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_C 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 0.036 0.000 1.109 1 T CA 0.000 62.113 62.100 0.022 0.000 1.349 1 T CB 0.000 68.842 68.868 -0.044 0.000 0.612 2 T N 2.480 117.051 114.554 0.028 0.000 3.143 2 T HA 0.546 4.896 4.350 -0.000 0.000 0.312 2 T C -0.844 173.876 174.700 0.033 0.000 0.986 2 T CA -0.491 61.632 62.100 0.039 0.000 1.024 2 T CB 0.462 69.371 68.868 0.068 0.000 1.030 2 T HN 0.700 nan 8.240 nan 0.000 0.448 3 I N 3.357 123.938 120.570 0.019 0.000 2.406 3 I HA 0.638 4.808 4.170 -0.000 0.000 0.290 3 I C -0.476 175.655 176.117 0.024 0.000 0.999 3 I CA -1.204 60.110 61.300 0.025 0.000 1.124 3 I CB 1.885 39.897 38.000 0.021 0.000 1.289 3 I HN 0.333 nan 8.210 nan 0.000 0.441 4 V N 3.009 122.938 119.914 0.026 0.000 2.656 4 V HA 0.567 4.687 4.120 -0.000 0.000 0.307 4 V C -0.300 175.806 176.094 0.019 0.000 1.051 4 V CA -0.649 61.662 62.300 0.019 0.000 0.893 4 V CB 1.629 33.461 31.823 0.014 0.000 0.999 4 V HN 0.731 nan 8.190 nan 0.000 0.426 5 S N 2.923 118.635 115.700 0.020 0.000 2.707 5 S HA 0.796 5.266 4.470 -0.000 0.000 0.303 5 S C -0.985 173.630 174.600 0.025 0.000 1.132 5 S CA -0.369 57.845 58.200 0.024 0.000 1.046 5 S CB 1.352 64.568 63.200 0.027 0.000 1.004 5 S HN 0.662 nan 8.310 nan 0.000 0.483 6 V N 5.644 125.576 119.914 0.030 0.000 2.604 6 V HA 0.636 4.756 4.120 -0.000 0.000 0.305 6 V C -0.031 176.098 176.094 0.059 0.000 1.043 6 V CA -0.884 61.438 62.300 0.035 0.000 0.888 6 V CB 1.864 33.702 31.823 0.023 0.000 0.995 6 V HN 0.826 nan 8.190 nan 0.000 0.429 7 R N 4.034 124.574 120.500 0.067 0.000 2.480 7 R HA 0.770 5.110 4.340 -0.000 0.000 0.306 7 R C -0.805 175.552 176.300 0.094 0.000 0.958 7 R CA -0.686 55.478 56.100 0.106 0.000 0.861 7 R CB 1.394 31.764 30.300 0.117 0.000 1.171 7 R HN 0.864 nan 8.270 nan 0.000 0.445 8 R N 3.970 124.536 120.500 0.110 0.000 2.633 8 R HA 0.116 4.456 4.340 -0.000 0.000 0.256 8 R C -1.248 175.092 176.300 0.067 0.000 1.131 8 R CA -0.478 55.661 56.100 0.064 0.000 0.994 8 R CB 0.847 31.163 30.300 0.027 0.000 1.261 8 R HN 0.864 nan 8.270 nan 0.000 0.446 9 N N 2.549 121.265 118.700 0.027 0.000 2.708 9 N HA -0.171 4.569 4.740 -0.000 0.000 0.255 9 N C 0.294 175.853 175.510 0.082 0.000 1.046 9 N CA 1.681 54.740 53.050 0.015 0.000 0.715 9 N CB -1.183 37.301 38.487 -0.006 0.000 0.895 9 N HN 1.125 nan 8.380 nan 0.000 0.545 10 G N -0.294 108.395 108.800 -0.185 0.000 2.273 10 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.280 10 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.280 10 G C -0.431 174.348 174.900 -0.201 0.000 1.047 10 G CA 0.955 45.670 45.100 -0.643 0.000 0.869 10 G HN 0.931 nan 8.290 nan 0.000 0.502 11 H N -2.379 116.774 119.070 0.139 0.000 3.029 11 H HA 0.670 5.226 4.556 -0.000 0.000 0.358 11 H C -0.798 174.678 175.328 0.247 0.000 1.129 11 H CA -0.177 56.016 56.048 0.242 0.000 1.230 11 H CB 2.389 32.205 29.762 0.091 0.000 1.827 11 H HN 0.583 nan 8.280 nan 0.000 0.530 12 V N 3.969 124.049 119.914 0.276 0.000 2.733 12 V HA 0.774 4.894 4.120 -0.000 0.000 0.306 12 V C -1.266 174.881 176.094 0.090 0.000 1.084 12 V CA -0.558 61.830 62.300 0.147 0.000 0.905 12 V CB 1.655 33.518 31.823 0.066 0.000 1.010 12 V HN 0.753 nan 8.190 nan 0.000 0.424 13 V N 4.863 124.818 119.914 0.068 0.000 3.078 13 V HA 0.750 4.870 4.120 -0.000 0.000 0.311 13 V C -1.023 175.089 176.094 0.028 0.000 1.138 13 V CA -0.774 61.552 62.300 0.044 0.000 1.007 13 V CB 2.253 34.101 31.823 0.042 0.000 1.045 13 V HN 0.774 nan 8.190 nan 0.000 0.432 14 I N 2.465 123.048 120.570 0.022 0.000 2.466 14 I HA 0.830 5.000 4.170 -0.000 0.000 0.289 14 I C -0.072 176.059 176.117 0.022 0.000 1.026 14 I CA -0.746 60.569 61.300 0.025 0.000 1.078 14 I CB 1.908 39.926 38.000 0.031 0.000 1.249 14 I HN 1.035 nan 8.210 nan 0.000 0.429 15 A N 4.506 127.338 122.820 0.020 0.000 2.374 15 A HA 0.912 5.232 4.320 -0.000 0.000 0.305 15 A C -0.376 177.243 177.584 0.058 0.000 1.053 15 A CA -0.466 51.584 52.037 0.022 0.000 0.726 15 A CB 1.636 20.613 19.000 -0.038 0.000 1.229 15 A HN 0.809 nan 8.150 nan 0.000 0.431 16 G N 0.859 109.717 108.800 0.097 0.000 2.714 16 G HA2 0.668 4.628 3.960 -0.000 0.000 0.292 16 G HA3 0.668 4.628 3.960 -0.000 0.000 0.292 16 G C -1.014 173.996 174.900 0.183 0.000 1.308 16 G CA -0.365 44.800 45.100 0.109 0.000 0.964 16 G HN 0.809 nan 8.290 nan 0.000 0.484 17 D N -1.686 118.797 120.400 0.139 0.000 2.549 17 D HA 0.501 5.141 4.640 -0.000 0.000 0.270 17 D C 0.635 177.039 176.300 0.173 0.000 1.181 17 D CA -0.296 53.788 54.000 0.139 0.000 1.070 17 D CB 1.580 42.404 40.800 0.041 0.000 1.154 17 D HN 0.630 nan 8.370 nan 0.000 0.602 18 G N -1.087 107.814 108.800 0.169 0.000 3.863 18 G HA2 0.058 4.018 3.960 -0.000 0.000 0.290 18 G HA3 0.058 4.018 3.960 -0.000 0.000 0.290 18 G C 0.126 174.962 174.900 -0.107 0.000 1.018 18 G CA -0.303 44.787 45.100 -0.018 0.000 0.824 18 G HN 0.457 nan 8.290 nan 0.000 0.507 19 Q N 0.920 120.696 119.800 -0.040 0.000 2.267 19 Q HA 0.657 4.997 4.340 -0.000 0.000 0.255 19 Q C -0.671 175.315 176.000 -0.023 0.000 0.923 19 Q CA -0.471 55.313 55.803 -0.032 0.000 0.925 19 Q CB 1.366 30.107 28.738 0.005 0.000 1.195 19 Q HN 0.153 nan 8.270 nan 0.000 0.417 20 A N 3.407 126.212 122.820 -0.024 0.000 2.330 20 A HA 0.666 4.986 4.320 -0.000 0.000 0.313 20 A C -0.852 176.739 177.584 0.012 0.000 1.124 20 A CA -0.531 51.496 52.037 -0.017 0.000 0.774 20 A CB 1.699 20.681 19.000 -0.029 0.000 1.198 20 A HN 0.735 nan 8.150 nan 0.000 0.465 21 T N 1.759 116.330 114.554 0.027 0.000 2.932 21 T HA 0.715 5.065 4.350 -0.000 0.000 0.289 21 T C -0.786 173.931 174.700 0.028 0.000 1.039 21 T CA -0.475 61.663 62.100 0.063 0.000 1.024 21 T CB 1.478 70.455 68.868 0.181 0.000 1.090 21 T HN 0.674 nan 8.240 nan 0.000 0.496 22 L N 1.501 122.749 121.223 0.042 0.000 2.541 22 L HA 0.542 4.882 4.340 -0.000 0.000 0.266 22 L C 0.666 177.562 176.870 0.042 0.000 0.966 22 L CA 0.154 55.008 54.840 0.024 0.000 0.871 22 L CB 0.425 42.493 42.059 0.015 0.000 1.232 22 L HN 0.965 nan 8.230 nan 0.000 0.408 23 G N 4.247 113.073 108.800 0.043 0.000 2.574 23 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.301 23 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.301 23 G C 0.368 175.328 174.900 0.100 0.000 1.166 23 G CA 0.531 45.664 45.100 0.056 0.000 0.971 23 G HN 0.675 nan 8.290 nan 0.000 0.542 24 N N 2.046 120.790 118.700 0.073 0.000 2.338 24 N HA 0.326 5.066 4.740 -0.000 0.000 0.251 24 N C 0.259 175.797 175.510 0.047 0.000 1.199 24 N CA 1.055 54.147 53.050 0.070 0.000 0.879 24 N CB 1.073 39.585 38.487 0.042 0.000 1.159 24 N HN 1.095 nan 8.380 nan 0.000 0.514 25 T N -3.159 111.427 114.554 0.053 0.000 2.900 25 T HA 0.461 4.811 4.350 -0.000 0.000 0.303 25 T C -0.393 174.330 174.700 0.038 0.000 1.142 25 T CA -0.624 61.496 62.100 0.033 0.000 1.007 25 T CB 1.876 70.756 68.868 0.021 0.000 1.156 25 T HN -0.227 nan 8.240 nan 0.000 0.490 26 V N 4.260 124.188 119.914 0.023 0.000 2.455 26 V HA 0.237 4.357 4.120 -0.000 0.000 0.273 26 V C 1.655 177.752 176.094 0.005 0.000 1.045 26 V CA -0.467 61.843 62.300 0.017 0.000 0.976 26 V CB 0.548 32.374 31.823 0.005 0.000 0.993 26 V HN 1.075 nan 8.190 nan 0.000 0.475 27 M N 4.249 123.850 119.600 0.002 0.000 2.102 27 M HA 0.110 4.590 4.480 -0.000 0.000 0.259 27 M C 0.999 177.287 176.300 -0.021 0.000 1.083 27 M CA 1.728 57.024 55.300 -0.006 0.000 1.141 27 M CB 0.236 32.833 32.600 -0.004 0.000 1.318 27 M HN 0.556 nan 8.290 nan 0.000 0.421 28 K N -0.996 119.382 120.400 -0.035 0.000 2.435 28 K HA 0.430 4.750 4.320 -0.000 0.000 0.251 28 K C -0.133 176.411 176.600 -0.093 0.000 0.954 28 K CA -0.125 56.122 56.287 -0.066 0.000 0.820 28 K CB 1.910 34.366 32.500 -0.073 0.000 1.292 28 K HN 0.258 nan 8.250 nan 0.000 0.436 29 G N 1.345 110.061 108.800 -0.139 0.000 3.228 29 G HA2 0.032 3.992 3.960 -0.000 0.000 0.245 29 G HA3 0.032 3.992 3.960 -0.000 0.000 0.245 29 G C -0.292 174.376 174.900 -0.386 0.000 1.051 29 G CA -0.340 44.658 45.100 -0.170 0.000 0.809 29 G HN 0.781 nan 8.290 nan 0.000 0.531 30 N N 0.020 118.401 118.700 -0.532 0.000 2.723 30 N HA 0.300 5.040 4.740 -0.000 0.000 0.290 30 N C -1.009 174.091 175.510 -0.683 0.000 1.882 30 N CA -0.485 51.868 53.050 -1.161 0.000 0.851 30 N CB 1.682 39.526 38.487 -1.072 0.000 1.234 30 N HN -0.160 nan 8.380 nan 0.000 0.491 31 V N 1.036 120.718 119.914 -0.386 0.000 2.432 31 V HA 0.110 4.230 4.120 -0.000 0.000 0.271 31 V C 0.815 176.907 176.094 -0.004 0.000 1.046 31 V CA -0.513 61.702 62.300 -0.141 0.000 0.945 31 V CB 1.129 32.897 31.823 -0.092 0.000 0.992 31 V HN 0.472 nan 8.190 nan 0.000 0.471 32 K N 4.798 125.239 120.400 0.068 0.000 2.245 32 K HA 0.111 4.431 4.320 -0.000 0.000 0.281 32 K C 0.851 177.542 176.600 0.153 0.000 1.079 32 K CA 0.078 56.461 56.287 0.160 0.000 1.000 32 K CB 0.140 32.723 32.500 0.138 0.000 1.038 32 K HN 0.612 nan 8.250 nan 0.000 0.430 33 K N 1.192 121.657 120.400 0.109 0.000 2.314 33 K HA 0.056 4.376 4.320 -0.000 0.000 0.198 33 K C 0.221 176.902 176.600 0.135 0.000 1.045 33 K CA 0.324 56.611 56.287 -0.000 0.000 0.988 33 K CB 0.638 33.077 32.500 -0.101 0.000 0.783 33 K HN 0.224 nan 8.250 nan 0.000 0.484 34 V N 2.523 122.519 119.914 0.137 0.000 2.581 34 V HA 0.384 4.504 4.120 -0.000 0.000 0.303 34 V C -0.099 176.036 176.094 0.068 0.000 1.041 34 V CA -0.875 61.492 62.300 0.111 0.000 0.907 34 V CB 1.581 33.447 31.823 0.072 0.000 0.994 34 V HN 0.285 nan 8.190 nan 0.000 0.442 35 R N 3.498 123.991 120.500 -0.011 0.000 3.132 35 R HA 0.799 5.139 4.340 -0.000 0.000 0.257 35 R C -1.134 175.090 176.300 -0.125 0.000 1.203 35 R CA -1.274 54.780 56.100 -0.076 0.000 1.008 35 R CB 1.783 32.005 30.300 -0.130 0.000 1.378 35 R HN 0.504 nan 8.270 nan 0.000 0.448 36 R N -0.112 120.305 120.500 -0.138 0.000 2.905 36 R HA 0.767 5.107 4.340 -0.000 0.000 0.260 36 R C -0.981 175.252 176.300 -0.111 0.000 1.086 36 R CA -0.998 55.039 56.100 -0.104 0.000 0.978 36 R CB 2.174 32.444 30.300 -0.051 0.000 1.215 36 R HN 0.657 nan 8.270 nan 0.000 0.480 37 L N -3.056 118.146 121.223 -0.035 0.000 3.075 37 L HA 0.404 4.744 4.340 -0.000 0.000 0.274 37 L C -0.998 175.949 176.870 0.127 0.000 1.006 37 L CA -1.136 53.718 54.840 0.022 0.000 0.972 37 L CB 0.894 42.962 42.059 0.014 0.000 1.515 37 L HN 0.699 nan 8.230 nan 0.000 0.402 38 Y N 1.736 122.003 120.300 -0.055 0.000 3.178 38 Y HA -0.248 4.302 4.550 -0.000 0.000 0.200 38 Y C 0.311 176.179 175.900 -0.054 0.000 1.427 38 Y CA 1.196 59.253 58.100 -0.071 0.000 1.250 38 Y CB -1.652 36.741 38.460 -0.112 0.000 1.421 38 Y HN 0.989 nan 8.280 nan 0.000 0.506 39 N N 0.851 119.497 118.700 -0.089 0.000 2.699 39 N HA -0.185 4.555 4.740 -0.000 0.000 0.257 39 N C -0.110 175.362 175.510 -0.063 0.000 1.077 39 N CA 1.417 54.398 53.050 -0.115 0.000 0.702 39 N CB -1.162 37.197 38.487 -0.214 0.000 0.886 39 N HN 0.637 nan 8.380 nan 0.000 0.549 40 D N -1.622 118.762 120.400 -0.027 0.000 2.978 40 D HA -0.264 4.376 4.640 -0.000 0.000 0.226 40 D C 1.008 177.301 176.300 -0.010 0.000 1.189 40 D CA 1.734 55.723 54.000 -0.018 0.000 0.810 40 D CB -0.095 40.690 40.800 -0.025 0.000 1.096 40 D HN 0.679 nan 8.370 nan 0.000 0.414 41 K N -0.962 119.445 120.400 0.012 0.000 2.128 41 K HA 0.113 4.433 4.320 -0.000 0.000 0.202 41 K C 0.459 177.086 176.600 0.045 0.000 1.050 41 K CA 0.529 56.835 56.287 0.031 0.000 0.966 41 K CB 0.683 33.231 32.500 0.080 0.000 0.759 41 K HN -0.016 nan 8.250 nan 0.000 0.454 42 V N 4.457 124.427 119.914 0.093 0.000 2.348 42 V HA 0.207 4.327 4.120 -0.000 0.000 0.270 42 V C 0.077 176.192 176.094 0.035 0.000 1.037 42 V CA -0.663 61.685 62.300 0.080 0.000 0.872 42 V CB 0.489 32.396 31.823 0.140 0.000 1.002 42 V HN 0.167 nan 8.190 nan 0.000 0.464 43 I N 2.787 123.361 120.570 0.006 0.000 2.577 43 I HA 0.972 5.142 4.170 -0.000 0.000 0.300 43 I C 0.134 176.234 176.117 -0.029 0.000 0.990 43 I CA -0.260 61.027 61.300 -0.022 0.000 1.283 43 I CB 1.569 39.559 38.000 -0.017 0.000 1.411 43 I HN 0.600 nan 8.210 nan 0.000 0.515 44 A N 2.870 125.642 122.820 -0.080 0.000 2.610 44 A HA 0.920 5.240 4.320 -0.000 0.000 0.291 44 A C -0.643 176.936 177.584 -0.009 0.000 1.086 44 A CA -0.179 51.811 52.037 -0.079 0.000 0.677 44 A CB 1.268 20.116 19.000 -0.254 0.000 1.278 44 A HN 1.202 nan 8.150 nan 0.000 0.414 45 G N -1.023 107.877 108.800 0.166 0.000 2.695 45 G HA2 0.945 4.905 3.960 -0.000 0.000 0.290 45 G HA3 0.945 4.905 3.960 -0.000 0.000 0.290 45 G C -1.097 174.129 174.900 0.544 0.000 1.410 45 G CA 0.036 45.311 45.100 0.291 0.000 0.844 45 G HN 2.028 nan 8.290 nan 0.000 0.478 46 F N -1.879 118.210 119.950 0.231 0.000 2.877 46 F HA 0.882 5.409 4.527 -0.000 0.000 0.319 46 F C -0.989 174.867 175.800 0.094 0.000 1.174 46 F CA -1.588 56.514 58.000 0.170 0.000 0.903 46 F CB 1.416 40.506 39.000 0.151 0.000 1.357 46 F HN 1.132 nan 8.300 nan 0.000 0.472 47 A N 1.224 123.960 122.820 -0.139 0.000 2.446 47 A HA 0.887 5.207 4.320 -0.000 0.000 0.282 47 A C -0.272 177.320 177.584 0.015 0.000 1.102 47 A CA 0.054 51.954 52.037 -0.227 0.000 0.737 47 A CB 0.476 19.423 19.000 -0.089 0.000 1.212 47 A HN 2.488 nan 8.150 nan 0.000 0.434 48 G N 0.408 109.209 108.800 0.001 0.000 2.352 48 G HA2 0.542 4.502 3.960 -0.000 0.000 0.283 48 G HA3 0.542 4.502 3.960 -0.000 0.000 0.283 48 G C 0.156 175.202 174.900 0.243 0.000 1.308 48 G CA 0.128 45.325 45.100 0.161 0.000 0.892 48 G HN 1.642 nan 8.290 nan 0.000 0.504 49 G N -0.633 108.276 108.800 0.181 0.000 2.321 49 G HA2 0.431 4.391 3.960 -0.000 0.000 0.237 49 G HA3 0.431 4.391 3.960 -0.000 0.000 0.237 49 G C 1.058 176.100 174.900 0.238 0.000 1.282 49 G CA 0.898 46.092 45.100 0.155 0.000 0.886 49 G HN 1.098 nan 8.290 nan 0.000 0.528 50 T N 1.859 116.549 114.554 0.226 0.000 3.155 50 T HA 0.115 4.465 4.350 -0.000 0.000 0.264 50 T C 2.172 176.959 174.700 0.144 0.000 1.160 50 T CA 1.108 63.353 62.100 0.242 0.000 1.075 50 T CB 0.124 69.111 68.868 0.199 0.000 0.921 50 T HN 0.660 nan 8.240 nan 0.000 0.533 51 A N 1.273 124.172 122.820 0.132 0.000 1.984 51 A HA 0.136 4.456 4.320 -0.000 0.000 0.203 51 A C 1.924 179.529 177.584 0.034 0.000 1.292 51 A CA 0.212 52.341 52.037 0.153 0.000 0.782 51 A CB -0.064 18.993 19.000 0.095 0.000 0.924 51 A HN 0.251 nan 8.150 nan 0.000 0.475 52 D N 1.213 121.598 120.400 -0.026 0.000 2.133 52 D HA -0.154 4.486 4.640 -0.000 0.000 0.195 52 D C 2.119 178.232 176.300 -0.311 0.000 0.997 52 D CA 1.757 55.679 54.000 -0.130 0.000 0.840 52 D CB -0.460 40.303 40.800 -0.062 0.000 0.947 52 D HN 0.421 nan 8.370 nan 0.000 0.452 53 A N 0.278 122.841 122.820 -0.430 0.000 1.877 53 A HA -0.166 4.154 4.320 -0.000 0.000 0.216 53 A C 2.241 179.546 177.584 -0.466 0.000 1.186 53 A CA 1.021 52.489 52.037 -0.948 0.000 0.620 53 A CB -1.238 16.727 19.000 -1.725 0.000 0.822 53 A HN 0.270 nan 8.150 nan 0.000 0.443 54 F N 0.713 120.487 119.950 -0.293 0.000 2.154 54 F HA -0.249 4.278 4.527 -0.000 0.000 0.301 54 F C 2.531 178.253 175.800 -0.131 0.000 1.087 54 F CA 1.691 59.617 58.000 -0.123 0.000 1.274 54 F CB 0.121 39.075 39.000 -0.076 0.000 1.009 54 F HN 0.253 nan 8.300 nan 0.000 0.485 55 T N 0.298 114.859 114.554 0.012 0.000 2.976 55 T HA -0.018 4.332 4.350 -0.000 0.000 0.257 55 T C 1.871 176.456 174.700 -0.191 0.000 1.051 55 T CA 0.756 62.799 62.100 -0.095 0.000 1.141 55 T CB -0.240 68.539 68.868 -0.148 0.000 0.881 55 T HN 0.129 nan 8.240 nan 0.000 0.461 56 L N 0.041 121.034 121.223 -0.383 0.000 1.973 56 L HA 0.001 4.341 4.340 -0.000 0.000 0.208 56 L C 2.324 179.032 176.870 -0.269 0.000 1.073 56 L CA 1.398 55.915 54.840 -0.539 0.000 0.746 56 L CB -0.692 40.814 42.059 -0.922 0.000 0.891 56 L HN 0.145 nan 8.230 nan 0.000 0.433 57 F N 0.504 120.362 119.950 -0.153 0.000 2.161 57 F HA -0.241 4.286 4.527 -0.000 0.000 0.300 57 F C 2.545 178.393 175.800 0.080 0.000 1.089 57 F CA 1.413 59.409 58.000 -0.006 0.000 1.282 57 F CB -0.838 38.117 39.000 -0.075 0.000 1.010 57 F HN 0.125 nan 8.300 nan 0.000 0.485 58 E N 0.762 121.090 120.200 0.214 0.000 2.035 58 E HA -0.257 4.093 4.350 -0.000 0.000 0.204 58 E C 2.148 178.815 176.600 0.112 0.000 1.025 58 E CA 1.523 58.016 56.400 0.156 0.000 0.835 58 E CB -0.790 28.968 29.700 0.095 0.000 0.764 58 E HN 0.223 nan 8.360 nan 0.000 0.457 59 L N -0.145 121.117 121.223 0.064 0.000 2.131 59 L HA -0.057 4.283 4.340 -0.000 0.000 0.210 59 L C 2.120 179.054 176.870 0.106 0.000 1.092 59 L CA 1.711 56.582 54.840 0.051 0.000 0.759 59 L CB -0.859 41.200 42.059 -0.001 0.000 0.903 59 L HN 0.290 nan 8.230 nan 0.000 0.435 60 F N 0.203 120.152 119.950 -0.000 0.000 2.365 60 F HA -0.089 4.438 4.527 -0.000 0.000 0.300 60 F C 2.297 178.103 175.800 0.010 0.000 1.090 60 F CA 1.160 59.166 58.000 0.010 0.000 1.408 60 F CB -0.095 38.954 39.000 0.082 0.000 1.060 60 F HN 0.206 nan 8.300 nan 0.000 0.534 61 E N 0.256 120.483 120.200 0.045 0.000 2.047 61 E HA -0.170 4.180 4.350 -0.000 0.000 0.191 61 E C 2.332 178.926 176.600 -0.009 0.000 0.987 61 E CA 1.062 57.472 56.400 0.017 0.000 0.799 61 E CB -0.199 29.565 29.700 0.105 0.000 0.752 61 E HN 0.462 nan 8.360 nan 0.000 0.449 62 R N 0.878 121.382 120.500 0.006 0.000 2.064 62 R HA -0.059 4.281 4.340 -0.000 0.000 0.228 62 R C 2.401 178.690 176.300 -0.017 0.000 1.144 62 R CA 0.963 57.075 56.100 0.019 0.000 0.932 62 R CB -0.226 30.092 30.300 0.030 0.000 0.833 62 R HN -0.055 nan 8.270 nan 0.000 0.429 63 K N 1.061 121.427 120.400 -0.058 0.000 2.097 63 K HA -0.230 4.090 4.320 -0.000 0.000 0.214 63 K C 2.166 178.683 176.600 -0.138 0.000 1.052 63 K CA 1.565 57.801 56.287 -0.085 0.000 0.932 63 K CB -0.679 31.742 32.500 -0.132 0.000 0.716 63 K HN 0.233 nan 8.250 nan 0.000 0.455 64 L N 0.909 121.896 121.223 -0.394 0.000 2.013 64 L HA -0.244 4.096 4.340 -0.000 0.000 0.212 64 L C 2.436 179.216 176.870 -0.151 0.000 1.073 64 L CA 1.558 56.054 54.840 -0.574 0.000 0.753 64 L CB -0.436 40.725 42.059 -1.496 0.000 0.890 64 L HN 0.284 nan 8.230 nan 0.000 0.432 65 E N -0.326 119.911 120.200 0.062 0.000 2.051 65 E HA -0.245 4.105 4.350 -0.000 0.000 0.192 65 E C 2.195 178.865 176.600 0.118 0.000 0.991 65 E CA 1.409 57.923 56.400 0.191 0.000 0.799 65 E CB -0.182 29.616 29.700 0.164 0.000 0.748 65 E HN 0.477 nan 8.360 nan 0.000 0.449 66 M N 0.003 119.681 119.600 0.129 0.000 2.549 66 M HA -0.071 4.409 4.480 -0.000 0.000 0.260 66 M C 0.077 176.422 176.300 0.076 0.000 1.076 66 M CA 0.959 56.341 55.300 0.137 0.000 1.090 66 M CB 0.117 32.853 32.600 0.227 0.000 1.418 66 M HN 0.058 nan 8.290 nan 0.000 0.486 67 H N -0.167 118.894 119.070 -0.015 0.000 2.439 67 H HA 0.250 4.806 4.556 -0.000 0.000 0.228 67 H C -0.677 174.662 175.328 0.018 0.000 1.423 67 H CA -0.679 55.366 56.048 -0.005 0.000 1.386 67 H CB -0.135 29.621 29.762 -0.010 0.000 1.641 67 H HN 0.137 nan 8.280 nan 0.000 0.508 68 Q N 1.126 120.988 119.800 0.104 0.000 2.348 68 Q HA -0.259 4.081 4.340 -0.000 0.000 0.370 68 Q C 1.333 177.417 176.000 0.140 0.000 1.260 68 Q CA 0.854 56.727 55.803 0.117 0.000 1.207 68 Q CB -0.961 27.828 28.738 0.085 0.000 1.397 68 Q HN 1.045 nan 8.270 nan 0.000 0.315 69 G N 0.794 109.665 108.800 0.118 0.000 2.271 69 G HA2 -0.397 3.563 3.960 -0.000 0.000 0.283 69 G HA3 -0.397 3.563 3.960 -0.000 0.000 0.283 69 G C 0.122 174.999 174.900 -0.038 0.000 1.002 69 G CA 0.715 45.806 45.100 -0.016 0.000 0.701 69 G HN 0.817 nan 8.290 nan 0.000 0.528 70 H N 1.315 120.368 119.070 -0.028 0.000 3.513 70 H HA 0.124 4.680 4.556 -0.000 0.000 0.253 70 H C 1.853 177.159 175.328 -0.037 0.000 1.514 70 H CA 0.190 56.236 56.048 -0.005 0.000 1.565 70 H CB -0.223 29.562 29.762 0.039 0.000 1.776 70 H HN 0.224 nan 8.280 nan 0.000 0.562 71 L N 4.851 125.974 121.223 -0.166 0.000 2.082 71 L HA -0.301 4.039 4.340 -0.000 0.000 0.223 71 L C 1.844 178.740 176.870 0.042 0.000 1.086 71 L CA 1.909 56.705 54.840 -0.073 0.000 0.793 71 L CB -0.879 41.142 42.059 -0.063 0.000 0.896 71 L HN 0.421 nan 8.230 nan 0.000 0.441 72 V N -0.125 119.767 119.914 -0.036 0.000 2.287 72 V HA -0.268 3.852 4.120 -0.000 0.000 0.248 72 V C 2.679 178.919 176.094 0.243 0.000 1.053 72 V CA 1.951 64.327 62.300 0.126 0.000 1.027 72 V CB -0.693 31.226 31.823 0.159 0.000 0.646 72 V HN 0.383 nan 8.190 nan 0.000 0.447 73 K N 0.199 120.861 120.400 0.436 0.000 2.137 73 K HA 0.190 4.510 4.320 -0.000 0.000 0.202 73 K C 2.268 178.842 176.600 -0.043 0.000 1.052 73 K CA 1.244 57.632 56.287 0.168 0.000 0.961 73 K CB -0.634 31.941 32.500 0.125 0.000 0.741 73 K HN 0.443 nan 8.250 nan 0.000 0.452 74 A N 1.213 124.020 122.820 -0.021 0.000 2.070 74 A HA -0.064 4.256 4.320 -0.000 0.000 0.220 74 A C 2.215 179.809 177.584 0.016 0.000 1.159 74 A CA 1.945 53.871 52.037 -0.186 0.000 0.656 74 A CB -0.293 18.521 19.000 -0.311 0.000 0.800 74 A HN 0.277 nan 8.150 nan 0.000 0.453 75 A N -1.271 121.680 122.820 0.218 0.000 1.924 75 A HA 0.199 4.519 4.320 -0.000 0.000 0.211 75 A C 2.140 179.810 177.584 0.144 0.000 1.198 75 A CA 1.061 53.303 52.037 0.342 0.000 0.657 75 A CB -0.869 18.300 19.000 0.282 0.000 0.852 75 A HN 0.516 nan 8.150 nan 0.000 0.454 76 V N 0.404 120.368 119.914 0.083 0.000 2.469 76 V HA -0.204 3.916 4.120 -0.000 0.000 0.251 76 V C 2.351 178.457 176.094 0.021 0.000 1.064 76 V CA 2.514 64.843 62.300 0.049 0.000 1.066 76 V CB -0.476 31.374 31.823 0.045 0.000 0.667 76 V HN 0.532 nan 8.190 nan 0.000 0.461 77 E N -0.534 119.637 120.200 -0.049 0.000 2.158 77 E HA -0.113 4.237 4.350 -0.000 0.000 0.191 77 E C 1.982 178.592 176.600 0.017 0.000 0.982 77 E CA 0.986 57.345 56.400 -0.068 0.000 0.823 77 E CB -0.409 29.127 29.700 -0.273 0.000 0.766 77 E HN 0.527 nan 8.360 nan 0.000 0.468 78 L N 1.392 122.655 121.223 0.067 0.000 1.970 78 L HA -0.106 4.234 4.340 -0.000 0.000 0.212 78 L C 2.170 179.146 176.870 0.178 0.000 1.071 78 L CA 2.437 57.358 54.840 0.135 0.000 0.751 78 L CB -1.142 41.057 42.059 0.235 0.000 0.889 78 L HN 0.044 nan 8.230 nan 0.000 0.432 79 A N -0.921 122.015 122.820 0.195 0.000 2.076 79 A HA -0.209 4.111 4.320 -0.000 0.000 0.220 79 A C 2.319 179.998 177.584 0.159 0.000 1.160 79 A CA 1.621 53.795 52.037 0.228 0.000 0.653 79 A CB -0.639 18.427 19.000 0.111 0.000 0.801 79 A HN 0.445 nan 8.150 nan 0.000 0.455 80 K N 0.223 120.687 120.400 0.107 0.000 2.057 80 K HA -0.144 4.176 4.320 -0.000 0.000 0.206 80 K C 1.256 177.913 176.600 0.095 0.000 1.050 80 K CA 1.712 58.045 56.287 0.076 0.000 0.935 80 K CB -0.394 32.137 32.500 0.052 0.000 0.715 80 K HN 0.451 nan 8.250 nan 0.000 0.439 81 D N -0.399 120.067 120.400 0.110 0.000 2.084 81 D HA -0.182 4.458 4.640 -0.000 0.000 0.196 81 D C 1.639 178.043 176.300 0.173 0.000 0.985 81 D CA 0.586 54.649 54.000 0.104 0.000 0.826 81 D CB -0.478 40.363 40.800 0.069 0.000 0.978 81 D HN 0.245 nan 8.370 nan 0.000 0.456 82 W N 2.229 123.521 121.300 -0.014 0.000 2.290 82 W HA -0.192 4.468 4.660 -0.000 0.000 0.311 82 W C 2.180 178.687 176.519 -0.021 0.000 1.238 82 W CA 1.228 58.559 57.345 -0.023 0.000 1.255 82 W CB -0.281 29.158 29.460 -0.035 0.000 1.145 82 W HN -0.087 nan 8.180 nan 0.000 0.506 83 R N -0.766 119.846 120.500 0.186 0.000 2.156 83 R HA -0.008 4.332 4.340 -0.000 0.000 0.207 83 R C 2.098 178.429 176.300 0.051 0.000 1.040 83 R CA 1.754 57.876 56.100 0.038 0.000 1.013 83 R CB -0.752 29.525 30.300 -0.038 0.000 0.931 83 R HN 0.073 nan 8.270 nan 0.000 0.465 84 T N 0.805 115.398 114.554 0.065 0.000 2.894 84 T HA -0.053 4.297 4.350 -0.000 0.000 0.258 84 T C 0.634 175.364 174.700 0.050 0.000 1.043 84 T CA 0.450 62.578 62.100 0.047 0.000 1.141 84 T CB -0.180 68.713 68.868 0.042 0.000 0.873 84 T HN 0.234 nan 8.240 nan 0.000 0.449 85 D N 0.853 121.293 120.400 0.067 0.000 2.399 85 D HA 0.041 4.681 4.640 -0.000 0.000 0.241 85 D C 1.144 177.477 176.300 0.056 0.000 1.133 85 D CA -0.040 53.992 54.000 0.054 0.000 0.890 85 D CB 0.919 41.750 40.800 0.052 0.000 1.201 85 D HN 0.050 nan 8.370 nan 0.000 0.432 86 R N 2.868 123.390 120.500 0.037 0.000 2.052 86 R HA -0.072 4.268 4.340 -0.000 0.000 0.226 86 R C 2.268 178.589 176.300 0.034 0.000 1.145 86 R CA 0.553 56.673 56.100 0.034 0.000 0.952 86 R CB -0.058 30.255 30.300 0.021 0.000 0.847 86 R HN 0.543 nan 8.270 nan 0.000 0.431 87 M N 1.095 120.708 119.600 0.021 0.000 2.226 87 M HA -0.268 4.212 4.480 -0.000 0.000 0.257 87 M C 2.476 178.785 176.300 0.015 0.000 1.070 87 M CA 1.825 57.131 55.300 0.010 0.000 1.087 87 M CB -1.263 31.335 32.600 -0.003 0.000 1.278 87 M HN 0.228 nan 8.290 nan 0.000 0.426 88 L N -0.813 120.420 121.223 0.017 0.000 2.043 88 L HA -0.222 4.118 4.340 -0.000 0.000 0.212 88 L C 2.673 179.614 176.870 0.118 0.000 1.075 88 L CA 1.319 56.167 54.840 0.012 0.000 0.752 88 L CB -0.755 41.310 42.059 0.010 0.000 0.891 88 L HN 0.367 nan 8.230 nan 0.000 0.432 89 R N 0.250 120.840 120.500 0.151 0.000 2.316 89 R HA -0.168 4.172 4.340 -0.000 0.000 0.232 89 R C 2.033 178.422 176.300 0.148 0.000 1.137 89 R CA 0.930 57.139 56.100 0.181 0.000 1.012 89 R CB 0.103 30.463 30.300 0.099 0.000 0.859 89 R HN 0.228 nan 8.270 nan 0.000 0.474 90 K N 0.409 120.871 120.400 0.103 0.000 2.116 90 K HA -0.037 4.283 4.320 -0.000 0.000 0.203 90 K C 0.546 177.204 176.600 0.097 0.000 1.052 90 K CA 0.533 56.865 56.287 0.076 0.000 0.952 90 K CB -0.244 32.280 32.500 0.040 0.000 0.729 90 K HN 0.151 nan 8.250 nan 0.000 0.446 91 L N 1.766 123.056 121.223 0.112 0.000 2.319 91 L HA 0.288 4.628 4.340 -0.000 0.000 0.280 91 L C -0.090 176.959 176.870 0.298 0.000 1.099 91 L CA -0.531 54.378 54.840 0.114 0.000 0.828 91 L CB 0.203 42.251 42.059 -0.020 0.000 1.150 91 L HN 0.075 nan 8.230 nan 0.000 0.442 92 E N 2.439 122.781 120.200 0.237 0.000 2.199 92 E HA 0.928 5.278 4.350 -0.000 0.000 0.269 92 E C -0.777 175.989 176.600 0.277 0.000 0.899 92 E CA -0.995 55.579 56.400 0.289 0.000 0.772 92 E CB 2.059 31.833 29.700 0.125 0.000 1.155 92 E HN 0.914 nan 8.360 nan 0.000 0.408 93 A N 2.897 125.957 122.820 0.401 0.000 2.483 93 A HA 0.580 4.900 4.320 -0.000 0.000 0.306 93 A C -1.754 176.010 177.584 0.301 0.000 1.137 93 A CA -0.961 51.264 52.037 0.313 0.000 0.626 93 A CB 1.079 20.254 19.000 0.291 0.000 1.352 93 A HN 0.535 nan 8.150 nan 0.000 0.508 94 L N 0.949 122.320 121.223 0.246 0.000 2.490 94 L HA 0.349 4.689 4.340 -0.000 0.000 0.256 94 L C -1.518 175.477 176.870 0.207 0.000 1.089 94 L CA -0.430 54.515 54.840 0.175 0.000 0.916 94 L CB 1.158 43.262 42.059 0.075 0.000 1.188 94 L HN 0.541 nan 8.230 nan 0.000 0.476 95 L N 2.813 124.167 121.223 0.218 0.000 2.360 95 L HA 0.428 4.768 4.340 -0.000 0.000 0.276 95 L C 0.643 177.593 176.870 0.133 0.000 1.121 95 L CA 0.448 55.395 54.840 0.178 0.000 0.845 95 L CB 1.085 43.161 42.059 0.028 0.000 1.143 95 L HN 0.513 nan 8.230 nan 0.000 0.452 96 A N 4.568 127.491 122.820 0.171 0.000 2.273 96 A HA 0.762 5.082 4.320 -0.000 0.000 0.315 96 A C -0.717 176.909 177.584 0.070 0.000 1.256 96 A CA -0.490 51.602 52.037 0.092 0.000 0.851 96 A CB 0.827 19.882 19.000 0.091 0.000 1.172 96 A HN 0.416 nan 8.150 nan 0.000 0.508 97 V N 1.479 121.400 119.914 0.011 0.000 2.680 97 V HA 0.883 5.003 4.120 -0.000 0.000 0.309 97 V C 0.248 176.358 176.094 0.026 0.000 1.052 97 V CA 0.048 62.350 62.300 0.003 0.000 0.908 97 V CB 1.646 33.410 31.823 -0.100 0.000 1.001 97 V HN 1.385 nan 8.190 nan 0.000 0.431 98 A N 3.574 126.412 122.820 0.031 0.000 2.609 98 A HA 0.997 5.317 4.320 -0.000 0.000 0.291 98 A C -1.509 176.061 177.584 -0.024 0.000 1.096 98 A CA -0.398 51.640 52.037 0.002 0.000 0.684 98 A CB 2.128 21.125 19.000 -0.005 0.000 1.282 98 A HN 0.902 nan 8.150 nan 0.000 0.412 99 D N -0.569 119.778 120.400 -0.088 0.000 3.010 99 D HA 0.113 4.753 4.640 -0.000 0.000 0.353 99 D C 0.623 176.729 176.300 -0.324 0.000 1.415 99 D CA 0.034 53.938 54.000 -0.160 0.000 0.864 99 D CB -0.054 40.696 40.800 -0.083 0.000 1.445 99 D HN 0.443 nan 8.370 nan 0.000 0.516 100 E N 0.272 120.240 120.200 -0.387 0.000 2.113 100 E HA -0.298 4.052 4.350 -0.000 0.000 0.210 100 E C 1.684 178.085 176.600 -0.331 0.000 1.040 100 E CA 4.160 60.233 56.400 -0.545 0.000 0.847 100 E CB -0.609 28.956 29.700 -0.225 0.000 0.755 100 E HN 0.597 nan 8.360 nan 0.000 0.459 101 T N -2.610 111.847 114.554 -0.161 0.000 2.781 101 T HA 0.430 4.780 4.350 -0.000 0.000 0.252 101 T C 0.763 175.430 174.700 -0.054 0.000 1.039 101 T CA 0.477 62.532 62.100 -0.076 0.000 1.147 101 T CB -0.056 68.755 68.868 -0.095 0.000 0.865 101 T HN 0.335 nan 8.240 nan 0.000 0.423 102 A N 0.357 123.134 122.820 -0.073 0.000 2.594 102 A HA 0.735 5.055 4.320 -0.000 0.000 0.291 102 A C -0.572 176.998 177.584 -0.023 0.000 1.105 102 A CA -0.848 51.169 52.037 -0.034 0.000 0.694 102 A CB 1.647 20.631 19.000 -0.027 0.000 1.291 102 A HN 0.315 nan 8.150 nan 0.000 0.410 103 S N -0.588 115.111 115.700 -0.001 0.000 2.690 103 S HA 0.861 5.331 4.470 -0.000 0.000 0.291 103 S C -0.869 173.738 174.600 0.011 0.000 1.138 103 S CA -0.402 57.803 58.200 0.007 0.000 1.013 103 S CB 1.148 64.358 63.200 0.016 0.000 1.053 103 S HN 1.662 nan 8.310 nan 0.000 0.539 104 L N -1.242 119.988 121.223 0.012 0.000 2.992 104 L HA 0.581 4.921 4.340 -0.000 0.000 0.252 104 L C -1.927 174.946 176.870 0.005 0.000 0.983 104 L CA -0.824 54.022 54.840 0.010 0.000 1.005 104 L CB 0.029 42.097 42.059 0.014 0.000 1.506 104 L HN 0.399 nan 8.230 nan 0.000 0.414 105 I N 2.108 122.680 120.570 0.002 0.000 2.493 105 I HA 0.655 4.825 4.170 -0.000 0.000 0.298 105 I C -0.080 176.034 176.117 -0.005 0.000 0.998 105 I CA -0.611 60.690 61.300 0.002 0.000 1.137 105 I CB 1.652 39.650 38.000 -0.005 0.000 1.310 105 I HN 0.601 nan 8.210 nan 0.000 0.445 106 I N 3.784 124.361 120.570 0.012 0.000 2.740 106 I HA 0.582 4.752 4.170 -0.000 0.000 0.303 106 I C 0.297 176.376 176.117 -0.063 0.000 1.044 106 I CA -0.451 60.859 61.300 0.016 0.000 1.064 106 I CB 2.568 40.642 38.000 0.123 0.000 1.249 106 I HN 0.705 nan 8.210 nan 0.000 0.433 107 T N -0.397 113.968 114.554 -0.315 0.000 2.669 107 T HA 0.423 4.773 4.350 -0.000 0.000 0.283 107 T C 0.783 174.611 174.700 -1.454 0.000 1.019 107 T CA -0.030 61.690 62.100 -0.632 0.000 1.039 107 T CB 1.223 69.873 68.868 -0.363 0.000 1.374 107 T HN 0.663 nan 8.240 nan 0.000 0.523 108 G N 0.135 108.189 108.800 -1.244 0.000 2.430 108 G HA2 -0.049 3.911 3.960 -0.000 0.000 0.216 108 G HA3 -0.049 3.911 3.960 -0.000 0.000 0.216 108 G C 1.119 175.544 174.900 -0.791 0.000 1.146 108 G CA 0.379 44.639 45.100 -1.401 0.000 0.793 108 G HN 0.722 nan 8.290 nan 0.000 0.537 109 N N 0.344 118.750 118.700 -0.490 0.000 2.520 109 N HA 0.165 4.905 4.740 -0.000 0.000 0.185 109 N C 1.683 177.051 175.510 -0.236 0.000 1.068 109 N CA 1.204 54.084 53.050 -0.282 0.000 0.911 109 N CB 0.039 38.407 38.487 -0.198 0.000 0.961 109 N HN 0.432 nan 8.380 nan 0.000 0.446 110 G N -0.373 108.246 108.800 -0.302 0.000 2.159 110 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.227 110 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.227 110 G C -0.502 174.338 174.900 -0.100 0.000 0.986 110 G CA -0.115 44.894 45.100 -0.153 0.000 0.651 110 G HN 0.311 nan 8.290 nan 0.000 0.523 111 D N -0.692 119.629 120.400 -0.132 0.000 2.382 111 D HA 0.441 5.081 4.640 -0.000 0.000 0.240 111 D C 1.233 177.501 176.300 -0.054 0.000 1.146 111 D CA 0.566 54.516 54.000 -0.084 0.000 0.897 111 D CB 1.389 42.132 40.800 -0.095 0.000 1.197 111 D HN 0.251 nan 8.370 nan 0.000 0.432 112 V N 0.898 120.797 119.914 -0.025 0.000 3.078 112 V HA 0.088 4.208 4.120 -0.000 0.000 0.344 112 V C 0.144 176.236 176.094 -0.002 0.000 1.409 112 V CA -0.451 61.848 62.300 -0.003 0.000 1.146 112 V CB 0.228 32.063 31.823 0.020 0.000 1.126 112 V HN 0.333 nan 8.190 nan 0.000 0.513 113 V N 1.970 121.875 119.914 -0.015 0.000 2.901 113 V HA -0.199 3.921 4.120 -0.000 0.000 0.290 113 V C 0.549 176.642 176.094 -0.002 0.000 1.326 113 V CA 1.241 63.534 62.300 -0.012 0.000 1.395 113 V CB 0.247 32.057 31.823 -0.022 0.000 0.849 113 V HN 0.836 nan 8.190 nan 0.000 0.504 114 Q N 7.447 127.248 119.800 0.003 0.000 2.456 114 Q HA 0.359 4.699 4.340 -0.000 0.000 0.252 114 Q C -2.214 173.790 176.000 0.007 0.000 1.042 114 Q CA -1.823 53.985 55.803 0.008 0.000 0.766 114 Q CB 1.475 30.222 28.738 0.015 0.000 1.196 114 Q HN 0.680 nan 8.270 nan 0.000 0.504 115 P HA -0.102 nan 4.420 nan 0.000 0.261 115 P C 0.269 177.574 177.300 0.008 0.000 1.173 115 P CA 0.248 63.351 63.100 0.004 0.000 0.760 115 P CB 1.151 32.854 31.700 0.005 0.000 0.783 116 E N 3.043 123.247 120.200 0.006 0.000 2.237 116 E HA -0.269 4.081 4.350 -0.000 0.000 0.249 116 E C 0.834 177.442 176.600 0.014 0.000 1.035 116 E CA 2.076 58.481 56.400 0.009 0.000 0.992 116 E CB -0.357 29.347 29.700 0.006 0.000 0.899 116 E HN 0.545 nan 8.360 nan 0.000 0.525 117 N N 1.366 120.074 118.700 0.015 0.000 2.575 117 N HA 0.027 4.767 4.740 -0.000 0.000 0.275 117 N C -0.785 174.740 175.510 0.025 0.000 1.202 117 N CA 0.436 53.498 53.050 0.020 0.000 0.945 117 N CB 0.665 39.163 38.487 0.018 0.000 1.247 117 N HN 0.198 nan 8.380 nan 0.000 0.510 118 D N 0.184 120.598 120.400 0.024 0.000 2.983 118 D HA -0.186 4.454 4.640 -0.000 0.000 0.225 118 D C -0.372 175.943 176.300 0.026 0.000 1.174 118 D CA 0.648 54.664 54.000 0.027 0.000 0.831 118 D CB -0.906 39.918 40.800 0.040 0.000 1.104 118 D HN 0.335 nan 8.370 nan 0.000 0.421 119 L N 0.675 121.910 121.223 0.020 0.000 2.276 119 L HA 0.513 4.853 4.340 -0.000 0.000 0.286 119 L C -0.221 176.656 176.870 0.011 0.000 1.061 119 L CA -0.257 54.593 54.840 0.017 0.000 0.807 119 L CB 0.793 42.860 42.059 0.013 0.000 1.177 119 L HN 0.054 nan 8.230 nan 0.000 0.429 120 I N 4.977 125.554 120.570 0.012 0.000 2.569 120 I HA 0.705 4.875 4.170 -0.000 0.000 0.296 120 I C -0.268 175.853 176.117 0.006 0.000 1.028 120 I CA -0.750 60.555 61.300 0.009 0.000 1.082 120 I CB 2.004 40.014 38.000 0.015 0.000 1.264 120 I HN 0.745 nan 8.210 nan 0.000 0.429 121 A N 7.388 130.206 122.820 -0.003 0.000 3.307 121 A HA 0.486 4.806 4.320 -0.000 0.000 0.289 121 A C -0.423 177.147 177.584 -0.023 0.000 1.138 121 A CA -0.430 51.601 52.037 -0.010 0.000 0.860 121 A CB 0.067 19.057 19.000 -0.017 0.000 1.318 121 A HN 0.709 nan 8.150 nan 0.000 0.551 122 I N -0.818 119.745 120.570 -0.012 0.000 2.834 122 I HA 0.883 5.053 4.170 -0.000 0.000 0.305 122 I C 0.550 176.653 176.117 -0.023 0.000 1.008 122 I CA 0.197 61.485 61.300 -0.020 0.000 1.273 122 I CB 1.501 39.499 38.000 -0.003 0.000 1.432 122 I HN 1.265 nan 8.210 nan 0.000 0.557 123 G N 2.796 111.577 108.800 -0.033 0.000 2.663 123 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.686 123 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.686 123 G C 0.350 175.232 174.900 -0.031 0.000 1.246 123 G CA -0.060 45.023 45.100 -0.029 0.000 0.795 123 G HN 1.455 nan 8.290 nan 0.000 0.627 124 S N -0.408 115.290 115.700 -0.004 0.000 2.413 124 S HA -0.059 4.411 4.470 -0.000 0.000 0.237 124 S C 2.304 176.935 174.600 0.053 0.000 1.044 124 S CA 2.297 60.521 58.200 0.041 0.000 1.024 124 S CB -0.280 63.002 63.200 0.137 0.000 0.829 124 S HN 2.276 nan 8.310 nan 0.000 0.475 125 G N 0.002 108.854 108.800 0.087 0.000 3.088 125 G HA2 0.442 4.402 3.960 -0.000 0.000 0.217 125 G HA3 0.442 4.402 3.960 -0.000 0.000 0.217 125 G C 1.161 176.051 174.900 -0.017 0.000 1.159 125 G CA 0.256 45.461 45.100 0.174 0.000 0.760 125 G HN 0.622 nan 8.290 nan 0.000 0.550 126 G N 2.229 110.978 108.800 -0.085 0.000 2.553 126 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.218 126 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.218 126 G C 0.054 174.866 174.900 -0.147 0.000 1.195 126 G CA 1.346 46.392 45.100 -0.090 0.000 0.779 126 G HN 0.400 nan 8.290 nan 0.000 0.577 127 P HA -0.081 nan 4.420 nan 0.000 0.220 127 P C 1.022 178.191 177.300 -0.218 0.000 1.148 127 P CA 0.931 63.858 63.100 -0.288 0.000 0.803 127 P CB -0.086 31.386 31.700 -0.380 0.000 0.782 128 Y N -0.118 120.191 120.300 0.015 0.000 2.243 128 Y HA 0.060 4.610 4.550 -0.000 0.000 0.293 128 Y C 2.630 178.539 175.900 0.014 0.000 1.124 128 Y CA 0.465 58.574 58.100 0.015 0.000 1.159 128 Y CB -1.819 36.651 38.460 0.016 0.000 1.008 128 Y HN -0.103 nan 8.280 nan 0.000 0.527 129 A N 0.184 123.082 122.820 0.130 0.000 1.908 129 A HA -0.309 4.011 4.320 -0.000 0.000 0.218 129 A C 2.269 179.880 177.584 0.046 0.000 1.181 129 A CA 2.060 54.145 52.037 0.079 0.000 0.627 129 A CB -0.918 18.112 19.000 0.050 0.000 0.818 129 A HN 0.546 nan 8.150 nan 0.000 0.445 130 Q N -0.584 119.227 119.800 0.018 0.000 1.993 130 Q HA -0.140 4.200 4.340 -0.000 0.000 0.202 130 Q C 2.247 178.261 176.000 0.023 0.000 0.984 130 Q CA 1.881 57.689 55.803 0.008 0.000 0.837 130 Q CB -0.418 28.310 28.738 -0.017 0.000 0.902 130 Q HN 0.580 nan 8.270 nan 0.000 0.423 131 A N 0.716 123.557 122.820 0.036 0.000 1.917 131 A HA -0.223 4.097 4.320 -0.000 0.000 0.219 131 A C 2.252 179.864 177.584 0.046 0.000 1.182 131 A CA 2.131 54.196 52.037 0.047 0.000 0.633 131 A CB -1.101 17.946 19.000 0.077 0.000 0.819 131 A HN 0.602 nan 8.150 nan 0.000 0.448 132 A N -0.793 122.061 122.820 0.057 0.000 1.970 132 A HA 0.332 4.652 4.320 -0.000 0.000 0.216 132 A C 2.440 180.042 177.584 0.030 0.000 1.170 132 A CA 1.667 53.731 52.037 0.046 0.000 0.645 132 A CB -0.789 18.245 19.000 0.057 0.000 0.816 132 A HN 0.981 nan 8.150 nan 0.000 0.447 133 A N 0.155 122.992 122.820 0.028 0.000 1.872 133 A HA -0.074 4.246 4.320 -0.000 0.000 0.214 133 A C 2.168 179.760 177.584 0.015 0.000 1.187 133 A CA 1.847 53.895 52.037 0.018 0.000 0.614 133 A CB -0.461 18.548 19.000 0.016 0.000 0.826 133 A HN 0.481 nan 8.150 nan 0.000 0.442 134 R N 0.127 120.636 120.500 0.016 0.000 2.082 134 R HA -0.116 4.224 4.340 -0.000 0.000 0.234 134 R C 2.229 178.536 176.300 0.013 0.000 1.136 134 R CA 2.165 58.273 56.100 0.013 0.000 0.935 134 R CB -0.865 29.442 30.300 0.013 0.000 0.842 134 R HN 0.385 nan 8.270 nan 0.000 0.430 135 A N 0.266 123.095 122.820 0.015 0.000 1.927 135 A HA -0.203 4.117 4.320 -0.000 0.000 0.220 135 A C 2.056 179.646 177.584 0.010 0.000 1.185 135 A CA 1.794 53.840 52.037 0.014 0.000 0.639 135 A CB -0.686 18.325 19.000 0.018 0.000 0.820 135 A HN 0.347 nan 8.150 nan 0.000 0.451 136 L N -1.712 119.517 121.223 0.010 0.000 2.068 136 L HA 0.038 4.378 4.340 -0.000 0.000 0.204 136 L C 2.222 179.093 176.870 0.002 0.000 1.076 136 L CA 1.278 56.121 54.840 0.005 0.000 0.753 136 L CB -0.862 41.200 42.059 0.004 0.000 0.910 136 L HN 0.370 nan 8.230 nan 0.000 0.439 137 L N -0.662 120.563 121.223 0.004 0.000 2.353 137 L HA -0.151 4.189 4.340 -0.000 0.000 0.220 137 L C 1.984 178.856 176.870 0.004 0.000 1.133 137 L CA 1.589 56.432 54.840 0.004 0.000 0.798 137 L CB -0.415 41.648 42.059 0.008 0.000 0.922 137 L HN 0.366 nan 8.230 nan 0.000 0.445 138 E N -1.962 118.240 120.200 0.005 0.000 2.473 138 E HA 0.148 4.498 4.350 -0.000 0.000 0.204 138 E C 0.612 177.213 176.600 0.003 0.000 0.994 138 E CA 0.015 56.418 56.400 0.004 0.000 0.945 138 E CB 0.340 30.043 29.700 0.006 0.000 0.990 138 E HN 0.462 nan 8.360 nan 0.000 0.493 139 N N 0.799 119.501 118.700 0.002 0.000 2.194 139 N HA 0.042 4.782 4.740 -0.000 0.000 0.231 139 N C -0.402 175.107 175.510 -0.001 0.000 1.247 139 N CA 0.342 53.392 53.050 0.001 0.000 0.884 139 N CB 1.674 40.162 38.487 0.003 0.000 1.146 139 N HN 0.061 nan 8.380 nan 0.000 0.516 140 T N -2.719 111.833 114.554 -0.003 0.000 2.821 140 T HA 0.306 4.656 4.350 -0.000 0.000 0.306 140 T C -0.123 174.571 174.700 -0.010 0.000 1.313 140 T CA -0.553 61.544 62.100 -0.007 0.000 1.012 140 T CB 2.307 71.171 68.868 -0.007 0.000 1.298 140 T HN -0.290 nan 8.240 nan 0.000 0.502 141 E N 0.789 120.981 120.200 -0.014 0.000 2.465 141 E HA 0.280 4.630 4.350 -0.000 0.000 0.191 141 E C 0.653 177.237 176.600 -0.027 0.000 1.053 141 E CA -0.194 56.195 56.400 -0.019 0.000 0.869 141 E CB -0.126 29.562 29.700 -0.019 0.000 0.977 141 E HN 0.578 nan 8.360 nan 0.000 0.483 142 L N 1.804 123.012 121.223 -0.025 0.000 2.503 142 L HA -0.057 4.283 4.340 -0.000 0.000 0.287 142 L C 1.052 177.897 176.870 -0.041 0.000 1.252 142 L CA 0.212 55.033 54.840 -0.032 0.000 0.835 142 L CB 0.071 42.115 42.059 -0.024 0.000 1.099 142 L HN 0.030 nan 8.230 nan 0.000 0.516 143 S N 1.060 116.725 115.700 -0.058 0.000 2.632 143 S HA 0.414 4.884 4.470 -0.000 0.000 0.271 143 S C 1.035 175.602 174.600 -0.056 0.000 1.260 143 S CA -0.358 57.792 58.200 -0.082 0.000 1.010 143 S CB 1.656 64.773 63.200 -0.138 0.000 0.965 143 S HN 0.722 nan 8.310 nan 0.000 0.534 144 A N 2.129 124.923 122.820 -0.043 0.000 1.909 144 A HA -0.282 4.038 4.320 -0.000 0.000 0.221 144 A C 2.262 179.846 177.584 0.000 0.000 1.223 144 A CA 2.338 54.380 52.037 0.007 0.000 0.658 144 A CB -1.117 17.927 19.000 0.072 0.000 0.831 144 A HN 0.981 nan 8.150 nan 0.000 0.462 145 R N -0.436 120.057 120.500 -0.011 0.000 2.075 145 R HA -0.118 4.222 4.340 -0.000 0.000 0.232 145 R C 2.016 178.291 176.300 -0.042 0.000 1.126 145 R CA 1.654 57.743 56.100 -0.018 0.000 0.963 145 R CB -0.361 29.933 30.300 -0.009 0.000 0.858 145 R HN 0.667 nan 8.270 nan 0.000 0.435 146 E N 0.305 120.478 120.200 -0.046 0.000 2.160 146 E HA -0.176 4.174 4.350 -0.000 0.000 0.195 146 E C 1.885 178.460 176.600 -0.042 0.000 0.991 146 E CA 1.007 57.379 56.400 -0.046 0.000 0.810 146 E CB 0.074 29.748 29.700 -0.043 0.000 0.742 146 E HN 0.329 nan 8.360 nan 0.000 0.466 147 I N 0.831 121.382 120.570 -0.033 0.000 2.110 147 I HA -0.220 3.950 4.170 -0.000 0.000 0.236 147 I C 2.514 178.614 176.117 -0.029 0.000 1.068 147 I CA 1.272 62.559 61.300 -0.022 0.000 1.333 147 I CB -1.496 36.498 38.000 -0.010 0.000 1.054 147 I HN 0.048 nan 8.210 nan 0.000 0.402 148 A N 0.152 122.953 122.820 -0.032 0.000 1.986 148 A HA -0.226 4.094 4.320 -0.000 0.000 0.220 148 A C 2.233 179.757 177.584 -0.099 0.000 1.171 148 A CA 1.654 53.665 52.037 -0.043 0.000 0.640 148 A CB -0.459 18.521 19.000 -0.034 0.000 0.811 148 A HN 0.443 nan 8.150 nan 0.000 0.451 149 E N 0.014 120.134 120.200 -0.132 0.000 2.005 149 E HA -0.119 4.231 4.350 -0.000 0.000 0.191 149 E C 2.044 178.559 176.600 -0.142 0.000 0.987 149 E CA 1.210 57.469 56.400 -0.235 0.000 0.814 149 E CB -0.399 29.189 29.700 -0.188 0.000 0.772 149 E HN 0.643 nan 8.360 nan 0.000 0.453 150 K N 0.721 121.081 120.400 -0.066 0.000 2.089 150 K HA -0.184 4.136 4.320 -0.000 0.000 0.210 150 K C 2.119 178.724 176.600 0.009 0.000 1.048 150 K CA 1.469 57.748 56.287 -0.013 0.000 0.926 150 K CB -0.230 32.266 32.500 -0.008 0.000 0.714 150 K HN 0.080 nan 8.250 nan 0.000 0.448 151 A N 1.330 124.148 122.820 -0.003 0.000 1.933 151 A HA -0.139 4.181 4.320 -0.000 0.000 0.218 151 A C 2.114 179.723 177.584 0.042 0.000 1.175 151 A CA 1.157 53.207 52.037 0.021 0.000 0.628 151 A CB -0.515 18.493 19.000 0.013 0.000 0.814 151 A HN 0.242 nan 8.150 nan 0.000 0.444 152 L N -0.791 120.442 121.223 0.017 0.000 2.109 152 L HA -0.153 4.187 4.340 -0.000 0.000 0.207 152 L C 1.886 178.856 176.870 0.168 0.000 1.086 152 L CA 1.466 56.355 54.840 0.082 0.000 0.760 152 L CB -0.367 41.711 42.059 0.031 0.000 0.910 152 L HN 0.318 nan 8.230 nan 0.000 0.437 153 D N -0.090 120.420 120.400 0.183 0.000 2.117 153 D HA -0.188 4.452 4.640 -0.000 0.000 0.197 153 D C 2.044 178.460 176.300 0.194 0.000 0.987 153 D CA 1.046 55.215 54.000 0.282 0.000 0.829 153 D CB -0.013 40.942 40.800 0.259 0.000 0.961 153 D HN 0.156 nan 8.370 nan 0.000 0.460 154 I N 1.318 121.961 120.570 0.121 0.000 2.099 154 I HA -0.287 3.883 4.170 -0.000 0.000 0.239 154 I C 2.316 178.478 176.117 0.074 0.000 1.066 154 I CA 1.233 62.586 61.300 0.089 0.000 1.324 154 I CB -0.710 37.334 38.000 0.073 0.000 1.037 154 I HN -0.063 nan 8.210 nan 0.000 0.401 155 A N 0.145 123.020 122.820 0.091 0.000 1.849 155 A HA -0.209 4.111 4.320 -0.000 0.000 0.217 155 A C 2.501 180.094 177.584 0.015 0.000 1.202 155 A CA 2.198 54.302 52.037 0.112 0.000 0.629 155 A CB -1.772 17.316 19.000 0.146 0.000 0.834 155 A HN 0.479 nan 8.150 nan 0.000 0.447 156 G N -0.561 108.196 108.800 -0.072 0.000 2.517 156 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.222 156 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.222 156 G C 0.987 175.803 174.900 -0.140 0.000 1.109 156 G CA 1.399 46.337 45.100 -0.271 0.000 0.746 156 G HN 0.517 nan 8.290 nan 0.000 0.576 157 D N -0.066 120.355 120.400 0.035 0.000 2.277 157 D HA 0.044 4.684 4.640 -0.000 0.000 0.208 157 D C 2.373 178.657 176.300 -0.027 0.000 0.962 157 D CA 0.418 54.481 54.000 0.105 0.000 0.865 157 D CB 0.178 41.048 40.800 0.117 0.000 0.939 157 D HN 0.453 nan 8.370 nan 0.000 0.510 158 I N -0.544 119.957 120.570 -0.116 0.000 3.445 158 I HA 0.030 4.200 4.170 -0.000 0.000 0.288 158 I C 0.890 176.834 176.117 -0.290 0.000 1.198 158 I CA -0.047 61.097 61.300 -0.261 0.000 1.417 158 I CB 0.616 38.328 38.000 -0.480 0.000 1.205 158 I HN -0.101 nan 8.210 nan 0.000 0.448 159 C N 3.156 122.337 119.300 -0.198 0.000 2.566 159 C HA 0.178 4.638 4.460 -0.000 0.000 0.393 159 C C 2.061 176.988 174.990 -0.105 0.000 1.309 159 C CA -0.621 58.358 59.018 -0.065 0.000 1.801 159 C CB -0.361 27.467 27.740 0.146 0.000 2.493 159 C HN 0.306 nan 8.230 nan 0.000 0.575 160 I N 5.006 125.445 120.570 -0.219 0.000 2.614 160 I HA -0.091 4.079 4.170 -0.000 0.000 0.258 160 I C 1.099 176.960 176.117 -0.427 0.000 1.189 160 I CA 1.726 62.801 61.300 -0.375 0.000 1.462 160 I CB -0.820 36.838 38.000 -0.571 0.000 1.092 160 I HN 0.746 nan 8.210 nan 0.000 0.442 161 Y N 0.129 120.437 120.300 0.013 0.000 2.524 161 Y HA 0.212 4.762 4.550 -0.000 0.000 0.266 161 Y C 0.651 176.546 175.900 -0.008 0.000 1.180 161 Y CA -0.297 57.806 58.100 0.004 0.000 1.244 161 Y CB -0.080 38.388 38.460 0.013 0.000 1.125 161 Y HN -0.113 nan 8.280 nan 0.000 0.524 162 T N 1.484 116.074 114.554 0.059 0.000 2.848 162 T HA 0.340 4.690 4.350 -0.000 0.000 0.285 162 T C -0.346 174.298 174.700 -0.093 0.000 0.995 162 T CA -0.965 61.137 62.100 0.004 0.000 0.970 162 T CB 1.332 70.211 68.868 0.018 0.000 0.976 162 T HN 0.243 nan 8.240 nan 0.000 0.441 163 N N 0.656 119.291 118.700 -0.109 0.000 2.725 163 N HA 0.346 5.086 4.740 -0.000 0.000 0.312 163 N C -0.221 175.080 175.510 -0.349 0.000 1.295 163 N CA -0.777 52.184 53.050 -0.148 0.000 0.914 163 N CB 0.226 38.704 38.487 -0.014 0.000 1.177 163 N HN 0.528 nan 8.380 nan 0.000 0.601 164 H N -2.264 116.764 119.070 -0.071 0.000 2.505 164 H HA 0.311 4.867 4.556 -0.000 0.000 0.289 164 H C -1.077 174.012 175.328 -0.399 0.000 1.052 164 H CA -0.592 55.318 56.048 -0.230 0.000 1.156 164 H CB -0.389 29.311 29.762 -0.103 0.000 1.507 164 H HN 0.407 nan 8.280 nan 0.000 0.548 165 F N 2.344 122.106 119.950 -0.313 0.000 2.410 165 F HA 0.270 4.797 4.527 -0.000 0.000 0.348 165 F C -0.070 175.532 175.800 -0.330 0.000 1.106 165 F CA -0.493 57.367 58.000 -0.233 0.000 1.163 165 F CB 0.401 39.342 39.000 -0.098 0.000 1.129 165 F HN 0.168 nan 8.300 nan 0.000 0.516 166 H N 2.680 121.510 119.070 -0.400 0.000 2.771 166 H HA 0.553 5.109 4.556 -0.000 0.000 0.344 166 H C -0.784 174.366 175.328 -0.297 0.000 1.260 166 H CA -1.185 54.736 56.048 -0.211 0.000 1.276 166 H CB 1.950 31.630 29.762 -0.137 0.000 1.881 166 H HN 0.481 nan 8.280 nan 0.000 0.615 167 T N 1.930 116.521 114.554 0.061 0.000 3.706 167 T HA 0.213 4.563 4.350 -0.000 0.000 0.292 167 T C -0.325 174.395 174.700 0.033 0.000 0.693 167 T CA -0.499 61.617 62.100 0.028 0.000 1.126 167 T CB -0.026 68.904 68.868 0.105 0.000 1.043 167 T HN 0.176 nan 8.240 nan 0.000 0.501 168 I N 2.033 122.603 120.570 0.001 0.000 2.713 168 I HA 0.480 4.650 4.170 -0.000 0.000 0.300 168 I C 0.710 176.831 176.117 0.006 0.000 1.009 168 I CA -0.257 61.041 61.300 -0.004 0.000 1.305 168 I CB 0.636 38.621 38.000 -0.025 0.000 1.430 168 I HN 0.327 nan 8.210 nan 0.000 0.546 169 E N 3.079 123.285 120.200 0.010 0.000 3.284 169 E HA 0.154 4.504 4.350 -0.000 0.000 0.277 169 E C -0.569 176.042 176.600 0.017 0.000 1.218 169 E CA -0.329 56.077 56.400 0.010 0.000 0.925 169 E CB 0.759 30.461 29.700 0.003 0.000 1.409 169 E HN 0.601 nan 8.360 nan 0.000 0.388 170 E N 1.077 121.295 120.200 0.030 0.000 2.451 170 E HA 0.314 4.664 4.350 -0.000 0.000 0.256 170 E C -0.812 175.810 176.600 0.037 0.000 1.294 170 E CA -0.176 56.258 56.400 0.058 0.000 1.005 170 E CB 0.569 30.324 29.700 0.092 0.000 0.990 170 E HN 0.127 nan 8.360 nan 0.000 0.505 171 L N 1.000 122.250 121.223 0.045 0.000 2.705 171 L HA 0.282 4.622 4.340 -0.000 0.000 0.260 171 L C -1.454 175.411 176.870 -0.008 0.000 0.921 171 L CA 0.059 54.896 54.840 -0.005 0.000 0.948 171 L CB 1.872 43.899 42.059 -0.053 0.000 1.427 171 L HN 0.437 nan 8.230 nan 0.000 0.432 172 S N 2.459 118.129 115.700 -0.049 0.000 2.537 172 S HA 0.776 5.246 4.470 -0.000 0.000 0.301 172 S C -0.238 174.447 174.600 0.143 0.000 1.092 172 S CA 0.199 58.315 58.200 -0.141 0.000 1.048 172 S CB 0.842 63.863 63.200 -0.299 0.000 1.053 172 S HN 0.715 nan 8.310 nan 0.000 0.501 173 Y N 1.143 121.318 120.300 -0.208 0.000 2.537 173 Y HA 0.454 5.004 4.550 -0.000 0.000 0.302 173 Y C -0.019 175.841 175.900 -0.067 0.000 0.959 173 Y CA -0.882 57.157 58.100 -0.101 0.000 0.971 173 Y CB -0.458 37.963 38.460 -0.065 0.000 1.416 173 Y HN 0.545 nan 8.280 nan 0.000 0.585 174 K N 0.000 120.037 120.400 -0.605 0.000 2.780 174 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 174 K CA 0.000 56.029 56.287 -0.429 0.000 0.838 174 K CB 0.000 32.398 32.500 -0.171 0.000 1.064 174 K HN 0.000 nan 8.250 nan 0.000 0.543