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 1ruk_1_L DATA FIRST_RESID 1 DATA SEQUENCE DVVMTQSPKT ISVTIGQPAS IScKSSSNGK TFLNWLLQRP GQSPKRLIYL DATA SEQUENCE GTKLDSGVPD RFTGSGSGTD FTLKISRVEA EDLGVYYcWQ GTHFPYTFGG DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RNEC 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.245 176.300 -0.091 0.000 2.045 1 D CA 0.000 53.940 54.000 -0.100 0.000 0.868 1 D CB 0.000 40.733 40.800 -0.112 0.000 0.688 2 V N 1.039 120.894 119.914 -0.099 0.000 2.521 2 V HA 0.242 4.362 4.120 -0.000 0.000 0.286 2 V C 0.334 176.394 176.094 -0.056 0.000 1.034 2 V CA -0.337 61.912 62.300 -0.084 0.000 1.045 2 V CB 1.117 32.898 31.823 -0.069 0.000 0.974 2 V HN 0.332 nan 8.190 nan 0.000 0.480 3 V N 6.813 126.706 119.914 -0.035 0.000 2.407 3 V HA 0.401 4.520 4.120 -0.000 0.000 0.278 3 V C 0.211 176.308 176.094 0.004 0.000 1.037 3 V CA -0.479 61.816 62.300 -0.008 0.000 0.900 3 V CB 1.437 33.260 31.823 0.001 0.000 0.983 3 V HN 0.721 nan 8.190 nan 0.000 0.459 4 M N 4.000 123.611 119.600 0.018 0.000 2.114 4 M HA 0.389 4.869 4.480 -0.000 0.000 0.332 4 M C -0.300 176.037 176.300 0.062 0.000 1.014 4 M CA -0.111 55.204 55.300 0.026 0.000 0.956 4 M CB 1.254 33.855 32.600 0.002 0.000 1.551 4 M HN 0.525 nan 8.290 nan 0.000 0.427 5 T N 3.842 118.437 114.554 0.070 0.000 2.772 5 T HA 0.445 4.795 4.350 -0.000 0.000 0.288 5 T C 0.006 174.772 174.700 0.110 0.000 0.994 5 T CA -0.538 61.612 62.100 0.084 0.000 0.951 5 T CB 1.293 70.203 68.868 0.069 0.000 0.933 5 T HN 0.497 nan 8.240 nan 0.000 0.447 6 Q N 1.958 121.833 119.800 0.124 0.000 2.245 6 Q HA 0.677 5.017 4.340 -0.000 0.000 0.256 6 Q C -0.292 175.788 176.000 0.134 0.000 0.942 6 Q CA -0.785 55.115 55.803 0.162 0.000 0.896 6 Q CB 1.672 30.522 28.738 0.187 0.000 1.272 6 Q HN 0.788 nan 8.270 nan 0.000 0.442 7 S N 1.057 116.843 115.700 0.145 0.000 2.564 7 S HA 0.716 5.186 4.470 -0.000 0.000 0.274 7 S C -2.758 171.902 174.600 0.099 0.000 1.124 7 S CA -1.476 56.786 58.200 0.103 0.000 0.869 7 S CB 2.029 65.278 63.200 0.082 0.000 1.105 7 S HN 0.339 nan 8.310 nan 0.000 0.472 8 P HA 0.292 nan 4.420 nan 0.000 0.275 8 P C 0.228 177.567 177.300 0.064 0.000 1.266 8 P CA -0.543 62.591 63.100 0.057 0.000 0.793 8 P CB 0.891 32.616 31.700 0.041 0.000 1.074 9 K N -0.896 119.536 120.400 0.053 0.000 2.097 9 K HA -0.033 4.287 4.320 -0.000 0.000 0.206 9 K C 0.750 177.380 176.600 0.050 0.000 1.049 9 K CA 1.522 57.840 56.287 0.051 0.000 0.933 9 K CB -0.177 32.346 32.500 0.039 0.000 0.717 9 K HN 0.711 nan 8.250 nan 0.000 0.442 10 T N -2.124 112.459 114.554 0.047 0.000 2.900 10 T HA 0.571 4.921 4.350 -0.000 0.000 0.303 10 T C -0.728 174.002 174.700 0.049 0.000 1.142 10 T CA -0.996 61.136 62.100 0.053 0.000 1.007 10 T CB 1.989 70.885 68.868 0.047 0.000 1.156 10 T HN 0.158 nan 8.240 nan 0.000 0.490 11 I N 0.318 120.922 120.570 0.057 0.000 2.692 11 I HA 0.734 4.904 4.170 -0.000 0.000 0.293 11 I C -1.481 174.673 176.117 0.062 0.000 1.200 11 I CA -0.518 60.809 61.300 0.044 0.000 1.036 11 I CB 2.176 40.188 38.000 0.019 0.000 1.258 11 I HN 0.817 nan 8.210 nan 0.000 0.421 12 S N 6.093 121.831 115.700 0.062 0.000 2.552 12 S HA 0.794 5.264 4.470 -0.000 0.000 0.314 12 S C -1.281 173.356 174.600 0.061 0.000 1.099 12 S CA -0.381 57.871 58.200 0.087 0.000 1.070 12 S CB 1.213 64.482 63.200 0.115 0.000 0.998 12 S HN 0.491 nan 8.310 nan 0.000 0.474 13 V N 4.301 124.246 119.914 0.051 0.000 2.709 13 V HA 0.472 4.592 4.120 -0.000 0.000 0.308 13 V C 0.193 176.294 176.094 0.011 0.000 1.062 13 V CA -0.822 61.490 62.300 0.019 0.000 0.901 13 V CB 2.197 34.018 31.823 -0.004 0.000 1.003 13 V HN 0.871 nan 8.190 nan 0.000 0.425 14 T N 4.940 119.493 114.554 -0.001 0.000 2.907 14 T HA 0.449 4.799 4.350 -0.000 0.000 0.298 14 T C 0.368 175.051 174.700 -0.028 0.000 1.017 14 T CA -0.005 62.086 62.100 -0.016 0.000 1.118 14 T CB 0.438 69.298 68.868 -0.013 0.000 0.948 14 T HN 0.410 nan 8.240 nan 0.000 0.531 15 I N 2.627 123.175 120.570 -0.037 0.000 2.826 15 I HA 0.104 4.274 4.170 -0.000 0.000 0.295 15 I C 1.566 177.659 176.117 -0.039 0.000 1.213 15 I CA 1.265 62.541 61.300 -0.039 0.000 1.436 15 I CB 0.127 38.101 38.000 -0.043 0.000 1.348 15 I HN 1.032 nan 8.210 nan 0.000 0.570 16 G N 3.873 112.647 108.800 -0.045 0.000 2.213 16 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.236 16 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.236 16 G C 0.250 175.120 174.900 -0.049 0.000 0.991 16 G CA -0.487 44.585 45.100 -0.046 0.000 0.629 16 G HN 0.513 nan 8.290 nan 0.000 0.517 17 Q N 1.014 120.786 119.800 -0.047 0.000 2.212 17 Q HA 0.539 4.879 4.340 -0.000 0.000 0.238 17 Q C -2.303 173.657 176.000 -0.066 0.000 0.955 17 Q CA -1.699 54.075 55.803 -0.048 0.000 0.906 17 Q CB 1.358 30.075 28.738 -0.035 0.000 1.215 17 Q HN 0.317 nan 8.270 nan 0.000 0.478 18 P HA 0.366 nan 4.420 nan 0.000 0.276 18 P C -1.479 175.766 177.300 -0.092 0.000 1.252 18 P CA -0.387 62.659 63.100 -0.090 0.000 0.802 18 P CB 0.830 32.484 31.700 -0.078 0.000 1.035 19 A N 0.521 123.267 122.820 -0.124 0.000 2.435 19 A HA 0.673 4.993 4.320 -0.000 0.000 0.304 19 A C -0.808 176.684 177.584 -0.154 0.000 1.064 19 A CA -0.561 51.398 52.037 -0.131 0.000 0.727 19 A CB 1.363 20.268 19.000 -0.158 0.000 1.284 19 A HN 0.433 nan 8.150 nan 0.000 0.415 20 S N 1.168 116.789 115.700 -0.131 0.000 2.575 20 S HA 0.765 5.235 4.470 -0.000 0.000 0.278 20 S C -0.865 173.665 174.600 -0.116 0.000 1.139 20 S CA -0.525 57.595 58.200 -0.133 0.000 0.954 20 S CB 0.520 63.670 63.200 -0.084 0.000 1.054 20 S HN 1.337 nan 8.310 nan 0.000 0.483 21 I N 1.087 121.565 120.570 -0.153 0.000 2.865 21 I HA 0.788 4.958 4.170 -0.000 0.000 0.302 21 I C -0.638 175.515 176.117 0.059 0.000 1.140 21 I CA -0.733 60.533 61.300 -0.057 0.000 1.021 21 I CB 2.102 40.050 38.000 -0.087 0.000 1.233 21 I HN 0.541 nan 8.210 nan 0.000 0.427 22 S N 3.790 119.615 115.700 0.209 0.000 2.501 22 S HA 0.677 5.147 4.470 -0.000 0.000 0.301 22 S C -1.011 173.852 174.600 0.439 0.000 1.096 22 S CA -0.448 57.938 58.200 0.310 0.000 1.063 22 S CB 1.525 64.830 63.200 0.175 0.000 1.042 22 S HN 0.895 nan 8.310 nan 0.000 0.494 23 c N 5.338 124.230 118.600 0.488 0.000 2.397 23 c HA 0.693 5.263 4.570 -0.000 0.000 0.325 23 c C -1.042 173.211 174.090 0.273 0.000 1.201 23 c CA -0.570 55.934 56.329 0.290 0.000 1.377 23 c CB -0.056 42.462 42.510 0.014 0.000 2.038 23 c HN 0.995 nan 8.230 nan 0.000 0.457 24 K N 3.792 124.301 120.400 0.182 0.000 2.323 24 K HA 0.523 4.843 4.320 -0.000 0.000 0.259 24 K C -0.494 176.181 176.600 0.125 0.000 0.947 24 K CA -0.030 56.352 56.287 0.158 0.000 0.819 24 K CB 2.002 34.562 32.500 0.100 0.000 1.109 24 K HN 0.689 nan 8.250 nan 0.000 0.429 25 S N 0.736 116.527 115.700 0.151 0.000 2.617 25 S HA 0.110 4.580 4.470 -0.000 0.000 0.283 25 S C 1.131 175.766 174.600 0.058 0.000 1.189 25 S CA -0.539 57.717 58.200 0.094 0.000 1.036 25 S CB 1.129 64.401 63.200 0.120 0.000 1.014 25 S HN 0.653 nan 8.310 nan 0.000 0.522 26 S N 2.618 118.329 115.700 0.018 0.000 2.522 26 S HA 0.095 4.565 4.470 -0.000 0.000 0.227 26 S C 1.026 175.610 174.600 -0.026 0.000 0.986 26 S CA 0.641 58.837 58.200 -0.006 0.000 0.929 26 S CB -0.065 63.120 63.200 -0.024 0.000 0.769 26 S HN 0.536 nan 8.310 nan 0.000 0.529 27 S N 0.528 116.189 115.700 -0.064 0.000 2.820 27 S HA 0.331 4.801 4.470 -0.000 0.000 0.265 27 S C 0.473 175.050 174.600 -0.040 0.000 1.043 27 S CA -0.554 57.624 58.200 -0.036 0.000 1.245 27 S CB 0.048 63.241 63.200 -0.013 0.000 1.187 27 S HN 0.608 nan 8.310 nan 0.000 0.673 28 N N 0.791 119.452 118.700 -0.064 0.000 2.200 28 N HA 0.270 5.010 4.740 -0.000 0.000 0.224 28 N C 0.872 176.335 175.510 -0.078 0.000 1.179 28 N CA 0.360 53.376 53.050 -0.056 0.000 0.877 28 N CB 1.081 39.544 38.487 -0.040 0.000 1.072 28 N HN 0.369 nan 8.380 nan 0.000 0.519 29 G N 1.524 110.267 108.800 -0.094 0.000 2.159 29 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.256 29 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.256 29 G C -0.094 174.720 174.900 -0.142 0.000 0.977 29 G CA 0.182 45.226 45.100 -0.093 0.000 0.652 29 G HN 0.248 nan 8.290 nan 0.000 0.531 30 K N 0.489 120.742 120.400 -0.246 0.000 2.143 30 K HA 0.574 4.894 4.320 -0.000 0.000 0.272 30 K C -0.428 175.896 176.600 -0.461 0.000 1.001 30 K CA -0.242 55.818 56.287 -0.378 0.000 0.915 30 K CB 1.340 33.481 32.500 -0.598 0.000 1.047 30 K HN 0.048 nan 8.250 nan 0.000 0.458 31 T N 2.919 117.270 114.554 -0.338 0.000 2.842 31 T HA 0.274 4.624 4.350 -0.000 0.000 0.308 31 T C -0.684 173.894 174.700 -0.204 0.000 1.041 31 T CA -0.576 61.381 62.100 -0.238 0.000 0.964 31 T CB -0.072 68.775 68.868 -0.034 0.000 0.972 31 T HN 0.241 nan 8.240 nan 0.000 0.460 32 F N 4.346 124.223 119.950 -0.122 0.000 2.652 32 F HA 0.294 4.821 4.527 -0.000 0.000 0.352 32 F C 0.294 175.951 175.800 -0.239 0.000 1.259 32 F CA -1.050 56.872 58.000 -0.130 0.000 1.249 32 F CB -0.106 38.782 39.000 -0.186 0.000 1.628 32 F HN 0.238 nan 8.300 nan 0.000 0.654 33 L N 3.643 124.829 121.223 -0.063 0.000 2.343 33 L HA 0.527 4.867 4.340 -0.000 0.000 0.278 33 L C -1.228 175.603 176.870 -0.065 0.000 0.996 33 L CA -0.240 54.426 54.840 -0.289 0.000 0.831 33 L CB 1.084 42.678 42.059 -0.774 0.000 1.232 33 L HN 0.256 nan 8.230 nan 0.000 0.413 34 N N 4.000 122.724 118.700 0.041 0.000 2.335 34 N HA 0.530 5.270 4.740 -0.000 0.000 0.304 34 N C -1.512 173.986 175.510 -0.021 0.000 1.135 34 N CA -0.148 52.993 53.050 0.152 0.000 0.817 34 N CB 1.449 40.099 38.487 0.272 0.000 1.294 34 N HN 0.435 nan 8.380 nan 0.000 0.497 35 W N 0.917 122.325 121.300 0.180 0.000 2.606 35 W HA 0.652 5.312 4.660 -0.000 0.000 0.332 35 W C -0.697 175.915 176.519 0.156 0.000 1.052 35 W CA -0.530 56.933 57.345 0.196 0.000 1.223 35 W CB 0.978 30.553 29.460 0.192 0.000 1.383 35 W HN 0.139 nan 8.180 nan 0.000 0.524 36 L N 3.365 124.853 121.223 0.442 0.000 2.371 36 L HA 0.615 4.955 4.340 -0.000 0.000 0.262 36 L C -1.028 175.950 176.870 0.181 0.000 1.006 36 L CA -1.093 53.895 54.840 0.247 0.000 0.818 36 L CB 1.535 43.723 42.059 0.216 0.000 1.354 36 L HN 0.237 nan 8.230 nan 0.000 0.415 37 L N 1.542 122.738 121.223 -0.045 0.000 2.341 37 L HA 0.582 4.922 4.340 -0.000 0.000 0.278 37 L C -0.728 176.058 176.870 -0.140 0.000 1.005 37 L CA -0.051 54.604 54.840 -0.308 0.000 0.818 37 L CB 1.717 43.475 42.059 -0.503 0.000 1.259 37 L HN 0.714 nan 8.230 nan 0.000 0.418 38 Q N 4.719 124.457 119.800 -0.103 0.000 2.394 38 Q HA 0.456 4.796 4.340 -0.000 0.000 0.259 38 Q C -0.818 175.142 176.000 -0.067 0.000 1.021 38 Q CA -0.586 55.207 55.803 -0.018 0.000 0.805 38 Q CB 0.860 29.684 28.738 0.143 0.000 1.226 38 Q HN 0.694 nan 8.270 nan 0.000 0.476 39 R N 3.501 123.963 120.500 -0.064 0.000 2.615 39 R HA 0.318 4.658 4.340 -0.000 0.000 0.270 39 R C -2.297 173.993 176.300 -0.016 0.000 1.081 39 R CA -1.758 54.316 56.100 -0.044 0.000 1.154 39 R CB 0.068 30.346 30.300 -0.036 0.000 1.063 39 R HN 0.473 nan 8.270 nan 0.000 0.519 40 P HA -0.040 nan 4.420 nan 0.000 0.264 40 P C 0.371 177.673 177.300 0.003 0.000 1.193 40 P CA 0.962 64.067 63.100 0.009 0.000 0.763 40 P CB 0.485 32.192 31.700 0.012 0.000 0.810 41 G N 1.692 110.497 108.800 0.008 0.000 2.155 41 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.257 41 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.257 41 G C 0.033 174.928 174.900 -0.009 0.000 0.983 41 G CA -0.072 45.029 45.100 0.002 0.000 0.676 41 G HN 0.582 nan 8.290 nan 0.000 0.528 42 Q N -0.335 119.457 119.800 -0.013 0.000 2.378 42 Q HA 0.652 4.992 4.340 -0.000 0.000 0.276 42 Q C 0.058 176.040 176.000 -0.031 0.000 1.083 42 Q CA -0.561 55.228 55.803 -0.024 0.000 0.856 42 Q CB 1.590 30.311 28.738 -0.028 0.000 1.383 42 Q HN 0.265 nan 8.270 nan 0.000 0.458 43 S N 1.712 117.386 115.700 -0.043 0.000 2.593 43 S HA 0.266 4.735 4.470 -0.000 0.000 0.269 43 S C -2.311 172.254 174.600 -0.059 0.000 1.334 43 S CA -0.970 57.194 58.200 -0.059 0.000 1.015 43 S CB -0.012 63.148 63.200 -0.066 0.000 0.912 43 S HN 0.349 nan 8.310 nan 0.000 0.541 44 P HA 0.194 nan 4.420 nan 0.000 0.267 44 P C -0.617 176.645 177.300 -0.063 0.000 1.200 44 P CA 0.047 63.113 63.100 -0.057 0.000 0.772 44 P CB 0.366 32.000 31.700 -0.109 0.000 0.855 45 K N 1.615 121.984 120.400 -0.052 0.000 2.435 45 K HA 0.377 4.697 4.320 -0.000 0.000 0.251 45 K C -0.041 176.524 176.600 -0.057 0.000 0.954 45 K CA -1.106 55.142 56.287 -0.066 0.000 0.820 45 K CB 2.348 34.806 32.500 -0.071 0.000 1.292 45 K HN 0.440 nan 8.250 nan 0.000 0.436 46 R N 1.949 122.409 120.500 -0.067 0.000 2.679 46 R HA 0.150 4.490 4.340 -0.000 0.000 0.268 46 R C -0.122 176.151 176.300 -0.046 0.000 1.044 46 R CA 0.002 56.074 56.100 -0.046 0.000 1.105 46 R CB 0.293 30.545 30.300 -0.081 0.000 0.989 46 R HN 0.629 nan 8.270 nan 0.000 0.447 47 L N 0.838 122.071 121.223 0.017 0.000 2.769 47 L HA 0.390 4.730 4.340 -0.000 0.000 0.175 47 L C 0.063 177.012 176.870 0.132 0.000 1.099 47 L CA -0.327 54.496 54.840 -0.028 0.000 0.876 47 L CB 0.385 42.384 42.059 -0.100 0.000 1.498 47 L HN 0.543 nan 8.230 nan 0.000 0.499 48 I N 0.095 120.827 120.570 0.270 0.000 2.608 48 I HA 0.378 4.548 4.170 -0.000 0.000 0.295 48 I C -1.099 175.274 176.117 0.427 0.000 1.049 48 I CA -0.638 60.880 61.300 0.364 0.000 1.063 48 I CB 1.756 40.028 38.000 0.452 0.000 1.248 48 I HN 0.075 nan 8.210 nan 0.000 0.424 49 Y N 3.026 123.423 120.300 0.161 0.000 2.638 49 Y HA 0.700 5.250 4.550 -0.000 0.000 0.339 49 Y C 0.251 176.235 175.900 0.140 0.000 1.084 49 Y CA -2.020 56.166 58.100 0.144 0.000 1.068 49 Y CB 0.927 39.453 38.460 0.111 0.000 1.294 49 Y HN 0.424 nan 8.280 nan 0.000 0.480 50 L N 1.723 122.988 121.223 0.070 0.000 3.843 50 L HA -0.319 4.021 4.340 -0.000 0.000 0.411 50 L C 1.279 178.126 176.870 -0.038 0.000 1.205 50 L CA 1.158 55.959 54.840 -0.064 0.000 0.945 50 L CB -1.690 40.204 42.059 -0.275 0.000 1.929 50 L HN 1.549 nan 8.230 nan 0.000 0.934 51 G N -0.922 107.894 108.800 0.027 0.000 2.779 51 G HA2 -0.467 3.493 3.960 -0.000 0.000 0.230 51 G HA3 -0.467 3.493 3.960 -0.000 0.000 0.230 51 G C 0.644 175.667 174.900 0.206 0.000 1.243 51 G CA 1.235 46.398 45.100 0.104 0.000 0.769 51 G HN 0.852 nan 8.290 nan 0.000 0.516 52 T N -2.485 112.132 114.554 0.105 0.000 3.087 52 T HA 0.549 4.899 4.350 -0.000 0.000 0.283 52 T C 0.286 175.010 174.700 0.041 0.000 0.956 52 T CA 0.851 63.013 62.100 0.103 0.000 0.894 52 T CB 0.853 69.769 68.868 0.079 0.000 1.160 52 T HN 0.586 nan 8.240 nan 0.000 0.532 53 K N 1.475 121.851 120.400 -0.040 0.000 2.182 53 K HA 0.580 4.899 4.320 -0.000 0.000 0.262 53 K C -0.854 175.789 176.600 0.071 0.000 0.957 53 K CA -1.108 55.120 56.287 -0.098 0.000 0.842 53 K CB 1.282 33.520 32.500 -0.436 0.000 1.099 53 K HN 0.092 nan 8.250 nan 0.000 0.438 54 L N 4.037 125.341 121.223 0.135 0.000 2.462 54 L HA 0.086 4.426 4.340 -0.000 0.000 0.272 54 L C 0.034 177.100 176.870 0.327 0.000 1.166 54 L CA 0.621 55.587 54.840 0.210 0.000 0.880 54 L CB 0.390 42.545 42.059 0.160 0.000 1.142 54 L HN 0.665 nan 8.230 nan 0.000 0.473 55 D N 1.990 122.583 120.400 0.321 0.000 2.398 55 D HA 0.041 4.681 4.640 -0.000 0.000 0.247 55 D C -0.464 175.890 176.300 0.090 0.000 1.227 55 D CA -0.122 54.009 54.000 0.219 0.000 0.980 55 D CB 1.434 42.276 40.800 0.070 0.000 1.106 55 D HN 0.578 nan 8.370 nan 0.000 0.493 56 S N -0.687 115.001 115.700 -0.021 0.000 2.525 56 S HA 0.349 4.819 4.470 -0.000 0.000 0.285 56 S C 1.130 175.732 174.600 0.004 0.000 1.283 56 S CA 0.751 58.947 58.200 -0.007 0.000 1.072 56 S CB -0.173 62.992 63.200 -0.058 0.000 0.867 56 S HN 0.640 nan 8.310 nan 0.000 0.492 57 G N 3.121 111.938 108.800 0.027 0.000 2.184 57 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.264 57 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.264 57 G C 0.167 175.095 174.900 0.046 0.000 0.975 57 G CA 0.187 45.303 45.100 0.028 0.000 0.642 57 G HN 0.996 nan 8.290 nan 0.000 0.536 58 V N 2.419 122.369 119.914 0.061 0.000 2.555 58 V HA 0.379 4.499 4.120 -0.000 0.000 0.286 58 V C -1.148 175.041 176.094 0.159 0.000 1.044 58 V CA -1.150 61.200 62.300 0.083 0.000 1.026 58 V CB 1.085 32.944 31.823 0.059 0.000 0.981 58 V HN 0.163 nan 8.190 nan 0.000 0.480 59 P HA 0.040 nan 4.420 nan 0.000 0.265 59 P C 0.122 177.578 177.300 0.259 0.000 1.187 59 P CA -0.071 63.167 63.100 0.231 0.000 0.766 59 P CB 0.350 32.209 31.700 0.265 0.000 0.820 60 D N 2.047 122.529 120.400 0.136 0.000 2.352 60 D HA -0.088 4.552 4.640 -0.000 0.000 0.232 60 D C 1.044 177.371 176.300 0.044 0.000 1.055 60 D CA 0.521 54.585 54.000 0.107 0.000 0.891 60 D CB -0.394 40.444 40.800 0.064 0.000 0.897 60 D HN 0.275 nan 8.370 nan 0.000 0.529 61 R N -0.795 119.688 120.500 -0.029 0.000 2.280 61 R HA 0.100 4.440 4.340 -0.000 0.000 0.207 61 R C -0.088 176.013 176.300 -0.332 0.000 1.043 61 R CA 0.278 56.245 56.100 -0.222 0.000 1.006 61 R CB -0.077 29.997 30.300 -0.377 0.000 0.885 61 R HN 0.165 nan 8.270 nan 0.000 0.467 62 F N -0.030 119.919 119.950 -0.002 0.000 2.410 62 F HA 0.251 4.777 4.527 -0.000 0.000 0.349 62 F C 0.420 176.208 175.800 -0.020 0.000 1.117 62 F CA -0.231 57.757 58.000 -0.021 0.000 1.104 62 F CB 1.785 40.798 39.000 0.022 0.000 1.122 62 F HN -0.307 nan 8.300 nan 0.000 0.483 63 T N 2.191 116.798 114.554 0.088 0.000 2.848 63 T HA 0.627 4.977 4.350 -0.000 0.000 0.285 63 T C -0.043 174.667 174.700 0.016 0.000 0.995 63 T CA -0.863 61.268 62.100 0.051 0.000 0.970 63 T CB 1.594 70.466 68.868 0.008 0.000 0.976 63 T HN 0.804 nan 8.240 nan 0.000 0.441 64 G N 1.608 110.456 108.800 0.080 0.000 2.379 64 G HA2 0.642 4.601 3.960 -0.000 0.000 0.327 64 G HA3 0.642 4.601 3.960 -0.000 0.000 0.327 64 G C -0.495 174.508 174.900 0.171 0.000 1.145 64 G CA -0.580 44.600 45.100 0.134 0.000 0.905 64 G HN 0.835 nan 8.290 nan 0.000 0.466 65 S N 0.180 116.007 115.700 0.212 0.000 2.661 65 S HA 0.973 5.443 4.470 -0.000 0.000 0.285 65 S C 0.104 174.847 174.600 0.239 0.000 1.138 65 S CA -0.037 58.268 58.200 0.175 0.000 0.855 65 S CB 1.853 65.103 63.200 0.083 0.000 1.136 65 S HN 2.516 nan 8.310 nan 0.000 0.484 66 G N 0.058 108.921 108.800 0.104 0.000 2.434 66 G HA2 0.443 4.403 3.960 -0.000 0.000 0.671 66 G HA3 0.443 4.403 3.960 -0.000 0.000 0.671 66 G C -0.509 174.302 174.900 -0.149 0.000 1.280 66 G CA 0.127 45.167 45.100 -0.099 0.000 0.975 66 G HN 2.452 nan 8.290 nan 0.000 0.510 67 S N -1.934 113.454 115.700 -0.520 0.000 2.627 67 S HA 0.887 5.357 4.470 -0.000 0.000 0.268 67 S C 1.218 175.590 174.600 -0.379 0.000 1.130 67 S CA 0.705 58.747 58.200 -0.263 0.000 0.819 67 S CB 1.129 64.291 63.200 -0.063 0.000 1.100 67 S HN 3.136 nan 8.310 nan 0.000 0.465 68 G N 1.565 110.340 108.800 -0.041 0.000 2.846 68 G HA2 -0.356 3.603 3.960 -0.000 0.000 0.317 68 G HA3 -0.356 3.603 3.960 -0.000 0.000 0.317 68 G C 0.917 175.846 174.900 0.049 0.000 1.210 68 G CA 1.775 46.872 45.100 -0.004 0.000 0.972 68 G HN 2.333 nan 8.290 nan 0.000 0.567 69 T N -2.484 112.020 114.554 -0.085 0.000 3.040 69 T HA 0.478 4.828 4.350 -0.000 0.000 0.266 69 T C -0.101 174.548 174.700 -0.085 0.000 1.005 69 T CA 1.042 63.171 62.100 0.048 0.000 0.906 69 T CB 0.760 69.654 68.868 0.044 0.000 1.082 69 T HN 0.389 nan 8.240 nan 0.000 0.531 70 D N 0.990 121.095 120.400 -0.491 0.000 2.481 70 D HA 0.605 5.245 4.640 -0.000 0.000 0.246 70 D C -1.336 174.604 176.300 -0.600 0.000 1.109 70 D CA -0.379 53.424 54.000 -0.327 0.000 0.845 70 D CB 1.050 41.742 40.800 -0.179 0.000 1.160 70 D HN 0.224 nan 8.370 nan 0.000 0.534 71 F N 0.342 120.387 119.950 0.158 0.000 2.563 71 F HA 0.580 5.107 4.527 -0.000 0.000 0.316 71 F C 0.588 176.619 175.800 0.385 0.000 1.076 71 F CA -0.593 57.566 58.000 0.265 0.000 0.921 71 F CB 2.352 41.521 39.000 0.282 0.000 1.209 71 F HN -0.093 nan 8.300 nan 0.000 0.462 72 T N 3.058 117.917 114.554 0.509 0.000 2.886 72 T HA 0.535 4.885 4.350 -0.000 0.000 0.292 72 T C -1.652 173.040 174.700 -0.014 0.000 1.012 72 T CA -0.491 61.761 62.100 0.254 0.000 0.982 72 T CB 1.799 70.727 68.868 0.099 0.000 1.018 72 T HN 0.428 nan 8.240 nan 0.000 0.451 73 L N 3.358 124.264 121.223 -0.528 0.000 2.296 73 L HA 0.650 4.990 4.340 -0.000 0.000 0.286 73 L C -0.719 175.899 176.870 -0.419 0.000 1.023 73 L CA -0.144 54.205 54.840 -0.819 0.000 0.812 73 L CB 0.721 41.773 42.059 -1.678 0.000 1.223 73 L HN 0.476 nan 8.230 nan 0.000 0.421 74 K N 6.040 126.285 120.400 -0.257 0.000 2.316 74 K HA 0.608 4.928 4.320 -0.000 0.000 0.251 74 K C -1.305 175.179 176.600 -0.194 0.000 0.934 74 K CA -0.620 55.551 56.287 -0.193 0.000 0.802 74 K CB 2.275 34.701 32.500 -0.124 0.000 1.171 74 K HN 0.538 nan 8.250 nan 0.000 0.426 75 I N 2.178 122.604 120.570 -0.240 0.000 2.355 75 I HA 0.038 4.208 4.170 -0.000 0.000 0.288 75 I C 1.386 177.350 176.117 -0.255 0.000 0.999 75 I CA -0.332 60.758 61.300 -0.350 0.000 1.163 75 I CB 1.838 39.598 38.000 -0.401 0.000 1.316 75 I HN 0.752 nan 8.210 nan 0.000 0.454 76 S N 6.079 121.635 115.700 -0.240 0.000 2.368 76 S HA -0.076 4.394 4.470 -0.000 0.000 0.225 76 S C 0.762 175.279 174.600 -0.138 0.000 1.030 76 S CA 0.564 58.670 58.200 -0.156 0.000 0.999 76 S CB -0.117 63.005 63.200 -0.129 0.000 0.844 76 S HN 0.772 nan 8.310 nan 0.000 0.459 77 R N 0.281 120.682 120.500 -0.164 0.000 2.512 77 R HA 0.652 4.992 4.340 -0.000 0.000 0.291 77 R C -1.802 174.413 176.300 -0.142 0.000 1.097 77 R CA -0.710 55.315 56.100 -0.125 0.000 0.940 77 R CB 1.359 31.604 30.300 -0.093 0.000 1.198 77 R HN 0.019 nan 8.270 nan 0.000 0.429 78 V N 2.908 122.754 119.914 -0.114 0.000 2.637 78 V HA 0.093 4.213 4.120 -0.000 0.000 0.296 78 V C 0.423 176.481 176.094 -0.060 0.000 1.046 78 V CA 0.217 62.461 62.300 -0.093 0.000 1.066 78 V CB 1.051 32.837 31.823 -0.062 0.000 0.968 78 V HN 0.736 nan 8.190 nan 0.000 0.483 79 E N 2.370 122.547 120.200 -0.038 0.000 2.221 79 E HA 0.571 4.921 4.350 -0.000 0.000 0.268 79 E C 0.832 177.435 176.600 0.005 0.000 0.933 79 E CA -0.321 56.069 56.400 -0.016 0.000 0.809 79 E CB 1.797 31.493 29.700 -0.007 0.000 1.190 79 E HN 0.661 nan 8.360 nan 0.000 0.406 80 A N 1.823 124.639 122.820 -0.007 0.000 1.978 80 A HA -0.220 4.100 4.320 -0.000 0.000 0.220 80 A C 1.577 179.170 177.584 0.015 0.000 1.170 80 A CA 1.534 53.566 52.037 -0.009 0.000 0.636 80 A CB -0.347 18.633 19.000 -0.034 0.000 0.810 80 A HN 0.684 nan 8.150 nan 0.000 0.448 81 E N -0.277 119.940 120.200 0.029 0.000 2.511 81 E HA -0.092 4.258 4.350 -0.000 0.000 0.196 81 E C 0.342 176.998 176.600 0.093 0.000 1.066 81 E CA 0.344 56.770 56.400 0.044 0.000 0.871 81 E CB -0.032 29.693 29.700 0.041 0.000 0.863 81 E HN 0.523 nan 8.360 nan 0.000 0.520 82 D N 0.624 121.103 120.400 0.132 0.000 2.355 82 D HA -0.016 4.624 4.640 -0.000 0.000 0.218 82 D C 0.725 177.174 176.300 0.248 0.000 1.004 82 D CA 0.184 54.336 54.000 0.253 0.000 0.880 82 D CB -0.083 40.872 40.800 0.258 0.000 0.911 82 D HN 0.163 nan 8.370 nan 0.000 0.528 83 L N -0.979 120.327 121.223 0.138 0.000 2.467 83 L HA 0.545 4.885 4.340 -0.000 0.000 0.270 83 L C 0.774 177.689 176.870 0.075 0.000 1.205 83 L CA 0.243 55.160 54.840 0.128 0.000 0.828 83 L CB 0.506 42.602 42.059 0.062 0.000 1.101 83 L HN 0.068 nan 8.230 nan 0.000 0.479 84 G N 0.704 109.549 108.800 0.076 0.000 2.320 84 G HA2 0.277 4.237 3.960 -0.000 0.000 0.274 84 G HA3 0.277 4.237 3.960 -0.000 0.000 0.274 84 G C -1.613 173.269 174.900 -0.030 0.000 1.324 84 G CA -0.445 44.644 45.100 -0.018 0.000 0.957 84 G HN 0.786 nan 8.290 nan 0.000 0.481 85 V N 0.780 120.613 119.914 -0.134 0.000 2.417 85 V HA 0.587 4.707 4.120 -0.000 0.000 0.291 85 V C -0.895 174.988 176.094 -0.352 0.000 1.024 85 V CA -0.630 61.561 62.300 -0.182 0.000 0.861 85 V CB 1.114 32.802 31.823 -0.224 0.000 0.985 85 V HN 0.578 nan 8.190 nan 0.000 0.436 86 Y N 4.209 124.426 120.300 -0.138 0.000 2.320 86 Y HA 0.595 5.145 4.550 -0.000 0.000 0.334 86 Y C -0.283 175.581 175.900 -0.060 0.000 1.055 86 Y CA -0.233 57.886 58.100 0.030 0.000 1.143 86 Y CB 1.071 39.625 38.460 0.157 0.000 1.193 86 Y HN 0.529 nan 8.280 nan 0.000 0.477 87 Y N 1.481 122.020 120.300 0.398 0.000 2.485 87 Y HA 0.552 5.102 4.550 -0.000 0.000 0.345 87 Y C 0.085 176.144 175.900 0.265 0.000 0.998 87 Y CA -1.403 56.892 58.100 0.325 0.000 1.059 87 Y CB 1.349 39.973 38.460 0.274 0.000 1.234 87 Y HN 0.705 nan 8.280 nan 0.000 0.461 88 c N -0.283 118.407 118.600 0.150 0.000 2.358 88 c HA 0.801 5.371 4.570 -0.000 0.000 0.354 88 c C -0.953 173.163 174.090 0.043 0.000 1.183 88 c CA -1.076 55.069 56.329 -0.306 0.000 2.150 88 c CB 0.625 42.606 42.510 -0.882 0.000 2.361 88 c HN 0.981 nan 8.230 nan 0.000 0.535 89 W N 2.670 123.778 121.300 -0.320 0.000 3.138 89 W HA 0.587 5.247 4.660 -0.000 0.000 0.331 89 W C -1.350 174.951 176.519 -0.363 0.000 1.166 89 W CA -0.362 56.738 57.345 -0.409 0.000 1.212 89 W CB 1.528 30.667 29.460 -0.536 0.000 1.399 89 W HN 0.951 nan 8.180 nan 0.000 0.514 90 Q N 3.360 122.469 119.800 -1.152 0.000 2.337 90 Q HA 0.742 5.082 4.340 -0.000 0.000 0.266 90 Q C -0.107 174.878 176.000 -1.691 0.000 1.023 90 Q CA -0.530 54.636 55.803 -1.062 0.000 0.829 90 Q CB 2.109 30.544 28.738 -0.506 0.000 1.306 90 Q HN 0.660 nan 8.270 nan 0.000 0.449 91 G N 0.968 108.961 108.800 -1.346 0.000 3.519 91 G HA2 0.095 4.055 3.960 -0.000 0.000 0.269 91 G HA3 0.095 4.055 3.960 -0.000 0.000 0.269 91 G C 0.285 174.977 174.900 -0.348 0.000 1.028 91 G CA 0.091 44.487 45.100 -1.173 0.000 0.809 91 G HN 0.648 nan 8.290 nan 0.000 0.521 92 T N 0.222 114.714 114.554 -0.103 0.000 2.976 92 T HA 0.101 4.451 4.350 -0.000 0.000 0.257 92 T C 0.403 175.003 174.700 -0.166 0.000 1.051 92 T CA 0.560 62.633 62.100 -0.047 0.000 1.141 92 T CB 0.001 68.733 68.868 -0.228 0.000 0.881 92 T HN 0.250 nan 8.240 nan 0.000 0.461 93 H N 0.131 119.289 119.070 0.147 0.000 2.539 93 H HA 0.322 4.878 4.556 -0.000 0.000 0.332 93 H C -0.935 174.430 175.328 0.062 0.000 1.031 93 H CA -1.293 54.824 56.048 0.115 0.000 1.206 93 H CB 0.843 30.618 29.762 0.023 0.000 1.446 93 H HN 0.185 nan 8.280 nan 0.000 0.496 94 F N 6.237 126.158 119.950 -0.047 0.000 2.459 94 F HA 0.248 4.775 4.527 -0.000 0.000 0.346 94 F C -1.833 173.824 175.800 -0.239 0.000 1.128 94 F CA -1.336 56.414 58.000 -0.416 0.000 1.268 94 F CB 0.675 39.490 39.000 -0.309 0.000 1.161 94 F HN 0.331 nan 8.300 nan 0.000 0.583 95 P HA 0.104 nan 4.420 nan 0.000 0.277 95 P C -1.550 175.324 177.300 -0.709 0.000 1.240 95 P CA -0.124 62.224 63.100 -1.252 0.000 0.798 95 P CB 0.430 31.518 31.700 -1.019 0.000 0.979 96 Y N 0.408 120.590 120.300 -0.197 0.000 2.497 96 Y HA 0.364 4.914 4.550 -0.000 0.000 0.334 96 Y C 1.547 177.298 175.900 -0.247 0.000 1.199 96 Y CA 0.057 57.994 58.100 -0.271 0.000 1.425 96 Y CB -0.062 38.316 38.460 -0.138 0.000 1.291 96 Y HN 0.358 nan 8.280 nan 0.000 0.562 97 T N -0.451 113.927 114.554 -0.293 0.000 2.903 97 T HA 0.754 5.104 4.350 -0.000 0.000 0.299 97 T C -1.111 173.438 174.700 -0.252 0.000 1.093 97 T CA -1.012 60.997 62.100 -0.151 0.000 1.002 97 T CB 1.277 70.092 68.868 -0.089 0.000 1.127 97 T HN 0.235 nan 8.240 nan 0.000 0.488 98 F N 0.502 120.503 119.950 0.085 0.000 2.458 98 F HA 0.676 5.203 4.527 -0.000 0.000 0.330 98 F C 1.338 177.200 175.800 0.104 0.000 1.082 98 F CA -0.533 57.548 58.000 0.135 0.000 0.995 98 F CB 1.470 40.546 39.000 0.127 0.000 1.170 98 F HN 1.019 nan 8.300 nan 0.000 0.478 99 G N 0.334 109.324 108.800 0.316 0.000 2.699 99 G HA2 0.343 4.303 3.960 -0.000 0.000 0.246 99 G HA3 0.343 4.303 3.960 -0.000 0.000 0.246 99 G C 0.947 176.057 174.900 0.349 0.000 1.219 99 G CA -0.203 45.050 45.100 0.256 0.000 0.866 99 G HN 0.958 nan 8.290 nan 0.000 0.572 100 G N -1.216 107.727 108.800 0.239 0.000 2.920 100 G HA2 0.508 4.467 3.960 -0.000 0.000 0.208 100 G HA3 0.508 4.467 3.960 -0.000 0.000 0.208 100 G C 0.924 175.936 174.900 0.186 0.000 1.159 100 G CA 0.847 46.080 45.100 0.222 0.000 0.784 100 G HN 1.943 nan 8.290 nan 0.000 0.535 101 G N -1.495 107.368 108.800 0.104 0.000 2.712 101 G HA2 0.136 4.096 3.960 -0.000 0.000 0.686 101 G HA3 0.136 4.096 3.960 -0.000 0.000 0.686 101 G C -0.606 174.264 174.900 -0.049 0.000 1.181 101 G CA -0.404 44.565 45.100 -0.219 0.000 0.762 101 G HN 0.558 nan 8.290 nan 0.000 0.641 102 T N 2.054 116.595 114.554 -0.021 0.000 2.840 102 T HA 0.536 4.886 4.350 -0.000 0.000 0.287 102 T C 0.162 174.920 174.700 0.097 0.000 0.991 102 T CA -0.591 61.554 62.100 0.076 0.000 0.964 102 T CB 1.623 70.576 68.868 0.142 0.000 0.954 102 T HN 0.701 nan 8.240 nan 0.000 0.438 103 K N 3.529 123.976 120.400 0.079 0.000 2.248 103 K HA 0.472 4.792 4.320 -0.000 0.000 0.281 103 K C -0.784 175.900 176.600 0.140 0.000 1.054 103 K CA -0.800 55.548 56.287 0.102 0.000 0.903 103 K CB 0.600 33.143 32.500 0.071 0.000 1.077 103 K HN 0.352 nan 8.250 nan 0.000 0.474 104 L N 4.816 126.163 121.223 0.207 0.000 2.265 104 L HA 0.272 4.611 4.340 -0.000 0.000 0.288 104 L C -0.885 176.080 176.870 0.158 0.000 1.058 104 L CA 0.322 55.273 54.840 0.185 0.000 0.809 104 L CB 0.957 43.175 42.059 0.264 0.000 1.179 104 L HN 0.632 nan 8.230 nan 0.000 0.429 105 E N 5.970 126.253 120.200 0.138 0.000 2.195 105 E HA 0.402 4.752 4.350 -0.000 0.000 0.271 105 E C -0.934 175.743 176.600 0.128 0.000 0.923 105 E CA -0.967 55.528 56.400 0.160 0.000 0.790 105 E CB 2.218 32.044 29.700 0.209 0.000 1.155 105 E HN 0.404 nan 8.360 nan 0.000 0.402 106 I N 2.290 122.921 120.570 0.102 0.000 2.342 106 I HA 0.174 4.344 4.170 -0.000 0.000 0.291 106 I C 0.416 176.558 176.117 0.042 0.000 1.010 106 I CA -0.426 60.897 61.300 0.038 0.000 1.308 106 I CB 0.645 38.629 38.000 -0.026 0.000 1.400 106 I HN 0.392 nan 8.210 nan 0.000 0.488 107 K N 7.316 127.732 120.400 0.027 0.000 2.234 107 K HA 0.464 4.784 4.320 -0.000 0.000 0.282 107 K C -0.191 176.286 176.600 -0.204 0.000 1.039 107 K CA -0.405 55.902 56.287 0.034 0.000 0.928 107 K CB 1.092 33.645 32.500 0.090 0.000 1.039 107 K HN 0.749 nan 8.250 nan 0.000 0.470 108 R N 1.502 121.668 120.500 -0.557 0.000 2.846 108 R HA 0.622 4.961 4.340 -0.000 0.000 0.263 108 R C -1.273 174.846 176.300 -0.301 0.000 1.080 108 R CA -1.120 54.701 56.100 -0.464 0.000 0.961 108 R CB 0.624 30.600 30.300 -0.539 0.000 1.231 108 R HN 0.439 nan 8.270 nan 0.000 0.465 109 A N 1.015 123.760 122.820 -0.125 0.000 2.445 109 A HA 0.216 4.536 4.320 -0.000 0.000 0.242 109 A C -0.642 177.044 177.584 0.170 0.000 1.075 109 A CA -0.258 51.800 52.037 0.036 0.000 0.777 109 A CB -0.178 18.840 19.000 0.030 0.000 1.013 109 A HN 0.658 nan 8.150 nan 0.000 0.493 110 D N 0.461 121.029 120.400 0.280 0.000 2.506 110 D HA 0.403 5.043 4.640 -0.000 0.000 0.234 110 D C 0.183 176.663 176.300 0.300 0.000 1.143 110 D CA 1.603 55.831 54.000 0.381 0.000 0.871 110 D CB 0.657 41.616 40.800 0.266 0.000 1.190 110 D HN 0.763 nan 8.370 nan 0.000 0.459 111 A N 0.942 123.988 122.820 0.376 0.000 2.422 111 A HA 0.707 5.026 4.320 -0.000 0.000 0.302 111 A C -0.409 177.314 177.584 0.232 0.000 1.041 111 A CA -0.681 51.507 52.037 0.251 0.000 0.708 111 A CB 1.500 20.620 19.000 0.200 0.000 1.257 111 A HN 0.567 nan 8.150 nan 0.000 0.414 112 A N 3.360 126.274 122.820 0.156 0.000 2.351 112 A HA 0.721 5.041 4.320 -0.000 0.000 0.257 112 A C -2.272 175.333 177.584 0.035 0.000 1.087 112 A CA -1.294 50.786 52.037 0.072 0.000 0.798 112 A CB -0.360 18.694 19.000 0.090 0.000 1.033 112 A HN 0.603 nan 8.150 nan 0.000 0.488 113 P HA 0.190 nan 4.420 nan 0.000 0.275 113 P C -0.454 176.885 177.300 0.066 0.000 1.228 113 P CA 0.061 63.200 63.100 0.064 0.000 0.786 113 P CB 0.532 32.188 31.700 -0.075 0.000 0.927 114 T N 1.891 116.509 114.554 0.106 0.000 2.728 114 T HA 0.302 4.652 4.350 -0.000 0.000 0.296 114 T C 0.062 174.823 174.700 0.101 0.000 0.940 114 T CA -0.245 61.906 62.100 0.085 0.000 1.013 114 T CB 0.192 69.110 68.868 0.084 0.000 0.912 114 T HN 0.073 nan 8.240 nan 0.000 0.484 115 V N 3.743 123.696 119.914 0.065 0.000 2.435 115 V HA 0.585 4.705 4.120 -0.000 0.000 0.290 115 V C 0.025 176.152 176.094 0.054 0.000 1.030 115 V CA -0.631 61.704 62.300 0.058 0.000 0.881 115 V CB 1.810 33.628 31.823 -0.008 0.000 0.983 115 V HN 0.912 nan 8.190 nan 0.000 0.445 116 S N 5.022 120.783 115.700 0.102 0.000 2.571 116 S HA 0.666 5.135 4.470 -0.000 0.000 0.284 116 S C -0.670 173.865 174.600 -0.109 0.000 1.128 116 S CA -0.380 57.825 58.200 0.008 0.000 0.970 116 S CB 1.814 65.139 63.200 0.208 0.000 1.039 116 S HN 0.673 nan 8.310 nan 0.000 0.485 117 I N 2.790 123.163 120.570 -0.328 0.000 2.562 117 I HA 0.669 4.839 4.170 -0.000 0.000 0.301 117 I C -1.846 173.923 176.117 -0.580 0.000 1.003 117 I CA -1.107 60.077 61.300 -0.195 0.000 1.127 117 I CB 1.045 39.095 38.000 0.084 0.000 1.304 117 I HN 0.568 nan 8.210 nan 0.000 0.446 118 F N 6.614 126.578 119.950 0.024 0.000 2.536 118 F HA 0.507 5.034 4.527 -0.000 0.000 0.322 118 F C -2.297 173.340 175.800 -0.271 0.000 1.144 118 F CA -2.019 55.897 58.000 -0.140 0.000 0.924 118 F CB 1.429 40.377 39.000 -0.086 0.000 1.181 118 F HN 0.253 nan 8.300 nan 0.000 0.438 119 P HA 0.165 nan 4.420 nan 0.000 0.271 119 P C -2.559 174.582 177.300 -0.264 0.000 1.233 119 P CA -1.056 61.705 63.100 -0.565 0.000 0.789 119 P CB -0.030 31.213 31.700 -0.762 0.000 0.951 120 P HA 0.023 nan 4.420 nan 0.000 0.268 120 P C -0.126 177.048 177.300 -0.210 0.000 1.205 120 P CA 0.141 63.040 63.100 -0.334 0.000 0.771 120 P CB 0.060 31.410 31.700 -0.584 0.000 0.858 121 S N 0.767 116.380 115.700 -0.146 0.000 2.579 121 S HA 0.058 4.528 4.470 -0.000 0.000 0.275 121 S C 1.544 176.098 174.600 -0.077 0.000 1.345 121 S CA 0.196 58.341 58.200 -0.092 0.000 1.031 121 S CB 0.277 63.433 63.200 -0.073 0.000 0.892 121 S HN 0.519 nan 8.310 nan 0.000 0.529 122 S N 1.351 117.024 115.700 -0.044 0.000 2.383 122 S HA -0.210 4.260 4.470 -0.000 0.000 0.229 122 S C 1.342 175.924 174.600 -0.029 0.000 1.030 122 S CA 1.355 59.541 58.200 -0.025 0.000 1.002 122 S CB -0.822 62.372 63.200 -0.010 0.000 0.829 122 S HN 0.812 nan 8.310 nan 0.000 0.467 123 E N 1.385 121.564 120.200 -0.034 0.000 2.077 123 E HA -0.137 4.213 4.350 -0.000 0.000 0.193 123 E C 2.278 178.854 176.600 -0.041 0.000 0.989 123 E CA 1.392 57.773 56.400 -0.032 0.000 0.800 123 E CB -0.371 29.310 29.700 -0.033 0.000 0.746 123 E HN 0.766 nan 8.360 nan 0.000 0.452 124 Q N 0.280 120.044 119.800 -0.059 0.000 2.119 124 Q HA -0.122 4.218 4.340 -0.000 0.000 0.201 124 Q C 2.013 177.974 176.000 -0.065 0.000 0.972 124 Q CA 0.903 56.664 55.803 -0.070 0.000 0.847 124 Q CB -0.022 28.656 28.738 -0.101 0.000 0.903 124 Q HN 0.313 nan 8.270 nan 0.000 0.433 125 L N 0.499 121.683 121.223 -0.065 0.000 2.191 125 L HA -0.133 4.207 4.340 -0.000 0.000 0.212 125 L C 2.507 179.369 176.870 -0.012 0.000 1.103 125 L CA 1.495 56.312 54.840 -0.039 0.000 0.769 125 L CB -0.523 41.526 42.059 -0.017 0.000 0.908 125 L HN 0.411 nan 8.230 nan 0.000 0.438 126 T N -4.274 110.271 114.554 -0.015 0.000 3.072 126 T HA -0.096 4.254 4.350 -0.000 0.000 0.266 126 T C 1.901 176.596 174.700 -0.009 0.000 1.127 126 T CA 0.907 63.003 62.100 -0.007 0.000 1.107 126 T CB -0.207 68.657 68.868 -0.007 0.000 0.910 126 T HN 0.406 nan 8.240 nan 0.000 0.513 127 S N 0.329 116.018 115.700 -0.018 0.000 2.496 127 S HA 0.408 4.878 4.470 -0.000 0.000 0.224 127 S C 2.058 176.650 174.600 -0.014 0.000 0.996 127 S CA 0.690 58.879 58.200 -0.019 0.000 0.927 127 S CB -0.607 62.575 63.200 -0.029 0.000 0.774 127 S HN 1.176 nan 8.310 nan 0.000 0.524 128 G N -0.055 108.739 108.800 -0.010 0.000 2.232 128 G HA2 -0.039 3.921 3.960 -0.000 0.000 0.226 128 G HA3 -0.039 3.921 3.960 -0.000 0.000 0.226 128 G C 0.360 175.254 174.900 -0.010 0.000 0.996 128 G CA -0.136 44.962 45.100 -0.004 0.000 0.626 128 G HN 1.178 nan 8.290 nan 0.000 0.509 129 G N -0.658 108.123 108.800 -0.030 0.000 2.568 129 G HA2 0.890 4.849 3.960 -0.000 0.000 0.313 129 G HA3 0.890 4.849 3.960 -0.000 0.000 0.313 129 G C -0.523 174.324 174.900 -0.088 0.000 1.227 129 G CA -0.004 45.067 45.100 -0.048 0.000 0.979 129 G HN 1.681 nan 8.290 nan 0.000 0.486 130 A N 0.237 122.983 122.820 -0.123 0.000 2.497 130 A HA 0.698 5.018 4.320 -0.000 0.000 0.280 130 A C -0.468 176.964 177.584 -0.254 0.000 1.065 130 A CA -0.444 51.448 52.037 -0.242 0.000 0.781 130 A CB 1.286 20.099 19.000 -0.311 0.000 1.289 130 A HN 0.765 nan 8.150 nan 0.000 0.415 131 S N 0.996 116.539 115.700 -0.262 0.000 2.449 131 S HA 0.606 5.076 4.470 -0.000 0.000 0.310 131 S C -0.202 174.250 174.600 -0.248 0.000 1.096 131 S CA -0.511 57.549 58.200 -0.234 0.000 1.095 131 S CB 1.479 64.576 63.200 -0.173 0.000 1.007 131 S HN 0.704 nan 8.310 nan 0.000 0.474 132 V N 3.840 123.600 119.914 -0.256 0.000 2.398 132 V HA 0.506 4.626 4.120 -0.000 0.000 0.286 132 V C -0.238 175.846 176.094 -0.016 0.000 1.026 132 V CA -0.655 61.575 62.300 -0.117 0.000 0.868 132 V CB 1.304 33.070 31.823 -0.095 0.000 0.982 132 V HN 0.647 nan 8.190 nan 0.000 0.443 133 V N 3.815 123.820 119.914 0.152 0.000 2.555 133 V HA 0.492 4.612 4.120 -0.000 0.000 0.302 133 V C -0.297 175.927 176.094 0.216 0.000 1.038 133 V CA -0.472 61.875 62.300 0.079 0.000 0.887 133 V CB 1.902 33.603 31.823 -0.203 0.000 0.991 133 V HN 1.016 nan 8.190 nan 0.000 0.434 134 c N 5.986 124.655 118.600 0.115 0.000 2.396 134 c HA 0.756 5.326 4.570 -0.000 0.000 0.321 134 c C -0.850 173.163 174.090 -0.129 0.000 1.233 134 c CA -0.680 55.651 56.329 0.003 0.000 1.440 134 c CB -0.019 42.411 42.510 -0.133 0.000 2.110 134 c HN 0.684 nan 8.230 nan 0.000 0.473 135 F N 5.701 125.778 119.950 0.212 0.000 2.421 135 F HA 0.675 5.202 4.527 -0.000 0.000 0.337 135 F C -0.063 175.806 175.800 0.115 0.000 1.105 135 F CA -0.888 57.206 58.000 0.158 0.000 1.049 135 F CB 1.288 40.402 39.000 0.191 0.000 1.139 135 F HN 0.239 nan 8.300 nan 0.000 0.479 136 L N 4.616 126.031 121.223 0.320 0.000 2.337 136 L HA 0.421 4.761 4.340 -0.000 0.000 0.269 136 L C -0.628 176.487 176.870 0.409 0.000 1.018 136 L CA -0.374 54.617 54.840 0.250 0.000 0.876 136 L CB 0.377 42.505 42.059 0.114 0.000 1.236 136 L HN 0.447 nan 8.230 nan 0.000 0.436 137 N N 1.780 120.668 118.700 0.313 0.000 2.370 137 N HA 0.403 5.142 4.740 -0.000 0.000 0.303 137 N C -0.249 175.380 175.510 0.198 0.000 1.103 137 N CA -0.839 52.348 53.050 0.229 0.000 0.848 137 N CB 1.325 39.881 38.487 0.116 0.000 1.235 137 N HN 0.376 nan 8.380 nan 0.000 0.496 138 N N -0.406 118.328 118.700 0.056 0.000 2.727 138 N HA -0.207 4.533 4.740 -0.000 0.000 0.251 138 N C -1.267 174.290 175.510 0.078 0.000 1.040 138 N CA 0.621 53.672 53.050 0.002 0.000 0.712 138 N CB -1.604 36.896 38.487 0.021 0.000 0.912 138 N HN 0.467 nan 8.380 nan 0.000 0.545 139 F N -1.917 118.082 119.950 0.082 0.000 2.541 139 F HA 0.844 5.371 4.527 -0.000 0.000 0.331 139 F C -0.205 175.757 175.800 0.270 0.000 1.057 139 F CA -1.477 56.543 58.000 0.033 0.000 0.975 139 F CB 1.198 40.038 39.000 -0.266 0.000 1.246 139 F HN 0.020 nan 8.300 nan 0.000 0.484 140 Y N 2.061 122.606 120.300 0.409 0.000 2.480 140 Y HA 0.485 5.035 4.550 -0.000 0.000 0.329 140 Y C -2.945 173.280 175.900 0.542 0.000 1.127 140 Y CA -2.296 56.073 58.100 0.449 0.000 1.037 140 Y CB 2.374 40.990 38.460 0.260 0.000 1.320 140 Y HN 0.525 nan 8.280 nan 0.000 0.446 141 P HA 0.132 nan 4.420 nan 0.000 0.277 141 P C -0.467 176.852 177.300 0.033 0.000 1.276 141 P CA -0.112 62.612 63.100 -0.627 0.000 0.788 141 P CB 1.066 32.450 31.700 -0.526 0.000 1.114 142 K N -0.965 119.259 120.400 -0.294 0.000 2.288 142 K HA 0.025 4.345 4.320 -0.000 0.000 0.201 142 K C 0.131 176.783 176.600 0.087 0.000 1.048 142 K CA 0.774 56.856 56.287 -0.341 0.000 0.956 142 K CB -0.389 31.434 32.500 -1.129 0.000 0.746 142 K HN 0.289 nan 8.250 nan 0.000 0.461 143 D N 1.585 121.983 120.400 -0.005 0.000 2.351 143 D HA 0.250 4.890 4.640 -0.000 0.000 0.251 143 D C -0.423 175.911 176.300 0.058 0.000 1.137 143 D CA 0.266 54.262 54.000 -0.007 0.000 0.879 143 D CB 1.418 42.169 40.800 -0.081 0.000 1.181 143 D HN 0.179 nan 8.370 nan 0.000 0.448 144 I N 1.345 121.940 120.570 0.041 0.000 2.984 144 I HA 0.204 4.374 4.170 -0.000 0.000 0.303 144 I C -1.615 174.513 176.117 0.018 0.000 1.381 144 I CA -0.728 60.553 61.300 -0.032 0.000 0.988 144 I CB 2.350 40.129 38.000 -0.368 0.000 1.307 144 I HN 0.186 nan 8.210 nan 0.000 0.460 145 N N 3.885 122.574 118.700 -0.020 0.000 2.258 145 N HA 0.665 5.405 4.740 -0.000 0.000 0.299 145 N C -1.707 173.783 175.510 -0.033 0.000 1.047 145 N CA -0.494 52.559 53.050 0.005 0.000 0.814 145 N CB 2.898 41.382 38.487 -0.006 0.000 1.413 145 N HN 0.262 nan 8.380 nan 0.000 0.478 146 V N 1.706 121.610 119.914 -0.016 0.000 2.656 146 V HA 0.545 4.665 4.120 -0.000 0.000 0.307 146 V C -1.245 174.801 176.094 -0.079 0.000 1.051 146 V CA -0.530 61.709 62.300 -0.102 0.000 0.893 146 V CB 1.617 33.352 31.823 -0.146 0.000 0.999 146 V HN 0.608 nan 8.190 nan 0.000 0.426 147 K N 5.477 125.785 120.400 -0.154 0.000 2.397 147 K HA 0.457 4.777 4.320 -0.000 0.000 0.253 147 K C -1.845 174.643 176.600 -0.188 0.000 0.932 147 K CA -0.616 55.625 56.287 -0.077 0.000 0.795 147 K CB 1.539 34.017 32.500 -0.036 0.000 1.159 147 K HN 0.726 nan 8.250 nan 0.000 0.424 148 W N 3.254 124.553 121.300 -0.002 0.000 2.438 148 W HA 0.412 5.072 4.660 -0.000 0.000 0.324 148 W C -0.186 176.318 176.519 -0.024 0.000 1.119 148 W CA -0.488 56.858 57.345 0.001 0.000 1.221 148 W CB 1.418 30.889 29.460 0.017 0.000 1.253 148 W HN 0.264 nan 8.180 nan 0.000 0.555 149 K N 3.659 124.193 120.400 0.223 0.000 2.427 149 K HA 0.571 4.891 4.320 -0.000 0.000 0.252 149 K C -1.148 175.444 176.600 -0.015 0.000 0.931 149 K CA -0.856 55.468 56.287 0.062 0.000 0.793 149 K CB 2.296 34.788 32.500 -0.013 0.000 1.211 149 K HN 0.336 nan 8.250 nan 0.000 0.426 150 I N 2.656 123.140 120.570 -0.143 0.000 2.389 150 I HA 0.116 4.286 4.170 -0.000 0.000 0.288 150 I C -0.448 175.452 176.117 -0.363 0.000 0.999 150 I CA -0.427 60.641 61.300 -0.386 0.000 1.129 150 I CB 1.519 39.256 38.000 -0.438 0.000 1.288 150 I HN 0.676 nan 8.210 nan 0.000 0.444 151 D N 5.422 125.593 120.400 -0.381 0.000 2.751 151 D HA -0.209 4.430 4.640 -0.000 0.000 0.233 151 D C 1.128 177.339 176.300 -0.148 0.000 1.149 151 D CA 1.699 55.567 54.000 -0.220 0.000 0.682 151 D CB -0.886 39.837 40.800 -0.129 0.000 1.068 151 D HN 1.148 nan 8.370 nan 0.000 0.429 152 G N -1.714 107.001 108.800 -0.141 0.000 2.217 152 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.246 152 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.246 152 G C 0.311 175.167 174.900 -0.072 0.000 0.990 152 G CA 0.467 45.513 45.100 -0.090 0.000 0.627 152 G HN 0.801 nan 8.290 nan 0.000 0.522 153 S N 0.219 115.867 115.700 -0.086 0.000 2.509 153 S HA 0.610 5.080 4.470 -0.000 0.000 0.297 153 S C -0.143 174.432 174.600 -0.041 0.000 1.118 153 S CA -0.537 57.628 58.200 -0.059 0.000 1.074 153 S CB 2.568 65.730 63.200 -0.062 0.000 1.038 153 S HN 0.516 nan 8.310 nan 0.000 0.498 154 E N 1.005 121.197 120.200 -0.014 0.000 2.414 154 E HA 0.088 4.438 4.350 -0.000 0.000 0.263 154 E C -0.247 176.368 176.600 0.024 0.000 1.000 154 E CA -0.152 56.260 56.400 0.019 0.000 0.914 154 E CB 0.460 30.172 29.700 0.020 0.000 0.948 154 E HN 0.437 nan 8.360 nan 0.000 0.444 155 R N 2.876 123.418 120.500 0.069 0.000 2.439 155 R HA 0.146 4.486 4.340 -0.000 0.000 0.310 155 R C -0.333 176.016 176.300 0.081 0.000 0.955 155 R CA -0.132 55.999 56.100 0.051 0.000 0.853 155 R CB 1.002 31.323 30.300 0.035 0.000 1.171 155 R HN 0.576 nan 8.270 nan 0.000 0.449 156 Q N 1.961 121.791 119.800 0.049 0.000 2.287 156 Q HA 0.217 4.557 4.340 -0.000 0.000 0.201 156 Q C -0.138 175.879 176.000 0.029 0.000 0.946 156 Q CA 0.754 56.589 55.803 0.054 0.000 0.868 156 Q CB 0.122 28.885 28.738 0.042 0.000 0.967 156 Q HN 0.721 nan 8.270 nan 0.000 0.516 157 N N 0.142 118.847 118.700 0.007 0.000 2.483 157 N HA 0.358 5.098 4.740 -0.000 0.000 0.269 157 N C 0.409 175.895 175.510 -0.039 0.000 1.209 157 N CA 0.160 53.206 53.050 -0.006 0.000 0.969 157 N CB 0.756 39.240 38.487 -0.005 0.000 1.173 157 N HN 0.303 nan 8.380 nan 0.000 0.475 158 G N -0.876 107.897 108.800 -0.045 0.000 2.143 158 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.249 158 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.249 158 G C -0.321 174.503 174.900 -0.127 0.000 0.981 158 G CA -0.116 44.934 45.100 -0.082 0.000 0.665 158 G HN 0.467 nan 8.290 nan 0.000 0.528 159 V N 1.547 121.410 119.914 -0.084 0.000 2.370 159 V HA 0.666 4.786 4.120 -0.000 0.000 0.279 159 V C 0.491 176.576 176.094 -0.016 0.000 1.029 159 V CA -0.500 61.753 62.300 -0.078 0.000 0.870 159 V CB 1.564 33.404 31.823 0.029 0.000 0.984 159 V HN 0.302 nan 8.190 nan 0.000 0.451 160 L N 5.477 126.679 121.223 -0.035 0.000 2.356 160 L HA 0.572 4.912 4.340 -0.000 0.000 0.277 160 L C -0.334 176.495 176.870 -0.068 0.000 0.996 160 L CA -0.400 54.423 54.840 -0.027 0.000 0.822 160 L CB 1.923 43.961 42.059 -0.036 0.000 1.256 160 L HN 0.636 nan 8.230 nan 0.000 0.413 161 N N 1.121 119.734 118.700 -0.144 0.000 2.384 161 N HA 0.624 5.363 4.740 -0.000 0.000 0.301 161 N C -1.135 173.952 175.510 -0.705 0.000 1.133 161 N CA -0.564 52.224 53.050 -0.436 0.000 0.853 161 N CB 2.210 40.360 38.487 -0.560 0.000 1.241 161 N HN 0.383 nan 8.380 nan 0.000 0.502 162 S N 0.583 115.797 115.700 -0.810 0.000 2.548 162 S HA 0.513 4.983 4.470 -0.000 0.000 0.276 162 S C -1.852 172.445 174.600 -0.506 0.000 1.129 162 S CA -0.692 57.194 58.200 -0.523 0.000 0.931 162 S CB 0.700 63.817 63.200 -0.138 0.000 1.068 162 S HN 0.488 nan 8.310 nan 0.000 0.480 163 W N 3.091 124.470 121.300 0.132 0.000 2.666 163 W HA 0.353 5.012 4.660 -0.000 0.000 0.334 163 W C 0.375 176.972 176.519 0.130 0.000 1.051 163 W CA -0.884 56.553 57.345 0.153 0.000 1.224 163 W CB 1.517 31.067 29.460 0.148 0.000 1.405 163 W HN 0.745 nan 8.180 nan 0.000 0.513 164 T N -1.086 113.660 114.554 0.320 0.000 2.882 164 T HA 0.138 4.488 4.350 -0.000 0.000 0.287 164 T C 0.144 174.998 174.700 0.256 0.000 1.014 164 T CA -0.633 61.595 62.100 0.213 0.000 1.049 164 T CB 1.367 70.302 68.868 0.111 0.000 1.001 164 T HN 0.171 nan 8.240 nan 0.000 0.525 165 D N 0.804 121.305 120.400 0.169 0.000 2.363 165 D HA 0.077 4.717 4.640 -0.000 0.000 0.240 165 D C 0.473 176.794 176.300 0.035 0.000 1.236 165 D CA -0.179 53.913 54.000 0.152 0.000 0.927 165 D CB 0.407 41.260 40.800 0.088 0.000 1.150 165 D HN 0.683 nan 8.370 nan 0.000 0.458 166 Q N 0.587 120.339 119.800 -0.079 0.000 2.315 166 Q HA -0.041 4.299 4.340 -0.000 0.000 0.289 166 Q C -0.524 175.327 176.000 -0.248 0.000 1.044 166 Q CA 0.138 55.659 55.803 -0.470 0.000 0.920 166 Q CB 0.616 29.069 28.738 -0.475 0.000 1.214 166 Q HN 0.272 nan 8.270 nan 0.000 0.392 167 D N 1.393 121.631 120.400 -0.270 0.000 2.280 167 D HA 0.051 4.691 4.640 -0.000 0.000 0.243 167 D C 0.455 176.679 176.300 -0.127 0.000 1.129 167 D CA -0.078 53.831 54.000 -0.152 0.000 0.848 167 D CB 1.274 41.993 40.800 -0.134 0.000 1.107 167 D HN 0.637 nan 8.370 nan 0.000 0.471 168 S N 3.344 118.996 115.700 -0.081 0.000 2.474 168 S HA -0.229 4.241 4.470 -0.000 0.000 0.235 168 S C 1.607 176.170 174.600 -0.062 0.000 0.997 168 S CA 0.881 59.044 58.200 -0.063 0.000 0.949 168 S CB -0.185 62.996 63.200 -0.032 0.000 0.766 168 S HN 0.633 nan 8.310 nan 0.000 0.517 169 K N 2.645 123.008 120.400 -0.063 0.000 2.155 169 K HA -0.084 4.236 4.320 -0.000 0.000 0.203 169 K C 1.029 177.593 176.600 -0.061 0.000 1.052 169 K CA 1.688 57.944 56.287 -0.053 0.000 0.948 169 K CB -0.191 32.281 32.500 -0.047 0.000 0.728 169 K HN 0.513 nan 8.250 nan 0.000 0.448 170 D N -1.602 118.750 120.400 -0.080 0.000 2.530 170 D HA 0.093 4.733 4.640 -0.000 0.000 0.253 170 D C -0.482 175.744 176.300 -0.123 0.000 1.338 170 D CA -0.021 53.928 54.000 -0.085 0.000 0.806 170 D CB 0.230 40.991 40.800 -0.065 0.000 1.160 170 D HN 0.067 nan 8.370 nan 0.000 0.514 171 S N -0.536 115.074 115.700 -0.150 0.000 3.476 171 S HA -0.173 4.297 4.470 -0.000 0.000 0.309 171 S C 0.591 175.049 174.600 -0.236 0.000 1.222 171 S CA 1.195 59.272 58.200 -0.204 0.000 0.922 171 S CB -2.493 60.581 63.200 -0.211 0.000 1.023 171 S HN 0.893 nan 8.310 nan 0.000 0.591 172 T N -1.491 112.931 114.554 -0.220 0.000 2.923 172 T HA 0.772 5.121 4.350 -0.000 0.000 0.281 172 T C -0.317 174.108 174.700 -0.459 0.000 0.995 172 T CA -0.664 61.324 62.100 -0.186 0.000 0.985 172 T CB 1.050 69.864 68.868 -0.091 0.000 1.114 172 T HN 0.164 nan 8.240 nan 0.000 0.548 173 Y N -0.787 119.318 120.300 -0.325 0.000 2.549 173 Y HA 0.695 5.245 4.550 -0.000 0.000 0.339 173 Y C 0.492 175.906 175.900 -0.809 0.000 1.053 173 Y CA -0.855 56.944 58.100 -0.501 0.000 1.105 173 Y CB 2.560 40.693 38.460 -0.546 0.000 1.258 173 Y HN 0.793 nan 8.280 nan 0.000 0.478 174 S N 2.149 117.720 115.700 -0.216 0.000 2.627 174 S HA 0.714 5.184 4.470 -0.000 0.000 0.283 174 S C -1.416 173.353 174.600 0.283 0.000 1.127 174 S CA -0.935 57.272 58.200 0.012 0.000 0.863 174 S CB 2.147 65.374 63.200 0.045 0.000 1.121 174 S HN 0.650 nan 8.310 nan 0.000 0.479 175 M N 1.912 121.749 119.600 0.394 0.000 2.433 175 M HA 0.574 5.054 4.480 -0.000 0.000 0.290 175 M C -1.622 174.779 176.300 0.168 0.000 1.173 175 M CA -0.309 55.121 55.300 0.217 0.000 0.905 175 M CB 2.094 34.846 32.600 0.253 0.000 1.692 175 M HN 0.651 nan 8.290 nan 0.000 0.462 176 S N 2.012 117.728 115.700 0.026 0.000 2.482 176 S HA 0.700 5.169 4.470 -0.000 0.000 0.303 176 S C -1.310 173.239 174.600 -0.084 0.000 1.091 176 S CA -0.418 57.823 58.200 0.068 0.000 1.057 176 S CB 1.800 65.107 63.200 0.178 0.000 1.031 176 S HN 0.721 nan 8.310 nan 0.000 0.485 177 S N 2.731 118.423 115.700 -0.013 0.000 2.502 177 S HA 0.701 5.171 4.470 -0.000 0.000 0.304 177 S C -1.087 173.634 174.600 0.202 0.000 1.097 177 S CA -0.400 57.866 58.200 0.111 0.000 1.045 177 S CB 1.236 64.596 63.200 0.266 0.000 1.019 177 S HN 0.750 nan 8.310 nan 0.000 0.481 178 T N 4.934 119.525 114.554 0.061 0.000 2.809 178 T HA 0.424 4.774 4.350 -0.000 0.000 0.284 178 T C -0.990 173.542 174.700 -0.281 0.000 0.992 178 T CA -0.410 61.641 62.100 -0.082 0.000 0.957 178 T CB 1.054 69.856 68.868 -0.109 0.000 0.942 178 T HN 0.524 nan 8.240 nan 0.000 0.439 179 L N 4.206 125.043 121.223 -0.644 0.000 2.257 179 L HA 0.585 4.925 4.340 -0.000 0.000 0.290 179 L C -0.294 176.318 176.870 -0.430 0.000 1.044 179 L CA 0.286 54.662 54.840 -0.774 0.000 0.810 179 L CB 0.732 41.927 42.059 -1.440 0.000 1.193 179 L HN 0.562 nan 8.230 nan 0.000 0.425 180 T N 6.576 120.966 114.554 -0.272 0.000 2.779 180 T HA 0.641 4.991 4.350 -0.000 0.000 0.280 180 T C -0.202 174.425 174.700 -0.122 0.000 0.987 180 T CA -0.335 61.657 62.100 -0.181 0.000 0.966 180 T CB 0.907 69.695 68.868 -0.133 0.000 0.933 180 T HN 0.463 nan 8.240 nan 0.000 0.442 181 L N 1.941 123.111 121.223 -0.090 0.000 2.286 181 L HA 0.650 4.990 4.340 -0.000 0.000 0.265 181 L C 1.047 177.917 176.870 0.000 0.000 1.012 181 L CA -1.344 53.487 54.840 -0.014 0.000 0.818 181 L CB 1.685 43.784 42.059 0.066 0.000 1.337 181 L HN 0.647 nan 8.230 nan 0.000 0.438 182 T N -2.962 111.613 114.554 0.034 0.000 2.860 182 T HA 0.072 4.422 4.350 -0.000 0.000 0.299 182 T C 0.888 175.634 174.700 0.076 0.000 1.045 182 T CA -0.496 61.626 62.100 0.037 0.000 1.071 182 T CB 1.186 70.078 68.868 0.040 0.000 0.985 182 T HN 0.694 nan 8.240 nan 0.000 0.537 183 K N 0.671 121.105 120.400 0.058 0.000 2.057 183 K HA -0.178 4.142 4.320 -0.000 0.000 0.207 183 K C 1.222 177.906 176.600 0.140 0.000 1.049 183 K CA 1.887 58.231 56.287 0.096 0.000 0.931 183 K CB -0.517 32.015 32.500 0.054 0.000 0.714 183 K HN 0.659 nan 8.250 nan 0.000 0.440 184 D N 0.770 121.224 120.400 0.090 0.000 2.144 184 D HA -0.150 4.490 4.640 -0.000 0.000 0.200 184 D C 1.827 178.183 176.300 0.094 0.000 0.978 184 D CA 0.965 55.011 54.000 0.076 0.000 0.833 184 D CB -0.024 40.803 40.800 0.045 0.000 0.961 184 D HN 0.467 nan 8.370 nan 0.000 0.470 185 E N -0.722 119.554 120.200 0.125 0.000 2.106 185 E HA -0.197 4.153 4.350 -0.000 0.000 0.192 185 E C 1.983 178.750 176.600 0.279 0.000 0.984 185 E CA 0.424 56.932 56.400 0.179 0.000 0.806 185 E CB -0.085 29.726 29.700 0.184 0.000 0.750 185 E HN 0.295 nan 8.360 nan 0.000 0.458 186 Y N 1.584 121.973 120.300 0.148 0.000 2.181 186 Y HA -0.163 4.387 4.550 -0.000 0.000 0.288 186 Y C 1.864 177.891 175.900 0.210 0.000 1.146 186 Y CA 1.657 59.872 58.100 0.192 0.000 1.164 186 Y CB 0.134 38.612 38.460 0.031 0.000 0.982 186 Y HN 0.006 nan 8.280 nan 0.000 0.515 187 E N 0.345 120.595 120.200 0.082 0.000 2.418 187 E HA -0.145 4.205 4.350 -0.000 0.000 0.197 187 E C 2.054 178.607 176.600 -0.078 0.000 1.026 187 E CA 0.603 56.984 56.400 -0.031 0.000 0.862 187 E CB -0.222 29.521 29.700 0.072 0.000 0.799 187 E HN 0.567 nan 8.360 nan 0.000 0.518 188 R N 0.104 120.551 120.500 -0.087 0.000 2.200 188 R HA -0.034 4.306 4.340 -0.000 0.000 0.208 188 R C 0.653 176.705 176.300 -0.412 0.000 1.033 188 R CA 0.625 56.581 56.100 -0.240 0.000 1.000 188 R CB 0.291 30.421 30.300 -0.283 0.000 0.906 188 R HN 0.095 nan 8.270 nan 0.000 0.462 189 H N -1.189 117.836 119.070 -0.075 0.000 2.676 189 H HA 0.238 4.794 4.556 -0.000 0.000 0.352 189 H C -0.126 175.099 175.328 -0.171 0.000 1.193 189 H CA -0.594 55.370 56.048 -0.140 0.000 1.243 189 H CB 1.959 31.599 29.762 -0.203 0.000 1.751 189 H HN 0.076 nan 8.280 nan 0.000 0.567 190 N N -0.412 118.225 118.700 -0.103 0.000 2.607 190 N HA -0.048 4.692 4.740 -0.000 0.000 0.207 190 N C 0.020 175.425 175.510 -0.175 0.000 1.040 190 N CA 0.091 53.082 53.050 -0.098 0.000 0.947 190 N CB 0.545 38.987 38.487 -0.076 0.000 1.293 190 N HN 0.401 nan 8.380 nan 0.000 0.446 191 S N -0.394 115.089 115.700 -0.361 0.000 2.501 191 S HA 0.490 4.959 4.470 -0.000 0.000 0.301 191 S C -1.551 172.617 174.600 -0.720 0.000 1.096 191 S CA -0.666 57.307 58.200 -0.377 0.000 1.063 191 S CB 0.636 63.703 63.200 -0.221 0.000 1.042 191 S HN 0.156 nan 8.310 nan 0.000 0.494 192 Y N 1.216 121.231 120.300 -0.475 0.000 2.391 192 Y HA 0.537 5.087 4.550 -0.000 0.000 0.341 192 Y C 0.305 176.074 175.900 -0.218 0.000 0.965 192 Y CA -0.578 57.305 58.100 -0.362 0.000 1.067 192 Y CB 2.700 40.787 38.460 -0.621 0.000 1.199 192 Y HN 0.685 nan 8.280 nan 0.000 0.450 193 T N 2.449 117.056 114.554 0.089 0.000 2.881 193 T HA 0.304 4.654 4.350 -0.000 0.000 0.290 193 T C -1.414 173.222 174.700 -0.108 0.000 1.000 193 T CA -0.561 61.536 62.100 -0.004 0.000 0.978 193 T CB 1.130 69.965 68.868 -0.054 0.000 0.997 193 T HN 0.742 nan 8.240 nan 0.000 0.443 194 c N 4.288 122.706 118.600 -0.304 0.000 2.281 194 c HA 0.619 5.189 4.570 -0.000 0.000 0.325 194 c C -0.365 173.501 174.090 -0.372 0.000 1.282 194 c CA -0.416 55.519 56.329 -0.656 0.000 1.640 194 c CB -0.752 41.296 42.510 -0.770 0.000 2.288 194 c HN 0.918 nan 8.230 nan 0.000 0.507 195 E N 4.268 124.264 120.200 -0.341 0.000 2.199 195 E HA 0.591 4.941 4.350 -0.000 0.000 0.265 195 E C -0.750 175.738 176.600 -0.187 0.000 0.882 195 E CA -0.355 55.924 56.400 -0.202 0.000 0.759 195 E CB 1.892 31.512 29.700 -0.134 0.000 1.148 195 E HN 0.809 nan 8.360 nan 0.000 0.412 196 A N 2.433 125.166 122.820 -0.145 0.000 2.288 196 A HA 0.526 4.846 4.320 -0.000 0.000 0.320 196 A C -0.068 177.468 177.584 -0.081 0.000 1.217 196 A CA -0.663 51.297 52.037 -0.128 0.000 0.840 196 A CB 0.724 19.642 19.000 -0.138 0.000 1.179 196 A HN 0.563 nan 8.150 nan 0.000 0.504 197 T N 0.315 114.829 114.554 -0.066 0.000 2.792 197 T HA 0.632 4.982 4.350 -0.000 0.000 0.280 197 T C -0.667 174.034 174.700 0.002 0.000 0.990 197 T CA -0.466 61.616 62.100 -0.030 0.000 0.960 197 T CB 0.795 69.643 68.868 -0.034 0.000 0.939 197 T HN 0.744 nan 8.240 nan 0.000 0.439 198 H N 2.447 121.454 119.070 -0.105 0.000 2.895 198 H HA 0.329 4.885 4.556 -0.000 0.000 0.373 198 H C 0.820 176.117 175.328 -0.052 0.000 1.174 198 H CA -0.809 55.176 56.048 -0.106 0.000 1.144 198 H CB 2.437 32.119 29.762 -0.133 0.000 1.793 198 H HN 0.851 nan 8.280 nan 0.000 0.551 199 K N 0.784 120.839 120.400 -0.575 0.000 2.360 199 K HA -0.085 4.235 4.320 -0.000 0.000 0.201 199 K C 0.998 177.513 176.600 -0.140 0.000 1.046 199 K CA 1.834 57.938 56.287 -0.306 0.000 0.945 199 K CB -0.088 32.215 32.500 -0.327 0.000 0.750 199 K HN 0.491 nan 8.250 nan 0.000 0.464 200 T N -2.144 112.396 114.554 -0.024 0.000 3.051 200 T HA -0.032 4.318 4.350 -0.000 0.000 0.269 200 T C 0.769 175.515 174.700 0.077 0.000 1.127 200 T CA 0.408 62.580 62.100 0.119 0.000 1.107 200 T CB 0.020 69.058 68.868 0.282 0.000 0.898 200 T HN 0.180 nan 8.240 nan 0.000 0.517 201 S N -0.410 115.321 115.700 0.051 0.000 2.535 201 S HA 0.434 4.904 4.470 -0.000 0.000 0.272 201 S C 0.804 175.409 174.600 0.009 0.000 1.149 201 S CA -0.076 58.143 58.200 0.032 0.000 0.888 201 S CB 1.696 64.920 63.200 0.041 0.000 1.110 201 S HN 0.247 nan 8.310 nan 0.000 0.463 202 T N 1.588 116.144 114.554 0.002 0.000 2.995 202 T HA 0.106 4.456 4.350 -0.000 0.000 0.269 202 T C 0.580 175.275 174.700 -0.008 0.000 1.091 202 T CA 1.282 63.378 62.100 -0.007 0.000 1.128 202 T CB -0.406 68.459 68.868 -0.005 0.000 0.891 202 T HN 0.762 nan 8.240 nan 0.000 0.492 203 S N 1.743 117.441 115.700 -0.004 0.000 2.473 203 S HA 0.692 5.162 4.470 -0.000 0.000 0.307 203 S C -3.022 171.572 174.600 -0.010 0.000 1.094 203 S CA -1.663 56.532 58.200 -0.008 0.000 1.070 203 S CB 1.472 64.667 63.200 -0.007 0.000 1.019 203 S HN 0.115 nan 8.310 nan 0.000 0.480 204 P HA 0.162 nan 4.420 nan 0.000 0.266 204 P C -0.687 176.595 177.300 -0.030 0.000 1.193 204 P CA -0.070 63.012 63.100 -0.030 0.000 0.770 204 P CB 0.214 31.888 31.700 -0.044 0.000 0.836 205 I N 1.984 122.532 120.570 -0.037 0.000 2.352 205 I HA 0.128 4.298 4.170 -0.000 0.000 0.290 205 I C 0.023 176.104 176.117 -0.060 0.000 1.036 205 I CA -0.395 60.883 61.300 -0.037 0.000 1.336 205 I CB 0.765 38.746 38.000 -0.031 0.000 1.407 205 I HN -0.031 nan 8.210 nan 0.000 0.497 206 V N 7.472 127.355 119.914 -0.052 0.000 2.398 206 V HA 0.436 4.556 4.120 -0.000 0.000 0.286 206 V C 0.014 176.075 176.094 -0.055 0.000 1.026 206 V CA -0.739 61.522 62.300 -0.066 0.000 0.868 206 V CB 1.514 33.306 31.823 -0.053 0.000 0.982 206 V HN 0.541 nan 8.190 nan 0.000 0.443 207 K N 2.892 123.250 120.400 -0.070 0.000 2.378 207 K HA 0.765 5.085 4.320 -0.000 0.000 0.252 207 K C -0.872 175.724 176.600 -0.007 0.000 0.931 207 K CA -0.410 55.856 56.287 -0.036 0.000 0.794 207 K CB 2.332 34.805 32.500 -0.045 0.000 1.181 207 K HN 0.671 nan 8.250 nan 0.000 0.425 208 S N 1.441 117.166 115.700 0.041 0.000 2.627 208 S HA 0.797 5.266 4.470 -0.000 0.000 0.283 208 S C -1.151 173.567 174.600 0.196 0.000 1.127 208 S CA -0.832 57.404 58.200 0.061 0.000 0.863 208 S CB 1.208 64.403 63.200 -0.008 0.000 1.121 208 S HN 0.528 nan 8.310 nan 0.000 0.479 209 F N -0.703 119.310 119.950 0.105 0.000 2.662 209 F HA 0.684 5.211 4.527 -0.000 0.000 0.312 209 F C -1.302 174.592 175.800 0.156 0.000 1.113 209 F CA -1.041 57.023 58.000 0.107 0.000 0.951 209 F CB 0.959 40.020 39.000 0.102 0.000 1.344 209 F HN 0.314 nan 8.300 nan 0.000 0.462 210 N N 1.754 120.618 118.700 0.272 0.000 2.400 210 N HA 0.295 5.035 4.740 -0.000 0.000 0.288 210 N C -0.925 174.822 175.510 0.395 0.000 1.024 210 N CA -0.705 52.459 53.050 0.189 0.000 0.894 210 N CB 2.180 40.736 38.487 0.115 0.000 1.173 210 N HN 0.760 nan 8.380 nan 0.000 0.487 211 R N 1.797 122.500 120.500 0.338 0.000 2.640 211 R HA -0.077 4.263 4.340 -0.000 0.000 0.270 211 R C 0.720 177.151 176.300 0.219 0.000 1.024 211 R CA 0.408 56.719 56.100 0.352 0.000 1.085 211 R CB 0.105 30.463 30.300 0.098 0.000 0.963 211 R HN 0.739 nan 8.270 nan 0.000 0.426 212 N N 1.256 120.077 118.700 0.202 0.000 2.828 212 N HA -0.207 4.533 4.740 -0.000 0.000 0.248 212 N C -1.317 174.258 175.510 0.109 0.000 1.044 212 N CA 1.426 54.551 53.050 0.125 0.000 0.851 212 N CB -0.227 38.312 38.487 0.086 0.000 1.136 212 N HN 0.738 nan 8.380 nan 0.000 0.572 213 E N 0.628 120.911 120.200 0.138 0.000 2.183 213 E HA 0.249 4.599 4.350 -0.000 0.000 0.271 213 E C 0.266 176.926 176.600 0.101 0.000 0.919 213 E CA -0.595 55.870 56.400 0.108 0.000 0.781 213 E CB 2.233 32.000 29.700 0.111 0.000 1.140 213 E HN 0.325 nan 8.360 nan 0.000 0.402 214 C N 0.000 119.339 119.300 0.064 0.000 2.653 214 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 214 C CA 0.000 59.043 59.018 0.042 0.000 1.963 214 C CB 0.000 27.759 27.740 0.031 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568