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 1ht1_1_V DATA FIRST_RESID 1 DATA SEQUENCE TTIVSVRRNG HVVIAGDGQA TLGNTVMKGN VKKVRRLYND KVIAGFAGGT DATA SEQUENCE ADAFTLFELF ERKLEMHQGH LVKAAVELAK DWRTDRMLRK LEALLAVADE DATA SEQUENCE TASLIITGNG DVVQPENDLI AIGSGGPYAQ AAARALLENT ELSAREIAEK DATA SEQUENCE ALDIAGDICI YTNHFHTIEE LSYK 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.722 174.700 0.037 0.000 1.109 1 T CA 0.000 62.110 62.100 0.016 0.000 1.349 1 T CB 0.000 68.835 68.868 -0.055 0.000 0.612 2 T N 2.261 116.833 114.554 0.030 0.000 3.186 2 T HA 0.499 4.849 4.350 -0.000 0.000 0.320 2 T C -0.726 173.996 174.700 0.036 0.000 0.955 2 T CA -0.471 61.656 62.100 0.045 0.000 1.030 2 T CB 0.303 69.215 68.868 0.074 0.000 1.013 2 T HN 0.701 nan 8.240 nan 0.000 0.454 3 I N 3.311 123.894 120.570 0.022 0.000 2.354 3 I HA 0.603 4.773 4.170 -0.000 0.000 0.292 3 I C -0.395 175.739 176.117 0.028 0.000 0.989 3 I CA -1.054 60.263 61.300 0.027 0.000 1.188 3 I CB 1.652 39.667 38.000 0.025 0.000 1.342 3 I HN 0.286 nan 8.210 nan 0.000 0.457 4 V N 4.256 124.187 119.914 0.029 0.000 2.604 4 V HA 0.516 4.636 4.120 -0.000 0.000 0.305 4 V C -0.270 175.837 176.094 0.021 0.000 1.043 4 V CA -0.617 61.696 62.300 0.021 0.000 0.888 4 V CB 1.792 33.624 31.823 0.014 0.000 0.995 4 V HN 0.745 nan 8.190 nan 0.000 0.429 5 S N 2.840 118.553 115.700 0.023 0.000 2.557 5 S HA 0.866 5.336 4.470 -0.000 0.000 0.291 5 S C -1.099 173.518 174.600 0.028 0.000 1.116 5 S CA -0.373 57.843 58.200 0.027 0.000 0.992 5 S CB 1.607 64.828 63.200 0.034 0.000 1.028 5 S HN 0.573 nan 8.310 nan 0.000 0.484 6 V N 4.658 124.592 119.914 0.033 0.000 2.962 6 V HA 0.700 4.820 4.120 -0.000 0.000 0.313 6 V C -0.328 175.804 176.094 0.064 0.000 1.099 6 V CA -0.922 61.402 62.300 0.040 0.000 0.971 6 V CB 2.217 34.057 31.823 0.029 0.000 1.028 6 V HN 0.867 nan 8.190 nan 0.000 0.430 7 R N 2.752 123.295 120.500 0.072 0.000 2.538 7 R HA 0.756 5.096 4.340 -0.000 0.000 0.292 7 R C -1.113 175.241 176.300 0.090 0.000 1.008 7 R CA -0.704 55.460 56.100 0.106 0.000 0.896 7 R CB 1.733 32.101 30.300 0.112 0.000 1.187 7 R HN 0.875 nan 8.270 nan 0.000 0.440 8 R N 3.992 124.554 120.500 0.102 0.000 2.808 8 R HA 0.113 4.453 4.340 -0.000 0.000 0.254 8 R C -1.416 174.898 176.300 0.022 0.000 1.145 8 R CA -0.458 55.675 56.100 0.054 0.000 1.066 8 R CB 0.757 31.085 30.300 0.047 0.000 1.268 8 R HN 0.871 nan 8.270 nan 0.000 0.447 9 N N 2.709 121.369 118.700 -0.066 0.000 2.663 9 N HA -0.152 4.588 4.740 -0.000 0.000 0.263 9 N C 0.262 175.515 175.510 -0.428 0.000 1.109 9 N CA 1.531 54.471 53.050 -0.183 0.000 0.701 9 N CB -1.235 37.182 38.487 -0.116 0.000 0.879 9 N HN 1.149 nan 8.380 nan 0.000 0.550 10 G N 0.474 108.936 108.800 -0.564 0.000 2.395 10 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.300 10 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.300 10 G C -0.480 173.928 174.900 -0.820 0.000 0.998 10 G CA 0.945 45.323 45.100 -1.204 0.000 1.046 10 G HN 0.918 nan 8.290 nan 0.000 0.513 11 H N -2.198 116.859 119.070 -0.023 0.000 3.029 11 H HA 0.646 5.202 4.556 -0.000 0.000 0.358 11 H C -0.857 174.618 175.328 0.245 0.000 1.129 11 H CA -0.331 55.835 56.048 0.198 0.000 1.230 11 H CB 1.974 31.771 29.762 0.059 0.000 1.827 11 H HN 0.465 nan 8.280 nan 0.000 0.530 12 V N 3.676 123.798 119.914 0.346 0.000 2.808 12 V HA 0.720 4.840 4.120 -0.000 0.000 0.308 12 V C -0.909 175.245 176.094 0.099 0.000 1.099 12 V CA -0.589 61.820 62.300 0.182 0.000 0.920 12 V CB 1.922 33.820 31.823 0.125 0.000 1.014 12 V HN 0.635 nan 8.190 nan 0.000 0.425 13 V N 4.516 124.467 119.914 0.061 0.000 3.141 13 V HA 0.763 4.883 4.120 -0.000 0.000 0.312 13 V C -1.004 175.104 176.094 0.024 0.000 1.157 13 V CA -0.809 61.507 62.300 0.027 0.000 1.041 13 V CB 2.334 34.158 31.823 0.002 0.000 1.071 13 V HN 0.773 nan 8.190 nan 0.000 0.441 14 I N 1.478 122.058 120.570 0.016 0.000 2.548 14 I HA 0.774 4.944 4.170 -0.000 0.000 0.287 14 I C -0.421 175.707 176.117 0.019 0.000 1.103 14 I CA -0.674 60.641 61.300 0.025 0.000 1.049 14 I CB 1.948 39.970 38.000 0.036 0.000 1.232 14 I HN 1.060 nan 8.210 nan 0.000 0.429 15 A N 4.608 127.438 122.820 0.017 0.000 2.375 15 A HA 0.878 5.198 4.320 -0.000 0.000 0.295 15 A C -0.399 177.216 177.584 0.052 0.000 1.066 15 A CA -0.444 51.601 52.037 0.015 0.000 0.722 15 A CB 1.550 20.521 19.000 -0.048 0.000 1.206 15 A HN 0.801 nan 8.150 nan 0.000 0.435 16 G N 1.240 110.094 108.800 0.089 0.000 2.511 16 G HA2 0.630 4.590 3.960 -0.000 0.000 0.318 16 G HA3 0.630 4.590 3.960 -0.000 0.000 0.318 16 G C -0.643 174.358 174.900 0.169 0.000 1.210 16 G CA -0.361 44.800 45.100 0.102 0.000 0.969 16 G HN 0.779 nan 8.290 nan 0.000 0.484 17 D N -1.273 119.207 120.400 0.133 0.000 2.496 17 D HA 0.461 5.101 4.640 -0.000 0.000 0.283 17 D C 0.878 177.288 176.300 0.184 0.000 1.214 17 D CA 0.053 54.127 54.000 0.124 0.000 1.089 17 D CB 1.218 42.036 40.800 0.031 0.000 1.141 17 D HN 0.614 nan 8.370 nan 0.000 0.580 18 G N -1.662 107.246 108.800 0.181 0.000 3.443 18 G HA2 0.007 3.967 3.960 -0.000 0.000 0.252 18 G HA3 0.007 3.967 3.960 -0.000 0.000 0.252 18 G C 0.276 175.148 174.900 -0.046 0.000 1.015 18 G CA -0.255 44.899 45.100 0.090 0.000 0.891 18 G HN 0.481 nan 8.290 nan 0.000 0.510 19 Q N 1.094 120.887 119.800 -0.012 0.000 2.304 19 Q HA 0.594 4.934 4.340 -0.000 0.000 0.260 19 Q C -0.580 175.411 176.000 -0.015 0.000 0.965 19 Q CA -0.276 55.517 55.803 -0.016 0.000 0.898 19 Q CB 1.085 29.831 28.738 0.015 0.000 1.196 19 Q HN 0.159 nan 8.270 nan 0.000 0.402 20 A N 3.649 126.457 122.820 -0.019 0.000 2.330 20 A HA 0.642 4.962 4.320 -0.000 0.000 0.313 20 A C -0.814 176.775 177.584 0.007 0.000 1.124 20 A CA -0.555 51.471 52.037 -0.019 0.000 0.774 20 A CB 1.676 20.658 19.000 -0.030 0.000 1.198 20 A HN 0.744 nan 8.150 nan 0.000 0.465 21 T N 1.636 116.199 114.554 0.015 0.000 2.932 21 T HA 0.736 5.086 4.350 -0.000 0.000 0.289 21 T C -0.750 173.958 174.700 0.014 0.000 1.039 21 T CA -0.514 61.614 62.100 0.048 0.000 1.024 21 T CB 1.485 70.444 68.868 0.151 0.000 1.090 21 T HN 0.739 nan 8.240 nan 0.000 0.496 22 L N 1.228 122.470 121.223 0.032 0.000 2.596 22 L HA 0.527 4.867 4.340 -0.000 0.000 0.265 22 L C 0.608 177.500 176.870 0.037 0.000 0.962 22 L CA 0.185 55.035 54.840 0.017 0.000 0.891 22 L CB 0.375 42.440 42.059 0.009 0.000 1.248 22 L HN 0.960 nan 8.230 nan 0.000 0.410 23 G N 4.265 113.088 108.800 0.038 0.000 2.601 23 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.306 23 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.306 23 G C 0.377 175.334 174.900 0.094 0.000 1.172 23 G CA 0.557 45.689 45.100 0.053 0.000 0.966 23 G HN 0.675 nan 8.290 nan 0.000 0.542 24 N N 1.872 120.614 118.700 0.070 0.000 2.351 24 N HA 0.325 5.065 4.740 -0.000 0.000 0.254 24 N C 0.218 175.756 175.510 0.045 0.000 1.241 24 N CA 1.027 54.117 53.050 0.067 0.000 0.883 24 N CB 1.221 39.731 38.487 0.039 0.000 1.202 24 N HN 1.092 nan 8.380 nan 0.000 0.512 25 T N -3.002 111.582 114.554 0.050 0.000 2.896 25 T HA 0.483 4.833 4.350 -0.000 0.000 0.297 25 T C -0.427 174.294 174.700 0.036 0.000 1.108 25 T CA -0.586 61.533 62.100 0.032 0.000 1.004 25 T CB 1.937 70.817 68.868 0.019 0.000 1.159 25 T HN -0.230 nan 8.240 nan 0.000 0.499 26 V N 4.338 124.265 119.914 0.022 0.000 2.408 26 V HA 0.246 4.366 4.120 -0.000 0.000 0.267 26 V C 1.692 177.787 176.094 0.002 0.000 1.047 26 V CA -0.496 61.813 62.300 0.016 0.000 0.937 26 V CB 0.578 32.404 31.823 0.006 0.000 0.999 26 V HN 1.076 nan 8.190 nan 0.000 0.472 27 M N 4.144 123.744 119.600 0.000 0.000 2.098 27 M HA 0.078 4.558 4.480 -0.000 0.000 0.262 27 M C 0.968 177.255 176.300 -0.023 0.000 1.072 27 M CA 1.830 57.125 55.300 -0.008 0.000 1.133 27 M CB 0.222 32.818 32.600 -0.007 0.000 1.344 27 M HN 0.576 nan 8.290 nan 0.000 0.414 28 K N -1.539 118.840 120.400 -0.036 0.000 2.482 28 K HA 0.431 4.751 4.320 -0.000 0.000 0.257 28 K C -0.061 176.485 176.600 -0.091 0.000 0.969 28 K CA -0.047 56.200 56.287 -0.066 0.000 0.842 28 K CB 1.874 34.331 32.500 -0.072 0.000 1.359 28 K HN 0.157 nan 8.250 nan 0.000 0.441 29 G N 0.756 109.469 108.800 -0.145 0.000 2.759 29 G HA2 -0.009 3.951 3.960 -0.000 0.000 0.208 29 G HA3 -0.009 3.951 3.960 -0.000 0.000 0.208 29 G C -0.091 174.559 174.900 -0.418 0.000 1.076 29 G CA -0.299 44.691 45.100 -0.183 0.000 0.789 29 G HN 0.758 nan 8.290 nan 0.000 0.546 30 N N 0.854 119.208 118.700 -0.578 0.000 3.025 30 N HA 0.330 5.070 4.740 -0.000 0.000 0.315 30 N C -0.806 174.314 175.510 -0.650 0.000 1.511 30 N CA -0.415 51.905 53.050 -1.216 0.000 1.097 30 N CB 1.564 39.434 38.487 -1.028 0.000 1.395 30 N HN -0.128 nan 8.380 nan 0.000 0.511 31 V N 1.168 120.874 119.914 -0.347 0.000 2.408 31 V HA 0.054 4.174 4.120 -0.000 0.000 0.267 31 V C 0.837 176.981 176.094 0.083 0.000 1.047 31 V CA -0.576 61.672 62.300 -0.086 0.000 0.937 31 V CB 0.850 32.642 31.823 -0.052 0.000 0.999 31 V HN 0.494 nan 8.190 nan 0.000 0.472 32 K N 4.916 125.405 120.400 0.149 0.000 2.250 32 K HA 0.076 4.396 4.320 -0.000 0.000 0.277 32 K C 0.865 177.660 176.600 0.325 0.000 1.091 32 K CA 0.172 56.606 56.287 0.245 0.000 1.046 32 K CB 0.097 32.707 32.500 0.184 0.000 0.982 32 K HN 0.600 nan 8.250 nan 0.000 0.429 33 K N 1.438 121.981 120.400 0.238 0.000 2.356 33 K HA 0.073 4.393 4.320 -0.000 0.000 0.195 33 K C -0.146 176.639 176.600 0.310 0.000 1.037 33 K CA 0.206 56.563 56.287 0.116 0.000 1.014 33 K CB 0.760 33.208 32.500 -0.088 0.000 0.815 33 K HN 0.233 nan 8.250 nan 0.000 0.507 34 V N 2.481 122.549 119.914 0.256 0.000 2.540 34 V HA 0.368 4.488 4.120 -0.000 0.000 0.302 34 V C -0.112 176.041 176.094 0.097 0.000 1.035 34 V CA -0.963 61.444 62.300 0.178 0.000 0.873 34 V CB 1.654 33.538 31.823 0.101 0.000 0.992 34 V HN 0.263 nan 8.190 nan 0.000 0.428 35 R N 3.949 124.442 120.500 -0.011 0.000 3.482 35 R HA 0.855 5.195 4.340 -0.000 0.000 0.231 35 R C -0.886 175.337 176.300 -0.128 0.000 1.451 35 R CA -1.208 54.835 56.100 -0.095 0.000 0.961 35 R CB 1.562 31.744 30.300 -0.195 0.000 1.579 35 R HN 0.487 nan 8.270 nan 0.000 0.491 36 R N -0.214 120.192 120.500 -0.156 0.000 2.734 36 R HA 0.663 5.003 4.340 -0.000 0.000 0.271 36 R C -1.311 174.931 176.300 -0.097 0.000 1.021 36 R CA -0.901 55.137 56.100 -0.102 0.000 0.893 36 R CB 2.469 32.741 30.300 -0.047 0.000 1.244 36 R HN 0.660 nan 8.270 nan 0.000 0.464 37 L N -2.207 119.007 121.223 -0.016 0.000 3.020 37 L HA 0.498 4.838 4.340 -0.000 0.000 0.273 37 L C -1.054 175.908 176.870 0.154 0.000 1.018 37 L CA -1.115 53.755 54.840 0.051 0.000 0.950 37 L CB 1.174 43.269 42.059 0.061 0.000 1.510 37 L HN 0.704 nan 8.230 nan 0.000 0.404 38 Y N 2.204 122.493 120.300 -0.018 0.000 3.038 38 Y HA -0.237 4.313 4.550 0.000 0.000 0.176 38 Y C 0.446 176.329 175.900 -0.028 0.000 1.628 38 Y CA 1.062 59.139 58.100 -0.037 0.000 1.020 38 Y CB -1.424 36.991 38.460 -0.074 0.000 1.423 38 Y HN 0.932 nan 8.280 nan 0.000 0.418 39 N N 2.377 120.989 118.700 -0.147 0.000 2.708 39 N HA -0.218 4.522 4.740 -0.000 0.000 0.255 39 N C -0.192 175.271 175.510 -0.078 0.000 1.046 39 N CA 1.374 54.331 53.050 -0.155 0.000 0.715 39 N CB -0.592 37.729 38.487 -0.276 0.000 0.895 39 N HN 0.777 nan 8.380 nan 0.000 0.545 40 D N -1.294 119.089 120.400 -0.029 0.000 2.782 40 D HA -0.235 4.405 4.640 -0.000 0.000 0.231 40 D C 1.039 177.343 176.300 0.005 0.000 1.163 40 D CA 1.436 55.431 54.000 -0.009 0.000 0.680 40 D CB -0.241 40.550 40.800 -0.015 0.000 1.062 40 D HN 0.681 nan 8.370 nan 0.000 0.425 41 K N -0.745 119.673 120.400 0.030 0.000 2.240 41 K HA 0.105 4.425 4.320 -0.000 0.000 0.202 41 K C 0.841 177.481 176.600 0.066 0.000 1.053 41 K CA 0.289 56.608 56.287 0.052 0.000 0.973 41 K CB 0.753 33.313 32.500 0.100 0.000 0.924 41 K HN -0.080 nan 8.250 nan 0.000 0.477 42 V N 4.839 124.821 119.914 0.114 0.000 2.385 42 V HA 0.214 4.334 4.120 -0.000 0.000 0.269 42 V C 0.108 176.240 176.094 0.062 0.000 1.043 42 V CA -0.669 61.697 62.300 0.109 0.000 0.906 42 V CB 0.413 32.345 31.823 0.182 0.000 0.995 42 V HN 0.190 nan 8.190 nan 0.000 0.467 43 I N 2.631 123.222 120.570 0.035 0.000 2.566 43 I HA 0.996 5.166 4.170 -0.000 0.000 0.303 43 I C 0.047 176.158 176.117 -0.011 0.000 0.983 43 I CA -0.407 60.892 61.300 -0.002 0.000 1.235 43 I CB 1.748 39.750 38.000 0.003 0.000 1.386 43 I HN 0.618 nan 8.210 nan 0.000 0.494 44 A N 2.953 125.730 122.820 -0.070 0.000 2.610 44 A HA 0.886 5.206 4.320 -0.000 0.000 0.291 44 A C -0.705 176.884 177.584 0.008 0.000 1.086 44 A CA -0.270 51.726 52.037 -0.068 0.000 0.677 44 A CB 1.353 20.206 19.000 -0.245 0.000 1.278 44 A HN 1.189 nan 8.150 nan 0.000 0.414 45 G N -0.328 108.584 108.800 0.187 0.000 2.682 45 G HA2 0.811 4.771 3.960 -0.000 0.000 0.300 45 G HA3 0.811 4.771 3.960 -0.000 0.000 0.300 45 G C -0.988 174.233 174.900 0.535 0.000 1.391 45 G CA -0.352 44.938 45.100 0.317 0.000 0.990 45 G HN 1.668 nan 8.290 nan 0.000 0.501 46 F N -0.143 119.979 119.950 0.287 0.000 2.640 46 F HA 0.926 5.453 4.527 0.000 0.000 0.324 46 F C -0.284 175.572 175.800 0.093 0.000 1.077 46 F CA -2.691 55.423 58.000 0.190 0.000 0.965 46 F CB 1.954 41.028 39.000 0.122 0.000 1.351 46 F HN 0.771 nan 8.300 nan 0.000 0.487 47 A N 1.313 124.060 122.820 -0.122 0.000 2.522 47 A HA 0.847 5.167 4.320 -0.000 0.000 0.285 47 A C -0.136 177.403 177.584 -0.075 0.000 1.198 47 A CA 0.113 52.021 52.037 -0.214 0.000 0.742 47 A CB 0.114 19.064 19.000 -0.082 0.000 1.176 47 A HN 2.266 nan 8.150 nan 0.000 0.444 48 G N 0.468 109.199 108.800 -0.114 0.000 2.332 48 G HA2 0.516 4.476 3.960 -0.000 0.000 0.265 48 G HA3 0.516 4.476 3.960 -0.000 0.000 0.265 48 G C 0.203 175.195 174.900 0.153 0.000 1.329 48 G CA 0.096 45.223 45.100 0.046 0.000 0.949 48 G HN 1.606 nan 8.290 nan 0.000 0.476 49 G N -0.531 108.348 108.800 0.133 0.000 2.305 49 G HA2 0.445 4.405 3.960 -0.000 0.000 0.243 49 G HA3 0.445 4.405 3.960 -0.000 0.000 0.243 49 G C 1.090 176.111 174.900 0.201 0.000 1.288 49 G CA 0.967 46.146 45.100 0.130 0.000 0.901 49 G HN 1.131 nan 8.290 nan 0.000 0.516 50 T N 1.971 116.637 114.554 0.187 0.000 3.098 50 T HA 0.061 4.411 4.350 -0.000 0.000 0.266 50 T C 2.311 177.015 174.700 0.008 0.000 1.145 50 T CA 1.203 63.374 62.100 0.119 0.000 1.092 50 T CB 0.124 69.048 68.868 0.093 0.000 0.908 50 T HN 0.650 nan 8.240 nan 0.000 0.526 51 A N 1.532 124.392 122.820 0.066 0.000 1.942 51 A HA 0.091 4.411 4.320 -0.000 0.000 0.209 51 A C 1.961 179.569 177.584 0.039 0.000 1.214 51 A CA 0.387 52.492 52.037 0.113 0.000 0.686 51 A CB -0.165 18.893 19.000 0.096 0.000 0.871 51 A HN 0.258 nan 8.150 nan 0.000 0.460 52 D N 1.089 121.481 120.400 -0.013 0.000 2.158 52 D HA -0.131 4.509 4.640 -0.000 0.000 0.197 52 D C 2.074 178.240 176.300 -0.224 0.000 0.995 52 D CA 1.542 55.483 54.000 -0.098 0.000 0.846 52 D CB -0.384 40.384 40.800 -0.054 0.000 0.941 52 D HN 0.433 nan 8.370 nan 0.000 0.456 53 A N 0.381 123.056 122.820 -0.241 0.000 1.845 53 A HA -0.147 4.173 4.320 -0.000 0.000 0.215 53 A C 2.245 179.684 177.584 -0.242 0.000 1.195 53 A CA 0.943 52.656 52.037 -0.540 0.000 0.616 53 A CB -1.250 17.230 19.000 -0.865 0.000 0.832 53 A HN 0.240 nan 8.150 nan 0.000 0.443 54 F N 0.740 120.573 119.950 -0.195 0.000 2.087 54 F HA -0.282 4.245 4.527 -0.000 0.000 0.299 54 F C 2.747 178.490 175.800 -0.095 0.000 1.100 54 F CA 1.714 59.660 58.000 -0.089 0.000 1.226 54 F CB -0.082 38.878 39.000 -0.067 0.000 0.983 54 F HN 0.245 nan 8.300 nan 0.000 0.479 55 T N 0.590 115.178 114.554 0.056 0.000 2.812 55 T HA -0.125 4.225 4.350 -0.000 0.000 0.264 55 T C 1.918 176.533 174.700 -0.141 0.000 1.042 55 T CA 1.085 63.147 62.100 -0.064 0.000 1.140 55 T CB -0.386 68.418 68.868 -0.106 0.000 0.870 55 T HN 0.172 nan 8.240 nan 0.000 0.445 56 L N -0.331 120.714 121.223 -0.298 0.000 2.023 56 L HA 0.018 4.358 4.340 -0.000 0.000 0.205 56 L C 2.346 179.079 176.870 -0.228 0.000 1.073 56 L CA 1.238 55.802 54.840 -0.460 0.000 0.745 56 L CB -0.519 41.037 42.059 -0.838 0.000 0.900 56 L HN 0.165 nan 8.230 nan 0.000 0.435 57 F N 0.412 120.299 119.950 -0.106 0.000 2.216 57 F HA -0.203 4.324 4.527 -0.000 0.000 0.300 57 F C 2.553 178.423 175.800 0.115 0.000 1.085 57 F CA 1.171 59.175 58.000 0.007 0.000 1.326 57 F CB -0.651 38.317 39.000 -0.052 0.000 1.027 57 F HN 0.142 nan 8.300 nan 0.000 0.497 58 E N 0.080 120.434 120.200 0.255 0.000 2.031 58 E HA -0.236 4.114 4.350 -0.000 0.000 0.193 58 E C 2.204 178.887 176.600 0.139 0.000 0.994 58 E CA 1.113 57.621 56.400 0.180 0.000 0.800 58 E CB -0.360 29.404 29.700 0.106 0.000 0.752 58 E HN 0.207 nan 8.360 nan 0.000 0.447 59 L N 0.378 121.658 121.223 0.095 0.000 2.127 59 L HA -0.156 4.184 4.340 -0.000 0.000 0.211 59 L C 1.946 178.900 176.870 0.141 0.000 1.089 59 L CA 1.601 56.489 54.840 0.078 0.000 0.757 59 L CB -0.717 41.360 42.059 0.029 0.000 0.899 59 L HN 0.194 nan 8.230 nan 0.000 0.434 60 F N 0.411 120.380 119.950 0.031 0.000 2.171 60 F HA -0.146 4.381 4.527 0.000 0.000 0.300 60 F C 2.356 178.179 175.800 0.039 0.000 1.090 60 F CA 1.508 59.534 58.000 0.043 0.000 1.293 60 F CB -0.193 38.878 39.000 0.118 0.000 1.013 60 F HN 0.211 nan 8.300 nan 0.000 0.486 61 E N 0.279 120.545 120.200 0.109 0.000 2.023 61 E HA -0.243 4.107 4.350 -0.000 0.000 0.196 61 E C 2.376 178.991 176.600 0.024 0.000 1.003 61 E CA 1.504 57.946 56.400 0.069 0.000 0.809 61 E CB -0.431 29.353 29.700 0.140 0.000 0.755 61 E HN 0.427 nan 8.360 nan 0.000 0.449 62 R N 0.839 121.362 120.500 0.038 0.000 2.097 62 R HA -0.128 4.212 4.340 -0.000 0.000 0.236 62 R C 2.430 178.734 176.300 0.006 0.000 1.135 62 R CA 1.401 57.524 56.100 0.039 0.000 0.934 62 R CB -0.188 30.138 30.300 0.042 0.000 0.846 62 R HN 0.010 nan 8.270 nan 0.000 0.431 63 K N 0.837 121.212 120.400 -0.041 0.000 2.077 63 K HA -0.214 4.106 4.320 -0.000 0.000 0.213 63 K C 2.144 178.679 176.600 -0.107 0.000 1.051 63 K CA 1.529 57.780 56.287 -0.060 0.000 0.929 63 K CB -0.593 31.818 32.500 -0.150 0.000 0.715 63 K HN 0.271 nan 8.250 nan 0.000 0.451 64 L N 0.866 121.859 121.223 -0.384 0.000 2.079 64 L HA -0.197 4.143 4.340 -0.000 0.000 0.210 64 L C 2.250 178.994 176.870 -0.211 0.000 1.081 64 L CA 1.336 55.803 54.840 -0.622 0.000 0.752 64 L CB -0.396 40.694 42.059 -1.615 0.000 0.896 64 L HN 0.258 nan 8.230 nan 0.000 0.433 65 E N -0.450 119.784 120.200 0.058 0.000 2.208 65 E HA -0.156 4.194 4.350 -0.000 0.000 0.193 65 E C 2.217 178.875 176.600 0.096 0.000 0.988 65 E CA 0.958 57.476 56.400 0.196 0.000 0.828 65 E CB -0.022 29.785 29.700 0.178 0.000 0.763 65 E HN 0.514 nan 8.360 nan 0.000 0.478 66 M N -0.250 119.409 119.600 0.097 0.000 2.447 66 M HA -0.008 4.472 4.480 -0.000 0.000 0.264 66 M C 0.141 176.339 176.300 -0.170 0.000 1.095 66 M CA 0.834 56.146 55.300 0.021 0.000 1.125 66 M CB 0.293 32.960 32.600 0.112 0.000 1.389 66 M HN 0.036 nan 8.290 nan 0.000 0.459 67 H N 0.342 119.388 119.070 -0.041 0.000 2.336 67 H HA 0.269 4.825 4.556 -0.000 0.000 0.230 67 H C -0.670 174.656 175.328 -0.003 0.000 1.426 67 H CA -0.631 55.398 56.048 -0.032 0.000 1.359 67 H CB -0.284 29.443 29.762 -0.058 0.000 1.555 67 H HN 0.140 nan 8.280 nan 0.000 0.512 68 Q N 1.288 121.142 119.800 0.090 0.000 2.335 68 Q HA -0.255 4.085 4.340 -0.000 0.000 0.364 68 Q C 1.245 177.317 176.000 0.121 0.000 1.230 68 Q CA 0.838 56.709 55.803 0.113 0.000 1.189 68 Q CB -0.920 27.872 28.738 0.090 0.000 1.358 68 Q HN 1.078 nan 8.270 nan 0.000 0.302 69 G N 1.053 109.895 108.800 0.071 0.000 2.291 69 G HA2 -0.382 3.578 3.960 -0.000 0.000 0.287 69 G HA3 -0.382 3.578 3.960 -0.000 0.000 0.287 69 G C 0.115 174.961 174.900 -0.090 0.000 0.998 69 G CA 0.711 45.752 45.100 -0.098 0.000 0.728 69 G HN 0.818 nan 8.290 nan 0.000 0.519 70 H N 1.310 120.331 119.070 -0.081 0.000 3.362 70 H HA 0.150 4.706 4.556 -0.000 0.000 0.248 70 H C 1.682 176.952 175.328 -0.098 0.000 1.276 70 H CA 0.172 56.193 56.048 -0.045 0.000 1.520 70 H CB -0.020 29.748 29.762 0.010 0.000 1.624 70 H HN 0.191 nan 8.280 nan 0.000 0.502 71 L N 5.505 126.674 121.223 -0.090 0.000 1.965 71 L HA -0.265 4.075 4.340 -0.000 0.000 0.226 71 L C 1.985 178.939 176.870 0.141 0.000 1.083 71 L CA 1.974 56.803 54.840 -0.018 0.000 0.790 71 L CB -0.987 41.066 42.059 -0.010 0.000 0.898 71 L HN 0.462 nan 8.230 nan 0.000 0.439 72 V N 0.217 120.240 119.914 0.180 0.000 2.439 72 V HA -0.302 3.818 4.120 -0.000 0.000 0.253 72 V C 2.753 178.980 176.094 0.223 0.000 1.074 72 V CA 1.997 64.443 62.300 0.244 0.000 1.076 72 V CB -0.855 31.140 31.823 0.287 0.000 0.664 72 V HN 0.418 nan 8.190 nan 0.000 0.461 73 K N 0.076 120.646 120.400 0.283 0.000 2.067 73 K HA 0.141 4.461 4.320 -0.000 0.000 0.203 73 K C 2.325 178.823 176.600 -0.171 0.000 1.048 73 K CA 1.424 57.668 56.287 -0.072 0.000 0.954 73 K CB -0.719 31.617 32.500 -0.273 0.000 0.737 73 K HN 0.429 nan 8.250 nan 0.000 0.444 74 A N 1.258 123.984 122.820 -0.156 0.000 1.940 74 A HA -0.138 4.182 4.320 -0.000 0.000 0.219 74 A C 2.330 179.932 177.584 0.031 0.000 1.176 74 A CA 2.226 54.105 52.037 -0.262 0.000 0.631 74 A CB -0.617 18.109 19.000 -0.457 0.000 0.814 74 A HN 0.316 nan 8.150 nan 0.000 0.446 75 A N -0.728 122.241 122.820 0.247 0.000 1.835 75 A HA -0.052 4.268 4.320 -0.000 0.000 0.215 75 A C 2.332 180.025 177.584 0.182 0.000 1.199 75 A CA 1.849 54.127 52.037 0.402 0.000 0.615 75 A CB -1.304 17.880 19.000 0.307 0.000 0.838 75 A HN 0.875 nan 8.150 nan 0.000 0.444 76 V N -0.122 119.846 119.914 0.091 0.000 2.392 76 V HA -0.208 3.912 4.120 -0.000 0.000 0.249 76 V C 2.474 178.579 176.094 0.018 0.000 1.059 76 V CA 2.845 65.171 62.300 0.043 0.000 1.051 76 V CB -0.576 31.255 31.823 0.014 0.000 0.658 76 V HN 0.584 nan 8.190 nan 0.000 0.455 77 E N -0.108 120.064 120.200 -0.047 0.000 2.051 77 E HA -0.172 4.178 4.350 -0.000 0.000 0.192 77 E C 2.023 178.637 176.600 0.024 0.000 0.991 77 E CA 1.636 57.988 56.400 -0.080 0.000 0.799 77 E CB -0.662 28.857 29.700 -0.302 0.000 0.748 77 E HN 0.563 nan 8.360 nan 0.000 0.449 78 L N 1.027 122.304 121.223 0.090 0.000 1.956 78 L HA -0.162 4.178 4.340 -0.000 0.000 0.216 78 L C 2.192 179.184 176.870 0.203 0.000 1.073 78 L CA 2.773 57.718 54.840 0.174 0.000 0.762 78 L CB -1.330 40.914 42.059 0.308 0.000 0.889 78 L HN 0.084 nan 8.230 nan 0.000 0.433 79 A N -0.607 122.340 122.820 0.212 0.000 2.042 79 A HA -0.296 4.024 4.320 -0.000 0.000 0.222 79 A C 2.402 180.077 177.584 0.152 0.000 1.167 79 A CA 2.159 54.322 52.037 0.211 0.000 0.649 79 A CB -0.805 18.251 19.000 0.094 0.000 0.809 79 A HN 0.569 nan 8.150 nan 0.000 0.457 80 K N -0.144 120.320 120.400 0.108 0.000 2.062 80 K HA -0.146 4.174 4.320 -0.000 0.000 0.205 80 K C 1.213 177.873 176.600 0.100 0.000 1.051 80 K CA 1.674 58.007 56.287 0.077 0.000 0.941 80 K CB -0.407 32.122 32.500 0.048 0.000 0.719 80 K HN 0.458 nan 8.250 nan 0.000 0.440 81 D N -0.045 120.426 120.400 0.119 0.000 2.097 81 D HA -0.186 4.454 4.640 -0.000 0.000 0.197 81 D C 1.662 178.071 176.300 0.181 0.000 0.984 81 D CA 0.670 54.737 54.000 0.112 0.000 0.826 81 D CB -0.406 40.443 40.800 0.083 0.000 0.973 81 D HN 0.293 nan 8.370 nan 0.000 0.460 82 W N 2.219 123.518 121.300 -0.002 0.000 2.305 82 W HA -0.165 4.495 4.660 0.000 0.000 0.308 82 W C 2.041 178.552 176.519 -0.013 0.000 1.226 82 W CA 1.082 58.420 57.345 -0.012 0.000 1.253 82 W CB -0.256 29.191 29.460 -0.021 0.000 1.146 82 W HN -0.111 nan 8.180 nan 0.000 0.507 83 R N -0.870 119.745 120.500 0.192 0.000 2.265 83 R HA 0.047 4.387 4.340 -0.000 0.000 0.194 83 R C 1.601 177.931 176.300 0.051 0.000 0.931 83 R CA 1.329 57.452 56.100 0.039 0.000 1.032 83 R CB -0.288 29.981 30.300 -0.052 0.000 0.980 83 R HN 0.060 nan 8.270 nan 0.000 0.497 84 T N -0.357 114.241 114.554 0.073 0.000 2.990 84 T HA 0.063 4.413 4.350 -0.000 0.000 0.250 84 T C 0.151 174.883 174.700 0.053 0.000 1.041 84 T CA -0.077 62.054 62.100 0.050 0.000 1.010 84 T CB 0.492 69.386 68.868 0.042 0.000 1.003 84 T HN 0.068 nan 8.240 nan 0.000 0.499 85 D N 1.729 122.172 120.400 0.072 0.000 2.359 85 D HA 0.167 4.807 4.640 -0.000 0.000 0.230 85 D C 1.176 177.510 176.300 0.056 0.000 1.118 85 D CA -0.287 53.746 54.000 0.056 0.000 0.844 85 D CB 0.903 41.734 40.800 0.051 0.000 1.059 85 D HN 0.005 nan 8.370 nan 0.000 0.493 86 R N 3.848 124.372 120.500 0.040 0.000 2.134 86 R HA -0.210 4.130 4.340 -0.000 0.000 0.248 86 R C 1.868 178.189 176.300 0.035 0.000 1.143 86 R CA 1.552 57.673 56.100 0.035 0.000 0.957 86 R CB 0.049 30.363 30.300 0.023 0.000 0.867 86 R HN 0.546 nan 8.270 nan 0.000 0.441 87 M N 0.344 119.959 119.600 0.025 0.000 2.080 87 M HA -0.191 4.289 4.480 -0.000 0.000 0.260 87 M C 2.442 178.753 176.300 0.018 0.000 1.068 87 M CA 1.583 56.892 55.300 0.015 0.000 1.109 87 M CB -0.877 31.726 32.600 0.004 0.000 1.342 87 M HN 0.231 nan 8.290 nan 0.000 0.405 88 L N -0.832 120.407 121.223 0.027 0.000 2.109 88 L HA -0.124 4.216 4.340 -0.000 0.000 0.207 88 L C 2.634 179.571 176.870 0.111 0.000 1.086 88 L CA 0.824 55.678 54.840 0.023 0.000 0.760 88 L CB -0.673 41.399 42.059 0.021 0.000 0.910 88 L HN 0.306 nan 8.230 nan 0.000 0.437 89 R N 0.523 121.111 120.500 0.147 0.000 2.303 89 R HA -0.152 4.188 4.340 -0.000 0.000 0.225 89 R C 1.981 178.370 176.300 0.148 0.000 1.114 89 R CA 0.863 57.073 56.100 0.184 0.000 1.007 89 R CB 0.121 30.484 30.300 0.105 0.000 0.861 89 R HN 0.258 nan 8.270 nan 0.000 0.471 90 K N 0.621 121.081 120.400 0.101 0.000 2.031 90 K HA -0.062 4.258 4.320 -0.000 0.000 0.205 90 K C 0.914 177.568 176.600 0.090 0.000 1.049 90 K CA 0.554 56.885 56.287 0.073 0.000 0.939 90 K CB -0.535 31.990 32.500 0.041 0.000 0.717 90 K HN 0.166 nan 8.250 nan 0.000 0.438 91 L N 1.740 123.015 121.223 0.087 0.000 2.426 91 L HA 0.226 4.566 4.340 -0.000 0.000 0.271 91 L C -0.061 176.944 176.870 0.225 0.000 1.169 91 L CA -0.254 54.633 54.840 0.078 0.000 0.836 91 L CB 0.010 42.046 42.059 -0.039 0.000 1.112 91 L HN 0.154 nan 8.230 nan 0.000 0.465 92 E N 1.893 122.211 120.200 0.197 0.000 2.293 92 E HA 0.930 5.280 4.350 -0.000 0.000 0.270 92 E C -0.987 175.763 176.600 0.250 0.000 0.879 92 E CA -1.024 55.553 56.400 0.295 0.000 0.756 92 E CB 2.107 31.899 29.700 0.154 0.000 1.208 92 E HN 1.010 nan 8.360 nan 0.000 0.428 93 A N 2.422 125.475 122.820 0.388 0.000 2.457 93 A HA 0.561 4.881 4.320 -0.000 0.000 0.305 93 A C -1.853 175.909 177.584 0.296 0.000 1.110 93 A CA -0.945 51.247 52.037 0.258 0.000 0.616 93 A CB 0.968 20.067 19.000 0.165 0.000 1.371 93 A HN 0.518 nan 8.150 nan 0.000 0.525 94 L N 0.966 122.308 121.223 0.199 0.000 2.462 94 L HA 0.353 4.693 4.340 -0.000 0.000 0.255 94 L C -1.475 175.496 176.870 0.170 0.000 1.076 94 L CA -0.471 54.463 54.840 0.157 0.000 0.920 94 L CB 1.121 43.218 42.059 0.062 0.000 1.214 94 L HN 0.547 nan 8.230 nan 0.000 0.472 95 L N 2.831 124.174 121.223 0.201 0.000 2.418 95 L HA 0.364 4.704 4.340 -0.000 0.000 0.274 95 L C 0.672 177.623 176.870 0.134 0.000 1.135 95 L CA 0.488 55.425 54.840 0.161 0.000 0.870 95 L CB 0.973 43.052 42.059 0.034 0.000 1.154 95 L HN 0.502 nan 8.230 nan 0.000 0.462 96 A N 4.733 127.654 122.820 0.168 0.000 2.267 96 A HA 0.741 5.061 4.320 -0.000 0.000 0.315 96 A C -0.634 177.002 177.584 0.086 0.000 1.297 96 A CA -0.485 51.612 52.037 0.101 0.000 0.865 96 A CB 0.734 19.791 19.000 0.096 0.000 1.165 96 A HN 0.412 nan 8.150 nan 0.000 0.513 97 V N 1.451 121.388 119.914 0.040 0.000 2.680 97 V HA 0.899 5.019 4.120 -0.000 0.000 0.309 97 V C 0.272 176.403 176.094 0.062 0.000 1.052 97 V CA 0.092 62.415 62.300 0.040 0.000 0.908 97 V CB 1.669 33.475 31.823 -0.028 0.000 1.001 97 V HN 1.387 nan 8.190 nan 0.000 0.431 98 A N 3.480 126.339 122.820 0.065 0.000 2.612 98 A HA 0.946 5.266 4.320 -0.000 0.000 0.293 98 A C -1.648 175.945 177.584 0.015 0.000 1.075 98 A CA -0.485 51.574 52.037 0.037 0.000 0.680 98 A CB 2.078 21.093 19.000 0.026 0.000 1.279 98 A HN 0.880 nan 8.150 nan 0.000 0.411 99 D N -0.591 119.783 120.400 -0.044 0.000 2.865 99 D HA 0.121 4.761 4.640 -0.000 0.000 0.343 99 D C 0.574 176.706 176.300 -0.280 0.000 1.372 99 D CA -0.009 53.924 54.000 -0.111 0.000 0.862 99 D CB 0.210 40.979 40.800 -0.053 0.000 1.425 99 D HN 0.540 nan 8.370 nan 0.000 0.501 100 E N -0.325 119.634 120.200 -0.402 0.000 2.169 100 E HA -0.279 4.071 4.350 -0.000 0.000 0.202 100 E C 1.451 177.788 176.600 -0.438 0.000 1.016 100 E CA 3.112 59.071 56.400 -0.736 0.000 0.817 100 E CB -0.085 29.374 29.700 -0.402 0.000 0.736 100 E HN 0.555 nan 8.360 nan 0.000 0.462 101 T N -2.007 112.417 114.554 -0.218 0.000 2.755 101 T HA 0.365 4.715 4.350 -0.000 0.000 0.251 101 T C 0.677 175.333 174.700 -0.074 0.000 1.044 101 T CA 0.359 62.386 62.100 -0.122 0.000 1.154 101 T CB 0.191 68.980 68.868 -0.132 0.000 0.866 101 T HN 0.257 nan 8.240 nan 0.000 0.416 102 A N 0.271 123.054 122.820 -0.061 0.000 2.606 102 A HA 0.712 5.032 4.320 -0.000 0.000 0.293 102 A C -0.728 176.859 177.584 0.006 0.000 1.082 102 A CA -0.841 51.188 52.037 -0.014 0.000 0.685 102 A CB 1.593 20.593 19.000 0.001 0.000 1.284 102 A HN 0.309 nan 8.150 nan 0.000 0.408 103 S N -0.376 115.337 115.700 0.022 0.000 2.651 103 S HA 0.843 5.313 4.470 -0.000 0.000 0.291 103 S C -0.802 173.821 174.600 0.037 0.000 1.141 103 S CA -0.424 57.795 58.200 0.032 0.000 1.027 103 S CB 1.163 64.384 63.200 0.034 0.000 1.043 103 S HN 1.631 nan 8.310 nan 0.000 0.530 104 L N -0.846 120.401 121.223 0.040 0.000 2.947 104 L HA 0.646 4.986 4.340 -0.000 0.000 0.267 104 L C -1.922 174.966 176.870 0.031 0.000 1.004 104 L CA -0.858 54.003 54.840 0.036 0.000 0.937 104 L CB 0.266 42.353 42.059 0.047 0.000 1.496 104 L HN 0.391 nan 8.230 nan 0.000 0.409 105 I N 2.158 122.742 120.570 0.023 0.000 2.433 105 I HA 0.610 4.780 4.170 -0.000 0.000 0.292 105 I C -0.159 175.965 176.117 0.012 0.000 1.001 105 I CA -0.525 60.786 61.300 0.019 0.000 1.119 105 I CB 1.543 39.547 38.000 0.005 0.000 1.289 105 I HN 0.589 nan 8.210 nan 0.000 0.438 106 I N 4.602 125.191 120.570 0.033 0.000 2.797 106 I HA 0.599 4.769 4.170 -0.000 0.000 0.307 106 I C 0.440 176.524 176.117 -0.054 0.000 1.033 106 I CA -0.435 60.888 61.300 0.038 0.000 1.071 106 I CB 2.484 40.585 38.000 0.169 0.000 1.255 106 I HN 0.692 nan 8.210 nan 0.000 0.445 107 T N -0.598 113.753 114.554 -0.339 0.000 2.716 107 T HA 0.392 4.742 4.350 -0.000 0.000 0.286 107 T C 0.748 174.513 174.700 -1.558 0.000 1.052 107 T CA -0.182 61.517 62.100 -0.667 0.000 1.024 107 T CB 1.260 69.905 68.868 -0.372 0.000 1.349 107 T HN 0.673 nan 8.240 nan 0.000 0.525 108 G N -0.166 107.861 108.800 -1.288 0.000 2.650 108 G HA2 0.013 3.973 3.960 -0.000 0.000 0.214 108 G HA3 0.013 3.973 3.960 -0.000 0.000 0.214 108 G C 0.797 175.211 174.900 -0.811 0.000 1.136 108 G CA 0.059 44.301 45.100 -1.430 0.000 0.789 108 G HN 0.707 nan 8.290 nan 0.000 0.536 109 N N 0.054 118.423 118.700 -0.552 0.000 2.336 109 N HA 0.263 5.003 4.740 -0.000 0.000 0.189 109 N C 1.443 176.802 175.510 -0.252 0.000 1.113 109 N CA 0.722 53.586 53.050 -0.310 0.000 0.858 109 N CB 0.406 38.765 38.487 -0.214 0.000 0.970 109 N HN 0.262 nan 8.380 nan 0.000 0.471 110 G N 0.510 109.116 108.800 -0.323 0.000 2.160 110 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.244 110 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.244 110 G C -0.816 174.021 174.900 -0.106 0.000 1.022 110 G CA -0.201 44.809 45.100 -0.152 0.000 0.741 110 G HN 0.306 nan 8.290 nan 0.000 0.508 111 D N -0.699 119.614 120.400 -0.146 0.000 2.210 111 D HA 0.519 5.159 4.640 -0.000 0.000 0.249 111 D C 0.720 176.985 176.300 -0.058 0.000 1.078 111 D CA -0.080 53.864 54.000 -0.093 0.000 0.875 111 D CB 1.609 42.343 40.800 -0.110 0.000 1.175 111 D HN 0.139 nan 8.370 nan 0.000 0.440 112 V N 2.995 122.896 119.914 -0.023 0.000 2.611 112 V HA 0.155 4.275 4.120 -0.000 0.000 0.286 112 V C 0.188 176.285 176.094 0.005 0.000 1.118 112 V CA -0.697 61.606 62.300 0.005 0.000 1.334 112 V CB 0.408 32.249 31.823 0.029 0.000 1.555 112 V HN 0.305 nan 8.190 nan 0.000 0.594 113 V N 2.037 121.946 119.914 -0.009 0.000 2.617 113 V HA -0.000 4.120 4.120 -0.000 0.000 0.304 113 V C 0.541 176.639 176.094 0.008 0.000 1.040 113 V CA 0.555 62.852 62.300 -0.006 0.000 1.149 113 V CB 1.147 32.961 31.823 -0.017 0.000 0.914 113 V HN 0.895 nan 8.190 nan 0.000 0.487 114 Q N 7.419 127.226 119.800 0.011 0.000 2.506 114 Q HA 0.348 4.688 4.340 -0.000 0.000 0.242 114 Q C -2.242 173.765 176.000 0.013 0.000 1.060 114 Q CA -1.705 54.109 55.803 0.018 0.000 0.826 114 Q CB 1.212 29.964 28.738 0.023 0.000 1.169 114 Q HN 0.630 nan 8.270 nan 0.000 0.521 115 P HA -0.100 nan 4.420 nan 0.000 0.264 115 P C 0.295 177.602 177.300 0.012 0.000 1.183 115 P CA 0.164 63.269 63.100 0.009 0.000 0.763 115 P CB 1.172 32.878 31.700 0.009 0.000 0.807 116 E N 2.960 123.165 120.200 0.008 0.000 2.358 116 E HA -0.275 4.075 4.350 -0.000 0.000 0.250 116 E C 0.736 177.345 176.600 0.015 0.000 0.987 116 E CA 1.959 58.364 56.400 0.010 0.000 1.029 116 E CB -0.467 29.237 29.700 0.007 0.000 0.979 116 E HN 0.529 nan 8.360 nan 0.000 0.533 117 N N 1.449 120.158 118.700 0.016 0.000 2.994 117 N HA 0.002 4.742 4.740 -0.000 0.000 0.306 117 N C -0.898 174.629 175.510 0.028 0.000 1.348 117 N CA 0.278 53.341 53.050 0.022 0.000 1.109 117 N CB 0.473 38.972 38.487 0.020 0.000 1.415 117 N HN 0.243 nan 8.380 nan 0.000 0.529 118 D N 0.766 121.183 120.400 0.028 0.000 2.792 118 D HA -0.198 4.442 4.640 -0.000 0.000 0.231 118 D C -0.377 175.942 176.300 0.032 0.000 1.160 118 D CA 0.761 54.781 54.000 0.033 0.000 0.697 118 D CB -0.670 40.156 40.800 0.044 0.000 1.070 118 D HN 0.332 nan 8.370 nan 0.000 0.426 119 L N 0.617 121.855 121.223 0.025 0.000 2.287 119 L HA 0.504 4.844 4.340 -0.000 0.000 0.287 119 L C -0.541 176.338 176.870 0.016 0.000 1.022 119 L CA -0.557 54.296 54.840 0.021 0.000 0.814 119 L CB 1.081 43.150 42.059 0.017 0.000 1.217 119 L HN -0.081 nan 8.230 nan 0.000 0.420 120 I N 4.964 125.545 120.570 0.018 0.000 2.493 120 I HA 0.751 4.921 4.170 -0.000 0.000 0.298 120 I C 0.127 176.251 176.117 0.011 0.000 0.998 120 I CA -0.118 61.191 61.300 0.015 0.000 1.137 120 I CB 2.080 40.095 38.000 0.024 0.000 1.310 120 I HN 0.739 nan 8.210 nan 0.000 0.445 121 A N 6.965 129.786 122.820 0.002 0.000 3.422 121 A HA 0.507 4.827 4.320 -0.000 0.000 0.271 121 A C -0.216 177.359 177.584 -0.015 0.000 1.104 121 A CA -0.453 51.582 52.037 -0.004 0.000 0.899 121 A CB -0.254 18.738 19.000 -0.013 0.000 1.309 121 A HN 0.659 nan 8.150 nan 0.000 0.580 122 I N -1.126 119.441 120.570 -0.004 0.000 3.021 122 I HA 0.842 5.012 4.170 -0.000 0.000 0.303 122 I C 0.590 176.699 176.117 -0.013 0.000 1.044 122 I CA 0.290 61.583 61.300 -0.011 0.000 1.266 122 I CB 1.227 39.228 38.000 0.002 0.000 1.447 122 I HN 1.212 nan 8.210 nan 0.000 0.593 123 G N 2.487 111.275 108.800 -0.021 0.000 2.692 123 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.686 123 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.686 123 G C 0.362 175.259 174.900 -0.004 0.000 1.243 123 G CA -0.033 45.058 45.100 -0.015 0.000 0.782 123 G HN 1.487 nan 8.290 nan 0.000 0.625 124 S N -0.358 115.355 115.700 0.021 0.000 2.423 124 S HA -0.013 4.457 4.470 -0.000 0.000 0.238 124 S C 2.274 176.955 174.600 0.135 0.000 1.028 124 S CA 2.136 60.382 58.200 0.077 0.000 1.000 124 S CB -0.184 63.106 63.200 0.150 0.000 0.797 124 S HN 2.235 nan 8.310 nan 0.000 0.487 125 G N 0.099 108.986 108.800 0.145 0.000 2.986 125 G HA2 0.432 4.392 3.960 -0.000 0.000 0.213 125 G HA3 0.432 4.392 3.960 -0.000 0.000 0.213 125 G C 1.176 176.119 174.900 0.072 0.000 1.156 125 G CA 0.238 45.495 45.100 0.261 0.000 0.763 125 G HN 0.606 nan 8.290 nan 0.000 0.547 126 G N 2.273 111.058 108.800 -0.025 0.000 2.631 126 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.219 126 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.219 126 G C 0.058 174.884 174.900 -0.123 0.000 1.214 126 G CA 1.450 46.515 45.100 -0.059 0.000 0.785 126 G HN 0.385 nan 8.290 nan 0.000 0.596 127 P HA -0.141 nan 4.420 nan 0.000 0.216 127 P C 1.243 178.390 177.300 -0.255 0.000 1.150 127 P CA 1.316 64.233 63.100 -0.304 0.000 0.843 127 P CB -0.161 31.280 31.700 -0.431 0.000 0.787 128 Y N -0.178 120.130 120.300 0.014 0.000 2.200 128 Y HA -0.073 4.477 4.550 -0.000 0.000 0.290 128 Y C 2.625 178.533 175.900 0.012 0.000 1.137 128 Y CA 0.787 58.894 58.100 0.013 0.000 1.163 128 Y CB -1.862 36.606 38.460 0.014 0.000 0.988 128 Y HN -0.095 nan 8.280 nan 0.000 0.518 129 A N -0.010 122.888 122.820 0.130 0.000 1.908 129 A HA -0.298 4.022 4.320 -0.000 0.000 0.218 129 A C 2.265 179.874 177.584 0.042 0.000 1.181 129 A CA 1.996 54.080 52.037 0.078 0.000 0.627 129 A CB -0.884 18.149 19.000 0.055 0.000 0.818 129 A HN 0.548 nan 8.150 nan 0.000 0.445 130 Q N -0.756 119.052 119.800 0.013 0.000 2.020 130 Q HA -0.139 4.201 4.340 -0.000 0.000 0.202 130 Q C 2.296 178.305 176.000 0.015 0.000 0.982 130 Q CA 1.618 57.423 55.803 0.003 0.000 0.838 130 Q CB -0.364 28.361 28.738 -0.022 0.000 0.899 130 Q HN 0.619 nan 8.270 nan 0.000 0.423 131 A N 0.489 123.323 122.820 0.023 0.000 1.948 131 A HA -0.194 4.126 4.320 -0.000 0.000 0.220 131 A C 2.149 179.758 177.584 0.042 0.000 1.177 131 A CA 1.925 53.984 52.037 0.036 0.000 0.636 131 A CB -0.797 18.239 19.000 0.059 0.000 0.815 131 A HN 0.550 nan 8.150 nan 0.000 0.449 132 A N -0.785 122.066 122.820 0.052 0.000 1.935 132 A HA 0.396 4.716 4.320 -0.000 0.000 0.214 132 A C 2.423 180.025 177.584 0.031 0.000 1.178 132 A CA 1.448 53.512 52.037 0.045 0.000 0.640 132 A CB -0.762 18.271 19.000 0.056 0.000 0.825 132 A HN 0.954 nan 8.150 nan 0.000 0.447 133 A N 0.045 122.881 122.820 0.027 0.000 1.930 133 A HA -0.074 4.246 4.320 -0.000 0.000 0.217 133 A C 2.159 179.753 177.584 0.017 0.000 1.175 133 A CA 1.874 53.922 52.037 0.019 0.000 0.627 133 A CB -0.388 18.622 19.000 0.017 0.000 0.815 133 A HN 0.461 nan 8.150 nan 0.000 0.443 134 R N 0.114 120.624 120.500 0.017 0.000 2.061 134 R HA -0.014 4.326 4.340 -0.000 0.000 0.230 134 R C 2.269 178.578 176.300 0.015 0.000 1.140 134 R CA 1.980 58.088 56.100 0.014 0.000 0.940 134 R CB -0.922 29.385 30.300 0.012 0.000 0.839 134 R HN 0.352 nan 8.270 nan 0.000 0.429 135 A N 0.387 123.218 122.820 0.017 0.000 1.940 135 A HA -0.204 4.116 4.320 -0.000 0.000 0.221 135 A C 2.053 179.646 177.584 0.014 0.000 1.190 135 A CA 1.803 53.849 52.037 0.016 0.000 0.647 135 A CB -0.726 18.286 19.000 0.020 0.000 0.821 135 A HN 0.337 nan 8.150 nan 0.000 0.457 136 L N -1.663 119.569 121.223 0.015 0.000 2.068 136 L HA 0.023 4.363 4.340 -0.000 0.000 0.204 136 L C 2.217 179.094 176.870 0.012 0.000 1.076 136 L CA 1.369 56.216 54.840 0.013 0.000 0.753 136 L CB -0.815 41.251 42.059 0.012 0.000 0.910 136 L HN 0.379 nan 8.230 nan 0.000 0.439 137 L N -0.657 120.574 121.223 0.013 0.000 2.450 137 L HA -0.165 4.175 4.340 -0.000 0.000 0.224 137 L C 1.935 178.812 176.870 0.012 0.000 1.149 137 L CA 1.619 56.467 54.840 0.013 0.000 0.816 137 L CB -0.462 41.606 42.059 0.015 0.000 0.932 137 L HN 0.383 nan 8.230 nan 0.000 0.449 138 E N -2.152 118.055 120.200 0.011 0.000 2.465 138 E HA 0.143 4.493 4.350 -0.000 0.000 0.209 138 E C 0.765 177.370 176.600 0.008 0.000 0.951 138 E CA 0.104 56.510 56.400 0.009 0.000 0.997 138 E CB 0.297 30.003 29.700 0.009 0.000 1.025 138 E HN 0.546 nan 8.360 nan 0.000 0.500 139 N N 0.798 119.503 118.700 0.008 0.000 2.197 139 N HA 0.052 4.792 4.740 -0.000 0.000 0.228 139 N C -0.578 174.936 175.510 0.007 0.000 1.212 139 N CA 0.204 53.259 53.050 0.007 0.000 0.883 139 N CB 1.294 39.786 38.487 0.008 0.000 1.107 139 N HN 0.012 nan 8.380 nan 0.000 0.519 140 T N -2.963 111.596 114.554 0.007 0.000 2.821 140 T HA 0.260 4.610 4.350 -0.000 0.000 0.306 140 T C -0.046 174.658 174.700 0.006 0.000 1.313 140 T CA -0.646 61.457 62.100 0.006 0.000 1.012 140 T CB 2.197 71.069 68.868 0.007 0.000 1.298 140 T HN -0.283 nan 8.240 nan 0.000 0.502 141 E N 0.612 120.815 120.200 0.006 0.000 2.489 141 E HA 0.256 4.606 4.350 -0.000 0.000 0.193 141 E C 0.719 177.324 176.600 0.009 0.000 1.057 141 E CA -0.149 56.254 56.400 0.006 0.000 0.866 141 E CB -0.193 29.509 29.700 0.004 0.000 0.916 141 E HN 0.581 nan 8.360 nan 0.000 0.500 142 L N 2.025 123.253 121.223 0.008 0.000 2.554 142 L HA -0.089 4.251 4.340 -0.000 0.000 0.293 142 L C 1.031 177.910 176.870 0.015 0.000 1.252 142 L CA 0.229 55.074 54.840 0.009 0.000 0.862 142 L CB -0.037 42.025 42.059 0.005 0.000 1.113 142 L HN 0.033 nan 8.230 nan 0.000 0.510 143 S N 1.536 117.246 115.700 0.017 0.000 2.617 143 S HA 0.364 4.834 4.470 -0.000 0.000 0.269 143 S C 1.095 175.712 174.600 0.028 0.000 1.292 143 S CA -0.360 57.861 58.200 0.033 0.000 1.010 143 S CB 1.620 64.841 63.200 0.035 0.000 0.944 143 S HN 0.714 nan 8.310 nan 0.000 0.536 144 A N 2.042 124.894 122.820 0.054 0.000 1.896 144 A HA -0.251 4.069 4.320 -0.000 0.000 0.220 144 A C 2.279 179.870 177.584 0.012 0.000 1.206 144 A CA 2.166 54.232 52.037 0.050 0.000 0.647 144 A CB -1.033 18.027 19.000 0.101 0.000 0.828 144 A HN 0.969 nan 8.150 nan 0.000 0.455 145 R N -0.377 120.114 120.500 -0.015 0.000 2.066 145 R HA -0.141 4.199 4.340 -0.000 0.000 0.232 145 R C 2.034 178.305 176.300 -0.048 0.000 1.131 145 R CA 1.713 57.785 56.100 -0.045 0.000 0.955 145 R CB -0.369 29.884 30.300 -0.079 0.000 0.851 145 R HN 0.665 nan 8.270 nan 0.000 0.432 146 E N 0.205 120.384 120.200 -0.035 0.000 2.209 146 E HA -0.189 4.161 4.350 -0.000 0.000 0.196 146 E C 1.878 178.459 176.600 -0.032 0.000 0.993 146 E CA 0.997 57.377 56.400 -0.034 0.000 0.819 146 E CB 0.064 29.753 29.700 -0.018 0.000 0.745 146 E HN 0.337 nan 8.360 nan 0.000 0.477 147 I N 0.744 121.302 120.570 -0.020 0.000 2.130 147 I HA -0.192 3.978 4.170 -0.000 0.000 0.234 147 I C 2.513 178.614 176.117 -0.027 0.000 1.067 147 I CA 1.180 62.472 61.300 -0.013 0.000 1.339 147 I CB -1.486 36.515 38.000 0.002 0.000 1.073 147 I HN 0.036 nan 8.210 nan 0.000 0.405 148 A N 0.332 123.133 122.820 -0.031 0.000 1.997 148 A HA -0.234 4.086 4.320 -0.000 0.000 0.221 148 A C 2.190 179.715 177.584 -0.099 0.000 1.172 148 A CA 1.680 53.690 52.037 -0.045 0.000 0.645 148 A CB -0.483 18.493 19.000 -0.039 0.000 0.813 148 A HN 0.468 nan 8.150 nan 0.000 0.454 149 E N -0.051 120.072 120.200 -0.129 0.000 2.004 149 E HA -0.134 4.216 4.350 -0.000 0.000 0.193 149 E C 2.023 178.538 176.600 -0.141 0.000 0.985 149 E CA 1.214 57.482 56.400 -0.220 0.000 0.832 149 E CB -0.453 29.143 29.700 -0.174 0.000 0.787 149 E HN 0.637 nan 8.360 nan 0.000 0.466 150 K N 0.833 121.193 120.400 -0.067 0.000 2.107 150 K HA -0.227 4.093 4.320 -0.000 0.000 0.211 150 K C 2.160 178.762 176.600 0.003 0.000 1.049 150 K CA 1.606 57.884 56.287 -0.016 0.000 0.927 150 K CB -0.297 32.200 32.500 -0.005 0.000 0.714 150 K HN 0.105 nan 8.250 nan 0.000 0.452 151 A N 1.557 124.373 122.820 -0.007 0.000 1.865 151 A HA -0.174 4.146 4.320 -0.000 0.000 0.217 151 A C 2.170 179.773 177.584 0.031 0.000 1.191 151 A CA 1.314 53.361 52.037 0.017 0.000 0.623 151 A CB -0.717 18.289 19.000 0.010 0.000 0.826 151 A HN 0.266 nan 8.150 nan 0.000 0.444 152 L N -0.730 120.492 121.223 -0.001 0.000 2.042 152 L HA -0.219 4.121 4.340 -0.000 0.000 0.210 152 L C 2.104 179.049 176.870 0.124 0.000 1.076 152 L CA 1.864 56.732 54.840 0.047 0.000 0.749 152 L CB -0.454 41.583 42.059 -0.036 0.000 0.893 152 L HN 0.365 nan 8.230 nan 0.000 0.432 153 D N -0.153 120.322 120.400 0.125 0.000 2.117 153 D HA -0.197 4.443 4.640 -0.000 0.000 0.197 153 D C 2.060 178.457 176.300 0.162 0.000 0.987 153 D CA 1.122 55.265 54.000 0.237 0.000 0.829 153 D CB -0.037 40.897 40.800 0.223 0.000 0.961 153 D HN 0.191 nan 8.370 nan 0.000 0.460 154 I N 1.126 121.758 120.570 0.103 0.000 2.163 154 I HA -0.277 3.893 4.170 -0.000 0.000 0.243 154 I C 2.285 178.438 176.117 0.061 0.000 1.085 154 I CA 1.181 62.529 61.300 0.081 0.000 1.347 154 I CB -0.509 37.532 38.000 0.068 0.000 1.044 154 I HN -0.067 nan 8.210 nan 0.000 0.408 155 A N 0.038 122.902 122.820 0.072 0.000 1.851 155 A HA -0.156 4.164 4.320 -0.000 0.000 0.216 155 A C 2.503 180.073 177.584 -0.024 0.000 1.195 155 A CA 1.919 54.005 52.037 0.080 0.000 0.622 155 A CB -1.730 17.350 19.000 0.134 0.000 0.831 155 A HN 0.455 nan 8.150 nan 0.000 0.444 156 G N -0.227 108.512 108.800 -0.102 0.000 2.517 156 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.222 156 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.222 156 G C 0.968 175.779 174.900 -0.148 0.000 1.109 156 G CA 1.403 46.326 45.100 -0.295 0.000 0.746 156 G HN 0.534 nan 8.290 nan 0.000 0.576 157 D N 0.057 120.465 120.400 0.014 0.000 2.234 157 D HA 0.028 4.668 4.640 -0.000 0.000 0.205 157 D C 2.392 178.666 176.300 -0.043 0.000 0.962 157 D CA 0.416 54.469 54.000 0.088 0.000 0.855 157 D CB 0.140 41.004 40.800 0.107 0.000 0.951 157 D HN 0.443 nan 8.370 nan 0.000 0.500 158 I N -0.188 120.297 120.570 -0.140 0.000 3.039 158 I HA 0.002 4.172 4.170 -0.000 0.000 0.270 158 I C 0.994 176.898 176.117 -0.355 0.000 1.150 158 I CA -0.027 61.098 61.300 -0.292 0.000 1.448 158 I CB 0.530 38.236 38.000 -0.489 0.000 1.197 158 I HN -0.075 nan 8.210 nan 0.000 0.450 159 C N 1.938 121.055 119.300 -0.305 0.000 2.627 159 C HA 0.153 4.613 4.460 -0.000 0.000 0.404 159 C C 1.861 176.761 174.990 -0.150 0.000 1.340 159 C CA -0.482 58.434 59.018 -0.170 0.000 1.758 159 C CB -0.346 27.422 27.740 0.047 0.000 2.501 159 C HN 0.335 nan 8.230 nan 0.000 0.588 160 I N 4.700 125.121 120.570 -0.248 0.000 2.756 160 I HA -0.036 4.134 4.170 -0.000 0.000 0.262 160 I C 0.923 176.783 176.117 -0.428 0.000 1.225 160 I CA 1.490 62.560 61.300 -0.384 0.000 1.472 160 I CB -0.240 37.420 38.000 -0.566 0.000 1.094 160 I HN 0.785 nan 8.210 nan 0.000 0.454 161 Y N -0.976 119.323 120.300 -0.002 0.000 2.555 161 Y HA 0.336 4.886 4.550 -0.000 0.000 0.259 161 Y C 0.588 176.480 175.900 -0.013 0.000 1.179 161 Y CA -0.452 57.646 58.100 -0.003 0.000 1.230 161 Y CB -0.123 38.343 38.460 0.009 0.000 1.146 161 Y HN -0.149 nan 8.280 nan 0.000 0.526 162 T N 1.635 116.227 114.554 0.063 0.000 2.848 162 T HA 0.356 4.706 4.350 -0.000 0.000 0.285 162 T C -0.370 174.280 174.700 -0.083 0.000 0.995 162 T CA -0.914 61.190 62.100 0.006 0.000 0.970 162 T CB 1.404 70.281 68.868 0.013 0.000 0.976 162 T HN 0.237 nan 8.240 nan 0.000 0.441 163 N N 0.626 119.266 118.700 -0.100 0.000 2.813 163 N HA 0.346 5.086 4.740 -0.000 0.000 0.320 163 N C -0.212 175.097 175.510 -0.335 0.000 1.315 163 N CA -0.782 52.189 53.050 -0.131 0.000 0.871 163 N CB 0.212 38.698 38.487 -0.001 0.000 1.241 163 N HN 0.514 nan 8.380 nan 0.000 0.602 164 H N -2.180 116.835 119.070 -0.091 0.000 2.505 164 H HA 0.319 4.875 4.556 -0.000 0.000 0.289 164 H C -0.944 174.108 175.328 -0.460 0.000 1.052 164 H CA -0.612 55.274 56.048 -0.270 0.000 1.156 164 H CB -0.413 29.282 29.762 -0.113 0.000 1.507 164 H HN 0.393 nan 8.280 nan 0.000 0.548 165 F N 2.408 122.162 119.950 -0.326 0.000 2.412 165 F HA 0.252 4.779 4.527 -0.000 0.000 0.348 165 F C -0.050 175.534 175.800 -0.360 0.000 1.102 165 F CA -0.322 57.536 58.000 -0.236 0.000 1.196 165 F CB 0.400 39.340 39.000 -0.099 0.000 1.144 165 F HN 0.165 nan 8.300 nan 0.000 0.541 166 H N 2.695 121.456 119.070 -0.516 0.000 2.797 166 H HA 0.469 5.025 4.556 -0.000 0.000 0.372 166 H C -0.935 174.152 175.328 -0.402 0.000 1.168 166 H CA -1.044 54.826 56.048 -0.297 0.000 1.163 166 H CB 2.106 31.763 29.762 -0.174 0.000 1.778 166 H HN 0.478 nan 8.280 nan 0.000 0.551 167 T N 2.977 117.533 114.554 0.002 0.000 3.176 167 T HA 0.360 4.710 4.350 -0.000 0.000 0.337 167 T C 0.183 174.893 174.700 0.016 0.000 0.957 167 T CA -0.491 61.605 62.100 -0.007 0.000 1.092 167 T CB 0.084 69.003 68.868 0.085 0.000 1.018 167 T HN 0.320 nan 8.240 nan 0.000 0.473 168 I N 1.277 121.837 120.570 -0.018 0.000 2.676 168 I HA 0.641 4.811 4.170 -0.000 0.000 0.309 168 I C 0.132 176.240 176.117 -0.015 0.000 0.990 168 I CA -0.953 60.334 61.300 -0.022 0.000 1.168 168 I CB 1.318 39.286 38.000 -0.053 0.000 1.343 168 I HN 0.293 nan 8.210 nan 0.000 0.482 169 E N 3.243 123.437 120.200 -0.011 0.000 3.352 169 E HA 0.182 4.532 4.350 -0.000 0.000 0.254 169 E C -0.732 175.864 176.600 -0.007 0.000 1.229 169 E CA -0.291 56.104 56.400 -0.009 0.000 0.949 169 E CB 1.148 30.846 29.700 -0.004 0.000 1.373 169 E HN 0.643 nan 8.360 nan 0.000 0.392 170 E N 1.439 121.627 120.200 -0.021 0.000 2.447 170 E HA 0.262 4.612 4.350 -0.000 0.000 0.259 170 E C -0.879 175.731 176.600 0.017 0.000 1.196 170 E CA -0.201 56.185 56.400 -0.022 0.000 0.995 170 E CB 0.598 30.244 29.700 -0.089 0.000 0.974 170 E HN 0.116 nan 8.360 nan 0.000 0.465 171 L N 1.222 122.489 121.223 0.073 0.000 2.565 171 L HA 0.345 4.685 4.340 -0.000 0.000 0.261 171 L C -1.538 175.551 176.870 0.366 0.000 0.932 171 L CA -0.085 54.840 54.840 0.142 0.000 0.878 171 L CB 2.267 44.373 42.059 0.080 0.000 1.333 171 L HN 0.501 nan 8.230 nan 0.000 0.409 172 S N 2.855 118.779 115.700 0.372 0.000 2.503 172 S HA 0.692 5.162 4.470 -0.000 0.000 0.301 172 S C -0.436 174.439 174.600 0.458 0.000 1.087 172 S CA -0.046 58.450 58.200 0.494 0.000 1.042 172 S CB 1.150 64.573 63.200 0.371 0.000 1.043 172 S HN 0.711 nan 8.310 nan 0.000 0.489 173 Y N -0.639 119.672 120.300 0.019 0.000 2.690 173 Y HA 0.435 4.985 4.550 -0.000 0.000 0.306 173 Y C -0.095 175.778 175.900 -0.046 0.000 0.927 173 Y CA -1.057 57.039 58.100 -0.006 0.000 1.039 173 Y CB -0.526 37.938 38.460 0.006 0.000 1.437 173 Y HN 0.435 nan 8.280 nan 0.000 0.585 174 K N 0.000 120.065 120.400 -0.558 0.000 2.780 174 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 174 K CA 0.000 56.014 56.287 -0.454 0.000 0.838 174 K CB 0.000 32.346 32.500 -0.257 0.000 1.064 174 K HN 0.000 nan 8.250 nan 0.000 0.543