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 3n0v_1_B DATA FIRST_RESID 6 DATA SEQUENCE DTWILTADCP SXLGTVDVVT RYLFEQRCYV TEHHSFDDRQ SGRFFIRVEF DATA SEQUENCE RQPDDFDEAG FRAGLAERSE AFGXAFELTA PNHRPKVVIX VSKADHCLND DATA SEQUENCE LLYRQRIGQL GXDVVAVVSN HPDLEPLAHW HKIPYYHFAL DPKDKPGQER DATA SEQUENCE KVLQVIEETG AELVILARYX QVLSPELCRR LDGWAINIHH SLLXXFKGAK DATA SEQUENCE PYHQAYNKGV KXVGATAHYI NNDLDEGPII AQGVEVVDHS HYPEDLIAKG DATA SEQUENCE RDIECLTLAR AVGYHIERRV FLNANRTVVL 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 6 D HA 0.000 nan 4.640 nan 0.000 0.175 6 D C 0.000 176.257 176.300 -0.072 0.000 2.045 6 D CA 0.000 53.961 54.000 -0.065 0.000 0.868 6 D CB 0.000 40.782 40.800 -0.031 0.000 0.688 7 T N -2.476 112.015 114.554 -0.106 0.000 2.885 7 T HA 0.649 4.999 4.350 0.001 0.000 0.285 7 T C -0.483 174.067 174.700 -0.250 0.000 1.019 7 T CA -0.618 61.414 62.100 -0.114 0.000 1.010 7 T CB 1.560 70.399 68.868 -0.049 0.000 1.022 7 T HN 0.051 nan 8.240 nan 0.000 0.466 8 W N 1.473 122.414 121.300 -0.598 0.000 2.215 8 W HA 0.632 5.293 4.660 0.001 0.000 0.342 8 W C 0.018 176.235 176.519 -0.503 0.000 1.237 8 W CA -1.065 55.870 57.345 -0.683 0.000 1.283 8 W CB 0.501 29.191 29.460 -1.283 0.000 1.131 8 W HN 0.570 nan 8.180 nan 0.000 0.606 9 I N 3.371 123.937 120.570 -0.006 0.000 2.436 9 I HA 0.306 4.477 4.170 0.001 0.000 0.289 9 I C -1.029 175.231 176.117 0.238 0.000 1.010 9 I CA -1.115 60.240 61.300 0.092 0.000 1.098 9 I CB 1.289 39.325 38.000 0.060 0.000 1.266 9 I HN 0.039 nan 8.210 nan 0.000 0.434 10 L N 7.007 128.421 121.223 0.319 0.000 2.356 10 L HA 0.639 4.980 4.340 0.001 0.000 0.277 10 L C -0.094 176.964 176.870 0.313 0.000 0.996 10 L CA 0.132 55.203 54.840 0.385 0.000 0.822 10 L CB 1.884 44.241 42.059 0.497 0.000 1.256 10 L HN 0.706 nan 8.230 nan 0.000 0.413 11 T N 2.350 117.098 114.554 0.324 0.000 2.856 11 T HA 0.952 5.303 4.350 0.001 0.000 0.283 11 T C -0.431 174.515 174.700 0.411 0.000 1.008 11 T CA -0.362 61.967 62.100 0.381 0.000 0.997 11 T CB 1.747 70.796 68.868 0.300 0.000 0.992 11 T HN 0.943 nan 8.240 nan 0.000 0.454 12 A N 2.007 125.063 122.820 0.394 0.000 2.414 12 A HA 0.750 5.071 4.320 0.001 0.000 0.306 12 A C -1.357 176.359 177.584 0.221 0.000 1.054 12 A CA -0.737 51.486 52.037 0.311 0.000 0.724 12 A CB 1.820 20.966 19.000 0.243 0.000 1.267 12 A HN 0.891 nan 8.150 nan 0.000 0.418 13 D N 0.541 121.052 120.400 0.185 0.000 2.788 13 D HA 0.575 5.216 4.640 0.001 0.000 0.247 13 D C -0.841 175.466 176.300 0.012 0.000 1.236 13 D CA -0.034 53.970 54.000 0.007 0.000 0.898 13 D CB 1.476 42.397 40.800 0.201 0.000 1.401 13 D HN 1.085 nan 8.370 nan 0.000 0.549 14 C N 1.957 121.229 119.300 -0.046 0.000 3.311 14 C HA 0.783 5.244 4.460 0.001 0.000 0.325 14 C C -2.801 172.188 174.990 -0.003 0.000 1.352 14 C CA -1.803 57.236 59.018 0.035 0.000 1.308 14 C CB 1.233 29.052 27.740 0.131 0.000 1.619 14 C HN 0.400 nan 8.230 nan 0.000 0.469 15 P HA 0.209 nan 4.420 nan 0.000 0.266 15 P C 0.155 177.471 177.300 0.027 0.000 1.193 15 P CA 0.658 63.764 63.100 0.010 0.000 0.770 15 P CB 0.480 32.189 31.700 0.014 0.000 0.836 19 G N 1.848 110.622 108.800 -0.043 0.000 2.138 19 G HA2 -0.264 3.697 3.960 0.001 0.000 0.193 19 G HA3 -0.264 3.697 3.960 0.001 0.000 0.193 19 G C 0.578 175.384 174.900 -0.156 0.000 0.998 19 G CA 0.806 45.888 45.100 -0.029 0.000 0.668 19 G HN 1.164 nan 8.290 nan 0.000 0.516 20 T N -2.329 112.031 114.554 -0.324 0.000 2.942 20 T HA 0.104 4.455 4.350 0.001 0.000 0.265 20 T C 2.351 176.656 174.700 -0.658 0.000 1.062 20 T CA 1.937 63.651 62.100 -0.644 0.000 1.139 20 T CB -0.134 68.208 68.868 -0.876 0.000 0.883 20 T HN 0.602 nan 8.240 nan 0.000 0.468 21 V N 2.203 121.790 119.914 -0.546 0.000 2.307 21 V HA -0.118 4.003 4.120 0.001 0.000 0.245 21 V C 2.519 178.545 176.094 -0.113 0.000 1.045 21 V CA 2.014 64.203 62.300 -0.185 0.000 1.024 21 V CB -1.129 30.676 31.823 -0.030 0.000 0.651 21 V HN 0.481 nan 8.190 nan 0.000 0.449 22 D N 0.870 121.183 120.400 -0.146 0.000 2.149 22 D HA -0.209 4.432 4.640 0.001 0.000 0.194 22 D C 2.068 178.296 176.300 -0.120 0.000 1.001 22 D CA 2.083 56.020 54.000 -0.104 0.000 0.849 22 D CB -0.120 40.630 40.800 -0.084 0.000 0.939 22 D HN 0.386 nan 8.370 nan 0.000 0.449 23 V N -1.648 118.110 119.914 -0.261 0.000 2.332 23 V HA -0.197 3.924 4.120 0.001 0.000 0.248 23 V C 2.255 178.244 176.094 -0.175 0.000 1.055 23 V CA 1.717 63.831 62.300 -0.309 0.000 1.038 23 V CB -0.990 30.390 31.823 -0.738 0.000 0.651 23 V HN 0.167 nan 8.190 nan 0.000 0.450 24 V N 0.756 120.593 119.914 -0.129 0.000 2.302 24 V HA -0.162 3.959 4.120 0.001 0.000 0.243 24 V C 2.795 178.935 176.094 0.077 0.000 1.036 24 V CA 2.544 64.836 62.300 -0.013 0.000 1.020 24 V CB -1.032 30.818 31.823 0.046 0.000 0.657 24 V HN 0.614 nan 8.190 nan 0.000 0.453 25 T N -0.191 114.414 114.554 0.085 0.000 2.777 25 T HA -0.180 4.171 4.350 0.001 0.000 0.266 25 T C 2.122 176.870 174.700 0.079 0.000 1.040 25 T CA 1.577 63.737 62.100 0.099 0.000 1.141 25 T CB -0.234 68.680 68.868 0.076 0.000 0.868 25 T HN 0.197 nan 8.240 nan 0.000 0.444 26 R N 0.453 120.990 120.500 0.062 0.000 2.081 26 R HA -0.052 4.288 4.340 0.001 0.000 0.235 26 R C 2.034 178.414 176.300 0.133 0.000 1.131 26 R CA 1.374 57.537 56.100 0.106 0.000 0.960 26 R CB -1.222 29.117 30.300 0.066 0.000 0.856 26 R HN 0.488 nan 8.270 nan 0.000 0.436 27 Y N 0.581 120.856 120.300 -0.042 0.000 2.097 27 Y HA -0.181 4.370 4.550 0.001 0.000 0.282 27 Y C 1.861 177.722 175.900 -0.065 0.000 1.152 27 Y CA 2.053 60.094 58.100 -0.098 0.000 1.136 27 Y CB -0.461 37.875 38.460 -0.206 0.000 0.975 27 Y HN 0.057 nan 8.280 nan 0.000 0.498 28 L N -1.251 119.952 121.223 -0.034 0.000 2.043 28 L HA -0.271 4.070 4.340 0.001 0.000 0.212 28 L C 2.375 179.170 176.870 -0.125 0.000 1.075 28 L CA 1.775 56.541 54.840 -0.123 0.000 0.752 28 L CB -0.824 41.196 42.059 -0.065 0.000 0.891 28 L HN 0.301 nan 8.230 nan 0.000 0.432 29 F N 1.002 120.855 119.950 -0.161 0.000 2.102 29 F HA -0.197 4.331 4.527 0.002 0.000 0.298 29 F C 2.403 178.115 175.800 -0.146 0.000 1.105 29 F CA 1.658 59.575 58.000 -0.138 0.000 1.239 29 F CB -0.260 38.680 39.000 -0.099 0.000 0.991 29 F HN 0.055 nan 8.300 nan 0.000 0.474 30 E N -0.594 119.418 120.200 -0.313 0.000 2.153 30 E HA -0.213 4.138 4.350 0.001 0.000 0.194 30 E C 1.741 178.107 176.600 -0.390 0.000 0.988 30 E CA 1.056 57.222 56.400 -0.391 0.000 0.811 30 E CB -0.163 29.402 29.700 -0.224 0.000 0.746 30 E HN 0.473 nan 8.360 nan 0.000 0.466 31 Q N 0.078 119.632 119.800 -0.410 0.000 2.320 31 Q HA 0.096 4.437 4.340 0.001 0.000 0.201 31 Q C -0.165 175.699 176.000 -0.227 0.000 0.910 31 Q CA 0.028 55.648 55.803 -0.305 0.000 0.946 31 Q CB 0.419 28.972 28.738 -0.308 0.000 1.062 31 Q HN 0.221 nan 8.270 nan 0.000 0.503 32 R N -0.757 119.581 120.500 -0.271 0.000 3.516 32 R HA -0.160 4.181 4.340 0.001 0.000 0.271 32 R C -0.741 175.461 176.300 -0.164 0.000 1.098 32 R CA 0.367 56.350 56.100 -0.196 0.000 0.732 32 R CB -2.740 27.474 30.300 -0.144 0.000 1.152 32 R HN 0.190 nan 8.270 nan 0.000 0.455 33 C N 1.161 120.310 119.300 -0.251 0.000 2.303 33 C HA 0.182 4.643 4.460 0.001 0.000 0.341 33 C C 0.567 175.500 174.990 -0.095 0.000 1.244 33 C CA -0.800 58.011 59.018 -0.345 0.000 1.765 33 C CB -0.575 26.590 27.740 -0.959 0.000 2.379 33 C HN 0.318 nan 8.230 nan 0.000 0.530 34 Y N 3.923 124.205 120.300 -0.030 0.000 2.486 34 Y HA 0.370 4.920 4.550 0.001 0.000 0.348 34 Y C 0.208 176.182 175.900 0.125 0.000 1.000 34 Y CA 0.156 58.285 58.100 0.048 0.000 1.253 34 Y CB 0.415 38.902 38.460 0.046 0.000 1.140 34 Y HN 0.547 nan 8.280 nan 0.000 0.526 35 V N 6.947 126.795 119.914 -0.110 0.000 2.508 35 V HA 0.046 4.167 4.120 0.001 0.000 0.281 35 V C 0.979 177.098 176.094 0.041 0.000 1.041 35 V CA 0.776 63.107 62.300 0.051 0.000 1.016 35 V CB 0.928 32.770 31.823 0.032 0.000 0.984 35 V HN 0.969 nan 8.190 nan 0.000 0.478 36 T N 0.924 115.592 114.554 0.191 0.000 3.034 36 T HA 0.228 4.579 4.350 0.001 0.000 0.248 36 T C 0.331 175.102 174.700 0.118 0.000 1.040 36 T CA 0.375 62.589 62.100 0.190 0.000 1.107 36 T CB 0.188 69.181 68.868 0.208 0.000 0.932 36 T HN 0.828 nan 8.240 nan 0.000 0.474 37 E N -0.358 119.909 120.200 0.112 0.000 2.416 37 E HA 0.403 4.754 4.350 0.001 0.000 0.280 37 E C -1.822 174.810 176.600 0.053 0.000 1.055 37 E CA -1.100 55.330 56.400 0.050 0.000 0.825 37 E CB 1.112 30.829 29.700 0.028 0.000 1.312 37 E HN 0.191 nan 8.360 nan 0.000 0.452 38 H N 0.892 119.819 119.070 -0.240 0.000 3.017 38 H HA 0.322 4.878 4.556 0.001 0.000 0.340 38 H C -1.616 173.471 175.328 -0.402 0.000 1.014 38 H CA -0.423 55.524 56.048 -0.167 0.000 1.341 38 H CB 1.167 30.875 29.762 -0.090 0.000 1.739 38 H HN 0.572 nan 8.280 nan 0.000 0.506 39 H N 2.370 121.483 119.070 0.072 0.000 2.679 39 H HA 0.363 4.920 4.556 0.001 0.000 0.360 39 H C -0.503 174.839 175.328 0.023 0.000 1.105 39 H CA -0.458 55.643 56.048 0.089 0.000 1.196 39 H CB 2.326 32.126 29.762 0.063 0.000 1.636 39 H HN 0.641 nan 8.280 nan 0.000 0.531 40 S N 2.568 118.382 115.700 0.190 0.000 2.607 40 S HA 0.717 5.188 4.470 0.001 0.000 0.273 40 S C -1.654 173.045 174.600 0.164 0.000 1.148 40 S CA -0.810 57.421 58.200 0.053 0.000 0.833 40 S CB 2.639 65.904 63.200 0.109 0.000 1.130 40 S HN 0.398 nan 8.310 nan 0.000 0.470 41 F N 1.272 121.141 119.950 -0.135 0.000 2.604 41 F HA 0.581 5.109 4.527 0.001 0.000 0.316 41 F C -1.806 174.031 175.800 0.062 0.000 1.136 41 F CA -0.586 57.407 58.000 -0.011 0.000 0.989 41 F CB 1.869 40.842 39.000 -0.045 0.000 1.258 41 F HN 0.804 nan 8.300 nan 0.000 0.451 42 D N 4.324 124.402 120.400 -0.537 0.000 2.441 42 D HA 0.156 4.796 4.640 0.001 0.000 0.231 42 D C -1.243 174.607 176.300 -0.750 0.000 1.073 42 D CA -0.243 53.546 54.000 -0.352 0.000 0.850 42 D CB 0.677 41.453 40.800 -0.040 0.000 1.062 42 D HN 0.429 nan 8.370 nan 0.000 0.524 43 D N 2.599 122.674 120.400 -0.541 0.000 2.338 43 D HA 0.028 4.669 4.640 0.001 0.000 0.255 43 D C 1.268 177.507 176.300 -0.102 0.000 1.237 43 D CA -0.201 53.618 54.000 -0.301 0.000 0.883 43 D CB 0.757 41.653 40.800 0.161 0.000 1.087 43 D HN 0.575 nan 8.370 nan 0.000 0.485 44 R N 2.813 123.262 120.500 -0.084 0.000 2.236 44 R HA -0.022 4.319 4.340 0.001 0.000 0.208 44 R C 1.284 177.594 176.300 0.017 0.000 1.036 44 R CA 0.774 56.859 56.100 -0.026 0.000 1.001 44 R CB 0.057 30.345 30.300 -0.019 0.000 0.896 44 R HN 0.361 nan 8.270 nan 0.000 0.464 45 Q N 0.881 120.709 119.800 0.046 0.000 2.123 45 Q HA -0.016 4.324 4.340 0.001 0.000 0.196 45 Q C 2.020 178.060 176.000 0.067 0.000 0.958 45 Q CA 1.766 57.605 55.803 0.060 0.000 0.841 45 Q CB 0.325 29.110 28.738 0.078 0.000 0.915 45 Q HN 0.547 nan 8.270 nan 0.000 0.455 46 S N -1.150 114.606 115.700 0.092 0.000 2.524 46 S HA 0.178 4.649 4.470 0.001 0.000 0.216 46 S C 1.366 176.013 174.600 0.077 0.000 0.987 46 S CA 0.591 58.854 58.200 0.104 0.000 0.909 46 S CB 0.455 63.755 63.200 0.167 0.000 0.781 46 S HN 0.464 nan 8.310 nan 0.000 0.521 47 G N 1.821 110.651 108.800 0.051 0.000 2.176 47 G HA2 -0.207 3.754 3.960 0.001 0.000 0.252 47 G HA3 -0.207 3.754 3.960 0.001 0.000 0.252 47 G C -0.123 174.781 174.900 0.006 0.000 1.024 47 G CA -0.045 45.068 45.100 0.022 0.000 0.755 47 G HN 0.521 nan 8.290 nan 0.000 0.507 48 R N -0.877 119.625 120.500 0.003 0.000 2.711 48 R HA 0.729 5.070 4.340 0.001 0.000 0.284 48 R C -0.831 175.318 176.300 -0.252 0.000 0.968 48 R CA -1.148 54.863 56.100 -0.149 0.000 0.924 48 R CB 1.560 31.761 30.300 -0.165 0.000 1.162 48 R HN 0.309 nan 8.270 nan 0.000 0.465 49 F N 2.078 121.680 119.950 -0.579 0.000 2.508 49 F HA 0.640 5.168 4.527 0.001 0.000 0.325 49 F C -1.464 173.871 175.800 -0.774 0.000 1.090 49 F CA -1.045 56.684 58.000 -0.453 0.000 0.945 49 F CB 1.084 39.945 39.000 -0.233 0.000 1.156 49 F HN 0.374 nan 8.300 nan 0.000 0.463 50 F N 6.981 126.269 119.950 -1.103 0.000 2.556 50 F HA 0.638 5.166 4.527 0.001 0.000 0.314 50 F C -0.760 174.302 175.800 -1.229 0.000 1.106 50 F CA -0.910 56.454 58.000 -1.059 0.000 0.911 50 F CB 2.020 40.446 39.000 -0.955 0.000 1.190 50 F HN 0.469 nan 8.300 nan 0.000 0.448 51 I N 2.855 123.044 120.570 -0.636 0.000 2.656 51 I HA 0.537 4.708 4.170 0.001 0.000 0.292 51 I C -1.476 174.652 176.117 0.019 0.000 1.144 51 I CA -0.659 60.458 61.300 -0.304 0.000 1.038 51 I CB 1.985 39.907 38.000 -0.130 0.000 1.244 51 I HN 0.713 nan 8.210 nan 0.000 0.420 52 R N 6.745 127.284 120.500 0.065 0.000 2.476 52 R HA 0.755 5.096 4.340 0.001 0.000 0.305 52 R C -2.164 174.176 176.300 0.066 0.000 0.965 52 R CA -0.508 55.710 56.100 0.196 0.000 0.867 52 R CB 1.951 32.432 30.300 0.300 0.000 1.176 52 R HN 0.478 nan 8.270 nan 0.000 0.447 53 V N 3.585 123.563 119.914 0.107 0.000 2.588 53 V HA 0.384 4.505 4.120 0.001 0.000 0.304 53 V C -0.516 175.706 176.094 0.213 0.000 1.042 53 V CA -0.871 61.492 62.300 0.105 0.000 0.877 53 V CB 1.988 33.886 31.823 0.127 0.000 0.996 53 V HN 0.789 nan 8.190 nan 0.000 0.425 54 E N 3.937 124.253 120.200 0.194 0.000 2.191 54 E HA 0.740 5.091 4.350 0.001 0.000 0.274 54 E C -1.361 175.397 176.600 0.265 0.000 0.948 54 E CA -0.436 56.061 56.400 0.162 0.000 0.802 54 E CB 2.507 32.274 29.700 0.112 0.000 1.137 54 E HN 0.601 nan 8.360 nan 0.000 0.397 55 F N -1.038 118.987 119.950 0.126 0.000 2.686 55 F HA 0.573 5.100 4.527 0.001 0.000 0.311 55 F C -1.153 174.712 175.800 0.108 0.000 1.128 55 F CA -1.312 56.749 58.000 0.102 0.000 0.946 55 F CB 1.098 40.114 39.000 0.027 0.000 1.336 55 F HN 0.132 nan 8.300 nan 0.000 0.457 56 R N 2.036 122.745 120.500 0.349 0.000 2.346 56 R HA 0.341 4.682 4.340 0.001 0.000 0.311 56 R C -0.628 175.789 176.300 0.195 0.000 0.983 56 R CA -0.955 55.257 56.100 0.187 0.000 0.880 56 R CB 1.661 32.032 30.300 0.118 0.000 1.100 56 R HN 0.855 nan 8.270 nan 0.000 0.453 57 Q N 3.717 123.534 119.800 0.028 0.000 2.421 57 Q HA 0.279 4.619 4.340 0.001 0.000 0.255 57 Q C -2.082 173.819 176.000 -0.166 0.000 1.013 57 Q CA -1.570 54.050 55.803 -0.304 0.000 0.895 57 Q CB 0.253 28.731 28.738 -0.433 0.000 1.271 57 Q HN 0.259 nan 8.270 nan 0.000 0.460 58 P HA 0.130 nan 4.420 nan 0.000 0.276 58 P C -0.987 176.321 177.300 0.014 0.000 1.261 58 P CA -0.403 62.657 63.100 -0.067 0.000 0.800 58 P CB 0.476 32.142 31.700 -0.056 0.000 1.066 59 D N 0.328 120.745 120.400 0.027 0.000 2.424 59 D HA 0.076 4.717 4.640 0.001 0.000 0.244 59 D C -0.180 176.167 176.300 0.078 0.000 1.134 59 D CA 0.993 55.023 54.000 0.051 0.000 0.881 59 D CB -0.483 40.335 40.800 0.029 0.000 1.191 59 D HN 0.304 nan 8.370 nan 0.000 0.445 60 D N 1.052 121.510 120.400 0.096 0.000 2.705 60 D HA -0.254 4.387 4.640 0.001 0.000 0.240 60 D C -0.499 175.885 176.300 0.141 0.000 1.137 60 D CA 0.282 54.339 54.000 0.095 0.000 0.677 60 D CB -1.634 39.198 40.800 0.054 0.000 1.049 60 D HN 0.237 nan 8.370 nan 0.000 0.427 61 F N 1.881 121.824 119.950 -0.012 0.000 2.502 61 F HA 0.211 4.739 4.527 0.001 0.000 0.371 61 F C 0.609 176.387 175.800 -0.037 0.000 1.083 61 F CA -1.154 56.811 58.000 -0.058 0.000 1.174 61 F CB 0.559 39.495 39.000 -0.105 0.000 1.096 61 F HN -0.121 nan 8.300 nan 0.000 0.545 62 D N 5.617 125.830 120.400 -0.312 0.000 2.402 62 D HA -0.005 4.636 4.640 0.001 0.000 0.235 62 D C 1.009 176.863 176.300 -0.744 0.000 1.226 62 D CA 0.239 54.018 54.000 -0.369 0.000 0.918 62 D CB 0.473 41.179 40.800 -0.156 0.000 1.043 62 D HN 0.858 nan 8.370 nan 0.000 0.506 63 E N 3.052 122.813 120.200 -0.732 0.000 2.072 63 E HA -0.167 4.184 4.350 0.001 0.000 0.190 63 E C 1.630 178.106 176.600 -0.207 0.000 0.982 63 E CA 0.869 56.860 56.400 -0.682 0.000 0.803 63 E CB 0.180 29.705 29.700 -0.292 0.000 0.755 63 E HN 0.510 nan 8.360 nan 0.000 0.453 64 A N 0.786 123.539 122.820 -0.112 0.000 1.902 64 A HA -0.082 4.238 4.320 0.001 0.000 0.217 64 A C 2.409 179.994 177.584 0.002 0.000 1.181 64 A CA 1.672 53.700 52.037 -0.015 0.000 0.623 64 A CB -1.146 17.847 19.000 -0.012 0.000 0.818 64 A HN 0.447 nan 8.150 nan 0.000 0.443 65 G N -1.700 107.080 108.800 -0.033 0.000 2.422 65 G HA2 -0.152 3.809 3.960 0.001 0.000 0.218 65 G HA3 -0.152 3.809 3.960 0.001 0.000 0.218 65 G C 1.429 176.369 174.900 0.067 0.000 1.140 65 G CA 1.023 46.125 45.100 0.003 0.000 0.775 65 G HN 0.494 nan 8.290 nan 0.000 0.545 66 F N 1.335 121.229 119.950 -0.094 0.000 2.128 66 F HA 0.101 4.629 4.527 0.001 0.000 0.295 66 F C 2.889 178.746 175.800 0.095 0.000 1.100 66 F CA 1.274 59.297 58.000 0.038 0.000 1.260 66 F CB -0.004 38.964 39.000 -0.053 0.000 1.009 66 F HN -0.032 nan 8.300 nan 0.000 0.476 67 R N 0.224 120.855 120.500 0.219 0.000 2.081 67 R HA -0.130 4.210 4.340 0.001 0.000 0.235 67 R C 2.442 178.803 176.300 0.103 0.000 1.131 67 R CA 1.288 57.516 56.100 0.213 0.000 0.960 67 R CB -0.882 29.603 30.300 0.308 0.000 0.856 67 R HN 0.399 nan 8.270 nan 0.000 0.436 68 A N 0.606 123.460 122.820 0.057 0.000 1.898 68 A HA -0.066 4.255 4.320 0.001 0.000 0.216 68 A C 2.350 179.901 177.584 -0.054 0.000 1.181 68 A CA 1.686 53.735 52.037 0.021 0.000 0.620 68 A CB -0.964 18.048 19.000 0.020 0.000 0.819 68 A HN 0.471 nan 8.150 nan 0.000 0.442 69 G N -0.886 107.861 108.800 -0.089 0.000 2.484 69 G HA2 0.018 3.979 3.960 0.001 0.000 0.218 69 G HA3 0.018 3.979 3.960 0.001 0.000 0.218 69 G C 1.378 175.908 174.900 -0.617 0.000 1.130 69 G CA 1.041 46.049 45.100 -0.154 0.000 0.784 69 G HN 0.417 nan 8.290 nan 0.000 0.543 70 L N 0.984 121.734 121.223 -0.789 0.000 2.162 70 L HA 0.400 4.741 4.340 0.001 0.000 0.205 70 L C 2.929 179.544 176.870 -0.424 0.000 1.086 70 L CA 1.613 55.813 54.840 -1.068 0.000 0.778 70 L CB -0.556 40.644 42.059 -1.431 0.000 0.928 70 L HN 0.176 nan 8.230 nan 0.000 0.446 71 A N -0.962 121.832 122.820 -0.043 0.000 1.972 71 A HA -0.229 4.092 4.320 0.001 0.000 0.219 71 A C 2.303 179.895 177.584 0.012 0.000 1.169 71 A CA 1.722 53.850 52.037 0.152 0.000 0.635 71 A CB -0.558 18.534 19.000 0.153 0.000 0.810 71 A HN 0.575 nan 8.150 nan 0.000 0.446 72 E N -0.461 119.698 120.200 -0.069 0.000 2.072 72 E HA -0.158 4.193 4.350 0.001 0.000 0.190 72 E C 2.089 178.649 176.600 -0.067 0.000 0.982 72 E CA 0.551 56.915 56.400 -0.059 0.000 0.803 72 E CB -0.049 29.610 29.700 -0.067 0.000 0.755 72 E HN 0.412 nan 8.360 nan 0.000 0.453 73 R N 0.312 120.715 120.500 -0.160 0.000 2.148 73 R HA -0.064 4.277 4.340 0.001 0.000 0.227 73 R C 2.552 178.842 176.300 -0.016 0.000 1.103 73 R CA 1.307 57.327 56.100 -0.134 0.000 0.983 73 R CB -0.354 29.747 30.300 -0.331 0.000 0.874 73 R HN 0.235 nan 8.270 nan 0.000 0.451 74 S N 0.255 115.945 115.700 -0.016 0.000 2.425 74 S HA -0.054 4.417 4.470 0.001 0.000 0.225 74 S C 2.207 176.892 174.600 0.141 0.000 1.024 74 S CA 0.941 59.194 58.200 0.089 0.000 0.951 74 S CB -0.047 63.236 63.200 0.140 0.000 0.796 74 S HN 0.376 nan 8.310 nan 0.000 0.498 75 E N 2.054 122.304 120.200 0.084 0.000 2.097 75 E HA -0.023 4.328 4.350 0.001 0.000 0.196 75 E C 2.204 178.834 176.600 0.051 0.000 1.000 75 E CA 1.704 58.138 56.400 0.056 0.000 0.804 75 E CB -1.488 28.227 29.700 0.026 0.000 0.740 75 E HN 0.942 nan 8.360 nan 0.000 0.454 76 A N -1.249 121.613 122.820 0.069 0.000 2.070 76 A HA 0.245 4.566 4.320 0.001 0.000 0.220 76 A C 1.868 179.360 177.584 -0.154 0.000 1.159 76 A CA 1.350 53.372 52.037 -0.024 0.000 0.656 76 A CB -0.342 18.652 19.000 -0.010 0.000 0.800 76 A HN 0.476 nan 8.150 nan 0.000 0.453 77 F N -1.108 118.822 119.950 -0.033 0.000 2.720 77 F HA 0.403 4.931 4.527 0.001 0.000 0.301 77 F C 1.597 177.386 175.800 -0.019 0.000 1.103 77 F CA 0.361 58.341 58.000 -0.034 0.000 1.291 77 F CB 0.027 39.002 39.000 -0.041 0.000 1.086 77 F HN 0.401 nan 8.300 nan 0.000 0.592 81 F N 0.349 120.345 119.950 0.076 0.000 2.579 81 F HA 0.938 5.466 4.527 0.001 0.000 0.324 81 F C -0.255 175.606 175.800 0.101 0.000 1.058 81 F CA -0.879 57.186 58.000 0.107 0.000 0.944 81 F CB 1.623 40.681 39.000 0.097 0.000 1.245 81 F HN 0.605 nan 8.300 nan 0.000 0.477 82 E N 2.181 122.583 120.200 0.336 0.000 2.263 82 E HA 0.503 4.854 4.350 0.001 0.000 0.268 82 E C -2.299 174.519 176.600 0.362 0.000 0.884 82 E CA -0.992 55.534 56.400 0.209 0.000 0.766 82 E CB 2.367 32.103 29.700 0.061 0.000 1.196 82 E HN 0.805 nan 8.360 nan 0.000 0.416 83 L N 3.750 125.211 121.223 0.397 0.000 2.305 83 L HA 0.497 4.838 4.340 0.001 0.000 0.284 83 L C -1.111 175.939 176.870 0.300 0.000 1.013 83 L CA 0.000 55.114 54.840 0.456 0.000 0.819 83 L CB 1.811 44.248 42.059 0.630 0.000 1.227 83 L HN 0.440 nan 8.230 nan 0.000 0.417 84 T N 4.645 119.327 114.554 0.213 0.000 2.779 84 T HA 0.768 5.119 4.350 0.001 0.000 0.280 84 T C 0.081 174.669 174.700 -0.187 0.000 0.987 84 T CA -0.283 61.792 62.100 -0.040 0.000 0.966 84 T CB 1.443 70.265 68.868 -0.077 0.000 0.933 84 T HN 0.814 nan 8.240 nan 0.000 0.442 85 A N 4.609 127.146 122.820 -0.472 0.000 2.366 85 A HA 0.526 4.847 4.320 0.001 0.000 0.249 85 A C -1.202 175.923 177.584 -0.766 0.000 1.084 85 A CA -1.293 50.053 52.037 -1.151 0.000 0.794 85 A CB -0.169 18.331 19.000 -0.834 0.000 1.034 85 A HN 0.527 nan 8.150 nan 0.000 0.491 86 P HA -0.178 nan 4.420 nan 0.000 0.214 86 P C 0.714 177.856 177.300 -0.263 0.000 1.163 86 P CA 1.919 64.718 63.100 -0.501 0.000 0.889 86 P CB -0.103 31.330 31.700 -0.444 0.000 0.790 87 N N -1.885 116.682 118.700 -0.222 0.000 2.370 87 N HA -0.076 4.665 4.740 0.001 0.000 0.198 87 N C 0.021 175.484 175.510 -0.078 0.000 1.156 87 N CA -0.036 52.940 53.050 -0.123 0.000 0.839 87 N CB -1.562 36.864 38.487 -0.102 0.000 0.989 87 N HN 0.203 nan 8.380 nan 0.000 0.468 88 H N 1.342 120.313 119.070 -0.165 0.000 2.848 88 H HA 0.291 4.848 4.556 0.001 0.000 0.317 88 H C -0.407 174.877 175.328 -0.074 0.000 1.046 88 H CA 0.084 56.062 56.048 -0.116 0.000 1.470 88 H CB 0.447 30.136 29.762 -0.122 0.000 1.483 88 H HN 0.060 nan 8.280 nan 0.000 0.548 89 R N 6.261 126.438 120.500 -0.538 0.000 2.371 89 R HA 0.262 4.603 4.340 0.001 0.000 0.312 89 R C -2.639 173.365 176.300 -0.494 0.000 0.980 89 R CA -2.025 53.854 56.100 -0.369 0.000 0.867 89 R CB 1.272 31.446 30.300 -0.209 0.000 1.163 89 R HN 0.585 nan 8.270 nan 0.000 0.492 90 P HA -0.040 nan 4.420 nan 0.000 0.264 90 P C -0.752 176.502 177.300 -0.077 0.000 1.193 90 P CA 0.044 63.067 63.100 -0.129 0.000 0.763 90 P CB 0.590 32.326 31.700 0.060 0.000 0.810 91 K N 1.686 122.062 120.400 -0.040 0.000 2.322 91 K HA 0.399 4.720 4.320 0.001 0.000 0.283 91 K C -0.540 176.081 176.600 0.034 0.000 1.042 91 K CA -0.402 55.881 56.287 -0.007 0.000 0.958 91 K CB 0.621 33.125 32.500 0.006 0.000 0.984 91 K HN 0.168 nan 8.250 nan 0.000 0.473 92 V N 3.418 123.347 119.914 0.025 0.000 2.638 92 V HA 0.257 4.378 4.120 0.001 0.000 0.306 92 V C -0.641 175.468 176.094 0.024 0.000 1.052 92 V CA -1.010 61.307 62.300 0.029 0.000 0.885 92 V CB 2.077 33.901 31.823 0.003 0.000 0.999 92 V HN 0.430 nan 8.190 nan 0.000 0.424 93 V N 6.168 126.095 119.914 0.023 0.000 2.394 93 V HA 0.527 4.648 4.120 0.001 0.000 0.282 93 V C 0.067 176.138 176.094 -0.038 0.000 1.031 93 V CA -0.193 62.108 62.300 0.001 0.000 0.881 93 V CB 1.472 33.292 31.823 -0.004 0.000 0.982 93 V HN 0.648 nan 8.190 nan 0.000 0.451 97 S N 0.552 116.411 115.700 0.265 0.000 3.853 97 S HA 0.447 4.918 4.470 0.001 0.000 0.186 97 S C 0.933 175.650 174.600 0.196 0.000 0.956 97 S CA 0.133 58.497 58.200 0.273 0.000 1.468 97 S CB 0.378 63.681 63.200 0.173 0.000 0.854 97 S HN 0.863 nan 8.310 nan 0.000 0.807 98 K N 0.913 121.367 120.400 0.090 0.000 2.308 98 K HA 0.391 4.712 4.320 0.001 0.000 0.197 98 K C 0.380 177.009 176.600 0.049 0.000 1.049 98 K CA 0.182 56.483 56.287 0.023 0.000 0.991 98 K CB 0.156 32.610 32.500 -0.077 0.000 0.836 98 K HN 0.380 nan 8.250 nan 0.000 0.500 99 A N 2.917 125.780 122.820 0.072 0.000 2.409 99 A HA 0.059 4.380 4.320 0.001 0.000 0.267 99 A C 0.155 177.757 177.584 0.029 0.000 1.127 99 A CA -0.260 51.838 52.037 0.101 0.000 0.795 99 A CB 0.167 19.276 19.000 0.182 0.000 1.061 99 A HN 0.292 nan 8.150 nan 0.000 0.502 100 D N 1.165 121.603 120.400 0.064 0.000 2.369 100 D HA -0.086 4.555 4.640 0.001 0.000 0.211 100 D C 1.207 177.513 176.300 0.011 0.000 1.077 100 D CA 0.815 54.833 54.000 0.029 0.000 0.842 100 D CB -0.468 40.364 40.800 0.054 0.000 0.947 100 D HN 0.767 nan 8.370 nan 0.000 0.509 101 H N -0.013 119.078 119.070 0.034 0.000 2.321 101 H HA -0.076 4.481 4.556 0.002 0.000 0.300 101 H C 1.339 176.687 175.328 0.034 0.000 1.087 101 H CA 1.435 57.498 56.048 0.025 0.000 1.319 101 H CB -0.983 28.787 29.762 0.014 0.000 1.379 101 H HN 0.194 nan 8.280 nan 0.000 0.501 102 C N 0.844 119.926 119.300 -0.362 0.000 2.466 102 C HA -0.025 4.436 4.460 0.001 0.000 0.278 102 C C 3.044 177.990 174.990 -0.073 0.000 1.288 102 C CA 0.414 59.334 59.018 -0.163 0.000 1.722 102 C CB -1.100 26.510 27.740 -0.216 0.000 2.017 102 C HN 0.466 nan 8.230 nan 0.000 0.488 103 L N 1.923 123.101 121.223 -0.075 0.000 2.017 103 L HA -0.108 4.233 4.340 0.001 0.000 0.208 103 L C 2.178 179.049 176.870 0.002 0.000 1.073 103 L CA 1.921 56.748 54.840 -0.023 0.000 0.745 103 L CB -1.002 41.064 42.059 0.012 0.000 0.894 103 L HN 0.307 nan 8.230 nan 0.000 0.432 104 N N -0.058 118.666 118.700 0.041 0.000 2.069 104 N HA -0.250 4.491 4.740 0.001 0.000 0.191 104 N C 1.638 177.213 175.510 0.108 0.000 1.031 104 N CA 1.878 54.986 53.050 0.096 0.000 0.852 104 N CB -0.319 38.230 38.487 0.104 0.000 1.018 104 N HN 0.571 nan 8.380 nan 0.000 0.423 105 D N 0.207 120.659 120.400 0.086 0.000 2.144 105 D HA -0.018 4.623 4.640 0.001 0.000 0.200 105 D C 2.183 178.550 176.300 0.112 0.000 0.978 105 D CA 0.579 54.650 54.000 0.118 0.000 0.833 105 D CB 0.082 40.933 40.800 0.085 0.000 0.961 105 D HN 0.147 nan 8.370 nan 0.000 0.470 106 L N -0.063 121.183 121.223 0.038 0.000 2.056 106 L HA -0.090 4.251 4.340 0.001 0.000 0.207 106 L C 2.417 179.273 176.870 -0.025 0.000 1.078 106 L CA 0.618 55.456 54.840 -0.003 0.000 0.749 106 L CB -0.314 41.726 42.059 -0.032 0.000 0.901 106 L HN 0.200 nan 8.230 nan 0.000 0.433 107 L N -1.730 119.459 121.223 -0.057 0.000 2.156 107 L HA -0.224 4.117 4.340 0.001 0.000 0.208 107 L C 2.604 179.455 176.870 -0.032 0.000 1.095 107 L CA 0.960 55.704 54.840 -0.160 0.000 0.770 107 L CB -0.620 41.130 42.059 -0.515 0.000 0.914 107 L HN 0.229 nan 8.230 nan 0.000 0.439 108 Y N 1.325 121.612 120.300 -0.021 0.000 2.145 108 Y HA -0.226 4.325 4.550 0.001 0.000 0.286 108 Y C 2.719 178.625 175.900 0.010 0.000 1.145 108 Y CA 1.495 59.622 58.100 0.044 0.000 1.148 108 Y CB -0.203 38.299 38.460 0.070 0.000 0.981 108 Y HN -0.050 nan 8.280 nan 0.000 0.507 109 R N -0.178 120.251 120.500 -0.119 0.000 2.115 109 R HA -0.170 4.171 4.340 0.001 0.000 0.230 109 R C 2.410 178.598 176.300 -0.187 0.000 1.111 109 R CA 1.258 57.231 56.100 -0.210 0.000 0.976 109 R CB -0.314 29.954 30.300 -0.054 0.000 0.870 109 R HN 0.413 nan 8.270 nan 0.000 0.445 110 Q N 1.150 120.872 119.800 -0.130 0.000 2.046 110 Q HA -0.156 4.185 4.340 0.001 0.000 0.200 110 Q C 2.019 177.943 176.000 -0.126 0.000 0.975 110 Q CA 1.501 57.237 55.803 -0.110 0.000 0.836 110 Q CB -0.017 28.669 28.738 -0.088 0.000 0.896 110 Q HN 0.231 nan 8.270 nan 0.000 0.428 111 R N 0.613 121.032 120.500 -0.135 0.000 2.096 111 R HA -0.094 4.247 4.340 0.001 0.000 0.235 111 R C 2.391 178.596 176.300 -0.159 0.000 1.127 111 R CA 1.540 57.571 56.100 -0.116 0.000 0.968 111 R CB -0.364 29.904 30.300 -0.054 0.000 0.861 111 R HN 0.453 nan 8.270 nan 0.000 0.440 112 I N -3.275 117.134 120.570 -0.269 0.000 3.564 112 I HA 0.312 4.483 4.170 0.001 0.000 0.294 112 I C 0.843 176.859 176.117 -0.168 0.000 1.289 112 I CA 0.768 61.920 61.300 -0.246 0.000 1.325 112 I CB 0.427 38.194 38.000 -0.389 0.000 1.039 112 I HN 0.308 nan 8.210 nan 0.000 0.474 113 G N 1.564 110.275 108.800 -0.148 0.000 2.157 113 G HA2 -0.315 3.646 3.960 0.001 0.000 0.239 113 G HA3 -0.315 3.646 3.960 0.001 0.000 0.239 113 G C 0.798 175.643 174.900 -0.092 0.000 0.982 113 G CA 0.540 45.579 45.100 -0.103 0.000 0.650 113 G HN 0.556 nan 8.290 nan 0.000 0.527 114 Q N -0.757 118.975 119.800 -0.113 0.000 2.187 114 Q HA 0.276 4.617 4.340 0.001 0.000 0.199 114 Q C 0.944 176.903 176.000 -0.069 0.000 0.957 114 Q CA 0.527 56.279 55.803 -0.086 0.000 0.857 114 Q CB 0.030 28.709 28.738 -0.098 0.000 0.929 114 Q HN 0.586 nan 8.270 nan 0.000 0.453 115 L N 1.315 122.492 121.223 -0.076 0.000 2.294 115 L HA 0.465 4.806 4.340 0.001 0.000 0.283 115 L C 0.425 177.261 176.870 -0.056 0.000 1.015 115 L CA -0.916 53.889 54.840 -0.058 0.000 0.831 115 L CB 1.448 43.472 42.059 -0.057 0.000 1.217 115 L HN 0.080 nan 8.230 nan 0.000 0.420 119 V N 2.430 122.328 119.914 -0.026 0.000 2.387 119 V HA 0.056 4.177 4.120 0.001 0.000 0.260 119 V C 1.842 177.942 176.094 0.012 0.000 1.054 119 V CA -0.198 62.096 62.300 -0.010 0.000 0.967 119 V CB 0.783 32.592 31.823 -0.024 0.000 1.036 119 V HN 0.538 nan 8.190 nan 0.000 0.481 120 V N 1.997 121.929 119.914 0.029 0.000 3.406 120 V HA 0.649 4.770 4.120 0.001 0.000 0.263 120 V C 0.744 176.896 176.094 0.096 0.000 1.172 120 V CA 0.828 63.160 62.300 0.052 0.000 1.140 120 V CB -0.255 31.599 31.823 0.051 0.000 0.784 120 V HN 0.887 nan 8.190 nan 0.000 0.467 121 A N -0.632 122.245 122.820 0.095 0.000 2.594 121 A HA 0.735 5.056 4.320 0.001 0.000 0.296 121 A C -1.211 176.427 177.584 0.091 0.000 1.061 121 A CA -0.360 51.768 52.037 0.151 0.000 0.689 121 A CB 1.824 20.975 19.000 0.252 0.000 1.280 121 A HN 0.332 nan 8.150 nan 0.000 0.406 122 V N 1.877 121.841 119.914 0.084 0.000 2.384 122 V HA 0.573 4.694 4.120 0.001 0.000 0.287 122 V C -0.272 175.740 176.094 -0.137 0.000 1.020 122 V CA -0.497 61.813 62.300 0.017 0.000 0.850 122 V CB 1.363 33.265 31.823 0.132 0.000 0.987 122 V HN 0.728 nan 8.190 nan 0.000 0.436 123 V N 3.706 123.526 119.914 -0.157 0.000 2.581 123 V HA 0.771 4.892 4.120 0.001 0.000 0.303 123 V C -0.015 175.942 176.094 -0.229 0.000 1.041 123 V CA -0.238 61.918 62.300 -0.240 0.000 0.907 123 V CB 2.006 33.754 31.823 -0.126 0.000 0.994 123 V HN 0.874 nan 8.190 nan 0.000 0.442 124 S N 1.750 117.310 115.700 -0.234 0.000 2.556 124 S HA 0.374 4.845 4.470 0.001 0.000 0.271 124 S C 0.310 175.026 174.600 0.192 0.000 1.135 124 S CA -0.637 57.593 58.200 0.050 0.000 0.858 124 S CB 1.636 64.861 63.200 0.042 0.000 1.114 124 S HN 0.897 nan 8.310 nan 0.000 0.468 125 N N 2.084 120.943 118.700 0.265 0.000 2.322 125 N HA 0.075 4.816 4.740 0.001 0.000 0.194 125 N C -0.265 175.134 175.510 -0.186 0.000 1.126 125 N CA 0.214 53.290 53.050 0.045 0.000 0.845 125 N CB -0.222 38.190 38.487 -0.125 0.000 0.976 125 N HN 0.564 nan 8.380 nan 0.000 0.475 126 H N -0.633 118.603 119.070 0.277 0.000 2.980 126 H HA 0.295 4.852 4.556 0.001 0.000 0.367 126 H C -2.006 173.199 175.328 -0.204 0.000 1.206 126 H CA -1.239 54.837 56.048 0.046 0.000 1.126 126 H CB 2.691 32.483 29.762 0.050 0.000 1.838 126 H HN -0.105 nan 8.280 nan 0.000 0.552 127 P HA 0.011 nan 4.420 nan 0.000 0.245 127 P C 0.149 177.401 177.300 -0.080 0.000 1.206 127 P CA 0.519 63.450 63.100 -0.282 0.000 0.781 127 P CB 0.517 32.005 31.700 -0.354 0.000 0.994 128 D N 0.532 120.927 120.400 -0.008 0.000 2.144 128 D HA -0.082 4.559 4.640 0.001 0.000 0.199 128 D C 1.684 177.944 176.300 -0.067 0.000 0.984 128 D CA 1.050 55.027 54.000 -0.039 0.000 0.834 128 D CB -0.627 40.159 40.800 -0.023 0.000 0.955 128 D HN 0.224 nan 8.370 nan 0.000 0.465 129 L N 0.721 121.933 121.223 -0.018 0.000 2.629 129 L HA 0.084 4.424 4.340 0.001 0.000 0.230 129 L C 2.025 178.651 176.870 -0.406 0.000 1.151 129 L CA -0.023 54.783 54.840 -0.056 0.000 0.924 129 L CB -0.025 42.117 42.059 0.138 0.000 1.137 129 L HN -0.017 nan 8.230 nan 0.000 0.457 130 E N 1.920 121.601 120.200 -0.865 0.000 2.049 130 E HA -0.213 4.137 4.350 0.001 0.000 0.198 130 E C -0.588 175.728 176.600 -0.474 0.000 1.007 130 E CA 1.789 57.429 56.400 -1.267 0.000 0.809 130 E CB -0.833 28.369 29.700 -0.831 0.000 0.749 130 E HN 0.302 nan 8.360 nan 0.000 0.450 131 P HA -0.133 nan 4.420 nan 0.000 0.218 131 P C 1.677 179.007 177.300 0.051 0.000 1.148 131 P CA 0.846 63.917 63.100 -0.048 0.000 0.822 131 P CB -0.137 31.525 31.700 -0.063 0.000 0.784 132 L N -0.267 120.969 121.223 0.021 0.000 2.027 132 L HA -0.043 4.298 4.340 0.001 0.000 0.206 132 L C 2.314 179.368 176.870 0.307 0.000 1.074 132 L CA 1.974 56.911 54.840 0.162 0.000 0.745 132 L CB -1.576 40.562 42.059 0.131 0.000 0.898 132 L HN -0.121 nan 8.230 nan 0.000 0.433 133 A N -1.641 121.292 122.820 0.188 0.000 1.933 133 A HA -0.297 4.024 4.320 0.001 0.000 0.218 133 A C 2.413 180.139 177.584 0.238 0.000 1.175 133 A CA 1.866 54.047 52.037 0.240 0.000 0.628 133 A CB -1.078 18.092 19.000 0.284 0.000 0.814 133 A HN 0.726 nan 8.150 nan 0.000 0.444 134 H N -2.938 116.179 119.070 0.078 0.000 2.357 134 H HA -0.197 4.360 4.556 0.001 0.000 0.301 134 H C 2.012 177.404 175.328 0.106 0.000 1.082 134 H CA 1.760 57.844 56.048 0.059 0.000 1.342 134 H CB -0.287 29.477 29.762 0.002 0.000 1.389 134 H HN 0.678 nan 8.280 nan 0.000 0.511 135 W N 2.064 123.253 121.300 -0.184 0.000 2.325 135 W HA -0.211 4.450 4.660 0.002 0.000 0.299 135 W C 1.652 178.000 176.519 -0.285 0.000 1.215 135 W CA 2.056 59.232 57.345 -0.282 0.000 1.244 135 W CB -0.614 28.708 29.460 -0.230 0.000 1.140 135 W HN 0.347 nan 8.180 nan 0.000 0.523 136 H N 0.186 119.197 119.070 -0.099 0.000 2.547 136 H HA 0.098 4.654 4.556 0.001 0.000 0.266 136 H C 0.756 175.977 175.328 -0.177 0.000 0.988 136 H CA 1.160 57.075 56.048 -0.220 0.000 1.147 136 H CB -0.159 29.576 29.762 -0.045 0.000 1.365 136 H HN -0.056 nan 8.280 nan 0.000 0.589 137 K N 0.134 120.490 120.400 -0.073 0.000 3.117 137 K HA -0.169 4.151 4.320 0.001 0.000 0.269 137 K C -0.920 175.696 176.600 0.026 0.000 1.098 137 K CA 0.443 56.697 56.287 -0.055 0.000 0.785 137 K CB -1.880 30.558 32.500 -0.103 0.000 1.242 137 K HN 0.366 nan 8.250 nan 0.000 0.491 138 I N 1.082 121.699 120.570 0.078 0.000 2.378 138 I HA 0.236 4.407 4.170 0.001 0.000 0.291 138 I C -2.063 174.107 176.117 0.087 0.000 0.992 138 I CA -2.651 58.697 61.300 0.079 0.000 1.154 138 I CB 1.415 39.467 38.000 0.085 0.000 1.315 138 I HN -0.207 nan 8.210 nan 0.000 0.448 139 P HA -0.090 nan 4.420 nan 0.000 0.261 139 P C -1.395 175.835 177.300 -0.116 0.000 1.173 139 P CA 0.507 63.565 63.100 -0.071 0.000 0.760 139 P CB 0.078 31.752 31.700 -0.044 0.000 0.783 140 Y N 3.789 123.858 120.300 -0.386 0.000 2.393 140 Y HA 0.515 5.066 4.550 0.001 0.000 0.341 140 Y C -1.111 174.446 175.900 -0.572 0.000 0.988 140 Y CA -0.698 57.221 58.100 -0.301 0.000 1.078 140 Y CB 1.263 39.645 38.460 -0.129 0.000 1.203 140 Y HN 0.309 nan 8.280 nan 0.000 0.453 141 Y N 4.800 124.739 120.300 -0.603 0.000 2.326 141 Y HA 0.268 4.819 4.550 0.001 0.000 0.329 141 Y C -0.880 174.489 175.900 -0.885 0.000 0.973 141 Y CA -0.923 56.747 58.100 -0.718 0.000 1.162 141 Y CB 0.967 38.880 38.460 -0.911 0.000 1.147 141 Y HN 0.641 nan 8.280 nan 0.000 0.456 142 H N 4.157 122.928 119.070 -0.499 0.000 2.685 142 H HA 0.426 4.983 4.556 0.001 0.000 0.286 142 H C -1.795 173.411 175.328 -0.203 0.000 1.102 142 H CA -1.613 54.276 56.048 -0.266 0.000 1.254 142 H CB -0.009 29.783 29.762 0.051 0.000 1.397 142 H HN 0.367 nan 8.280 nan 0.000 0.473 143 F N 4.198 124.062 119.950 -0.143 0.000 2.291 143 F HA 0.459 4.986 4.527 0.001 0.000 0.368 143 F C 0.745 176.399 175.800 -0.243 0.000 1.085 143 F CA -0.850 57.027 58.000 -0.204 0.000 1.165 143 F CB -0.062 38.886 39.000 -0.086 0.000 1.429 143 F HN 0.679 nan 8.300 nan 0.000 0.503 144 A N 2.671 125.326 122.820 -0.276 0.000 2.520 144 A HA 0.320 4.641 4.320 0.001 0.000 0.235 144 A C -0.349 177.218 177.584 -0.028 0.000 1.065 144 A CA -0.271 51.684 52.037 -0.137 0.000 0.764 144 A CB 0.194 19.122 19.000 -0.120 0.000 1.002 144 A HN 0.654 nan 8.150 nan 0.000 0.502 145 L N 1.658 122.872 121.223 -0.016 0.000 2.276 145 L HA 0.398 4.739 4.340 0.001 0.000 0.286 145 L C -0.384 176.486 176.870 0.000 0.000 1.061 145 L CA -0.167 54.670 54.840 -0.006 0.000 0.807 145 L CB 1.112 43.163 42.059 -0.013 0.000 1.177 145 L HN 0.672 nan 8.230 nan 0.000 0.429 146 D N 6.622 127.022 120.400 -0.001 0.000 2.317 146 D HA 0.321 4.961 4.640 0.001 0.000 0.234 146 D C -1.868 174.433 176.300 0.002 0.000 1.112 146 D CA -2.112 51.890 54.000 0.003 0.000 0.840 146 D CB 1.974 42.773 40.800 -0.001 0.000 1.078 146 D HN 0.351 nan 8.370 nan 0.000 0.486 147 P HA -0.149 nan 4.420 nan 0.000 0.217 147 P C 0.999 178.301 177.300 0.003 0.000 1.148 147 P CA 1.234 64.338 63.100 0.006 0.000 0.828 147 P CB 0.373 32.079 31.700 0.009 0.000 0.783 148 K N -1.047 119.354 120.400 0.002 0.000 2.057 148 K HA -0.106 4.215 4.320 0.001 0.000 0.206 148 K C 0.647 177.245 176.600 -0.004 0.000 1.050 148 K CA 1.084 57.371 56.287 0.000 0.000 0.935 148 K CB -0.316 32.185 32.500 0.000 0.000 0.715 148 K HN 0.066 nan 8.250 nan 0.000 0.439 149 D N 0.618 121.015 120.400 -0.007 0.000 2.930 149 D HA 0.052 4.692 4.640 0.001 0.000 0.304 149 D C 0.619 176.910 176.300 -0.015 0.000 1.298 149 D CA -0.031 53.962 54.000 -0.013 0.000 0.949 149 D CB 0.636 41.425 40.800 -0.018 0.000 1.013 149 D HN -0.167 nan 8.370 nan 0.000 0.510 150 K N 1.329 121.724 120.400 -0.009 0.000 2.057 150 K HA -0.029 4.291 4.320 0.001 0.000 0.207 150 K C -1.071 175.520 176.600 -0.014 0.000 1.049 150 K CA 1.374 57.657 56.287 -0.006 0.000 0.931 150 K CB -0.660 31.840 32.500 0.001 0.000 0.714 150 K HN 0.230 nan 8.250 nan 0.000 0.440 151 P HA -0.030 nan 4.420 nan 0.000 0.218 151 P C 1.146 178.417 177.300 -0.050 0.000 1.149 151 P CA 1.629 64.712 63.100 -0.029 0.000 0.817 151 P CB -0.209 31.476 31.700 -0.024 0.000 0.785 152 G N -0.152 108.617 108.800 -0.051 0.000 2.404 152 G HA2 -0.268 3.693 3.960 0.001 0.000 0.215 152 G HA3 -0.268 3.693 3.960 0.001 0.000 0.215 152 G C 1.684 176.516 174.900 -0.113 0.000 1.174 152 G CA 0.399 45.454 45.100 -0.075 0.000 0.780 152 G HN 0.229 nan 8.290 nan 0.000 0.537 153 Q N 0.422 120.172 119.800 -0.084 0.000 2.079 153 Q HA -0.077 4.264 4.340 0.001 0.000 0.200 153 Q C 2.326 178.254 176.000 -0.120 0.000 0.974 153 Q CA 1.328 57.076 55.803 -0.092 0.000 0.840 153 Q CB -0.181 28.550 28.738 -0.010 0.000 0.898 153 Q HN 0.626 nan 8.270 nan 0.000 0.430 154 E N -0.086 120.069 120.200 -0.075 0.000 2.274 154 E HA -0.160 4.191 4.350 0.001 0.000 0.194 154 E C 2.048 178.577 176.600 -0.118 0.000 0.996 154 E CA 0.386 56.743 56.400 -0.072 0.000 0.840 154 E CB -0.031 29.648 29.700 -0.035 0.000 0.772 154 E HN 0.226 nan 8.360 nan 0.000 0.491 155 R N 1.670 122.085 120.500 -0.141 0.000 2.075 155 R HA -0.112 4.229 4.340 0.001 0.000 0.232 155 R C 1.940 178.093 176.300 -0.245 0.000 1.126 155 R CA 1.338 57.346 56.100 -0.154 0.000 0.963 155 R CB 0.130 30.352 30.300 -0.131 0.000 0.858 155 R HN -0.047 nan 8.270 nan 0.000 0.435 156 K N -0.099 120.057 120.400 -0.407 0.000 2.097 156 K HA -0.080 4.241 4.320 0.001 0.000 0.206 156 K C 2.002 178.195 176.600 -0.679 0.000 1.049 156 K CA 1.477 57.308 56.287 -0.760 0.000 0.933 156 K CB -0.002 31.637 32.500 -1.436 0.000 0.717 156 K HN 0.052 nan 8.250 nan 0.000 0.442 157 V N 1.490 121.170 119.914 -0.389 0.000 2.358 157 V HA -0.216 3.904 4.120 0.001 0.000 0.246 157 V C 2.142 178.177 176.094 -0.098 0.000 1.047 157 V CA 1.352 63.600 62.300 -0.086 0.000 1.035 157 V CB -0.306 31.492 31.823 -0.041 0.000 0.658 157 V HN 0.229 nan 8.190 nan 0.000 0.452 158 L N -0.368 120.785 121.223 -0.116 0.000 2.201 158 L HA -0.139 4.202 4.340 0.001 0.000 0.212 158 L C 2.440 179.273 176.870 -0.061 0.000 1.105 158 L CA 1.800 56.599 54.840 -0.067 0.000 0.775 158 L CB -0.561 41.466 42.059 -0.052 0.000 0.913 158 L HN 0.367 nan 8.230 nan 0.000 0.440 159 Q N -1.186 118.544 119.800 -0.116 0.000 2.020 159 Q HA -0.187 4.154 4.340 0.001 0.000 0.202 159 Q C 2.138 178.083 176.000 -0.092 0.000 0.982 159 Q CA 2.346 58.085 55.803 -0.105 0.000 0.838 159 Q CB -0.065 28.582 28.738 -0.152 0.000 0.899 159 Q HN 0.407 nan 8.270 nan 0.000 0.423 160 V N 1.070 120.906 119.914 -0.131 0.000 2.287 160 V HA -0.306 3.815 4.120 0.001 0.000 0.248 160 V C 2.280 178.334 176.094 -0.067 0.000 1.053 160 V CA 1.824 64.023 62.300 -0.169 0.000 1.027 160 V CB -0.541 31.102 31.823 -0.300 0.000 0.646 160 V HN 0.416 nan 8.190 nan 0.000 0.447 161 I N -0.261 120.294 120.570 -0.025 0.000 2.208 161 I HA -0.279 3.892 4.170 0.001 0.000 0.245 161 I C 2.536 178.700 176.117 0.078 0.000 1.097 161 I CA 1.779 63.109 61.300 0.051 0.000 1.363 161 I CB -0.334 37.714 38.000 0.080 0.000 1.051 161 I HN 0.418 nan 8.210 nan 0.000 0.413 162 E N 0.389 120.616 120.200 0.046 0.000 2.051 162 E HA -0.183 4.168 4.350 0.001 0.000 0.189 162 E C 2.120 178.729 176.600 0.015 0.000 0.979 162 E CA 0.897 57.318 56.400 0.036 0.000 0.803 162 E CB -0.013 29.700 29.700 0.021 0.000 0.761 162 E HN 0.463 nan 8.360 nan 0.000 0.451 163 E N 0.065 120.264 120.200 -0.001 0.000 2.077 163 E HA -0.152 4.199 4.350 0.001 0.000 0.193 163 E C 2.199 178.809 176.600 0.018 0.000 0.989 163 E CA 1.700 58.102 56.400 0.003 0.000 0.800 163 E CB -0.043 29.652 29.700 -0.008 0.000 0.746 163 E HN 0.313 nan 8.360 nan 0.000 0.452 164 T N -2.739 111.828 114.554 0.022 0.000 3.055 164 T HA 0.080 4.431 4.350 0.001 0.000 0.265 164 T C 1.538 176.259 174.700 0.035 0.000 1.111 164 T CA 0.552 62.675 62.100 0.039 0.000 1.118 164 T CB 0.116 69.016 68.868 0.053 0.000 0.909 164 T HN 0.280 nan 8.240 nan 0.000 0.501 165 G N 1.472 110.291 108.800 0.032 0.000 2.198 165 G HA2 0.009 3.970 3.960 0.001 0.000 0.257 165 G HA3 0.009 3.970 3.960 0.001 0.000 0.257 165 G C 0.195 175.115 174.900 0.033 0.000 1.042 165 G CA -0.074 45.040 45.100 0.023 0.000 0.791 165 G HN 1.179 nan 8.290 nan 0.000 0.502 166 A N -0.057 122.806 122.820 0.072 0.000 2.462 166 A HA 0.599 4.920 4.320 0.001 0.000 0.243 166 A C 1.185 178.846 177.584 0.127 0.000 1.076 166 A CA 0.874 52.976 52.037 0.108 0.000 0.773 166 A CB 0.268 19.353 19.000 0.142 0.000 1.010 166 A HN 1.142 nan 8.150 nan 0.000 0.493 167 E N 0.974 121.247 120.200 0.122 0.000 2.526 167 E HA 0.364 4.715 4.350 0.001 0.000 0.208 167 E C -0.417 176.382 176.600 0.332 0.000 0.997 167 E CA -0.280 56.170 56.400 0.084 0.000 0.961 167 E CB 0.234 29.965 29.700 0.052 0.000 1.030 167 E HN 0.375 nan 8.360 nan 0.000 0.483 168 L N 1.075 122.501 121.223 0.339 0.000 2.455 168 L HA 0.443 4.784 4.340 0.001 0.000 0.264 168 L C -1.677 175.272 176.870 0.131 0.000 0.968 168 L CA -1.021 53.967 54.840 0.245 0.000 0.827 168 L CB 2.477 44.565 42.059 0.050 0.000 1.317 168 L HN -0.090 nan 8.230 nan 0.000 0.407 169 V N 5.978 125.887 119.914 -0.009 0.000 2.448 169 V HA 0.530 4.651 4.120 0.001 0.000 0.295 169 V C -0.173 175.836 176.094 -0.141 0.000 1.025 169 V CA -0.369 61.860 62.300 -0.119 0.000 0.859 169 V CB 1.631 33.292 31.823 -0.270 0.000 0.988 169 V HN 0.599 nan 8.190 nan 0.000 0.431 170 I N 5.729 126.229 120.570 -0.117 0.000 2.339 170 I HA 0.363 4.534 4.170 0.001 0.000 0.290 170 I C -0.698 175.354 176.117 -0.108 0.000 0.994 170 I CA -0.547 60.685 61.300 -0.115 0.000 1.191 170 I CB 1.645 39.591 38.000 -0.090 0.000 1.343 170 I HN 0.395 nan 8.210 nan 0.000 0.458 171 L N 6.989 128.152 121.223 -0.101 0.000 2.302 171 L HA 0.364 4.704 4.340 0.001 0.000 0.285 171 L C 0.743 177.609 176.870 -0.007 0.000 1.090 171 L CA 0.212 55.028 54.840 -0.040 0.000 0.866 171 L CB 0.787 42.843 42.059 -0.006 0.000 1.244 171 L HN 0.677 nan 8.230 nan 0.000 0.435 172 A N 4.233 127.054 122.820 0.001 0.000 3.078 172 A HA 0.433 4.754 4.320 0.001 0.000 0.279 172 A C 0.497 178.080 177.584 -0.002 0.000 1.594 172 A CA -0.482 51.541 52.037 -0.024 0.000 1.301 172 A CB -0.498 18.474 19.000 -0.047 0.000 1.162 172 A HN 0.591 nan 8.150 nan 0.000 0.585 173 R N -1.143 119.384 120.500 0.045 0.000 3.418 173 R HA -0.205 4.136 4.340 0.001 0.000 0.274 173 R C -0.377 176.007 176.300 0.140 0.000 1.108 173 R CA 0.722 56.875 56.100 0.088 0.000 0.741 173 R CB -2.947 27.380 30.300 0.045 0.000 1.223 173 R HN 0.757 nan 8.270 nan 0.000 0.434 177 V N 4.934 124.830 119.914 -0.030 0.000 2.585 177 V HA 0.093 4.214 4.120 0.001 0.000 0.296 177 V C 0.515 176.647 176.094 0.064 0.000 1.035 177 V CA 0.410 62.726 62.300 0.027 0.000 1.084 177 V CB 0.428 32.261 31.823 0.016 0.000 0.953 177 V HN 0.623 nan 8.190 nan 0.000 0.483 178 L N 5.195 126.469 121.223 0.085 0.000 2.417 178 L HA 0.340 4.681 4.340 0.001 0.000 0.268 178 L C 0.891 177.784 176.870 0.039 0.000 1.158 178 L CA -0.047 54.836 54.840 0.072 0.000 0.819 178 L CB 1.151 43.244 42.059 0.056 0.000 1.112 178 L HN 0.815 nan 8.230 nan 0.000 0.458 179 S N 1.556 117.271 115.700 0.026 0.000 2.614 179 S HA 0.264 4.735 4.470 0.001 0.000 0.265 179 S C -1.894 172.713 174.600 0.012 0.000 1.303 179 S CA -1.133 57.076 58.200 0.016 0.000 1.000 179 S CB 1.124 64.329 63.200 0.009 0.000 0.935 179 S HN 0.413 nan 8.310 nan 0.000 0.551 180 P HA -0.071 nan 4.420 nan 0.000 0.218 180 P C 0.993 178.298 177.300 0.010 0.000 1.148 180 P CA 1.194 64.302 63.100 0.013 0.000 0.822 180 P CB 0.021 31.729 31.700 0.014 0.000 0.784 181 E N -0.784 119.419 120.200 0.006 0.000 2.028 181 E HA -0.141 4.209 4.350 0.001 0.000 0.191 181 E C 1.826 178.425 176.600 -0.001 0.000 0.988 181 E CA 0.826 57.229 56.400 0.004 0.000 0.799 181 E CB -1.248 28.453 29.700 0.001 0.000 0.755 181 E HN 0.097 nan 8.360 nan 0.000 0.447 182 L N 0.123 121.339 121.223 -0.012 0.000 2.141 182 L HA -0.110 4.231 4.340 0.001 0.000 0.209 182 L C 1.879 178.718 176.870 -0.052 0.000 1.094 182 L CA 1.454 56.274 54.840 -0.034 0.000 0.763 182 L CB -0.496 41.539 42.059 -0.040 0.000 0.908 182 L HN 0.221 nan 8.230 nan 0.000 0.437 183 C N -0.390 118.893 119.300 -0.029 0.000 2.413 183 C HA -0.171 4.290 4.460 0.001 0.000 0.276 183 C C 2.927 177.905 174.990 -0.020 0.000 1.236 183 C CA 1.180 60.182 59.018 -0.027 0.000 1.735 183 C CB -0.992 26.752 27.740 0.006 0.000 2.031 183 C HN 0.622 nan 8.230 nan 0.000 0.474 184 R N 1.044 121.546 120.500 0.004 0.000 2.083 184 R HA -0.200 4.141 4.340 0.001 0.000 0.237 184 R C 2.341 178.666 176.300 0.042 0.000 1.137 184 R CA 2.076 58.191 56.100 0.025 0.000 0.951 184 R CB -0.404 29.913 30.300 0.029 0.000 0.851 184 R HN 0.376 nan 8.270 nan 0.000 0.434 185 R N 0.778 121.297 120.500 0.032 0.000 2.091 185 R HA -0.057 4.284 4.340 0.001 0.000 0.238 185 R C 1.909 178.270 176.300 0.101 0.000 1.136 185 R CA 1.694 57.846 56.100 0.087 0.000 0.959 185 R CB -0.435 29.898 30.300 0.055 0.000 0.856 185 R HN 0.394 nan 8.270 nan 0.000 0.437 186 L N 0.707 121.829 121.223 -0.169 0.000 2.591 186 L HA 0.112 4.453 4.340 0.001 0.000 0.228 186 L C 0.389 176.990 176.870 -0.447 0.000 1.133 186 L CA -0.282 54.162 54.840 -0.660 0.000 0.880 186 L CB -0.403 41.268 42.059 -0.647 0.000 1.033 186 L HN 0.216 nan 8.230 nan 0.000 0.450 187 D N 1.522 121.881 120.400 -0.068 0.000 2.502 187 D HA 0.009 4.650 4.640 0.001 0.000 0.249 187 D C 1.218 177.577 176.300 0.098 0.000 1.188 187 D CA 1.526 55.537 54.000 0.019 0.000 0.890 187 D CB 0.850 41.688 40.800 0.063 0.000 1.140 187 D HN 0.383 nan 8.370 nan 0.000 0.505 188 G N 4.056 112.832 108.800 -0.040 0.000 2.213 188 G HA2 -0.231 3.730 3.960 0.001 0.000 0.236 188 G HA3 -0.231 3.730 3.960 0.001 0.000 0.236 188 G C 0.582 175.487 174.900 0.008 0.000 0.991 188 G CA 0.355 45.344 45.100 -0.184 0.000 0.629 188 G HN 0.591 nan 8.290 nan 0.000 0.517 189 W N -0.502 120.764 121.300 -0.057 0.000 1.948 189 W HA 0.785 5.446 4.660 0.001 0.000 0.300 189 W C -0.025 176.505 176.519 0.019 0.000 0.890 189 W CA -0.837 56.533 57.345 0.042 0.000 1.799 189 W CB -0.621 28.868 29.460 0.049 0.000 1.073 189 W HN 0.998 nan 8.180 nan 0.000 0.499 190 A N 2.326 125.083 122.820 -0.105 0.000 2.311 190 A HA 0.726 5.047 4.320 0.001 0.000 0.306 190 A C -1.075 176.488 177.584 -0.035 0.000 1.189 190 A CA -0.540 51.385 52.037 -0.187 0.000 0.791 190 A CB 0.851 19.652 19.000 -0.331 0.000 1.172 190 A HN 0.248 nan 8.150 nan 0.000 0.481 191 I N 2.514 123.009 120.570 -0.125 0.000 2.354 191 I HA 0.290 4.460 4.170 0.001 0.000 0.292 191 I C -0.109 175.865 176.117 -0.238 0.000 0.989 191 I CA -0.585 60.588 61.300 -0.211 0.000 1.188 191 I CB 1.873 39.722 38.000 -0.251 0.000 1.342 191 I HN 0.751 nan 8.210 nan 0.000 0.457 192 N N 5.428 123.905 118.700 -0.372 0.000 2.384 192 N HA 0.657 5.398 4.740 0.001 0.000 0.301 192 N C -1.418 173.915 175.510 -0.294 0.000 1.133 192 N CA -0.514 52.336 53.050 -0.333 0.000 0.853 192 N CB 1.868 40.110 38.487 -0.409 0.000 1.241 192 N HN 0.497 nan 8.380 nan 0.000 0.502 193 I N 1.706 122.216 120.570 -0.101 0.000 2.545 193 I HA 0.492 4.663 4.170 0.001 0.000 0.292 193 I C -1.236 174.936 176.117 0.091 0.000 1.040 193 I CA -0.265 61.010 61.300 -0.041 0.000 1.068 193 I CB 1.196 39.190 38.000 -0.011 0.000 1.251 193 I HN 0.896 nan 8.210 nan 0.000 0.424 194 H N 3.156 122.293 119.070 0.112 0.000 2.990 194 H HA 0.650 5.207 4.556 0.001 0.000 0.343 194 H C -1.184 174.187 175.328 0.071 0.000 1.270 194 H CA -0.928 55.165 56.048 0.075 0.000 1.118 194 H CB 0.546 30.306 29.762 -0.003 0.000 1.861 194 H HN 0.675 nan 8.280 nan 0.000 0.544 195 H N -0.378 118.907 119.070 0.358 0.000 2.607 195 H HA 0.725 5.282 4.556 0.001 0.000 0.367 195 H C -0.763 174.730 175.328 0.274 0.000 1.181 195 H CA -0.472 55.724 56.048 0.247 0.000 1.402 195 H CB 0.885 30.754 29.762 0.178 0.000 1.474 195 H HN 0.557 nan 8.280 nan 0.000 0.596 196 S N 1.993 117.883 115.700 0.316 0.000 2.779 196 S HA 0.405 4.875 4.470 0.001 0.000 0.293 196 S C -0.746 173.971 174.600 0.195 0.000 1.150 196 S CA -0.758 57.571 58.200 0.215 0.000 1.057 196 S CB 0.377 63.653 63.200 0.126 0.000 1.021 196 S HN 0.545 nan 8.310 nan 0.000 0.485 197 L N 2.453 123.791 121.223 0.192 0.000 2.267 197 L HA 0.707 5.048 4.340 0.001 0.000 0.264 197 L C -0.672 176.209 176.870 0.018 0.000 1.021 197 L CA -1.054 53.890 54.840 0.172 0.000 0.861 197 L CB 0.945 43.202 42.059 0.330 0.000 1.443 197 L HN 0.423 nan 8.230 nan 0.000 0.475 202 K N 1.094 121.615 120.400 0.202 0.000 2.767 202 K HA 0.758 5.079 4.320 0.001 0.000 0.286 202 K C -0.514 176.138 176.600 0.087 0.000 1.177 202 K CA -0.225 56.129 56.287 0.111 0.000 1.078 202 K CB 1.135 33.669 32.500 0.056 0.000 1.358 202 K HN 2.068 nan 8.250 nan 0.000 0.531 203 G N -0.381 108.466 108.800 0.079 0.000 2.360 203 G HA2 0.681 4.642 3.960 0.001 0.000 0.276 203 G HA3 0.681 4.642 3.960 0.001 0.000 0.276 203 G C -0.706 174.215 174.900 0.035 0.000 1.256 203 G CA 0.379 45.508 45.100 0.049 0.000 0.890 203 G HN 1.625 nan 8.290 nan 0.000 0.486 204 A N 0.239 123.066 122.820 0.012 0.000 2.511 204 A HA 0.539 4.860 4.320 0.001 0.000 0.242 204 A C 0.773 178.339 177.584 -0.029 0.000 1.069 204 A CA 1.011 53.041 52.037 -0.011 0.000 0.763 204 A CB -0.310 18.672 19.000 -0.030 0.000 1.001 204 A HN 1.458 nan 8.150 nan 0.000 0.498 205 K N 1.048 121.428 120.400 -0.035 0.000 4.361 205 K HA -0.129 4.192 4.320 0.001 0.000 0.294 205 K C -2.370 174.231 176.600 0.003 0.000 0.970 205 K CA 0.832 57.104 56.287 -0.024 0.000 0.913 205 K CB -1.288 31.076 32.500 -0.227 0.000 1.583 205 K HN 0.559 nan 8.250 nan 0.000 0.438 206 P HA -0.138 nan 4.420 nan 0.000 0.217 206 P C 1.242 178.303 177.300 -0.398 0.000 1.151 206 P CA 1.098 64.055 63.100 -0.238 0.000 0.828 206 P CB -0.016 31.472 31.700 -0.354 0.000 0.788 207 Y N -1.138 119.085 120.300 -0.128 0.000 2.293 207 Y HA -0.166 4.385 4.550 0.001 0.000 0.291 207 Y C 2.519 178.338 175.900 -0.134 0.000 1.137 207 Y CA 1.474 59.488 58.100 -0.143 0.000 1.202 207 Y CB -1.337 37.049 38.460 -0.124 0.000 0.990 207 Y HN 0.127 nan 8.280 nan 0.000 0.537 208 H N -0.817 118.252 119.070 -0.001 0.000 2.389 208 H HA -0.121 4.436 4.556 0.001 0.000 0.299 208 H C 2.007 177.290 175.328 -0.075 0.000 1.081 208 H CA 1.639 57.691 56.048 0.007 0.000 1.345 208 H CB -0.257 29.506 29.762 0.002 0.000 1.393 208 H HN 0.373 nan 8.280 nan 0.000 0.520 209 Q N -0.180 119.525 119.800 -0.159 0.000 2.119 209 Q HA -0.067 4.274 4.340 0.001 0.000 0.201 209 Q C 2.508 178.012 176.000 -0.827 0.000 0.972 209 Q CA 0.971 56.502 55.803 -0.454 0.000 0.847 209 Q CB -0.023 28.352 28.738 -0.606 0.000 0.903 209 Q HN 0.515 nan 8.270 nan 0.000 0.433 210 A N 0.405 122.673 122.820 -0.920 0.000 1.877 210 A HA -0.234 4.087 4.320 0.001 0.000 0.216 210 A C 1.899 179.434 177.584 -0.082 0.000 1.186 210 A CA 1.390 53.138 52.037 -0.482 0.000 0.620 210 A CB -0.961 17.937 19.000 -0.170 0.000 0.822 210 A HN 0.496 nan 8.150 nan 0.000 0.443 211 Y N 1.684 121.910 120.300 -0.123 0.000 2.081 211 Y HA -0.288 4.263 4.550 0.001 0.000 0.280 211 Y C 2.219 178.111 175.900 -0.014 0.000 1.163 211 Y CA 2.345 60.418 58.100 -0.044 0.000 1.135 211 Y CB -0.385 38.049 38.460 -0.043 0.000 0.970 211 Y HN 0.338 nan 8.280 nan 0.000 0.498 212 N N 0.374 119.027 118.700 -0.078 0.000 2.223 212 N HA -0.167 4.574 4.740 0.001 0.000 0.185 212 N C 1.760 177.212 175.510 -0.098 0.000 1.016 212 N CA 1.536 54.515 53.050 -0.119 0.000 0.863 212 N CB -0.373 38.121 38.487 0.013 0.000 0.983 212 N HN 0.259 nan 8.380 nan 0.000 0.429 213 K N 0.359 120.744 120.400 -0.024 0.000 2.296 213 K HA 0.027 4.348 4.320 0.001 0.000 0.200 213 K C 0.647 177.264 176.600 0.027 0.000 1.048 213 K CA 0.897 57.233 56.287 0.080 0.000 0.966 213 K CB -0.296 32.395 32.500 0.319 0.000 0.754 213 K HN 0.207 nan 8.250 nan 0.000 0.466 214 G N 0.570 109.346 108.800 -0.040 0.000 2.165 214 G HA2 -0.214 3.747 3.960 0.001 0.000 0.226 214 G HA3 -0.214 3.747 3.960 0.001 0.000 0.226 214 G C 0.032 174.937 174.900 0.010 0.000 1.035 214 G CA 0.093 45.154 45.100 -0.065 0.000 0.744 214 G HN 0.562 nan 8.290 nan 0.000 0.501 215 V N -2.851 117.100 119.914 0.062 0.000 3.139 215 V HA 0.678 4.799 4.120 0.001 0.000 0.307 215 V C 0.579 176.701 176.094 0.046 0.000 1.095 215 V CA -0.388 61.962 62.300 0.082 0.000 1.160 215 V CB 1.160 33.073 31.823 0.150 0.000 1.003 215 V HN 0.310 nan 8.190 nan 0.000 0.489 219 G N 0.223 109.100 108.800 0.128 0.000 2.730 219 G HA2 1.116 5.077 3.960 0.001 0.000 0.289 219 G HA3 1.116 5.077 3.960 0.001 0.000 0.289 219 G C -0.746 174.235 174.900 0.136 0.000 1.341 219 G CA -0.404 44.759 45.100 0.105 0.000 0.932 219 G HN 2.202 nan 8.290 nan 0.000 0.481 220 A N -0.656 122.215 122.820 0.084 0.000 2.572 220 A HA 0.860 5.181 4.320 0.001 0.000 0.295 220 A C -0.746 176.821 177.584 -0.030 0.000 1.072 220 A CA -0.547 51.523 52.037 0.055 0.000 0.691 220 A CB 1.851 20.893 19.000 0.070 0.000 1.291 220 A HN 0.854 nan 8.150 nan 0.000 0.404 221 T N 1.303 115.761 114.554 -0.159 0.000 2.881 221 T HA 0.663 5.014 4.350 0.001 0.000 0.291 221 T C -0.239 174.340 174.700 -0.202 0.000 0.990 221 T CA 0.177 62.154 62.100 -0.204 0.000 0.976 221 T CB 1.417 70.096 68.868 -0.316 0.000 0.970 221 T HN 1.399 nan 8.240 nan 0.000 0.438 222 A N 3.663 126.430 122.820 -0.088 0.000 2.305 222 A HA 0.851 5.172 4.320 0.001 0.000 0.322 222 A C -0.446 177.119 177.584 -0.031 0.000 1.187 222 A CA -0.546 51.435 52.037 -0.093 0.000 0.825 222 A CB 0.179 19.110 19.000 -0.114 0.000 1.164 222 A HN 1.104 nan 8.150 nan 0.000 0.498 223 H N -1.210 117.760 119.070 -0.166 0.000 3.037 223 H HA 0.638 5.194 4.556 0.002 0.000 0.355 223 H C -1.687 173.553 175.328 -0.147 0.000 1.263 223 H CA -0.925 55.037 56.048 -0.144 0.000 1.129 223 H CB 0.220 29.964 29.762 -0.030 0.000 1.861 223 H HN 0.442 nan 8.280 nan 0.000 0.546 224 Y N 0.737 121.085 120.300 0.081 0.000 2.379 224 Y HA 0.152 4.703 4.550 0.001 0.000 0.337 224 Y C 0.775 176.718 175.900 0.073 0.000 1.238 224 Y CA -0.414 57.702 58.100 0.027 0.000 1.405 224 Y CB 0.476 38.987 38.460 0.085 0.000 1.310 224 Y HN 0.459 nan 8.280 nan 0.000 0.569 225 I N 3.953 124.627 120.570 0.173 0.000 2.441 225 I HA 0.074 4.245 4.170 0.001 0.000 0.287 225 I C -0.015 176.176 176.117 0.123 0.000 1.049 225 I CA -0.051 61.319 61.300 0.116 0.000 1.381 225 I CB 0.385 38.384 38.000 -0.002 0.000 1.409 225 I HN 0.829 nan 8.210 nan 0.000 0.523 226 N N 4.947 123.727 118.700 0.134 0.000 3.387 226 N HA 0.242 4.983 4.740 0.001 0.000 0.322 226 N C 0.132 175.686 175.510 0.073 0.000 1.588 226 N CA -0.640 52.464 53.050 0.089 0.000 0.778 226 N CB 0.080 38.625 38.487 0.097 0.000 1.883 226 N HN 0.191 nan 8.380 nan 0.000 0.628 227 N N -0.268 118.465 118.700 0.055 0.000 2.309 227 N HA -0.050 4.691 4.740 0.001 0.000 0.182 227 N C -0.859 174.675 175.510 0.040 0.000 1.018 227 N CA 0.839 53.914 53.050 0.042 0.000 0.876 227 N CB -0.429 38.077 38.487 0.033 0.000 0.972 227 N HN 0.544 nan 8.380 nan 0.000 0.434 228 D N 1.562 121.988 120.400 0.043 0.000 2.358 228 D HA -0.004 4.637 4.640 0.001 0.000 0.258 228 D C 0.237 176.556 176.300 0.032 0.000 1.223 228 D CA -0.300 53.716 54.000 0.027 0.000 0.886 228 D CB 1.020 41.831 40.800 0.018 0.000 1.120 228 D HN -0.019 nan 8.370 nan 0.000 0.482 229 L N 3.956 125.188 121.223 0.016 0.000 2.534 229 L HA -0.028 4.312 4.340 0.001 0.000 0.271 229 L C 0.482 177.337 176.870 -0.024 0.000 1.178 229 L CA 0.373 55.224 54.840 0.018 0.000 0.907 229 L CB -0.183 41.875 42.059 -0.001 0.000 1.164 229 L HN 0.337 nan 8.230 nan 0.000 0.482 230 D N 3.049 123.473 120.400 0.040 0.000 3.059 230 D HA -0.229 4.412 4.640 0.001 0.000 0.220 230 D C 0.097 176.217 176.300 -0.300 0.000 1.169 230 D CA 1.458 55.426 54.000 -0.054 0.000 0.902 230 D CB -0.646 39.932 40.800 -0.370 0.000 1.116 230 D HN 0.859 nan 8.370 nan 0.000 0.417 231 E N -0.815 119.243 120.200 -0.236 0.000 3.254 231 E HA 0.317 4.668 4.350 0.001 0.000 0.184 231 E C 0.935 177.476 176.600 -0.098 0.000 0.967 231 E CA -0.023 56.258 56.400 -0.198 0.000 1.311 231 E CB 0.760 30.403 29.700 -0.094 0.000 1.071 231 E HN 0.208 nan 8.360 nan 0.000 0.456 232 G N 1.932 110.711 108.800 -0.036 0.000 2.588 232 G HA2 0.276 4.236 3.960 0.001 0.000 0.281 232 G HA3 0.276 4.236 3.960 0.001 0.000 0.281 232 G C -2.524 172.485 174.900 0.183 0.000 1.236 232 G CA -1.363 43.839 45.100 0.169 0.000 0.969 232 G HN -0.160 nan 8.290 nan 0.000 0.504 233 P HA -0.048 nan 4.420 nan 0.000 0.252 233 P C -0.081 177.349 177.300 0.216 0.000 1.147 233 P CA 0.601 63.844 63.100 0.238 0.000 0.779 233 P CB 0.034 31.941 31.700 0.345 0.000 0.733 234 I N 4.541 125.188 120.570 0.128 0.000 2.533 234 I HA 0.033 4.204 4.170 0.001 0.000 0.284 234 I C 1.725 177.873 176.117 0.051 0.000 1.109 234 I CA 0.251 61.601 61.300 0.082 0.000 1.412 234 I CB 0.503 38.526 38.000 0.039 0.000 1.396 234 I HN 0.382 nan 8.210 nan 0.000 0.543 235 I N 5.186 125.758 120.570 0.004 0.000 3.039 235 I HA 0.284 4.455 4.170 0.001 0.000 0.270 235 I C 0.793 176.946 176.117 0.061 0.000 1.150 235 I CA 0.303 61.599 61.300 -0.007 0.000 1.448 235 I CB 0.231 38.151 38.000 -0.133 0.000 1.197 235 I HN 0.623 nan 8.210 nan 0.000 0.450 236 A N 0.635 123.480 122.820 0.042 0.000 2.547 236 A HA 0.740 5.061 4.320 0.001 0.000 0.297 236 A C -1.269 176.327 177.584 0.020 0.000 1.056 236 A CA -0.440 51.639 52.037 0.070 0.000 0.688 236 A CB 1.547 20.605 19.000 0.095 0.000 1.282 236 A HN 0.149 nan 8.150 nan 0.000 0.400 237 Q N -0.077 119.738 119.800 0.025 0.000 2.421 237 Q HA 0.724 5.065 4.340 0.001 0.000 0.280 237 Q C -0.303 175.709 176.000 0.019 0.000 1.085 237 Q CA -0.853 54.956 55.803 0.010 0.000 0.807 237 Q CB 2.902 31.644 28.738 0.007 0.000 1.405 237 Q HN 1.259 nan 8.270 nan 0.000 0.419 238 G N -0.104 108.707 108.800 0.018 0.000 2.677 238 G HA2 0.646 4.607 3.960 0.001 0.000 0.291 238 G HA3 0.646 4.607 3.960 0.001 0.000 0.291 238 G C -1.381 173.536 174.900 0.028 0.000 1.435 238 G CA -0.441 44.672 45.100 0.022 0.000 0.826 238 G HN 0.554 nan 8.290 nan 0.000 0.491 239 V N -2.294 117.635 119.914 0.025 0.000 3.141 239 V HA 0.971 5.092 4.120 0.001 0.000 0.312 239 V C -1.099 175.005 176.094 0.016 0.000 1.157 239 V CA -1.226 61.090 62.300 0.027 0.000 1.041 239 V CB 2.048 33.885 31.823 0.023 0.000 1.071 239 V HN 0.880 nan 8.190 nan 0.000 0.441 240 E N 0.775 120.980 120.200 0.009 0.000 2.224 240 E HA 0.613 4.963 4.350 0.001 0.000 0.265 240 E C -1.116 175.459 176.600 -0.042 0.000 0.878 240 E CA -0.616 55.775 56.400 -0.015 0.000 0.759 240 E CB 2.119 31.806 29.700 -0.022 0.000 1.164 240 E HN 0.801 nan 8.360 nan 0.000 0.414 241 V N 4.792 124.677 119.914 -0.048 0.000 2.599 241 V HA 0.261 4.382 4.120 0.001 0.000 0.300 241 V C 0.278 176.275 176.094 -0.162 0.000 1.034 241 V CA 0.327 62.589 62.300 -0.065 0.000 1.115 241 V CB 0.523 32.327 31.823 -0.032 0.000 0.934 241 V HN 0.558 nan 8.190 nan 0.000 0.485 242 V N 2.100 121.900 119.914 -0.191 0.000 3.160 242 V HA 1.010 5.130 4.120 0.001 0.000 0.310 242 V C -1.010 175.001 176.094 -0.137 0.000 1.181 242 V CA -0.845 61.212 62.300 -0.405 0.000 1.047 242 V CB 2.415 33.960 31.823 -0.462 0.000 1.068 242 V HN 0.863 nan 8.190 nan 0.000 0.441 243 D N -1.037 119.367 120.400 0.007 0.000 2.744 243 D HA 0.348 4.989 4.640 0.001 0.000 0.304 243 D C 0.995 177.299 176.300 0.007 0.000 1.179 243 D CA 0.097 54.114 54.000 0.027 0.000 1.024 243 D CB 0.360 41.123 40.800 -0.062 0.000 1.453 243 D HN 0.821 nan 8.370 nan 0.000 0.529 244 H N -0.889 118.201 119.070 0.035 0.000 2.489 244 H HA -0.089 4.467 4.556 0.001 0.000 0.295 244 H C 1.152 176.414 175.328 -0.110 0.000 1.082 244 H CA 1.687 57.720 56.048 -0.025 0.000 1.295 244 H CB -0.374 29.361 29.762 -0.046 0.000 1.380 244 H HN 0.345 nan 8.280 nan 0.000 0.548 245 S N 0.244 115.601 115.700 -0.571 0.000 2.522 245 S HA -0.089 4.381 4.470 0.001 0.000 0.227 245 S C 0.306 174.565 174.600 -0.568 0.000 0.986 245 S CA -0.257 57.633 58.200 -0.517 0.000 0.929 245 S CB -0.685 62.227 63.200 -0.481 0.000 0.769 245 S HN 0.483 nan 8.310 nan 0.000 0.529 246 H N 1.459 120.336 119.070 -0.320 0.000 3.004 246 H HA 0.394 4.950 4.556 0.001 0.000 0.267 246 H C -0.411 174.775 175.328 -0.236 0.000 1.165 246 H CA -0.348 55.572 56.048 -0.213 0.000 1.450 246 H CB -0.281 29.417 29.762 -0.107 0.000 1.488 246 H HN 0.277 nan 8.280 nan 0.000 0.478 247 Y N 3.801 124.039 120.300 -0.102 0.000 2.258 247 Y HA 0.034 4.585 4.550 0.001 0.000 0.345 247 Y C -0.913 174.742 175.900 -0.408 0.000 1.303 247 Y CA -2.149 55.697 58.100 -0.425 0.000 1.537 247 Y CB -0.210 38.023 38.460 -0.378 0.000 1.383 247 Y HN 0.508 nan 8.280 nan 0.000 0.606 248 P HA -0.202 nan 4.420 nan 0.000 0.216 248 P C 1.180 178.295 177.300 -0.309 0.000 1.154 248 P CA 1.906 64.743 63.100 -0.439 0.000 0.865 248 P CB 0.315 31.503 31.700 -0.855 0.000 0.789 249 E N -0.622 119.438 120.200 -0.233 0.000 2.150 249 E HA -0.145 4.206 4.350 0.001 0.000 0.193 249 E C 1.574 178.086 176.600 -0.146 0.000 0.985 249 E CA 0.958 57.255 56.400 -0.172 0.000 0.814 249 E CB -0.731 28.896 29.700 -0.121 0.000 0.752 249 E HN 0.381 nan 8.360 nan 0.000 0.466 250 D N 0.665 121.014 120.400 -0.084 0.000 2.144 250 D HA -0.112 4.529 4.640 0.001 0.000 0.200 250 D C 2.213 178.494 176.300 -0.032 0.000 0.978 250 D CA 0.548 54.536 54.000 -0.019 0.000 0.833 250 D CB -0.127 40.696 40.800 0.038 0.000 0.961 250 D HN 0.198 nan 8.370 nan 0.000 0.470 251 L N 0.559 121.733 121.223 -0.082 0.000 2.056 251 L HA -0.110 4.231 4.340 0.001 0.000 0.207 251 L C 2.591 179.199 176.870 -0.436 0.000 1.078 251 L CA 0.668 55.435 54.840 -0.121 0.000 0.749 251 L CB -0.284 41.787 42.059 0.019 0.000 0.901 251 L HN -0.021 nan 8.230 nan 0.000 0.433 252 I N -0.084 120.100 120.570 -0.643 0.000 2.226 252 I HA -0.289 3.882 4.170 0.001 0.000 0.245 252 I C 2.800 178.583 176.117 -0.555 0.000 1.100 252 I CA 1.170 61.887 61.300 -0.972 0.000 1.374 252 I CB -0.451 37.199 38.000 -0.584 0.000 1.057 252 I HN 0.199 nan 8.210 nan 0.000 0.413 253 A N 0.629 123.255 122.820 -0.324 0.000 1.902 253 A HA -0.195 4.126 4.320 0.001 0.000 0.217 253 A C 2.310 179.785 177.584 -0.182 0.000 1.181 253 A CA 1.488 53.395 52.037 -0.216 0.000 0.623 253 A CB -0.324 18.599 19.000 -0.129 0.000 0.818 253 A HN 0.209 nan 8.150 nan 0.000 0.443 254 K N -0.562 119.744 120.400 -0.156 0.000 2.097 254 K HA -0.077 4.244 4.320 0.001 0.000 0.205 254 K C 2.145 178.692 176.600 -0.088 0.000 1.050 254 K CA 1.147 57.373 56.287 -0.103 0.000 0.938 254 K CB -0.979 31.455 32.500 -0.109 0.000 0.718 254 K HN 0.470 nan 8.250 nan 0.000 0.442 255 G N 1.826 110.543 108.800 -0.138 0.000 2.469 255 G HA2 -0.288 3.673 3.960 0.001 0.000 0.219 255 G HA3 -0.288 3.673 3.960 0.001 0.000 0.219 255 G C 1.678 176.551 174.900 -0.046 0.000 1.150 255 G CA 0.620 45.715 45.100 -0.009 0.000 0.763 255 G HN 0.286 nan 8.290 nan 0.000 0.561 256 R N 0.342 120.706 120.500 -0.227 0.000 2.073 256 R HA -0.052 4.289 4.340 0.001 0.000 0.234 256 R C 2.283 178.533 176.300 -0.084 0.000 1.134 256 R CA 1.398 57.279 56.100 -0.366 0.000 0.952 256 R CB -0.388 29.533 30.300 -0.631 0.000 0.850 256 R HN 0.265 nan 8.270 nan 0.000 0.433 257 D N 0.834 121.194 120.400 -0.066 0.000 2.133 257 D HA -0.187 4.454 4.640 0.001 0.000 0.195 257 D C 1.774 178.089 176.300 0.025 0.000 0.997 257 D CA 1.134 55.129 54.000 -0.009 0.000 0.840 257 D CB -0.184 40.603 40.800 -0.022 0.000 0.947 257 D HN 0.121 nan 8.370 nan 0.000 0.452 258 I N 1.070 121.658 120.570 0.029 0.000 2.500 258 I HA -0.116 4.055 4.170 0.001 0.000 0.252 258 I C 1.894 178.051 176.117 0.066 0.000 1.142 258 I CA 0.931 62.258 61.300 0.044 0.000 1.451 258 I CB -0.131 37.898 38.000 0.050 0.000 1.093 258 I HN -0.079 nan 8.210 nan 0.000 0.430 259 E N -0.500 119.762 120.200 0.103 0.000 2.077 259 E HA -0.242 4.109 4.350 0.001 0.000 0.193 259 E C 2.381 179.047 176.600 0.110 0.000 0.989 259 E CA 1.729 58.209 56.400 0.133 0.000 0.800 259 E CB -0.309 29.536 29.700 0.241 0.000 0.746 259 E HN 0.523 nan 8.360 nan 0.000 0.452 260 C N 0.575 119.957 119.300 0.136 0.000 2.413 260 C HA -0.147 4.314 4.460 0.001 0.000 0.277 260 C C 2.656 177.672 174.990 0.042 0.000 1.228 260 C CA 0.493 59.571 59.018 0.099 0.000 1.731 260 C CB -0.840 26.968 27.740 0.113 0.000 2.042 260 C HN 0.426 nan 8.230 nan 0.000 0.468 261 L N 0.816 122.058 121.223 0.033 0.000 2.046 261 L HA -0.101 4.240 4.340 0.001 0.000 0.208 261 L C 2.468 179.325 176.870 -0.022 0.000 1.077 261 L CA 2.273 57.117 54.840 0.006 0.000 0.747 261 L CB -1.174 40.891 42.059 0.010 0.000 0.896 261 L HN 0.313 nan 8.230 nan 0.000 0.432 262 T N -0.248 114.299 114.554 -0.011 0.000 2.770 262 T HA -0.143 4.208 4.350 0.001 0.000 0.263 262 T C 1.798 176.460 174.700 -0.064 0.000 1.039 262 T CA 1.489 63.570 62.100 -0.032 0.000 1.142 262 T CB -0.424 68.437 68.868 -0.012 0.000 0.868 262 T HN 0.290 nan 8.240 nan 0.000 0.435 263 L N 1.711 122.905 121.223 -0.049 0.000 2.012 263 L HA 0.009 4.350 4.340 0.001 0.000 0.210 263 L C 2.618 179.432 176.870 -0.094 0.000 1.073 263 L CA 1.978 56.775 54.840 -0.072 0.000 0.748 263 L CB -1.110 40.920 42.059 -0.048 0.000 0.891 263 L HN 0.234 nan 8.230 nan 0.000 0.431 264 A N -0.465 122.310 122.820 -0.075 0.000 1.908 264 A HA -0.248 4.072 4.320 0.001 0.000 0.218 264 A C 2.420 179.904 177.584 -0.168 0.000 1.181 264 A CA 1.962 53.945 52.037 -0.089 0.000 0.627 264 A CB -0.571 18.400 19.000 -0.048 0.000 0.818 264 A HN 0.523 nan 8.150 nan 0.000 0.445 265 R N -0.641 119.727 120.500 -0.219 0.000 2.073 265 R HA -0.103 4.238 4.340 0.001 0.000 0.234 265 R C 2.520 178.427 176.300 -0.656 0.000 1.134 265 R CA 1.350 57.182 56.100 -0.447 0.000 0.952 265 R CB -0.498 29.580 30.300 -0.370 0.000 0.850 265 R HN 0.519 nan 8.270 nan 0.000 0.433 266 A N 0.551 123.167 122.820 -0.340 0.000 1.902 266 A HA -0.106 4.215 4.320 0.001 0.000 0.217 266 A C 2.350 179.869 177.584 -0.107 0.000 1.181 266 A CA 1.338 53.272 52.037 -0.172 0.000 0.623 266 A CB -0.510 18.423 19.000 -0.113 0.000 0.818 266 A HN 0.130 nan 8.150 nan 0.000 0.443 267 V N -0.050 119.791 119.914 -0.122 0.000 2.407 267 V HA -0.185 3.936 4.120 0.001 0.000 0.248 267 V C 2.774 178.860 176.094 -0.014 0.000 1.055 267 V CA 1.903 64.169 62.300 -0.056 0.000 1.049 267 V CB -1.362 30.417 31.823 -0.074 0.000 0.662 267 V HN 0.621 nan 8.190 nan 0.000 0.455 268 G N -1.213 107.520 108.800 -0.113 0.000 2.421 268 G HA2 -0.261 3.700 3.960 0.001 0.000 0.216 268 G HA3 -0.261 3.700 3.960 0.001 0.000 0.216 268 G C 1.393 176.311 174.900 0.031 0.000 1.171 268 G CA 0.964 46.011 45.100 -0.088 0.000 0.775 268 G HN 0.479 nan 8.290 nan 0.000 0.543 269 Y N 0.260 120.577 120.300 0.029 0.000 2.165 269 Y HA -0.118 4.433 4.550 0.001 0.000 0.286 269 Y C 2.521 178.446 175.900 0.041 0.000 1.155 269 Y CA 0.968 59.082 58.100 0.023 0.000 1.164 269 Y CB -1.343 37.122 38.460 0.009 0.000 0.978 269 Y HN 0.485 nan 8.280 nan 0.000 0.513 270 H N 0.201 119.364 119.070 0.155 0.000 2.321 270 H HA -0.114 4.442 4.556 0.001 0.000 0.300 270 H C 2.128 177.509 175.328 0.089 0.000 1.087 270 H CA 2.280 58.404 56.048 0.126 0.000 1.319 270 H CB -0.292 29.552 29.762 0.137 0.000 1.379 270 H HN 0.369 nan 8.280 nan 0.000 0.501 271 I N -1.492 119.221 120.570 0.238 0.000 2.761 271 I HA -0.028 4.143 4.170 0.001 0.000 0.261 271 I C 0.987 177.155 176.117 0.085 0.000 1.198 271 I CA 1.289 62.690 61.300 0.169 0.000 1.482 271 I CB -0.198 37.880 38.000 0.129 0.000 1.100 271 I HN 0.196 nan 8.210 nan 0.000 0.445 272 E N 1.438 121.683 120.200 0.075 0.000 2.494 272 E HA 0.072 4.423 4.350 0.001 0.000 0.193 272 E C -0.195 176.419 176.600 0.024 0.000 1.074 272 E CA -0.232 56.202 56.400 0.057 0.000 0.867 272 E CB 0.116 29.868 29.700 0.086 0.000 0.924 272 E HN 0.293 nan 8.360 nan 0.000 0.502 273 R N 0.029 120.505 120.500 -0.039 0.000 3.423 273 R HA -0.212 4.129 4.340 0.001 0.000 0.271 273 R C 0.182 176.385 176.300 -0.161 0.000 1.093 273 R CA 0.537 56.555 56.100 -0.137 0.000 0.730 273 R CB -2.248 28.010 30.300 -0.071 0.000 1.190 273 R HN 0.355 nan 8.270 nan 0.000 0.437 274 R N -0.782 119.647 120.500 -0.118 0.000 2.365 274 R HA 0.200 4.541 4.340 0.001 0.000 0.223 274 R C 0.493 176.737 176.300 -0.094 0.000 0.899 274 R CA 0.193 56.267 56.100 -0.043 0.000 1.059 274 R CB 0.938 31.244 30.300 0.010 0.000 1.086 274 R HN -0.070 nan 8.270 nan 0.000 0.522 275 V N 1.745 121.520 119.914 -0.233 0.000 2.472 275 V HA 0.406 4.527 4.120 0.001 0.000 0.290 275 V C -0.704 175.191 176.094 -0.331 0.000 1.037 275 V CA -0.491 61.751 62.300 -0.096 0.000 0.908 275 V CB 1.234 33.130 31.823 0.121 0.000 0.985 275 V HN -0.057 nan 8.190 nan 0.000 0.454 276 F N 3.172 123.115 119.950 -0.013 0.000 2.565 276 F HA 0.586 5.114 4.527 0.002 0.000 0.313 276 F C -0.095 175.714 175.800 0.015 0.000 1.091 276 F CA -0.847 57.161 58.000 0.012 0.000 0.915 276 F CB 1.636 40.610 39.000 -0.042 0.000 1.208 276 F HN 0.191 nan 8.300 nan 0.000 0.453 277 L N 2.863 124.248 121.223 0.270 0.000 2.360 277 L HA 0.303 4.644 4.340 0.001 0.000 0.276 277 L C -0.308 176.741 176.870 0.298 0.000 1.121 277 L CA -0.149 54.820 54.840 0.215 0.000 0.845 277 L CB 0.542 42.679 42.059 0.131 0.000 1.143 277 L HN 0.557 nan 8.230 nan 0.000 0.452 278 N N 2.922 121.756 118.700 0.225 0.000 2.609 278 N HA 0.495 5.236 4.740 0.001 0.000 0.268 278 N C 0.055 175.687 175.510 0.203 0.000 1.106 278 N CA 0.576 53.801 53.050 0.291 0.000 0.823 278 N CB 1.215 39.805 38.487 0.172 0.000 1.263 278 N HN 0.823 nan 8.380 nan 0.000 0.533 279 A N 3.395 126.328 122.820 0.189 0.000 5.251 279 A HA -0.355 3.966 4.320 0.001 0.000 0.334 279 A C 0.947 178.604 177.584 0.121 0.000 1.764 279 A CA 1.808 53.925 52.037 0.135 0.000 0.708 279 A CB -1.506 17.565 19.000 0.118 0.000 1.420 279 A HN 0.842 nan 8.150 nan 0.000 0.394 280 N N 1.800 120.564 118.700 0.105 0.000 2.276 280 N HA 0.154 4.895 4.740 0.001 0.000 0.212 280 N C 0.329 175.903 175.510 0.106 0.000 1.127 280 N CA 0.752 53.862 53.050 0.100 0.000 0.834 280 N CB -0.052 38.481 38.487 0.077 0.000 1.014 280 N HN 0.958 nan 8.380 nan 0.000 0.491 281 R N -0.918 119.649 120.500 0.113 0.000 3.045 281 R HA 0.620 4.961 4.340 0.001 0.000 0.245 281 R C -0.659 175.708 176.300 0.113 0.000 1.333 281 R CA -0.808 55.353 56.100 0.101 0.000 1.036 281 R CB 0.106 30.447 30.300 0.069 0.000 1.340 281 R HN 0.020 nan 8.270 nan 0.000 0.488 282 T N -1.880 112.720 114.554 0.076 0.000 2.908 282 T HA 0.609 4.960 4.350 0.001 0.000 0.290 282 T C -0.524 174.133 174.700 -0.073 0.000 1.034 282 T CA -0.786 61.347 62.100 0.055 0.000 1.010 282 T CB 1.836 70.777 68.868 0.122 0.000 1.068 282 T HN 0.255 nan 8.240 nan 0.000 0.481 283 V N 2.056 121.871 119.914 -0.166 0.000 2.459 283 V HA 0.603 4.724 4.120 0.001 0.000 0.295 283 V C -0.473 175.553 176.094 -0.114 0.000 1.029 283 V CA -0.745 61.374 62.300 -0.301 0.000 0.874 283 V CB 1.728 33.125 31.823 -0.710 0.000 0.985 283 V HN 0.887 nan 8.190 nan 0.000 0.438 284 V N 6.565 126.367 119.914 -0.187 0.000 2.349 284 V HA 0.470 4.591 4.120 0.001 0.000 0.284 284 V C -0.075 175.893 176.094 -0.209 0.000 1.014 284 V CA -0.289 61.895 62.300 -0.194 0.000 0.826 284 V CB 1.229 32.813 31.823 -0.398 0.000 1.009 284 V HN 0.632 nan 8.190 nan 0.000 0.431 285 L N 0.000 121.194 121.223 -0.048 0.000 2.949 285 L HA 0.000 4.341 4.340 0.001 0.000 0.249 285 L CA 0.000 54.807 54.840 -0.055 0.000 0.813 285 L CB 0.000 42.121 42.059 0.103 0.000 0.961 285 L HN 0.000 nan 8.230 nan 0.000 0.502