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 3f2i_1_A DATA FIRST_RESID 2 DATA SEQUENCE ELYLIRHGIA EAQXXXIKDE ERELTQEGKQ KTEKVAYRLV KLGRQFDLIV DATA SEQUENCE TSPLIRARQT AEILLASGLS CQLEESNHLA PNGNIFNWLD YWLKPKNFPE DATA SEQUENCE NAQIAIVGHE PCLSNWTEIL LWGEAKDSLV LKKAGXIGLK LPEIGSPVGR DATA SEQUENCE SQXFWLTPPR YLLL 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.677 176.600 0.129 0.000 1.382 2 E CA 0.000 56.495 56.400 0.158 0.000 0.976 2 E CB 0.000 29.849 29.700 0.249 0.000 0.812 3 L N 2.842 124.064 121.223 -0.002 0.000 2.313 3 L HA 0.474 4.814 4.340 0.000 0.000 0.283 3 L C -1.641 175.086 176.870 -0.238 0.000 1.013 3 L CA -0.408 54.431 54.840 -0.001 0.000 0.816 3 L CB 0.771 42.865 42.059 0.059 0.000 1.236 3 L HN 0.480 nan 8.230 nan 0.000 0.419 4 Y N 5.440 125.741 120.300 0.001 0.000 2.464 4 Y HA 0.493 5.043 4.550 0.000 0.000 0.326 4 Y C -0.728 175.053 175.900 -0.199 0.000 0.969 4 Y CA -0.763 57.295 58.100 -0.070 0.000 1.270 4 Y CB 1.015 39.463 38.460 -0.019 0.000 1.103 4 Y HN 0.305 nan 8.280 nan 0.000 0.491 5 L N 5.482 126.631 121.223 -0.123 0.000 2.265 5 L HA 0.424 4.764 4.340 0.000 0.000 0.288 5 L C -0.354 176.388 176.870 -0.214 0.000 1.058 5 L CA 0.019 54.738 54.840 -0.201 0.000 0.809 5 L CB 0.308 42.225 42.059 -0.236 0.000 1.179 5 L HN 0.471 nan 8.230 nan 0.000 0.429 6 I N 3.385 123.814 120.570 -0.234 0.000 2.410 6 I HA 0.414 4.585 4.170 0.000 0.000 0.286 6 I C 0.232 176.190 176.117 -0.265 0.000 1.009 6 I CA -0.697 60.466 61.300 -0.227 0.000 1.111 6 I CB 1.471 39.356 38.000 -0.190 0.000 1.262 6 I HN 0.595 nan 8.210 nan 0.000 0.443 7 R N 4.606 124.934 120.500 -0.285 0.000 2.594 7 R HA 0.185 4.525 4.340 0.000 0.000 0.272 7 R C -0.111 175.986 176.300 -0.338 0.000 1.074 7 R CA -0.479 55.401 56.100 -0.366 0.000 1.105 7 R CB 0.600 30.667 30.300 -0.388 0.000 1.008 7 R HN 0.664 nan 8.270 nan 0.000 0.472 8 H N 0.844 119.760 119.070 -0.257 0.000 2.836 8 H HA 0.245 4.801 4.556 0.000 0.000 0.368 8 H C 0.465 175.713 175.328 -0.133 0.000 1.164 8 H CA -0.059 55.867 56.048 -0.204 0.000 1.425 8 H CB 0.323 29.944 29.762 -0.235 0.000 1.414 8 H HN 0.710 nan 8.280 nan 0.000 0.614 9 G N 1.070 109.932 108.800 0.104 0.000 2.653 9 G HA2 0.284 4.244 3.960 0.000 0.000 0.265 9 G HA3 0.284 4.244 3.960 0.000 0.000 0.265 9 G C -0.040 174.952 174.900 0.154 0.000 1.237 9 G CA -0.860 44.277 45.100 0.061 0.000 0.946 9 G HN 0.782 nan 8.290 nan 0.000 0.522 10 I N 0.793 121.398 120.570 0.059 0.000 2.752 10 I HA 0.268 4.438 4.170 0.000 0.000 0.289 10 I C 0.948 177.093 176.117 0.046 0.000 1.197 10 I CA 0.288 61.621 61.300 0.055 0.000 1.432 10 I CB 0.439 38.445 38.000 0.010 0.000 1.359 10 I HN 0.521 nan 8.210 nan 0.000 0.571 11 A N 5.973 128.818 122.820 0.042 0.000 2.437 11 A HA 0.608 4.928 4.320 0.000 0.000 0.288 11 A C -0.415 177.163 177.584 -0.009 0.000 1.201 11 A CA -0.772 51.261 52.037 -0.007 0.000 0.795 11 A CB 0.834 19.796 19.000 -0.064 0.000 1.359 11 A HN 0.588 nan 8.150 nan 0.000 0.435 12 E N 0.194 120.380 120.200 -0.023 0.000 2.438 12 E HA 0.346 4.696 4.350 0.000 0.000 0.261 12 E C 0.522 177.112 176.600 -0.016 0.000 1.103 12 E CA 0.482 56.871 56.400 -0.019 0.000 0.959 12 E CB 0.543 30.229 29.700 -0.023 0.000 0.958 12 E HN 0.750 nan 8.360 nan 0.000 0.447 13 A N 2.206 125.018 122.820 -0.013 0.000 2.313 13 A HA 0.078 4.398 4.320 0.000 0.000 0.261 13 A C 0.713 178.288 177.584 -0.015 0.000 1.090 13 A CA -0.381 51.650 52.037 -0.011 0.000 0.807 13 A CB 0.471 19.465 19.000 -0.010 0.000 1.055 13 A HN 0.598 nan 8.150 nan 0.000 0.492 19 K N 2.849 123.234 120.400 -0.025 0.000 2.453 19 K HA 0.005 4.325 4.320 0.000 0.000 0.280 19 K C 0.870 177.447 176.600 -0.038 0.000 1.045 19 K CA 0.689 56.957 56.287 -0.030 0.000 1.059 19 K CB 0.471 32.953 32.500 -0.030 0.000 0.901 19 K HN 0.610 nan 8.250 nan 0.000 0.475 20 D N 3.674 124.048 120.400 -0.043 0.000 2.309 20 D HA -0.193 4.447 4.640 0.000 0.000 0.212 20 D C 0.363 176.621 176.300 -0.070 0.000 0.968 20 D CA 1.361 55.330 54.000 -0.053 0.000 0.882 20 D CB 0.360 41.128 40.800 -0.053 0.000 0.918 20 D HN 0.541 nan 8.370 nan 0.000 0.503 21 E N 0.481 120.640 120.200 -0.069 0.000 2.347 21 E HA -0.036 4.314 4.350 0.000 0.000 0.196 21 E C 1.438 178.000 176.600 -0.062 0.000 1.008 21 E CA 0.609 56.962 56.400 -0.078 0.000 0.852 21 E CB -0.075 29.584 29.700 -0.070 0.000 0.783 21 E HN 0.525 nan 8.360 nan 0.000 0.505 22 E N 0.495 120.663 120.200 -0.052 0.000 2.474 22 E HA 0.090 4.440 4.350 0.000 0.000 0.195 22 E C -0.107 176.464 176.600 -0.048 0.000 1.039 22 E CA -0.252 56.121 56.400 -0.043 0.000 0.881 22 E CB 0.366 30.046 29.700 -0.033 0.000 0.970 22 E HN 0.121 nan 8.360 nan 0.000 0.486 23 R N 1.994 122.459 120.500 -0.058 0.000 2.484 23 R HA 0.079 4.419 4.340 0.000 0.000 0.293 23 R C 0.129 176.386 176.300 -0.071 0.000 1.023 23 R CA 0.644 56.709 56.100 -0.060 0.000 1.037 23 R CB 0.370 30.630 30.300 -0.065 0.000 0.951 23 R HN 0.170 nan 8.270 nan 0.000 0.418 24 E N 2.211 122.379 120.200 -0.054 0.000 2.243 24 E HA 0.295 4.645 4.350 0.000 0.000 0.260 24 E C 0.002 176.574 176.600 -0.047 0.000 0.985 24 E CA -0.930 55.439 56.400 -0.052 0.000 0.858 24 E CB 1.221 30.900 29.700 -0.035 0.000 1.210 24 E HN 0.277 nan 8.360 nan 0.000 0.411 25 L N 1.503 122.701 121.223 -0.041 0.000 2.483 25 L HA 0.059 4.399 4.340 0.000 0.000 0.276 25 L C 0.984 177.844 176.870 -0.017 0.000 1.213 25 L CA 0.023 54.849 54.840 -0.024 0.000 0.843 25 L CB -0.111 41.938 42.059 -0.016 0.000 1.107 25 L HN 0.697 nan 8.230 nan 0.000 0.487 26 T N -1.548 112.999 114.554 -0.011 0.000 2.824 26 T HA 0.110 4.460 4.350 0.000 0.000 0.277 26 T C 0.940 175.634 174.700 -0.010 0.000 0.975 26 T CA -0.789 61.305 62.100 -0.011 0.000 0.966 26 T CB 1.178 70.041 68.868 -0.009 0.000 1.054 26 T HN 0.646 nan 8.240 nan 0.000 0.533 27 Q N 1.165 120.959 119.800 -0.010 0.000 2.096 27 Q HA -0.247 4.093 4.340 0.000 0.000 0.204 27 Q C 1.732 177.726 176.000 -0.011 0.000 0.982 27 Q CA 2.391 58.188 55.803 -0.010 0.000 0.850 27 Q CB -0.828 27.904 28.738 -0.011 0.000 0.901 27 Q HN 1.033 nan 8.270 nan 0.000 0.422 28 E N 0.385 120.578 120.200 -0.011 0.000 2.216 28 E HA 0.007 4.357 4.350 0.000 0.000 0.192 28 E C 2.101 178.694 176.600 -0.012 0.000 0.988 28 E CA 0.893 57.286 56.400 -0.013 0.000 0.834 28 E CB -0.538 29.153 29.700 -0.014 0.000 0.772 28 E HN 0.389 nan 8.360 nan 0.000 0.479 29 G N 1.683 110.478 108.800 -0.009 0.000 2.402 29 G HA2 -0.235 3.725 3.960 0.000 0.000 0.216 29 G HA3 -0.235 3.725 3.960 0.000 0.000 0.216 29 G C 1.527 176.424 174.900 -0.004 0.000 1.162 29 G CA 0.790 45.888 45.100 -0.004 0.000 0.777 29 G HN 0.160 nan 8.290 nan 0.000 0.539 30 K N -0.011 120.386 120.400 -0.005 0.000 2.057 30 K HA -0.071 4.249 4.320 0.000 0.000 0.206 30 K C 2.517 179.114 176.600 -0.004 0.000 1.050 30 K CA 1.203 57.488 56.287 -0.003 0.000 0.935 30 K CB -0.215 32.282 32.500 -0.005 0.000 0.715 30 K HN 0.385 nan 8.250 nan 0.000 0.439 31 Q N 1.716 121.511 119.800 -0.008 0.000 2.002 31 Q HA -0.205 4.135 4.340 0.000 0.000 0.204 31 Q C 1.954 177.948 176.000 -0.010 0.000 0.988 31 Q CA 1.681 57.477 55.803 -0.012 0.000 0.843 31 Q CB 0.076 28.804 28.738 -0.017 0.000 0.908 31 Q HN 0.166 nan 8.270 nan 0.000 0.420 32 K N -0.567 119.825 120.400 -0.012 0.000 2.044 32 K HA -0.155 4.165 4.320 0.000 0.000 0.210 32 K C 2.125 178.722 176.600 -0.004 0.000 1.049 32 K CA 1.944 58.223 56.287 -0.013 0.000 0.927 32 K CB -0.203 32.284 32.500 -0.022 0.000 0.713 32 K HN 0.325 nan 8.250 nan 0.000 0.443 33 T N 1.098 115.650 114.554 -0.003 0.000 2.788 33 T HA -0.135 4.215 4.350 0.000 0.000 0.268 33 T C 1.580 176.295 174.700 0.024 0.000 1.044 33 T CA 1.300 63.402 62.100 0.004 0.000 1.139 33 T CB -0.127 68.742 68.868 0.001 0.000 0.867 33 T HN 0.350 nan 8.240 nan 0.000 0.454 34 E N 0.739 120.954 120.200 0.024 0.000 2.051 34 E HA -0.134 4.216 4.350 0.000 0.000 0.192 34 E C 2.354 178.995 176.600 0.069 0.000 0.991 34 E CA 0.953 57.379 56.400 0.042 0.000 0.799 34 E CB -0.071 29.641 29.700 0.020 0.000 0.748 34 E HN 0.203 nan 8.360 nan 0.000 0.449 35 K N 0.458 120.882 120.400 0.041 0.000 2.032 35 K HA -0.146 4.174 4.320 0.000 0.000 0.209 35 K C 2.024 178.695 176.600 0.118 0.000 1.048 35 K CA 0.869 57.191 56.287 0.059 0.000 0.927 35 K CB -0.600 31.913 32.500 0.022 0.000 0.712 35 K HN -0.026 nan 8.250 nan 0.000 0.441 36 V N 0.693 120.653 119.914 0.076 0.000 2.295 36 V HA -0.280 3.840 4.120 0.000 0.000 0.246 36 V C 2.220 178.374 176.094 0.100 0.000 1.049 36 V CA 2.037 64.382 62.300 0.074 0.000 1.024 36 V CB -0.904 30.934 31.823 0.025 0.000 0.648 36 V HN 0.388 nan 8.190 nan 0.000 0.447 37 A N -0.668 122.211 122.820 0.099 0.000 1.865 37 A HA -0.301 4.019 4.320 0.000 0.000 0.217 37 A C 2.198 179.849 177.584 0.113 0.000 1.191 37 A CA 2.272 54.370 52.037 0.103 0.000 0.623 37 A CB -0.912 18.145 19.000 0.095 0.000 0.826 37 A HN 0.660 nan 8.150 nan 0.000 0.444 38 Y N 0.286 120.599 120.300 0.021 0.000 2.207 38 Y HA -0.230 4.320 4.550 0.000 0.000 0.287 38 Y C 2.483 178.395 175.900 0.021 0.000 1.156 38 Y CA 2.329 60.439 58.100 0.016 0.000 1.182 38 Y CB -0.235 38.233 38.460 0.013 0.000 0.979 38 Y HN 0.277 nan 8.280 nan 0.000 0.521 39 R N 0.448 121.057 120.500 0.181 0.000 2.075 39 R HA -0.105 4.235 4.340 0.000 0.000 0.232 39 R C 2.169 178.485 176.300 0.026 0.000 1.126 39 R CA 1.844 58.010 56.100 0.110 0.000 0.963 39 R CB -0.758 29.639 30.300 0.162 0.000 0.858 39 R HN 0.504 nan 8.270 nan 0.000 0.435 40 L N -0.415 120.836 121.223 0.048 0.000 2.131 40 L HA -0.161 4.179 4.340 0.000 0.000 0.210 40 L C 2.143 178.962 176.870 -0.087 0.000 1.092 40 L CA 0.834 55.694 54.840 0.032 0.000 0.759 40 L CB -0.374 41.721 42.059 0.059 0.000 0.903 40 L HN 0.067 nan 8.230 nan 0.000 0.435 41 V N -0.403 119.427 119.914 -0.140 0.000 2.270 41 V HA -0.270 3.850 4.120 0.000 0.000 0.245 41 V C 2.494 178.459 176.094 -0.216 0.000 1.043 41 V CA 1.645 63.824 62.300 -0.203 0.000 1.014 41 V CB -0.448 31.224 31.823 -0.252 0.000 0.645 41 V HN 0.291 nan 8.190 nan 0.000 0.447 42 K N 0.171 120.407 120.400 -0.273 0.000 2.160 42 K HA -0.067 4.253 4.320 0.000 0.000 0.206 42 K C 1.587 178.116 176.600 -0.119 0.000 1.047 42 K CA 1.242 57.403 56.287 -0.210 0.000 0.930 42 K CB -0.561 31.815 32.500 -0.207 0.000 0.720 42 K HN 0.403 nan 8.250 nan 0.000 0.450 43 L N -0.264 120.906 121.223 -0.088 0.000 2.660 43 L HA 0.126 4.466 4.340 0.000 0.000 0.238 43 L C 0.724 177.535 176.870 -0.098 0.000 1.161 43 L CA 0.224 55.025 54.840 -0.064 0.000 0.937 43 L CB -0.669 41.390 42.059 -0.001 0.000 1.122 43 L HN 0.368 nan 8.230 nan 0.000 0.435 44 G N 0.872 109.599 108.800 -0.122 0.000 2.305 44 G HA2 -0.276 3.685 3.960 0.000 0.000 0.287 44 G HA3 -0.276 3.685 3.960 0.000 0.000 0.287 44 G C 0.149 174.942 174.900 -0.179 0.000 1.036 44 G CA -0.025 44.993 45.100 -0.137 0.000 0.887 44 G HN 0.246 nan 8.290 nan 0.000 0.505 45 R N -0.080 120.276 120.500 -0.240 0.000 2.254 45 R HA 0.496 4.836 4.340 0.000 0.000 0.318 45 R C 0.426 176.364 176.300 -0.604 0.000 1.031 45 R CA -0.360 55.492 56.100 -0.414 0.000 0.905 45 R CB 1.412 31.454 30.300 -0.429 0.000 1.050 45 R HN 0.743 nan 8.270 nan 0.000 0.456 46 Q N 1.391 120.811 119.800 -0.634 0.000 2.375 46 Q HA 0.596 4.936 4.340 0.000 0.000 0.271 46 Q C -1.430 174.234 176.000 -0.559 0.000 1.074 46 Q CA -0.545 54.934 55.803 -0.539 0.000 0.808 46 Q CB 1.453 30.051 28.738 -0.234 0.000 1.327 46 Q HN 0.260 nan 8.270 nan 0.000 0.441 47 F N 1.553 121.472 119.950 -0.050 0.000 2.493 47 F HA 0.376 4.903 4.527 0.000 0.000 0.329 47 F C 0.477 176.277 175.800 0.000 0.000 1.126 47 F CA -1.229 56.754 58.000 -0.028 0.000 0.937 47 F CB 1.865 40.851 39.000 -0.024 0.000 1.146 47 F HN 0.664 nan 8.300 nan 0.000 0.442 48 D N 1.606 122.116 120.400 0.184 0.000 2.219 48 D HA -0.044 4.596 4.640 0.000 0.000 0.205 48 D C 0.208 176.598 176.300 0.150 0.000 0.970 48 D CA 1.492 55.563 54.000 0.119 0.000 0.851 48 D CB 0.481 41.316 40.800 0.059 0.000 0.943 48 D HN 0.286 nan 8.370 nan 0.000 0.488 49 L N -0.237 121.084 121.223 0.164 0.000 2.591 49 L HA 0.350 4.690 4.340 0.000 0.000 0.257 49 L C -1.949 175.010 176.870 0.148 0.000 0.935 49 L CA -0.500 54.454 54.840 0.189 0.000 0.873 49 L CB 2.109 44.331 42.059 0.272 0.000 1.397 49 L HN -0.249 nan 8.230 nan 0.000 0.414 50 I N 5.002 125.650 120.570 0.130 0.000 2.354 50 I HA 0.476 4.646 4.170 0.000 0.000 0.286 50 I C -0.776 175.388 176.117 0.079 0.000 1.007 50 I CA -0.930 60.391 61.300 0.034 0.000 1.167 50 I CB 1.689 39.702 38.000 0.022 0.000 1.320 50 I HN 0.284 nan 8.210 nan 0.000 0.458 51 V N 4.340 124.286 119.914 0.053 0.000 2.370 51 V HA 0.462 4.582 4.120 0.000 0.000 0.279 51 V C 0.195 176.247 176.094 -0.069 0.000 1.029 51 V CA -0.373 61.957 62.300 0.050 0.000 0.870 51 V CB 1.249 33.065 31.823 -0.012 0.000 0.984 51 V HN 0.765 nan 8.190 nan 0.000 0.451 52 T N 2.630 117.157 114.554 -0.044 0.000 2.930 52 T HA 0.509 4.859 4.350 0.000 0.000 0.290 52 T C 0.078 174.734 174.700 -0.073 0.000 1.052 52 T CA -0.233 61.814 62.100 -0.089 0.000 1.017 52 T CB 1.886 70.716 68.868 -0.064 0.000 1.137 52 T HN 0.906 nan 8.240 nan 0.000 0.511 53 S N 2.553 118.196 115.700 -0.094 0.000 2.576 53 S HA 0.309 4.779 4.470 0.000 0.000 0.276 53 S C -1.239 173.370 174.600 0.016 0.000 1.339 53 S CA -1.119 57.071 58.200 -0.017 0.000 1.039 53 S CB 0.797 64.049 63.200 0.087 0.000 0.902 53 S HN 0.644 nan 8.310 nan 0.000 0.516 54 P HA -0.010 nan 4.420 nan 0.000 0.221 54 P C 0.265 177.575 177.300 0.017 0.000 1.150 54 P CA 0.334 63.445 63.100 0.018 0.000 0.800 54 P CB -0.146 31.561 31.700 0.011 0.000 0.787 55 L N 0.446 121.694 121.223 0.042 0.000 2.514 55 L HA -0.069 4.271 4.340 0.000 0.000 0.280 55 L C 2.288 179.159 176.870 0.001 0.000 1.223 55 L CA 0.413 55.266 54.840 0.022 0.000 0.864 55 L CB -0.535 41.554 42.059 0.049 0.000 1.118 55 L HN -0.155 nan 8.230 nan 0.000 0.494 56 I N 1.590 122.143 120.570 -0.028 0.000 2.194 56 I HA -0.297 3.873 4.170 0.000 0.000 0.246 56 I C 2.368 178.444 176.117 -0.067 0.000 1.093 56 I CA 1.493 62.768 61.300 -0.041 0.000 1.355 56 I CB -1.048 36.925 38.000 -0.045 0.000 1.046 56 I HN 0.718 nan 8.210 nan 0.000 0.413 57 R N 0.856 121.286 120.500 -0.116 0.000 2.094 57 R HA -0.194 4.146 4.340 0.000 0.000 0.239 57 R C 2.395 178.604 176.300 -0.152 0.000 1.137 57 R CA 1.929 57.896 56.100 -0.221 0.000 0.943 57 R CB -0.614 29.341 30.300 -0.574 0.000 0.850 57 R HN 0.434 nan 8.270 nan 0.000 0.433 58 A N 1.153 123.893 122.820 -0.132 0.000 1.855 58 A HA -0.180 4.141 4.320 0.000 0.000 0.215 58 A C 2.206 179.746 177.584 -0.074 0.000 1.191 58 A CA 1.400 53.361 52.037 -0.128 0.000 0.613 58 A CB -0.540 18.342 19.000 -0.198 0.000 0.829 58 A HN 0.259 nan 8.150 nan 0.000 0.442 59 R N -0.351 120.121 120.500 -0.048 0.000 2.096 59 R HA -0.212 4.128 4.340 0.000 0.000 0.240 59 R C 2.382 178.669 176.300 -0.021 0.000 1.139 59 R CA 2.038 58.123 56.100 -0.026 0.000 0.952 59 R CB -0.338 29.955 30.300 -0.012 0.000 0.854 59 R HN 0.705 nan 8.270 nan 0.000 0.436 60 Q N -1.051 118.734 119.800 -0.026 0.000 2.170 60 Q HA -0.123 4.217 4.340 0.000 0.000 0.203 60 Q C 1.901 177.893 176.000 -0.013 0.000 0.976 60 Q CA 1.916 57.708 55.803 -0.018 0.000 0.858 60 Q CB 0.071 28.795 28.738 -0.024 0.000 0.907 60 Q HN 0.385 nan 8.270 nan 0.000 0.433 61 T N 0.610 115.152 114.554 -0.021 0.000 2.857 61 T HA -0.039 4.311 4.350 0.000 0.000 0.266 61 T C 1.858 176.547 174.700 -0.018 0.000 1.048 61 T CA 1.047 63.137 62.100 -0.017 0.000 1.139 61 T CB -0.096 68.761 68.868 -0.020 0.000 0.874 61 T HN 0.360 nan 8.240 nan 0.000 0.455 62 A N 1.502 124.306 122.820 -0.027 0.000 1.968 62 A HA -0.040 4.280 4.320 0.000 0.000 0.217 62 A C 2.117 179.706 177.584 0.009 0.000 1.169 62 A CA 1.151 53.176 52.037 -0.019 0.000 0.638 62 A CB -0.344 18.638 19.000 -0.029 0.000 0.812 62 A HN 0.543 nan 8.150 nan 0.000 0.446 63 E N -0.165 120.041 120.200 0.010 0.000 2.107 63 E HA -0.081 4.269 4.350 0.000 0.000 0.191 63 E C 1.739 178.355 176.600 0.027 0.000 0.982 63 E CA 0.987 57.400 56.400 0.021 0.000 0.809 63 E CB -0.241 29.468 29.700 0.015 0.000 0.756 63 E HN 0.685 nan 8.360 nan 0.000 0.459 64 I N 1.029 121.612 120.570 0.022 0.000 2.315 64 I HA -0.254 3.916 4.170 0.000 0.000 0.248 64 I C 2.246 178.390 176.117 0.045 0.000 1.117 64 I CA 0.944 62.261 61.300 0.029 0.000 1.404 64 I CB -0.146 37.867 38.000 0.022 0.000 1.071 64 I HN 0.116 nan 8.210 nan 0.000 0.419 65 L N -0.212 121.040 121.223 0.048 0.000 2.093 65 L HA -0.194 4.146 4.340 0.000 0.000 0.208 65 L C 2.522 179.446 176.870 0.091 0.000 1.085 65 L CA 0.807 55.695 54.840 0.079 0.000 0.755 65 L CB -0.417 41.691 42.059 0.081 0.000 0.904 65 L HN 0.265 nan 8.230 nan 0.000 0.435 66 L N 0.161 121.428 121.223 0.073 0.000 2.056 66 L HA -0.100 4.240 4.340 0.000 0.000 0.207 66 L C 2.625 179.531 176.870 0.059 0.000 1.078 66 L CA 1.939 56.824 54.840 0.074 0.000 0.749 66 L CB -0.634 41.463 42.059 0.062 0.000 0.901 66 L HN 0.129 nan 8.230 nan 0.000 0.433 67 A N -0.853 121.997 122.820 0.050 0.000 1.933 67 A HA -0.207 4.114 4.320 0.000 0.000 0.218 67 A C 2.413 180.025 177.584 0.047 0.000 1.175 67 A CA 1.778 53.841 52.037 0.043 0.000 0.628 67 A CB -1.163 17.859 19.000 0.038 0.000 0.814 67 A HN 0.654 nan 8.150 nan 0.000 0.444 68 S N -1.408 114.325 115.700 0.055 0.000 2.500 68 S HA 0.233 4.703 4.470 0.000 0.000 0.239 68 S C 1.519 176.141 174.600 0.036 0.000 0.989 68 S CA 1.365 59.601 58.200 0.060 0.000 0.951 68 S CB -0.704 62.539 63.200 0.071 0.000 0.759 68 S HN 2.035 nan 8.310 nan 0.000 0.523 69 G N 0.129 108.949 108.800 0.033 0.000 2.157 69 G HA2 -0.220 3.740 3.960 0.000 0.000 0.248 69 G HA3 -0.220 3.740 3.960 0.000 0.000 0.248 69 G C 0.413 175.311 174.900 -0.003 0.000 0.979 69 G CA 0.253 45.362 45.100 0.015 0.000 0.650 69 G HN 0.481 nan 8.290 nan 0.000 0.529 70 L N 0.584 121.816 121.223 0.016 0.000 2.191 70 L HA 0.412 4.752 4.340 0.000 0.000 0.212 70 L C 1.492 178.378 176.870 0.027 0.000 1.103 70 L CA 2.400 57.230 54.840 -0.016 0.000 0.769 70 L CB -0.149 41.972 42.059 0.103 0.000 0.908 70 L HN 0.606 nan 8.230 nan 0.000 0.438 71 S N -4.181 111.574 115.700 0.093 0.000 2.643 71 S HA 0.290 4.760 4.470 0.000 0.000 0.270 71 S C 0.207 174.858 174.600 0.085 0.000 1.166 71 S CA -0.331 57.938 58.200 0.115 0.000 0.815 71 S CB 0.837 64.165 63.200 0.212 0.000 1.139 71 S HN 0.024 nan 8.310 nan 0.000 0.472 72 C N 1.281 120.631 119.300 0.085 0.000 3.188 72 C HA 0.468 4.928 4.460 0.000 0.000 0.315 72 C C -0.073 174.966 174.990 0.081 0.000 1.285 72 C CA -0.301 58.760 59.018 0.070 0.000 1.729 72 C CB -0.221 27.554 27.740 0.058 0.000 2.257 72 C HN 0.634 nan 8.230 nan 0.000 0.645 73 Q N 0.882 120.744 119.800 0.103 0.000 2.312 73 Q HA 0.661 5.001 4.340 0.000 0.000 0.263 73 Q C -1.231 174.843 176.000 0.123 0.000 0.995 73 Q CA -0.202 55.669 55.803 0.113 0.000 0.853 73 Q CB 2.464 31.282 28.738 0.134 0.000 1.300 73 Q HN 0.245 nan 8.270 nan 0.000 0.448 74 L N 1.632 122.923 121.223 0.114 0.000 2.457 74 L HA 0.427 4.767 4.340 0.000 0.000 0.266 74 L C -0.791 176.154 176.870 0.125 0.000 0.979 74 L CA -0.010 54.895 54.840 0.109 0.000 0.857 74 L CB 1.536 43.641 42.059 0.077 0.000 1.213 74 L HN 0.670 nan 8.230 nan 0.000 0.418 75 E N 3.504 123.805 120.200 0.169 0.000 2.263 75 E HA 0.626 4.976 4.350 0.000 0.000 0.264 75 E C -1.423 175.284 176.600 0.179 0.000 0.923 75 E CA -0.598 55.925 56.400 0.206 0.000 0.802 75 E CB 1.714 31.610 29.700 0.327 0.000 1.228 75 E HN 0.709 nan 8.360 nan 0.000 0.417 76 E N 0.832 121.133 120.200 0.169 0.000 2.314 76 E HA 0.507 4.857 4.350 0.000 0.000 0.272 76 E C -1.501 175.178 176.600 0.131 0.000 0.884 76 E CA -1.013 55.452 56.400 0.109 0.000 0.753 76 E CB 1.813 31.551 29.700 0.063 0.000 1.213 76 E HN 0.371 nan 8.360 nan 0.000 0.432 77 S N 1.403 117.146 115.700 0.071 0.000 2.536 77 S HA 0.300 4.770 4.470 0.000 0.000 0.287 77 S C -0.084 174.519 174.600 0.004 0.000 1.101 77 S CA -0.890 57.349 58.200 0.065 0.000 0.950 77 S CB 1.272 64.525 63.200 0.088 0.000 1.056 77 S HN 0.670 nan 8.310 nan 0.000 0.481 78 N N 0.657 119.326 118.700 -0.052 0.000 2.453 78 N HA -0.083 4.657 4.740 0.000 0.000 0.183 78 N C 1.068 176.600 175.510 0.037 0.000 1.041 78 N CA 0.835 53.865 53.050 -0.034 0.000 0.900 78 N CB -0.310 38.145 38.487 -0.054 0.000 0.961 78 N HN 0.727 nan 8.380 nan 0.000 0.443 79 H N -0.298 118.879 119.070 0.178 0.000 2.456 79 H HA -0.046 4.510 4.556 0.000 0.000 0.296 79 H C 1.104 176.505 175.328 0.122 0.000 1.079 79 H CA 0.497 56.698 56.048 0.256 0.000 1.322 79 H CB 0.268 30.311 29.762 0.469 0.000 1.388 79 H HN 0.107 nan 8.280 nan 0.000 0.538 80 L N 0.341 121.595 121.223 0.051 0.000 2.591 80 L HA 0.175 4.515 4.340 0.000 0.000 0.228 80 L C 1.232 178.047 176.870 -0.092 0.000 1.133 80 L CA 0.134 54.855 54.840 -0.199 0.000 0.880 80 L CB -0.524 41.389 42.059 -0.243 0.000 1.033 80 L HN 0.161 nan 8.230 nan 0.000 0.450 81 A N -0.087 122.728 122.820 -0.009 0.000 2.406 81 A HA 0.325 4.645 4.320 0.000 0.000 0.243 81 A C -1.176 176.361 177.584 -0.078 0.000 1.082 81 A CA -0.740 51.284 52.037 -0.022 0.000 0.786 81 A CB -0.318 18.673 19.000 -0.015 0.000 1.029 81 A HN 0.108 nan 8.150 nan 0.000 0.495 82 P HA -0.157 nan 4.420 nan 0.000 0.220 82 P C 0.464 177.718 177.300 -0.077 0.000 1.144 82 P CA 1.832 64.820 63.100 -0.187 0.000 0.800 82 P CB -0.121 31.417 31.700 -0.269 0.000 0.772 83 N N -2.089 116.595 118.700 -0.028 0.000 2.275 83 N HA 0.167 4.907 4.740 0.000 0.000 0.236 83 N C 0.702 176.278 175.510 0.109 0.000 1.154 83 N CA -0.387 52.684 53.050 0.034 0.000 0.866 83 N CB 0.433 38.935 38.487 0.025 0.000 1.093 83 N HN -0.047 nan 8.380 nan 0.000 0.515 84 G N 1.270 110.158 108.800 0.147 0.000 2.522 84 G HA2 0.231 4.191 3.960 0.000 0.000 0.304 84 G HA3 0.231 4.191 3.960 0.000 0.000 0.304 84 G C -0.560 174.566 174.900 0.377 0.000 1.210 84 G CA -0.646 44.628 45.100 0.290 0.000 0.960 84 G HN 0.416 nan 8.290 nan 0.000 0.497 85 N N -0.068 118.863 118.700 0.386 0.000 2.258 85 N HA 0.128 4.868 4.740 0.000 0.000 0.299 85 N C 0.935 176.412 175.510 -0.056 0.000 1.047 85 N CA -0.830 52.379 53.050 0.264 0.000 0.814 85 N CB 2.473 41.077 38.487 0.195 0.000 1.413 85 N HN 0.423 nan 8.380 nan 0.000 0.478 86 I N 0.998 121.139 120.570 -0.714 0.000 2.194 86 I HA -0.292 3.878 4.170 0.000 0.000 0.246 86 I C 1.060 176.699 176.117 -0.797 0.000 1.093 86 I CA 1.594 61.920 61.300 -1.624 0.000 1.355 86 I CB -0.046 36.717 38.000 -2.062 0.000 1.046 86 I HN 0.408 nan 8.210 nan 0.000 0.413 87 F N 1.148 120.892 119.950 -0.343 0.000 2.171 87 F HA -0.203 4.324 4.527 0.000 0.000 0.300 87 F C 2.340 177.948 175.800 -0.319 0.000 1.090 87 F CA 1.318 59.162 58.000 -0.261 0.000 1.293 87 F CB -1.071 37.821 39.000 -0.180 0.000 1.013 87 F HN 0.179 nan 8.300 nan 0.000 0.486 88 N N -1.187 117.437 118.700 -0.126 0.000 2.270 88 N HA -0.175 4.565 4.740 0.000 0.000 0.181 88 N C 1.653 176.849 175.510 -0.524 0.000 1.016 88 N CA 0.862 53.722 53.050 -0.317 0.000 0.870 88 N CB -0.769 37.728 38.487 0.018 0.000 0.979 88 N HN 0.435 nan 8.380 nan 0.000 0.431 89 W N 1.847 122.752 121.300 -0.658 0.000 2.381 89 W HA 0.027 4.687 4.660 0.000 0.000 0.301 89 W C 1.703 178.127 176.519 -0.158 0.000 1.205 89 W CA 0.887 57.947 57.345 -0.475 0.000 1.285 89 W CB -0.405 28.895 29.460 -0.266 0.000 1.133 89 W HN -0.049 nan 8.180 nan 0.000 0.521 90 L N 0.287 121.340 121.223 -0.283 0.000 2.093 90 L HA -0.188 4.152 4.340 0.000 0.000 0.208 90 L C 2.042 178.717 176.870 -0.325 0.000 1.085 90 L CA 1.539 56.162 54.840 -0.362 0.000 0.755 90 L CB -0.682 41.266 42.059 -0.185 0.000 0.904 90 L HN -0.077 nan 8.230 nan 0.000 0.435 91 D N -1.209 118.959 120.400 -0.387 0.000 2.216 91 D HA -0.078 4.562 4.640 0.000 0.000 0.208 91 D C 1.587 177.723 176.300 -0.274 0.000 0.960 91 D CA 1.195 54.944 54.000 -0.418 0.000 0.861 91 D CB 0.137 40.537 40.800 -0.667 0.000 0.985 91 D HN 0.413 nan 8.370 nan 0.000 0.493 92 Y N -2.212 118.069 120.300 -0.031 0.000 2.485 92 Y HA 0.170 4.720 4.550 0.000 0.000 0.260 92 Y C 1.510 177.491 175.900 0.134 0.000 1.173 92 Y CA -0.800 57.339 58.100 0.065 0.000 1.252 92 Y CB 0.505 39.074 38.460 0.181 0.000 1.123 92 Y HN -0.015 nan 8.280 nan 0.000 0.524 93 W N -1.406 119.833 121.300 -0.101 0.000 5.029 93 W HA 0.090 4.750 4.660 0.000 0.000 0.184 93 W C 1.393 177.709 176.519 -0.338 0.000 1.092 93 W CA -0.076 57.172 57.345 -0.161 0.000 2.098 93 W CB -0.485 28.877 29.460 -0.163 0.000 0.777 93 W HN -0.142 nan 8.180 nan 0.000 1.010 94 L N 2.448 123.569 121.223 -0.171 0.000 1.976 94 L HA -0.072 4.268 4.340 0.000 0.000 0.209 94 L C 2.503 179.213 176.870 -0.267 0.000 1.071 94 L CA 2.736 57.448 54.840 -0.212 0.000 0.746 94 L CB -1.157 40.613 42.059 -0.482 0.000 0.890 94 L HN 0.070 nan 8.230 nan 0.000 0.432 95 K N -0.666 119.595 120.400 -0.232 0.000 2.044 95 K HA -0.187 4.133 4.320 0.000 0.000 0.210 95 K C -0.320 176.149 176.600 -0.219 0.000 1.049 95 K CA 2.021 58.200 56.287 -0.180 0.000 0.927 95 K CB -1.217 31.201 32.500 -0.136 0.000 0.713 95 K HN 0.280 nan 8.250 nan 0.000 0.443 96 P HA -0.188 nan 4.420 nan 0.000 0.215 96 P C 0.795 177.858 177.300 -0.395 0.000 1.157 96 P CA 1.325 64.269 63.100 -0.260 0.000 0.874 96 P CB 0.005 31.566 31.700 -0.232 0.000 0.790 97 K N -1.174 118.846 120.400 -0.633 0.000 2.127 97 K HA -0.192 4.128 4.320 0.000 0.000 0.208 97 K C 0.717 176.858 176.600 -0.765 0.000 1.047 97 K CA 1.132 56.854 56.287 -0.941 0.000 0.927 97 K CB -1.429 30.065 32.500 -1.677 0.000 0.716 97 K HN 0.115 nan 8.250 nan 0.000 0.450 98 N N -0.102 118.293 118.700 -0.508 0.000 2.714 98 N HA -0.194 4.546 4.740 0.000 0.000 0.253 98 N C -1.015 174.373 175.510 -0.203 0.000 1.024 98 N CA 0.179 53.068 53.050 -0.269 0.000 0.726 98 N CB -1.467 36.903 38.487 -0.195 0.000 0.908 98 N HN -0.028 nan 8.380 nan 0.000 0.542 99 F N 0.555 120.477 119.950 -0.047 0.000 2.496 99 F HA 0.283 4.810 4.527 0.000 0.000 0.344 99 F C -0.785 175.023 175.800 0.013 0.000 1.155 99 F CA -1.309 56.689 58.000 -0.003 0.000 1.302 99 F CB -0.196 38.828 39.000 0.039 0.000 1.159 99 F HN 0.148 nan 8.300 nan 0.000 0.595 100 P HA 0.072 nan 4.420 nan 0.000 0.274 100 P C -0.095 177.283 177.300 0.130 0.000 1.231 100 P CA -0.316 62.868 63.100 0.140 0.000 0.790 100 P CB 0.798 32.568 31.700 0.116 0.000 0.951 101 E N 1.417 121.671 120.200 0.089 0.000 2.463 101 E HA -0.225 4.126 4.350 0.000 0.000 0.201 101 E C 0.641 177.283 176.600 0.070 0.000 1.045 101 E CA 1.409 57.855 56.400 0.077 0.000 0.872 101 E CB -1.085 28.647 29.700 0.053 0.000 0.797 101 E HN 0.549 nan 8.360 nan 0.000 0.538 102 N N -0.074 118.670 118.700 0.072 0.000 2.204 102 N HA 0.221 4.961 4.740 0.000 0.000 0.219 102 N C -0.050 175.505 175.510 0.075 0.000 1.151 102 N CA 0.076 53.163 53.050 0.061 0.000 0.867 102 N CB 0.677 39.192 38.487 0.046 0.000 1.043 102 N HN 0.253 nan 8.380 nan 0.000 0.516 103 A N 0.487 123.360 122.820 0.088 0.000 2.386 103 A HA 0.387 4.707 4.320 0.000 0.000 0.248 103 A C -0.261 177.370 177.584 0.078 0.000 1.082 103 A CA -0.144 51.927 52.037 0.056 0.000 0.789 103 A CB 0.331 19.341 19.000 0.016 0.000 1.025 103 A HN 0.437 nan 8.150 nan 0.000 0.490 104 Q N 1.026 120.879 119.800 0.088 0.000 2.414 104 Q HA 0.400 4.740 4.340 0.000 0.000 0.256 104 Q C -1.322 174.829 176.000 0.251 0.000 0.974 104 Q CA -0.337 55.629 55.803 0.271 0.000 0.723 104 Q CB 1.652 30.595 28.738 0.342 0.000 1.281 104 Q HN 0.608 nan 8.270 nan 0.000 0.470 105 I N 1.457 122.130 120.570 0.173 0.000 2.412 105 I HA 0.672 4.842 4.170 0.000 0.000 0.296 105 I C 0.088 176.229 176.117 0.040 0.000 0.987 105 I CA -0.828 60.506 61.300 0.058 0.000 1.180 105 I CB 1.413 39.388 38.000 -0.042 0.000 1.340 105 I HN 0.519 nan 8.210 nan 0.000 0.455 106 A N 6.874 129.551 122.820 -0.238 0.000 2.317 106 A HA 0.834 5.154 4.320 0.000 0.000 0.327 106 A C -0.665 176.767 177.584 -0.254 0.000 1.178 106 A CA -0.377 51.355 52.037 -0.508 0.000 0.817 106 A CB 0.670 18.867 19.000 -1.338 0.000 1.189 106 A HN 0.512 nan 8.150 nan 0.000 0.489 107 I N 2.061 122.493 120.570 -0.230 0.000 2.436 107 I HA 0.366 4.536 4.170 0.000 0.000 0.289 107 I C -0.481 175.474 176.117 -0.270 0.000 1.010 107 I CA -0.364 60.793 61.300 -0.237 0.000 1.098 107 I CB 2.098 39.926 38.000 -0.286 0.000 1.266 107 I HN 0.271 nan 8.210 nan 0.000 0.434 108 V N 6.008 125.770 119.914 -0.254 0.000 2.311 108 V HA 0.841 4.961 4.120 0.000 0.000 0.275 108 V C 0.503 176.402 176.094 -0.324 0.000 1.022 108 V CA -0.098 62.048 62.300 -0.255 0.000 0.830 108 V CB 0.525 32.238 31.823 -0.184 0.000 1.012 108 V HN 0.955 nan 8.190 nan 0.000 0.452 109 G N 3.745 112.303 108.800 -0.404 0.000 3.195 109 G HA2 0.605 4.565 3.960 0.000 0.000 0.217 109 G HA3 0.605 4.565 3.960 0.000 0.000 0.217 109 G C -0.952 173.556 174.900 -0.653 0.000 1.166 109 G CA -0.456 44.329 45.100 -0.526 0.000 0.812 109 G HN 0.571 nan 8.290 nan 0.000 0.617 110 H N -0.385 118.541 119.070 -0.239 0.000 2.855 110 H HA 0.525 5.081 4.556 0.000 0.000 0.363 110 H C -0.838 174.332 175.328 -0.263 0.000 1.185 110 H CA -0.591 55.352 56.048 -0.175 0.000 1.174 110 H CB 2.284 31.996 29.762 -0.084 0.000 1.857 110 H HN 0.273 nan 8.280 nan 0.000 0.565 111 E N 1.839 121.992 120.200 -0.078 0.000 2.222 111 E HA 0.185 4.535 4.350 0.000 0.000 0.272 111 E C -1.596 174.954 176.600 -0.083 0.000 0.982 111 E CA -1.770 54.554 56.400 -0.126 0.000 0.842 111 E CB 1.586 31.208 29.700 -0.129 0.000 1.144 111 E HN 0.487 nan 8.360 nan 0.000 0.397 112 P HA 0.107 nan 4.420 nan 0.000 0.257 112 P C 0.775 177.976 177.300 -0.165 0.000 1.281 112 P CA 0.064 63.100 63.100 -0.106 0.000 0.826 112 P CB 0.080 31.747 31.700 -0.056 0.000 1.237 113 C N 0.441 119.589 119.300 -0.253 0.000 2.367 113 C HA -0.180 4.280 4.460 0.000 0.000 0.276 113 C C 2.818 177.420 174.990 -0.645 0.000 1.195 113 C CA 0.716 59.426 59.018 -0.514 0.000 1.756 113 C CB -1.646 25.681 27.740 -0.689 0.000 2.046 113 C HN 0.224 nan 8.230 nan 0.000 0.453 114 L N 0.787 121.690 121.223 -0.534 0.000 2.012 114 L HA -0.177 4.163 4.340 0.000 0.000 0.210 114 L C 2.700 179.426 176.870 -0.241 0.000 1.073 114 L CA 1.804 56.388 54.840 -0.426 0.000 0.748 114 L CB -0.882 40.954 42.059 -0.372 0.000 0.891 114 L HN 0.342 nan 8.230 nan 0.000 0.431 115 S N -0.134 115.448 115.700 -0.197 0.000 2.355 115 S HA -0.123 4.347 4.470 0.000 0.000 0.222 115 S C 1.769 176.318 174.600 -0.086 0.000 1.031 115 S CA 1.245 59.364 58.200 -0.136 0.000 0.993 115 S CB -0.304 62.831 63.200 -0.108 0.000 0.859 115 S HN 0.436 nan 8.310 nan 0.000 0.453 116 N N 0.222 118.896 118.700 -0.044 0.000 2.142 116 N HA -0.059 4.681 4.740 0.000 0.000 0.186 116 N C 1.270 176.844 175.510 0.107 0.000 1.023 116 N CA 0.869 53.941 53.050 0.037 0.000 0.852 116 N CB -0.372 38.159 38.487 0.074 0.000 0.998 116 N HN 0.437 nan 8.380 nan 0.000 0.424 117 W N 1.933 123.119 121.300 -0.190 0.000 2.338 117 W HA -0.041 4.619 4.660 0.000 0.000 0.304 117 W C 2.437 178.817 176.519 -0.232 0.000 1.212 117 W CA 0.901 58.108 57.345 -0.230 0.000 1.264 117 W CB -1.290 27.999 29.460 -0.285 0.000 1.142 117 W HN 0.032 nan 8.180 nan 0.000 0.512 118 T N 0.105 114.651 114.554 -0.015 0.000 2.684 118 T HA -0.212 4.138 4.350 0.000 0.000 0.267 118 T C 1.493 176.023 174.700 -0.283 0.000 1.036 118 T CA 1.922 63.927 62.100 -0.158 0.000 1.148 118 T CB -0.282 68.462 68.868 -0.207 0.000 0.863 118 T HN 0.248 nan 8.240 nan 0.000 0.436 119 E N 0.443 120.475 120.200 -0.281 0.000 2.110 119 E HA -0.059 4.291 4.350 0.000 0.000 0.193 119 E C 2.173 178.649 176.600 -0.208 0.000 0.988 119 E CA 0.843 57.001 56.400 -0.403 0.000 0.804 119 E CB -0.268 29.358 29.700 -0.124 0.000 0.745 119 E HN 0.486 nan 8.360 nan 0.000 0.458 120 I N 0.940 121.449 120.570 -0.102 0.000 2.202 120 I HA -0.274 3.896 4.170 0.000 0.000 0.242 120 I C 2.287 178.348 176.117 -0.093 0.000 1.091 120 I CA 1.014 62.274 61.300 -0.067 0.000 1.368 120 I CB -0.150 37.760 38.000 -0.150 0.000 1.058 120 I HN 0.112 nan 8.210 nan 0.000 0.410 121 L N -0.002 121.137 121.223 -0.141 0.000 2.141 121 L HA -0.189 4.151 4.340 0.000 0.000 0.209 121 L C 2.352 179.148 176.870 -0.123 0.000 1.094 121 L CA 1.136 55.910 54.840 -0.111 0.000 0.763 121 L CB -0.340 41.663 42.059 -0.094 0.000 0.908 121 L HN 0.290 nan 8.230 nan 0.000 0.437 122 L N -2.114 118.949 121.223 -0.266 0.000 2.145 122 L HA -0.065 4.275 4.340 0.000 0.000 0.201 122 L C 1.905 178.686 176.870 -0.149 0.000 1.075 122 L CA 0.765 55.389 54.840 -0.360 0.000 0.773 122 L CB -0.317 41.227 42.059 -0.858 0.000 0.936 122 L HN 0.381 nan 8.230 nan 0.000 0.451 123 W N -0.819 120.492 121.300 0.018 0.000 2.998 123 W HA 0.425 5.085 4.660 0.000 0.000 0.336 123 W C 1.388 177.923 176.519 0.027 0.000 1.112 123 W CA 0.505 57.863 57.345 0.021 0.000 1.682 123 W CB -0.461 29.011 29.460 0.019 0.000 1.065 123 W HN 0.326 nan 8.180 nan 0.000 0.570 124 G N 0.852 109.764 108.800 0.186 0.000 2.194 124 G HA2 -0.255 3.705 3.960 0.000 0.000 0.236 124 G HA3 -0.255 3.705 3.960 0.000 0.000 0.236 124 G C -0.164 174.827 174.900 0.150 0.000 0.987 124 G CA 0.525 45.712 45.100 0.146 0.000 0.635 124 G HN 0.227 nan 8.290 nan 0.000 0.520 125 E N -0.480 119.826 120.200 0.176 0.000 2.390 125 E HA 0.718 5.068 4.350 0.000 0.000 0.280 125 E C 0.031 176.737 176.600 0.176 0.000 0.992 125 E CA 0.277 56.771 56.400 0.157 0.000 0.790 125 E CB 0.878 30.666 29.700 0.147 0.000 1.248 125 E HN 1.224 nan 8.360 nan 0.000 0.447 126 A N 2.872 125.773 122.820 0.135 0.000 2.386 126 A HA 0.455 4.775 4.320 0.000 0.000 0.248 126 A C 0.509 178.191 177.584 0.163 0.000 1.082 126 A CA -0.011 52.105 52.037 0.132 0.000 0.789 126 A CB 0.509 19.569 19.000 0.101 0.000 1.025 126 A HN 0.494 nan 8.150 nan 0.000 0.490 127 K N -0.356 120.156 120.400 0.187 0.000 2.567 127 K HA 0.063 4.383 4.320 0.000 0.000 0.218 127 K C -0.703 175.975 176.600 0.130 0.000 1.440 127 K CA 0.639 57.033 56.287 0.179 0.000 0.995 127 K CB 0.516 33.185 32.500 0.281 0.000 1.186 127 K HN 0.839 nan 8.250 nan 0.000 0.593 128 D N 1.081 121.551 120.400 0.117 0.000 2.775 128 D HA -0.114 4.526 4.640 0.000 0.000 0.235 128 D C 0.274 176.624 176.300 0.082 0.000 1.120 128 D CA 1.128 55.171 54.000 0.072 0.000 0.708 128 D CB -1.610 39.219 40.800 0.048 0.000 1.084 128 D HN 0.366 nan 8.370 nan 0.000 0.434 129 S N -1.517 114.263 115.700 0.134 0.000 2.539 129 S HA 0.299 4.769 4.470 0.000 0.000 0.221 129 S C 0.731 175.395 174.600 0.107 0.000 0.987 129 S CA -0.427 57.855 58.200 0.138 0.000 0.929 129 S CB 0.684 64.023 63.200 0.232 0.000 0.832 129 S HN 0.323 nan 8.310 nan 0.000 0.492 130 L N 1.855 123.115 121.223 0.062 0.000 2.334 130 L HA 0.658 4.998 4.340 0.000 0.000 0.276 130 L C -0.909 175.950 176.870 -0.018 0.000 1.014 130 L CA -1.147 53.702 54.840 0.015 0.000 0.815 130 L CB 1.994 44.033 42.059 -0.034 0.000 1.268 130 L HN -0.089 nan 8.230 nan 0.000 0.428 131 V N 4.086 123.986 119.914 -0.024 0.000 2.333 131 V HA 0.298 4.418 4.120 0.000 0.000 0.274 131 V C -0.353 175.695 176.094 -0.076 0.000 1.028 131 V CA -0.358 61.917 62.300 -0.042 0.000 0.851 131 V CB 1.525 33.335 31.823 -0.023 0.000 1.000 131 V HN 0.405 nan 8.190 nan 0.000 0.456 132 L N 7.090 128.249 121.223 -0.105 0.000 2.318 132 L HA 0.589 4.929 4.340 0.000 0.000 0.277 132 L C 0.090 176.865 176.870 -0.158 0.000 1.008 132 L CA -0.162 54.590 54.840 -0.146 0.000 0.846 132 L CB 0.926 42.880 42.059 -0.175 0.000 1.220 132 L HN 0.392 nan 8.230 nan 0.000 0.423 133 K N 3.405 123.711 120.400 -0.157 0.000 2.120 133 K HA 0.276 4.596 4.320 0.000 0.000 0.245 133 K C -0.244 176.237 176.600 -0.198 0.000 1.024 133 K CA -0.543 55.649 56.287 -0.159 0.000 0.906 133 K CB 0.611 33.024 32.500 -0.146 0.000 1.051 133 K HN 0.499 nan 8.250 nan 0.000 0.491 134 K N 0.564 120.848 120.400 -0.193 0.000 2.412 134 K HA 0.130 4.450 4.320 0.000 0.000 0.281 134 K C 0.438 176.934 176.600 -0.173 0.000 1.027 134 K CA 0.742 56.892 56.287 -0.229 0.000 0.989 134 K CB 0.331 32.729 32.500 -0.170 0.000 0.935 134 K HN 0.711 nan 8.250 nan 0.000 0.475 135 A N 1.457 124.168 122.820 -0.181 0.000 3.172 135 A HA -0.164 4.156 4.320 0.000 0.000 0.263 135 A C 0.771 178.264 177.584 -0.152 0.000 1.215 135 A CA 1.030 52.987 52.037 -0.133 0.000 1.065 135 A CB -2.280 16.669 19.000 -0.086 0.000 1.148 135 A HN 0.902 nan 8.150 nan 0.000 0.904 139 G N 6.695 115.211 108.800 -0.474 0.000 2.422 139 G HA2 0.770 4.730 3.960 0.000 0.000 0.317 139 G HA3 0.770 4.730 3.960 0.000 0.000 0.317 139 G C -1.056 173.159 174.900 -1.143 0.000 1.210 139 G CA -0.327 44.226 45.100 -0.911 0.000 0.930 139 G HN 0.369 nan 8.290 nan 0.000 0.468 140 L N 1.222 122.068 121.223 -0.629 0.000 2.333 140 L HA 0.637 4.977 4.340 0.000 0.000 0.269 140 L C -0.020 176.939 176.870 0.149 0.000 1.010 140 L CA -1.107 53.600 54.840 -0.222 0.000 0.818 140 L CB 2.765 44.737 42.059 -0.144 0.000 1.306 140 L HN 0.391 nan 8.230 nan 0.000 0.430 141 K N 2.165 122.701 120.400 0.227 0.000 2.394 141 K HA 0.586 4.906 4.320 0.000 0.000 0.260 141 K C -1.660 175.006 176.600 0.110 0.000 0.967 141 K CA -0.648 55.763 56.287 0.206 0.000 0.855 141 K CB 1.263 33.885 32.500 0.203 0.000 1.101 141 K HN 0.324 nan 8.250 nan 0.000 0.433 142 L N 5.566 126.847 121.223 0.097 0.000 2.309 142 L HA 0.478 4.818 4.340 0.000 0.000 0.282 142 L C -2.157 174.755 176.870 0.069 0.000 1.036 142 L CA -1.959 52.928 54.840 0.079 0.000 0.806 142 L CB 0.950 43.066 42.059 0.095 0.000 1.220 142 L HN 0.599 nan 8.230 nan 0.000 0.429 143 P HA 0.101 nan 4.420 nan 0.000 0.271 143 P C 0.145 177.473 177.300 0.046 0.000 1.216 143 P CA -0.394 62.733 63.100 0.046 0.000 0.776 143 P CB 0.483 32.207 31.700 0.039 0.000 0.881 144 E N 2.674 122.899 120.200 0.042 0.000 2.511 144 E HA -0.001 4.349 4.350 0.000 0.000 0.196 144 E C 0.312 176.930 176.600 0.030 0.000 1.066 144 E CA 0.266 56.691 56.400 0.041 0.000 0.871 144 E CB -0.014 29.710 29.700 0.039 0.000 0.863 144 E HN 0.371 nan 8.360 nan 0.000 0.520 145 I N 0.260 120.846 120.570 0.026 0.000 2.498 145 I HA 0.502 4.672 4.170 0.000 0.000 0.290 145 I C 0.083 176.211 176.117 0.019 0.000 1.032 145 I CA 0.146 61.457 61.300 0.019 0.000 1.073 145 I CB 1.319 39.330 38.000 0.017 0.000 1.251 145 I HN 0.304 nan 8.210 nan 0.000 0.426 146 G N 4.350 113.158 108.800 0.013 0.000 2.760 146 G HA2 -0.208 3.752 3.960 0.000 0.000 0.246 146 G HA3 -0.208 3.752 3.960 0.000 0.000 0.246 146 G C -0.569 174.339 174.900 0.015 0.000 1.359 146 G CA -0.108 44.999 45.100 0.013 0.000 0.861 146 G HN 0.924 nan 8.290 nan 0.000 0.541 147 S N 0.878 116.588 115.700 0.017 0.000 2.548 147 S HA 0.602 5.072 4.470 0.000 0.000 0.277 147 S C -0.212 174.405 174.600 0.027 0.000 1.315 147 S CA -0.377 57.835 58.200 0.020 0.000 1.050 147 S CB 1.318 64.534 63.200 0.028 0.000 0.918 147 S HN 0.618 nan 8.310 nan 0.000 0.497 148 P HA 0.056 nan 4.420 nan 0.000 0.241 148 P C 0.015 177.326 177.300 0.018 0.000 1.191 148 P CA 0.124 63.241 63.100 0.028 0.000 0.771 148 P CB -0.093 31.631 31.700 0.039 0.000 0.929 149 V N 1.454 121.383 119.914 0.024 0.000 2.493 149 V HA 0.230 4.351 4.120 0.000 0.000 0.292 149 V C 1.804 177.926 176.094 0.046 0.000 1.016 149 V CA 1.266 63.584 62.300 0.030 0.000 1.097 149 V CB -0.657 31.226 31.823 0.100 0.000 0.947 149 V HN 0.461 nan 8.190 nan 0.000 0.479 150 G N 5.056 113.879 108.800 0.038 0.000 2.212 150 G HA2 -0.329 3.631 3.960 0.000 0.000 0.267 150 G HA3 -0.329 3.631 3.960 0.000 0.000 0.267 150 G C 0.730 175.670 174.900 0.067 0.000 1.002 150 G CA 0.887 46.029 45.100 0.070 0.000 0.729 150 G HN 0.758 nan 8.290 nan 0.000 0.517 151 R N -0.762 119.764 120.500 0.042 0.000 2.538 151 R HA 0.276 4.616 4.340 0.000 0.000 0.372 151 R C 0.687 177.009 176.300 0.037 0.000 0.950 151 R CA 0.303 56.430 56.100 0.045 0.000 1.168 151 R CB 0.709 31.034 30.300 0.042 0.000 1.542 151 R HN 0.284 nan 8.270 nan 0.000 0.536 152 S N 0.364 116.074 115.700 0.017 0.000 2.713 152 S HA 0.400 4.870 4.470 0.000 0.000 0.277 152 S C -0.068 174.540 174.600 0.015 0.000 1.168 152 S CA -0.521 57.688 58.200 0.015 0.000 0.994 152 S CB 1.567 64.763 63.200 -0.007 0.000 1.054 152 S HN 0.069 nan 8.310 nan 0.000 0.555 156 W N 2.678 123.732 121.300 -0.410 0.000 3.707 156 W HA 0.723 5.383 4.660 0.000 0.000 0.294 156 W C -2.518 173.877 176.519 -0.206 0.000 1.248 156 W CA -1.973 55.243 57.345 -0.214 0.000 1.217 156 W CB 1.718 31.079 29.460 -0.165 0.000 1.306 156 W HN 0.194 nan 8.180 nan 0.000 0.532 157 L N 5.792 126.994 121.223 -0.036 0.000 2.661 157 L HA 0.602 4.942 4.340 0.000 0.000 0.263 157 L C -1.233 175.524 176.870 -0.187 0.000 0.956 157 L CA 0.096 54.810 54.840 -0.209 0.000 0.918 157 L CB 1.913 43.917 42.059 -0.091 0.000 1.280 157 L HN 0.430 nan 8.230 nan 0.000 0.416 158 T N 4.956 119.301 114.554 -0.348 0.000 2.932 158 T HA 0.699 5.049 4.350 0.000 0.000 0.318 158 T C -2.978 171.622 174.700 -0.167 0.000 1.265 158 T CA -0.976 61.032 62.100 -0.154 0.000 1.036 158 T CB 2.182 70.985 68.868 -0.108 0.000 1.209 158 T HN 0.464 nan 8.240 nan 0.000 0.484 159 P HA 0.472 nan 4.420 nan 0.000 0.283 159 P C -2.400 174.813 177.300 -0.144 0.000 1.278 159 P CA -1.644 61.362 63.100 -0.158 0.000 0.834 159 P CB 1.004 32.575 31.700 -0.215 0.000 1.150 160 P HA -0.166 nan 4.420 nan 0.000 0.215 160 P C 1.650 178.900 177.300 -0.083 0.000 1.153 160 P CA 1.802 64.846 63.100 -0.093 0.000 0.853 160 P CB -0.225 31.422 31.700 -0.089 0.000 0.788 161 R N -1.362 119.031 120.500 -0.178 0.000 2.139 161 R HA -0.184 4.156 4.340 0.000 0.000 0.243 161 R C 1.294 177.548 176.300 -0.076 0.000 1.145 161 R CA 1.691 57.677 56.100 -0.190 0.000 0.976 161 R CB -1.585 28.510 30.300 -0.341 0.000 0.866 161 R HN 0.203 nan 8.270 nan 0.000 0.449 162 Y N 0.623 120.939 120.300 0.026 0.000 2.490 162 Y HA 0.236 4.787 4.550 0.000 0.000 0.281 162 Y C 1.692 177.645 175.900 0.089 0.000 1.174 162 Y CA -0.490 57.643 58.100 0.055 0.000 1.295 162 Y CB 0.082 38.579 38.460 0.062 0.000 1.062 162 Y HN 0.016 nan 8.280 nan 0.000 0.522 163 L N -0.914 120.426 121.223 0.195 0.000 2.477 163 L HA 0.082 4.422 4.340 0.000 0.000 0.220 163 L C 0.667 177.629 176.870 0.153 0.000 1.106 163 L CA 0.183 55.135 54.840 0.187 0.000 0.851 163 L CB 0.064 42.205 42.059 0.136 0.000 0.994 163 L HN 0.063 nan 8.230 nan 0.000 0.462 164 L N -0.178 121.119 121.223 0.124 0.000 2.476 164 L HA 0.109 4.449 4.340 0.000 0.000 0.255 164 L C 0.289 177.223 176.870 0.107 0.000 1.218 164 L CA -0.276 54.625 54.840 0.102 0.000 0.819 164 L CB 0.413 42.515 42.059 0.071 0.000 1.119 164 L HN -0.014 nan 8.230 nan 0.000 0.485 165 L N 0.000 121.276 121.223 0.088 0.000 2.949 165 L HA 0.000 4.340 4.340 0.000 0.000 0.249 165 L CA 0.000 54.886 54.840 0.077 0.000 0.813 165 L CB 0.000 42.101 42.059 0.070 0.000 0.961 165 L HN 0.000 nan 8.230 nan 0.000 0.502