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 1f1j_1_A DATA FIRST_RESID 58 DATA SEQUENCE YQYNMNFEKL GKCIIINNKN FDKVTGMGVR NGTDKDAEAL FKCFRSLGFD DATA SEQUENCE VIVYNDCSCA KMQDLLKKAS EEDHTNAACF ACILLSHGEE NVIYGKDGVT DATA SEQUENCE PIKDLTAHFR GDRSKTLLEK PKLFFIQACR GTELDDGIQX XXXXXXXXXX DATA SEQUENCE XXXXKIPVEA DFLFAYSTVP GYYSWRSPGR GSWFVQALCS ILEEHGKDLE DATA SEQUENCE IMQILTRVND RVARHFESQS DDPHFHEKKQ IPCVVSMLTK ELYFS 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 58 Y HA 0.000 nan 4.550 nan 0.000 0.201 58 Y C 0.000 175.850 175.900 -0.083 0.000 1.272 58 Y CA 0.000 58.061 58.100 -0.065 0.000 1.940 58 Y CB 0.000 38.439 38.460 -0.035 0.000 1.050 59 Q N -0.320 119.496 119.800 0.026 0.000 2.377 59 Q HA 0.539 4.881 4.340 0.003 0.000 0.271 59 Q C -1.382 174.625 176.000 0.011 0.000 1.077 59 Q CA -0.925 54.907 55.803 0.049 0.000 0.820 59 Q CB 1.803 30.623 28.738 0.136 0.000 1.347 59 Q HN 0.112 nan 8.270 nan 0.000 0.444 60 Y N 1.582 121.933 120.300 0.085 0.000 2.402 60 Y HA 0.064 4.616 4.550 0.003 0.000 0.333 60 Y C 0.457 176.422 175.900 0.108 0.000 1.076 60 Y CA -0.277 57.870 58.100 0.078 0.000 1.299 60 Y CB 0.327 38.818 38.460 0.052 0.000 1.197 60 Y HN 0.556 nan 8.280 nan 0.000 0.517 61 N N 3.851 122.737 118.700 0.309 0.000 2.414 61 N HA -0.060 4.681 4.740 0.003 0.000 0.268 61 N C 0.117 175.841 175.510 0.356 0.000 1.286 61 N CA 0.402 53.600 53.050 0.245 0.000 0.896 61 N CB 0.436 39.051 38.487 0.213 0.000 1.093 61 N HN 0.531 nan 8.380 nan 0.000 0.480 62 M N 1.848 121.584 119.600 0.227 0.000 2.419 62 M HA 0.079 4.561 4.480 0.003 0.000 0.252 62 M C 0.385 176.796 176.300 0.186 0.000 1.143 62 M CA 0.029 55.488 55.300 0.265 0.000 0.985 62 M CB -1.032 31.668 32.600 0.166 0.000 1.489 62 M HN 0.569 nan 8.290 nan 0.000 0.484 63 N N 1.151 119.804 118.700 -0.078 0.000 2.739 63 N HA 0.200 4.942 4.740 0.003 0.000 0.266 63 N C -1.744 173.280 175.510 -0.810 0.000 1.168 63 N CA 0.229 53.086 53.050 -0.322 0.000 1.055 63 N CB 0.242 38.541 38.487 -0.313 0.000 1.393 63 N HN -0.048 nan 8.380 nan 0.000 0.514 64 F N -0.256 119.703 119.950 0.015 0.000 2.631 64 F HA 0.165 4.694 4.527 0.003 0.000 0.308 64 F C 1.276 177.082 175.800 0.010 0.000 1.097 64 F CA -0.899 57.111 58.000 0.018 0.000 0.952 64 F CB 1.380 40.396 39.000 0.027 0.000 1.307 64 F HN 0.279 nan 8.300 nan 0.000 0.450 65 E N 0.215 120.522 120.200 0.178 0.000 2.338 65 E HA -0.023 4.329 4.350 0.003 0.000 0.197 65 E C -0.494 176.163 176.600 0.095 0.000 1.007 65 E CA 1.039 57.499 56.400 0.099 0.000 0.849 65 E CB 0.168 29.913 29.700 0.074 0.000 0.774 65 E HN 0.459 nan 8.360 nan 0.000 0.506 66 K N 0.106 120.586 120.400 0.132 0.000 2.371 66 K HA 0.226 4.548 4.320 0.003 0.000 0.251 66 K C -0.117 176.516 176.600 0.055 0.000 0.934 66 K CA -0.664 55.670 56.287 0.077 0.000 0.798 66 K CB 2.277 34.826 32.500 0.082 0.000 1.204 66 K HN -0.108 nan 8.250 nan 0.000 0.427 67 L N 1.337 122.530 121.223 -0.049 0.000 1.988 67 L HA 0.169 4.511 4.340 0.003 0.000 0.207 67 L C 0.554 177.338 176.870 -0.143 0.000 1.071 67 L CA 2.221 56.951 54.840 -0.183 0.000 0.744 67 L CB -0.267 41.496 42.059 -0.493 0.000 0.893 67 L HN 0.914 nan 8.230 nan 0.000 0.433 68 G N -1.368 107.409 108.800 -0.038 0.000 2.336 68 G HA2 0.111 4.072 3.960 0.003 0.000 0.300 68 G HA3 0.111 4.072 3.960 0.003 0.000 0.300 68 G C -1.582 173.555 174.900 0.396 0.000 1.375 68 G CA -0.409 44.819 45.100 0.213 0.000 0.885 68 G HN 0.240 nan 8.290 nan 0.000 0.599 69 K N -1.269 119.379 120.400 0.413 0.000 2.154 69 K HA 0.588 4.910 4.320 0.003 0.000 0.264 69 K C -0.821 175.807 176.600 0.046 0.000 1.008 69 K CA -0.441 56.039 56.287 0.321 0.000 0.937 69 K CB 1.283 34.056 32.500 0.455 0.000 1.002 69 K HN 0.809 nan 8.250 nan 0.000 0.469 70 C N 6.336 125.581 119.300 -0.091 0.000 2.442 70 C HA 0.489 4.951 4.460 0.003 0.000 0.335 70 C C -0.729 174.110 174.990 -0.251 0.000 1.134 70 C CA -0.795 57.955 59.018 -0.447 0.000 1.344 70 C CB -0.674 26.704 27.740 -0.602 0.000 1.956 70 C HN 0.798 nan 8.230 nan 0.000 0.438 71 I N 6.825 127.258 120.570 -0.229 0.000 2.315 71 I HA 0.394 4.566 4.170 0.003 0.000 0.291 71 I C -0.117 175.968 176.117 -0.053 0.000 1.006 71 I CA -0.024 61.302 61.300 0.044 0.000 1.265 71 I CB 1.046 39.199 38.000 0.255 0.000 1.387 71 I HN 0.534 nan 8.210 nan 0.000 0.475 72 I N 7.744 128.305 120.570 -0.016 0.000 2.354 72 I HA 0.352 4.524 4.170 0.003 0.000 0.286 72 I C -0.183 175.984 176.117 0.083 0.000 1.007 72 I CA -0.421 60.848 61.300 -0.051 0.000 1.167 72 I CB 1.331 39.267 38.000 -0.108 0.000 1.320 72 I HN 0.410 nan 8.210 nan 0.000 0.458 73 I N 6.122 126.756 120.570 0.107 0.000 2.297 73 I HA 0.139 4.311 4.170 0.003 0.000 0.291 73 I C 0.060 176.228 176.117 0.084 0.000 1.033 73 I CA -0.161 61.225 61.300 0.143 0.000 1.253 73 I CB 0.661 38.749 38.000 0.147 0.000 1.396 73 I HN 0.507 nan 8.210 nan 0.000 0.476 74 N N 6.319 125.057 118.700 0.063 0.000 2.699 74 N HA 0.190 4.932 4.740 0.003 0.000 0.232 74 N C -0.954 174.559 175.510 0.005 0.000 1.027 74 N CA -0.493 52.575 53.050 0.028 0.000 0.920 74 N CB 0.282 38.771 38.487 0.002 0.000 1.148 74 N HN 0.327 nan 8.380 nan 0.000 0.509 75 N N 2.276 120.986 118.700 0.017 0.000 2.437 75 N HA 0.105 4.846 4.740 0.003 0.000 0.243 75 N C 0.661 176.126 175.510 -0.075 0.000 1.041 75 N CA -0.063 52.935 53.050 -0.086 0.000 0.940 75 N CB 1.644 40.123 38.487 -0.015 0.000 1.133 75 N HN 0.582 nan 8.380 nan 0.000 0.506 76 K N 1.630 121.934 120.400 -0.160 0.000 2.329 76 K HA 0.204 4.526 4.320 0.003 0.000 0.198 76 K C -0.411 176.172 176.600 -0.027 0.000 1.085 76 K CA 0.342 56.612 56.287 -0.028 0.000 0.961 76 K CB 0.469 32.957 32.500 -0.021 0.000 0.971 76 K HN 0.341 nan 8.250 nan 0.000 0.502 77 N N 0.736 119.283 118.700 -0.256 0.000 2.372 77 N HA 0.231 4.973 4.740 0.003 0.000 0.285 77 N C -1.357 173.927 175.510 -0.377 0.000 1.008 77 N CA -0.300 52.665 53.050 -0.142 0.000 0.880 77 N CB 1.312 39.749 38.487 -0.083 0.000 1.239 77 N HN -0.081 nan 8.380 nan 0.000 0.484 78 F N -0.059 119.915 119.950 0.040 0.000 2.523 78 F HA 0.299 4.828 4.527 0.003 0.000 0.329 78 F C 0.803 176.617 175.800 0.023 0.000 1.061 78 F CA -0.914 57.111 58.000 0.043 0.000 0.967 78 F CB 0.932 39.952 39.000 0.033 0.000 1.218 78 F HN 0.187 nan 8.300 nan 0.000 0.480 79 D N 1.372 121.892 120.400 0.200 0.000 2.414 79 D HA 0.088 4.730 4.640 0.003 0.000 0.242 79 D C 0.970 177.336 176.300 0.111 0.000 1.129 79 D CA -0.011 54.060 54.000 0.118 0.000 0.885 79 D CB 0.937 41.799 40.800 0.102 0.000 1.198 79 D HN 0.282 nan 8.370 nan 0.000 0.437 80 K N 1.448 121.888 120.400 0.065 0.000 2.360 80 K HA -0.079 4.243 4.320 0.003 0.000 0.201 80 K C 1.674 178.294 176.600 0.032 0.000 1.046 80 K CA 0.211 56.521 56.287 0.039 0.000 0.945 80 K CB -0.326 32.187 32.500 0.022 0.000 0.750 80 K HN 0.264 nan 8.250 nan 0.000 0.464 81 V N 2.015 121.958 119.914 0.047 0.000 2.626 81 V HA -0.205 3.917 4.120 0.003 0.000 0.252 81 V C 2.260 178.388 176.094 0.057 0.000 1.067 81 V CA 2.521 64.847 62.300 0.043 0.000 1.081 81 V CB -0.534 31.316 31.823 0.046 0.000 0.686 81 V HN 0.542 nan 8.190 nan 0.000 0.468 82 T N -2.639 111.969 114.554 0.089 0.000 2.942 82 T HA 0.147 4.499 4.350 0.003 0.000 0.265 82 T C 1.686 176.386 174.700 -0.000 0.000 1.062 82 T CA 1.087 63.262 62.100 0.125 0.000 1.139 82 T CB -0.263 68.742 68.868 0.228 0.000 0.883 82 T HN 1.522 nan 8.240 nan 0.000 0.468 83 G N 1.943 110.722 108.800 -0.036 0.000 2.198 83 G HA2 -0.174 3.787 3.960 0.003 0.000 0.257 83 G HA3 -0.174 3.787 3.960 0.003 0.000 0.257 83 G C -0.082 174.675 174.900 -0.239 0.000 1.042 83 G CA 0.229 45.269 45.100 -0.100 0.000 0.791 83 G HN 0.500 nan 8.290 nan 0.000 0.502 84 M N 0.609 120.009 119.600 -0.332 0.000 2.300 84 M HA 0.570 5.051 4.480 0.003 0.000 0.348 84 M C 1.040 177.117 176.300 -0.372 0.000 1.151 84 M CA -1.059 53.816 55.300 -0.708 0.000 1.046 84 M CB 0.948 32.718 32.600 -1.383 0.000 1.647 84 M HN 0.307 nan 8.290 nan 0.000 0.451 85 G N 1.635 110.231 108.800 -0.341 0.000 2.539 85 G HA2 0.452 4.414 3.960 0.003 0.000 0.258 85 G HA3 0.452 4.414 3.960 0.003 0.000 0.258 85 G C -0.399 174.622 174.900 0.202 0.000 1.202 85 G CA -0.593 44.485 45.100 -0.036 0.000 0.851 85 G HN 0.543 nan 8.290 nan 0.000 0.556 86 V N 1.370 121.380 119.914 0.160 0.000 2.540 86 V HA 0.026 4.148 4.120 0.003 0.000 0.297 86 V C 0.940 177.117 176.094 0.138 0.000 1.024 86 V CA 0.339 62.748 62.300 0.182 0.000 1.105 86 V CB 0.411 32.290 31.823 0.093 0.000 0.938 86 V HN 0.617 nan 8.190 nan 0.000 0.482 87 R N 4.618 125.206 120.500 0.145 0.000 2.608 87 R HA 0.201 4.542 4.340 0.003 0.000 0.277 87 R C -0.056 176.259 176.300 0.025 0.000 1.341 87 R CA -0.320 55.797 56.100 0.027 0.000 1.199 87 R CB -0.210 30.068 30.300 -0.037 0.000 1.156 87 R HN 0.661 nan 8.270 nan 0.000 0.558 88 N N 0.891 119.605 118.700 0.023 0.000 2.492 88 N HA 0.028 4.770 4.740 0.003 0.000 0.260 88 N C 1.270 176.798 175.510 0.030 0.000 1.215 88 N CA 1.069 54.136 53.050 0.027 0.000 0.923 88 N CB 1.448 39.953 38.487 0.030 0.000 1.092 88 N HN 0.781 nan 8.380 nan 0.000 0.448 89 G N 0.647 109.468 108.800 0.035 0.000 2.217 89 G HA2 -0.331 3.631 3.960 0.003 0.000 0.246 89 G HA3 -0.331 3.631 3.960 0.003 0.000 0.246 89 G C 1.021 175.943 174.900 0.037 0.000 0.990 89 G CA 0.681 45.809 45.100 0.046 0.000 0.627 89 G HN 0.588 nan 8.290 nan 0.000 0.522 90 T N 0.052 114.620 114.554 0.024 0.000 2.915 90 T HA 0.015 4.367 4.350 0.003 0.000 0.269 90 T C 1.934 176.642 174.700 0.013 0.000 1.071 90 T CA 2.040 64.151 62.100 0.019 0.000 1.132 90 T CB -0.282 68.594 68.868 0.014 0.000 0.878 90 T HN 0.352 nan 8.240 nan 0.000 0.479 91 D N 0.815 121.220 120.400 0.007 0.000 2.149 91 D HA 0.008 4.649 4.640 0.003 0.000 0.201 91 D C 2.251 178.552 176.300 0.001 0.000 0.972 91 D CA 0.861 54.858 54.000 -0.005 0.000 0.835 91 D CB -0.057 40.735 40.800 -0.013 0.000 0.966 91 D HN 0.438 nan 8.370 nan 0.000 0.476 92 K N 0.566 120.976 120.400 0.016 0.000 2.026 92 K HA -0.124 4.197 4.320 0.003 0.000 0.208 92 K C 1.586 178.205 176.600 0.030 0.000 1.048 92 K CA 1.022 57.324 56.287 0.026 0.000 0.929 92 K CB 0.026 32.551 32.500 0.042 0.000 0.713 92 K HN 0.055 nan 8.250 nan 0.000 0.439 93 D N 0.771 121.191 120.400 0.033 0.000 2.087 93 D HA -0.173 4.469 4.640 0.003 0.000 0.192 93 D C 1.882 178.191 176.300 0.014 0.000 0.993 93 D CA 1.571 55.589 54.000 0.029 0.000 0.828 93 D CB -0.378 40.442 40.800 0.034 0.000 0.968 93 D HN 0.192 nan 8.370 nan 0.000 0.448 94 A N 0.864 123.688 122.820 0.006 0.000 1.892 94 A HA -0.271 4.050 4.320 0.003 0.000 0.218 94 A C 2.145 179.752 177.584 0.038 0.000 1.188 94 A CA 2.145 54.182 52.037 0.001 0.000 0.631 94 A CB -0.755 18.235 19.000 -0.015 0.000 0.822 94 A HN 0.323 nan 8.150 nan 0.000 0.447 95 E N -0.424 119.790 120.200 0.024 0.000 2.077 95 E HA -0.123 4.228 4.350 0.003 0.000 0.193 95 E C 2.194 178.860 176.600 0.110 0.000 0.989 95 E CA 1.008 57.437 56.400 0.048 0.000 0.800 95 E CB -0.251 29.449 29.700 0.001 0.000 0.746 95 E HN 0.560 nan 8.360 nan 0.000 0.452 96 A N 1.050 123.909 122.820 0.067 0.000 1.858 96 A HA -0.165 4.157 4.320 0.003 0.000 0.216 96 A C 2.208 179.831 177.584 0.065 0.000 1.190 96 A CA 1.219 53.291 52.037 0.058 0.000 0.617 96 A CB -0.791 18.231 19.000 0.037 0.000 0.827 96 A HN 0.302 nan 8.150 nan 0.000 0.443 97 L N -2.031 119.218 121.223 0.043 0.000 2.079 97 L HA -0.191 4.151 4.340 0.003 0.000 0.210 97 L C 2.465 179.364 176.870 0.048 0.000 1.081 97 L CA 1.596 56.448 54.840 0.019 0.000 0.752 97 L CB -0.497 41.483 42.059 -0.132 0.000 0.896 97 L HN 0.527 nan 8.230 nan 0.000 0.433 98 F N 0.892 120.807 119.950 -0.059 0.000 2.102 98 F HA -0.234 4.294 4.527 0.003 0.000 0.298 98 F C 2.473 178.273 175.800 0.001 0.000 1.105 98 F CA 1.662 59.631 58.000 -0.052 0.000 1.239 98 F CB -0.074 38.886 39.000 -0.067 0.000 0.991 98 F HN -0.134 nan 8.300 nan 0.000 0.474 99 K N -0.512 119.962 120.400 0.124 0.000 2.057 99 K HA -0.176 4.146 4.320 0.003 0.000 0.207 99 K C 2.185 178.756 176.600 -0.049 0.000 1.049 99 K CA 1.547 57.856 56.287 0.037 0.000 0.931 99 K CB -0.719 31.829 32.500 0.080 0.000 0.714 99 K HN 0.338 nan 8.250 nan 0.000 0.440 100 C N 0.330 119.618 119.300 -0.019 0.000 2.455 100 C HA -0.093 4.369 4.460 0.003 0.000 0.281 100 C C 2.399 177.291 174.990 -0.164 0.000 1.237 100 C CA 0.520 59.486 59.018 -0.086 0.000 1.726 100 C CB -0.981 26.712 27.740 -0.079 0.000 2.068 100 C HN 0.348 nan 8.230 nan 0.000 0.466 101 F N 1.279 121.068 119.950 -0.269 0.000 2.250 101 F HA -0.110 4.419 4.527 0.003 0.000 0.301 101 F C 2.490 178.189 175.800 -0.169 0.000 1.077 101 F CA 1.710 59.569 58.000 -0.236 0.000 1.348 101 F CB -0.655 38.108 39.000 -0.394 0.000 1.040 101 F HN 0.162 nan 8.300 nan 0.000 0.509 102 R N 0.291 120.699 120.500 -0.154 0.000 2.066 102 R HA -0.096 4.246 4.340 0.003 0.000 0.232 102 R C 2.258 178.476 176.300 -0.138 0.000 1.131 102 R CA 1.892 57.860 56.100 -0.220 0.000 0.955 102 R CB -0.828 29.239 30.300 -0.388 0.000 0.851 102 R HN 0.039 nan 8.270 nan 0.000 0.432 103 S N 0.739 116.359 115.700 -0.133 0.000 2.370 103 S HA -0.117 4.355 4.470 0.003 0.000 0.226 103 S C 1.769 176.285 174.600 -0.139 0.000 1.033 103 S CA 1.538 59.670 58.200 -0.114 0.000 1.011 103 S CB -0.345 62.791 63.200 -0.107 0.000 0.852 103 S HN 0.310 nan 8.310 nan 0.000 0.457 104 L N 0.320 121.418 121.223 -0.207 0.000 2.265 104 L HA -0.033 4.309 4.340 0.003 0.000 0.215 104 L C 1.837 178.546 176.870 -0.269 0.000 1.117 104 L CA 0.935 55.601 54.840 -0.291 0.000 0.782 104 L CB -0.682 41.045 42.059 -0.554 0.000 0.914 104 L HN 0.600 nan 8.230 nan 0.000 0.441 105 G N -1.510 107.173 108.800 -0.195 0.000 2.143 105 G HA2 -0.229 3.733 3.960 0.003 0.000 0.175 105 G HA3 -0.229 3.733 3.960 0.003 0.000 0.175 105 G C -0.006 174.778 174.900 -0.193 0.000 1.004 105 G CA -0.687 44.305 45.100 -0.179 0.000 0.671 105 G HN 0.077 nan 8.290 nan 0.000 0.512 106 F N 1.555 121.424 119.950 -0.135 0.000 2.382 106 F HA 0.441 4.970 4.527 0.003 0.000 0.331 106 F C 0.605 176.343 175.800 -0.103 0.000 1.121 106 F CA -0.408 57.533 58.000 -0.098 0.000 1.183 106 F CB 0.825 39.769 39.000 -0.093 0.000 1.207 106 F HN -0.045 nan 8.300 nan 0.000 0.555 107 D N 2.449 122.951 120.400 0.171 0.000 2.456 107 D HA 0.162 4.803 4.640 0.003 0.000 0.219 107 D C -0.467 175.867 176.300 0.056 0.000 1.126 107 D CA 0.069 54.117 54.000 0.080 0.000 0.890 107 D CB 1.371 42.230 40.800 0.097 0.000 1.025 107 D HN 0.214 nan 8.370 nan 0.000 0.511 108 V N 3.078 122.964 119.914 -0.048 0.000 2.567 108 V HA 0.513 4.635 4.120 0.003 0.000 0.289 108 V C -0.454 175.678 176.094 0.063 0.000 1.049 108 V CA -0.332 61.916 62.300 -0.087 0.000 0.969 108 V CB 1.162 32.800 31.823 -0.307 0.000 0.995 108 V HN 0.330 nan 8.190 nan 0.000 0.471 109 I N 6.163 126.732 120.570 -0.003 0.000 2.512 109 I HA 0.393 4.565 4.170 0.003 0.000 0.287 109 I C -0.785 175.109 176.117 -0.372 0.000 1.069 109 I CA -0.800 60.408 61.300 -0.153 0.000 1.056 109 I CB 2.207 40.057 38.000 -0.251 0.000 1.229 109 I HN 0.352 nan 8.210 nan 0.000 0.429 110 V N 6.593 126.312 119.914 -0.325 0.000 2.383 110 V HA 0.294 4.416 4.120 0.003 0.000 0.275 110 V C -0.895 174.957 176.094 -0.404 0.000 1.036 110 V CA -0.483 61.647 62.300 -0.283 0.000 0.889 110 V CB 0.622 32.357 31.823 -0.147 0.000 0.985 110 V HN 0.392 nan 8.190 nan 0.000 0.459 111 Y N 3.537 123.840 120.300 0.005 0.000 2.331 111 Y HA 0.444 4.995 4.550 0.003 0.000 0.338 111 Y C 0.738 176.629 175.900 -0.015 0.000 0.976 111 Y CA -0.766 57.334 58.100 0.001 0.000 1.137 111 Y CB 0.906 39.378 38.460 0.020 0.000 1.172 111 Y HN 0.561 nan 8.280 nan 0.000 0.478 112 N N 2.608 121.365 118.700 0.096 0.000 2.495 112 N HA 0.057 4.799 4.740 0.003 0.000 0.280 112 N C -0.525 174.987 175.510 0.003 0.000 1.168 112 N CA -0.378 52.687 53.050 0.025 0.000 0.978 112 N CB 0.712 39.190 38.487 -0.016 0.000 1.191 112 N HN 0.684 nan 8.380 nan 0.000 0.497 113 D N 0.159 120.523 120.400 -0.060 0.000 2.764 113 D HA -0.170 4.472 4.640 0.003 0.000 0.223 113 D C 0.112 176.361 176.300 -0.085 0.000 1.207 113 D CA 0.657 54.578 54.000 -0.132 0.000 0.614 113 D CB -1.471 39.239 40.800 -0.149 0.000 1.007 113 D HN 0.367 nan 8.370 nan 0.000 0.407 114 C N 0.449 119.731 119.300 -0.030 0.000 2.758 114 C HA 0.351 4.812 4.460 0.003 0.000 0.371 114 C C 1.505 176.490 174.990 -0.008 0.000 1.342 114 C CA -0.413 58.602 59.018 -0.005 0.000 2.257 114 C CB 0.701 28.454 27.740 0.021 0.000 2.621 114 C HN 0.558 nan 8.230 nan 0.000 0.730 115 S N -0.325 115.379 115.700 0.007 0.000 2.664 115 S HA 0.323 4.795 4.470 0.003 0.000 0.304 115 S C 0.594 175.216 174.600 0.036 0.000 1.099 115 S CA -0.751 57.465 58.200 0.026 0.000 1.003 115 S CB 0.616 63.826 63.200 0.016 0.000 1.092 115 S HN 0.790 nan 8.310 nan 0.000 0.525 116 C N 0.896 120.224 119.300 0.048 0.000 2.391 116 C HA -0.103 4.359 4.460 0.003 0.000 0.276 116 C C 3.096 178.104 174.990 0.030 0.000 1.217 116 C CA 1.397 60.440 59.018 0.041 0.000 1.766 116 C CB -2.091 25.665 27.740 0.027 0.000 2.046 116 C HN 0.994 nan 8.230 nan 0.000 0.475 117 A N 0.581 123.412 122.820 0.018 0.000 1.898 117 A HA -0.167 4.155 4.320 0.003 0.000 0.216 117 A C 2.087 179.668 177.584 -0.004 0.000 1.181 117 A CA 2.145 54.187 52.037 0.009 0.000 0.620 117 A CB -0.505 18.497 19.000 0.003 0.000 0.819 117 A HN 0.509 nan 8.150 nan 0.000 0.442 118 K N 0.094 120.488 120.400 -0.010 0.000 2.032 118 K HA -0.087 4.234 4.320 0.003 0.000 0.209 118 K C 1.929 178.501 176.600 -0.046 0.000 1.048 118 K CA 2.145 58.410 56.287 -0.037 0.000 0.927 118 K CB -0.520 31.960 32.500 -0.032 0.000 0.712 118 K HN 0.510 nan 8.250 nan 0.000 0.441 119 M N 0.178 119.776 119.600 -0.003 0.000 2.065 119 M HA -0.196 4.286 4.480 0.003 0.000 0.259 119 M C 2.203 178.534 176.300 0.050 0.000 1.069 119 M CA 1.628 56.946 55.300 0.030 0.000 1.110 119 M CB -0.432 32.211 32.600 0.072 0.000 1.328 119 M HN 0.143 nan 8.290 nan 0.000 0.405 120 Q N 0.197 120.032 119.800 0.058 0.000 2.170 120 Q HA -0.205 4.137 4.340 0.003 0.000 0.203 120 Q C 1.525 177.506 176.000 -0.032 0.000 0.976 120 Q CA 1.728 57.584 55.803 0.089 0.000 0.858 120 Q CB -0.559 28.239 28.738 0.101 0.000 0.907 120 Q HN 0.554 nan 8.270 nan 0.000 0.433 121 D N -0.184 120.183 120.400 -0.054 0.000 2.103 121 D HA -0.126 4.516 4.640 0.003 0.000 0.199 121 D C 1.790 178.015 176.300 -0.124 0.000 0.978 121 D CA 0.375 54.314 54.000 -0.102 0.000 0.829 121 D CB 0.013 40.766 40.800 -0.079 0.000 0.981 121 D HN 0.018 nan 8.370 nan 0.000 0.464 122 L N 0.164 121.316 121.223 -0.117 0.000 2.021 122 L HA -0.150 4.192 4.340 0.003 0.000 0.215 122 L C 2.297 179.164 176.870 -0.005 0.000 1.074 122 L CA 1.462 56.217 54.840 -0.141 0.000 0.760 122 L CB -0.966 40.957 42.059 -0.226 0.000 0.889 122 L HN 0.220 nan 8.230 nan 0.000 0.433 123 L N -1.207 120.045 121.223 0.050 0.000 2.131 123 L HA -0.148 4.193 4.340 0.003 0.000 0.206 123 L C 2.491 179.216 176.870 -0.242 0.000 1.087 123 L CA 1.202 56.150 54.840 0.179 0.000 0.767 123 L CB -0.512 41.826 42.059 0.464 0.000 0.917 123 L HN 0.204 nan 8.230 nan 0.000 0.441 124 K N -0.297 119.761 120.400 -0.571 0.000 2.026 124 K HA -0.184 4.138 4.320 0.003 0.000 0.208 124 K C 2.145 178.522 176.600 -0.372 0.000 1.048 124 K CA 1.149 56.979 56.287 -0.762 0.000 0.929 124 K CB 0.148 32.286 32.500 -0.603 0.000 0.713 124 K HN 0.014 nan 8.250 nan 0.000 0.439 125 K N 0.490 120.757 120.400 -0.222 0.000 2.002 125 K HA -0.093 4.229 4.320 0.003 0.000 0.209 125 K C 2.209 178.761 176.600 -0.081 0.000 1.048 125 K CA 1.424 57.636 56.287 -0.125 0.000 0.930 125 K CB -0.638 31.815 32.500 -0.080 0.000 0.714 125 K HN 0.269 nan 8.250 nan 0.000 0.438 126 A N 1.828 124.640 122.820 -0.013 0.000 1.917 126 A HA -0.213 4.108 4.320 0.003 0.000 0.219 126 A C 2.347 179.971 177.584 0.068 0.000 1.182 126 A CA 2.720 54.826 52.037 0.116 0.000 0.633 126 A CB -0.814 18.369 19.000 0.305 0.000 0.819 126 A HN 0.479 nan 8.150 nan 0.000 0.448 127 S N -0.268 115.261 115.700 -0.286 0.000 2.447 127 S HA -0.140 4.332 4.470 0.003 0.000 0.233 127 S C 1.388 175.885 174.600 -0.172 0.000 1.006 127 S CA 1.401 59.276 58.200 -0.541 0.000 0.957 127 S CB -0.404 62.108 63.200 -1.148 0.000 0.773 127 S HN 0.685 nan 8.310 nan 0.000 0.507 128 E N 1.008 121.126 120.200 -0.135 0.000 2.478 128 E HA 0.113 4.465 4.350 0.003 0.000 0.194 128 E C 0.544 177.099 176.600 -0.076 0.000 1.045 128 E CA 0.042 56.388 56.400 -0.090 0.000 0.868 128 E CB 0.157 29.798 29.700 -0.098 0.000 0.885 128 E HN 0.725 nan 8.360 nan 0.000 0.505 129 E N 1.174 121.308 120.200 -0.110 0.000 2.421 129 E HA 0.021 4.373 4.350 0.003 0.000 0.253 129 E C -0.331 176.087 176.600 -0.303 0.000 1.277 129 E CA -0.125 56.138 56.400 -0.228 0.000 0.968 129 E CB 0.379 29.879 29.700 -0.334 0.000 1.040 129 E HN -0.107 nan 8.360 nan 0.000 0.512 130 D N 0.077 120.310 120.400 -0.278 0.000 2.428 130 D HA 0.051 4.693 4.640 0.003 0.000 0.221 130 D C -0.166 176.004 176.300 -0.215 0.000 1.123 130 D CA -0.143 53.756 54.000 -0.169 0.000 0.869 130 D CB 0.206 40.964 40.800 -0.071 0.000 1.032 130 D HN 0.355 nan 8.370 nan 0.000 0.506 131 H N 2.665 121.742 119.070 0.011 0.000 2.538 131 H HA 0.068 4.626 4.556 0.003 0.000 0.286 131 H C 1.127 176.439 175.328 -0.026 0.000 1.035 131 H CA 0.168 56.218 56.048 0.003 0.000 1.169 131 H CB 0.247 30.009 29.762 -0.000 0.000 1.417 131 H HN 0.389 nan 8.280 nan 0.000 0.567 132 T N 0.949 115.552 114.554 0.082 0.000 2.759 132 T HA -0.130 4.222 4.350 0.003 0.000 0.269 132 T C 1.607 176.388 174.700 0.134 0.000 1.042 132 T CA 1.120 63.274 62.100 0.089 0.000 1.140 132 T CB 0.027 68.947 68.868 0.086 0.000 0.864 132 T HN 0.315 nan 8.240 nan 0.000 0.455 133 N N 1.027 119.803 118.700 0.128 0.000 2.313 133 N HA 0.397 5.139 4.740 0.003 0.000 0.207 133 N C -0.414 175.206 175.510 0.183 0.000 1.141 133 N CA -0.124 53.051 53.050 0.210 0.000 0.830 133 N CB 0.268 38.840 38.487 0.142 0.000 1.008 133 N HN 0.390 nan 8.380 nan 0.000 0.481 134 A N -0.821 121.985 122.820 -0.022 0.000 2.365 134 A HA 0.775 5.097 4.320 0.003 0.000 0.318 134 A C 0.904 178.120 177.584 -0.615 0.000 1.091 134 A CA -0.460 51.507 52.037 -0.118 0.000 0.763 134 A CB 1.225 20.261 19.000 0.060 0.000 1.248 134 A HN 0.112 nan 8.150 nan 0.000 0.442 135 A N 0.564 123.119 122.820 -0.441 0.000 1.929 135 A HA 0.295 4.617 4.320 0.003 0.000 0.216 135 A C 1.245 178.641 177.584 -0.313 0.000 1.176 135 A CA 1.819 53.553 52.037 -0.504 0.000 0.628 135 A CB -1.021 17.998 19.000 0.031 0.000 0.816 135 A HN 2.103 nan 8.150 nan 0.000 0.444 136 C N -5.531 113.687 119.300 -0.135 0.000 3.258 136 C HA 0.843 5.305 4.460 0.003 0.000 0.376 136 C C -1.083 173.986 174.990 0.133 0.000 1.869 136 C CA -1.228 57.762 59.018 -0.046 0.000 1.189 136 C CB 0.726 28.467 27.740 0.002 0.000 2.230 136 C HN 0.703 nan 8.230 nan 0.000 0.432 137 F N 0.973 120.887 119.950 -0.060 0.000 2.581 137 F HA 0.772 5.301 4.527 0.003 0.000 0.311 137 F C -0.467 175.197 175.800 -0.227 0.000 1.113 137 F CA 0.025 57.950 58.000 -0.125 0.000 0.935 137 F CB 1.582 40.355 39.000 -0.380 0.000 1.232 137 F HN 1.264 nan 8.300 nan 0.000 0.445 138 A N 3.954 126.013 122.820 -1.268 0.000 2.414 138 A HA 0.777 5.099 4.320 0.003 0.000 0.306 138 A C -1.672 175.044 177.584 -1.446 0.000 1.054 138 A CA -0.605 50.724 52.037 -1.178 0.000 0.724 138 A CB 1.286 19.634 19.000 -1.087 0.000 1.267 138 A HN 1.210 nan 8.150 nan 0.000 0.418 139 C N 3.218 121.925 119.300 -0.990 0.000 2.551 139 C HA 0.783 5.245 4.460 0.003 0.000 0.332 139 C C -1.245 173.624 174.990 -0.202 0.000 1.139 139 C CA -0.550 58.127 59.018 -0.568 0.000 1.328 139 C CB -0.616 26.924 27.740 -0.334 0.000 1.903 139 C HN 0.713 nan 8.230 nan 0.000 0.459 140 I N 6.137 126.593 120.570 -0.192 0.000 2.406 140 I HA 0.446 4.618 4.170 0.003 0.000 0.290 140 I C -0.593 175.533 176.117 0.014 0.000 0.999 140 I CA -0.378 60.871 61.300 -0.085 0.000 1.124 140 I CB 1.584 39.375 38.000 -0.347 0.000 1.289 140 I HN 0.484 nan 8.210 nan 0.000 0.441 141 L N 7.403 128.684 121.223 0.097 0.000 2.294 141 L HA 0.509 4.851 4.340 0.003 0.000 0.283 141 L C -0.762 176.171 176.870 0.107 0.000 1.015 141 L CA -0.395 54.511 54.840 0.109 0.000 0.831 141 L CB 0.900 43.034 42.059 0.126 0.000 1.217 141 L HN 0.402 nan 8.230 nan 0.000 0.420 142 L N 3.266 124.543 121.223 0.091 0.000 2.280 142 L HA 0.708 5.050 4.340 0.003 0.000 0.287 142 L C 0.091 177.024 176.870 0.105 0.000 1.023 142 L CA -0.003 54.888 54.840 0.084 0.000 0.819 142 L CB 1.497 43.589 42.059 0.054 0.000 1.212 142 L HN 0.685 nan 8.230 nan 0.000 0.420 143 S N 0.649 116.409 115.700 0.099 0.000 2.655 143 S HA 0.378 4.850 4.470 0.003 0.000 0.273 143 S C -1.288 173.320 174.600 0.012 0.000 1.177 143 S CA -0.711 57.589 58.200 0.167 0.000 0.918 143 S CB 1.026 64.410 63.200 0.307 0.000 1.217 143 S HN 0.610 nan 8.310 nan 0.000 0.492 144 H N -0.113 119.000 119.070 0.071 0.000 2.509 144 H HA 0.685 5.243 4.556 0.003 0.000 0.359 144 H C 0.519 175.934 175.328 0.145 0.000 1.253 144 H CA 0.654 56.615 56.048 -0.146 0.000 1.373 144 H CB 1.172 30.485 29.762 -0.749 0.000 1.555 144 H HN 0.935 nan 8.280 nan 0.000 0.586 145 G N 0.167 109.157 108.800 0.316 0.000 2.523 145 G HA2 0.397 4.358 3.960 0.003 0.000 0.291 145 G HA3 0.397 4.358 3.960 0.003 0.000 0.291 145 G C -1.327 173.721 174.900 0.246 0.000 1.450 145 G CA -0.635 44.666 45.100 0.335 0.000 0.790 145 G HN 0.510 nan 8.290 nan 0.000 0.496 146 E N -0.826 119.469 120.200 0.159 0.000 2.431 146 E HA 0.422 4.774 4.350 0.003 0.000 0.268 146 E C -1.015 175.594 176.600 0.015 0.000 0.953 146 E CA -0.999 55.446 56.400 0.076 0.000 0.810 146 E CB 2.135 31.870 29.700 0.057 0.000 1.369 146 E HN 0.439 nan 8.360 nan 0.000 0.440 147 E N 0.878 121.063 120.200 -0.025 0.000 2.498 147 E HA -0.071 4.280 4.350 0.003 0.000 0.252 147 E C -0.803 175.765 176.600 -0.055 0.000 1.025 147 E CA 0.972 57.341 56.400 -0.051 0.000 0.938 147 E CB -0.620 29.039 29.700 -0.068 0.000 0.947 147 E HN 0.645 nan 8.360 nan 0.000 0.478 148 N N 0.709 119.373 118.700 -0.060 0.000 2.909 148 N HA -0.214 4.528 4.740 0.003 0.000 0.242 148 N C -1.006 174.475 175.510 -0.048 0.000 0.975 148 N CA 0.586 53.598 53.050 -0.064 0.000 0.921 148 N CB -0.866 37.574 38.487 -0.079 0.000 1.112 148 N HN 0.258 nan 8.380 nan 0.000 0.581 149 V N 0.788 120.686 119.914 -0.027 0.000 2.971 149 V HA 0.681 4.803 4.120 0.003 0.000 0.309 149 V C -0.919 175.180 176.094 0.008 0.000 1.130 149 V CA -0.891 61.385 62.300 -0.040 0.000 0.964 149 V CB 1.901 33.666 31.823 -0.096 0.000 1.029 149 V HN 0.218 nan 8.190 nan 0.000 0.427 150 I N 2.390 122.970 120.570 0.016 0.000 2.750 150 I HA 0.577 4.748 4.170 0.003 0.000 0.308 150 I C -1.315 174.853 176.117 0.084 0.000 1.016 150 I CA -0.985 60.381 61.300 0.111 0.000 1.098 150 I CB 1.584 39.664 38.000 0.133 0.000 1.279 150 I HN 0.450 nan 8.210 nan 0.000 0.454 151 Y N 1.703 122.094 120.300 0.152 0.000 2.326 151 Y HA 0.564 5.115 4.550 0.003 0.000 0.337 151 Y C 0.955 177.057 175.900 0.337 0.000 1.023 151 Y CA 0.036 58.268 58.100 0.220 0.000 1.143 151 Y CB 1.727 40.295 38.460 0.180 0.000 1.183 151 Y HN 0.756 nan 8.280 nan 0.000 0.485 152 G N 2.425 111.432 108.800 0.345 0.000 2.543 152 G HA2 0.163 4.125 3.960 0.003 0.000 0.290 152 G HA3 0.163 4.125 3.960 0.003 0.000 0.290 152 G C 0.547 175.648 174.900 0.335 0.000 1.310 152 G CA -0.653 44.596 45.100 0.248 0.000 1.025 152 G HN 0.790 nan 8.290 nan 0.000 0.502 153 K N -1.315 119.144 120.400 0.097 0.000 2.288 153 K HA -0.044 4.278 4.320 0.003 0.000 0.201 153 K C 1.022 177.739 176.600 0.194 0.000 1.048 153 K CA 1.779 58.070 56.287 0.007 0.000 0.956 153 K CB 0.083 32.496 32.500 -0.145 0.000 0.746 153 K HN 0.428 nan 8.250 nan 0.000 0.461 154 D N -0.111 120.386 120.400 0.162 0.000 2.367 154 D HA 0.148 4.790 4.640 0.003 0.000 0.207 154 D C 0.904 177.291 176.300 0.146 0.000 1.034 154 D CA 0.491 54.572 54.000 0.135 0.000 0.861 154 D CB 0.720 41.563 40.800 0.071 0.000 0.943 154 D HN 0.349 nan 8.370 nan 0.000 0.515 155 G N -0.382 108.523 108.800 0.176 0.000 2.441 155 G HA2 0.416 4.378 3.960 0.003 0.000 0.225 155 G HA3 0.416 4.378 3.960 0.003 0.000 0.225 155 G C -1.648 173.178 174.900 -0.124 0.000 1.200 155 G CA -0.179 44.956 45.100 0.058 0.000 0.947 155 G HN 0.553 nan 8.290 nan 0.000 0.484 156 V N -2.165 117.574 119.914 -0.292 0.000 2.680 156 V HA 0.910 5.032 4.120 0.003 0.000 0.309 156 V C -0.433 175.556 176.094 -0.175 0.000 1.052 156 V CA 0.097 62.159 62.300 -0.396 0.000 0.908 156 V CB 1.429 32.855 31.823 -0.662 0.000 1.001 156 V HN 1.330 nan 8.190 nan 0.000 0.431 157 T N 4.469 118.959 114.554 -0.107 0.000 2.876 157 T HA 0.679 5.030 4.350 0.003 0.000 0.289 157 T C -3.051 171.617 174.700 -0.054 0.000 1.014 157 T CA -1.905 60.162 62.100 -0.056 0.000 0.986 157 T CB 2.146 71.011 68.868 -0.006 0.000 1.021 157 T HN 0.739 nan 8.240 nan 0.000 0.458 158 P HA 0.270 nan 4.420 nan 0.000 0.271 158 P C 0.890 178.146 177.300 -0.074 0.000 1.233 158 P CA -0.070 62.987 63.100 -0.071 0.000 0.764 158 P CB 0.233 31.887 31.700 -0.078 0.000 0.825 159 I N 2.228 122.747 120.570 -0.085 0.000 2.335 159 I HA -0.270 3.902 4.170 0.003 0.000 0.251 159 I C 2.248 178.242 176.117 -0.206 0.000 1.129 159 I CA 1.331 62.556 61.300 -0.126 0.000 1.402 159 I CB -0.363 37.555 38.000 -0.136 0.000 1.069 159 I HN 0.406 nan 8.210 nan 0.000 0.424 160 K N 0.848 121.128 120.400 -0.199 0.000 2.152 160 K HA -0.198 4.124 4.320 0.003 0.000 0.206 160 K C 1.506 177.987 176.600 -0.198 0.000 1.048 160 K CA 1.590 57.744 56.287 -0.223 0.000 0.933 160 K CB -0.316 32.079 32.500 -0.174 0.000 0.721 160 K HN 0.309 nan 8.250 nan 0.000 0.447 161 D N 0.279 120.587 120.400 -0.154 0.000 2.123 161 D HA -0.090 4.552 4.640 0.003 0.000 0.200 161 D C 1.970 178.156 176.300 -0.189 0.000 0.976 161 D CA 0.668 54.565 54.000 -0.172 0.000 0.831 161 D CB -0.081 40.666 40.800 -0.088 0.000 0.974 161 D HN 0.056 nan 8.370 nan 0.000 0.469 162 L N 0.579 121.782 121.223 -0.034 0.000 2.093 162 L HA -0.104 4.238 4.340 0.003 0.000 0.208 162 L C 2.524 179.537 176.870 0.239 0.000 1.085 162 L CA 1.560 56.500 54.840 0.167 0.000 0.755 162 L CB -0.885 41.268 42.059 0.156 0.000 0.904 162 L HN 0.145 nan 8.230 nan 0.000 0.435 163 T N -3.955 110.568 114.554 -0.052 0.000 3.009 163 T HA 0.076 4.428 4.350 0.003 0.000 0.258 163 T C 1.977 176.822 174.700 0.243 0.000 1.063 163 T CA 0.528 62.600 62.100 -0.047 0.000 1.139 163 T CB -0.351 68.164 68.868 -0.589 0.000 0.890 163 T HN 0.184 nan 8.240 nan 0.000 0.471 164 A N 1.886 124.676 122.820 -0.051 0.000 2.032 164 A HA -0.201 4.121 4.320 0.003 0.000 0.221 164 A C 2.188 179.785 177.584 0.020 0.000 1.165 164 A CA 1.590 53.591 52.037 -0.060 0.000 0.645 164 A CB -1.138 17.748 19.000 -0.190 0.000 0.807 164 A HN 0.707 nan 8.150 nan 0.000 0.453 165 H N -1.475 117.653 119.070 0.098 0.000 2.457 165 H HA -0.137 4.421 4.556 0.003 0.000 0.297 165 H C 1.067 176.239 175.328 -0.259 0.000 1.092 165 H CA 1.487 57.443 56.048 -0.154 0.000 1.309 165 H CB -0.348 29.184 29.762 -0.383 0.000 1.382 165 H HN 0.663 nan 8.280 nan 0.000 0.535 166 F N 0.587 120.723 119.950 0.310 0.000 2.732 166 F HA 0.168 4.696 4.527 0.003 0.000 0.303 166 F C 1.326 177.308 175.800 0.305 0.000 1.110 166 F CA -0.275 57.860 58.000 0.226 0.000 1.355 166 F CB -0.001 39.116 39.000 0.195 0.000 1.081 166 F HN -0.207 nan 8.300 nan 0.000 0.565 167 R N 0.150 120.951 120.500 0.502 0.000 2.758 167 R HA 0.045 4.387 4.340 0.003 0.000 0.263 167 R C 1.830 178.283 176.300 0.255 0.000 1.010 167 R CA 0.478 56.840 56.100 0.437 0.000 1.114 167 R CB 0.068 30.506 30.300 0.231 0.000 0.985 167 R HN 0.341 nan 8.270 nan 0.000 0.439 168 G N 1.569 110.509 108.800 0.234 0.000 2.469 168 G HA2 -0.319 3.642 3.960 0.003 0.000 0.220 168 G HA3 -0.319 3.642 3.960 0.003 0.000 0.220 168 G C 0.858 175.816 174.900 0.098 0.000 1.136 168 G CA 1.198 46.382 45.100 0.141 0.000 0.759 168 G HN 0.829 nan 8.290 nan 0.000 0.562 169 D N 0.002 120.458 120.400 0.093 0.000 2.347 169 D HA -0.016 4.626 4.640 0.003 0.000 0.215 169 D C 2.165 178.496 176.300 0.051 0.000 0.976 169 D CA 0.386 54.424 54.000 0.063 0.000 0.884 169 D CB -0.306 40.525 40.800 0.052 0.000 0.915 169 D HN 0.375 nan 8.370 nan 0.000 0.526 170 R N -0.729 119.807 120.500 0.060 0.000 2.335 170 R HA 0.227 4.568 4.340 0.003 0.000 0.210 170 R C 0.385 176.687 176.300 0.003 0.000 0.892 170 R CA 0.135 56.254 56.100 0.031 0.000 1.048 170 R CB 0.660 30.980 30.300 0.034 0.000 1.067 170 R HN -0.033 nan 8.270 nan 0.000 0.524 171 S N 0.921 116.636 115.700 0.025 0.000 2.359 171 S HA 0.194 4.665 4.470 0.003 0.000 0.148 171 S C 0.588 175.211 174.600 0.039 0.000 1.610 171 S CA -0.484 57.723 58.200 0.011 0.000 1.274 171 S CB 0.166 63.357 63.200 -0.015 0.000 1.380 171 S HN -0.001 nan 8.310 nan 0.000 0.380 172 K N 0.914 121.339 120.400 0.040 0.000 2.173 172 K HA -0.114 4.208 4.320 0.003 0.000 0.207 172 K C 2.024 178.653 176.600 0.048 0.000 1.046 172 K CA 2.084 58.398 56.287 0.045 0.000 0.929 172 K CB -0.904 31.620 32.500 0.040 0.000 0.720 172 K HN 0.800 nan 8.250 nan 0.000 0.453 173 T N -1.537 113.055 114.554 0.063 0.000 3.085 173 T HA 0.048 4.400 4.350 0.003 0.000 0.263 173 T C 1.725 176.453 174.700 0.047 0.000 1.127 173 T CA 0.383 62.527 62.100 0.075 0.000 1.103 173 T CB -0.001 68.933 68.868 0.110 0.000 0.921 173 T HN 0.080 nan 8.240 nan 0.000 0.510 174 L N 0.270 121.500 121.223 0.012 0.000 2.693 174 L HA 0.453 4.795 4.340 0.003 0.000 0.235 174 L C 0.398 177.235 176.870 -0.054 0.000 1.127 174 L CA -0.517 54.280 54.840 -0.071 0.000 0.914 174 L CB 0.330 42.307 42.059 -0.138 0.000 1.193 174 L HN 0.273 nan 8.230 nan 0.000 0.502 175 L N 0.879 122.102 121.223 -0.001 0.000 2.456 175 L HA 0.017 4.359 4.340 0.003 0.000 0.272 175 L C 0.990 177.877 176.870 0.028 0.000 1.189 175 L CA 0.748 55.603 54.840 0.024 0.000 0.846 175 L CB -0.022 42.066 42.059 0.048 0.000 1.111 175 L HN 0.277 nan 8.230 nan 0.000 0.475 176 E N 0.718 120.949 120.200 0.053 0.000 3.370 176 E HA -0.268 4.084 4.350 0.003 0.000 0.291 176 E C -0.510 176.141 176.600 0.085 0.000 0.916 176 E CA 0.975 57.438 56.400 0.104 0.000 0.981 176 E CB -0.938 28.832 29.700 0.116 0.000 1.498 176 E HN 0.665 nan 8.360 nan 0.000 0.452 177 K N 0.601 120.964 120.400 -0.062 0.000 2.259 177 K HA 0.408 4.729 4.320 0.003 0.000 0.249 177 K C -2.604 173.776 176.600 -0.367 0.000 0.942 177 K CA -2.067 54.079 56.287 -0.235 0.000 0.816 177 K CB 1.991 34.356 32.500 -0.226 0.000 1.155 177 K HN -0.171 nan 8.250 nan 0.000 0.428 178 P HA 0.134 nan 4.420 nan 0.000 0.276 178 P C -1.394 175.722 177.300 -0.306 0.000 1.230 178 P CA -0.384 62.411 63.100 -0.508 0.000 0.776 178 P CB 0.675 31.975 31.700 -0.667 0.000 0.888 179 K N 3.288 123.496 120.400 -0.321 0.000 2.425 179 K HA 0.476 4.797 4.320 0.003 0.000 0.259 179 K C -0.463 175.973 176.600 -0.272 0.000 0.978 179 K CA -0.374 55.717 56.287 -0.327 0.000 0.883 179 K CB 1.092 33.276 32.500 -0.527 0.000 1.110 179 K HN 0.384 nan 8.250 nan 0.000 0.436 180 L N 3.744 124.738 121.223 -0.382 0.000 2.296 180 L HA 0.577 4.918 4.340 0.003 0.000 0.286 180 L C -0.822 175.698 176.870 -0.583 0.000 1.023 180 L CA -0.810 53.827 54.840 -0.339 0.000 0.812 180 L CB 0.434 42.430 42.059 -0.104 0.000 1.223 180 L HN 0.394 nan 8.230 nan 0.000 0.421 181 F N 2.538 122.392 119.950 -0.161 0.000 2.493 181 F HA 0.537 5.066 4.527 0.003 0.000 0.329 181 F C -0.450 175.214 175.800 -0.226 0.000 1.126 181 F CA -0.459 57.517 58.000 -0.039 0.000 0.937 181 F CB 1.569 40.676 39.000 0.179 0.000 1.146 181 F HN 0.152 nan 8.300 nan 0.000 0.442 182 F N 4.321 124.334 119.950 0.105 0.000 2.402 182 F HA 0.590 5.118 4.527 0.003 0.000 0.355 182 F C -0.486 175.368 175.800 0.091 0.000 1.123 182 F CA -0.906 57.182 58.000 0.146 0.000 1.021 182 F CB 1.143 40.238 39.000 0.158 0.000 1.160 182 F HN 0.142 nan 8.300 nan 0.000 0.451 183 I N 3.019 123.654 120.570 0.107 0.000 2.382 183 I HA 0.283 4.454 4.170 0.003 0.000 0.285 183 I C -0.485 175.676 176.117 0.072 0.000 1.007 183 I CA -0.664 60.655 61.300 0.031 0.000 1.142 183 I CB 1.548 39.435 38.000 -0.189 0.000 1.289 183 I HN 0.405 nan 8.210 nan 0.000 0.453 184 Q N 6.206 126.099 119.800 0.155 0.000 2.430 184 Q HA 0.844 5.186 4.340 0.003 0.000 0.245 184 Q C -1.126 174.927 176.000 0.087 0.000 1.021 184 Q CA -0.282 55.608 55.803 0.146 0.000 0.867 184 Q CB 1.146 30.022 28.738 0.229 0.000 1.210 184 Q HN 0.795 nan 8.270 nan 0.000 0.487 185 A N 2.324 125.184 122.820 0.067 0.000 2.583 185 A HA 0.513 4.835 4.320 0.003 0.000 0.292 185 A C -0.861 176.764 177.584 0.069 0.000 1.045 185 A CA -0.778 51.298 52.037 0.065 0.000 0.672 185 A CB 0.424 19.492 19.000 0.115 0.000 1.283 185 A HN 0.688 nan 8.150 nan 0.000 0.419 186 C N 0.143 119.488 119.300 0.075 0.000 2.700 186 C HA 0.472 4.934 4.460 0.003 0.000 0.397 186 C C 1.613 176.656 174.990 0.088 0.000 1.301 186 C CA 0.039 59.115 59.018 0.097 0.000 2.219 186 C CB -0.064 27.770 27.740 0.156 0.000 2.699 186 C HN 0.831 nan 8.230 nan 0.000 0.669 187 R N 0.705 121.236 120.500 0.051 0.000 2.566 187 R HA 0.406 4.748 4.340 0.003 0.000 0.388 187 R C 0.413 176.686 176.300 -0.046 0.000 0.989 187 R CA 0.354 56.458 56.100 0.006 0.000 1.164 187 R CB 0.662 30.951 30.300 -0.019 0.000 1.459 187 R HN 0.991 nan 8.270 nan 0.000 0.553 188 G N 0.006 108.756 108.800 -0.083 0.000 2.345 188 G HA2 -0.077 3.884 3.960 0.003 0.000 0.285 188 G HA3 -0.077 3.884 3.960 0.003 0.000 0.285 188 G C -0.204 174.432 174.900 -0.440 0.000 1.297 188 G CA -0.134 44.847 45.100 -0.199 0.000 0.875 188 G HN -0.039 nan 8.290 nan 0.000 0.506 189 T N -1.736 112.442 114.554 -0.626 0.000 3.228 189 T HA 0.471 4.823 4.350 0.003 0.000 0.278 189 T C 0.138 174.161 174.700 -1.128 0.000 1.014 189 T CA 0.106 61.456 62.100 -1.250 0.000 0.904 189 T CB 0.243 68.787 68.868 -0.540 0.000 1.110 189 T HN 0.439 nan 8.240 nan 0.000 0.541 190 E N 1.298 120.974 120.200 -0.873 0.000 2.301 190 E HA 0.482 4.833 4.350 0.003 0.000 0.275 190 E C -0.702 175.621 176.600 -0.462 0.000 1.030 190 E CA -0.508 55.431 56.400 -0.768 0.000 0.852 190 E CB 1.463 30.417 29.700 -1.243 0.000 1.060 190 E HN 0.411 nan 8.360 nan 0.000 0.401 191 L N 2.237 123.369 121.223 -0.152 0.000 2.317 191 L HA 0.276 4.617 4.340 0.003 0.000 0.281 191 L C -0.064 176.985 176.870 0.298 0.000 1.024 191 L CA -0.750 54.210 54.840 0.200 0.000 0.810 191 L CB 1.460 43.580 42.059 0.102 0.000 1.240 191 L HN 0.431 nan 8.230 nan 0.000 0.427 192 D N 1.709 122.376 120.400 0.446 0.000 2.396 192 D HA 0.098 4.740 4.640 0.003 0.000 0.225 192 D C 0.214 176.629 176.300 0.192 0.000 1.121 192 D CA -0.211 53.993 54.000 0.340 0.000 0.853 192 D CB 1.479 42.421 40.800 0.237 0.000 1.043 192 D HN 0.491 nan 8.370 nan 0.000 0.500 193 D N 2.239 122.709 120.400 0.117 0.000 2.218 193 D HA 0.098 4.740 4.640 0.003 0.000 0.204 193 D C 1.197 177.518 176.300 0.036 0.000 0.976 193 D CA 1.337 55.368 54.000 0.052 0.000 0.853 193 D CB -0.043 40.768 40.800 0.019 0.000 0.939 193 D HN 0.713 nan 8.370 nan 0.000 0.481 194 G N -0.206 108.623 108.800 0.048 0.000 2.795 194 G HA2 -0.097 3.864 3.960 0.003 0.000 0.664 194 G HA3 -0.097 3.864 3.960 0.003 0.000 0.664 194 G C -0.931 173.973 174.900 0.008 0.000 1.381 194 G CA -0.419 44.696 45.100 0.025 0.000 0.853 194 G HN 0.287 nan 8.290 nan 0.000 0.545 195 I N -0.101 120.468 120.570 -0.002 0.000 2.692 195 I HA 0.618 4.790 4.170 0.003 0.000 0.293 195 I C -0.091 176.017 176.117 -0.016 0.000 1.200 195 I CA -0.728 60.568 61.300 -0.007 0.000 1.036 195 I CB 2.081 40.080 38.000 -0.002 0.000 1.258 195 I HN 0.910 nan 8.210 nan 0.000 0.421 213 I N 3.271 123.874 120.570 0.055 0.000 2.474 213 I HA 0.395 4.567 4.170 0.003 0.000 0.294 213 I C -2.046 174.115 176.117 0.074 0.000 1.005 213 I CA -2.601 58.739 61.300 0.068 0.000 1.113 213 I CB 1.048 39.094 38.000 0.077 0.000 1.289 213 I HN 0.386 nan 8.210 nan 0.000 0.436 214 P HA 0.063 nan 4.420 nan 0.000 0.269 214 P C 1.146 178.512 177.300 0.111 0.000 1.209 214 P CA -0.319 62.830 63.100 0.083 0.000 0.776 214 P CB 0.751 32.501 31.700 0.082 0.000 0.876 215 V N -0.260 119.717 119.914 0.105 0.000 2.809 215 V HA -0.098 4.023 4.120 0.003 0.000 0.256 215 V C 1.202 177.423 176.094 0.213 0.000 1.080 215 V CA 1.445 63.829 62.300 0.140 0.000 1.102 215 V CB -0.854 31.030 31.823 0.102 0.000 0.705 215 V HN 0.388 nan 8.190 nan 0.000 0.475 216 E N 1.219 121.513 120.200 0.156 0.000 2.479 216 E HA 0.383 4.735 4.350 0.003 0.000 0.193 216 E C 1.141 177.905 176.600 0.273 0.000 1.049 216 E CA 0.630 57.109 56.400 0.133 0.000 0.870 216 E CB 0.395 30.105 29.700 0.016 0.000 0.944 216 E HN 0.774 nan 8.360 nan 0.000 0.492 217 A N 1.366 124.352 122.820 0.277 0.000 2.346 217 A HA 0.120 4.442 4.320 0.003 0.000 0.252 217 A C 0.427 178.198 177.584 0.312 0.000 1.089 217 A CA -0.028 52.160 52.037 0.253 0.000 0.797 217 A CB 0.228 19.329 19.000 0.169 0.000 1.047 217 A HN 0.252 nan 8.150 nan 0.000 0.494 218 D N -1.764 118.767 120.400 0.219 0.000 3.041 218 D HA -0.155 4.487 4.640 0.003 0.000 0.220 218 D C -0.768 175.520 176.300 -0.021 0.000 1.157 218 D CA 1.313 55.384 54.000 0.119 0.000 0.876 218 D CB -1.486 39.346 40.800 0.054 0.000 1.107 218 D HN 0.376 nan 8.370 nan 0.000 0.422 219 F N 0.193 120.121 119.950 -0.038 0.000 2.432 219 F HA 0.665 5.194 4.527 0.003 0.000 0.329 219 F C 0.578 176.167 175.800 -0.351 0.000 1.076 219 F CA -0.741 57.166 58.000 -0.154 0.000 1.018 219 F CB 1.601 40.465 39.000 -0.228 0.000 1.201 219 F HN -0.114 nan 8.300 nan 0.000 0.489 220 L N 2.925 123.991 121.223 -0.262 0.000 2.516 220 L HA 0.536 4.878 4.340 0.003 0.000 0.267 220 L C -1.971 174.657 176.870 -0.403 0.000 0.957 220 L CA -0.431 54.204 54.840 -0.342 0.000 0.860 220 L CB 1.015 42.980 42.059 -0.158 0.000 1.265 220 L HN 0.368 nan 8.230 nan 0.000 0.403 221 F N 4.270 124.258 119.950 0.063 0.000 2.375 221 F HA 0.592 5.121 4.527 0.003 0.000 0.361 221 F C 0.635 176.376 175.800 -0.098 0.000 1.117 221 F CA -0.994 56.964 58.000 -0.070 0.000 1.037 221 F CB 1.723 40.703 39.000 -0.034 0.000 1.192 221 F HN 0.485 nan 8.300 nan 0.000 0.452 222 A N 4.699 127.469 122.820 -0.083 0.000 2.621 222 A HA 0.505 4.826 4.320 0.003 0.000 0.329 222 A C -0.960 176.627 177.584 0.005 0.000 1.458 222 A CA -0.364 51.701 52.037 0.046 0.000 1.052 222 A CB -0.841 18.204 19.000 0.075 0.000 1.142 222 A HN 0.623 nan 8.150 nan 0.000 0.523 223 Y N 0.984 121.262 120.300 -0.037 0.000 2.301 223 Y HA 0.195 4.746 4.550 0.003 0.000 0.328 223 Y C 1.887 177.406 175.900 -0.635 0.000 1.242 223 Y CA 0.712 58.688 58.100 -0.207 0.000 1.323 223 Y CB 1.246 39.647 38.460 -0.099 0.000 1.266 223 Y HN 0.735 nan 8.280 nan 0.000 0.527 224 S N -1.148 114.183 115.700 -0.615 0.000 2.496 224 S HA 0.064 4.536 4.470 0.003 0.000 0.224 224 S C 0.638 175.069 174.600 -0.281 0.000 0.996 224 S CA 0.762 58.382 58.200 -0.968 0.000 0.927 224 S CB 0.034 62.940 63.200 -0.490 0.000 0.774 224 S HN 0.701 nan 8.310 nan 0.000 0.524 225 T N 0.547 115.039 114.554 -0.103 0.000 2.671 225 T HA 0.564 4.916 4.350 0.003 0.000 0.300 225 T C -1.327 173.352 174.700 -0.035 0.000 1.238 225 T CA -0.212 61.879 62.100 -0.015 0.000 1.020 225 T CB 1.283 70.183 68.868 0.054 0.000 1.503 225 T HN 0.456 nan 8.240 nan 0.000 0.497 226 V N 0.377 120.257 119.914 -0.056 0.000 2.716 226 V HA 0.729 4.851 4.120 0.003 0.000 0.304 226 V C -2.730 173.368 176.094 0.007 0.000 1.053 226 V CA -2.652 59.596 62.300 -0.086 0.000 0.984 226 V CB 0.539 32.252 31.823 -0.184 0.000 1.021 226 V HN 0.684 nan 8.190 nan 0.000 0.467 227 P HA 0.212 nan 4.420 nan 0.000 0.261 227 P C 1.001 178.361 177.300 0.100 0.000 1.173 227 P CA 2.123 65.198 63.100 -0.040 0.000 0.760 227 P CB 0.434 32.084 31.700 -0.082 0.000 0.783 228 G N 1.034 109.842 108.800 0.014 0.000 2.176 228 G HA2 -0.252 3.709 3.960 0.003 0.000 0.253 228 G HA3 -0.252 3.709 3.960 0.003 0.000 0.253 228 G C -0.291 174.479 174.900 -0.215 0.000 0.979 228 G CA -0.341 44.706 45.100 -0.089 0.000 0.641 228 G HN 0.430 nan 8.290 nan 0.000 0.530 229 Y N -0.797 119.431 120.300 -0.119 0.000 2.528 229 Y HA 0.735 5.287 4.550 0.003 0.000 0.335 229 Y C 0.663 176.519 175.900 -0.073 0.000 1.093 229 Y CA -1.521 56.515 58.100 -0.108 0.000 1.134 229 Y CB 0.738 39.190 38.460 -0.014 0.000 1.253 229 Y HN 0.100 nan 8.280 nan 0.000 0.478 230 Y N 0.097 120.438 120.300 0.069 0.000 2.281 230 Y HA 0.346 4.897 4.550 0.002 0.000 0.337 230 Y C 0.555 176.384 175.900 -0.118 0.000 1.304 230 Y CA -0.396 57.642 58.100 -0.103 0.000 1.465 230 Y CB 0.935 39.241 38.460 -0.257 0.000 1.350 230 Y HN 0.385 nan 8.280 nan 0.000 0.575 231 S N 0.520 116.169 115.700 -0.085 0.000 2.538 231 S HA 0.511 4.982 4.470 0.003 0.000 0.288 231 S C -1.677 172.670 174.600 -0.422 0.000 1.108 231 S CA -0.685 57.437 58.200 -0.130 0.000 0.971 231 S CB 0.329 63.501 63.200 -0.048 0.000 1.041 231 S HN 0.487 nan 8.310 nan 0.000 0.483 232 W N 2.938 123.939 121.300 -0.498 0.000 2.449 232 W HA 0.699 5.360 4.660 0.002 0.000 0.331 232 W C 0.550 176.609 176.519 -0.767 0.000 1.119 232 W CA -0.630 56.197 57.345 -0.864 0.000 1.240 232 W CB 0.838 29.148 29.460 -1.917 0.000 1.251 232 W HN 0.541 nan 8.180 nan 0.000 0.576 233 R N 1.769 122.124 120.500 -0.242 0.000 2.548 233 R HA 0.434 4.776 4.340 0.003 0.000 0.280 233 R C -1.157 175.199 176.300 0.093 0.000 1.061 233 R CA -0.543 55.513 56.100 -0.073 0.000 0.915 233 R CB 1.808 32.067 30.300 -0.069 0.000 1.210 233 R HN 0.421 nan 8.270 nan 0.000 0.442 234 S N 4.964 120.794 115.700 0.216 0.000 2.438 234 S HA 0.336 4.808 4.470 0.003 0.000 0.293 234 S C -1.816 172.883 174.600 0.166 0.000 1.141 234 S CA -1.696 56.660 58.200 0.259 0.000 1.080 234 S CB 1.466 64.899 63.200 0.389 0.000 0.978 234 S HN 0.545 nan 8.310 nan 0.000 0.479 235 P HA -0.108 nan 4.420 nan 0.000 0.218 235 P C 1.271 178.621 177.300 0.084 0.000 1.152 235 P CA 1.660 64.810 63.100 0.083 0.000 0.857 235 P CB -0.025 31.717 31.700 0.070 0.000 0.787 236 G N -2.222 106.639 108.800 0.102 0.000 2.838 236 G HA2 -0.065 3.897 3.960 0.003 0.000 0.210 236 G HA3 -0.065 3.897 3.960 0.003 0.000 0.210 236 G C 1.472 176.434 174.900 0.102 0.000 1.153 236 G CA 0.162 45.316 45.100 0.090 0.000 0.778 236 G HN 0.181 nan 8.290 nan 0.000 0.539 237 R N -1.121 119.463 120.500 0.139 0.000 2.453 237 R HA 0.441 4.783 4.340 0.003 0.000 0.233 237 R C 0.969 177.365 176.300 0.159 0.000 0.895 237 R CA 0.595 56.787 56.100 0.153 0.000 1.028 237 R CB 1.078 31.500 30.300 0.204 0.000 1.255 237 R HN 0.420 nan 8.270 nan 0.000 0.571 238 G N -0.079 108.814 108.800 0.155 0.000 2.498 238 G HA2 -0.194 3.768 3.960 0.003 0.000 0.651 238 G HA3 -0.194 3.768 3.960 0.003 0.000 0.651 238 G C -0.659 174.342 174.900 0.168 0.000 1.284 238 G CA -0.524 44.654 45.100 0.131 0.000 0.950 238 G HN 0.260 nan 8.290 nan 0.000 0.511 239 S N -0.390 115.383 115.700 0.123 0.000 2.585 239 S HA 0.378 4.850 4.470 0.003 0.000 0.273 239 S C 1.174 175.881 174.600 0.178 0.000 1.339 239 S CA 0.597 58.862 58.200 0.107 0.000 1.028 239 S CB 0.872 64.128 63.200 0.094 0.000 0.906 239 S HN 0.816 nan 8.310 nan 0.000 0.528 240 W N 1.169 122.379 121.300 -0.149 0.000 2.335 240 W HA -0.063 4.599 4.660 0.003 0.000 0.311 240 W C 2.057 178.373 176.519 -0.338 0.000 1.213 240 W CA 0.006 56.929 57.345 -0.703 0.000 1.274 240 W CB -1.613 27.242 29.460 -1.009 0.000 1.148 240 W HN 0.889 nan 8.180 nan 0.000 0.498 241 F N 0.653 120.631 119.950 0.047 0.000 2.161 241 F HA -0.219 4.310 4.527 0.003 0.000 0.300 241 F C 2.038 177.906 175.800 0.113 0.000 1.089 241 F CA 1.705 59.765 58.000 0.099 0.000 1.282 241 F CB -0.671 38.404 39.000 0.125 0.000 1.010 241 F HN -0.300 nan 8.300 nan 0.000 0.485 242 V N 0.025 119.933 119.914 -0.009 0.000 2.535 242 V HA -0.211 3.911 4.120 0.003 0.000 0.246 242 V C 2.241 178.317 176.094 -0.030 0.000 1.045 242 V CA 1.662 63.900 62.300 -0.103 0.000 1.058 242 V CB -0.616 31.211 31.823 0.006 0.000 0.689 242 V HN 0.314 nan 8.190 nan 0.000 0.461 243 Q N 0.335 120.180 119.800 0.076 0.000 2.030 243 Q HA -0.228 4.114 4.340 0.003 0.000 0.204 243 Q C 2.463 178.539 176.000 0.127 0.000 0.986 243 Q CA 2.027 57.918 55.803 0.147 0.000 0.843 243 Q CB -0.474 28.453 28.738 0.315 0.000 0.904 243 Q HN 0.651 nan 8.270 nan 0.000 0.420 244 A N 1.214 124.128 122.820 0.157 0.000 1.851 244 A HA -0.219 4.103 4.320 0.003 0.000 0.216 244 A C 2.108 179.704 177.584 0.019 0.000 1.195 244 A CA 1.600 53.726 52.037 0.148 0.000 0.622 244 A CB -0.953 18.179 19.000 0.220 0.000 0.831 244 A HN 0.371 nan 8.150 nan 0.000 0.444 245 L N -0.168 120.979 121.223 -0.127 0.000 2.081 245 L HA -0.211 4.131 4.340 0.003 0.000 0.212 245 L C 2.405 179.219 176.870 -0.093 0.000 1.080 245 L CA 2.247 56.983 54.840 -0.173 0.000 0.754 245 L CB -0.922 40.878 42.059 -0.432 0.000 0.893 245 L HN 0.495 nan 8.230 nan 0.000 0.433 246 C N -0.896 118.361 119.300 -0.071 0.000 2.466 246 C HA -0.064 4.398 4.460 0.003 0.000 0.278 246 C C 3.025 177.995 174.990 -0.034 0.000 1.288 246 C CA 0.882 59.873 59.018 -0.046 0.000 1.722 246 C CB -1.069 26.660 27.740 -0.019 0.000 2.017 246 C HN 0.791 nan 8.230 nan 0.000 0.488 247 S N 1.572 117.265 115.700 -0.011 0.000 2.368 247 S HA -0.109 4.363 4.470 0.003 0.000 0.225 247 S C 1.653 176.238 174.600 -0.024 0.000 1.030 247 S CA 1.341 59.529 58.200 -0.018 0.000 0.999 247 S CB -0.509 62.685 63.200 -0.010 0.000 0.844 247 S HN 0.427 nan 8.310 nan 0.000 0.459 248 I N 2.372 122.948 120.570 0.010 0.000 2.142 248 I HA -0.084 4.088 4.170 0.003 0.000 0.240 248 I C 2.538 178.674 176.117 0.032 0.000 1.078 248 I CA 1.081 62.415 61.300 0.057 0.000 1.343 248 I CB -1.570 36.489 38.000 0.098 0.000 1.046 248 I HN 0.297 nan 8.210 nan 0.000 0.405 249 L N 0.305 121.521 121.223 -0.011 0.000 2.079 249 L HA -0.232 4.109 4.340 0.003 0.000 0.210 249 L C 2.610 179.435 176.870 -0.074 0.000 1.081 249 L CA 1.424 56.233 54.840 -0.052 0.000 0.752 249 L CB -0.501 41.457 42.059 -0.168 0.000 0.896 249 L HN 0.355 nan 8.230 nan 0.000 0.433 250 E N 0.270 120.420 120.200 -0.083 0.000 2.058 250 E HA -0.305 4.047 4.350 0.003 0.000 0.194 250 E C 2.102 178.636 176.600 -0.111 0.000 0.997 250 E CA 1.736 58.083 56.400 -0.088 0.000 0.801 250 E CB 0.028 29.684 29.700 -0.072 0.000 0.746 250 E HN 0.471 nan 8.360 nan 0.000 0.450 251 E N -1.230 118.869 120.200 -0.168 0.000 2.122 251 E HA -0.139 4.213 4.350 0.003 0.000 0.190 251 E C 1.218 177.547 176.600 -0.452 0.000 0.977 251 E CA 0.736 56.933 56.400 -0.338 0.000 0.820 251 E CB 0.210 29.625 29.700 -0.474 0.000 0.770 251 E HN 0.409 nan 8.360 nan 0.000 0.462 252 H N -1.906 117.175 119.070 0.018 0.000 3.058 252 H HA 0.215 4.773 4.556 0.003 0.000 0.266 252 H C 1.620 176.988 175.328 0.067 0.000 1.135 252 H CA 0.557 56.630 56.048 0.042 0.000 1.174 252 H CB 0.832 30.621 29.762 0.046 0.000 1.581 252 H HN 0.234 nan 8.280 nan 0.000 0.553 253 G N 1.533 110.412 108.800 0.132 0.000 2.507 253 G HA2 -0.293 3.669 3.960 0.003 0.000 0.221 253 G HA3 -0.293 3.669 3.960 0.003 0.000 0.221 253 G C 1.570 176.608 174.900 0.231 0.000 1.119 253 G CA 0.832 46.024 45.100 0.154 0.000 0.751 253 G HN 0.251 nan 8.290 nan 0.000 0.574 254 K N 0.062 120.554 120.400 0.155 0.000 2.393 254 K HA 0.164 4.485 4.320 0.003 0.000 0.193 254 K C 1.332 178.037 176.600 0.175 0.000 1.026 254 K CA 1.002 57.385 56.287 0.160 0.000 1.064 254 K CB 0.487 33.037 32.500 0.084 0.000 0.833 254 K HN 0.555 nan 8.250 nan 0.000 0.521 255 D N -1.308 119.210 120.400 0.197 0.000 2.479 255 D HA 0.068 4.710 4.640 0.003 0.000 0.216 255 D C 0.055 176.508 176.300 0.255 0.000 1.110 255 D CA -0.115 54.005 54.000 0.199 0.000 0.841 255 D CB 0.367 41.265 40.800 0.162 0.000 1.040 255 D HN -0.068 nan 8.370 nan 0.000 0.505 256 L N 0.581 121.942 121.223 0.230 0.000 2.333 256 L HA 0.407 4.749 4.340 0.003 0.000 0.269 256 L C 0.336 177.158 176.870 -0.080 0.000 1.010 256 L CA -1.237 53.688 54.840 0.142 0.000 0.818 256 L CB 2.038 44.118 42.059 0.036 0.000 1.306 256 L HN 0.021 nan 8.230 nan 0.000 0.430 257 E N 0.855 120.823 120.200 -0.387 0.000 2.390 257 E HA -0.018 4.334 4.350 0.003 0.000 0.261 257 E C 0.763 177.152 176.600 -0.352 0.000 1.076 257 E CA -0.100 55.805 56.400 -0.825 0.000 0.905 257 E CB 1.257 30.493 29.700 -0.773 0.000 0.984 257 E HN 0.482 nan 8.360 nan 0.000 0.427 258 I N 3.973 124.339 120.570 -0.340 0.000 2.145 258 I HA -0.349 3.822 4.170 0.003 0.000 0.244 258 I C 1.980 178.085 176.117 -0.020 0.000 1.075 258 I CA 1.643 62.875 61.300 -0.113 0.000 1.332 258 I CB -0.161 37.787 38.000 -0.087 0.000 1.033 258 I HN 0.585 nan 8.210 nan 0.000 0.410 259 M N -0.485 119.082 119.600 -0.054 0.000 2.149 259 M HA -0.227 4.255 4.480 0.003 0.000 0.261 259 M C 2.209 178.513 176.300 0.007 0.000 1.064 259 M CA 1.620 56.916 55.300 -0.006 0.000 1.102 259 M CB -1.392 31.195 32.600 -0.021 0.000 1.369 259 M HN 0.419 nan 8.290 nan 0.000 0.408 260 Q N -0.225 119.558 119.800 -0.028 0.000 2.046 260 Q HA -0.092 4.249 4.340 0.003 0.000 0.200 260 Q C 2.195 178.210 176.000 0.025 0.000 0.975 260 Q CA 1.240 57.035 55.803 -0.012 0.000 0.836 260 Q CB -0.146 28.566 28.738 -0.042 0.000 0.896 260 Q HN 0.472 nan 8.270 nan 0.000 0.428 261 I N 0.875 121.470 120.570 0.042 0.000 2.127 261 I HA -0.332 3.839 4.170 0.003 0.000 0.241 261 I C 2.255 178.451 176.117 0.132 0.000 1.075 261 I CA 1.331 62.690 61.300 0.099 0.000 1.334 261 I CB -0.344 37.737 38.000 0.135 0.000 1.040 261 I HN 0.193 nan 8.210 nan 0.000 0.405 262 L N -0.169 121.146 121.223 0.152 0.000 2.131 262 L HA -0.192 4.150 4.340 0.003 0.000 0.210 262 L C 2.575 179.549 176.870 0.174 0.000 1.092 262 L CA 1.353 56.314 54.840 0.201 0.000 0.759 262 L CB -0.929 41.260 42.059 0.216 0.000 0.903 262 L HN 0.288 nan 8.230 nan 0.000 0.435 263 T N -0.703 113.922 114.554 0.119 0.000 2.777 263 T HA -0.135 4.217 4.350 0.003 0.000 0.266 263 T C 2.033 176.801 174.700 0.113 0.000 1.040 263 T CA 1.080 63.242 62.100 0.103 0.000 1.141 263 T CB -0.111 68.796 68.868 0.064 0.000 0.868 263 T HN 0.303 nan 8.240 nan 0.000 0.444 264 R N 0.416 120.979 120.500 0.105 0.000 2.115 264 R HA -0.002 4.340 4.340 0.003 0.000 0.230 264 R C 2.451 178.842 176.300 0.151 0.000 1.111 264 R CA 0.812 56.980 56.100 0.113 0.000 0.976 264 R CB -0.597 29.761 30.300 0.096 0.000 0.870 264 R HN 0.250 nan 8.270 nan 0.000 0.445 265 V N 1.706 121.722 119.914 0.170 0.000 2.358 265 V HA -0.233 3.889 4.120 0.003 0.000 0.246 265 V C 1.842 178.092 176.094 0.260 0.000 1.047 265 V CA 1.625 64.047 62.300 0.203 0.000 1.035 265 V CB -0.529 31.417 31.823 0.205 0.000 0.658 265 V HN 0.310 nan 8.190 nan 0.000 0.452 266 N N 0.425 119.270 118.700 0.242 0.000 2.069 266 N HA -0.199 4.543 4.740 0.003 0.000 0.191 266 N C 1.701 177.329 175.510 0.196 0.000 1.031 266 N CA 2.017 55.201 53.050 0.223 0.000 0.852 266 N CB -0.458 38.130 38.487 0.168 0.000 1.018 266 N HN 0.626 nan 8.380 nan 0.000 0.423 267 D N 0.048 120.549 120.400 0.168 0.000 2.144 267 D HA -0.112 4.529 4.640 0.003 0.000 0.200 267 D C 2.021 178.450 176.300 0.215 0.000 0.978 267 D CA 0.803 54.895 54.000 0.153 0.000 0.833 267 D CB 0.054 40.926 40.800 0.120 0.000 0.961 267 D HN 0.033 nan 8.370 nan 0.000 0.470 268 R N 0.002 120.660 120.500 0.264 0.000 2.073 268 R HA -0.062 4.279 4.340 0.003 0.000 0.234 268 R C 2.095 178.676 176.300 0.468 0.000 1.134 268 R CA 1.444 57.766 56.100 0.369 0.000 0.952 268 R CB -0.827 29.623 30.300 0.250 0.000 0.850 268 R HN 0.147 nan 8.270 nan 0.000 0.433 269 V N 0.733 120.907 119.914 0.434 0.000 2.358 269 V HA -0.157 3.965 4.120 0.003 0.000 0.246 269 V C 2.355 178.681 176.094 0.385 0.000 1.047 269 V CA 1.871 64.468 62.300 0.494 0.000 1.035 269 V CB -0.874 31.176 31.823 0.379 0.000 0.658 269 V HN 0.558 nan 8.190 nan 0.000 0.452 270 A N -0.187 122.786 122.820 0.255 0.000 1.877 270 A HA -0.204 4.117 4.320 0.003 0.000 0.216 270 A C 2.390 180.008 177.584 0.056 0.000 1.186 270 A CA 1.844 53.972 52.037 0.151 0.000 0.620 270 A CB -0.408 18.658 19.000 0.110 0.000 0.822 270 A HN 0.497 nan 8.150 nan 0.000 0.443 271 R N -1.781 118.724 120.500 0.007 0.000 2.140 271 R HA 0.057 4.399 4.340 0.003 0.000 0.213 271 R C 1.313 177.377 176.300 -0.394 0.000 1.059 271 R CA 0.931 56.907 56.100 -0.207 0.000 1.000 271 R CB -0.132 29.985 30.300 -0.304 0.000 0.910 271 R HN 0.637 nan 8.270 nan 0.000 0.455 272 H N -1.244 117.751 119.070 -0.125 0.000 2.529 272 H HA 0.159 4.717 4.556 0.003 0.000 0.277 272 H C -0.496 174.385 175.328 -0.745 0.000 1.004 272 H CA 0.387 56.200 56.048 -0.390 0.000 1.167 272 H CB 0.332 29.816 29.762 -0.464 0.000 1.445 272 H HN -0.020 nan 8.280 nan 0.000 0.554 273 F N 0.605 120.312 119.950 -0.404 0.000 2.565 273 F HA 0.371 4.900 4.527 0.003 0.000 0.313 273 F C -0.044 175.247 175.800 -0.847 0.000 1.091 273 F CA -0.854 56.594 58.000 -0.921 0.000 0.915 273 F CB 2.820 40.788 39.000 -1.720 0.000 1.208 273 F HN -0.128 nan 8.300 nan 0.000 0.453 274 E N 1.351 121.198 120.200 -0.588 0.000 2.343 274 E HA 0.282 4.634 4.350 0.003 0.000 0.288 274 E C -1.198 175.354 176.600 -0.080 0.000 0.907 274 E CA -0.542 55.704 56.400 -0.257 0.000 0.792 274 E CB 1.645 31.238 29.700 -0.178 0.000 1.275 274 E HN 0.647 nan 8.360 nan 0.000 0.402 275 S N 3.582 119.272 115.700 -0.016 0.000 2.558 275 S HA 0.068 4.540 4.470 0.003 0.000 0.288 275 S C -0.223 174.404 174.600 0.044 0.000 1.318 275 S CA -0.063 58.040 58.200 -0.161 0.000 1.056 275 S CB 0.750 63.296 63.200 -1.091 0.000 0.853 275 S HN 0.467 nan 8.310 nan 0.000 0.505 276 Q N 1.899 121.813 119.800 0.189 0.000 2.331 276 Q HA 0.712 5.054 4.340 0.003 0.000 0.267 276 Q C -0.737 175.426 176.000 0.272 0.000 1.006 276 Q CA -0.471 55.520 55.803 0.312 0.000 0.818 276 Q CB 2.150 31.012 28.738 0.208 0.000 1.276 276 Q HN 0.770 nan 8.270 nan 0.000 0.450 277 S N 0.750 116.577 115.700 0.213 0.000 2.565 277 S HA 0.253 4.725 4.470 0.003 0.000 0.269 277 S C -0.739 173.823 174.600 -0.062 0.000 1.153 277 S CA -0.604 57.678 58.200 0.137 0.000 0.835 277 S CB 1.242 64.644 63.200 0.338 0.000 1.122 277 S HN 0.624 nan 8.310 nan 0.000 0.462 278 D N 1.022 121.422 120.400 0.000 0.000 2.305 278 D HA 0.071 4.713 4.640 0.003 0.000 0.206 278 D C -0.097 176.222 176.300 0.032 0.000 0.974 278 D CA 0.580 54.564 54.000 -0.027 0.000 0.871 278 D CB 0.054 40.848 40.800 -0.010 0.000 0.947 278 D HN 0.549 nan 8.370 nan 0.000 0.516 279 D N 1.384 121.848 120.400 0.107 0.000 2.339 279 D HA 0.041 4.683 4.640 0.003 0.000 0.241 279 D C -1.395 175.080 176.300 0.292 0.000 1.183 279 D CA -2.078 52.032 54.000 0.185 0.000 0.859 279 D CB 1.879 42.800 40.800 0.202 0.000 1.067 279 D HN -0.053 nan 8.370 nan 0.000 0.484 280 P HA -0.225 nan 4.420 nan 0.000 0.216 280 P C 1.370 178.866 177.300 0.327 0.000 1.150 280 P CA 1.033 64.294 63.100 0.268 0.000 0.843 280 P CB 0.033 31.844 31.700 0.185 0.000 0.787 281 H N -0.538 118.680 119.070 0.247 0.000 2.457 281 H HA -0.084 4.474 4.556 0.002 0.000 0.297 281 H C 0.625 176.042 175.328 0.150 0.000 1.092 281 H CA 1.120 57.287 56.048 0.198 0.000 1.309 281 H CB -0.421 29.494 29.762 0.255 0.000 1.382 281 H HN 0.107 nan 8.280 nan 0.000 0.535 282 F N -0.109 120.107 119.950 0.443 0.000 2.668 282 F HA 0.148 4.677 4.527 0.002 0.000 0.301 282 F C 0.212 176.267 175.800 0.425 0.000 1.106 282 F CA -0.418 57.879 58.000 0.495 0.000 1.289 282 F CB 0.010 39.283 39.000 0.454 0.000 1.006 282 F HN 0.103 nan 8.300 nan 0.000 0.535 283 H N 0.681 119.924 119.070 0.289 0.000 2.473 283 H HA 0.297 4.855 4.556 0.003 0.000 0.327 283 H C 0.476 175.845 175.328 0.070 0.000 1.105 283 H CA -0.565 55.578 56.048 0.158 0.000 1.280 283 H CB 0.538 30.381 29.762 0.135 0.000 1.450 283 H HN 0.293 nan 8.280 nan 0.000 0.492 284 E N 1.279 121.281 120.200 -0.329 0.000 2.694 284 E HA -0.194 4.157 4.350 0.003 0.000 0.272 284 E C -0.423 176.090 176.600 -0.146 0.000 1.040 284 E CA 0.272 56.468 56.400 -0.340 0.000 0.809 284 E CB -0.508 28.910 29.700 -0.470 0.000 1.389 284 E HN 0.472 nan 8.360 nan 0.000 0.413 285 K N 0.957 121.292 120.400 -0.108 0.000 2.126 285 K HA 0.342 4.664 4.320 0.003 0.000 0.257 285 K C 0.647 177.266 176.600 0.031 0.000 1.007 285 K CA -0.113 56.177 56.287 0.005 0.000 0.928 285 K CB 0.745 33.352 32.500 0.179 0.000 1.013 285 K HN -0.069 nan 8.250 nan 0.000 0.473 286 K N 1.064 121.557 120.400 0.156 0.000 2.313 286 K HA 0.389 4.711 4.320 0.003 0.000 0.235 286 K C -0.568 176.254 176.600 0.369 0.000 1.035 286 K CA -0.753 55.667 56.287 0.222 0.000 0.868 286 K CB 1.759 34.327 32.500 0.114 0.000 1.232 286 K HN 0.569 nan 8.250 nan 0.000 0.459 287 Q N 0.846 120.886 119.800 0.401 0.000 2.353 287 Q HA 0.472 4.813 4.340 0.003 0.000 0.275 287 Q C -1.875 174.275 176.000 0.251 0.000 1.029 287 Q CA -0.716 55.312 55.803 0.376 0.000 0.848 287 Q CB 2.010 31.100 28.738 0.586 0.000 1.390 287 Q HN 0.493 nan 8.270 nan 0.000 0.401 288 I N 4.595 125.241 120.570 0.127 0.000 2.466 288 I HA 0.539 4.711 4.170 0.003 0.000 0.289 288 I C -2.676 173.484 176.117 0.072 0.000 1.026 288 I CA -2.238 59.121 61.300 0.099 0.000 1.078 288 I CB 2.015 40.033 38.000 0.029 0.000 1.249 288 I HN 0.546 nan 8.210 nan 0.000 0.429 289 P HA 0.230 nan 4.420 nan 0.000 0.288 289 P C -1.403 175.926 177.300 0.049 0.000 1.291 289 P CA -0.387 62.749 63.100 0.060 0.000 0.766 289 P CB 0.438 32.239 31.700 0.167 0.000 1.242 290 C N -0.086 119.250 119.300 0.060 0.000 2.832 290 C HA 0.487 4.949 4.460 0.003 0.000 0.383 290 C C -1.340 173.750 174.990 0.166 0.000 1.046 290 C CA -0.342 58.725 59.018 0.082 0.000 1.242 290 C CB -0.180 27.572 27.740 0.020 0.000 1.693 290 C HN 0.236 nan 8.230 nan 0.000 0.497 291 V N 6.363 126.367 119.914 0.150 0.000 2.398 291 V HA 0.639 4.760 4.120 0.003 0.000 0.286 291 V C -0.125 176.057 176.094 0.146 0.000 1.026 291 V CA -0.424 61.973 62.300 0.162 0.000 0.868 291 V CB 1.615 33.514 31.823 0.126 0.000 0.982 291 V HN 0.717 nan 8.190 nan 0.000 0.443 292 V N 3.601 123.622 119.914 0.179 0.000 2.448 292 V HA 0.619 4.740 4.120 0.003 0.000 0.295 292 V C -0.006 176.105 176.094 0.029 0.000 1.025 292 V CA -0.222 62.165 62.300 0.145 0.000 0.859 292 V CB 1.854 33.852 31.823 0.293 0.000 0.988 292 V HN 0.886 nan 8.190 nan 0.000 0.431 293 S N 4.528 120.238 115.700 0.017 0.000 2.532 293 S HA 0.718 5.190 4.470 0.003 0.000 0.299 293 S C -0.193 174.412 174.600 0.008 0.000 1.105 293 S CA -0.578 57.615 58.200 -0.012 0.000 1.018 293 S CB 1.423 64.630 63.200 0.012 0.000 1.021 293 S HN 0.620 nan 8.310 nan 0.000 0.483 294 M N 4.479 124.085 119.600 0.010 0.000 2.502 294 M HA 0.428 4.910 4.480 0.003 0.000 0.351 294 M C -0.420 175.940 176.300 0.100 0.000 1.118 294 M CA 0.082 55.418 55.300 0.061 0.000 0.952 294 M CB 0.400 33.054 32.600 0.089 0.000 1.424 294 M HN 0.495 nan 8.290 nan 0.000 0.529 295 L N 0.427 121.708 121.223 0.096 0.000 2.467 295 L HA 0.155 4.497 4.340 0.003 0.000 0.270 295 L C 1.228 178.168 176.870 0.115 0.000 1.205 295 L CA 0.333 55.278 54.840 0.174 0.000 0.828 295 L CB 0.510 42.686 42.059 0.195 0.000 1.101 295 L HN 0.414 nan 8.230 nan 0.000 0.479 296 T N -2.717 111.902 114.554 0.108 0.000 3.084 296 T HA 0.293 4.644 4.350 0.003 0.000 0.270 296 T C 0.302 174.890 174.700 -0.187 0.000 1.008 296 T CA -0.383 61.712 62.100 -0.008 0.000 0.900 296 T CB 0.321 69.215 68.868 0.043 0.000 1.084 296 T HN 0.403 nan 8.240 nan 0.000 0.538 297 K N 0.753 120.895 120.400 -0.430 0.000 2.507 297 K HA 0.465 4.787 4.320 0.003 0.000 0.284 297 K C -1.225 175.153 176.600 -0.370 0.000 1.038 297 K CA -0.606 55.344 56.287 -0.562 0.000 0.903 297 K CB 1.615 33.418 32.500 -1.162 0.000 1.531 297 K HN 0.180 nan 8.250 nan 0.000 0.430 298 E N 0.906 120.988 120.200 -0.196 0.000 2.249 298 E HA 0.309 4.660 4.350 0.003 0.000 0.280 298 E C -0.821 175.778 176.600 -0.002 0.000 1.016 298 E CA -0.762 55.591 56.400 -0.077 0.000 0.830 298 E CB 1.062 30.777 29.700 0.025 0.000 1.081 298 E HN 0.147 nan 8.360 nan 0.000 0.395 299 L N 4.258 125.429 121.223 -0.087 0.000 2.305 299 L HA 0.374 4.716 4.340 0.003 0.000 0.284 299 L C -1.832 174.750 176.870 -0.481 0.000 1.013 299 L CA -0.410 54.373 54.840 -0.096 0.000 0.819 299 L CB 0.359 42.373 42.059 -0.074 0.000 1.227 299 L HN 0.429 nan 8.230 nan 0.000 0.417 300 Y N 4.657 124.812 120.300 -0.241 0.000 2.361 300 Y HA 0.411 4.963 4.550 0.003 0.000 0.337 300 Y C -0.426 175.299 175.900 -0.291 0.000 0.965 300 Y CA -0.389 57.553 58.100 -0.263 0.000 1.091 300 Y CB 1.528 39.936 38.460 -0.086 0.000 1.182 300 Y HN 0.436 nan 8.280 nan 0.000 0.450 301 F N 2.578 122.609 119.950 0.136 0.000 2.705 301 F HA 0.318 4.846 4.527 0.003 0.000 0.355 301 F C 0.351 176.171 175.800 0.033 0.000 1.172 301 F CA -0.337 57.679 58.000 0.026 0.000 1.332 301 F CB -0.872 38.101 39.000 -0.045 0.000 1.621 301 F HN 0.398 nan 8.300 nan 0.000 0.605 302 S N 0.000 115.803 115.700 0.172 0.000 2.498 302 S HA 0.000 4.472 4.470 0.003 0.000 0.327 302 S CA 0.000 58.261 58.200 0.102 0.000 1.107 302 S CB 0.000 63.253 63.200 0.088 0.000 0.593 302 S HN 0.000 nan 8.310 nan 0.000 0.517