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 1n8j_1_J DATA FIRST_RESID 1 DATA SEQUENCE SLINTKIKPF KNQAFKNGEF IEVTEKDTEG RWSVFFFYPA DFTFVSPTEL DATA SEQUENCE GDVADHYEEL QKLGVDVYSV STDTHFTHKA WHSSSETIAK IKYAMIGDPT DATA SEQUENCE GALTRNFDNM REDEGLADRA TFVVDPQGII QAIEVTAEGI GRDASDLLRK DATA SEQUENCE IKAAQYVAAH PGEVCPAKWK EGEATLAPSL DLVGKI 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.626 174.600 0.043 0.000 1.055 1 S CA 0.000 58.223 58.200 0.039 0.000 1.107 1 S CB 0.000 63.229 63.200 0.049 0.000 0.593 2 L N 0.638 121.912 121.223 0.085 0.000 2.607 2 L HA 0.472 4.812 4.340 -0.000 0.000 0.228 2 L C 0.580 177.503 176.870 0.089 0.000 1.123 2 L CA -0.134 54.747 54.840 0.069 0.000 0.890 2 L CB -0.092 42.018 42.059 0.085 0.000 1.103 2 L HN 0.591 nan 8.230 nan 0.000 0.468 3 I N 1.185 121.811 120.570 0.093 0.000 2.880 3 I HA -0.175 3.995 4.170 -0.000 0.000 0.296 3 I C 1.439 177.592 176.117 0.060 0.000 1.220 3 I CA 0.841 62.195 61.300 0.089 0.000 1.435 3 I CB -0.189 37.851 38.000 0.067 0.000 1.339 3 I HN 0.386 nan 8.210 nan 0.000 0.583 4 N N 2.644 121.383 118.700 0.065 0.000 2.753 4 N HA -0.213 4.527 4.740 -0.000 0.000 0.251 4 N C -0.419 175.100 175.510 0.015 0.000 1.097 4 N CA 0.795 53.869 53.050 0.039 0.000 0.786 4 N CB -0.671 37.834 38.487 0.030 0.000 1.137 4 N HN 0.912 nan 8.380 nan 0.000 0.566 5 T N -2.148 112.411 114.554 0.008 0.000 2.950 5 T HA 0.467 4.817 4.350 -0.000 0.000 0.288 5 T C -0.170 174.500 174.700 -0.049 0.000 1.035 5 T CA -0.854 61.227 62.100 -0.031 0.000 1.028 5 T CB 2.552 71.387 68.868 -0.056 0.000 1.109 5 T HN 0.282 nan 8.240 nan 0.000 0.514 6 K N 1.516 121.873 120.400 -0.072 0.000 2.143 6 K HA 0.479 4.799 4.320 -0.000 0.000 0.272 6 K C 0.459 176.972 176.600 -0.144 0.000 1.001 6 K CA -1.073 55.167 56.287 -0.080 0.000 0.915 6 K CB 0.456 32.918 32.500 -0.063 0.000 1.047 6 K HN 0.731 nan 8.250 nan 0.000 0.458 7 I N 0.632 121.113 120.570 -0.148 0.000 2.836 7 I HA 0.121 4.291 4.170 -0.000 0.000 0.285 7 I C -0.201 175.811 176.117 -0.175 0.000 1.174 7 I CA -0.382 60.755 61.300 -0.271 0.000 1.405 7 I CB 0.547 38.439 38.000 -0.181 0.000 1.385 7 I HN 0.402 nan 8.210 nan 0.000 0.594 8 K N 4.167 124.430 120.400 -0.229 0.000 2.098 8 K HA 0.448 4.768 4.320 -0.000 0.000 0.257 8 K C -2.347 174.280 176.600 0.045 0.000 0.999 8 K CA -1.476 54.750 56.287 -0.103 0.000 0.924 8 K CB 0.212 32.630 32.500 -0.137 0.000 1.028 8 K HN 0.411 nan 8.250 nan 0.000 0.466 9 P HA 0.062 nan 4.420 nan 0.000 0.269 9 P C -0.987 176.404 177.300 0.151 0.000 1.215 9 P CA 0.055 63.169 63.100 0.024 0.000 0.780 9 P CB 0.283 31.963 31.700 -0.033 0.000 0.898 10 F N -1.518 118.421 119.950 -0.019 0.000 2.741 10 F HA 0.714 5.241 4.527 -0.000 0.000 0.311 10 F C -1.454 174.346 175.800 0.000 0.000 1.149 10 F CA -1.157 56.842 58.000 -0.002 0.000 0.930 10 F CB 1.837 40.852 39.000 0.025 0.000 1.312 10 F HN 0.119 nan 8.300 nan 0.000 0.450 11 K N 2.372 122.876 120.400 0.173 0.000 2.656 11 K HA 0.531 4.851 4.320 -0.000 0.000 0.253 11 K C -2.221 174.472 176.600 0.156 0.000 1.002 11 K CA -0.462 55.854 56.287 0.048 0.000 0.880 11 K CB 1.342 33.829 32.500 -0.021 0.000 1.232 11 K HN 0.930 nan 8.250 nan 0.000 0.456 12 N N 1.372 120.186 118.700 0.190 0.000 2.455 12 N HA 0.316 5.056 4.740 -0.000 0.000 0.278 12 N C -1.581 173.941 175.510 0.021 0.000 1.291 12 N CA -0.815 52.308 53.050 0.122 0.000 0.780 12 N CB 1.686 40.286 38.487 0.189 0.000 1.520 12 N HN 0.360 nan 8.380 nan 0.000 0.486 13 Q N 0.601 120.336 119.800 -0.109 0.000 2.230 13 Q HA 0.784 5.124 4.340 -0.000 0.000 0.248 13 Q C -0.883 175.048 176.000 -0.115 0.000 0.915 13 Q CA -0.548 55.076 55.803 -0.298 0.000 0.900 13 Q CB 1.765 29.942 28.738 -0.935 0.000 1.229 13 Q HN 0.687 nan 8.270 nan 0.000 0.439 14 A N 1.658 124.483 122.820 0.008 0.000 2.556 14 A HA 0.720 5.040 4.320 -0.000 0.000 0.294 14 A C -1.782 176.039 177.584 0.396 0.000 1.091 14 A CA -0.660 51.515 52.037 0.230 0.000 0.704 14 A CB 1.341 20.465 19.000 0.207 0.000 1.300 14 A HN 0.561 nan 8.150 nan 0.000 0.406 15 F N 1.115 121.254 119.950 0.314 0.000 2.427 15 F HA 0.723 5.250 4.527 -0.000 0.000 0.346 15 F C -0.074 175.750 175.800 0.041 0.000 1.120 15 F CA -0.334 57.833 58.000 0.279 0.000 1.033 15 F CB 1.263 40.453 39.000 0.317 0.000 1.126 15 F HN 0.526 nan 8.300 nan 0.000 0.462 16 K N 5.547 125.466 120.400 -0.802 0.000 2.615 16 K HA 0.239 4.559 4.320 -0.000 0.000 0.249 16 K C -0.919 175.196 176.600 -0.808 0.000 0.977 16 K CA -0.585 55.287 56.287 -0.691 0.000 0.833 16 K CB 0.693 33.023 32.500 -0.283 0.000 1.208 16 K HN 0.793 nan 8.250 nan 0.000 0.443 17 N N 2.999 121.207 118.700 -0.820 0.000 2.669 17 N HA -0.219 4.521 4.740 -0.000 0.000 0.266 17 N C 0.488 175.727 175.510 -0.452 0.000 1.024 17 N CA 1.669 54.418 53.050 -0.501 0.000 0.766 17 N CB -0.985 37.338 38.487 -0.273 0.000 0.898 17 N HN 1.134 nan 8.380 nan 0.000 0.548 18 G N -0.566 107.890 108.800 -0.574 0.000 2.168 18 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.263 18 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.263 18 G C -0.097 174.655 174.900 -0.247 0.000 0.977 18 G CA 1.145 46.137 45.100 -0.181 0.000 0.659 18 G HN 0.905 nan 8.290 nan 0.000 0.533 19 E N -1.057 118.855 120.200 -0.479 0.000 2.408 19 E HA 0.718 5.068 4.350 -0.000 0.000 0.275 19 E C -1.195 175.254 176.600 -0.251 0.000 0.935 19 E CA -1.465 54.743 56.400 -0.321 0.000 0.775 19 E CB 1.087 30.688 29.700 -0.165 0.000 1.277 19 E HN -0.001 nan 8.360 nan 0.000 0.455 20 F N 1.764 121.770 119.950 0.093 0.000 2.411 20 F HA 0.471 4.998 4.527 -0.000 0.000 0.350 20 F C 0.395 176.211 175.800 0.028 0.000 1.114 20 F CA -0.950 57.118 58.000 0.114 0.000 1.135 20 F CB 0.772 39.886 39.000 0.190 0.000 1.120 20 F HN 0.457 nan 8.300 nan 0.000 0.495 21 I N -0.896 119.796 120.570 0.203 0.000 3.145 21 I HA 0.703 4.873 4.170 -0.000 0.000 0.313 21 I C -1.141 175.007 176.117 0.053 0.000 1.122 21 I CA -1.162 60.195 61.300 0.096 0.000 0.987 21 I CB 2.446 40.482 38.000 0.060 0.000 1.236 21 I HN 0.478 nan 8.210 nan 0.000 0.453 22 E N 1.975 122.194 120.200 0.032 0.000 2.171 22 E HA 0.632 4.982 4.350 -0.000 0.000 0.271 22 E C -1.792 174.827 176.600 0.031 0.000 0.916 22 E CA -0.742 55.663 56.400 0.009 0.000 0.774 22 E CB 2.109 31.802 29.700 -0.012 0.000 1.128 22 E HN 0.555 nan 8.360 nan 0.000 0.403 23 V N 3.936 123.885 119.914 0.057 0.000 2.555 23 V HA 0.532 4.652 4.120 -0.000 0.000 0.302 23 V C 0.133 176.187 176.094 -0.067 0.000 1.038 23 V CA -0.387 61.950 62.300 0.063 0.000 0.887 23 V CB 1.592 33.519 31.823 0.173 0.000 0.991 23 V HN 0.938 nan 8.190 nan 0.000 0.434 24 T N -0.199 114.160 114.554 -0.326 0.000 2.864 24 T HA 0.389 4.739 4.350 -0.000 0.000 0.289 24 T C 0.825 174.911 174.700 -1.024 0.000 1.082 24 T CA -0.208 61.404 62.100 -0.815 0.000 1.009 24 T CB 1.915 70.531 68.868 -0.420 0.000 1.234 24 T HN 0.638 nan 8.240 nan 0.000 0.526 25 E N 0.831 120.347 120.200 -1.141 0.000 2.265 25 E HA -0.165 4.185 4.350 -0.000 0.000 0.196 25 E C 1.328 177.817 176.600 -0.185 0.000 0.996 25 E CA 1.157 57.272 56.400 -0.474 0.000 0.832 25 E CB -0.425 29.142 29.700 -0.222 0.000 0.756 25 E HN 0.636 nan 8.360 nan 0.000 0.491 26 K N 1.180 121.459 120.400 -0.202 0.000 2.147 26 K HA -0.085 4.235 4.320 -0.000 0.000 0.205 26 K C 1.797 178.372 176.600 -0.042 0.000 1.049 26 K CA 1.436 57.665 56.287 -0.096 0.000 0.936 26 K CB -0.120 32.325 32.500 -0.092 0.000 0.722 26 K HN 0.231 nan 8.250 nan 0.000 0.446 27 D N -0.542 119.828 120.400 -0.051 0.000 2.219 27 D HA -0.112 4.528 4.640 -0.000 0.000 0.205 27 D C 1.592 177.962 176.300 0.116 0.000 0.970 27 D CA 1.757 55.783 54.000 0.042 0.000 0.851 27 D CB 0.125 40.960 40.800 0.059 0.000 0.943 27 D HN 0.438 nan 8.370 nan 0.000 0.488 28 T N -1.752 112.867 114.554 0.108 0.000 3.054 28 T HA 0.017 4.367 4.350 -0.000 0.000 0.259 28 T C 0.823 175.589 174.700 0.110 0.000 1.092 28 T CA -0.125 62.084 62.100 0.181 0.000 1.121 28 T CB 0.021 69.059 68.868 0.284 0.000 0.912 28 T HN -0.044 nan 8.240 nan 0.000 0.489 29 E N 1.306 121.540 120.200 0.056 0.000 2.493 29 E HA 0.378 4.728 4.350 -0.000 0.000 0.255 29 E C 1.204 177.813 176.600 0.014 0.000 0.999 29 E CA 0.699 57.109 56.400 0.017 0.000 0.934 29 E CB 0.009 29.707 29.700 -0.004 0.000 0.940 29 E HN 0.579 nan 8.360 nan 0.000 0.473 30 G N 3.501 112.293 108.800 -0.013 0.000 2.195 30 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.246 30 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.246 30 G C 0.254 175.159 174.900 0.009 0.000 0.984 30 G CA -0.160 44.934 45.100 -0.010 0.000 0.633 30 G HN 0.453 nan 8.290 nan 0.000 0.525 31 R N -1.389 119.126 120.500 0.026 0.000 2.892 31 R HA 0.561 4.901 4.340 -0.000 0.000 0.265 31 R C -0.920 175.424 176.300 0.072 0.000 1.025 31 R CA -0.859 55.297 56.100 0.094 0.000 0.982 31 R CB 1.076 31.463 30.300 0.145 0.000 1.185 31 R HN 0.104 nan 8.270 nan 0.000 0.484 32 W N 0.434 121.792 121.300 0.097 0.000 2.316 32 W HA 0.309 4.969 4.660 -0.000 0.000 0.321 32 W C -0.064 176.538 176.519 0.138 0.000 1.203 32 W CA 0.310 57.724 57.345 0.115 0.000 1.214 32 W CB 1.498 31.009 29.460 0.085 0.000 1.169 32 W HN 0.320 nan 8.180 nan 0.000 0.561 33 S N 1.234 117.177 115.700 0.405 0.000 2.549 33 S HA 0.675 5.145 4.470 -0.000 0.000 0.280 33 S C -1.287 173.511 174.600 0.331 0.000 1.109 33 S CA -0.892 57.506 58.200 0.331 0.000 0.905 33 S CB 1.806 65.237 63.200 0.384 0.000 1.081 33 S HN 0.132 nan 8.310 nan 0.000 0.477 34 V N 2.698 122.710 119.914 0.164 0.000 2.444 34 V HA 0.501 4.621 4.120 -0.000 0.000 0.294 34 V C -1.434 174.692 176.094 0.055 0.000 1.022 34 V CA -0.519 61.897 62.300 0.193 0.000 0.850 34 V CB 0.932 32.821 31.823 0.110 0.000 0.992 34 V HN 0.828 nan 8.190 nan 0.000 0.426 35 F N 4.910 124.969 119.950 0.181 0.000 2.361 35 F HA 0.494 5.021 4.527 -0.000 0.000 0.364 35 F C -0.241 175.571 175.800 0.019 0.000 1.120 35 F CA -0.474 57.499 58.000 -0.045 0.000 1.102 35 F CB 1.211 39.986 39.000 -0.375 0.000 1.183 35 F HN 0.416 nan 8.300 nan 0.000 0.476 36 F N 5.327 125.205 119.950 -0.119 0.000 2.308 36 F HA 0.479 5.006 4.527 -0.000 0.000 0.370 36 F C -0.966 174.821 175.800 -0.021 0.000 1.100 36 F CA -1.015 56.974 58.000 -0.018 0.000 1.108 36 F CB 0.108 39.055 39.000 -0.089 0.000 1.293 36 F HN 0.176 nan 8.300 nan 0.000 0.478 37 F N 5.678 125.613 119.950 -0.025 0.000 2.394 37 F HA 0.418 4.945 4.527 -0.000 0.000 0.340 37 F C -0.369 175.484 175.800 0.088 0.000 1.105 37 F CA -0.504 57.527 58.000 0.052 0.000 1.124 37 F CB 0.751 39.752 39.000 0.001 0.000 1.145 37 F HN 0.408 nan 8.300 nan 0.000 0.505 38 Y N 1.206 121.625 120.300 0.199 0.000 2.588 38 Y HA 0.548 5.098 4.550 -0.000 0.000 0.343 38 Y C -2.703 173.293 175.900 0.160 0.000 1.065 38 Y CA -2.812 55.384 58.100 0.160 0.000 1.038 38 Y CB 0.977 39.571 38.460 0.223 0.000 1.297 38 Y HN 0.219 nan 8.280 nan 0.000 0.467 39 P HA 0.034 nan 4.420 nan 0.000 0.213 39 P C -0.386 176.888 177.300 -0.044 0.000 1.170 39 P CA 2.432 65.555 63.100 0.039 0.000 0.898 39 P CB 0.203 31.957 31.700 0.089 0.000 0.787 40 A N -1.980 120.866 122.820 0.043 0.000 2.608 40 A HA 0.446 4.766 4.320 -0.000 0.000 0.292 40 A C -1.443 176.129 177.584 -0.021 0.000 1.066 40 A CA -0.633 51.390 52.037 -0.025 0.000 0.676 40 A CB 0.385 19.358 19.000 -0.045 0.000 1.277 40 A HN -0.160 nan 8.150 nan 0.000 0.413 41 D N -0.214 120.057 120.400 -0.216 0.000 2.361 41 D HA 0.506 5.146 4.640 -0.000 0.000 0.239 41 D C 0.274 175.905 176.300 -1.114 0.000 1.200 41 D CA 0.533 53.874 54.000 -1.099 0.000 0.915 41 D CB -0.193 40.038 40.800 -0.949 0.000 1.170 41 D HN 0.551 nan 8.370 nan 0.000 0.444 42 F N -2.113 116.684 119.950 -1.922 0.000 3.091 42 F HA -0.283 4.244 4.527 -0.000 0.000 0.288 42 F C 1.171 176.640 175.800 -0.552 0.000 0.907 42 F CA 0.582 58.050 58.000 -0.887 0.000 1.028 42 F CB -2.259 36.399 39.000 -0.571 0.000 1.022 42 F HN 0.293 nan 8.300 nan 0.000 0.665 43 T N -3.568 110.734 114.554 -0.419 0.000 2.765 43 T HA 0.729 5.079 4.350 -0.000 0.000 0.251 43 T C 0.782 175.041 174.700 -0.735 0.000 1.027 43 T CA 0.171 61.793 62.100 -0.797 0.000 1.030 43 T CB 0.631 69.204 68.868 -0.491 0.000 1.935 43 T HN -0.070 nan 8.240 nan 0.000 0.563 44 F N -0.910 119.142 119.950 0.170 0.000 2.539 44 F HA 0.372 4.899 4.527 -0.000 0.000 0.277 44 F C 2.576 178.469 175.800 0.155 0.000 0.925 44 F CA -0.356 57.737 58.000 0.155 0.000 1.193 44 F CB -1.016 38.052 39.000 0.113 0.000 1.128 44 F HN 0.212 nan 8.300 nan 0.000 0.740 45 V N -0.004 120.106 119.914 0.326 0.000 2.307 45 V HA -0.222 3.898 4.120 -0.000 0.000 0.245 45 V C 2.355 178.575 176.094 0.210 0.000 1.045 45 V CA 2.235 64.677 62.300 0.237 0.000 1.024 45 V CB -0.960 30.991 31.823 0.214 0.000 0.651 45 V HN 0.337 nan 8.190 nan 0.000 0.449 46 S N 0.157 115.994 115.700 0.229 0.000 2.368 46 S HA -0.192 4.278 4.470 -0.000 0.000 0.226 46 S C 0.037 174.732 174.600 0.158 0.000 1.044 46 S CA 2.391 60.734 58.200 0.238 0.000 1.062 46 S CB -1.539 61.864 63.200 0.339 0.000 0.931 46 S HN 0.490 nan 8.310 nan 0.000 0.440 47 P HA -0.166 nan 4.420 nan 0.000 0.215 47 P C 1.990 179.280 177.300 -0.017 0.000 1.163 47 P CA 2.161 65.291 63.100 0.051 0.000 0.894 47 P CB -0.523 31.274 31.700 0.161 0.000 0.791 48 T N -3.098 111.490 114.554 0.057 0.000 2.881 48 T HA -0.157 4.193 4.350 -0.000 0.000 0.270 48 T C 1.643 176.364 174.700 0.034 0.000 1.068 48 T CA 1.261 63.387 62.100 0.042 0.000 1.131 48 T CB -0.812 68.104 68.868 0.079 0.000 0.871 48 T HN 0.227 nan 8.240 nan 0.000 0.479 49 E N 0.929 121.171 120.200 0.070 0.000 2.033 49 E HA 0.086 4.436 4.350 -0.000 0.000 0.189 49 E C 2.302 178.845 176.600 -0.095 0.000 0.979 49 E CA 0.933 57.390 56.400 0.095 0.000 0.802 49 E CB -0.253 29.641 29.700 0.324 0.000 0.763 49 E HN 0.455 nan 8.360 nan 0.000 0.449 50 L N 0.593 121.738 121.223 -0.131 0.000 2.083 50 L HA -0.118 4.222 4.340 -0.000 0.000 0.209 50 L C 2.555 179.328 176.870 -0.163 0.000 1.083 50 L CA 1.230 55.932 54.840 -0.229 0.000 0.752 50 L CB -0.644 41.244 42.059 -0.285 0.000 0.899 50 L HN 0.239 nan 8.230 nan 0.000 0.433 51 G N -0.515 108.194 108.800 -0.152 0.000 2.402 51 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.216 51 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.216 51 G C 1.251 176.118 174.900 -0.056 0.000 1.162 51 G CA 0.846 45.873 45.100 -0.120 0.000 0.777 51 G HN 0.329 nan 8.290 nan 0.000 0.539 52 D N 0.321 120.700 120.400 -0.036 0.000 2.149 52 D HA -0.115 4.525 4.640 -0.000 0.000 0.198 52 D C 2.591 178.928 176.300 0.062 0.000 0.990 52 D CA 0.889 54.907 54.000 0.031 0.000 0.839 52 D CB -0.238 40.578 40.800 0.027 0.000 0.948 52 D HN 0.171 nan 8.370 nan 0.000 0.460 53 V N 0.724 120.586 119.914 -0.088 0.000 2.358 53 V HA -0.165 3.955 4.120 -0.000 0.000 0.246 53 V C 2.639 178.785 176.094 0.086 0.000 1.047 53 V CA 1.661 63.890 62.300 -0.119 0.000 1.035 53 V CB -0.880 30.662 31.823 -0.469 0.000 0.658 53 V HN 0.310 nan 8.190 nan 0.000 0.452 54 A N -0.116 122.766 122.820 0.103 0.000 1.940 54 A HA -0.262 4.058 4.320 -0.000 0.000 0.219 54 A C 1.932 179.568 177.584 0.087 0.000 1.176 54 A CA 1.998 54.087 52.037 0.087 0.000 0.631 54 A CB -0.597 18.347 19.000 -0.093 0.000 0.814 54 A HN 0.545 nan 8.150 nan 0.000 0.446 55 D N -0.994 119.436 120.400 0.051 0.000 2.263 55 D HA -0.097 4.543 4.640 -0.000 0.000 0.208 55 D C 1.173 177.427 176.300 -0.076 0.000 0.971 55 D CA 1.005 54.993 54.000 -0.020 0.000 0.867 55 D CB -0.301 40.469 40.800 -0.050 0.000 0.929 55 D HN 0.666 nan 8.370 nan 0.000 0.492 56 H N -1.526 117.562 119.070 0.030 0.000 2.652 56 H HA 0.008 4.564 4.556 -0.000 0.000 0.274 56 H C 1.163 176.529 175.328 0.063 0.000 1.021 56 H CA -0.228 55.834 56.048 0.023 0.000 1.187 56 H CB 0.470 30.229 29.762 -0.005 0.000 1.505 56 H HN 0.112 nan 8.280 nan 0.000 0.530 57 Y N 2.571 122.906 120.300 0.058 0.000 2.165 57 Y HA -0.228 4.322 4.550 -0.000 0.000 0.286 57 Y C 2.327 178.230 175.900 0.004 0.000 1.155 57 Y CA 1.395 59.514 58.100 0.032 0.000 1.164 57 Y CB 0.120 38.621 38.460 0.067 0.000 0.978 57 Y HN 0.067 nan 8.280 nan 0.000 0.513 58 E N 0.316 120.492 120.200 -0.040 0.000 2.058 58 E HA -0.278 4.072 4.350 -0.000 0.000 0.194 58 E C 2.216 178.735 176.600 -0.134 0.000 0.997 58 E CA 1.622 57.944 56.400 -0.129 0.000 0.801 58 E CB -0.350 29.313 29.700 -0.062 0.000 0.746 58 E HN 0.703 nan 8.360 nan 0.000 0.450 59 E N 0.477 120.636 120.200 -0.067 0.000 2.051 59 E HA -0.175 4.175 4.350 -0.000 0.000 0.192 59 E C 2.439 178.996 176.600 -0.071 0.000 0.991 59 E CA 0.858 57.230 56.400 -0.046 0.000 0.799 59 E CB -0.126 29.582 29.700 0.013 0.000 0.748 59 E HN 0.145 nan 8.360 nan 0.000 0.449 60 L N 0.718 121.899 121.223 -0.070 0.000 2.042 60 L HA -0.259 4.081 4.340 -0.000 0.000 0.210 60 L C 2.876 179.646 176.870 -0.167 0.000 1.076 60 L CA 1.230 56.014 54.840 -0.092 0.000 0.749 60 L CB -0.437 41.595 42.059 -0.045 0.000 0.893 60 L HN 0.243 nan 8.230 nan 0.000 0.432 61 Q N -0.077 119.535 119.800 -0.313 0.000 2.124 61 Q HA -0.244 4.096 4.340 -0.000 0.000 0.202 61 Q C 2.184 178.086 176.000 -0.163 0.000 0.977 61 Q CA 1.390 57.005 55.803 -0.313 0.000 0.850 61 Q CB -0.237 28.212 28.738 -0.482 0.000 0.901 61 Q HN 0.461 nan 8.270 nan 0.000 0.429 62 K N 0.722 121.041 120.400 -0.136 0.000 2.147 62 K HA -0.083 4.237 4.320 -0.000 0.000 0.205 62 K C 1.775 178.339 176.600 -0.060 0.000 1.049 62 K CA 0.690 56.927 56.287 -0.082 0.000 0.936 62 K CB 0.000 32.459 32.500 -0.068 0.000 0.722 62 K HN 0.156 nan 8.250 nan 0.000 0.446 63 L N 0.146 121.327 121.223 -0.070 0.000 2.599 63 L HA 0.104 4.444 4.340 -0.000 0.000 0.230 63 L C 0.891 177.732 176.870 -0.048 0.000 1.141 63 L CA 0.435 55.233 54.840 -0.071 0.000 0.877 63 L CB -0.021 41.977 42.059 -0.101 0.000 1.009 63 L HN 0.506 nan 8.230 nan 0.000 0.447 64 G N 0.547 109.335 108.800 -0.020 0.000 2.176 64 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.252 64 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.252 64 G C -0.044 174.920 174.900 0.107 0.000 1.024 64 G CA 0.084 45.213 45.100 0.048 0.000 0.755 64 G HN 0.140 nan 8.290 nan 0.000 0.507 65 V N 0.890 120.827 119.914 0.039 0.000 2.370 65 V HA 0.464 4.584 4.120 -0.000 0.000 0.283 65 V C -0.086 176.021 176.094 0.021 0.000 1.023 65 V CA -1.106 61.249 62.300 0.091 0.000 0.857 65 V CB 1.714 33.565 31.823 0.046 0.000 0.985 65 V HN 0.260 nan 8.190 nan 0.000 0.443 66 D N 2.800 123.222 120.400 0.038 0.000 2.294 66 D HA 0.579 5.219 4.640 -0.000 0.000 0.250 66 D C -0.539 175.616 176.300 -0.242 0.000 1.058 66 D CA -0.130 53.809 54.000 -0.101 0.000 0.950 66 D CB 2.513 43.217 40.800 -0.160 0.000 1.158 66 D HN 0.264 nan 8.370 nan 0.000 0.453 67 V N 1.799 121.455 119.914 -0.429 0.000 2.588 67 V HA 0.328 4.448 4.120 -0.000 0.000 0.304 67 V C -1.219 174.350 176.094 -0.876 0.000 1.042 67 V CA -0.708 61.237 62.300 -0.591 0.000 0.877 67 V CB 1.301 32.690 31.823 -0.723 0.000 0.996 67 V HN 0.401 nan 8.190 nan 0.000 0.425 68 Y N 2.207 122.256 120.300 -0.419 0.000 2.327 68 Y HA 0.508 5.058 4.550 -0.000 0.000 0.325 68 Y C 0.587 176.323 175.900 -0.273 0.000 0.999 68 Y CA -0.670 57.225 58.100 -0.341 0.000 1.195 68 Y CB 2.052 40.198 38.460 -0.523 0.000 1.132 68 Y HN 0.663 nan 8.280 nan 0.000 0.455 69 S N 1.805 117.515 115.700 0.017 0.000 2.586 69 S HA 0.841 5.311 4.470 -0.000 0.000 0.274 69 S C -0.625 174.057 174.600 0.138 0.000 1.281 69 S CA -0.592 57.698 58.200 0.150 0.000 1.035 69 S CB 1.594 64.947 63.200 0.254 0.000 0.962 69 S HN 0.346 nan 8.310 nan 0.000 0.512 70 V N 1.817 121.789 119.914 0.098 0.000 2.808 70 V HA 0.823 4.943 4.120 -0.000 0.000 0.308 70 V C -0.283 175.700 176.094 -0.186 0.000 1.099 70 V CA -0.447 61.794 62.300 -0.098 0.000 0.920 70 V CB 1.660 33.113 31.823 -0.616 0.000 1.014 70 V HN 1.247 nan 8.190 nan 0.000 0.425 71 S N 1.025 116.633 115.700 -0.154 0.000 2.607 71 S HA 0.447 4.917 4.470 -0.000 0.000 0.273 71 S C 0.445 175.021 174.600 -0.040 0.000 1.148 71 S CA 0.124 58.125 58.200 -0.331 0.000 0.833 71 S CB 1.968 64.706 63.200 -0.771 0.000 1.130 71 S HN 1.072 nan 8.310 nan 0.000 0.470 72 T N -1.061 113.466 114.554 -0.045 0.000 3.215 72 T HA 0.172 4.522 4.350 -0.000 0.000 0.254 72 T C 0.069 174.758 174.700 -0.019 0.000 1.149 72 T CA 0.077 62.175 62.100 -0.003 0.000 1.042 72 T CB -0.748 68.120 68.868 0.000 0.000 0.966 72 T HN 0.581 nan 8.240 nan 0.000 0.534 73 D N 2.936 123.309 120.400 -0.044 0.000 2.377 73 D HA 0.237 4.877 4.640 -0.000 0.000 0.245 73 D C 0.902 177.087 176.300 -0.192 0.000 1.196 73 D CA 0.106 54.046 54.000 -0.099 0.000 0.962 73 D CB 1.304 42.038 40.800 -0.109 0.000 1.127 73 D HN 0.451 nan 8.370 nan 0.000 0.471 74 T N -1.926 112.522 114.554 -0.176 0.000 2.824 74 T HA 0.073 4.423 4.350 -0.000 0.000 0.277 74 T C 1.533 176.027 174.700 -0.342 0.000 0.975 74 T CA -0.440 61.574 62.100 -0.143 0.000 0.966 74 T CB 0.653 69.511 68.868 -0.016 0.000 1.054 74 T HN 0.429 nan 8.240 nan 0.000 0.533 75 H N 0.046 118.861 119.070 -0.425 0.000 2.423 75 H HA -0.001 4.555 4.556 -0.000 0.000 0.297 75 H C 1.766 177.004 175.328 -0.151 0.000 1.075 75 H CA 1.030 56.922 56.048 -0.260 0.000 1.342 75 H CB -1.105 28.469 29.762 -0.312 0.000 1.395 75 H HN 0.668 nan 8.280 nan 0.000 0.530 76 F N 1.998 121.625 119.950 -0.538 0.000 2.095 76 F HA -0.186 4.341 4.527 -0.000 0.000 0.298 76 F C 2.785 178.561 175.800 -0.039 0.000 1.104 76 F CA 1.647 59.502 58.000 -0.242 0.000 1.232 76 F CB -0.691 38.128 39.000 -0.302 0.000 0.987 76 F HN 0.117 nan 8.300 nan 0.000 0.475 77 T N -1.647 112.979 114.554 0.121 0.000 2.788 77 T HA -0.210 4.140 4.350 -0.000 0.000 0.268 77 T C 1.517 176.339 174.700 0.203 0.000 1.044 77 T CA 1.744 63.943 62.100 0.165 0.000 1.139 77 T CB -0.610 68.310 68.868 0.088 0.000 0.867 77 T HN 0.444 nan 8.240 nan 0.000 0.454 78 H N 0.475 119.639 119.070 0.157 0.000 2.353 78 H HA 0.005 4.561 4.556 -0.000 0.000 0.300 78 H C 2.549 177.823 175.328 -0.089 0.000 1.090 78 H CA 1.240 57.388 56.048 0.166 0.000 1.327 78 H CB 0.074 29.992 29.762 0.260 0.000 1.383 78 H HN 0.233 nan 8.280 nan 0.000 0.508 79 K N 1.079 121.351 120.400 -0.213 0.000 2.032 79 K HA -0.168 4.152 4.320 -0.000 0.000 0.209 79 K C 2.421 178.867 176.600 -0.255 0.000 1.048 79 K CA 1.208 56.976 56.287 -0.865 0.000 0.927 79 K CB -0.160 32.041 32.500 -0.498 0.000 0.712 79 K HN 0.234 nan 8.250 nan 0.000 0.441 80 A N 0.516 123.368 122.820 0.054 0.000 1.902 80 A HA -0.189 4.131 4.320 -0.000 0.000 0.217 80 A C 1.901 179.675 177.584 0.317 0.000 1.181 80 A CA 1.413 53.572 52.037 0.202 0.000 0.623 80 A CB -1.039 18.145 19.000 0.307 0.000 0.818 80 A HN 0.726 nan 8.150 nan 0.000 0.443 81 W N 0.203 121.513 121.300 0.017 0.000 2.388 81 W HA -0.148 4.512 4.660 -0.000 0.000 0.294 81 W C 2.064 178.534 176.519 -0.082 0.000 1.212 81 W CA 1.547 58.767 57.345 -0.210 0.000 1.271 81 W CB -0.854 28.201 29.460 -0.675 0.000 1.126 81 W HN 0.643 nan 8.180 nan 0.000 0.535 82 H N -0.829 118.190 119.070 -0.085 0.000 2.423 82 H HA -0.040 4.516 4.556 -0.000 0.000 0.297 82 H C 1.822 177.094 175.328 -0.093 0.000 1.075 82 H CA 2.213 58.157 56.048 -0.174 0.000 1.342 82 H CB -0.167 29.544 29.762 -0.085 0.000 1.395 82 H HN -0.113 nan 8.280 nan 0.000 0.530 83 S N -1.163 114.534 115.700 -0.004 0.000 2.634 83 S HA 0.036 4.506 4.470 -0.000 0.000 0.221 83 S C 1.266 175.879 174.600 0.021 0.000 0.952 83 S CA 0.433 58.626 58.200 -0.013 0.000 0.930 83 S CB 0.192 63.415 63.200 0.039 0.000 0.780 83 S HN 0.603 nan 8.310 nan 0.000 0.498 84 S N -0.632 115.100 115.700 0.054 0.000 2.684 84 S HA 0.279 4.749 4.470 -0.000 0.000 0.268 84 S C 0.274 174.927 174.600 0.089 0.000 1.075 84 S CA -0.374 57.897 58.200 0.118 0.000 1.184 84 S CB 0.428 63.789 63.200 0.269 0.000 1.129 84 S HN 0.144 nan 8.310 nan 0.000 0.630 85 S N 0.795 116.482 115.700 -0.022 0.000 2.502 85 S HA 0.431 4.901 4.470 -0.000 0.000 0.304 85 S C 0.594 175.085 174.600 -0.183 0.000 1.097 85 S CA -0.508 57.642 58.200 -0.084 0.000 1.045 85 S CB 1.518 64.604 63.200 -0.190 0.000 1.019 85 S HN 0.339 nan 8.310 nan 0.000 0.481 86 E N 1.987 122.114 120.200 -0.121 0.000 2.110 86 E HA -0.134 4.215 4.350 -0.000 0.000 0.193 86 E C 1.891 178.381 176.600 -0.184 0.000 0.988 86 E CA 1.805 58.123 56.400 -0.138 0.000 0.804 86 E CB -0.166 29.485 29.700 -0.081 0.000 0.745 86 E HN 0.917 nan 8.360 nan 0.000 0.458 87 T N 0.071 114.511 114.554 -0.191 0.000 2.770 87 T HA -0.077 4.273 4.350 -0.000 0.000 0.263 87 T C 1.985 176.489 174.700 -0.328 0.000 1.039 87 T CA 0.526 62.496 62.100 -0.217 0.000 1.142 87 T CB -0.146 68.614 68.868 -0.180 0.000 0.868 87 T HN -0.044 nan 8.240 nan 0.000 0.435 88 I N 2.609 122.890 120.570 -0.481 0.000 2.394 88 I HA 0.029 4.199 4.170 -0.000 0.000 0.251 88 I C 3.126 178.993 176.117 -0.417 0.000 1.136 88 I CA 0.888 61.839 61.300 -0.583 0.000 1.425 88 I CB -1.846 35.556 38.000 -0.996 0.000 1.079 88 I HN 0.390 nan 8.210 nan 0.000 0.425 89 A N 2.035 124.542 122.820 -0.521 0.000 1.986 89 A HA -0.224 4.096 4.320 -0.000 0.000 0.220 89 A C 2.112 179.452 177.584 -0.406 0.000 1.171 89 A CA 1.867 53.477 52.037 -0.712 0.000 0.640 89 A CB -0.667 18.076 19.000 -0.429 0.000 0.811 89 A HN 0.633 nan 8.150 nan 0.000 0.451 90 K N -0.419 119.828 120.400 -0.255 0.000 2.505 90 K HA 0.267 4.587 4.320 -0.000 0.000 0.192 90 K C -0.119 176.362 176.600 -0.197 0.000 1.025 90 K CA -0.076 56.108 56.287 -0.171 0.000 1.086 90 K CB -0.266 32.145 32.500 -0.148 0.000 0.840 90 K HN 0.431 nan 8.250 nan 0.000 0.514 91 I N 2.428 122.870 120.570 -0.215 0.000 2.396 91 I HA 0.027 4.197 4.170 -0.000 0.000 0.289 91 I C 0.797 176.596 176.117 -0.530 0.000 1.056 91 I CA -0.054 60.907 61.300 -0.565 0.000 1.365 91 I CB 1.072 38.644 38.000 -0.713 0.000 1.407 91 I HN 0.190 nan 8.210 nan 0.000 0.509 92 K N 5.319 125.296 120.400 -0.706 0.000 2.373 92 K HA 0.097 4.417 4.320 -0.000 0.000 0.200 92 K C -0.263 176.010 176.600 -0.544 0.000 1.054 92 K CA -0.064 55.938 56.287 -0.475 0.000 1.065 92 K CB 0.462 32.849 32.500 -0.189 0.000 0.886 92 K HN 0.529 nan 8.250 nan 0.000 0.546 93 Y N -0.081 119.798 120.300 -0.702 0.000 2.334 93 Y HA 0.581 5.131 4.550 -0.000 0.000 0.325 93 Y C 0.178 175.854 175.900 -0.373 0.000 1.308 93 Y CA -2.170 55.567 58.100 -0.605 0.000 1.389 93 Y CB 0.180 38.156 38.460 -0.807 0.000 1.328 93 Y HN -0.186 nan 8.280 nan 0.000 0.532 94 A N 2.817 125.627 122.820 -0.016 0.000 2.488 94 A HA 0.403 4.723 4.320 -0.000 0.000 0.249 94 A C -0.343 177.329 177.584 0.147 0.000 1.083 94 A CA -0.461 51.603 52.037 0.046 0.000 0.768 94 A CB -0.584 18.515 19.000 0.165 0.000 1.017 94 A HN 0.798 nan 8.150 nan 0.000 0.496 95 M N 3.905 123.574 119.600 0.114 0.000 2.047 95 M HA 0.325 4.805 4.480 -0.000 0.000 0.342 95 M C -0.741 175.701 176.300 0.237 0.000 1.058 95 M CA 0.201 55.557 55.300 0.093 0.000 0.991 95 M CB 0.673 33.252 32.600 -0.036 0.000 1.474 95 M HN 0.537 nan 8.290 nan 0.000 0.419 96 I N 2.025 122.736 120.570 0.235 0.000 2.474 96 I HA 0.327 4.497 4.170 -0.000 0.000 0.287 96 I C 0.924 177.296 176.117 0.426 0.000 1.048 96 I CA -0.281 61.188 61.300 0.282 0.000 1.383 96 I CB 1.263 39.360 38.000 0.162 0.000 1.412 96 I HN 0.681 nan 8.210 nan 0.000 0.531 97 G N 3.084 112.065 108.800 0.302 0.000 2.322 97 G HA2 0.315 4.275 3.960 -0.000 0.000 0.309 97 G HA3 0.315 4.275 3.960 -0.000 0.000 0.309 97 G C -0.718 174.242 174.900 0.101 0.000 1.121 97 G CA -0.124 45.077 45.100 0.168 0.000 0.886 97 G HN 0.674 nan 8.290 nan 0.000 0.447 98 D N 2.562 123.013 120.400 0.084 0.000 2.886 98 D HA 0.277 4.917 4.640 -0.000 0.000 0.355 98 D C -0.975 175.354 176.300 0.049 0.000 1.274 98 D CA -1.658 52.385 54.000 0.072 0.000 0.836 98 D CB 1.267 42.125 40.800 0.096 0.000 1.109 98 D HN 0.186 nan 8.370 nan 0.000 0.488 99 P HA -0.155 nan 4.420 nan 0.000 0.220 99 P C 1.286 178.604 177.300 0.030 0.000 1.148 99 P CA 1.183 64.300 63.100 0.030 0.000 0.803 99 P CB -0.029 31.693 31.700 0.037 0.000 0.782 100 T N -5.087 109.488 114.554 0.035 0.000 3.088 100 T HA 0.236 4.586 4.350 -0.000 0.000 0.259 100 T C 1.708 176.425 174.700 0.027 0.000 1.122 100 T CA 0.905 63.023 62.100 0.030 0.000 1.095 100 T CB -1.092 67.795 68.868 0.032 0.000 0.930 100 T HN 0.246 nan 8.240 nan 0.000 0.508 101 G N 0.838 109.660 108.800 0.035 0.000 2.184 101 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.264 101 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.264 101 G C 1.268 176.188 174.900 0.034 0.000 0.975 101 G CA 0.506 45.627 45.100 0.034 0.000 0.642 101 G HN 1.106 nan 8.290 nan 0.000 0.536 102 A N 0.100 122.943 122.820 0.038 0.000 1.883 102 A HA 0.131 4.451 4.320 -0.000 0.000 0.217 102 A C 2.413 180.024 177.584 0.045 0.000 1.186 102 A CA 1.999 54.056 52.037 0.035 0.000 0.624 102 A CB -0.404 18.623 19.000 0.045 0.000 0.822 102 A HN 0.981 nan 8.150 nan 0.000 0.444 103 L N -0.615 120.652 121.223 0.073 0.000 2.012 103 L HA -0.186 4.154 4.340 -0.000 0.000 0.210 103 L C 2.716 179.687 176.870 0.169 0.000 1.073 103 L CA 2.186 57.075 54.840 0.082 0.000 0.748 103 L CB -0.616 41.458 42.059 0.024 0.000 0.891 103 L HN 0.437 nan 8.230 nan 0.000 0.431 104 T N -0.747 113.894 114.554 0.146 0.000 2.746 104 T HA -0.200 4.150 4.350 -0.000 0.000 0.267 104 T C 1.901 176.533 174.700 -0.112 0.000 1.039 104 T CA 1.220 63.311 62.100 -0.015 0.000 1.142 104 T CB -0.169 68.708 68.868 0.016 0.000 0.866 104 T HN 0.354 nan 8.240 nan 0.000 0.444 105 R N 0.908 121.379 120.500 -0.049 0.000 2.148 105 R HA 0.061 4.401 4.340 -0.000 0.000 0.223 105 R C 2.274 178.514 176.300 -0.099 0.000 1.088 105 R CA 0.748 56.807 56.100 -0.069 0.000 0.985 105 R CB -0.218 30.056 30.300 -0.044 0.000 0.880 105 R HN 0.312 nan 8.270 nan 0.000 0.451 106 N N 0.553 119.197 118.700 -0.093 0.000 2.149 106 N HA -0.144 4.596 4.740 -0.000 0.000 0.188 106 N C 0.970 176.235 175.510 -0.409 0.000 1.019 106 N CA 1.308 54.229 53.050 -0.215 0.000 0.857 106 N CB -0.174 38.186 38.487 -0.212 0.000 0.997 106 N HN 0.150 nan 8.380 nan 0.000 0.426 107 F N 0.495 120.204 119.950 -0.402 0.000 2.692 107 F HA 0.076 4.603 4.527 -0.000 0.000 0.303 107 F C 0.410 175.992 175.800 -0.363 0.000 1.114 107 F CA -0.368 57.276 58.000 -0.593 0.000 1.361 107 F CB -0.194 38.184 39.000 -1.037 0.000 1.063 107 F HN -0.088 nan 8.300 nan 0.000 0.550 108 D N 1.491 121.812 120.400 -0.132 0.000 2.686 108 D HA -0.322 4.318 4.640 -0.000 0.000 0.235 108 D C 0.437 176.704 176.300 -0.055 0.000 1.160 108 D CA 0.751 54.706 54.000 -0.073 0.000 0.645 108 D CB -1.209 39.569 40.800 -0.038 0.000 1.039 108 D HN 0.482 nan 8.370 nan 0.000 0.423 109 N N -0.225 118.391 118.700 -0.141 0.000 2.299 109 N HA 0.076 4.816 4.740 -0.000 0.000 0.246 109 N C -0.256 175.161 175.510 -0.156 0.000 1.254 109 N CA -0.578 52.369 53.050 -0.172 0.000 0.879 109 N CB 0.133 38.387 38.487 -0.389 0.000 1.214 109 N HN 0.170 nan 8.380 nan 0.000 0.510 110 M N 1.780 121.319 119.600 -0.102 0.000 2.180 110 M HA 0.271 4.751 4.480 -0.000 0.000 0.358 110 M C -0.448 175.831 176.300 -0.036 0.000 1.233 110 M CA -0.092 55.170 55.300 -0.063 0.000 1.114 110 M CB 0.536 33.108 32.600 -0.047 0.000 1.594 110 M HN -0.092 nan 8.290 nan 0.000 0.467 111 R N 4.062 124.548 120.500 -0.023 0.000 2.408 111 R HA 0.132 4.472 4.340 -0.000 0.000 0.308 111 R C 0.538 176.833 176.300 -0.008 0.000 1.210 111 R CA -0.468 55.626 56.100 -0.010 0.000 1.115 111 R CB 0.224 30.524 30.300 -0.000 0.000 1.127 111 R HN 0.690 nan 8.270 nan 0.000 0.523 112 E N 1.943 122.137 120.200 -0.010 0.000 2.130 112 E HA -0.228 4.122 4.350 -0.000 0.000 0.196 112 E C 1.137 177.735 176.600 -0.003 0.000 0.998 112 E CA 1.635 58.030 56.400 -0.007 0.000 0.806 112 E CB 0.109 29.804 29.700 -0.008 0.000 0.738 112 E HN 0.649 nan 8.360 nan 0.000 0.459 113 D N 0.041 120.441 120.400 -0.000 0.000 2.312 113 D HA -0.136 4.504 4.640 -0.000 0.000 0.211 113 D C 1.227 177.530 176.300 0.005 0.000 0.964 113 D CA 0.843 54.845 54.000 0.003 0.000 0.877 113 D CB -0.261 40.541 40.800 0.005 0.000 0.924 113 D HN 0.272 nan 8.370 nan 0.000 0.515 114 E N -0.975 119.228 120.200 0.005 0.000 2.465 114 E HA 0.257 4.607 4.350 -0.000 0.000 0.209 114 E C 1.148 177.751 176.600 0.004 0.000 0.951 114 E CA 0.283 56.688 56.400 0.008 0.000 0.997 114 E CB 0.665 30.373 29.700 0.013 0.000 1.025 114 E HN 0.311 nan 8.360 nan 0.000 0.500 115 G N 1.892 110.693 108.800 0.001 0.000 2.153 115 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.252 115 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.252 115 G C 0.031 174.930 174.900 -0.002 0.000 0.994 115 G CA 0.473 45.572 45.100 -0.001 0.000 0.698 115 G HN 0.125 nan 8.290 nan 0.000 0.521 116 L N -0.538 120.684 121.223 -0.002 0.000 2.319 116 L HA 0.857 5.197 4.340 -0.000 0.000 0.267 116 L C 0.749 177.616 176.870 -0.004 0.000 1.011 116 L CA -0.875 53.962 54.840 -0.005 0.000 0.818 116 L CB 1.938 43.996 42.059 -0.000 0.000 1.316 116 L HN 0.230 nan 8.230 nan 0.000 0.432 117 A N 0.532 123.354 122.820 0.002 0.000 2.340 117 A HA 0.338 4.658 4.320 -0.000 0.000 0.268 117 A C -0.390 177.206 177.584 0.019 0.000 1.100 117 A CA -0.501 51.540 52.037 0.006 0.000 0.803 117 A CB 0.216 19.279 19.000 0.105 0.000 1.043 117 A HN 0.735 nan 8.150 nan 0.000 0.488 118 D N 0.276 120.671 120.400 -0.009 0.000 2.398 118 D HA 0.140 4.780 4.640 -0.000 0.000 0.247 118 D C -0.017 176.309 176.300 0.044 0.000 1.227 118 D CA 0.053 54.061 54.000 0.013 0.000 0.980 118 D CB 0.509 41.303 40.800 -0.010 0.000 1.106 118 D HN 0.433 nan 8.370 nan 0.000 0.493 119 R N 0.416 120.936 120.500 0.034 0.000 2.878 119 R HA 0.375 4.715 4.340 -0.000 0.000 0.239 119 R C -0.454 175.810 176.300 -0.059 0.000 1.515 119 R CA -0.186 55.917 56.100 0.006 0.000 1.210 119 R CB 0.174 30.483 30.300 0.014 0.000 1.209 119 R HN 0.231 nan 8.270 nan 0.000 0.610 120 A N 1.579 124.381 122.820 -0.029 0.000 2.365 120 A HA 0.584 4.904 4.320 -0.000 0.000 0.318 120 A C -0.414 177.141 177.584 -0.048 0.000 1.091 120 A CA -0.591 51.405 52.037 -0.069 0.000 0.763 120 A CB 1.800 20.808 19.000 0.013 0.000 1.248 120 A HN 0.346 nan 8.150 nan 0.000 0.442 121 T N 1.771 116.197 114.554 -0.214 0.000 2.807 121 T HA 0.643 4.993 4.350 -0.000 0.000 0.279 121 T C -1.229 173.391 174.700 -0.134 0.000 0.993 121 T CA 0.098 62.158 62.100 -0.068 0.000 0.970 121 T CB 0.335 69.180 68.868 -0.038 0.000 0.950 121 T HN 0.337 nan 8.240 nan 0.000 0.441 122 F N 1.608 121.697 119.950 0.232 0.000 2.493 122 F HA 0.529 5.056 4.527 -0.000 0.000 0.329 122 F C -0.137 175.871 175.800 0.345 0.000 1.126 122 F CA -1.096 57.082 58.000 0.296 0.000 0.937 122 F CB 1.593 40.819 39.000 0.378 0.000 1.146 122 F HN 0.190 nan 8.300 nan 0.000 0.442 123 V N 4.836 125.018 119.914 0.447 0.000 2.350 123 V HA 0.455 4.575 4.120 -0.000 0.000 0.276 123 V C -0.378 175.996 176.094 0.465 0.000 1.028 123 V CA -0.663 61.895 62.300 0.431 0.000 0.860 123 V CB 1.358 33.388 31.823 0.345 0.000 0.990 123 V HN 0.503 nan 8.190 nan 0.000 0.453 124 V N 5.052 125.254 119.914 0.480 0.000 2.417 124 V HA 0.379 4.499 4.120 -0.000 0.000 0.291 124 V C -0.096 176.065 176.094 0.112 0.000 1.024 124 V CA -0.891 61.611 62.300 0.337 0.000 0.861 124 V CB 1.935 34.018 31.823 0.433 0.000 0.985 124 V HN 1.033 nan 8.190 nan 0.000 0.436 125 D N 5.708 125.956 120.400 -0.254 0.000 2.398 125 D HA 0.251 4.891 4.640 -0.000 0.000 0.247 125 D C -2.037 173.851 176.300 -0.686 0.000 1.227 125 D CA -2.055 51.293 54.000 -1.086 0.000 0.980 125 D CB 0.339 40.449 40.800 -1.150 0.000 1.106 125 D HN 0.227 nan 8.370 nan 0.000 0.493 126 P HA -0.091 nan 4.420 nan 0.000 0.226 126 P C 0.405 177.580 177.300 -0.208 0.000 1.146 126 P CA 1.181 64.053 63.100 -0.381 0.000 0.773 126 P CB 0.109 31.615 31.700 -0.323 0.000 0.772 127 Q N -1.804 117.866 119.800 -0.216 0.000 2.247 127 Q HA 0.367 4.707 4.340 -0.000 0.000 0.204 127 Q C 1.344 177.296 176.000 -0.080 0.000 0.872 127 Q CA 0.549 56.281 55.803 -0.120 0.000 0.951 127 Q CB -0.466 28.207 28.738 -0.108 0.000 1.099 127 Q HN 0.151 nan 8.270 nan 0.000 0.501 128 G N 0.106 108.863 108.800 -0.072 0.000 2.143 128 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.249 128 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.249 128 G C -0.031 174.863 174.900 -0.010 0.000 0.981 128 G CA -0.185 44.912 45.100 -0.006 0.000 0.665 128 G HN 0.255 nan 8.290 nan 0.000 0.528 129 I N 1.364 121.909 120.570 -0.042 0.000 2.395 129 I HA 0.343 4.513 4.170 -0.000 0.000 0.289 129 I C 1.186 177.335 176.117 0.054 0.000 1.023 129 I CA -1.275 60.019 61.300 -0.010 0.000 1.350 129 I CB 1.014 38.998 38.000 -0.027 0.000 1.409 129 I HN 0.022 nan 8.210 nan 0.000 0.507 130 I N 6.593 127.222 120.570 0.099 0.000 2.421 130 I HA 0.002 4.172 4.170 -0.000 0.000 0.291 130 I C 1.246 177.473 176.117 0.184 0.000 1.089 130 I CA 0.028 61.450 61.300 0.203 0.000 1.354 130 I CB 0.524 38.672 38.000 0.246 0.000 1.413 130 I HN 0.538 nan 8.210 nan 0.000 0.513 131 Q N 5.277 125.212 119.800 0.226 0.000 2.378 131 Q HA 0.376 4.716 4.340 -0.000 0.000 0.216 131 Q C 0.153 176.264 176.000 0.184 0.000 0.892 131 Q CA 0.172 56.101 55.803 0.209 0.000 0.931 131 Q CB 1.208 30.122 28.738 0.292 0.000 1.086 131 Q HN 0.756 nan 8.270 nan 0.000 0.528 132 A N 0.624 123.560 122.820 0.193 0.000 2.547 132 A HA 0.736 5.056 4.320 -0.000 0.000 0.297 132 A C -1.283 176.342 177.584 0.068 0.000 1.056 132 A CA -0.562 51.548 52.037 0.123 0.000 0.688 132 A CB 1.290 20.364 19.000 0.124 0.000 1.282 132 A HN 0.114 nan 8.150 nan 0.000 0.400 133 I N 0.774 121.326 120.570 -0.030 0.000 2.619 133 I HA 0.520 4.690 4.170 -0.000 0.000 0.292 133 I C -0.532 175.471 176.117 -0.191 0.000 1.100 133 I CA -0.306 60.864 61.300 -0.217 0.000 1.043 133 I CB 2.464 40.310 38.000 -0.255 0.000 1.239 133 I HN 0.823 nan 8.210 nan 0.000 0.420 134 E N 5.146 125.187 120.200 -0.266 0.000 2.246 134 E HA 0.676 5.026 4.350 -0.000 0.000 0.266 134 E C -1.923 174.560 176.600 -0.195 0.000 0.880 134 E CA -0.575 55.728 56.400 -0.163 0.000 0.762 134 E CB 2.496 32.143 29.700 -0.088 0.000 1.180 134 E HN 0.364 nan 8.360 nan 0.000 0.416 135 V N 3.147 122.984 119.914 -0.128 0.000 2.577 135 V HA 0.523 4.643 4.120 -0.000 0.000 0.303 135 V C -0.171 175.893 176.094 -0.050 0.000 1.042 135 V CA -0.707 61.533 62.300 -0.099 0.000 0.872 135 V CB 1.659 33.430 31.823 -0.086 0.000 0.998 135 V HN 0.849 nan 8.190 nan 0.000 0.423 136 T N 1.243 115.777 114.554 -0.033 0.000 2.916 136 T HA 0.880 5.230 4.350 -0.000 0.000 0.292 136 T C 0.080 174.786 174.700 0.010 0.000 1.055 136 T CA -0.264 61.833 62.100 -0.005 0.000 1.009 136 T CB 1.998 70.871 68.868 0.008 0.000 1.118 136 T HN 1.165 nan 8.240 nan 0.000 0.497 137 A N 0.891 123.723 122.820 0.020 0.000 2.429 137 A HA 0.361 4.680 4.320 -0.000 0.000 0.242 137 A C 1.564 179.176 177.584 0.047 0.000 1.088 137 A CA 0.344 52.398 52.037 0.029 0.000 0.784 137 A CB -0.439 18.578 19.000 0.029 0.000 1.038 137 A HN 1.170 nan 8.150 nan 0.000 0.501 138 E N 0.772 121.005 120.200 0.054 0.000 2.086 138 E HA -0.159 4.191 4.350 -0.000 0.000 0.200 138 E C 1.549 178.206 176.600 0.095 0.000 1.012 138 E CA 2.368 58.815 56.400 0.078 0.000 0.812 138 E CB -0.563 29.183 29.700 0.077 0.000 0.743 138 E HN 0.719 nan 8.360 nan 0.000 0.453 139 G N -0.239 108.609 108.800 0.079 0.000 3.181 139 G HA2 0.212 4.172 3.960 -0.000 0.000 0.219 139 G HA3 0.212 4.172 3.960 -0.000 0.000 0.219 139 G C 0.206 175.152 174.900 0.077 0.000 1.182 139 G CA -0.211 44.939 45.100 0.084 0.000 0.791 139 G HN 0.210 nan 8.290 nan 0.000 0.537 140 I N 1.386 121.999 120.570 0.072 0.000 2.382 140 I HA 0.387 4.557 4.170 -0.000 0.000 0.286 140 I C 0.767 176.931 176.117 0.078 0.000 1.002 140 I CA -0.992 60.347 61.300 0.065 0.000 1.135 140 I CB 1.831 39.859 38.000 0.047 0.000 1.288 140 I HN 0.004 nan 8.210 nan 0.000 0.448 141 G N 5.496 114.349 108.800 0.087 0.000 2.503 141 G HA2 0.487 4.447 3.960 -0.000 0.000 0.257 141 G HA3 0.487 4.447 3.960 -0.000 0.000 0.257 141 G C -0.175 174.783 174.900 0.097 0.000 1.214 141 G CA -0.482 44.681 45.100 0.107 0.000 0.839 141 G HN 0.561 nan 8.290 nan 0.000 0.559 142 R N -0.224 120.355 120.500 0.131 0.000 2.553 142 R HA 0.332 4.672 4.340 -0.000 0.000 0.263 142 R C -0.888 175.482 176.300 0.116 0.000 1.066 142 R CA -0.637 55.539 56.100 0.127 0.000 1.135 142 R CB 1.081 31.490 30.300 0.182 0.000 1.148 142 R HN 0.448 nan 8.270 nan 0.000 0.558 143 D N 0.105 120.553 120.400 0.080 0.000 2.425 143 D HA 0.221 4.861 4.640 -0.000 0.000 0.240 143 D C 0.253 176.546 176.300 -0.012 0.000 1.080 143 D CA -0.257 53.766 54.000 0.037 0.000 0.836 143 D CB 1.923 42.738 40.800 0.024 0.000 1.125 143 D HN 0.589 nan 8.370 nan 0.000 0.525 144 A N 2.784 125.553 122.820 -0.085 0.000 2.019 144 A HA -0.169 4.151 4.320 -0.000 0.000 0.219 144 A C 2.041 179.373 177.584 -0.421 0.000 1.164 144 A CA 1.985 53.862 52.037 -0.265 0.000 0.644 144 A CB -0.306 18.456 19.000 -0.396 0.000 0.805 144 A HN 0.598 nan 8.150 nan 0.000 0.449 145 S N 0.255 115.759 115.700 -0.327 0.000 2.383 145 S HA -0.170 4.300 4.470 -0.000 0.000 0.227 145 S C 1.386 175.927 174.600 -0.098 0.000 1.026 145 S CA 1.297 59.373 58.200 -0.206 0.000 0.981 145 S CB -0.466 62.719 63.200 -0.025 0.000 0.818 145 S HN 0.506 nan 8.310 nan 0.000 0.472 146 D N 1.678 122.044 120.400 -0.058 0.000 2.117 146 D HA -0.028 4.612 4.640 -0.000 0.000 0.197 146 D C 1.890 178.183 176.300 -0.012 0.000 0.987 146 D CA 0.881 54.871 54.000 -0.017 0.000 0.829 146 D CB -0.588 40.214 40.800 0.003 0.000 0.961 146 D HN 0.358 nan 8.370 nan 0.000 0.460 147 L N 0.609 121.817 121.223 -0.025 0.000 2.012 147 L HA -0.120 4.220 4.340 -0.000 0.000 0.210 147 L C 2.173 179.035 176.870 -0.015 0.000 1.073 147 L CA 1.408 56.248 54.840 0.000 0.000 0.748 147 L CB -0.638 41.427 42.059 0.011 0.000 0.891 147 L HN 0.015 nan 8.230 nan 0.000 0.431 148 L N -0.731 120.454 121.223 -0.063 0.000 2.079 148 L HA -0.228 4.112 4.340 -0.000 0.000 0.210 148 L C 2.837 179.705 176.870 -0.004 0.000 1.081 148 L CA 1.497 56.312 54.840 -0.042 0.000 0.752 148 L CB -0.441 41.587 42.059 -0.052 0.000 0.896 148 L HN 0.321 nan 8.230 nan 0.000 0.433 149 R N 0.207 120.710 120.500 0.006 0.000 2.096 149 R HA -0.198 4.142 4.340 -0.000 0.000 0.235 149 R C 2.247 178.600 176.300 0.088 0.000 1.127 149 R CA 1.516 57.642 56.100 0.043 0.000 0.968 149 R CB 0.039 30.359 30.300 0.033 0.000 0.861 149 R HN 0.235 nan 8.270 nan 0.000 0.440 150 K N 0.089 120.526 120.400 0.062 0.000 2.097 150 K HA -0.052 4.268 4.320 -0.000 0.000 0.205 150 K C 1.988 178.619 176.600 0.051 0.000 1.050 150 K CA 1.326 57.657 56.287 0.073 0.000 0.938 150 K CB -0.045 32.495 32.500 0.068 0.000 0.718 150 K HN 0.177 nan 8.250 nan 0.000 0.442 151 I N 1.155 121.731 120.570 0.009 0.000 2.226 151 I HA -0.311 3.859 4.170 -0.000 0.000 0.245 151 I C 1.967 177.988 176.117 -0.160 0.000 1.100 151 I CA 1.364 62.605 61.300 -0.098 0.000 1.374 151 I CB -0.164 37.773 38.000 -0.105 0.000 1.057 151 I HN 0.123 nan 8.210 nan 0.000 0.413 152 K N 0.902 121.291 120.400 -0.018 0.000 2.057 152 K HA -0.139 4.181 4.320 -0.000 0.000 0.207 152 K C 2.274 179.002 176.600 0.215 0.000 1.049 152 K CA 1.524 57.868 56.287 0.096 0.000 0.931 152 K CB -0.292 32.316 32.500 0.181 0.000 0.714 152 K HN 0.305 nan 8.250 nan 0.000 0.440 153 A N 1.693 124.647 122.820 0.223 0.000 1.902 153 A HA -0.108 4.212 4.320 -0.000 0.000 0.217 153 A C 2.418 179.988 177.584 -0.024 0.000 1.181 153 A CA 1.813 53.873 52.037 0.037 0.000 0.623 153 A CB -0.707 18.351 19.000 0.097 0.000 0.818 153 A HN 0.329 nan 8.150 nan 0.000 0.443 154 A N -0.713 122.112 122.820 0.007 0.000 1.902 154 A HA -0.228 4.092 4.320 -0.000 0.000 0.217 154 A C 2.134 179.735 177.584 0.029 0.000 1.181 154 A CA 1.700 53.776 52.037 0.064 0.000 0.623 154 A CB -0.590 18.490 19.000 0.134 0.000 0.818 154 A HN 0.657 nan 8.150 nan 0.000 0.443 155 Q N -2.235 117.416 119.800 -0.247 0.000 2.119 155 Q HA -0.183 4.157 4.340 -0.000 0.000 0.201 155 Q C 1.992 178.004 176.000 0.020 0.000 0.972 155 Q CA 1.678 57.345 55.803 -0.227 0.000 0.847 155 Q CB -0.299 28.175 28.738 -0.439 0.000 0.903 155 Q HN 0.846 nan 8.270 nan 0.000 0.433 156 Y N 1.070 121.333 120.300 -0.061 0.000 2.145 156 Y HA -0.246 4.304 4.550 -0.000 0.000 0.286 156 Y C 2.234 178.143 175.900 0.016 0.000 1.145 156 Y CA 1.572 59.674 58.100 0.003 0.000 1.148 156 Y CB -0.106 38.206 38.460 -0.246 0.000 0.981 156 Y HN 0.033 nan 8.280 nan 0.000 0.507 157 V N -1.292 118.691 119.914 0.115 0.000 2.490 157 V HA -0.172 3.948 4.120 -0.000 0.000 0.250 157 V C 2.261 178.371 176.094 0.026 0.000 1.061 157 V CA 1.687 64.030 62.300 0.071 0.000 1.064 157 V CB -1.772 30.086 31.823 0.059 0.000 0.670 157 V HN 0.404 nan 8.190 nan 0.000 0.461 158 A N 0.533 123.396 122.820 0.073 0.000 1.969 158 A HA 0.270 4.590 4.320 -0.000 0.000 0.218 158 A C 2.337 179.887 177.584 -0.058 0.000 1.169 158 A CA 1.814 53.901 52.037 0.083 0.000 0.635 158 A CB -0.747 18.424 19.000 0.286 0.000 0.810 158 A HN 0.981 nan 8.150 nan 0.000 0.445 159 A N -1.762 120.925 122.820 -0.222 0.000 2.178 159 A HA 0.146 4.466 4.320 -0.000 0.000 0.211 159 A C 0.710 177.794 177.584 -0.833 0.000 1.157 159 A CA 0.234 51.965 52.037 -0.511 0.000 0.780 159 A CB -0.138 18.473 19.000 -0.648 0.000 0.828 159 A HN 0.535 nan 8.150 nan 0.000 0.476 160 H N -0.184 118.735 119.070 -0.251 0.000 2.380 160 H HA 0.270 4.826 4.556 -0.000 0.000 0.231 160 H C -2.990 172.271 175.328 -0.112 0.000 1.415 160 H CA -2.202 53.705 56.048 -0.234 0.000 1.433 160 H CB -0.079 29.417 29.762 -0.444 0.000 1.544 160 H HN 0.180 nan 8.280 nan 0.000 0.503 161 P HA 0.034 nan 4.420 nan 0.000 0.266 161 P C 1.188 178.505 177.300 0.028 0.000 1.195 161 P CA 1.306 64.411 63.100 0.009 0.000 0.768 161 P CB 0.715 32.412 31.700 -0.004 0.000 0.838 162 G N 0.844 109.660 108.800 0.027 0.000 2.176 162 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.253 162 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.253 162 G C -0.053 174.869 174.900 0.036 0.000 0.979 162 G CA -0.202 44.915 45.100 0.028 0.000 0.641 162 G HN 0.564 nan 8.290 nan 0.000 0.530 163 E N -0.656 119.574 120.200 0.051 0.000 2.288 163 E HA 0.648 4.998 4.350 -0.000 0.000 0.268 163 E C -0.192 176.436 176.600 0.046 0.000 0.885 163 E CA -0.514 55.925 56.400 0.063 0.000 0.767 163 E CB 2.997 32.769 29.700 0.121 0.000 1.220 163 E HN 0.774 nan 8.360 nan 0.000 0.427 164 V N -1.786 118.131 119.914 0.006 0.000 3.078 164 V HA 0.580 4.700 4.120 -0.000 0.000 0.311 164 V C -0.733 175.273 176.094 -0.148 0.000 1.138 164 V CA -0.983 61.291 62.300 -0.044 0.000 1.007 164 V CB 1.570 33.380 31.823 -0.021 0.000 1.045 164 V HN 0.796 nan 8.190 nan 0.000 0.432 165 C N 4.580 123.742 119.300 -0.230 0.000 2.255 165 C HA 0.681 5.141 4.460 -0.000 0.000 0.326 165 C C -1.349 173.584 174.990 -0.094 0.000 1.258 165 C CA -0.590 58.208 59.018 -0.367 0.000 1.676 165 C CB 0.176 27.532 27.740 -0.640 0.000 2.314 165 C HN 0.931 nan 8.230 nan 0.000 0.509 166 P HA 0.234 nan 4.420 nan 0.000 0.275 166 P C -0.324 177.031 177.300 0.092 0.000 1.270 166 P CA -0.071 63.060 63.100 0.052 0.000 0.791 166 P CB 0.570 32.311 31.700 0.069 0.000 1.089 167 A N 0.299 123.161 122.820 0.070 0.000 2.511 167 A HA 0.102 4.422 4.320 -0.000 0.000 0.242 167 A C 0.707 178.342 177.584 0.085 0.000 1.069 167 A CA 0.274 52.352 52.037 0.069 0.000 0.763 167 A CB -0.849 18.177 19.000 0.044 0.000 1.001 167 A HN 0.609 nan 8.150 nan 0.000 0.498 168 K N -0.547 119.904 120.400 0.085 0.000 3.391 168 K HA -0.189 4.131 4.320 -0.000 0.000 0.307 168 K C -0.315 176.329 176.600 0.075 0.000 1.304 168 K CA 1.199 57.523 56.287 0.061 0.000 0.904 168 K CB -1.917 30.597 32.500 0.024 0.000 1.293 168 K HN 0.793 nan 8.250 nan 0.000 0.470 169 W N 2.511 123.780 121.300 -0.053 0.000 2.223 169 W HA 0.109 4.769 4.660 -0.000 0.000 0.334 169 W C 0.061 176.527 176.519 -0.088 0.000 1.334 169 W CA 0.703 57.996 57.345 -0.085 0.000 1.246 169 W CB 0.506 29.897 29.460 -0.115 0.000 1.184 169 W HN -0.063 nan 8.180 nan 0.000 0.563 170 K N 4.257 123.977 120.400 -1.133 0.000 2.477 170 K HA 0.160 4.480 4.320 -0.000 0.000 0.255 170 K C -0.863 174.643 176.600 -1.823 0.000 0.952 170 K CA -1.103 54.506 56.287 -1.131 0.000 0.826 170 K CB 1.998 34.176 32.500 -0.536 0.000 1.331 170 K HN 0.421 nan 8.250 nan 0.000 0.437 171 E N 0.325 119.745 120.200 -1.299 0.000 2.694 171 E HA -0.043 4.307 4.350 -0.000 0.000 0.250 171 E C 0.768 177.065 176.600 -0.505 0.000 0.963 171 E CA 1.155 57.085 56.400 -0.783 0.000 0.949 171 E CB 0.063 29.610 29.700 -0.256 0.000 0.911 171 E HN 0.892 nan 8.360 nan 0.000 0.500 172 G N 3.074 111.681 108.800 -0.322 0.000 2.213 172 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.226 172 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.226 172 G C 0.169 174.956 174.900 -0.189 0.000 0.992 172 G CA -0.169 44.826 45.100 -0.176 0.000 0.632 172 G HN 0.527 nan 8.290 nan 0.000 0.511 173 E N 0.471 120.453 120.200 -0.362 0.000 2.283 173 E HA 0.620 4.970 4.350 -0.000 0.000 0.267 173 E C 0.765 177.380 176.600 0.026 0.000 1.045 173 E CA -0.180 56.083 56.400 -0.229 0.000 0.884 173 E CB 1.212 30.680 29.700 -0.387 0.000 1.106 173 E HN 0.617 nan 8.360 nan 0.000 0.408 174 A N 1.650 124.504 122.820 0.057 0.000 2.520 174 A HA 0.178 4.498 4.320 -0.000 0.000 0.245 174 A C 0.302 177.989 177.584 0.172 0.000 1.072 174 A CA 0.021 52.118 52.037 0.100 0.000 0.761 174 A CB -0.155 18.877 19.000 0.054 0.000 1.004 174 A HN 0.569 nan 8.150 nan 0.000 0.499 175 T N 0.786 115.404 114.554 0.108 0.000 2.948 175 T HA 0.710 5.060 4.350 -0.000 0.000 0.285 175 T C -0.108 174.603 174.700 0.018 0.000 1.019 175 T CA -0.824 61.281 62.100 0.008 0.000 1.013 175 T CB 0.731 69.534 68.868 -0.108 0.000 1.117 175 T HN 0.433 nan 8.240 nan 0.000 0.533 176 L N 0.815 122.035 121.223 -0.005 0.000 2.360 176 L HA 0.704 5.044 4.340 -0.000 0.000 0.271 176 L C 0.173 177.053 176.870 0.016 0.000 1.057 176 L CA -1.356 53.490 54.840 0.010 0.000 0.803 176 L CB 1.562 43.625 42.059 0.006 0.000 1.207 176 L HN 0.958 nan 8.230 nan 0.000 0.445 177 A N 2.664 125.496 122.820 0.020 0.000 2.586 177 A HA 0.594 4.914 4.320 -0.000 0.000 0.320 177 A C -2.417 175.177 177.584 0.017 0.000 1.281 177 A CA -1.360 50.691 52.037 0.022 0.000 0.775 177 A CB 0.052 19.067 19.000 0.024 0.000 1.122 177 A HN 0.431 nan 8.150 nan 0.000 0.470 178 P HA 0.043 nan 4.420 nan 0.000 0.253 178 P C 0.184 177.492 177.300 0.013 0.000 1.170 178 P CA 0.980 64.088 63.100 0.013 0.000 0.806 178 P CB 0.325 32.033 31.700 0.013 0.000 0.775 179 S N 2.354 118.061 115.700 0.012 0.000 2.671 179 S HA 0.385 4.855 4.470 -0.000 0.000 0.299 179 S C 0.731 175.337 174.600 0.009 0.000 1.116 179 S CA -0.929 57.277 58.200 0.011 0.000 0.912 179 S CB 1.203 64.409 63.200 0.011 0.000 1.130 179 S HN 0.311 nan 8.310 nan 0.000 0.501 180 L N 0.487 121.715 121.223 0.009 0.000 2.093 180 L HA -0.017 4.323 4.340 -0.000 0.000 0.208 180 L C 2.135 179.010 176.870 0.007 0.000 1.085 180 L CA 2.080 56.925 54.840 0.008 0.000 0.755 180 L CB -0.440 41.623 42.059 0.007 0.000 0.904 180 L HN 0.981 nan 8.230 nan 0.000 0.435 181 D N -0.093 120.312 120.400 0.008 0.000 2.178 181 D HA -0.180 4.460 4.640 -0.000 0.000 0.202 181 D C 2.097 178.402 176.300 0.008 0.000 0.974 181 D CA 1.044 55.049 54.000 0.008 0.000 0.841 181 D CB 0.074 40.878 40.800 0.008 0.000 0.953 181 D HN 0.465 nan 8.370 nan 0.000 0.478 182 L N 0.798 122.026 121.223 0.009 0.000 2.465 182 L HA -0.005 4.335 4.340 -0.000 0.000 0.224 182 L C 0.576 177.452 176.870 0.009 0.000 1.145 182 L CA -0.103 54.743 54.840 0.010 0.000 0.834 182 L CB 0.204 42.269 42.059 0.011 0.000 0.944 182 L HN -0.152 nan 8.230 nan 0.000 0.451 183 V N 1.126 121.045 119.914 0.008 0.000 2.458 183 V HA 0.121 4.241 4.120 -0.000 0.000 0.287 183 V C 1.384 177.483 176.094 0.007 0.000 1.009 183 V CA 1.156 63.461 62.300 0.008 0.000 1.091 183 V CB 0.072 31.900 31.823 0.007 0.000 0.960 183 V HN 0.653 nan 8.190 nan 0.000 0.476 184 G N 4.479 113.284 108.800 0.008 0.000 2.253 184 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.251 184 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.251 184 G C 0.989 175.893 174.900 0.007 0.000 0.998 184 G CA 0.552 45.656 45.100 0.007 0.000 0.621 184 G HN 0.628 nan 8.290 nan 0.000 0.524 185 K N -0.087 120.318 120.400 0.008 0.000 2.137 185 K HA 0.320 4.640 4.320 -0.000 0.000 0.202 185 K C 1.684 178.289 176.600 0.009 0.000 1.052 185 K CA 0.409 56.701 56.287 0.008 0.000 0.961 185 K CB 0.141 32.646 32.500 0.008 0.000 0.741 185 K HN 0.520 nan 8.250 nan 0.000 0.452 186 I N 0.000 120.576 120.570 0.010 0.000 2.984 186 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 186 I CA 0.000 61.307 61.300 0.011 0.000 1.566 186 I CB 0.000 38.007 38.000 0.012 0.000 1.214 186 I HN 0.000 nan 8.210 nan 0.000 0.494