840 0.006 0.000 0.823 150 L CB 2.435 44.447 42.059 -0.078 0.000 1.366 150 L HN -0.043 nan 8.230 nan 0.000 0.423 151 T N 1.998 116.640 114.554 0.146 0.000 2.807 151 T HA 0.583 4.934 4.350 0.001 0.000 0.279 151 T C -0.869 174.057 174.700 0.377 0.000 0.993 151 T CA -0.362 61.862 62.100 0.207 0.000 0.970 151 T CB 1.904 70.829 68.868 0.095 0.000 0.950 151 T HN 0.245 nan 8.240 nan 0.000 0.441 152 L N 2.852 124.273 121.223 0.329 0.000 2.322 152 L HA 0.587 4.927 4.340 0.001 0.000 0.281 152 L C -0.197 176.780 176.870 0.178 0.000 1.014 152 L CA -0.612 54.373 54.840 0.241 0.000 0.815 152 L CB 1.313 43.402 42.059 0.051 0.000 1.247 152 L HN 0.468 nan 8.230 nan 0.000 0.421 153 K N 3.470 123.919 120.400 0.082 0.000 2.258 153 K HA 0.373 4.694 4.320 0.001 0.000 0.284 153 K C 0.400 176.869 176.600 -0.217 0.000 1.051 153 K CA -0.148 56.004 56.287 -0.224 0.000 0.923 153 K CB 0.992 33.103 32.500 -0.648 0.000 1.046 153 K HN 0.633 nan 8.250 nan 0.000 0.474 154 V N 0.485 120.252 119.914 -0.245 0.000 3.605 154 V HA 0.502 4.623 4.120 0.001 0.000 0.284 154 V C 0.086 176.076 176.094 -0.174 0.000 1.386 154 V CA 0.253 62.447 62.300 -0.175 0.000 1.053 154 V CB 0.123 31.857 31.823 -0.148 0.000 0.857 154 V HN 0.631 nan 8.190 nan 0.000 0.436 155 A N -0.951 121.729 122.820 -0.234 0.000 2.602 155 A HA 0.891 5.212 4.320 0.001 0.000 0.290 155 A C 0.261 177.716 177.584 -0.213 0.000 1.114 155 A CA -0.012 51.916 52.037 -0.182 0.000 0.683 155 A CB 0.786 19.698 19.000 -0.146 0.000 1.281 155 A HN 1.988 nan 8.150 nan 0.000 0.416 156 G N -1.218 107.498 108.800 -0.140 0.000 2.760 156 G HA2 0.422 4.383 3.960 0.001 0.000 0.246 156 G HA3 0.422 4.383 3.960 0.001 0.000 0.246 156 G C 0.612 175.455 174.900 -0.095 0.000 1.359 156 G CA 0.105 45.135 45.100 -0.117 0.000 0.861 156 G HN 2.224 nan 8.290 nan 0.000 0.541 157 G N -1.768 106.998 108.800 -0.058 0.000 2.494 157 G HA2 0.514 4.474 3.960 0.001 0.000 0.270 157 G HA3 0.514 4.474 3.960 0.001 0.000 0.270 157 G C 0.694 175.586 174.900 -0.014 0.000 1.423 157 G CA 0.606 45.691 45.100 -0.025 0.000 1.055 157 G HN 0.656 nan 8.290 nan 0.000 0.536 158 E N -0.025 120.203 120.200 0.047 0.000 2.502 158 E HA 0.029 4.379 4.350 0.001 0.000 0.194 158 E C 0.353 177.101 176.600 0.246 0.000 1.062 158 E CA 0.077 56.562 56.400 0.142 0.000 0.867 158 E CB 0.026 29.798 29.700 0.120 0.000 0.888 158 E HN 0.438 nan 8.360 nan 0.000 0.510 159 E N 0.937 121.240 120.200 0.170 0.000 2.502 159 E HA -0.082 4.269 4.350 0.001 0.000 0.261 159 E C 0.702 177.518 176.600 0.360 0.000 0.974 159 E CA 0.368 56.887 56.400 0.198 0.000 0.936 159 E CB 0.425 30.204 29.700 0.131 0.000 0.926 159 E HN 0.110 nan 8.360 nan 0.000 0.459 160 E N 1.754 122.117 120.200 0.271 0.000 2.371 160 E HA 0.001 4.352 4.350 0.001 0.000 0.194 160 E C -0.013 176.802 176.600 0.358 0.000 1.012 160 E CA 0.292 56.857 56.400 0.275 0.000 0.860 160 E CB 0.363 30.070 29.700 0.011 0.000 0.811 160 E HN 0.346 nan 8.360 nan 0.000 0.502 161 I N 1.906 122.653 120.570 0.296 0.000 2.359 161 I HA 0.265 4.436 4.170 0.001 0.000 0.284 161 I C -0.645 175.601 176.117 0.216 0.000 1.018 161 I CA -0.407 61.078 61.300 0.308 0.000 1.173 161 I CB 0.991 39.109 38.000 0.197 0.000 1.326 161 I HN -0.148 nan 8.210 nan 0.000 0.462 162 D N 5.879 126.446 120.400 0.278 0.000 2.333 162 D HA 0.160 4.801 4.640 0.001 0.000 0.225 162 D C -0.909 175.573 176.300 0.302 0.000 1.345 162 D CA -0.149 53.987 54.000 0.227 0.000 0.971 162 D CB 1.732 42.667 40.800 0.224 0.000 1.451 162 D HN 0.048 nan 8.370 nan 0.000 0.561 163 V N 2.413 122.427 119.914 0.167 0.000 2.740 163 V HA 0.729 4.850 4.120 0.001 0.000 0.303 163 V C 1.343 177.583 176.094 0.244 0.000 1.054 163 V CA 1.087 63.498 62.300 0.184 0.000 1.106 163 V CB 0.900 32.750 31.823 0.046 0.000 0.957 163 V HN 0.754 nan 8.190 nan 0.000 0.486 164 G N 2.583 111.570 108.800 0.312 0.000 2.322 164 G HA2 0.593 4.553 3.960 0.001 0.000 0.295 164 G HA3 0.593 4.553 3.960 0.001 0.000 0.295 164 G C -0.468 174.664 174.900 0.386 0.000 1.369 164 G CA 0.035 45.322 45.100 0.311 0.000 0.821 164 G HN 1.003 nan 8.290 nan 0.000 0.536 165 G N -1.842 107.169 108.800 0.352 0.000 3.302 165 G HA2 0.465 4.425 3.960 0.001 0.000 0.170 165 G HA3 0.465 4.425 3.960 0.001 0.000 0.170 165 G C 0.576 175.705 174.900 0.382 0.000 1.119 165 G CA 0.239 45.592 45.100 0.422 0.000 0.826 165 G HN 0.595 nan 8.290 nan 0.000 0.646 166 Q N 0.449 120.401 119.800 0.254 0.000 2.437 166 Q HA -0.079 4.262 4.340 0.001 0.000 0.210 166 Q C 2.105 178.138 176.000 0.056 0.000 0.972 166 Q CA 1.171 57.037 55.803 0.104 0.000 0.903 166 Q CB 0.124 28.821 28.738 -0.068 0.000 0.967 166 Q HN 0.705 nan 8.270 nan 0.000 0.486 167 E N 1.039 121.276 120.200 0.061 0.000 2.347 167 E HA -0.164 4.187 4.350 0.001 0.000 0.196 167 E C 1.307 177.876 176.600 -0.051 0.000 1.008 167 E CA 1.057 57.461 56.400 0.006 0.000 0.852 167 E CB 0.139 29.847 29.700 0.014 0.000 0.783 167 E HN 0.224 nan 8.360 nan 0.000 0.505 168 K N -1.235 119.126 120.400 -0.065 0.000 2.474 168 K HA 0.136 4.457 4.320 0.001 0.000 0.202 168 K C -0.547 175.777 176.600 -0.459 0.000 1.248 168 K CA -0.017 56.085 56.287 -0.307 0.000 0.946 168 K CB 0.756 33.006 32.500 -0.415 0.000 1.102 168 K HN -0.059 nan 8.250 nan 0.000 0.541 169 Y N 0.946 121.279 120.300 0.054 0.000 2.477 169 Y HA 0.413 4.963 4.550 0.001 0.000 0.347 169 Y C -0.332 175.661 175.900 0.156 0.000 0.981 169 Y CA -1.322 56.824 58.100 0.077 0.000 1.033 169 Y CB 1.647 40.161 38.460 0.089 0.000 1.245 169 Y HN -0.036 nan 8.280 nan 0.000 0.455 170 I N -0.123 120.603 120.570 0.261 0.000 2.785 170 I HA 1.018 5.189 4.170 0.001 0.000 0.302 170 I C -0.814 175.473 176.117 0.282 0.000 1.069 170 I CA -1.325 60.090 61.300 0.192 0.000 1.045 170 I CB 2.238 40.104 38.000 -0.223 0.000 1.236 170 I HN 0.620 nan 8.210 nan 0.000 0.429 171 A N 4.531 127.558 122.820 0.346 0.000 2.301 171 A HA 0.784 5.105 4.320 0.001 0.000 0.298 171 A C -0.205 177.515 177.584 0.226 0.000 1.185 171 A CA -0.395 51.806 52.037 0.272 0.000 0.830 171 A CB 0.824 20.013 19.000 0.315 0.000 1.112 171 A HN 1.134 nan 8.150 nan 0.000 0.508 172 V N -0.118 119.912 119.914 0.194 0.000 3.114 172 V HA 0.683 4.804 4.120 0.001 0.000 0.308 172 V C 0.292 176.471 176.094 0.141 0.000 1.168 172 V CA -0.974 61.436 62.300 0.182 0.000 1.015 172 V CB 0.472 32.420 31.823 0.208 0.000 1.050 172 V HN 1.491 nan 8.190 nan 0.000 0.433 173 C N 1.978 121.348 119.300 0.116 0.000 2.563 173 C HA 0.571 5.032 4.460 0.001 0.000 0.358 173 C C 1.994 177.041 174.990 0.095 0.000 1.336 173 C CA 0.084 59.148 59.018 0.076 0.000 2.454 173 C CB 0.468 28.242 27.740 0.056 0.000 2.448 173 C HN 1.212 nan 8.230 nan 0.000 0.670 174 R N 0.494 121.021 120.500 0.046 0.000 2.091 174 R HA -0.129 4.212 4.340 0.001 0.000 0.238 174 R C 1.606 177.964 176.300 0.097 0.000 1.136 174 R CA 2.410 58.533 56.100 0.038 0.000 0.959 174 R CB -0.401 29.890 30.300 -0.016 0.000 0.856 174 R HN 0.854 nan 8.270 nan 0.000 0.437 175 D N -0.007 120.438 120.400 0.075 0.000 2.117 175 D HA -0.152 4.489 4.640 0.001 0.000 0.197 175 D C 1.952 178.310 176.300 0.097 0.000 0.987 175 D CA 1.327 55.373 54.000 0.076 0.000 0.829 175 D CB -0.483 40.349 40.800 0.052 0.000 0.961 175 D HN 0.328 nan 8.370 nan 0.000 0.460 176 C N 0.233 119.596 119.300 0.106 0.000 2.425 176 C HA -0.145 4.315 4.460 0.001 0.000 0.277 176 C C 2.521 177.593 174.990 0.136 0.000 1.280 176 C CA -0.009 59.073 59.018 0.107 0.000 1.744 176 C CB -1.198 26.606 27.740 0.107 0.000 1.989 176 C HN 0.377 nan 8.230 nan 0.000 0.491 177 Y N 2.574 122.899 120.300 0.041 0.000 2.128 177 Y HA -0.202 4.349 4.550 0.001 0.000 0.284 177 Y C 2.366 178.285 175.900 0.032 0.000 1.154 177 Y CA 1.988 60.113 58.100 0.041 0.000 1.149 177 Y CB -0.360 38.123 38.460 0.039 0.000 0.976 177 Y HN 0.331 nan 8.280 nan 0.000 0.505 178 N N -0.765 118.102 118.700 0.278 0.000 2.244 178 N HA -0.130 4.611 4.740 0.001 0.000 0.183 178 N C 1.718 177.269 175.510 0.068 0.000 1.016 178 N CA 1.730 54.886 53.050 0.176 0.000 0.866 178 N CB -0.620 37.955 38.487 0.146 0.000 0.980 178 N HN 0.379 nan 8.380 nan 0.000 0.430 179 T N 1.868 116.457 114.554 0.058 0.000 2.708 179 T HA 0.014 4.365 4.350 0.001 0.000 0.266 179 T C 2.134 176.833 174.700 -0.001 0.000 1.037 179 T CA 0.711 62.828 62.100 0.029 0.000 1.146 179 T CB -0.214 68.676 68.868 0.036 0.000 0.865 179 T HN 0.132 nan 8.240 nan 0.000 0.435 180 L N -0.102 121.107 121.223 -0.024 0.000 2.141 180 L HA 0.008 4.348 4.340 0.001 0.000 0.209 180 L C 1.566 178.375 176.870 -0.100 0.000 1.094 180 L CA 0.725 55.528 54.840 -0.062 0.000 0.763 180 L CB -0.371 41.642 42.059 -0.077 0.000 0.908 180 L HN 0.075 nan 8.230 nan 0.000 0.437 181 K N 0.000 120.317 120.400 -0.138 0.000 2.780 181 K HA 0.000 4.321 4.320 0.001 0.000 0.191 181 K CA 0.000 56.210 56.287 -0.128 0.000 0.838 181 K CB 0.000 32.401 32.500 -0.165 0.000 1.064 181 K HN 0.000 nan 8.250 nan 0.000 0.543