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 3pw3_1_A DATA FIRST_RESID 32 DATA SEQUENCE EGFVFTTVKE NPITSVKNQN RAGTCWCYSS YSFLESELLR XGKGEYDLSE DATA SEQUENCE XFTVYNTYLD RADAAVRTHG DVSFSQGGSF YDALYGXETF GLVPEEEXRP DATA SEQUENCE GXXYADTLSN HTELSALTDA XVAAIAKGKL RKLQSDENNA XLWKKAVAAV DATA SEQUENCE HQIYLGVPPE KFTYKGKEYT PKSFFESTGL KASDYVSLTS YTHHPFYTQF DATA SEQUENCE PLEIQDNWRH GXSYNLPLDE FXEVFDNAIN TGYTIAWGSD VSESGFTRDG DATA SEQUENCE VAVXPDDEKV QELSGSDXAH WLKLKPEEKK LNTKPQPQKW CTQAERQLAY DATA SEQUENCE DNYETTDDHG XQIYGIAKDQ EGNEYYXVKN SWGTNSKYNG IWYASKAFVR DATA SEQUENCE YKTXNIVVHK DALPKAIKAK LGIK 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 32 E HA 0.000 nan 4.350 nan 0.000 0.291 32 E C 0.000 176.508 176.600 -0.154 0.000 1.382 32 E CA 0.000 56.333 56.400 -0.111 0.000 0.976 32 E CB 0.000 29.642 29.700 -0.097 0.000 0.812 33 G N 0.055 108.745 108.800 -0.184 0.000 3.252 33 G HA2 0.817 4.777 3.960 0.000 0.000 0.181 33 G HA3 0.817 4.777 3.960 0.000 0.000 0.181 33 G C -0.864 173.791 174.900 -0.408 0.000 1.187 33 G CA -0.678 44.283 45.100 -0.233 0.000 0.886 33 G HN 0.442 nan 8.290 nan 0.000 0.615 34 F N -0.102 119.722 119.950 -0.209 0.000 2.443 34 F HA 0.599 5.126 4.527 0.000 0.000 0.335 34 F C 0.054 175.526 175.800 -0.546 0.000 1.104 34 F CA -0.567 57.142 58.000 -0.486 0.000 1.013 34 F CB 2.448 41.036 39.000 -0.686 0.000 1.136 34 F HN 0.052 nan 8.300 nan 0.000 0.470 35 V N 4.377 124.007 119.914 -0.473 0.000 2.483 35 V HA 0.389 4.509 4.120 0.000 0.000 0.297 35 V C -0.764 174.989 176.094 -0.568 0.000 1.027 35 V CA -0.902 61.166 62.300 -0.386 0.000 0.855 35 V CB 1.213 32.923 31.823 -0.188 0.000 0.995 35 V HN 0.441 nan 8.190 nan 0.000 0.424 36 F N 1.861 121.629 119.950 -0.303 0.000 2.422 36 F HA 0.678 5.205 4.527 0.000 0.000 0.333 36 F C 0.747 176.418 175.800 -0.215 0.000 1.095 36 F CA -0.454 57.292 58.000 -0.424 0.000 1.038 36 F CB 2.099 40.500 39.000 -0.998 0.000 1.156 36 F HN 0.328 nan 8.300 nan 0.000 0.483 37 T N 1.311 115.902 114.554 0.062 0.000 2.809 37 T HA 0.278 4.628 4.350 0.000 0.000 0.284 37 T C -0.243 174.505 174.700 0.079 0.000 0.992 37 T CA -0.754 61.381 62.100 0.058 0.000 0.957 37 T CB 1.090 69.979 68.868 0.035 0.000 0.942 37 T HN 0.452 nan 8.240 nan 0.000 0.439 38 T N 3.026 117.626 114.554 0.078 0.000 2.867 38 T HA 0.124 4.474 4.350 0.000 0.000 0.297 38 T C 1.505 176.234 174.700 0.048 0.000 0.989 38 T CA -0.238 61.901 62.100 0.065 0.000 1.159 38 T CB 0.654 69.558 68.868 0.061 0.000 0.928 38 T HN 0.370 nan 8.240 nan 0.000 0.538 39 V N 2.992 122.929 119.914 0.039 0.000 2.436 39 V HA 0.236 4.356 4.120 0.000 0.000 0.240 39 V C 0.776 176.887 176.094 0.028 0.000 1.040 39 V CA 0.967 63.286 62.300 0.031 0.000 1.052 39 V CB -0.061 31.778 31.823 0.027 0.000 0.707 39 V HN 0.774 nan 8.190 nan 0.000 0.469 40 K N 0.668 121.081 120.400 0.022 0.000 2.542 40 K HA 0.448 4.768 4.320 0.000 0.000 0.259 40 K C -1.629 174.981 176.600 0.016 0.000 0.932 40 K CA -0.559 55.744 56.287 0.027 0.000 0.820 40 K CB 2.060 34.580 32.500 0.034 0.000 1.345 40 K HN 0.475 nan 8.250 nan 0.000 0.432 41 E N 2.540 122.765 120.200 0.042 0.000 2.356 41 E HA 0.430 4.780 4.350 0.000 0.000 0.275 41 E C -1.155 175.520 176.600 0.126 0.000 0.904 41 E CA -1.161 55.284 56.400 0.075 0.000 0.757 41 E CB 1.495 31.259 29.700 0.108 0.000 1.232 41 E HN 0.378 nan 8.360 nan 0.000 0.442 42 N N 1.847 120.658 118.700 0.185 0.000 2.443 42 N HA 0.422 5.162 4.740 0.000 0.000 0.293 42 N C -2.567 173.021 175.510 0.130 0.000 1.159 42 N CA -1.917 51.207 53.050 0.124 0.000 0.904 42 N CB 1.163 39.702 38.487 0.087 0.000 1.214 42 N HN 0.364 nan 8.380 nan 0.000 0.513 43 P HA 0.183 nan 4.420 nan 0.000 0.267 43 P C -0.454 176.824 177.300 -0.037 0.000 1.205 43 P CA 0.150 63.252 63.100 0.004 0.000 0.765 43 P CB 0.373 32.064 31.700 -0.015 0.000 0.828 44 I N -1.038 119.475 120.570 -0.096 0.000 3.002 44 I HA 0.682 4.852 4.170 0.000 0.000 0.310 44 I C 0.196 176.255 176.117 -0.097 0.000 1.087 44 I CA -1.006 60.204 61.300 -0.150 0.000 1.017 44 I CB 2.309 40.081 38.000 -0.381 0.000 1.226 44 I HN 0.226 nan 8.210 nan 0.000 0.443 45 T N 0.113 114.629 114.554 -0.064 0.000 2.814 45 T HA 0.400 4.750 4.350 0.000 0.000 0.284 45 T C 0.513 175.198 174.700 -0.025 0.000 0.998 45 T CA -0.298 61.789 62.100 -0.021 0.000 0.935 45 T CB 0.955 69.833 68.868 0.017 0.000 1.167 45 T HN 0.876 nan 8.240 nan 0.000 0.545 46 S N -0.255 115.450 115.700 0.009 0.000 2.573 46 S HA 0.265 4.735 4.470 0.000 0.000 0.277 46 S C 0.204 174.827 174.600 0.038 0.000 1.346 46 S CA -1.030 57.182 58.200 0.021 0.000 1.034 46 S CB -0.068 63.155 63.200 0.039 0.000 0.879 46 S HN 0.665 nan 8.310 nan 0.000 0.528 47 V N 3.782 123.722 119.914 0.044 0.000 2.521 47 V HA 0.215 4.335 4.120 0.000 0.000 0.286 47 V C 0.548 176.694 176.094 0.086 0.000 1.034 47 V CA -0.091 62.249 62.300 0.068 0.000 1.045 47 V CB 0.138 32.013 31.823 0.087 0.000 0.974 47 V HN 0.777 nan 8.190 nan 0.000 0.480 48 K N 3.390 123.849 120.400 0.098 0.000 2.210 48 K HA 0.476 4.796 4.320 0.000 0.000 0.236 48 K C -0.340 176.260 176.600 -0.000 0.000 1.016 48 K CA -0.945 55.401 56.287 0.099 0.000 0.913 48 K CB 0.912 33.558 32.500 0.244 0.000 1.141 48 K HN 0.540 nan 8.250 nan 0.000 0.462 49 N N 1.652 120.299 118.700 -0.088 0.000 2.540 49 N HA 0.028 4.768 4.740 0.000 0.000 0.275 49 N C 0.365 175.657 175.510 -0.365 0.000 1.053 49 N CA -0.132 52.843 53.050 -0.125 0.000 0.876 49 N CB 1.135 39.622 38.487 -0.001 0.000 1.284 49 N HN 0.553 nan 8.380 nan 0.000 0.518 50 Q N 2.345 121.819 119.800 -0.543 0.000 2.369 50 Q HA -0.090 4.250 4.340 0.000 0.000 0.206 50 Q C 0.521 176.393 176.000 -0.214 0.000 0.963 50 Q CA 0.606 56.025 55.803 -0.640 0.000 0.894 50 Q CB -0.039 28.426 28.738 -0.456 0.000 0.965 50 Q HN 0.607 nan 8.270 nan 0.000 0.475 51 N N 1.417 120.049 118.700 -0.114 0.000 1.156 51 N HA -0.305 4.435 4.740 0.000 0.000 0.125 51 N C -0.875 174.582 175.510 -0.088 0.000 0.726 51 N CA 2.260 55.266 53.050 -0.073 0.000 0.887 51 N CB -0.788 37.676 38.487 -0.038 0.000 1.163 51 N HN 0.409 nan 8.380 nan 0.000 0.564 52 R N 0.841 121.292 120.500 -0.082 0.000 3.956 52 R HA 0.651 4.991 4.340 0.000 0.000 0.237 52 R C -0.833 175.405 176.300 -0.102 0.000 1.552 52 R CA 0.407 56.459 56.100 -0.080 0.000 1.529 52 R CB 0.001 30.270 30.300 -0.052 0.000 1.376 52 R HN 0.474 nan 8.270 nan 0.000 0.733 53 A N -0.655 122.110 122.820 -0.092 0.000 2.594 53 A HA 0.507 4.827 4.320 0.000 0.000 0.296 53 A C 0.092 177.709 177.584 0.056 0.000 1.061 53 A CA -0.740 51.267 52.037 -0.050 0.000 0.689 53 A CB 1.354 20.177 19.000 -0.295 0.000 1.280 53 A HN 0.405 nan 8.150 nan 0.000 0.406 54 G N 0.738 109.623 108.800 0.142 0.000 3.574 54 G HA2 0.382 4.342 3.960 0.000 0.000 0.262 54 G HA3 0.382 4.342 3.960 0.000 0.000 0.262 54 G C 0.562 175.634 174.900 0.286 0.000 1.231 54 G CA 0.762 45.980 45.100 0.198 0.000 1.608 54 G HN 1.301 nan 8.290 nan 0.000 0.628 55 T N -2.863 111.790 114.554 0.164 0.000 3.223 55 T HA -0.002 4.348 4.350 0.000 0.000 0.259 55 T C 2.201 176.765 174.700 -0.226 0.000 1.015 55 T CA 0.299 62.347 62.100 -0.088 0.000 0.908 55 T CB -0.751 68.118 68.868 0.002 0.000 1.054 55 T HN 0.456 nan 8.240 nan 0.000 0.567 56 C N 0.469 119.768 119.300 -0.001 0.000 2.411 56 C HA -0.025 4.435 4.460 0.000 0.000 0.279 56 C C 2.615 177.556 174.990 -0.082 0.000 1.288 56 C CA 0.020 59.020 59.018 -0.031 0.000 1.764 56 C CB -1.889 25.775 27.740 -0.127 0.000 1.974 56 C HN 0.838 nan 8.230 nan 0.000 0.498 57 W N 0.713 121.980 121.300 -0.055 0.000 2.342 57 W HA -0.148 4.512 4.660 -0.000 0.000 0.297 57 W C 2.323 178.818 176.519 -0.041 0.000 1.213 57 W CA 1.063 58.338 57.345 -0.116 0.000 1.251 57 W CB -1.676 27.680 29.460 -0.173 0.000 1.136 57 W HN 0.493 nan 8.180 nan 0.000 0.526 58 C N 0.233 119.008 119.300 -0.875 0.000 2.519 58 C HA -0.004 4.456 4.460 0.000 0.000 0.281 58 C C 2.790 177.393 174.990 -0.646 0.000 1.331 58 C CA 0.536 58.972 59.018 -0.969 0.000 1.725 58 C CB -1.408 25.372 27.740 -1.599 0.000 2.079 58 C HN 0.300 nan 8.230 nan 0.000 0.496 59 Y N 2.126 122.188 120.300 -0.397 0.000 2.145 59 Y HA -0.205 4.345 4.550 0.000 0.000 0.286 59 Y C 3.015 178.895 175.900 -0.034 0.000 1.145 59 Y CA 2.385 60.390 58.100 -0.158 0.000 1.148 59 Y CB -0.507 37.888 38.460 -0.109 0.000 0.981 59 Y HN 0.490 nan 8.280 nan 0.000 0.507 60 S N -1.534 114.241 115.700 0.124 0.000 2.383 60 S HA -0.179 4.291 4.470 0.000 0.000 0.227 60 S C 2.121 176.840 174.600 0.199 0.000 1.026 60 S CA 1.299 59.596 58.200 0.161 0.000 0.981 60 S CB -0.804 62.504 63.200 0.179 0.000 0.818 60 S HN 0.307 nan 8.310 nan 0.000 0.472 61 S N 0.707 116.533 115.700 0.209 0.000 2.368 61 S HA -0.009 4.461 4.470 0.000 0.000 0.225 61 S C 1.581 176.397 174.600 0.361 0.000 1.030 61 S CA 1.209 59.557 58.200 0.247 0.000 0.999 61 S CB -0.509 62.828 63.200 0.228 0.000 0.844 61 S HN 0.607 nan 8.310 nan 0.000 0.459 62 Y N 1.676 122.012 120.300 0.060 0.000 2.337 62 Y HA 0.150 4.700 4.550 -0.000 0.000 0.293 62 Y C 2.801 178.722 175.900 0.035 0.000 1.123 62 Y CA -0.329 57.780 58.100 0.016 0.000 1.201 62 Y CB -1.104 37.317 38.460 -0.066 0.000 1.011 62 Y HN 0.169 nan 8.280 nan 0.000 0.545 63 S N 0.306 116.142 115.700 0.227 0.000 2.370 63 S HA -0.205 4.265 4.470 0.000 0.000 0.226 63 S C 1.906 176.584 174.600 0.130 0.000 1.033 63 S CA 1.397 59.684 58.200 0.147 0.000 1.011 63 S CB -0.714 62.568 63.200 0.136 0.000 0.852 63 S HN 0.483 nan 8.310 nan 0.000 0.457 64 F N 2.266 122.229 119.950 0.022 0.000 2.075 64 F HA -0.057 4.470 4.527 -0.000 0.000 0.297 64 F C 1.816 177.595 175.800 -0.034 0.000 1.113 64 F CA 1.353 59.339 58.000 -0.024 0.000 1.218 64 F CB -0.467 38.471 39.000 -0.102 0.000 0.984 64 F HN 0.080 nan 8.300 nan 0.000 0.472 65 L N 0.065 121.233 121.223 -0.091 0.000 2.131 65 L HA -0.183 4.157 4.340 0.000 0.000 0.210 65 L C 2.334 179.063 176.870 -0.235 0.000 1.092 65 L CA 1.564 56.253 54.840 -0.251 0.000 0.759 65 L CB -0.744 41.263 42.059 -0.086 0.000 0.903 65 L HN 0.212 nan 8.230 nan 0.000 0.435 66 E N -0.507 119.613 120.200 -0.134 0.000 2.106 66 E HA -0.163 4.187 4.350 0.000 0.000 0.192 66 E C 2.334 178.876 176.600 -0.097 0.000 0.984 66 E CA 1.261 57.605 56.400 -0.094 0.000 0.806 66 E CB 0.007 29.699 29.700 -0.013 0.000 0.750 66 E HN 0.300 nan 8.360 nan 0.000 0.458 67 S N 0.637 116.262 115.700 -0.124 0.000 2.382 67 S HA -0.148 4.322 4.470 0.000 0.000 0.228 67 S C 1.725 176.213 174.600 -0.187 0.000 1.027 67 S CA 0.796 58.917 58.200 -0.132 0.000 0.991 67 S CB -0.104 63.033 63.200 -0.104 0.000 0.823 67 S HN 0.233 nan 8.310 nan 0.000 0.469 68 E N 1.194 121.215 120.200 -0.298 0.000 2.077 68 E HA -0.091 4.259 4.350 0.000 0.000 0.193 68 E C 2.111 178.615 176.600 -0.161 0.000 0.989 68 E CA 0.786 57.038 56.400 -0.247 0.000 0.800 68 E CB -0.419 29.114 29.700 -0.278 0.000 0.746 68 E HN 0.465 nan 8.360 nan 0.000 0.452 69 L N 0.478 121.602 121.223 -0.165 0.000 2.083 69 L HA -0.185 4.155 4.340 0.000 0.000 0.209 69 L C 2.621 179.457 176.870 -0.056 0.000 1.083 69 L CA 0.760 55.522 54.840 -0.132 0.000 0.752 69 L CB -0.403 41.530 42.059 -0.210 0.000 0.899 69 L HN 0.104 nan 8.230 nan 0.000 0.433 70 L N -0.738 120.455 121.223 -0.050 0.000 2.046 70 L HA -0.162 4.178 4.340 0.000 0.000 0.208 70 L C 2.003 178.830 176.870 -0.073 0.000 1.077 70 L CA 0.686 55.504 54.840 -0.037 0.000 0.747 70 L CB -0.372 41.665 42.059 -0.037 0.000 0.896 70 L HN 0.253 nan 8.230 nan 0.000 0.432 74 K N 0.923 121.335 120.400 0.021 0.000 2.367 74 K HA 0.403 4.723 4.320 0.000 0.000 0.194 74 K C 1.365 178.062 176.600 0.161 0.000 1.027 74 K CA 0.632 56.974 56.287 0.093 0.000 1.075 74 K CB 1.192 33.748 32.500 0.093 0.000 0.845 74 K HN 1.029 nan 8.250 nan 0.000 0.529 75 G N 2.042 110.899 108.800 0.095 0.000 2.660 75 G HA2 -0.270 3.690 3.960 0.000 0.000 0.215 75 G HA3 -0.270 3.690 3.960 0.000 0.000 0.215 75 G C -1.058 173.915 174.900 0.122 0.000 1.345 75 G CA -0.480 44.658 45.100 0.063 0.000 0.877 75 G HN 0.238 nan 8.290 nan 0.000 0.549 76 E N -0.209 120.010 120.200 0.033 0.000 2.174 76 E HA 0.609 4.959 4.350 0.000 0.000 0.282 76 E C -1.011 175.599 176.600 0.016 0.000 0.992 76 E CA -0.612 55.823 56.400 0.058 0.000 0.803 76 E CB 0.525 30.234 29.700 0.015 0.000 1.090 76 E HN 0.432 nan 8.360 nan 0.000 0.396 77 Y N 2.027 122.332 120.300 0.007 0.000 2.524 77 Y HA 0.300 4.850 4.550 -0.000 0.000 0.344 77 Y C -0.342 175.559 175.900 0.002 0.000 1.012 77 Y CA -1.004 57.108 58.100 0.020 0.000 1.068 77 Y CB 1.898 40.329 38.460 -0.049 0.000 1.249 77 Y HN 0.446 nan 8.280 nan 0.000 0.468 78 D N 2.583 123.081 120.400 0.164 0.000 2.420 78 D HA 0.335 4.975 4.640 0.000 0.000 0.255 78 D C -1.284 175.034 176.300 0.030 0.000 1.185 78 D CA -0.174 53.877 54.000 0.085 0.000 0.904 78 D CB 0.483 41.327 40.800 0.073 0.000 1.102 78 D HN 0.464 nan 8.370 nan 0.000 0.534 79 L N 1.436 122.636 121.223 -0.038 0.000 2.399 79 L HA 0.337 4.677 4.340 0.000 0.000 0.266 79 L C 0.935 177.787 176.870 -0.030 0.000 1.114 79 L CA -0.791 53.957 54.840 -0.153 0.000 0.804 79 L CB 1.462 43.165 42.059 -0.592 0.000 1.146 79 L HN 0.273 nan 8.230 nan 0.000 0.451 80 S N 1.370 117.063 115.700 -0.013 0.000 2.405 80 S HA 0.148 4.618 4.470 0.000 0.000 0.291 80 S C 0.091 174.820 174.600 0.216 0.000 1.137 80 S CA -0.729 57.505 58.200 0.056 0.000 1.061 80 S CB -0.082 63.103 63.200 -0.025 0.000 1.001 80 S HN 0.506 nan 8.310 nan 0.000 0.507 84 T N 0.981 115.563 114.554 0.047 0.000 2.896 84 T HA -0.018 4.332 4.350 0.000 0.000 0.263 84 T C 1.846 176.473 174.700 -0.122 0.000 1.050 84 T CA 1.649 63.725 62.100 -0.040 0.000 1.140 84 T CB -0.252 68.678 68.868 0.103 0.000 0.877 84 T HN 0.135 nan 8.240 nan 0.000 0.457 85 V N 0.935 120.730 119.914 -0.198 0.000 2.287 85 V HA -0.202 3.918 4.120 0.000 0.000 0.248 85 V C 2.002 177.815 176.094 -0.468 0.000 1.053 85 V CA 1.770 63.864 62.300 -0.343 0.000 1.027 85 V CB -0.715 30.911 31.823 -0.327 0.000 0.646 85 V HN 0.539 nan 8.190 nan 0.000 0.447 86 Y N 1.852 121.934 120.300 -0.364 0.000 2.053 86 Y HA -0.341 4.209 4.550 -0.000 0.000 0.277 86 Y C 2.351 177.990 175.900 -0.437 0.000 1.159 86 Y CA 2.545 60.456 58.100 -0.315 0.000 1.125 86 Y CB -0.581 37.733 38.460 -0.244 0.000 0.969 86 Y HN 0.348 nan 8.280 nan 0.000 0.492 87 N N -1.031 117.323 118.700 -0.576 0.000 2.188 87 N HA -0.147 4.593 4.740 0.000 0.000 0.184 87 N C 1.641 176.765 175.510 -0.643 0.000 1.018 87 N CA 1.900 54.370 53.050 -0.966 0.000 0.858 87 N CB -0.268 37.108 38.487 -1.851 0.000 0.989 87 N HN 0.348 nan 8.380 nan 0.000 0.426 88 T N -0.009 114.360 114.554 -0.309 0.000 2.746 88 T HA -0.116 4.234 4.350 0.000 0.000 0.267 88 T C 1.191 175.950 174.700 0.098 0.000 1.039 88 T CA 1.002 63.127 62.100 0.041 0.000 1.142 88 T CB -0.343 68.618 68.868 0.156 0.000 0.866 88 T HN 0.237 nan 8.240 nan 0.000 0.444 89 Y N 1.495 121.726 120.300 -0.115 0.000 2.274 89 Y HA 0.068 4.618 4.550 -0.000 0.000 0.290 89 Y C 2.210 178.000 175.900 -0.183 0.000 1.145 89 Y CA -0.233 57.789 58.100 -0.130 0.000 1.203 89 Y CB -1.073 37.312 38.460 -0.126 0.000 0.984 89 Y HN 0.216 nan 8.280 nan 0.000 0.533 90 L N -0.630 120.436 121.223 -0.262 0.000 2.093 90 L HA -0.195 4.145 4.340 0.000 0.000 0.208 90 L C 1.924 178.740 176.870 -0.090 0.000 1.085 90 L CA 1.380 56.057 54.840 -0.271 0.000 0.755 90 L CB -0.504 41.288 42.059 -0.445 0.000 0.904 90 L HN 0.059 nan 8.230 nan 0.000 0.435 91 D N -0.118 120.278 120.400 -0.007 0.000 2.144 91 D HA -0.156 4.484 4.640 0.000 0.000 0.200 91 D C 2.263 178.480 176.300 -0.140 0.000 0.978 91 D CA 0.908 54.970 54.000 0.103 0.000 0.833 91 D CB -0.068 40.953 40.800 0.368 0.000 0.961 91 D HN 0.142 nan 8.370 nan 0.000 0.470 92 R N 0.445 120.732 120.500 -0.355 0.000 2.092 92 R HA -0.048 4.292 4.340 0.000 0.000 0.231 92 R C 2.036 178.140 176.300 -0.327 0.000 1.119 92 R CA 1.220 56.740 56.100 -0.967 0.000 0.970 92 R CB -0.056 29.761 30.300 -0.805 0.000 0.864 92 R HN 0.094 nan 8.270 nan 0.000 0.440 93 A N 0.825 123.649 122.820 0.006 0.000 1.902 93 A HA -0.235 4.085 4.320 0.000 0.000 0.217 93 A C 1.778 179.384 177.584 0.037 0.000 1.181 93 A CA 1.969 53.959 52.037 -0.079 0.000 0.623 93 A CB -0.714 18.233 19.000 -0.090 0.000 0.818 93 A HN 0.538 nan 8.150 nan 0.000 0.443 94 D N -0.310 120.175 120.400 0.142 0.000 2.117 94 D HA -0.057 4.583 4.640 0.000 0.000 0.197 94 D C 1.992 178.319 176.300 0.044 0.000 0.987 94 D CA 1.721 55.849 54.000 0.214 0.000 0.829 94 D CB -0.189 40.692 40.800 0.134 0.000 0.961 94 D HN 0.343 nan 8.370 nan 0.000 0.460 95 A N 0.425 123.204 122.820 -0.068 0.000 1.902 95 A HA 0.030 4.350 4.320 0.000 0.000 0.217 95 A C 2.390 179.910 177.584 -0.106 0.000 1.181 95 A CA 2.138 54.134 52.037 -0.069 0.000 0.623 95 A CB -1.122 17.795 19.000 -0.138 0.000 0.818 95 A HN 0.352 nan 8.150 nan 0.000 0.443 96 A N -0.565 122.149 122.820 -0.177 0.000 1.877 96 A HA -0.027 4.293 4.320 0.000 0.000 0.216 96 A C 2.245 179.697 177.584 -0.220 0.000 1.186 96 A CA 1.901 53.834 52.037 -0.175 0.000 0.620 96 A CB -0.964 17.926 19.000 -0.184 0.000 0.822 96 A HN 0.402 nan 8.150 nan 0.000 0.443 97 V N 0.029 119.772 119.914 -0.285 0.000 2.358 97 V HA -0.241 3.879 4.120 0.000 0.000 0.246 97 V C 2.613 178.492 176.094 -0.357 0.000 1.047 97 V CA 2.122 64.177 62.300 -0.409 0.000 1.035 97 V CB -0.824 30.631 31.823 -0.614 0.000 0.658 97 V HN 0.511 nan 8.190 nan 0.000 0.452 98 R N 0.555 120.945 120.500 -0.184 0.000 2.120 98 R HA -0.121 4.219 4.340 0.000 0.000 0.234 98 R C 2.048 178.260 176.300 -0.146 0.000 1.123 98 R CA 1.824 57.837 56.100 -0.144 0.000 0.975 98 R CB -0.584 29.710 30.300 -0.010 0.000 0.866 98 R HN 0.703 nan 8.270 nan 0.000 0.446 99 T N -2.655 111.846 114.554 -0.089 0.000 3.206 99 T HA 0.049 4.399 4.350 0.000 0.000 0.253 99 T C 0.045 174.790 174.700 0.074 0.000 1.042 99 T CA -0.347 61.771 62.100 0.029 0.000 0.931 99 T CB -0.200 68.699 68.868 0.051 0.000 1.029 99 T HN 0.314 nan 8.240 nan 0.000 0.564 100 H N 0.850 119.879 119.070 -0.068 0.000 2.655 100 H HA -0.224 4.332 4.556 0.000 0.000 0.313 100 H C 1.565 176.842 175.328 -0.084 0.000 1.141 100 H CA 1.023 57.019 56.048 -0.087 0.000 1.138 100 H CB -1.803 27.921 29.762 -0.064 0.000 1.446 100 H HN 0.891 nan 8.280 nan 0.000 0.415 101 G N -0.658 108.119 108.800 -0.038 0.000 2.194 101 G HA2 -0.307 3.653 3.960 0.000 0.000 0.236 101 G HA3 -0.307 3.653 3.960 0.000 0.000 0.236 101 G C 0.855 175.743 174.900 -0.020 0.000 0.987 101 G CA 0.593 45.664 45.100 -0.047 0.000 0.635 101 G HN 0.468 nan 8.290 nan 0.000 0.520 102 D N 0.324 120.729 120.400 0.008 0.000 2.084 102 D HA 0.034 4.674 4.640 0.000 0.000 0.194 102 D C 1.733 178.044 176.300 0.018 0.000 0.990 102 D CA 1.210 55.223 54.000 0.021 0.000 0.826 102 D CB -0.204 40.623 40.800 0.045 0.000 0.971 102 D HN 0.385 nan 8.370 nan 0.000 0.453 103 V N 2.274 122.197 119.914 0.014 0.000 2.450 103 V HA 0.018 4.138 4.120 0.000 0.000 0.281 103 V C 0.616 176.674 176.094 -0.060 0.000 1.019 103 V CA -0.284 62.012 62.300 -0.006 0.000 1.062 103 V CB 0.282 32.086 31.823 -0.031 0.000 0.979 103 V HN 0.193 nan 8.190 nan 0.000 0.477 104 S N 5.469 121.138 115.700 -0.052 0.000 2.572 104 S HA 0.399 4.869 4.470 0.000 0.000 0.279 104 S C -0.689 173.848 174.600 -0.106 0.000 1.341 104 S CA -0.437 57.726 58.200 -0.062 0.000 1.043 104 S CB 0.546 63.710 63.200 -0.060 0.000 0.887 104 S HN 0.525 nan 8.310 nan 0.000 0.516 105 F N 2.802 122.623 119.950 -0.216 0.000 2.375 105 F HA 0.592 5.119 4.527 0.000 0.000 0.361 105 F C 0.184 175.849 175.800 -0.225 0.000 1.117 105 F CA 0.044 57.886 58.000 -0.264 0.000 1.037 105 F CB 0.843 39.696 39.000 -0.244 0.000 1.192 105 F HN 0.999 nan 8.300 nan 0.000 0.452 106 S N 3.343 118.559 115.700 -0.807 0.000 2.727 106 S HA 0.309 4.779 4.470 0.000 0.000 0.278 106 S C -0.024 174.192 174.600 -0.640 0.000 1.186 106 S CA -0.855 56.998 58.200 -0.578 0.000 0.836 106 S CB 1.686 64.727 63.200 -0.266 0.000 1.186 106 S HN 0.614 nan 8.310 nan 0.000 0.499 107 Q N 0.076 119.684 119.800 -0.319 0.000 2.389 107 Q HA 0.212 4.552 4.340 0.000 0.000 0.204 107 Q C 1.216 177.414 176.000 0.331 0.000 0.944 107 Q CA 0.692 56.455 55.803 -0.067 0.000 0.908 107 Q CB -0.321 28.477 28.738 0.100 0.000 1.002 107 Q HN 0.774 nan 8.270 nan 0.000 0.493 108 G N -0.102 108.776 108.800 0.129 0.000 2.611 108 G HA2 0.467 4.427 3.960 0.000 0.000 0.273 108 G HA3 0.467 4.427 3.960 0.000 0.000 0.273 108 G C -0.002 174.670 174.900 -0.380 0.000 1.305 108 G CA 0.232 45.398 45.100 0.110 0.000 1.010 108 G HN 0.319 nan 8.290 nan 0.000 0.509 109 G N -1.851 106.440 108.800 -0.849 0.000 2.348 109 G HA2 0.633 4.593 3.960 0.000 0.000 0.296 109 G HA3 0.633 4.593 3.960 0.000 0.000 0.296 109 G C -0.686 173.752 174.900 -0.770 0.000 1.258 109 G CA 0.543 44.869 45.100 -1.290 0.000 0.868 109 G HN 1.673 nan 8.290 nan 0.000 0.488 110 S N -1.490 113.814 115.700 -0.660 0.000 2.661 110 S HA 0.677 5.147 4.470 0.000 0.000 0.285 110 S C 0.431 174.940 174.600 -0.152 0.000 1.138 110 S CA -0.554 57.401 58.200 -0.409 0.000 0.855 110 S CB 1.352 64.345 63.200 -0.344 0.000 1.136 110 S HN 0.503 nan 8.310 nan 0.000 0.484 111 F N 0.191 120.160 119.950 0.032 0.000 2.161 111 F HA 0.023 4.550 4.527 0.000 0.000 0.300 111 F C 2.227 178.068 175.800 0.068 0.000 1.089 111 F CA 1.284 59.313 58.000 0.048 0.000 1.282 111 F CB -1.135 37.848 39.000 -0.028 0.000 1.010 111 F HN 0.799 nan 8.300 nan 0.000 0.485 112 Y N 1.395 121.735 120.300 0.067 0.000 2.274 112 Y HA -0.210 4.340 4.550 -0.000 0.000 0.290 112 Y C 2.057 177.949 175.900 -0.013 0.000 1.145 112 Y CA 1.385 59.486 58.100 0.002 0.000 1.203 112 Y CB -0.731 37.668 38.460 -0.102 0.000 0.984 112 Y HN 0.002 nan 8.280 nan 0.000 0.533 113 D N 0.090 120.353 120.400 -0.227 0.000 2.133 113 D HA -0.222 4.418 4.640 0.000 0.000 0.195 113 D C 2.270 178.597 176.300 0.045 0.000 0.997 113 D CA 1.624 55.480 54.000 -0.240 0.000 0.840 113 D CB -0.503 40.064 40.800 -0.389 0.000 0.947 113 D HN 0.484 nan 8.370 nan 0.000 0.452 114 A N 0.452 123.380 122.820 0.179 0.000 1.898 114 A HA -0.072 4.248 4.320 0.000 0.000 0.216 114 A C 2.435 180.107 177.584 0.145 0.000 1.181 114 A CA 0.754 52.925 52.037 0.223 0.000 0.620 114 A CB -0.636 18.504 19.000 0.234 0.000 0.819 114 A HN 0.185 nan 8.150 nan 0.000 0.442 115 L N -2.229 119.041 121.223 0.079 0.000 2.072 115 L HA -0.143 4.197 4.340 0.000 0.000 0.205 115 L C 2.585 179.402 176.870 -0.090 0.000 1.079 115 L CA 1.638 56.508 54.840 0.050 0.000 0.752 115 L CB -0.683 41.467 42.059 0.151 0.000 0.906 115 L HN 0.585 nan 8.230 nan 0.000 0.436 116 Y N 1.049 121.087 120.300 -0.437 0.000 2.181 116 Y HA -0.061 4.489 4.550 -0.000 0.000 0.288 116 Y C 1.793 177.469 175.900 -0.373 0.000 1.146 116 Y CA 0.716 58.509 58.100 -0.512 0.000 1.164 116 Y CB -0.636 37.320 38.460 -0.841 0.000 0.982 116 Y HN 0.038 nan 8.280 nan 0.000 0.515 120 T N 0.227 114.311 114.554 -0.783 0.000 3.045 120 T HA 0.145 4.495 4.350 0.000 0.000 0.239 120 T C 1.411 175.739 174.700 -0.621 0.000 1.008 120 T CA 0.703 62.281 62.100 -0.870 0.000 1.143 120 T CB -0.052 67.901 68.868 -1.524 0.000 0.894 120 T HN -0.048 nan 8.240 nan 0.000 0.451 121 F N 1.347 121.233 119.950 -0.106 0.000 2.656 121 F HA 0.512 5.039 4.527 -0.000 0.000 0.291 121 F C 1.754 177.697 175.800 0.239 0.000 1.122 121 F CA 0.003 58.048 58.000 0.075 0.000 1.427 121 F CB -0.563 38.459 39.000 0.036 0.000 1.125 121 F HN 0.391 nan 8.300 nan 0.000 0.583 122 G N 0.804 109.740 108.800 0.228 0.000 2.582 122 G HA2 -0.094 3.866 3.960 0.000 0.000 0.222 122 G HA3 -0.094 3.866 3.960 0.000 0.000 0.222 122 G C -1.329 173.774 174.900 0.339 0.000 1.311 122 G CA -0.761 44.478 45.100 0.233 0.000 0.915 122 G HN 0.151 nan 8.290 nan 0.000 0.528 123 L N -0.428 120.952 121.223 0.261 0.000 2.393 123 L HA 0.835 5.175 4.340 0.000 0.000 0.260 123 L C 0.237 177.074 176.870 -0.055 0.000 1.002 123 L CA -1.169 53.772 54.840 0.167 0.000 0.818 123 L CB 2.281 44.483 42.059 0.238 0.000 1.369 123 L HN 1.400 nan 8.230 nan 0.000 0.412 124 V N -0.494 119.184 119.914 -0.394 0.000 3.007 124 V HA 0.717 4.837 4.120 0.000 0.000 0.311 124 V C -2.823 172.871 176.094 -0.666 0.000 1.120 124 V CA -2.370 59.441 62.300 -0.815 0.000 0.980 124 V CB 2.064 33.191 31.823 -1.159 0.000 1.033 124 V HN 0.467 nan 8.190 nan 0.000 0.429 125 P HA 0.258 nan 4.420 nan 0.000 0.271 125 P C 0.589 177.671 177.300 -0.362 0.000 1.218 125 P CA 0.126 62.871 63.100 -0.591 0.000 0.780 125 P CB 0.948 32.209 31.700 -0.732 0.000 0.901 126 E N 2.956 123.052 120.200 -0.172 0.000 2.108 126 E HA -0.297 4.053 4.350 0.000 0.000 0.203 126 E C 1.526 178.064 176.600 -0.103 0.000 1.022 126 E CA 2.061 58.408 56.400 -0.089 0.000 0.823 126 E CB -0.472 29.219 29.700 -0.014 0.000 0.744 126 E HN 0.532 nan 8.360 nan 0.000 0.456 127 E N 0.537 120.677 120.200 -0.100 0.000 2.265 127 E HA -0.143 4.207 4.350 0.000 0.000 0.196 127 E C 0.308 176.831 176.600 -0.128 0.000 0.996 127 E CA 0.665 57.019 56.400 -0.078 0.000 0.832 127 E CB -0.211 29.470 29.700 -0.032 0.000 0.756 127 E HN 0.278 nan 8.360 nan 0.000 0.491 131 P HA 0.304 nan 4.420 nan 0.000 0.268 131 P C 0.202 177.494 177.300 -0.013 0.000 1.205 131 P CA 0.510 63.671 63.100 0.102 0.000 0.771 131 P CB 0.669 32.467 31.700 0.163 0.000 0.858 136 A N -0.408 122.399 122.820 -0.021 0.000 2.872 136 A HA -0.176 4.144 4.320 0.000 0.000 0.273 136 A C -0.317 177.281 177.584 0.023 0.000 1.442 136 A CA 1.749 53.788 52.037 0.005 0.000 0.801 136 A CB -1.954 17.071 19.000 0.043 0.000 1.031 136 A HN 0.547 nan 8.150 nan 0.000 0.582 137 D N -1.963 118.420 120.400 -0.028 0.000 2.533 137 D HA 0.712 5.352 4.640 0.000 0.000 0.247 137 D C 1.316 177.596 176.300 -0.033 0.000 1.056 137 D CA 0.534 54.547 54.000 0.023 0.000 1.054 137 D CB 1.295 42.185 40.800 0.150 0.000 1.400 137 D HN 0.513 nan 8.370 nan 0.000 0.533 138 T N -2.482 112.079 114.554 0.012 0.000 3.040 138 T HA 0.425 4.775 4.350 0.000 0.000 0.266 138 T C 0.451 175.175 174.700 0.040 0.000 1.005 138 T CA -0.131 61.975 62.100 0.011 0.000 0.906 138 T CB -0.014 68.867 68.868 0.020 0.000 1.082 138 T HN 0.136 nan 8.240 nan 0.000 0.531 139 L N 0.928 122.191 121.223 0.067 0.000 2.354 139 L HA 0.601 4.941 4.340 0.000 0.000 0.264 139 L C -0.195 176.766 176.870 0.152 0.000 1.008 139 L CA -1.237 53.655 54.840 0.087 0.000 0.819 139 L CB 2.252 44.348 42.059 0.063 0.000 1.339 139 L HN -0.043 nan 8.230 nan 0.000 0.420 140 S N 1.744 117.518 115.700 0.124 0.000 2.562 140 S HA 0.146 4.616 4.470 0.000 0.000 0.281 140 S C -0.205 174.467 174.600 0.120 0.000 1.333 140 S CA -0.134 58.152 58.200 0.143 0.000 1.052 140 S CB 0.133 63.222 63.200 -0.186 0.000 0.884 140 S HN 0.530 nan 8.310 nan 0.000 0.506 141 N N 1.079 119.941 118.700 0.270 0.000 2.581 141 N HA 0.188 4.928 4.740 0.000 0.000 0.279 141 N C -0.945 174.644 175.510 0.131 0.000 1.124 141 N CA -0.398 52.689 53.050 0.063 0.000 0.833 141 N CB 0.558 39.035 38.487 -0.016 0.000 1.338 141 N HN 0.722 nan 8.380 nan 0.000 0.533 142 H N 1.335 120.412 119.070 0.010 0.000 2.505 142 H HA 0.161 4.718 4.556 0.000 0.000 0.286 142 H C 0.642 175.917 175.328 -0.087 0.000 1.072 142 H CA -0.103 55.944 56.048 -0.003 0.000 1.141 142 H CB 0.829 30.652 29.762 0.103 0.000 1.550 142 H HN 0.428 nan 8.280 nan 0.000 0.547 143 T N 0.344 114.901 114.554 0.005 0.000 2.746 143 T HA -0.190 4.160 4.350 0.000 0.000 0.267 143 T C 1.877 176.513 174.700 -0.107 0.000 1.039 143 T CA 1.419 63.491 62.100 -0.047 0.000 1.142 143 T CB 0.141 68.979 68.868 -0.050 0.000 0.866 143 T HN 0.525 nan 8.240 nan 0.000 0.444 144 E N 0.468 120.575 120.200 -0.155 0.000 2.072 144 E HA -0.081 4.269 4.350 0.000 0.000 0.190 144 E C 2.206 178.548 176.600 -0.429 0.000 0.982 144 E CA 0.531 56.803 56.400 -0.214 0.000 0.803 144 E CB -0.178 29.445 29.700 -0.128 0.000 0.755 144 E HN 0.264 nan 8.360 nan 0.000 0.453 145 L N 0.976 121.812 121.223 -0.646 0.000 2.013 145 L HA -0.207 4.133 4.340 0.000 0.000 0.212 145 L C 2.248 178.881 176.870 -0.395 0.000 1.073 145 L CA 2.121 56.491 54.840 -0.783 0.000 0.753 145 L CB -0.763 40.946 42.059 -0.584 0.000 0.890 145 L HN 0.029 nan 8.230 nan 0.000 0.432 146 S N -0.356 115.210 115.700 -0.223 0.000 2.368 146 S HA -0.112 4.358 4.470 0.000 0.000 0.225 146 S C 2.088 176.624 174.600 -0.105 0.000 1.030 146 S CA 1.040 59.165 58.200 -0.126 0.000 0.999 146 S CB -0.614 62.531 63.200 -0.093 0.000 0.844 146 S HN 0.712 nan 8.310 nan 0.000 0.459 147 A N 1.350 124.094 122.820 -0.127 0.000 1.908 147 A HA -0.055 4.265 4.320 0.000 0.000 0.218 147 A C 2.113 179.636 177.584 -0.102 0.000 1.181 147 A CA 1.248 53.227 52.037 -0.097 0.000 0.627 147 A CB -0.685 18.260 19.000 -0.091 0.000 0.818 147 A HN 0.455 nan 8.150 nan 0.000 0.445 148 L N -0.499 120.634 121.223 -0.149 0.000 2.044 148 L HA -0.132 4.208 4.340 0.000 0.000 0.205 148 L C 3.058 179.857 176.870 -0.118 0.000 1.075 148 L CA 1.837 56.601 54.840 -0.128 0.000 0.747 148 L CB -0.849 41.116 42.059 -0.157 0.000 0.903 148 L HN 0.641 nan 8.230 nan 0.000 0.435 149 T N -4.163 110.307 114.554 -0.139 0.000 2.857 149 T HA -0.121 4.229 4.350 0.000 0.000 0.266 149 T C 1.456 176.094 174.700 -0.103 0.000 1.048 149 T CA 1.013 63.045 62.100 -0.113 0.000 1.139 149 T CB -0.342 68.475 68.868 -0.085 0.000 0.874 149 T HN 0.151 nan 8.240 nan 0.000 0.455 150 D N 2.723 123.141 120.400 0.030 0.000 2.104 150 D HA 0.117 4.757 4.640 0.000 0.000 0.194 150 D C 1.503 177.760 176.300 -0.071 0.000 0.994 150 D CA 1.250 55.280 54.000 0.051 0.000 0.830 150 D CB -0.811 40.022 40.800 0.056 0.000 0.959 150 D HN 0.681 nan 8.370 nan 0.000 0.452 154 A N 0.596 123.273 122.820 -0.238 0.000 1.933 154 A HA 0.068 4.388 4.320 0.000 0.000 0.218 154 A C 2.165 179.649 177.584 -0.168 0.000 1.175 154 A CA 2.544 54.477 52.037 -0.173 0.000 0.628 154 A CB -0.528 18.405 19.000 -0.111 0.000 0.814 154 A HN 0.977 nan 8.150 nan 0.000 0.444 155 A N -0.355 122.367 122.820 -0.164 0.000 2.015 155 A HA 0.001 4.321 4.320 0.000 0.000 0.219 155 A C 1.956 179.434 177.584 -0.178 0.000 1.163 155 A CA 1.531 53.485 52.037 -0.138 0.000 0.646 155 A CB -0.344 18.590 19.000 -0.109 0.000 0.806 155 A HN 0.423 nan 8.150 nan 0.000 0.448 156 I N -0.678 119.726 120.570 -0.277 0.000 2.385 156 I HA -0.047 4.123 4.170 0.000 0.000 0.244 156 I C 2.887 178.794 176.117 -0.349 0.000 1.089 156 I CA 1.334 62.406 61.300 -0.379 0.000 1.410 156 I CB -1.651 35.924 38.000 -0.708 0.000 1.117 156 I HN 0.312 nan 8.210 nan 0.000 0.429 157 A N 0.570 123.169 122.820 -0.369 0.000 1.930 157 A HA -0.132 4.188 4.320 0.000 0.000 0.217 157 A C 2.089 179.590 177.584 -0.139 0.000 1.175 157 A CA 1.413 53.275 52.037 -0.293 0.000 0.627 157 A CB -0.255 18.571 19.000 -0.290 0.000 0.815 157 A HN 0.382 nan 8.150 nan 0.000 0.443 158 K N -0.988 119.339 120.400 -0.122 0.000 2.413 158 K HA 0.217 4.537 4.320 0.000 0.000 0.204 158 K C 0.914 177.477 176.600 -0.060 0.000 1.041 158 K CA 0.235 56.482 56.287 -0.066 0.000 1.082 158 K CB 0.918 33.378 32.500 -0.067 0.000 0.871 158 K HN 0.391 nan 8.250 nan 0.000 0.535 159 G N 0.785 109.539 108.800 -0.076 0.000 2.574 159 G HA2 0.091 4.051 3.960 0.000 0.000 0.248 159 G HA3 0.091 4.051 3.960 0.000 0.000 0.248 159 G C 0.419 175.293 174.900 -0.044 0.000 1.422 159 G CA -0.275 44.787 45.100 -0.063 0.000 1.051 159 G HN -0.066 nan 8.290 nan 0.000 0.560 160 K N -0.361 120.015 120.400 -0.040 0.000 2.373 160 K HA 0.267 4.587 4.320 0.000 0.000 0.202 160 K C 0.556 177.141 176.600 -0.025 0.000 1.025 160 K CA -0.259 56.010 56.287 -0.029 0.000 1.115 160 K CB 0.091 32.575 32.500 -0.027 0.000 0.858 160 K HN 0.258 nan 8.250 nan 0.000 0.525 161 L N 1.845 123.048 121.223 -0.033 0.000 2.462 161 L HA 0.086 4.426 4.340 0.000 0.000 0.272 161 L C 1.537 178.401 176.870 -0.010 0.000 1.166 161 L CA 0.008 54.832 54.840 -0.026 0.000 0.880 161 L CB 0.469 42.502 42.059 -0.043 0.000 1.142 161 L HN -0.106 nan 8.230 nan 0.000 0.473 162 R N 2.140 122.639 120.500 -0.002 0.000 2.237 162 R HA 0.151 4.491 4.340 0.000 0.000 0.195 162 R C 0.228 176.538 176.300 0.017 0.000 0.956 162 R CA 0.341 56.446 56.100 0.008 0.000 1.029 162 R CB 0.276 30.578 30.300 0.003 0.000 0.972 162 R HN 0.480 nan 8.270 nan 0.000 0.493 163 K N 1.105 121.514 120.400 0.015 0.000 2.687 163 K HA 0.279 4.599 4.320 0.000 0.000 0.249 163 K C -1.032 175.587 176.600 0.032 0.000 0.994 163 K CA -0.297 56.005 56.287 0.025 0.000 0.913 163 K CB 1.079 33.593 32.500 0.023 0.000 1.202 163 K HN -0.096 nan 8.250 nan 0.000 0.460 164 L N 3.367 124.618 121.223 0.047 0.000 2.417 164 L HA 0.234 4.574 4.340 0.000 0.000 0.268 164 L C 0.597 177.522 176.870 0.092 0.000 1.158 164 L CA -0.415 54.474 54.840 0.081 0.000 0.819 164 L CB 0.892 43.032 42.059 0.135 0.000 1.112 164 L HN 0.541 nan 8.230 nan 0.000 0.458 165 Q N 1.274 121.132 119.800 0.097 0.000 2.299 165 Q HA 0.386 4.726 4.340 0.000 0.000 0.246 165 Q C -0.476 175.562 176.000 0.062 0.000 0.935 165 Q CA -0.316 55.527 55.803 0.067 0.000 0.887 165 Q CB 1.708 30.479 28.738 0.054 0.000 1.223 165 Q HN 0.778 nan 8.270 nan 0.000 0.439 166 S N -0.105 115.617 115.700 0.037 0.000 2.588 166 S HA 0.478 4.948 4.470 0.000 0.000 0.275 166 S C -1.016 173.590 174.600 0.010 0.000 1.130 166 S CA -1.135 57.077 58.200 0.019 0.000 0.855 166 S CB 1.556 64.768 63.200 0.020 0.000 1.116 166 S HN 0.642 nan 8.310 nan 0.000 0.472 167 D N -0.258 120.142 120.400 0.000 0.000 2.478 167 D HA 0.187 4.827 4.640 0.000 0.000 0.274 167 D C 1.259 177.561 176.300 0.003 0.000 1.234 167 D CA -0.522 53.478 54.000 0.001 0.000 1.069 167 D CB 0.124 40.922 40.800 -0.004 0.000 1.113 167 D HN 0.662 nan 8.370 nan 0.000 0.571 168 E N -0.409 119.793 120.200 0.004 0.000 2.347 168 E HA -0.168 4.182 4.350 0.000 0.000 0.196 168 E C 0.094 176.698 176.600 0.005 0.000 1.008 168 E CA 0.628 57.032 56.400 0.006 0.000 0.852 168 E CB -0.482 29.221 29.700 0.006 0.000 0.783 168 E HN 0.348 nan 8.360 nan 0.000 0.505 169 N N 1.703 120.405 118.700 0.003 0.000 2.276 169 N HA 0.026 4.766 4.740 0.000 0.000 0.212 169 N C -0.372 175.138 175.510 0.001 0.000 1.127 169 N CA 0.037 53.089 53.050 0.003 0.000 0.834 169 N CB 0.110 38.598 38.487 0.001 0.000 1.014 169 N HN 0.140 nan 8.380 nan 0.000 0.491 170 N N -0.586 118.115 118.700 0.002 0.000 2.753 170 N HA -0.189 4.551 4.740 0.000 0.000 0.251 170 N C 0.121 175.625 175.510 -0.010 0.000 1.097 170 N CA 0.923 53.975 53.050 0.002 0.000 0.786 170 N CB -1.435 37.057 38.487 0.008 0.000 1.137 170 N HN 0.401 nan 8.380 nan 0.000 0.566 174 W N 1.436 122.717 121.300 -0.032 0.000 2.374 174 W HA -0.063 4.597 4.660 -0.000 0.000 0.288 174 W C 1.401 177.889 176.519 -0.051 0.000 1.218 174 W CA 1.268 58.584 57.345 -0.048 0.000 1.245 174 W CB -0.654 28.766 29.460 -0.067 0.000 1.126 174 W HN 0.157 nan 8.180 nan 0.000 0.545 175 K N 1.112 120.861 120.400 -1.086 0.000 2.097 175 K HA -0.125 4.195 4.320 0.000 0.000 0.205 175 K C 2.201 178.564 176.600 -0.395 0.000 1.050 175 K CA 1.808 57.484 56.287 -1.019 0.000 0.938 175 K CB -0.209 31.668 32.500 -1.039 0.000 0.718 175 K HN 0.103 nan 8.250 nan 0.000 0.442 176 K N 0.569 120.815 120.400 -0.257 0.000 2.097 176 K HA -0.115 4.205 4.320 0.000 0.000 0.206 176 K C 2.239 178.818 176.600 -0.035 0.000 1.049 176 K CA 1.253 57.475 56.287 -0.109 0.000 0.933 176 K CB -0.149 32.308 32.500 -0.071 0.000 0.717 176 K HN 0.114 nan 8.250 nan 0.000 0.442 177 A N 1.125 123.938 122.820 -0.011 0.000 1.877 177 A HA -0.124 4.196 4.320 0.000 0.000 0.216 177 A C 2.408 180.039 177.584 0.079 0.000 1.186 177 A CA 1.463 53.530 52.037 0.050 0.000 0.620 177 A CB -0.702 18.347 19.000 0.082 0.000 0.822 177 A HN 0.069 nan 8.150 nan 0.000 0.443 178 V N -0.144 119.822 119.914 0.087 0.000 2.427 178 V HA -0.214 3.906 4.120 0.000 0.000 0.248 178 V C 3.033 179.254 176.094 0.211 0.000 1.051 178 V CA 1.827 64.219 62.300 0.154 0.000 1.048 178 V CB -1.200 30.723 31.823 0.166 0.000 0.666 178 V HN 0.621 nan 8.190 nan 0.000 0.456 179 A N 0.155 123.015 122.820 0.066 0.000 1.877 179 A HA -0.126 4.194 4.320 0.000 0.000 0.216 179 A C 2.453 180.171 177.584 0.223 0.000 1.186 179 A CA 2.103 54.195 52.037 0.091 0.000 0.620 179 A CB -0.858 18.155 19.000 0.021 0.000 0.822 179 A HN 0.560 nan 8.150 nan 0.000 0.443 180 A N -0.601 122.308 122.820 0.148 0.000 1.908 180 A HA -0.033 4.287 4.320 0.000 0.000 0.218 180 A C 2.239 179.928 177.584 0.176 0.000 1.181 180 A CA 1.932 54.054 52.037 0.141 0.000 0.627 180 A CB -0.943 18.109 19.000 0.086 0.000 0.818 180 A HN 0.416 nan 8.150 nan 0.000 0.445 181 V N -0.717 119.305 119.914 0.180 0.000 2.358 181 V HA -0.257 3.863 4.120 0.000 0.000 0.246 181 V C 2.328 178.574 176.094 0.254 0.000 1.047 181 V CA 2.373 64.787 62.300 0.189 0.000 1.035 181 V CB -1.111 30.775 31.823 0.105 0.000 0.658 181 V HN 0.717 nan 8.190 nan 0.000 0.452 182 H N -0.069 119.142 119.070 0.234 0.000 2.387 182 H HA -0.154 4.402 4.556 -0.000 0.000 0.299 182 H C 2.474 178.014 175.328 0.354 0.000 1.090 182 H CA 1.831 58.059 56.048 0.300 0.000 1.332 182 H CB -0.061 29.850 29.762 0.248 0.000 1.386 182 H HN 0.473 nan 8.280 nan 0.000 0.516 183 Q N -0.142 119.915 119.800 0.428 0.000 2.124 183 Q HA -0.122 4.218 4.340 0.000 0.000 0.202 183 Q C 2.236 178.312 176.000 0.126 0.000 0.977 183 Q CA 1.220 57.146 55.803 0.204 0.000 0.850 183 Q CB -0.010 28.801 28.738 0.121 0.000 0.901 183 Q HN 0.523 nan 8.270 nan 0.000 0.429 184 I N -0.588 120.059 120.570 0.129 0.000 2.286 184 I HA -0.281 3.889 4.170 0.000 0.000 0.248 184 I C 1.417 177.473 176.117 -0.101 0.000 1.115 184 I CA 1.333 62.627 61.300 -0.011 0.000 1.392 184 I CB -0.030 37.939 38.000 -0.053 0.000 1.065 184 I HN 0.190 nan 8.210 nan 0.000 0.418 185 Y N -0.764 119.604 120.300 0.114 0.000 2.503 185 Y HA 0.135 4.685 4.550 -0.000 0.000 0.277 185 Y C 1.990 178.006 175.900 0.192 0.000 1.102 185 Y CA 0.568 58.774 58.100 0.176 0.000 1.261 185 Y CB 0.145 38.663 38.460 0.097 0.000 1.096 185 Y HN -0.008 nan 8.280 nan 0.000 0.546 186 L N -1.656 119.724 121.223 0.262 0.000 2.575 186 L HA 0.452 4.792 4.340 0.000 0.000 0.228 186 L C 0.714 177.623 176.870 0.066 0.000 1.075 186 L CA 0.434 55.383 54.840 0.181 0.000 0.867 186 L CB 0.260 42.453 42.059 0.223 0.000 1.097 186 L HN 0.246 nan 8.230 nan 0.000 0.485 187 G N 0.045 108.859 108.800 0.023 0.000 2.440 187 G HA2 -0.085 3.875 3.960 0.000 0.000 0.684 187 G HA3 -0.085 3.875 3.960 0.000 0.000 0.684 187 G C -1.047 173.779 174.900 -0.124 0.000 1.309 187 G CA -0.960 44.113 45.100 -0.046 0.000 0.931 187 G HN -0.232 nan 8.290 nan 0.000 0.612 188 V N 2.937 122.787 119.914 -0.106 0.000 2.432 188 V HA 0.478 4.598 4.120 0.000 0.000 0.271 188 V C -1.189 174.823 176.094 -0.136 0.000 1.046 188 V CA -0.801 61.422 62.300 -0.127 0.000 0.945 188 V CB 1.154 32.944 31.823 -0.055 0.000 0.992 188 V HN 0.718 nan 8.190 nan 0.000 0.471 189 P HA 0.289 nan 4.420 nan 0.000 0.276 189 P C -2.568 174.764 177.300 0.053 0.000 1.230 189 P CA -1.271 61.813 63.100 -0.027 0.000 0.776 189 P CB 0.270 31.956 31.700 -0.024 0.000 0.888 190 P HA 0.234 nan 4.420 nan 0.000 0.279 190 P C 0.382 177.781 177.300 0.166 0.000 1.239 190 P CA -0.133 63.019 63.100 0.087 0.000 0.789 190 P CB 1.640 33.377 31.700 0.062 0.000 0.933 191 E N 0.507 120.795 120.200 0.146 0.000 2.190 191 E HA 0.010 4.360 4.350 0.000 0.000 0.191 191 E C -0.070 176.612 176.600 0.136 0.000 0.978 191 E CA 0.845 57.331 56.400 0.142 0.000 0.839 191 E CB 0.309 30.068 29.700 0.098 0.000 0.787 191 E HN 0.278 nan 8.360 nan 0.000 0.473 192 K N -0.026 120.455 120.400 0.135 0.000 2.508 192 K HA 0.563 4.883 4.320 0.000 0.000 0.260 192 K C -0.966 175.731 176.600 0.161 0.000 0.949 192 K CA -0.770 55.542 56.287 0.041 0.000 0.834 192 K CB 1.622 34.120 32.500 -0.004 0.000 1.365 192 K HN 0.227 nan 8.250 nan 0.000 0.437 193 F N -2.630 117.334 119.950 0.023 0.000 2.741 193 F HA 0.740 5.267 4.527 0.000 0.000 0.313 193 F C -0.650 175.195 175.800 0.075 0.000 1.153 193 F CA -0.976 57.032 58.000 0.014 0.000 0.931 193 F CB 1.270 40.239 39.000 -0.052 0.000 1.335 193 F HN 0.389 nan 8.300 nan 0.000 0.460 194 T N 1.509 116.228 114.554 0.275 0.000 2.797 194 T HA 0.477 4.827 4.350 0.000 0.000 0.279 194 T C -2.111 172.824 174.700 0.392 0.000 0.991 194 T CA -0.387 61.842 62.100 0.215 0.000 0.979 194 T CB 0.899 69.829 68.868 0.103 0.000 0.943 194 T HN 0.660 nan 8.240 nan 0.000 0.444 195 Y N 2.535 123.006 120.300 0.284 0.000 2.331 195 Y HA 0.343 4.893 4.550 -0.000 0.000 0.326 195 Y C 0.113 176.157 175.900 0.240 0.000 1.020 195 Y CA -1.179 57.079 58.100 0.262 0.000 1.136 195 Y CB 0.872 39.511 38.460 0.298 0.000 1.157 195 Y HN 0.726 nan 8.280 nan 0.000 0.444 196 K N 4.866 125.097 120.400 -0.282 0.000 3.148 196 K HA -0.233 4.087 4.320 0.000 0.000 0.267 196 K C 0.879 177.446 176.600 -0.054 0.000 0.996 196 K CA 1.091 57.232 56.287 -0.243 0.000 0.737 196 K CB -1.574 30.695 32.500 -0.384 0.000 1.308 196 K HN 1.394 nan 8.250 nan 0.000 0.470 197 G N -0.364 108.423 108.800 -0.021 0.000 2.179 197 G HA2 -0.355 3.605 3.960 0.000 0.000 0.260 197 G HA3 -0.355 3.605 3.960 0.000 0.000 0.260 197 G C -0.014 174.871 174.900 -0.025 0.000 0.977 197 G CA 0.813 45.902 45.100 -0.018 0.000 0.641 197 G HN 0.368 nan 8.290 nan 0.000 0.533 198 K N 0.445 120.841 120.400 -0.006 0.000 2.316 198 K HA 0.509 4.829 4.320 0.000 0.000 0.251 198 K C -0.503 175.945 176.600 -0.254 0.000 0.934 198 K CA -0.702 55.486 56.287 -0.165 0.000 0.802 198 K CB 1.557 33.900 32.500 -0.262 0.000 1.171 198 K HN 0.202 nan 8.250 nan 0.000 0.426 199 E N 2.543 122.536 120.200 -0.346 0.000 2.259 199 E HA 0.193 4.543 4.350 0.000 0.000 0.281 199 E C -1.422 174.843 176.600 -0.558 0.000 1.027 199 E CA -0.327 55.878 56.400 -0.325 0.000 0.838 199 E CB 0.606 30.186 29.700 -0.199 0.000 1.066 199 E HN 0.353 nan 8.360 nan 0.000 0.401 200 Y N 0.828 120.860 120.300 -0.448 0.000 2.605 200 Y HA 0.297 4.847 4.550 0.000 0.000 0.343 200 Y C 0.500 176.022 175.900 -0.629 0.000 1.036 200 Y CA -0.855 56.946 58.100 -0.498 0.000 1.065 200 Y CB 2.069 40.188 38.460 -0.568 0.000 1.288 200 Y HN 0.535 nan 8.280 nan 0.000 0.481 201 T N -2.415 112.078 114.554 -0.101 0.000 2.936 201 T HA 0.348 4.698 4.350 0.000 0.000 0.282 201 T C -2.333 172.454 174.700 0.146 0.000 1.003 201 T CA -2.285 59.806 62.100 -0.014 0.000 1.005 201 T CB 1.766 70.680 68.868 0.076 0.000 1.097 201 T HN 0.259 nan 8.240 nan 0.000 0.532 202 P HA -0.052 nan 4.420 nan 0.000 0.216 202 P C 1.502 178.987 177.300 0.309 0.000 1.150 202 P CA 1.030 64.298 63.100 0.280 0.000 0.837 202 P CB 0.096 31.896 31.700 0.166 0.000 0.786 203 K N 0.199 120.759 120.400 0.266 0.000 2.026 203 K HA -0.127 4.193 4.320 0.000 0.000 0.208 203 K C 2.178 178.950 176.600 0.285 0.000 1.048 203 K CA 2.121 58.569 56.287 0.269 0.000 0.929 203 K CB -0.420 32.196 32.500 0.193 0.000 0.713 203 K HN 0.144 nan 8.250 nan 0.000 0.439 204 S N -0.134 115.710 115.700 0.240 0.000 2.428 204 S HA -0.132 4.338 4.470 0.000 0.000 0.230 204 S C 1.896 176.678 174.600 0.304 0.000 1.014 204 S CA 0.538 58.883 58.200 0.241 0.000 0.957 204 S CB -0.543 62.786 63.200 0.215 0.000 0.784 204 S HN 0.388 nan 8.310 nan 0.000 0.499 205 F N 2.082 122.097 119.950 0.108 0.000 2.134 205 F HA 0.044 4.571 4.527 -0.000 0.000 0.299 205 F C 1.858 177.621 175.800 -0.061 0.000 1.097 205 F CA 0.971 58.868 58.000 -0.172 0.000 1.264 205 F CB -0.726 38.179 39.000 -0.158 0.000 1.001 205 F HN 0.298 nan 8.300 nan 0.000 0.479 206 F N 1.439 121.371 119.950 -0.030 0.000 2.134 206 F HA -0.165 4.362 4.527 -0.000 0.000 0.299 206 F C 2.198 177.913 175.800 -0.142 0.000 1.097 206 F CA 2.132 60.058 58.000 -0.123 0.000 1.264 206 F CB -0.887 38.112 39.000 -0.001 0.000 1.001 206 F HN 0.063 nan 8.300 nan 0.000 0.479 207 E N 0.020 120.032 120.200 -0.314 0.000 2.118 207 E HA -0.221 4.129 4.350 0.000 0.000 0.195 207 E C 2.354 178.756 176.600 -0.331 0.000 0.992 207 E CA 1.615 57.786 56.400 -0.381 0.000 0.804 207 E CB -0.350 29.303 29.700 -0.079 0.000 0.741 207 E HN 0.550 nan 8.360 nan 0.000 0.458 208 S N 0.387 115.944 115.700 -0.237 0.000 2.447 208 S HA -0.149 4.321 4.470 0.000 0.000 0.233 208 S C 2.126 176.557 174.600 -0.281 0.000 1.006 208 S CA 1.463 59.558 58.200 -0.174 0.000 0.957 208 S CB -0.605 62.564 63.200 -0.051 0.000 0.773 208 S HN 0.378 nan 8.310 nan 0.000 0.507 209 T N -2.437 111.832 114.554 -0.476 0.000 3.023 209 T HA 0.329 4.679 4.350 0.000 0.000 0.266 209 T C 1.875 176.358 174.700 -0.362 0.000 1.093 209 T CA 1.108 62.912 62.100 -0.494 0.000 1.129 209 T CB -0.981 67.498 68.868 -0.648 0.000 0.899 209 T HN 1.278 nan 8.240 nan 0.000 0.491 210 G N 1.253 109.826 108.800 -0.380 0.000 2.184 210 G HA2 -0.236 3.724 3.960 0.000 0.000 0.264 210 G HA3 -0.236 3.724 3.960 0.000 0.000 0.264 210 G C 0.038 174.804 174.900 -0.223 0.000 0.975 210 G CA 0.318 45.258 45.100 -0.267 0.000 0.642 210 G HN 0.664 nan 8.290 nan 0.000 0.536 211 L N 0.061 121.121 121.223 -0.272 0.000 2.461 211 L HA 0.440 4.780 4.340 0.000 0.000 0.272 211 L C 0.704 177.616 176.870 0.070 0.000 1.197 211 L CA 0.339 55.165 54.840 -0.024 0.000 0.836 211 L CB 0.653 42.756 42.059 0.074 0.000 1.105 211 L HN 0.098 nan 8.230 nan 0.000 0.477 212 K N 1.541 122.080 120.400 0.232 0.000 2.443 212 K HA 0.407 4.727 4.320 0.000 0.000 0.252 212 K C 0.346 177.147 176.600 0.335 0.000 0.933 212 K CA -0.558 55.881 56.287 0.252 0.000 0.792 212 K CB 2.021 34.584 32.500 0.104 0.000 1.185 212 K HN 0.615 nan 8.250 nan 0.000 0.425 213 A N 1.557 124.569 122.820 0.321 0.000 1.940 213 A HA -0.190 4.130 4.320 0.000 0.000 0.219 213 A C 1.963 179.706 177.584 0.264 0.000 1.176 213 A CA 2.368 54.602 52.037 0.328 0.000 0.631 213 A CB -0.600 18.524 19.000 0.207 0.000 0.814 213 A HN 0.779 nan 8.150 nan 0.000 0.446 214 S N -0.317 115.467 115.700 0.140 0.000 2.507 214 S HA -0.115 4.355 4.470 0.000 0.000 0.235 214 S C 0.977 175.528 174.600 -0.082 0.000 0.988 214 S CA 1.200 59.432 58.200 0.053 0.000 0.944 214 S CB -0.385 62.838 63.200 0.038 0.000 0.762 214 S HN 0.489 nan 8.310 nan 0.000 0.526 215 D N 0.359 120.624 120.400 -0.225 0.000 2.312 215 D HA 0.111 4.751 4.640 0.000 0.000 0.211 215 D C -0.476 175.267 176.300 -0.928 0.000 0.964 215 D CA 0.701 54.289 54.000 -0.685 0.000 0.877 215 D CB -0.056 40.168 40.800 -0.960 0.000 0.924 215 D HN 0.519 nan 8.370 nan 0.000 0.515 216 Y N -0.485 119.768 120.300 -0.079 0.000 2.409 216 Y HA 0.418 4.968 4.550 -0.000 0.000 0.339 216 Y C 0.307 176.222 175.900 0.025 0.000 1.033 216 Y CA -1.364 56.735 58.100 -0.003 0.000 1.094 216 Y CB 1.834 40.370 38.460 0.125 0.000 1.210 216 Y HN -0.334 nan 8.280 nan 0.000 0.456 217 V N -0.844 119.162 119.914 0.153 0.000 2.735 217 V HA 0.721 4.841 4.120 0.000 0.000 0.310 217 V C -0.394 175.781 176.094 0.135 0.000 1.061 217 V CA -0.931 61.459 62.300 0.149 0.000 0.913 217 V CB 1.677 33.542 31.823 0.070 0.000 1.005 217 V HN 0.702 nan 8.190 nan 0.000 0.428 218 S N 3.823 119.616 115.700 0.156 0.000 2.508 218 S HA 0.822 5.292 4.470 0.000 0.000 0.284 218 S C -0.680 174.013 174.600 0.155 0.000 1.192 218 S CA -0.541 57.726 58.200 0.111 0.000 1.070 218 S CB 0.293 63.521 63.200 0.048 0.000 1.004 218 S HN 0.712 nan 8.310 nan 0.000 0.493 219 L N 3.206 124.527 121.223 0.163 0.000 2.370 219 L HA 0.706 5.046 4.340 0.000 0.000 0.266 219 L C 0.206 177.194 176.870 0.197 0.000 1.002 219 L CA -0.680 54.297 54.840 0.229 0.000 0.818 219 L CB 2.366 44.630 42.059 0.341 0.000 1.325 219 L HN 0.665 nan 8.230 nan 0.000 0.418 220 T N -0.487 114.026 114.554 -0.068 0.000 2.681 220 T HA 0.549 4.899 4.350 0.000 0.000 0.296 220 T C -1.577 172.639 174.700 -0.807 0.000 1.157 220 T CA -0.407 61.417 62.100 -0.460 0.000 1.025 220 T CB 2.010 70.762 68.868 -0.192 0.000 1.441 220 T HN 0.492 nan 8.240 nan 0.000 0.504 221 S N 1.110 116.240 115.700 -0.950 0.000 2.511 221 S HA 0.676 5.146 4.470 0.000 0.000 0.233 221 S C -2.134 172.105 174.600 -0.601 0.000 1.104 221 S CA -0.447 57.375 58.200 -0.631 0.000 1.129 221 S CB -0.151 62.616 63.200 -0.721 0.000 1.159 221 S HN 0.521 nan 8.310 nan 0.000 0.451 222 Y N 0.538 120.912 120.300 0.124 0.000 2.625 222 Y HA 0.430 4.980 4.550 0.000 0.000 0.338 222 Y C 1.302 177.195 175.900 -0.012 0.000 1.123 222 Y CA -0.785 57.395 58.100 0.133 0.000 1.046 222 Y CB 1.886 40.491 38.460 0.242 0.000 1.299 222 Y HN 0.497 nan 8.280 nan 0.000 0.464 223 T N -4.130 110.539 114.554 0.192 0.000 3.054 223 T HA -0.004 4.346 4.350 0.000 0.000 0.255 223 T C 0.800 175.420 174.700 -0.134 0.000 1.035 223 T CA 0.399 62.418 62.100 -0.134 0.000 0.941 223 T CB -0.349 68.493 68.868 -0.044 0.000 1.026 223 T HN 0.793 nan 8.240 nan 0.000 0.533 224 H N 0.268 119.213 119.070 -0.208 0.000 2.547 224 H HA 0.221 4.777 4.556 -0.000 0.000 0.266 224 H C -0.074 174.814 175.328 -0.733 0.000 0.988 224 H CA 0.084 55.901 56.048 -0.385 0.000 1.147 224 H CB -0.314 29.245 29.762 -0.339 0.000 1.365 224 H HN 0.486 nan 8.280 nan 0.000 0.589 225 H N 0.210 118.856 119.070 -0.707 0.000 2.865 225 H HA 0.351 4.907 4.556 -0.000 0.000 0.372 225 H C -2.577 172.472 175.328 -0.465 0.000 1.173 225 H CA -1.946 53.729 56.048 -0.622 0.000 1.147 225 H CB 2.296 31.478 29.762 -0.965 0.000 1.805 225 H HN 0.132 nan 8.280 nan 0.000 0.553 226 P HA 0.017 nan 4.420 nan 0.000 0.272 226 P C -0.243 176.958 177.300 -0.166 0.000 1.223 226 P CA -0.051 62.925 63.100 -0.206 0.000 0.784 226 P CB 0.327 31.996 31.700 -0.051 0.000 0.923 227 F N 1.367 121.264 119.950 -0.089 0.000 2.496 227 F HA 0.101 4.628 4.527 0.000 0.000 0.344 227 F C 1.034 176.733 175.800 -0.170 0.000 1.155 227 F CA 0.634 58.464 58.000 -0.283 0.000 1.302 227 F CB -0.663 37.980 39.000 -0.596 0.000 1.159 227 F HN 0.423 nan 8.300 nan 0.000 0.595 228 Y N -1.752 118.747 120.300 0.331 0.000 4.668 228 Y HA -0.252 4.298 4.550 -0.000 0.000 0.234 228 Y C 0.636 176.661 175.900 0.208 0.000 1.056 228 Y CA 0.072 58.311 58.100 0.231 0.000 2.025 228 Y CB -2.794 35.770 38.460 0.172 0.000 1.613 228 Y HN 0.639 nan 8.280 nan 0.000 0.653 229 T N -3.016 111.699 114.554 0.269 0.000 2.927 229 T HA 0.764 5.114 4.350 0.000 0.000 0.286 229 T C -0.241 174.525 174.700 0.109 0.000 1.040 229 T CA -1.070 61.136 62.100 0.176 0.000 1.010 229 T CB 2.709 71.648 68.868 0.117 0.000 1.177 229 T HN 0.175 nan 8.240 nan 0.000 0.546 230 Q N 0.377 120.156 119.800 -0.036 0.000 2.274 230 Q HA 0.685 5.025 4.340 0.000 0.000 0.260 230 Q C -1.221 174.729 176.000 -0.082 0.000 0.974 230 Q CA -0.854 54.821 55.803 -0.214 0.000 0.876 230 Q CB 1.768 30.242 28.738 -0.440 0.000 1.297 230 Q HN 0.737 nan 8.270 nan 0.000 0.446 231 F N -0.626 119.123 119.950 -0.336 0.000 2.686 231 F HA 0.716 5.243 4.527 -0.000 0.000 0.311 231 F C -3.015 172.604 175.800 -0.302 0.000 1.128 231 F CA -2.834 54.929 58.000 -0.396 0.000 0.946 231 F CB 0.958 39.474 39.000 -0.805 0.000 1.336 231 F HN 0.234 nan 8.300 nan 0.000 0.457 232 P HA 0.329 nan 4.420 nan 0.000 0.297 232 P C -0.687 176.595 177.300 -0.029 0.000 1.331 232 P CA -0.166 62.827 63.100 -0.177 0.000 0.803 232 P CB 1.719 33.398 31.700 -0.035 0.000 0.929 233 L N 3.423 124.538 121.223 -0.179 0.000 2.578 233 L HA -0.076 4.264 4.340 0.000 0.000 0.279 233 L C 0.853 177.831 176.870 0.181 0.000 1.227 233 L CA 0.468 55.356 54.840 0.080 0.000 0.900 233 L CB 0.033 42.078 42.059 -0.023 0.000 1.144 233 L HN 0.373 nan 8.230 nan 0.000 0.496 234 E N 5.323 125.713 120.200 0.318 0.000 2.110 234 E HA 0.226 4.576 4.350 0.000 0.000 0.300 234 E C -0.466 176.239 176.600 0.175 0.000 1.278 234 E CA 0.074 56.619 56.400 0.242 0.000 1.365 234 E CB -0.289 29.566 29.700 0.258 0.000 1.283 234 E HN 0.378 nan 8.360 nan 0.000 0.490 235 I N -3.343 117.301 120.570 0.123 0.000 2.828 235 I HA 0.306 4.476 4.170 0.000 0.000 0.302 235 I C 0.800 176.941 176.117 0.040 0.000 1.101 235 I CA -1.109 60.233 61.300 0.070 0.000 1.031 235 I CB 2.082 40.120 38.000 0.062 0.000 1.231 235 I HN -0.078 nan 8.210 nan 0.000 0.427 236 Q N 1.060 120.871 119.800 0.019 0.000 2.135 236 Q HA -0.142 4.198 4.340 0.000 0.000 0.204 236 Q C 0.581 176.619 176.000 0.064 0.000 0.981 236 Q CA 1.851 57.674 55.803 0.033 0.000 0.856 236 Q CB -0.011 28.723 28.738 -0.007 0.000 0.902 236 Q HN 0.683 nan 8.270 nan 0.000 0.425 237 D N -0.023 120.377 120.400 0.001 0.000 2.349 237 D HA -0.050 4.590 4.640 0.000 0.000 0.224 237 D C 0.333 176.528 176.300 -0.174 0.000 1.029 237 D CA 0.390 54.374 54.000 -0.027 0.000 0.879 237 D CB -0.130 40.591 40.800 -0.132 0.000 0.906 237 D HN 0.068 nan 8.370 nan 0.000 0.528 238 N N 1.388 119.991 118.700 -0.162 0.000 2.758 238 N HA -0.028 4.712 4.740 0.000 0.000 0.293 238 N C 1.196 176.501 175.510 -0.342 0.000 1.273 238 N CA -0.408 52.470 53.050 -0.287 0.000 1.022 238 N CB -0.324 38.066 38.487 -0.162 0.000 1.334 238 N HN 0.250 nan 8.380 nan 0.000 0.519 239 W N -0.355 120.776 121.300 -0.282 0.000 2.595 239 W HA 0.054 4.714 4.660 0.000 0.000 0.257 239 W C 0.524 176.608 176.519 -0.725 0.000 1.267 239 W CA -0.185 56.917 57.345 -0.405 0.000 1.300 239 W CB -0.409 28.912 29.460 -0.233 0.000 1.120 239 W HN 0.171 nan 8.180 nan 0.000 0.618 240 R N 0.207 120.008 120.500 -1.164 0.000 2.307 240 R HA -0.079 4.261 4.340 0.000 0.000 0.199 240 R C 0.041 176.004 176.300 -0.562 0.000 1.000 240 R CA 0.766 56.358 56.100 -0.846 0.000 1.023 240 R CB -0.719 29.105 30.300 -0.794 0.000 0.908 240 R HN 0.215 nan 8.270 nan 0.000 0.473 241 H N -1.624 117.324 119.070 -0.204 0.000 2.770 241 H HA -0.124 4.432 4.556 -0.000 0.000 0.309 241 H C 0.693 175.867 175.328 -0.256 0.000 1.206 241 H CA 0.696 56.647 56.048 -0.163 0.000 1.147 241 H CB -2.081 27.628 29.762 -0.088 0.000 1.422 241 H HN 0.441 nan 8.280 nan 0.000 0.420 245 Y N 1.926 122.148 120.300 -0.131 0.000 2.319 245 Y HA 0.451 5.001 4.550 0.000 0.000 0.328 245 Y C 0.758 176.652 175.900 -0.010 0.000 1.133 245 Y CA -0.130 57.950 58.100 -0.034 0.000 1.265 245 Y CB 0.707 39.183 38.460 0.027 0.000 1.218 245 Y HN 0.571 nan 8.280 nan 0.000 0.508 246 N N 3.532 122.363 118.700 0.219 0.000 2.425 246 N HA 0.445 5.185 4.740 0.000 0.000 0.268 246 N C -1.650 173.964 175.510 0.173 0.000 0.991 246 N CA -0.245 52.932 53.050 0.211 0.000 0.931 246 N CB 0.502 39.187 38.487 0.330 0.000 1.130 246 N HN 0.602 nan 8.380 nan 0.000 0.493 247 L N 4.003 125.269 121.223 0.072 0.000 2.354 247 L HA 0.624 4.964 4.340 0.000 0.000 0.269 247 L C -2.137 174.549 176.870 -0.307 0.000 1.005 247 L CA -2.298 52.491 54.840 -0.085 0.000 0.819 247 L CB 2.497 44.612 42.059 0.093 0.000 1.311 247 L HN 0.424 nan 8.230 nan 0.000 0.423 248 P HA -0.015 nan 4.420 nan 0.000 0.269 248 P C 0.466 177.615 177.300 -0.250 0.000 1.209 248 P CA -0.367 62.160 63.100 -0.955 0.000 0.776 248 P CB 0.751 31.865 31.700 -0.976 0.000 0.876 249 L N 2.543 123.703 121.223 -0.105 0.000 2.042 249 L HA -0.195 4.145 4.340 0.000 0.000 0.210 249 L C 1.556 178.507 176.870 0.134 0.000 1.076 249 L CA 2.122 57.008 54.840 0.077 0.000 0.749 249 L CB -1.237 40.880 42.059 0.097 0.000 0.893 249 L HN 0.282 nan 8.230 nan 0.000 0.432 250 D N -0.504 119.929 120.400 0.054 0.000 2.117 250 D HA -0.182 4.458 4.640 0.000 0.000 0.197 250 D C 2.061 178.407 176.300 0.077 0.000 0.987 250 D CA 1.409 55.443 54.000 0.057 0.000 0.829 250 D CB 0.011 40.822 40.800 0.019 0.000 0.961 250 D HN 0.549 nan 8.370 nan 0.000 0.460 251 E N -0.250 119.990 120.200 0.067 0.000 2.106 251 E HA -0.098 4.252 4.350 0.000 0.000 0.192 251 E C 0.967 177.678 176.600 0.184 0.000 0.984 251 E CA -0.079 56.380 56.400 0.099 0.000 0.806 251 E CB -0.022 29.731 29.700 0.088 0.000 0.750 251 E HN 0.139 nan 8.360 nan 0.000 0.458 255 V N 1.570 121.532 119.914 0.080 0.000 2.343 255 V HA -0.226 3.894 4.120 0.000 0.000 0.247 255 V C 1.992 178.078 176.094 -0.013 0.000 1.051 255 V CA 2.062 64.362 62.300 -0.000 0.000 1.036 255 V CB -0.610 31.171 31.823 -0.071 0.000 0.654 255 V HN 0.203 nan 8.190 nan 0.000 0.451 256 F N 0.805 120.638 119.950 -0.194 0.000 2.069 256 F HA -0.187 4.340 4.527 0.000 0.000 0.298 256 F C 2.270 178.044 175.800 -0.044 0.000 1.113 256 F CA 2.102 59.962 58.000 -0.233 0.000 1.214 256 F CB -0.761 37.979 39.000 -0.434 0.000 0.978 256 F HN 0.199 nan 8.300 nan 0.000 0.474 257 D N -0.584 119.976 120.400 0.266 0.000 2.117 257 D HA -0.171 4.469 4.640 0.000 0.000 0.198 257 D C 1.948 178.326 176.300 0.130 0.000 0.982 257 D CA 1.142 55.271 54.000 0.214 0.000 0.828 257 D CB -0.518 40.379 40.800 0.162 0.000 0.967 257 D HN 0.154 nan 8.370 nan 0.000 0.464 258 N N 0.033 118.786 118.700 0.089 0.000 2.166 258 N HA -0.117 4.623 4.740 0.000 0.000 0.186 258 N C 1.556 177.108 175.510 0.071 0.000 1.019 258 N CA 1.486 54.571 53.050 0.060 0.000 0.856 258 N CB -0.098 38.403 38.487 0.024 0.000 0.993 258 N HN 0.099 nan 8.380 nan 0.000 0.426 259 A N 0.881 123.730 122.820 0.049 0.000 1.851 259 A HA -0.120 4.200 4.320 0.000 0.000 0.216 259 A C 2.082 179.780 177.584 0.189 0.000 1.195 259 A CA 1.350 53.438 52.037 0.085 0.000 0.622 259 A CB -0.790 18.212 19.000 0.004 0.000 0.831 259 A HN 0.315 nan 8.150 nan 0.000 0.444 260 I N 0.733 121.390 120.570 0.144 0.000 2.179 260 I HA -0.199 3.971 4.170 0.000 0.000 0.242 260 I C 1.720 177.912 176.117 0.124 0.000 1.088 260 I CA 1.393 62.777 61.300 0.141 0.000 1.357 260 I CB -1.704 36.385 38.000 0.148 0.000 1.051 260 I HN 0.326 nan 8.210 nan 0.000 0.409 261 N N 0.608 119.377 118.700 0.115 0.000 2.453 261 N HA -0.092 4.648 4.740 0.000 0.000 0.183 261 N C 1.524 177.090 175.510 0.093 0.000 1.041 261 N CA 1.483 54.586 53.050 0.089 0.000 0.900 261 N CB -0.213 38.319 38.487 0.074 0.000 0.961 261 N HN 0.515 nan 8.380 nan 0.000 0.443 262 T N -3.974 110.667 114.554 0.145 0.000 3.145 262 T HA 0.428 4.778 4.350 0.000 0.000 0.255 262 T C 1.121 175.900 174.700 0.132 0.000 1.039 262 T CA 0.240 62.442 62.100 0.170 0.000 0.928 262 T CB 0.451 69.459 68.868 0.234 0.000 1.029 262 T HN 0.204 nan 8.240 nan 0.000 0.554 263 G N 0.382 109.225 108.800 0.072 0.000 2.163 263 G HA2 -0.182 3.778 3.960 0.000 0.000 0.213 263 G HA3 -0.182 3.778 3.960 0.000 0.000 0.213 263 G C -0.287 174.482 174.900 -0.218 0.000 0.991 263 G CA -0.428 44.611 45.100 -0.102 0.000 0.653 263 G HN 0.580 nan 8.290 nan 0.000 0.518 264 Y N 1.034 121.344 120.300 0.017 0.000 2.453 264 Y HA 0.680 5.230 4.550 -0.000 0.000 0.326 264 Y C 1.156 177.097 175.900 0.069 0.000 1.186 264 Y CA 0.104 58.223 58.100 0.031 0.000 1.200 264 Y CB 1.580 40.069 38.460 0.047 0.000 1.247 264 Y HN 0.299 nan 8.280 nan 0.000 0.482 265 T N -1.045 113.666 114.554 0.262 0.000 2.938 265 T HA 0.833 5.183 4.350 0.000 0.000 0.285 265 T C -0.836 174.078 174.700 0.358 0.000 1.028 265 T CA -0.790 61.465 62.100 0.259 0.000 1.005 265 T CB 1.278 70.288 68.868 0.237 0.000 1.157 265 T HN 0.443 nan 8.240 nan 0.000 0.550 266 I N 0.756 121.462 120.570 0.228 0.000 2.499 266 I HA 0.555 4.725 4.170 0.000 0.000 0.288 266 I C 0.018 176.059 176.117 -0.128 0.000 1.048 266 I CA -1.392 59.898 61.300 -0.018 0.000 1.062 266 I CB 1.974 39.827 38.000 -0.245 0.000 1.238 266 I HN 0.940 nan 8.210 nan 0.000 0.426 267 A N 5.759 128.194 122.820 -0.641 0.000 2.354 267 A HA 0.343 4.663 4.320 0.000 0.000 0.281 267 A C -1.361 175.926 177.584 -0.495 0.000 1.174 267 A CA -0.024 51.486 52.037 -0.879 0.000 0.828 267 A CB 0.020 17.860 19.000 -1.934 0.000 1.099 267 A HN 0.720 nan 8.150 nan 0.000 0.516 268 W N 3.381 124.567 121.300 -0.189 0.000 2.424 268 W HA 0.581 5.241 4.660 0.000 0.000 0.318 268 W C 0.038 176.765 176.519 0.345 0.000 1.016 268 W CA -1.052 56.350 57.345 0.095 0.000 1.268 268 W CB 1.289 30.808 29.460 0.097 0.000 1.297 268 W HN 0.817 nan 8.180 nan 0.000 0.428 269 G N 3.555 112.468 108.800 0.189 0.000 2.335 269 G HA2 0.501 4.461 3.960 0.000 0.000 0.314 269 G HA3 0.501 4.461 3.960 0.000 0.000 0.314 269 G C -1.239 173.446 174.900 -0.360 0.000 1.129 269 G CA -0.354 44.682 45.100 -0.106 0.000 0.912 269 G HN 0.423 nan 8.290 nan 0.000 0.443 270 S N 1.004 116.381 115.700 -0.539 0.000 2.588 270 S HA 0.417 4.887 4.470 0.000 0.000 0.275 270 S C -1.383 173.068 174.600 -0.248 0.000 1.130 270 S CA -0.777 57.143 58.200 -0.466 0.000 0.855 270 S CB 2.051 64.663 63.200 -0.980 0.000 1.116 270 S HN 0.600 nan 8.310 nan 0.000 0.472 271 D N 1.791 122.114 120.400 -0.129 0.000 2.351 271 D HA 0.239 4.879 4.640 0.000 0.000 0.251 271 D C 0.900 177.176 176.300 -0.039 0.000 1.137 271 D CA -0.091 53.860 54.000 -0.082 0.000 0.879 271 D CB 1.378 42.142 40.800 -0.059 0.000 1.181 271 D HN 0.461 nan 8.370 nan 0.000 0.448 272 V N 0.987 120.829 119.914 -0.120 0.000 3.253 272 V HA 0.198 4.318 4.120 0.000 0.000 0.320 272 V C 0.544 176.601 176.094 -0.062 0.000 1.442 272 V CA -0.039 62.114 62.300 -0.245 0.000 1.097 272 V CB -0.313 30.888 31.823 -1.037 0.000 1.008 272 V HN 0.470 nan 8.190 nan 0.000 0.463 273 S N 1.154 116.866 115.700 0.021 0.000 4.087 273 S HA 0.575 5.045 4.470 0.000 0.000 0.213 273 S C -0.174 174.516 174.600 0.150 0.000 1.415 273 S CA -0.293 57.949 58.200 0.071 0.000 0.893 273 S CB -0.362 62.853 63.200 0.024 0.000 1.529 273 S HN 0.621 nan 8.310 nan 0.000 0.457 274 E N 0.976 121.330 120.200 0.257 0.000 2.366 274 E HA 0.254 4.604 4.350 0.000 0.000 0.278 274 E C 0.457 177.251 176.600 0.324 0.000 0.923 274 E CA -0.478 56.105 56.400 0.306 0.000 0.761 274 E CB 1.874 31.842 29.700 0.446 0.000 1.231 274 E HN 0.472 nan 8.360 nan 0.000 0.443 275 S N 0.504 116.363 115.700 0.264 0.000 2.419 275 S HA -0.136 4.334 4.470 0.000 0.000 0.235 275 S C 1.714 176.474 174.600 0.266 0.000 1.019 275 S CA 1.311 59.651 58.200 0.234 0.000 0.982 275 S CB -0.270 63.044 63.200 0.189 0.000 0.789 275 S HN 0.654 nan 8.310 nan 0.000 0.490 276 G N 0.364 109.359 108.800 0.325 0.000 2.443 276 G HA2 0.007 3.967 3.960 0.000 0.000 0.219 276 G HA3 0.007 3.967 3.960 0.000 0.000 0.219 276 G C 0.235 175.296 174.900 0.268 0.000 1.131 276 G CA -0.044 45.249 45.100 0.322 0.000 0.775 276 G HN 0.533 nan 8.290 nan 0.000 0.547 277 F N 3.214 123.292 119.950 0.212 0.000 2.421 277 F HA 0.476 5.003 4.527 0.000 0.000 0.358 277 F C 0.751 176.694 175.800 0.239 0.000 1.115 277 F CA -0.675 57.413 58.000 0.147 0.000 1.160 277 F CB 0.852 39.949 39.000 0.161 0.000 1.123 277 F HN 0.010 nan 8.300 nan 0.000 0.508 278 T N 2.649 117.186 114.554 -0.029 0.000 2.942 278 T HA 0.350 4.700 4.350 0.000 0.000 0.289 278 T C 1.055 175.914 174.700 0.265 0.000 1.044 278 T CA -0.915 61.274 62.100 0.148 0.000 1.023 278 T CB 1.658 70.585 68.868 0.099 0.000 1.123 278 T HN 0.747 nan 8.240 nan 0.000 0.512 279 R N 0.395 121.058 120.500 0.272 0.000 2.189 279 R HA 0.033 4.373 4.340 0.000 0.000 0.218 279 R C 0.235 176.607 176.300 0.119 0.000 1.074 279 R CA 1.011 57.304 56.100 0.322 0.000 0.991 279 R CB -0.419 30.009 30.300 0.214 0.000 0.883 279 R HN 0.561 nan 8.270 nan 0.000 0.457 280 D N 0.786 121.180 120.400 -0.009 0.000 2.352 280 D HA 0.099 4.739 4.640 0.000 0.000 0.236 280 D C 0.586 176.687 176.300 -0.332 0.000 1.148 280 D CA 0.830 54.736 54.000 -0.156 0.000 0.844 280 D CB 0.718 41.483 40.800 -0.058 0.000 0.933 280 D HN 0.582 nan 8.370 nan 0.000 0.507 281 G N 0.838 109.241 108.800 -0.663 0.000 2.132 281 G HA2 -0.245 3.715 3.960 0.000 0.000 0.234 281 G HA3 -0.245 3.715 3.960 0.000 0.000 0.234 281 G C 0.353 174.879 174.900 -0.622 0.000 0.989 281 G CA 0.402 44.735 45.100 -1.278 0.000 0.676 281 G HN 0.441 nan 8.290 nan 0.000 0.522 282 V N -3.200 116.519 119.914 -0.324 0.000 2.823 282 V HA 0.987 5.107 4.120 0.000 0.000 0.312 282 V C -0.012 175.978 176.094 -0.174 0.000 1.072 282 V CA -0.587 61.600 62.300 -0.189 0.000 0.937 282 V CB 2.121 33.761 31.823 -0.306 0.000 1.013 282 V HN 1.827 nan 8.190 nan 0.000 0.430 283 A N 4.118 126.844 122.820 -0.158 0.000 2.323 283 A HA 0.879 5.199 4.320 0.000 0.000 0.305 283 A C -0.293 177.177 177.584 -0.190 0.000 1.275 283 A CA -0.075 51.725 52.037 -0.395 0.000 0.804 283 A CB 0.943 19.470 19.000 -0.788 0.000 1.152 283 A HN 2.161 nan 8.150 nan 0.000 0.487 287 D N 1.139 121.548 120.400 0.016 0.000 2.393 287 D HA 0.100 4.740 4.640 0.000 0.000 0.232 287 D C 0.557 176.862 176.300 0.009 0.000 1.192 287 D CA 0.039 54.040 54.000 0.001 0.000 0.882 287 D CB 0.680 41.473 40.800 -0.010 0.000 1.038 287 D HN 0.116 nan 8.370 nan 0.000 0.499 288 D N 3.046 123.468 120.400 0.036 0.000 2.123 288 D HA -0.181 4.459 4.640 0.000 0.000 0.196 288 D C 1.475 177.699 176.300 -0.127 0.000 0.992 288 D CA 1.155 55.184 54.000 0.048 0.000 0.833 288 D CB 0.289 41.168 40.800 0.132 0.000 0.954 288 D HN 0.635 nan 8.370 nan 0.000 0.455 289 E N 0.617 120.752 120.200 -0.109 0.000 2.051 289 E HA -0.151 4.199 4.350 0.000 0.000 0.192 289 E C 2.090 178.568 176.600 -0.204 0.000 0.991 289 E CA 0.856 57.154 56.400 -0.170 0.000 0.799 289 E CB 0.019 29.666 29.700 -0.089 0.000 0.748 289 E HN 0.276 nan 8.360 nan 0.000 0.449 290 K N 0.481 120.805 120.400 -0.127 0.000 2.057 290 K HA -0.098 4.222 4.320 0.000 0.000 0.206 290 K C 2.220 178.733 176.600 -0.146 0.000 1.050 290 K CA 1.021 57.245 56.287 -0.105 0.000 0.935 290 K CB -0.078 32.399 32.500 -0.038 0.000 0.715 290 K HN -0.013 nan 8.250 nan 0.000 0.439 291 V N 2.069 121.887 119.914 -0.160 0.000 2.392 291 V HA -0.282 3.838 4.120 0.000 0.000 0.249 291 V C 2.597 178.470 176.094 -0.368 0.000 1.059 291 V CA 1.794 64.004 62.300 -0.150 0.000 1.051 291 V CB -0.572 31.251 31.823 0.001 0.000 0.658 291 V HN 0.441 nan 8.190 nan 0.000 0.455 292 Q N 0.551 119.857 119.800 -0.823 0.000 2.061 292 Q HA -0.282 4.058 4.340 0.000 0.000 0.204 292 Q C 2.083 177.850 176.000 -0.389 0.000 0.984 292 Q CA 2.303 57.484 55.803 -1.037 0.000 0.846 292 Q CB -0.165 27.780 28.738 -1.322 0.000 0.902 292 Q HN 0.760 nan 8.270 nan 0.000 0.421 293 E N 0.056 120.090 120.200 -0.277 0.000 2.418 293 E HA -0.073 4.277 4.350 0.000 0.000 0.197 293 E C 1.854 178.404 176.600 -0.083 0.000 1.026 293 E CA 0.451 56.766 56.400 -0.142 0.000 0.862 293 E CB 0.135 29.768 29.700 -0.112 0.000 0.799 293 E HN 0.378 nan 8.360 nan 0.000 0.518 294 L N 0.625 121.799 121.223 -0.081 0.000 2.513 294 L HA 0.066 4.406 4.340 0.000 0.000 0.222 294 L C 1.377 178.247 176.870 0.000 0.000 1.096 294 L CA -0.246 54.576 54.840 -0.030 0.000 0.857 294 L CB 0.158 42.206 42.059 -0.019 0.000 1.026 294 L HN 0.049 nan 8.230 nan 0.000 0.469 295 S N -0.678 115.029 115.700 0.011 0.000 2.626 295 S HA 0.166 4.636 4.470 0.000 0.000 0.257 295 S C 1.332 175.974 174.600 0.070 0.000 1.288 295 S CA -0.012 58.240 58.200 0.086 0.000 0.980 295 S CB 1.147 64.480 63.200 0.222 0.000 0.975 295 S HN 0.172 nan 8.310 nan 0.000 0.577 296 G N -0.368 108.485 108.800 0.088 0.000 2.511 296 G HA2 0.295 4.255 3.960 0.000 0.000 0.217 296 G HA3 0.295 4.255 3.960 0.000 0.000 0.217 296 G C 0.732 175.682 174.900 0.084 0.000 1.133 296 G CA 0.425 45.565 45.100 0.068 0.000 0.792 296 G HN 1.220 nan 8.290 nan 0.000 0.539 297 S N 0.386 116.170 115.700 0.140 0.000 2.549 297 S HA 0.495 4.965 4.470 0.000 0.000 0.279 297 S C 0.441 175.115 174.600 0.122 0.000 1.321 297 S CA 0.314 58.613 58.200 0.165 0.000 1.054 297 S CB -0.172 63.208 63.200 0.300 0.000 0.899 297 S HN 0.643 nan 8.310 nan 0.000 0.497 301 H N -1.491 117.648 119.070 0.116 0.000 2.422 301 H HA -0.153 4.403 4.556 0.000 0.000 0.298 301 H C 1.970 177.391 175.328 0.154 0.000 1.098 301 H CA 2.383 58.497 56.048 0.110 0.000 1.315 301 H CB -0.736 29.084 29.762 0.098 0.000 1.382 301 H HN 0.790 nan 8.280 nan 0.000 0.523 302 W N 1.486 122.795 121.300 0.015 0.000 2.418 302 W HA -0.121 4.539 4.660 -0.000 0.000 0.319 302 W C 2.580 179.111 176.519 0.019 0.000 1.183 302 W CA 2.545 59.901 57.345 0.017 0.000 1.327 302 W CB -0.838 28.633 29.460 0.019 0.000 1.163 302 W HN 0.557 nan 8.180 nan 0.000 0.479 303 L N 2.071 123.455 121.223 0.269 0.000 2.197 303 L HA -0.192 4.148 4.340 0.000 0.000 0.215 303 L C 2.439 179.293 176.870 -0.027 0.000 1.095 303 L CA 3.950 58.868 54.840 0.130 0.000 0.764 303 L CB -2.565 39.608 42.059 0.190 0.000 0.897 303 L HN 0.282 nan 8.230 nan 0.000 0.436 304 K N -0.995 119.396 120.400 -0.015 0.000 2.459 304 K HA 0.452 4.772 4.320 0.000 0.000 0.193 304 K C 0.992 177.538 176.600 -0.090 0.000 1.030 304 K CA 0.640 56.905 56.287 -0.037 0.000 1.026 304 K CB -0.408 32.091 32.500 -0.003 0.000 0.809 304 K HN 0.604 nan 8.250 nan 0.000 0.504 305 L N 1.477 122.596 121.223 -0.174 0.000 2.436 305 L HA 0.445 4.785 4.340 0.000 0.000 0.265 305 L C 0.645 177.381 176.870 -0.223 0.000 1.168 305 L CA -0.418 54.297 54.840 -0.209 0.000 0.815 305 L CB 0.879 42.757 42.059 -0.301 0.000 1.109 305 L HN 0.380 nan 8.230 nan 0.000 0.462 306 K N 5.230 125.535 120.400 -0.159 0.000 2.322 306 K HA 0.306 4.626 4.320 0.000 0.000 0.283 306 K C -1.879 174.632 176.600 -0.150 0.000 1.042 306 K CA -0.876 55.336 56.287 -0.125 0.000 0.958 306 K CB -0.810 31.643 32.500 -0.077 0.000 0.984 306 K HN 0.668 nan 8.250 nan 0.000 0.473 307 P HA -0.309 nan 4.420 nan 0.000 0.220 307 P C 1.636 178.891 177.300 -0.074 0.000 1.155 307 P CA 2.386 65.426 63.100 -0.099 0.000 0.880 307 P CB 0.087 31.763 31.700 -0.040 0.000 0.790 308 E N -0.522 119.646 120.200 -0.053 0.000 2.267 308 E HA -0.205 4.145 4.350 0.000 0.000 0.197 308 E C 1.862 178.434 176.600 -0.046 0.000 0.998 308 E CA 1.970 58.349 56.400 -0.034 0.000 0.830 308 E CB -1.558 28.127 29.700 -0.026 0.000 0.751 308 E HN 0.532 nan 8.360 nan 0.000 0.491 309 E N 0.290 120.441 120.200 -0.082 0.000 2.473 309 E HA 0.153 4.503 4.350 0.000 0.000 0.204 309 E C 1.959 178.491 176.600 -0.113 0.000 0.994 309 E CA 0.560 56.911 56.400 -0.081 0.000 0.945 309 E CB -0.245 29.407 29.700 -0.081 0.000 0.990 309 E HN 0.559 nan 8.360 nan 0.000 0.493 310 K N -0.401 119.874 120.400 -0.208 0.000 2.057 310 K HA -0.012 4.308 4.320 0.000 0.000 0.207 310 K C 1.654 178.268 176.600 0.024 0.000 1.049 310 K CA 1.804 57.930 56.287 -0.268 0.000 0.931 310 K CB -0.211 32.039 32.500 -0.417 0.000 0.714 310 K HN 0.426 nan 8.250 nan 0.000 0.440 311 K N 0.166 120.578 120.400 0.020 0.000 3.192 311 K HA -0.189 4.131 4.320 0.000 0.000 0.278 311 K C 0.823 177.487 176.600 0.107 0.000 1.164 311 K CA 1.272 57.592 56.287 0.054 0.000 0.816 311 K CB -2.910 29.613 32.500 0.039 0.000 1.256 311 K HN 0.199 nan 8.250 nan 0.000 0.497 312 L N -0.533 120.775 121.223 0.142 0.000 2.093 312 L HA -0.087 4.253 4.340 0.000 0.000 0.208 312 L C 1.866 178.855 176.870 0.197 0.000 1.085 312 L CA 1.831 56.786 54.840 0.192 0.000 0.755 312 L CB -0.002 42.185 42.059 0.212 0.000 0.904 312 L HN 0.681 nan 8.230 nan 0.000 0.435 313 N N -1.818 116.999 118.700 0.195 0.000 2.187 313 N HA 0.015 4.755 4.740 0.000 0.000 0.212 313 N C 1.270 176.986 175.510 0.343 0.000 1.152 313 N CA 0.854 54.060 53.050 0.261 0.000 0.872 313 N CB 0.524 39.139 38.487 0.213 0.000 1.025 313 N HN 0.310 nan 8.380 nan 0.000 0.514 314 T N -2.623 112.060 114.554 0.216 0.000 3.023 314 T HA 0.190 4.540 4.350 0.000 0.000 0.253 314 T C 0.577 175.160 174.700 -0.195 0.000 1.038 314 T CA -0.008 62.183 62.100 0.151 0.000 0.962 314 T CB 0.521 69.425 68.868 0.060 0.000 1.018 314 T HN 0.212 nan 8.240 nan 0.000 0.521 315 K N 0.147 120.298 120.400 -0.415 0.000 2.522 315 K HA 0.668 4.988 4.320 0.000 0.000 0.275 315 K C -3.568 172.606 176.600 -0.710 0.000 1.006 315 K CA -2.459 53.304 56.287 -0.873 0.000 0.890 315 K CB 0.798 33.062 32.500 -0.394 0.000 1.475 315 K HN -0.277 nan 8.250 nan 0.000 0.441 316 P HA 0.056 nan 4.420 nan 0.000 0.264 316 P C -1.154 176.159 177.300 0.022 0.000 1.193 316 P CA 0.119 63.187 63.100 -0.053 0.000 0.763 316 P CB 0.574 32.263 31.700 -0.018 0.000 0.810 317 Q N 3.334 123.206 119.800 0.120 0.000 2.456 317 Q HA 0.434 4.774 4.340 0.000 0.000 0.283 317 Q C -2.549 173.510 176.000 0.098 0.000 1.084 317 Q CA -2.133 53.727 55.803 0.095 0.000 0.801 317 Q CB 1.523 30.327 28.738 0.111 0.000 1.434 317 Q HN 0.311 nan 8.270 nan 0.000 0.419 318 P HA 0.072 nan 4.420 nan 0.000 0.271 318 P C -0.590 176.735 177.300 0.042 0.000 1.220 318 P CA -0.073 63.080 63.100 0.088 0.000 0.768 318 P CB 0.798 32.543 31.700 0.074 0.000 0.848 319 Q N 1.638 121.437 119.800 -0.003 0.000 2.227 319 Q HA 0.269 4.609 4.340 0.000 0.000 0.245 319 Q C -0.034 175.772 176.000 -0.324 0.000 0.926 319 Q CA -0.752 54.893 55.803 -0.264 0.000 0.895 319 Q CB 1.420 29.761 28.738 -0.661 0.000 1.230 319 Q HN 0.322 nan 8.270 nan 0.000 0.450 320 K N 1.417 121.627 120.400 -0.317 0.000 2.349 320 K HA 0.123 4.443 4.320 0.000 0.000 0.288 320 K C -1.406 174.931 176.600 -0.438 0.000 1.058 320 K CA 0.132 56.265 56.287 -0.257 0.000 0.953 320 K CB 0.273 32.657 32.500 -0.194 0.000 0.997 320 K HN 0.367 nan 8.250 nan 0.000 0.477 321 W N 6.571 127.834 121.300 -0.062 0.000 2.283 321 W HA 0.263 4.923 4.660 -0.000 0.000 0.317 321 W C 0.065 176.538 176.519 -0.076 0.000 1.042 321 W CA -0.891 56.422 57.345 -0.052 0.000 1.348 321 W CB 0.506 29.951 29.460 -0.025 0.000 1.216 321 W HN 0.588 nan 8.180 nan 0.000 0.404 322 C N 2.054 121.385 119.300 0.052 0.000 2.604 322 C HA 0.730 5.190 4.460 0.000 0.000 0.396 322 C C 1.181 176.236 174.990 0.108 0.000 1.282 322 C CA -0.429 58.582 59.018 -0.011 0.000 2.292 322 C CB -0.263 27.406 27.740 -0.118 0.000 2.633 322 C HN 0.735 nan 8.230 nan 0.000 0.620 323 T N -0.002 114.607 114.554 0.092 0.000 2.816 323 T HA 0.246 4.596 4.350 0.000 0.000 0.282 323 T C 0.784 175.568 174.700 0.140 0.000 0.993 323 T CA 0.249 62.414 62.100 0.109 0.000 0.994 323 T CB 0.896 69.818 68.868 0.089 0.000 1.025 323 T HN 0.882 nan 8.240 nan 0.000 0.529 324 Q N 0.817 120.701 119.800 0.139 0.000 2.096 324 Q HA -0.071 4.269 4.340 0.000 0.000 0.204 324 Q C 2.361 178.468 176.000 0.179 0.000 0.982 324 Q CA 2.295 58.198 55.803 0.167 0.000 0.850 324 Q CB -1.042 27.806 28.738 0.183 0.000 0.901 324 Q HN 0.913 nan 8.270 nan 0.000 0.422 325 A N 0.068 122.977 122.820 0.148 0.000 1.930 325 A HA -0.197 4.123 4.320 0.000 0.000 0.217 325 A C 1.888 179.564 177.584 0.154 0.000 1.175 325 A CA 1.598 53.717 52.037 0.136 0.000 0.627 325 A CB -0.534 18.525 19.000 0.098 0.000 0.815 325 A HN 0.547 nan 8.150 nan 0.000 0.443 326 E N -0.747 119.548 120.200 0.159 0.000 2.077 326 E HA -0.190 4.160 4.350 0.000 0.000 0.193 326 E C 2.277 179.083 176.600 0.344 0.000 0.989 326 E CA 1.146 57.666 56.400 0.199 0.000 0.800 326 E CB -0.169 29.603 29.700 0.119 0.000 0.746 326 E HN 0.613 nan 8.360 nan 0.000 0.452 327 R N 0.904 121.617 120.500 0.355 0.000 2.081 327 R HA -0.229 4.111 4.340 0.000 0.000 0.235 327 R C 2.321 178.827 176.300 0.343 0.000 1.131 327 R CA 1.694 58.030 56.100 0.392 0.000 0.960 327 R CB -0.022 30.459 30.300 0.302 0.000 0.856 327 R HN 0.032 nan 8.270 nan 0.000 0.436 328 Q N 0.623 120.611 119.800 0.314 0.000 2.084 328 Q HA -0.145 4.195 4.340 0.000 0.000 0.202 328 Q C 1.966 178.092 176.000 0.210 0.000 0.978 328 Q CA 1.479 57.472 55.803 0.317 0.000 0.844 328 Q CB -0.347 28.536 28.738 0.241 0.000 0.898 328 Q HN 0.371 nan 8.270 nan 0.000 0.426 329 L N 0.106 121.429 121.223 0.168 0.000 2.042 329 L HA -0.070 4.270 4.340 0.000 0.000 0.210 329 L C 2.050 178.977 176.870 0.096 0.000 1.076 329 L CA 2.349 57.250 54.840 0.103 0.000 0.749 329 L CB -1.081 41.040 42.059 0.104 0.000 0.893 329 L HN 0.244 nan 8.230 nan 0.000 0.432 330 A N -1.751 121.159 122.820 0.150 0.000 1.969 330 A HA -0.257 4.063 4.320 0.000 0.000 0.218 330 A C 2.248 179.888 177.584 0.094 0.000 1.169 330 A CA 1.645 53.734 52.037 0.088 0.000 0.635 330 A CB -1.047 17.938 19.000 -0.024 0.000 0.810 330 A HN 0.647 nan 8.150 nan 0.000 0.445 331 Y N 1.015 121.319 120.300 0.007 0.000 2.220 331 Y HA -0.107 4.443 4.550 -0.000 0.000 0.291 331 Y C 1.573 177.410 175.900 -0.106 0.000 1.129 331 Y CA 1.610 59.670 58.100 -0.066 0.000 1.161 331 Y CB -0.121 38.222 38.460 -0.196 0.000 0.997 331 Y HN 0.328 nan 8.280 nan 0.000 0.522 332 D N -0.079 120.206 120.400 -0.191 0.000 2.178 332 D HA -0.143 4.497 4.640 0.000 0.000 0.202 332 D C 1.271 177.403 176.300 -0.279 0.000 0.974 332 D CA 1.466 55.284 54.000 -0.305 0.000 0.841 332 D CB -0.429 40.258 40.800 -0.188 0.000 0.953 332 D HN 0.586 nan 8.370 nan 0.000 0.478 333 N N -0.829 117.773 118.700 -0.162 0.000 2.230 333 N HA -0.120 4.620 4.740 0.000 0.000 0.202 333 N C -0.166 175.300 175.510 -0.073 0.000 1.119 333 N CA -0.160 52.781 53.050 -0.182 0.000 0.851 333 N CB -0.053 38.381 38.487 -0.087 0.000 0.990 333 N HN -0.043 nan 8.380 nan 0.000 0.497 334 Y N -0.658 119.569 120.300 -0.122 0.000 4.936 334 Y HA -0.225 4.325 4.550 -0.000 0.000 0.266 334 Y C 1.015 176.883 175.900 -0.053 0.000 0.909 334 Y CA 0.209 58.250 58.100 -0.098 0.000 1.828 334 Y CB -2.144 36.268 38.460 -0.080 0.000 1.283 334 Y HN 0.327 nan 8.280 nan 0.000 0.511 335 E N -0.332 119.930 120.200 0.104 0.000 2.208 335 E HA -0.007 4.343 4.350 0.000 0.000 0.193 335 E C 0.330 176.932 176.600 0.004 0.000 0.988 335 E CA 1.277 57.710 56.400 0.056 0.000 0.828 335 E CB 0.121 29.854 29.700 0.054 0.000 0.763 335 E HN 0.278 nan 8.360 nan 0.000 0.478 336 T N 1.868 116.428 114.554 0.011 0.000 2.842 336 T HA 0.229 4.579 4.350 0.000 0.000 0.308 336 T C -0.124 174.629 174.700 0.089 0.000 1.041 336 T CA -0.543 61.563 62.100 0.010 0.000 0.964 336 T CB 1.340 70.211 68.868 0.006 0.000 0.972 336 T HN 0.054 nan 8.240 nan 0.000 0.460 337 T N -0.465 114.108 114.554 0.032 0.000 2.950 337 T HA 0.471 4.821 4.350 0.000 0.000 0.288 337 T C -0.123 174.587 174.700 0.017 0.000 1.035 337 T CA -0.995 61.117 62.100 0.021 0.000 1.028 337 T CB 1.450 70.285 68.868 -0.056 0.000 1.109 337 T HN 0.307 nan 8.240 nan 0.000 0.514 338 D N 0.419 120.828 120.400 0.015 0.000 2.600 338 D HA 0.137 4.777 4.640 0.000 0.000 0.226 338 D C 0.342 176.616 176.300 -0.044 0.000 1.119 338 D CA -0.281 53.710 54.000 -0.016 0.000 1.051 338 D CB -0.365 40.424 40.800 -0.018 0.000 1.106 338 D HN 0.372 nan 8.370 nan 0.000 0.491 339 D N 0.622 120.993 120.400 -0.047 0.000 2.123 339 D HA -0.040 4.600 4.640 0.000 0.000 0.200 339 D C 0.270 176.595 176.300 0.041 0.000 0.976 339 D CA 1.020 55.005 54.000 -0.025 0.000 0.831 339 D CB 0.073 40.841 40.800 -0.053 0.000 0.974 339 D HN 0.533 nan 8.370 nan 0.000 0.469 340 H N -1.440 117.521 119.070 -0.181 0.000 3.123 340 H HA 0.483 5.039 4.556 -0.000 0.000 0.346 340 H C -0.288 174.909 175.328 -0.220 0.000 1.138 340 H CA -0.349 55.593 56.048 -0.177 0.000 1.273 340 H CB 1.209 30.845 29.762 -0.209 0.000 1.926 340 H HN -0.005 nan 8.280 nan 0.000 0.524 344 I N 5.107 125.814 120.570 0.227 0.000 2.342 344 I HA 0.200 4.370 4.170 0.000 0.000 0.291 344 I C -0.036 176.194 176.117 0.189 0.000 1.010 344 I CA -0.307 61.062 61.300 0.114 0.000 1.308 344 I CB 0.636 38.557 38.000 -0.132 0.000 1.400 344 I HN 0.729 nan 8.210 nan 0.000 0.488 345 Y N 4.024 124.355 120.300 0.053 0.000 2.563 345 Y HA 0.716 5.266 4.550 0.000 0.000 0.250 345 Y C 0.306 176.241 175.900 0.059 0.000 1.126 345 Y CA -0.599 57.536 58.100 0.057 0.000 1.231 345 Y CB 0.114 38.601 38.460 0.045 0.000 1.288 345 Y HN 0.416 nan 8.280 nan 0.000 0.537 346 G N 0.494 109.088 108.800 -0.343 0.000 2.550 346 G HA2 0.571 4.531 3.960 0.000 0.000 0.293 346 G HA3 0.571 4.531 3.960 0.000 0.000 0.293 346 G C -2.176 172.657 174.900 -0.111 0.000 1.402 346 G CA -0.970 43.984 45.100 -0.242 0.000 0.784 346 G HN 0.101 nan 8.290 nan 0.000 0.482 347 I N 0.395 120.926 120.570 -0.066 0.000 2.582 347 I HA 0.693 4.863 4.170 0.000 0.000 0.292 347 I C 0.185 176.288 176.117 -0.022 0.000 1.066 347 I CA -0.817 60.451 61.300 -0.053 0.000 1.053 347 I CB 2.157 40.135 38.000 -0.036 0.000 1.241 347 I HN 0.833 nan 8.210 nan 0.000 0.421 348 A N 5.784 128.621 122.820 0.029 0.000 2.532 348 A HA 0.842 5.162 4.320 0.000 0.000 0.290 348 A C -1.222 176.478 177.584 0.192 0.000 1.143 348 A CA -0.743 51.360 52.037 0.110 0.000 0.728 348 A CB 1.978 21.081 19.000 0.171 0.000 1.317 348 A HN 0.654 nan 8.150 nan 0.000 0.414 349 K N 0.612 121.129 120.400 0.195 0.000 2.318 349 K HA 0.452 4.772 4.320 0.000 0.000 0.249 349 K C -1.170 175.552 176.600 0.203 0.000 0.942 349 K CA -0.752 55.679 56.287 0.240 0.000 0.808 349 K CB 1.773 34.351 32.500 0.130 0.000 1.189 349 K HN 0.881 nan 8.250 nan 0.000 0.428 350 D N 0.622 121.157 120.400 0.224 0.000 2.451 350 D HA -0.084 4.556 4.640 0.000 0.000 0.259 350 D C 1.053 177.334 176.300 -0.032 0.000 1.201 350 D CA -0.225 53.737 54.000 -0.063 0.000 1.028 350 D CB 0.530 41.318 40.800 -0.021 0.000 1.095 350 D HN 0.451 nan 8.370 nan 0.000 0.539 351 Q N -0.344 119.391 119.800 -0.108 0.000 2.291 351 Q HA -0.169 4.171 4.340 0.000 0.000 0.206 351 Q C 0.419 176.406 176.000 -0.022 0.000 0.976 351 Q CA 1.274 57.036 55.803 -0.069 0.000 0.875 351 Q CB -0.361 28.316 28.738 -0.102 0.000 0.927 351 Q HN 0.634 nan 8.270 nan 0.000 0.450 352 E N 0.293 120.498 120.200 0.007 0.000 2.479 352 E HA 0.153 4.503 4.350 0.000 0.000 0.193 352 E C 0.777 177.411 176.600 0.056 0.000 1.049 352 E CA 0.504 56.922 56.400 0.029 0.000 0.870 352 E CB 0.460 30.183 29.700 0.037 0.000 0.944 352 E HN 0.607 nan 8.360 nan 0.000 0.492 353 G N 2.068 110.911 108.800 0.072 0.000 2.179 353 G HA2 -0.245 3.715 3.960 0.000 0.000 0.260 353 G HA3 -0.245 3.715 3.960 0.000 0.000 0.260 353 G C 0.233 175.201 174.900 0.114 0.000 0.977 353 G CA -0.044 45.103 45.100 0.080 0.000 0.641 353 G HN 0.208 nan 8.290 nan 0.000 0.533 354 N N 1.305 120.106 118.700 0.168 0.000 2.441 354 N HA 0.281 5.021 4.740 0.000 0.000 0.251 354 N C 0.230 175.857 175.510 0.196 0.000 1.242 354 N CA 0.508 53.660 53.050 0.170 0.000 0.898 354 N CB 0.562 39.164 38.487 0.192 0.000 1.100 354 N HN 0.583 nan 8.380 nan 0.000 0.443 355 E N 0.841 121.049 120.200 0.013 0.000 2.204 355 E HA 0.376 4.726 4.350 0.000 0.000 0.276 355 E C -0.959 175.476 176.600 -0.275 0.000 0.974 355 E CA -0.409 55.980 56.400 -0.018 0.000 0.815 355 E CB 1.045 30.695 29.700 -0.084 0.000 1.119 355 E HN 0.416 nan 8.360 nan 0.000 0.393 356 Y N 0.453 120.678 120.300 -0.124 0.000 2.524 356 Y HA 0.297 4.847 4.550 -0.000 0.000 0.347 356 Y C -0.597 175.105 175.900 -0.330 0.000 1.005 356 Y CA -0.901 57.107 58.100 -0.153 0.000 1.025 356 Y CB 0.952 39.398 38.460 -0.022 0.000 1.275 356 Y HN 0.468 nan 8.280 nan 0.000 0.460 360 K N 3.677 124.314 120.400 0.395 0.000 2.285 360 K HA 0.391 4.711 4.320 0.000 0.000 0.286 360 K C -0.205 176.473 176.600 0.130 0.000 1.072 360 K CA -0.294 56.123 56.287 0.217 0.000 0.913 360 K CB 0.704 33.228 32.500 0.041 0.000 1.067 360 K HN 0.703 nan 8.250 nan 0.000 0.479 361 N N 0.799 119.548 118.700 0.082 0.000 2.478 361 N HA 0.164 4.904 4.740 0.000 0.000 0.275 361 N C -0.473 174.969 175.510 -0.113 0.000 1.221 361 N CA -0.372 52.581 53.050 -0.162 0.000 0.979 361 N CB 1.412 39.613 38.487 -0.477 0.000 1.202 361 N HN 0.545 nan 8.380 nan 0.000 0.564 362 S N -0.261 115.288 115.700 -0.250 0.000 2.661 362 S HA 0.270 4.740 4.470 0.000 0.000 0.245 362 S C -0.426 174.206 174.600 0.052 0.000 1.117 362 S CA -0.682 57.457 58.200 -0.102 0.000 1.091 362 S CB -0.480 62.650 63.200 -0.115 0.000 0.887 362 S HN 0.522 nan 8.310 nan 0.000 0.491 363 W N 2.256 123.566 121.300 0.016 0.000 2.862 363 W HA 0.598 5.258 4.660 -0.000 0.000 0.426 363 W C 1.172 177.733 176.519 0.069 0.000 0.950 363 W CA -0.610 56.751 57.345 0.027 0.000 2.150 363 W CB -0.616 28.883 29.460 0.065 0.000 1.161 363 W HN 0.712 nan 8.180 nan 0.000 0.696 364 G N 0.972 109.912 108.800 0.234 0.000 2.750 364 G HA2 -0.290 3.670 3.960 0.000 0.000 0.228 364 G HA3 -0.290 3.670 3.960 0.000 0.000 0.228 364 G C 0.718 175.744 174.900 0.210 0.000 1.367 364 G CA 0.360 45.564 45.100 0.174 0.000 0.871 364 G HN 0.243 nan 8.290 nan 0.000 0.560 365 T N -2.752 111.895 114.554 0.155 0.000 3.069 365 T HA 0.249 4.599 4.350 0.000 0.000 0.252 365 T C 0.934 175.706 174.700 0.120 0.000 1.053 365 T CA 0.817 63.002 62.100 0.141 0.000 0.964 365 T CB 0.184 69.113 68.868 0.102 0.000 1.005 365 T HN 0.726 nan 8.240 nan 0.000 0.532 366 N N 3.171 121.947 118.700 0.126 0.000 3.050 366 N HA 0.266 5.006 4.740 0.000 0.000 0.289 366 N C -0.677 174.889 175.510 0.094 0.000 1.209 366 N CA -0.120 52.985 53.050 0.091 0.000 1.154 366 N CB -0.296 38.238 38.487 0.078 0.000 1.444 366 N HN 0.639 nan 8.380 nan 0.000 0.529 367 S N -0.375 115.357 115.700 0.052 0.000 2.643 367 S HA 0.278 4.748 4.470 0.000 0.000 0.270 367 S C 0.728 175.240 174.600 -0.147 0.000 1.166 367 S CA -0.960 57.225 58.200 -0.025 0.000 0.815 367 S CB 1.334 64.544 63.200 0.016 0.000 1.139 367 S HN 0.184 nan 8.310 nan 0.000 0.472 368 K N -0.348 119.861 120.400 -0.319 0.000 2.074 368 K HA -0.112 4.208 4.320 0.000 0.000 0.209 368 K C 0.129 176.401 176.600 -0.546 0.000 1.048 368 K CA 1.953 57.930 56.287 -0.516 0.000 0.926 368 K CB -0.357 31.651 32.500 -0.821 0.000 0.713 368 K HN 0.680 nan 8.250 nan 0.000 0.444 369 Y N 0.869 121.109 120.300 -0.100 0.000 2.751 369 Y HA 0.284 4.834 4.550 -0.000 0.000 0.289 369 Y C -0.399 175.506 175.900 0.008 0.000 1.110 369 Y CA -0.882 57.208 58.100 -0.017 0.000 1.251 369 Y CB -0.043 38.431 38.460 0.023 0.000 1.178 369 Y HN 0.096 nan 8.280 nan 0.000 0.540 370 N N 0.672 119.427 118.700 0.092 0.000 2.740 370 N HA -0.197 4.543 4.740 0.000 0.000 0.248 370 N C 1.208 176.815 175.510 0.161 0.000 1.062 370 N CA 1.371 54.487 53.050 0.111 0.000 0.704 370 N CB -1.293 37.257 38.487 0.106 0.000 0.968 370 N HN 0.818 nan 8.380 nan 0.000 0.547 371 G N -2.001 106.929 108.800 0.217 0.000 2.175 371 G HA2 -0.270 3.690 3.960 0.000 0.000 0.244 371 G HA3 -0.270 3.690 3.960 0.000 0.000 0.244 371 G C -0.070 175.112 174.900 0.470 0.000 0.982 371 G CA 0.239 45.569 45.100 0.383 0.000 0.641 371 G HN 0.376 nan 8.290 nan 0.000 0.527 372 I N 0.376 121.142 120.570 0.327 0.000 2.437 372 I HA 0.533 4.703 4.170 0.000 0.000 0.298 372 I C 0.299 176.554 176.117 0.231 0.000 0.984 372 I CA -1.449 60.019 61.300 0.280 0.000 1.214 372 I CB 1.060 39.119 38.000 0.099 0.000 1.365 372 I HN 0.157 nan 8.210 nan 0.000 0.469 373 W N 4.620 125.847 121.300 -0.121 0.000 2.706 373 W HA 0.401 5.061 4.660 0.000 0.000 0.346 373 W C -1.235 174.998 176.519 -0.476 0.000 1.071 373 W CA -0.573 56.678 57.345 -0.157 0.000 1.206 373 W CB 1.995 31.425 29.460 -0.051 0.000 1.413 373 W HN 0.298 nan 8.180 nan 0.000 0.542 374 Y N 1.150 121.302 120.300 -0.247 0.000 2.328 374 Y HA 0.495 5.045 4.550 0.000 0.000 0.333 374 Y C 0.315 176.165 175.900 -0.084 0.000 0.958 374 Y CA -0.683 57.163 58.100 -0.423 0.000 1.167 374 Y CB 1.388 39.064 38.460 -1.307 0.000 1.151 374 Y HN 0.294 nan 8.280 nan 0.000 0.470 375 A N 2.494 125.424 122.820 0.184 0.000 2.287 375 A HA 0.595 4.915 4.320 0.000 0.000 0.317 375 A C 0.006 177.713 177.584 0.205 0.000 1.220 375 A CA -0.766 51.386 52.037 0.193 0.000 0.835 375 A CB 0.327 19.447 19.000 0.200 0.000 1.180 375 A HN 0.743 nan 8.150 nan 0.000 0.500 376 S N 2.509 118.276 115.700 0.112 0.000 2.579 376 S HA 0.133 4.603 4.470 0.000 0.000 0.275 376 S C 0.854 175.419 174.600 -0.058 0.000 1.345 376 S CA -0.050 57.998 58.200 -0.254 0.000 1.031 376 S CB 0.684 63.694 63.200 -0.317 0.000 0.892 376 S HN 0.674 nan 8.310 nan 0.000 0.529 377 K N 1.602 121.910 120.400 -0.153 0.000 2.152 377 K HA -0.134 4.186 4.320 0.000 0.000 0.206 377 K C 2.386 179.024 176.600 0.064 0.000 1.048 377 K CA 1.378 57.682 56.287 0.029 0.000 0.933 377 K CB -0.662 31.890 32.500 0.087 0.000 0.721 377 K HN 0.787 nan 8.250 nan 0.000 0.447 378 A N 0.991 123.637 122.820 -0.291 0.000 1.898 378 A HA -0.170 4.150 4.320 0.000 0.000 0.216 378 A C 1.961 179.494 177.584 -0.084 0.000 1.181 378 A CA 1.068 52.764 52.037 -0.570 0.000 0.620 378 A CB -0.625 17.583 19.000 -1.319 0.000 0.819 378 A HN 0.344 nan 8.150 nan 0.000 0.442 379 F N 0.697 120.615 119.950 -0.054 0.000 2.102 379 F HA -0.161 4.366 4.527 -0.000 0.000 0.298 379 F C 2.240 178.198 175.800 0.264 0.000 1.105 379 F CA 2.048 60.147 58.000 0.163 0.000 1.239 379 F CB -0.251 38.885 39.000 0.226 0.000 0.991 379 F HN 0.030 nan 8.300 nan 0.000 0.474 380 V N 1.104 121.258 119.914 0.400 0.000 2.343 380 V HA -0.293 3.826 4.120 0.000 0.000 0.247 380 V C 2.583 178.773 176.094 0.160 0.000 1.051 380 V CA 2.216 64.702 62.300 0.309 0.000 1.036 380 V CB -0.828 30.990 31.823 -0.008 0.000 0.654 380 V HN 0.341 nan 8.190 nan 0.000 0.451 381 R N -1.173 119.394 120.500 0.111 0.000 2.105 381 R HA -0.226 4.114 4.340 0.000 0.000 0.239 381 R C 2.358 178.802 176.300 0.239 0.000 1.135 381 R CA 2.058 58.254 56.100 0.160 0.000 0.967 381 R CB -0.310 30.111 30.300 0.202 0.000 0.861 381 R HN 0.574 nan 8.270 nan 0.000 0.442 382 Y N 0.469 120.781 120.300 0.020 0.000 2.347 382 Y HA 0.080 4.630 4.550 0.000 0.000 0.294 382 Y C 1.411 177.300 175.900 -0.017 0.000 1.117 382 Y CA 1.023 59.120 58.100 -0.004 0.000 1.184 382 Y CB 0.430 38.851 38.460 -0.065 0.000 1.047 382 Y HN -0.126 nan 8.280 nan 0.000 0.546 383 K N -0.178 120.145 120.400 -0.128 0.000 2.353 383 K HA 0.186 4.506 4.320 0.000 0.000 0.195 383 K C 0.689 177.300 176.600 0.019 0.000 1.031 383 K CA 0.243 56.380 56.287 -0.250 0.000 1.079 383 K CB 0.174 32.278 32.500 -0.661 0.000 0.857 383 K HN 0.151 nan 8.250 nan 0.000 0.535 387 I N -2.502 118.257 120.570 0.315 0.000 2.934 387 I HA 0.833 5.003 4.170 0.000 0.000 0.306 387 I C -1.254 174.843 176.117 -0.033 0.000 1.110 387 I CA -1.082 60.279 61.300 0.100 0.000 1.019 387 I CB 2.278 40.169 38.000 -0.182 0.000 1.227 387 I HN 0.211 nan 8.210 nan 0.000 0.434 388 V N 4.189 123.909 119.914 -0.325 0.000 2.540 388 V HA 0.725 4.845 4.120 0.000 0.000 0.302 388 V C -0.132 175.718 176.094 -0.407 0.000 1.035 388 V CA -0.446 61.651 62.300 -0.339 0.000 0.873 388 V CB 1.902 33.446 31.823 -0.465 0.000 0.992 388 V HN 0.735 nan 8.190 nan 0.000 0.428 389 V N 0.623 120.495 119.914 -0.069 0.000 3.130 389 V HA 0.603 4.723 4.120 0.000 0.000 0.310 389 V C -0.257 176.069 176.094 0.386 0.000 1.158 389 V CA -0.934 61.471 62.300 0.175 0.000 1.029 389 V CB 1.883 33.712 31.823 0.010 0.000 1.057 389 V HN 0.883 nan 8.190 nan 0.000 0.436 390 H N 1.270 120.576 119.070 0.393 0.000 2.815 390 H HA 0.242 4.798 4.556 0.000 0.000 0.350 390 H C 0.992 176.236 175.328 -0.138 0.000 1.080 390 H CA 1.099 57.187 56.048 0.067 0.000 1.433 390 H CB 1.392 31.221 29.762 0.112 0.000 1.432 390 H HN 0.805 nan 8.280 nan 0.000 0.592 391 K N 2.416 122.605 120.400 -0.353 0.000 2.113 391 K HA -0.159 4.161 4.320 0.000 0.000 0.208 391 K C 0.998 177.542 176.600 -0.094 0.000 1.047 391 K CA 1.793 57.959 56.287 -0.202 0.000 0.928 391 K CB 0.200 32.550 32.500 -0.251 0.000 0.716 391 K HN 0.583 nan 8.250 nan 0.000 0.446 392 D N 0.072 120.535 120.400 0.105 0.000 2.371 392 D HA -0.038 4.602 4.640 0.000 0.000 0.221 392 D C 1.388 177.403 176.300 -0.475 0.000 0.986 392 D CA 0.499 54.447 54.000 -0.086 0.000 0.899 392 D CB 0.105 40.934 40.800 0.047 0.000 0.902 392 D HN 0.212 nan 8.370 nan 0.000 0.530 393 A N 0.133 122.531 122.820 -0.703 0.000 2.119 393 A HA 0.046 4.367 4.320 0.000 0.000 0.216 393 A C 1.137 178.544 177.584 -0.295 0.000 1.152 393 A CA 0.109 51.705 52.037 -0.735 0.000 0.708 393 A CB -0.218 18.441 19.000 -0.569 0.000 0.805 393 A HN 0.167 nan 8.150 nan 0.000 0.460 394 L N 1.107 122.205 121.223 -0.208 0.000 2.380 394 L HA 0.255 4.595 4.340 0.000 0.000 0.273 394 L C -2.326 174.491 176.870 -0.089 0.000 1.138 394 L CA -2.046 52.719 54.840 -0.124 0.000 0.832 394 L CB 0.573 42.561 42.059 -0.118 0.000 1.124 394 L HN 0.018 nan 8.230 nan 0.000 0.454 395 P HA -0.030 nan 4.420 nan 0.000 0.268 395 P C 0.544 177.822 177.300 -0.036 0.000 1.205 395 P CA -0.188 62.893 63.100 -0.032 0.000 0.771 395 P CB 0.822 32.516 31.700 -0.010 0.000 0.858 396 K N 3.019 123.400 120.400 -0.031 0.000 2.044 396 K HA -0.244 4.076 4.320 0.000 0.000 0.210 396 K C 1.962 178.539 176.600 -0.037 0.000 1.049 396 K CA 2.002 58.268 56.287 -0.034 0.000 0.927 396 K CB -1.336 31.149 32.500 -0.025 0.000 0.713 396 K HN 0.583 nan 8.250 nan 0.000 0.443 397 A N 0.127 122.929 122.820 -0.030 0.000 1.930 397 A HA 0.054 4.374 4.320 0.000 0.000 0.217 397 A C 2.297 179.854 177.584 -0.045 0.000 1.175 397 A CA 1.743 53.758 52.037 -0.037 0.000 0.627 397 A CB -0.444 18.541 19.000 -0.026 0.000 0.815 397 A HN 0.543 nan 8.150 nan 0.000 0.443 398 I N -0.884 119.671 120.570 -0.026 0.000 2.202 398 I HA -0.224 3.946 4.170 0.000 0.000 0.242 398 I C 2.505 178.596 176.117 -0.042 0.000 1.091 398 I CA 1.392 62.688 61.300 -0.007 0.000 1.368 398 I CB -0.269 37.746 38.000 0.025 0.000 1.058 398 I HN 0.291 nan 8.210 nan 0.000 0.410 399 K N 0.944 121.304 120.400 -0.066 0.000 2.059 399 K HA -0.265 4.055 4.320 0.000 0.000 0.212 399 K C 2.182 178.729 176.600 -0.089 0.000 1.050 399 K CA 1.921 58.149 56.287 -0.097 0.000 0.927 399 K CB -0.192 32.256 32.500 -0.087 0.000 0.714 399 K HN 0.348 nan 8.250 nan 0.000 0.447 400 A N 1.176 123.951 122.820 -0.074 0.000 1.898 400 A HA -0.166 4.154 4.320 0.000 0.000 0.216 400 A C 1.835 179.362 177.584 -0.095 0.000 1.181 400 A CA 1.506 53.500 52.037 -0.072 0.000 0.620 400 A CB -0.274 18.688 19.000 -0.063 0.000 0.819 400 A HN 0.249 nan 8.150 nan 0.000 0.442 401 K N -0.438 119.880 120.400 -0.137 0.000 2.209 401 K HA 0.005 4.325 4.320 0.000 0.000 0.204 401 K C 1.437 177.957 176.600 -0.133 0.000 1.048 401 K CA 1.098 57.230 56.287 -0.259 0.000 0.940 401 K CB -0.275 31.929 32.500 -0.492 0.000 0.729 401 K HN 0.471 nan 8.250 nan 0.000 0.451 402 L N -0.446 120.759 121.223 -0.031 0.000 2.558 402 L HA 0.095 4.435 4.340 0.000 0.000 0.225 402 L C 1.034 177.926 176.870 0.037 0.000 1.128 402 L CA 0.293 55.160 54.840 0.044 0.000 0.868 402 L CB -0.033 41.945 42.059 -0.134 0.000 1.006 402 L HN 0.383 nan 8.230 nan 0.000 0.454 403 G N 1.302 110.097 108.800 -0.010 0.000 2.176 403 G HA2 -0.288 3.672 3.960 0.000 0.000 0.252 403 G HA3 -0.288 3.672 3.960 0.000 0.000 0.252 403 G C 0.119 175.015 174.900 -0.008 0.000 1.024 403 G CA -0.170 44.936 45.100 0.009 0.000 0.755 403 G HN 0.311 nan 8.290 nan 0.000 0.507 404 I N 1.138 121.664 120.570 -0.073 0.000 2.301 404 I HA 0.519 4.689 4.170 0.000 0.000 0.292 404 I C 1.094 177.172 176.117 -0.064 0.000 1.046 404 I CA 0.083 61.327 61.300 -0.093 0.000 1.282 404 I CB 0.653 38.529 38.000 -0.207 0.000 1.409 404 I HN 0.346 nan 8.210 nan 0.000 0.484 405 K N 0.000 120.378 120.400 -0.037 0.000 2.780 405 K HA 0.000 4.320 4.320 0.000 0.000 0.191 405 K CA 0.000 56.270 56.287 -0.029 0.000 0.838 405 K CB 0.000 32.492 32.500 -0.014 0.000 1.064 405 K HN 0.000 nan 8.250 nan 0.000 0.543