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 3ccv_1_H DATA FIRST_RESID 4 DATA SEQUENCE KPASMYRDID KPAYTRREYI TGIPGSKIAQ HKMGRKQKDA DDYPVQISLI DATA SEQUENCE VEETVQLRHG SLEASRLSAN RHLIKELGEE GDYKMTLRKF PHQVLRENKX DATA SEQUENCE XXXXXXXXXX DGMRAAFGKI VGTAARVQAG EQLFTAYCNV EDAEHVKEAF DATA SEQUENCE RRAYNKITPS CRIKVERGEE L 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.669 176.600 0.115 0.000 0.988 4 K CA 0.000 56.353 56.287 0.110 0.000 0.838 4 K CB 0.000 32.614 32.500 0.190 0.000 1.064 5 P HA 0.271 nan 4.420 nan 0.000 0.271 5 P C 0.340 177.708 177.300 0.113 0.000 1.218 5 P CA -0.329 62.815 63.100 0.072 0.000 0.780 5 P CB 0.667 32.386 31.700 0.031 0.000 0.901 6 A N 1.538 124.417 122.820 0.099 0.000 2.066 6 A HA -0.123 4.197 4.320 -0.000 0.000 0.218 6 A C 2.066 179.698 177.584 0.079 0.000 1.157 6 A CA 1.461 53.574 52.037 0.126 0.000 0.670 6 A CB -1.332 17.722 19.000 0.089 0.000 0.804 6 A HN 0.627 nan 8.150 nan 0.000 0.453 7 S N -0.035 115.680 115.700 0.026 0.000 2.420 7 S HA -0.234 4.236 4.470 -0.000 0.000 0.237 7 S C 1.826 176.376 174.600 -0.084 0.000 1.023 7 S CA 1.813 60.001 58.200 -0.019 0.000 0.991 7 S CB -0.662 62.523 63.200 -0.025 0.000 0.792 7 S HN 0.566 nan 8.310 nan 0.000 0.488 8 M N -0.622 118.887 119.600 -0.150 0.000 2.419 8 M HA 0.110 4.590 4.480 -0.000 0.000 0.264 8 M C 0.879 176.771 176.300 -0.679 0.000 1.082 8 M CA 1.243 56.268 55.300 -0.458 0.000 1.119 8 M CB -0.131 32.076 32.600 -0.654 0.000 1.398 8 M HN 0.425 nan 8.290 nan 0.000 0.453 9 Y N -1.509 118.788 120.300 -0.005 0.000 2.540 9 Y HA 0.198 4.748 4.550 -0.000 0.000 0.257 9 Y C 2.036 177.936 175.900 0.001 0.000 1.090 9 Y CA -0.615 57.482 58.100 -0.004 0.000 1.242 9 Y CB -0.034 38.426 38.460 0.000 0.000 1.325 9 Y HN 0.091 nan 8.280 nan 0.000 0.544 10 R N 0.732 121.302 120.500 0.117 0.000 2.081 10 R HA -0.060 4.280 4.340 -0.000 0.000 0.235 10 R C -0.376 175.953 176.300 0.049 0.000 1.131 10 R CA 1.440 57.585 56.100 0.075 0.000 0.960 10 R CB -0.704 29.626 30.300 0.049 0.000 0.856 10 R HN 0.123 nan 8.270 nan 0.000 0.436 11 D N 1.337 121.754 120.400 0.028 0.000 2.344 11 D HA 0.167 4.807 4.640 -0.000 0.000 0.244 11 D C -0.013 176.302 176.300 0.026 0.000 1.134 11 D CA -0.176 53.834 54.000 0.017 0.000 0.930 11 D CB 1.427 42.226 40.800 -0.002 0.000 1.175 11 D HN 0.126 nan 8.370 nan 0.000 0.437 12 I N 1.791 122.374 120.570 0.022 0.000 2.281 12 I HA 0.004 4.174 4.170 -0.000 0.000 0.293 12 I C 0.212 176.338 176.117 0.015 0.000 1.085 12 I CA -0.054 61.262 61.300 0.027 0.000 1.257 12 I CB 0.260 38.276 38.000 0.027 0.000 1.430 12 I HN 0.309 nan 8.210 nan 0.000 0.489 13 D N 4.079 124.485 120.400 0.011 0.000 2.516 13 D HA 0.129 4.769 4.640 -0.000 0.000 0.241 13 D C 0.213 176.509 176.300 -0.007 0.000 1.246 13 D CA -0.171 53.828 54.000 -0.003 0.000 0.808 13 D CB 0.488 41.278 40.800 -0.017 0.000 1.147 13 D HN 0.133 nan 8.370 nan 0.000 0.527 14 K N 0.539 120.940 120.400 0.003 0.000 2.346 14 K HA 0.603 4.923 4.320 -0.000 0.000 0.238 14 K C -2.601 174.011 176.600 0.020 0.000 1.039 14 K CA -1.564 54.719 56.287 -0.006 0.000 0.861 14 K CB 1.022 33.508 32.500 -0.024 0.000 1.278 14 K HN -0.112 nan 8.250 nan 0.000 0.460 15 P HA 0.159 nan 4.420 nan 0.000 0.274 15 P C -1.121 176.237 177.300 0.097 0.000 1.256 15 P CA -0.481 62.651 63.100 0.054 0.000 0.795 15 P CB 0.347 32.082 31.700 0.058 0.000 1.038 16 A N 1.037 123.919 122.820 0.104 0.000 2.492 16 A HA 0.152 4.472 4.320 -0.000 0.000 0.254 16 A C -0.958 176.755 177.584 0.216 0.000 1.091 16 A CA 0.324 52.438 52.037 0.129 0.000 0.768 16 A CB -0.924 18.127 19.000 0.085 0.000 1.028 16 A HN 0.526 nan 8.150 nan 0.000 0.498 17 Y N 3.507 123.844 120.300 0.060 0.000 2.837 17 Y HA 0.361 4.911 4.550 -0.000 0.000 0.356 17 Y C 1.184 177.132 175.900 0.079 0.000 1.035 17 Y CA -0.218 57.928 58.100 0.077 0.000 1.165 17 Y CB 0.850 39.355 38.460 0.075 0.000 1.147 17 Y HN 0.740 nan 8.280 nan 0.000 0.628 18 T N -1.382 113.162 114.554 -0.017 0.000 2.954 18 T HA 0.224 4.574 4.350 -0.000 0.000 0.252 18 T C 0.553 175.205 174.700 -0.081 0.000 0.983 18 T CA -0.278 61.792 62.100 -0.050 0.000 0.941 18 T CB 0.058 68.934 68.868 0.014 0.000 1.141 18 T HN 0.177 nan 8.240 nan 0.000 0.500 19 R N 2.921 123.398 120.500 -0.039 0.000 2.586 19 R HA 0.174 4.514 4.340 -0.000 0.000 0.346 19 R C 0.926 177.189 176.300 -0.062 0.000 1.044 19 R CA -0.009 56.101 56.100 0.017 0.000 1.004 19 R CB -0.520 29.936 30.300 0.260 0.000 0.968 19 R HN 0.541 nan 8.270 nan 0.000 0.438 20 R N 1.732 122.170 120.500 -0.103 0.000 2.316 20 R HA -0.083 4.257 4.340 -0.000 0.000 0.202 20 R C 1.178 177.376 176.300 -0.169 0.000 1.029 20 R CA 0.767 56.797 56.100 -0.116 0.000 1.018 20 R CB 0.272 30.522 30.300 -0.083 0.000 0.888 20 R HN 0.590 nan 8.270 nan 0.000 0.471 21 E N -0.265 119.750 120.200 -0.309 0.000 2.481 21 E HA -0.145 4.205 4.350 -0.000 0.000 0.195 21 E C 0.468 176.679 176.600 -0.649 0.000 1.047 21 E CA 0.945 57.041 56.400 -0.507 0.000 0.867 21 E CB 0.066 29.363 29.700 -0.672 0.000 0.858 21 E HN 0.528 nan 8.360 nan 0.000 0.513 22 Y N 0.192 120.471 120.300 -0.034 0.000 2.448 22 Y HA 0.385 4.935 4.550 -0.000 0.000 0.257 22 Y C 0.957 176.850 175.900 -0.012 0.000 1.089 22 Y CA -0.539 57.551 58.100 -0.016 0.000 1.245 22 Y CB 1.032 39.491 38.460 -0.002 0.000 1.282 22 Y HN -0.147 nan 8.280 nan 0.000 0.529 23 I N 1.136 121.731 120.570 0.041 0.000 2.441 23 I HA 0.411 4.581 4.170 -0.000 0.000 0.295 23 I C -0.061 176.057 176.117 0.002 0.000 0.994 23 I CA -0.683 60.622 61.300 0.007 0.000 1.144 23 I CB 1.981 39.880 38.000 -0.168 0.000 1.314 23 I HN -0.031 nan 8.210 nan 0.000 0.445 24 T N 0.540 115.118 114.554 0.040 0.000 2.906 24 T HA 0.655 5.005 4.350 -0.000 0.000 0.295 24 T C 0.515 175.237 174.700 0.037 0.000 1.075 24 T CA -0.140 61.976 62.100 0.027 0.000 1.005 24 T CB 1.814 70.701 68.868 0.031 0.000 1.136 24 T HN 1.115 nan 8.240 nan 0.000 0.498 25 G N 1.261 110.075 108.800 0.024 0.000 2.176 25 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.252 25 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.252 25 G C 0.038 174.950 174.900 0.021 0.000 1.024 25 G CA 0.054 45.170 45.100 0.028 0.000 0.755 25 G HN 1.034 nan 8.290 nan 0.000 0.507 26 I N 1.355 121.930 120.570 0.007 0.000 2.452 26 I HA 0.216 4.386 4.170 -0.000 0.000 0.287 26 I C -1.342 174.773 176.117 -0.004 0.000 1.079 26 I CA -1.754 59.541 61.300 -0.008 0.000 1.387 26 I CB 0.558 38.542 38.000 -0.027 0.000 1.404 26 I HN -0.066 nan 8.210 nan 0.000 0.522 27 P HA 0.094 nan 4.420 nan 0.000 0.268 27 P C 0.325 177.649 177.300 0.039 0.000 1.205 27 P CA -0.201 62.913 63.100 0.024 0.000 0.771 27 P CB 0.533 32.253 31.700 0.034 0.000 0.858 28 G N 1.339 110.180 108.800 0.068 0.000 2.614 28 G HA2 0.217 4.177 3.960 -0.000 0.000 0.239 28 G HA3 0.217 4.177 3.960 -0.000 0.000 0.239 28 G C -0.056 174.948 174.900 0.173 0.000 1.240 28 G CA -0.301 44.850 45.100 0.085 0.000 0.842 28 G HN 0.511 nan 8.290 nan 0.000 0.584 29 S N -0.446 115.361 115.700 0.178 0.000 2.528 29 S HA 0.148 4.618 4.470 -0.000 0.000 0.277 29 S C 1.371 176.053 174.600 0.137 0.000 1.297 29 S CA -0.484 57.898 58.200 0.304 0.000 1.052 29 S CB 0.675 63.988 63.200 0.188 0.000 0.917 29 S HN 0.548 nan 8.310 nan 0.000 0.492 30 K N 3.613 123.987 120.400 -0.044 0.000 2.432 30 K HA 0.164 4.484 4.320 -0.000 0.000 0.196 30 K C 0.102 176.639 176.600 -0.105 0.000 1.038 30 K CA 0.382 56.558 56.287 -0.186 0.000 0.986 30 K CB -0.113 32.132 32.500 -0.426 0.000 0.782 30 K HN 0.654 nan 8.250 nan 0.000 0.485 31 I N 1.722 122.256 120.570 -0.060 0.000 2.671 31 I HA -0.117 4.053 4.170 -0.000 0.000 0.285 31 I C 1.410 177.499 176.117 -0.045 0.000 1.148 31 I CA -0.325 60.924 61.300 -0.085 0.000 1.386 31 I CB 1.006 38.927 38.000 -0.132 0.000 1.406 31 I HN 0.147 nan 8.210 nan 0.000 0.540 32 A N 6.280 129.069 122.820 -0.052 0.000 1.897 32 A HA -0.026 4.294 4.320 -0.000 0.000 0.215 32 A C 0.831 178.420 177.584 0.008 0.000 1.181 32 A CA 1.150 53.179 52.037 -0.014 0.000 0.620 32 A CB 0.036 19.027 19.000 -0.015 0.000 0.821 32 A HN 0.786 nan 8.150 nan 0.000 0.443 33 Q N -3.303 116.479 119.800 -0.030 0.000 2.418 33 Q HA 0.523 4.863 4.340 -0.000 0.000 0.282 33 Q C -0.824 175.127 176.000 -0.082 0.000 1.044 33 Q CA -0.475 55.336 55.803 0.013 0.000 0.813 33 Q CB 1.691 30.448 28.738 0.032 0.000 1.428 33 Q HN 0.504 nan 8.270 nan 0.000 0.402 34 H N -0.764 118.312 119.070 0.010 0.000 2.885 34 H HA 0.223 4.779 4.556 -0.000 0.000 0.260 34 H C -0.614 174.759 175.328 0.075 0.000 0.985 34 H CA 0.207 56.248 56.048 -0.011 0.000 1.210 34 H CB 0.981 30.705 29.762 -0.063 0.000 1.466 34 H HN 0.046 nan 8.280 nan 0.000 0.493 35 K N 1.105 121.615 120.400 0.183 0.000 2.323 35 K HA 0.447 4.767 4.320 -0.000 0.000 0.259 35 K C -0.834 175.827 176.600 0.102 0.000 0.947 35 K CA -0.147 56.227 56.287 0.147 0.000 0.819 35 K CB 2.338 34.914 32.500 0.127 0.000 1.109 35 K HN 0.108 nan 8.250 nan 0.000 0.429 36 M N -0.019 119.642 119.600 0.101 0.000 2.727 36 M HA 0.517 4.997 4.480 -0.000 0.000 0.300 36 M C 0.716 176.990 176.300 -0.042 0.000 1.246 36 M CA -0.019 55.323 55.300 0.070 0.000 0.835 36 M CB 2.240 34.927 32.600 0.144 0.000 1.755 36 M HN 0.841 nan 8.290 nan 0.000 0.473 37 G N 1.131 109.818 108.800 -0.189 0.000 2.514 37 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.265 37 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.265 37 G C -0.554 174.127 174.900 -0.366 0.000 1.150 37 G CA -0.389 44.283 45.100 -0.714 0.000 0.959 37 G HN 0.679 nan 8.290 nan 0.000 0.556 38 R N 1.571 121.878 120.500 -0.322 0.000 2.369 38 R HA 0.319 4.659 4.340 -0.000 0.000 0.310 38 R C 1.478 177.751 176.300 -0.045 0.000 1.141 38 R CA 0.256 56.283 56.100 -0.123 0.000 1.116 38 R CB 0.627 30.895 30.300 -0.054 0.000 1.135 38 R HN 0.697 nan 8.270 nan 0.000 0.529 39 K N 0.945 121.327 120.400 -0.030 0.000 2.504 39 K HA -0.115 4.205 4.320 -0.000 0.000 0.195 39 K C 0.884 177.493 176.600 0.015 0.000 1.036 39 K CA 0.943 57.234 56.287 0.007 0.000 0.984 39 K CB 0.312 32.825 32.500 0.021 0.000 0.788 39 K HN 0.442 nan 8.250 nan 0.000 0.488 40 Q N 1.014 120.820 119.800 0.010 0.000 2.302 40 Q HA 0.051 4.391 4.340 -0.000 0.000 0.202 40 Q C 0.354 176.363 176.000 0.016 0.000 0.936 40 Q CA 0.465 56.274 55.803 0.010 0.000 0.886 40 Q CB 0.265 29.005 28.738 0.003 0.000 0.986 40 Q HN 0.226 nan 8.270 nan 0.000 0.487 41 K N 1.389 121.810 120.400 0.034 0.000 2.154 41 K HA 0.046 4.366 4.320 -0.000 0.000 0.264 41 K C -0.707 175.934 176.600 0.067 0.000 1.008 41 K CA -0.430 55.888 56.287 0.051 0.000 0.937 41 K CB 0.769 33.327 32.500 0.096 0.000 1.002 41 K HN -0.113 nan 8.250 nan 0.000 0.469 42 D N 1.296 121.719 120.400 0.040 0.000 2.354 42 D HA 0.104 4.744 4.640 -0.000 0.000 0.247 42 D C 0.675 176.990 176.300 0.026 0.000 1.138 42 D CA -0.083 53.920 54.000 0.007 0.000 0.958 42 D CB 1.443 42.233 40.800 -0.018 0.000 1.144 42 D HN 0.636 nan 8.370 nan 0.000 0.458 43 A N 0.706 123.430 122.820 -0.160 0.000 2.014 43 A HA -0.115 4.205 4.320 -0.000 0.000 0.218 43 A C 1.317 178.825 177.584 -0.127 0.000 1.163 43 A CA 0.982 52.743 52.037 -0.460 0.000 0.652 43 A CB -0.100 18.316 19.000 -0.973 0.000 0.808 43 A HN 0.457 nan 8.150 nan 0.000 0.449 44 D N 0.274 120.645 120.400 -0.049 0.000 2.363 44 D HA -0.054 4.586 4.640 -0.000 0.000 0.220 44 D C 0.019 176.333 176.300 0.023 0.000 0.994 44 D CA 0.623 54.631 54.000 0.012 0.000 0.890 44 D CB -0.122 40.677 40.800 -0.002 0.000 0.906 44 D HN 0.344 nan 8.370 nan 0.000 0.530 45 D N -0.445 119.961 120.400 0.009 0.000 2.328 45 D HA 0.014 4.654 4.640 -0.000 0.000 0.226 45 D C -0.314 175.809 176.300 -0.295 0.000 1.066 45 D CA 0.219 54.138 54.000 -0.135 0.000 0.861 45 D CB -0.033 40.643 40.800 -0.206 0.000 0.912 45 D HN 0.253 nan 8.370 nan 0.000 0.521 46 Y N -0.781 119.534 120.300 0.026 0.000 2.446 46 Y HA 0.310 4.860 4.550 -0.000 0.000 0.345 46 Y C -1.499 174.453 175.900 0.087 0.000 0.984 46 Y CA -2.128 56.017 58.100 0.076 0.000 1.058 46 Y CB 1.921 40.467 38.460 0.144 0.000 1.220 46 Y HN -0.210 nan 8.280 nan 0.000 0.455 47 P HA -0.058 nan 4.420 nan 0.000 0.217 47 P C -0.444 176.956 177.300 0.167 0.000 1.154 47 P CA 0.967 64.156 63.100 0.148 0.000 0.841 47 P CB 0.418 32.183 31.700 0.108 0.000 0.788 48 V N 0.298 120.331 119.914 0.200 0.000 2.612 48 V HA 0.384 4.504 4.120 -0.000 0.000 0.301 48 V C -0.098 176.106 176.094 0.184 0.000 1.046 48 V CA -0.467 61.927 62.300 0.156 0.000 0.946 48 V CB 1.495 33.380 31.823 0.103 0.000 1.003 48 V HN -0.008 nan 8.190 nan 0.000 0.459 49 Q N 4.069 123.943 119.800 0.124 0.000 2.444 49 Q HA 0.548 4.888 4.340 -0.000 0.000 0.251 49 Q C -1.866 174.130 176.000 -0.008 0.000 0.939 49 Q CA -0.357 55.476 55.803 0.050 0.000 0.740 49 Q CB 1.491 30.342 28.738 0.188 0.000 1.308 49 Q HN 0.784 nan 8.270 nan 0.000 0.461 50 I N 2.178 122.723 120.570 -0.042 0.000 2.378 50 I HA 0.432 4.602 4.170 -0.000 0.000 0.291 50 I C -0.278 175.984 176.117 0.242 0.000 0.992 50 I CA -0.632 60.722 61.300 0.091 0.000 1.154 50 I CB 2.143 40.200 38.000 0.095 0.000 1.315 50 I HN 0.456 nan 8.210 nan 0.000 0.448 51 S N 5.690 121.497 115.700 0.178 0.000 2.621 51 S HA 0.607 5.077 4.470 -0.000 0.000 0.302 51 S C -0.731 173.816 174.600 -0.090 0.000 1.093 51 S CA -0.587 57.653 58.200 0.066 0.000 1.017 51 S CB 2.128 65.331 63.200 0.005 0.000 1.077 51 S HN 0.387 nan 8.310 nan 0.000 0.517 52 L N 2.828 123.810 121.223 -0.401 0.000 2.272 52 L HA 0.585 4.925 4.340 -0.000 0.000 0.289 52 L C -1.255 175.519 176.870 -0.160 0.000 1.032 52 L CA -0.147 54.444 54.840 -0.414 0.000 0.810 52 L CB 0.215 41.868 42.059 -0.676 0.000 1.205 52 L HN 0.584 nan 8.230 nan 0.000 0.422 53 I N 5.729 126.251 120.570 -0.079 0.000 2.362 53 I HA 0.282 4.452 4.170 -0.000 0.000 0.289 53 I C -0.382 175.710 176.117 -0.042 0.000 0.994 53 I CA -0.995 60.276 61.300 -0.049 0.000 1.158 53 I CB 1.845 39.829 38.000 -0.025 0.000 1.315 53 I HN 0.209 nan 8.210 nan 0.000 0.451 54 V N 7.046 126.935 119.914 -0.043 0.000 2.479 54 V HA 0.016 4.136 4.120 -0.000 0.000 0.281 54 V C 1.258 177.333 176.094 -0.032 0.000 1.031 54 V CA 0.244 62.522 62.300 -0.036 0.000 1.038 54 V CB 0.686 32.488 31.823 -0.035 0.000 0.981 54 V HN 0.790 nan 8.190 nan 0.000 0.478 55 E N 3.284 123.461 120.200 -0.039 0.000 2.481 55 E HA 0.051 4.401 4.350 -0.000 0.000 0.195 55 E C 0.170 176.754 176.600 -0.027 0.000 1.047 55 E CA 0.387 56.766 56.400 -0.036 0.000 0.867 55 E CB 0.441 30.112 29.700 -0.049 0.000 0.858 55 E HN 0.737 nan 8.360 nan 0.000 0.513 56 E N 0.283 120.468 120.200 -0.024 0.000 2.340 56 E HA 0.226 4.576 4.350 -0.000 0.000 0.273 56 E C -1.056 175.538 176.600 -0.010 0.000 0.891 56 E CA -0.447 55.943 56.400 -0.016 0.000 0.757 56 E CB 2.127 31.817 29.700 -0.017 0.000 1.231 56 E HN -0.166 nan 8.360 nan 0.000 0.439 57 T N 1.840 116.391 114.554 -0.004 0.000 2.799 57 T HA 0.313 4.663 4.350 -0.000 0.000 0.296 57 T C 0.148 174.851 174.700 0.006 0.000 0.947 57 T CA -0.243 61.857 62.100 0.001 0.000 1.141 57 T CB 0.078 68.949 68.868 0.005 0.000 0.891 57 T HN 0.351 nan 8.240 nan 0.000 0.533 58 V N 1.487 121.406 119.914 0.009 0.000 3.112 58 V HA 0.639 4.759 4.120 -0.000 0.000 0.310 58 V C -1.531 174.579 176.094 0.026 0.000 1.364 58 V CA -1.294 61.017 62.300 0.017 0.000 1.058 58 V CB 2.248 34.080 31.823 0.015 0.000 1.079 58 V HN 0.632 nan 8.190 nan 0.000 0.463 59 Q N 1.065 120.888 119.800 0.038 0.000 2.339 59 Q HA 0.656 4.996 4.340 -0.000 0.000 0.268 59 Q C -1.646 174.382 176.000 0.046 0.000 1.027 59 Q CA -0.397 55.435 55.803 0.048 0.000 0.759 59 Q CB 2.321 31.102 28.738 0.072 0.000 1.244 59 Q HN 0.667 nan 8.270 nan 0.000 0.464 60 L N 3.269 124.509 121.223 0.029 0.000 2.280 60 L HA 0.508 4.848 4.340 -0.000 0.000 0.287 60 L C 0.260 177.146 176.870 0.026 0.000 1.023 60 L CA -0.752 54.103 54.840 0.026 0.000 0.819 60 L CB 0.919 42.980 42.059 0.002 0.000 1.212 60 L HN 0.346 nan 8.230 nan 0.000 0.420 61 R N 1.541 122.066 120.500 0.042 0.000 2.694 61 R HA 0.043 4.383 4.340 -0.000 0.000 0.268 61 R C 1.156 177.536 176.300 0.134 0.000 1.061 61 R CA -0.582 55.552 56.100 0.056 0.000 1.133 61 R CB 0.491 30.822 30.300 0.051 0.000 1.020 61 R HN 0.642 nan 8.270 nan 0.000 0.475 62 H N 1.449 120.487 119.070 -0.054 0.000 2.518 62 H HA -0.073 4.483 4.556 -0.000 0.000 0.292 62 H C 1.519 176.822 175.328 -0.042 0.000 1.068 62 H CA 1.483 57.500 56.048 -0.052 0.000 1.275 62 H CB -0.619 29.115 29.762 -0.047 0.000 1.375 62 H HN 0.789 nan 8.280 nan 0.000 0.563 63 G N -0.008 108.805 108.800 0.022 0.000 2.394 63 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.215 63 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.215 63 G C 1.874 176.751 174.900 -0.039 0.000 1.165 63 G CA 0.717 45.747 45.100 -0.117 0.000 0.784 63 G HN 0.504 nan 8.290 nan 0.000 0.535 64 S N 0.128 115.837 115.700 0.016 0.000 2.395 64 S HA 0.017 4.487 4.470 -0.000 0.000 0.225 64 S C 2.247 176.865 174.600 0.030 0.000 1.027 64 S CA 0.324 58.541 58.200 0.027 0.000 0.965 64 S CB -0.132 63.093 63.200 0.042 0.000 0.812 64 S HN 0.141 nan 8.310 nan 0.000 0.482 65 L N 1.908 123.139 121.223 0.015 0.000 2.012 65 L HA -0.082 4.258 4.340 -0.000 0.000 0.210 65 L C 2.504 179.382 176.870 0.012 0.000 1.073 65 L CA 1.791 56.630 54.840 -0.002 0.000 0.748 65 L CB -1.043 40.980 42.059 -0.060 0.000 0.891 65 L HN 0.244 nan 8.230 nan 0.000 0.431 66 E N -0.284 119.894 120.200 -0.036 0.000 2.051 66 E HA -0.170 4.180 4.350 -0.000 0.000 0.192 66 E C 2.170 178.759 176.600 -0.019 0.000 0.991 66 E CA 1.557 57.927 56.400 -0.049 0.000 0.799 66 E CB -0.321 29.320 29.700 -0.098 0.000 0.748 66 E HN 0.343 nan 8.360 nan 0.000 0.449 67 A N 0.392 123.202 122.820 -0.016 0.000 1.883 67 A HA -0.211 4.109 4.320 -0.000 0.000 0.217 67 A C 2.472 180.060 177.584 0.007 0.000 1.186 67 A CA 2.745 54.777 52.037 -0.008 0.000 0.624 67 A CB -1.123 17.874 19.000 -0.006 0.000 0.822 67 A HN 0.468 nan 8.150 nan 0.000 0.444 68 S N -0.707 115.021 115.700 0.046 0.000 2.371 68 S HA -0.138 4.332 4.470 -0.000 0.000 0.224 68 S C 2.108 176.715 174.600 0.011 0.000 1.029 68 S CA 1.053 59.289 58.200 0.059 0.000 0.978 68 S CB -0.484 62.813 63.200 0.161 0.000 0.833 68 S HN 0.555 nan 8.310 nan 0.000 0.466 69 R N 0.515 121.088 120.500 0.121 0.000 2.081 69 R HA -0.031 4.309 4.340 -0.000 0.000 0.235 69 R C 2.324 178.592 176.300 -0.053 0.000 1.131 69 R CA 1.483 57.617 56.100 0.057 0.000 0.960 69 R CB -0.747 29.676 30.300 0.206 0.000 0.856 69 R HN 0.490 nan 8.270 nan 0.000 0.436 70 L N 1.056 122.265 121.223 -0.024 0.000 1.961 70 L HA -0.177 4.163 4.340 -0.000 0.000 0.210 70 L C 2.414 179.256 176.870 -0.048 0.000 1.072 70 L CA 2.553 57.373 54.840 -0.033 0.000 0.749 70 L CB -0.881 41.162 42.059 -0.026 0.000 0.889 70 L HN 0.301 nan 8.230 nan 0.000 0.432 71 S N -0.822 114.847 115.700 -0.051 0.000 2.465 71 S HA -0.127 4.343 4.470 -0.000 0.000 0.241 71 S C 1.827 176.376 174.600 -0.085 0.000 1.000 71 S CA 0.909 59.073 58.200 -0.059 0.000 0.964 71 S CB -0.740 62.425 63.200 -0.059 0.000 0.763 71 S HN 0.536 nan 8.310 nan 0.000 0.512 72 A N 2.462 125.207 122.820 -0.126 0.000 1.862 72 A HA 0.123 4.443 4.320 -0.000 0.000 0.211 72 A C 2.206 179.712 177.584 -0.131 0.000 1.220 72 A CA 0.873 52.810 52.037 -0.167 0.000 0.616 72 A CB -0.978 17.841 19.000 -0.302 0.000 0.878 72 A HN 0.601 nan 8.150 nan 0.000 0.453 73 N N -0.424 118.206 118.700 -0.116 0.000 2.244 73 N HA -0.167 4.573 4.740 -0.000 0.000 0.183 73 N C 2.011 177.487 175.510 -0.056 0.000 1.016 73 N CA 0.966 53.974 53.050 -0.068 0.000 0.866 73 N CB -0.155 38.336 38.487 0.006 0.000 0.980 73 N HN 0.455 nan 8.380 nan 0.000 0.430 74 R N -0.215 120.261 120.500 -0.041 0.000 2.120 74 R HA -0.190 4.150 4.340 -0.000 0.000 0.234 74 R C 2.058 178.328 176.300 -0.049 0.000 1.123 74 R CA 1.502 57.582 56.100 -0.034 0.000 0.975 74 R CB -0.294 29.992 30.300 -0.023 0.000 0.866 74 R HN 0.391 nan 8.270 nan 0.000 0.446 75 H N 0.182 119.165 119.070 -0.144 0.000 2.363 75 H HA 0.020 4.576 4.556 -0.000 0.000 0.301 75 H C 2.001 177.191 175.328 -0.230 0.000 1.074 75 H CA 1.612 57.559 56.048 -0.168 0.000 1.354 75 H CB -0.148 29.511 29.762 -0.170 0.000 1.397 75 H HN 0.106 nan 8.280 nan 0.000 0.516 76 L N -0.071 120.989 121.223 -0.270 0.000 2.079 76 L HA -0.179 4.161 4.340 -0.000 0.000 0.210 76 L C 2.356 178.968 176.870 -0.429 0.000 1.081 76 L CA 1.252 55.792 54.840 -0.501 0.000 0.752 76 L CB -0.363 41.229 42.059 -0.779 0.000 0.896 76 L HN 0.395 nan 8.230 nan 0.000 0.433 77 I N -0.173 120.262 120.570 -0.226 0.000 2.252 77 I HA -0.305 3.865 4.170 -0.000 0.000 0.245 77 I C 2.693 178.715 176.117 -0.158 0.000 1.102 77 I CA 1.276 62.520 61.300 -0.093 0.000 1.385 77 I CB -0.252 37.737 38.000 -0.018 0.000 1.064 77 I HN 0.254 nan 8.210 nan 0.000 0.414 78 K N 0.675 120.939 120.400 -0.226 0.000 2.148 78 K HA -0.177 4.143 4.320 -0.000 0.000 0.204 78 K C 1.730 178.131 176.600 -0.333 0.000 1.050 78 K CA 1.299 57.439 56.287 -0.244 0.000 0.942 78 K CB 0.198 32.554 32.500 -0.241 0.000 0.724 78 K HN 0.206 nan 8.250 nan 0.000 0.446 79 E N -0.046 119.850 120.200 -0.507 0.000 2.364 79 E HA 0.044 4.394 4.350 -0.000 0.000 0.196 79 E C 1.369 177.685 176.600 -0.473 0.000 0.990 79 E CA 0.424 56.452 56.400 -0.620 0.000 0.886 79 E CB 0.586 29.651 29.700 -1.059 0.000 0.866 79 E HN 0.341 nan 8.360 nan 0.000 0.493 80 L N -0.446 120.584 121.223 -0.322 0.000 2.966 80 L HA 0.337 4.677 4.340 -0.000 0.000 0.262 80 L C 0.691 177.545 176.870 -0.028 0.000 1.165 80 L CA 0.019 54.772 54.840 -0.144 0.000 0.978 80 L CB 0.505 42.510 42.059 -0.090 0.000 1.337 80 L HN 0.024 nan 8.230 nan 0.000 0.563 81 G N 1.078 109.842 108.800 -0.059 0.000 2.781 81 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.683 81 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.683 81 G C 0.179 175.106 174.900 0.045 0.000 1.390 81 G CA -0.374 44.719 45.100 -0.012 0.000 0.850 81 G HN 0.334 nan 8.290 nan 0.000 0.557 82 E N 0.323 120.541 120.200 0.029 0.000 2.472 82 E HA 0.021 4.371 4.350 -0.000 0.000 0.200 82 E C 1.134 177.763 176.600 0.048 0.000 1.046 82 E CA 1.315 57.740 56.400 0.043 0.000 0.871 82 E CB 0.124 29.833 29.700 0.016 0.000 0.806 82 E HN 0.622 nan 8.360 nan 0.000 0.533 83 E N -0.202 120.028 120.200 0.050 0.000 3.254 83 E HA 0.145 4.495 4.350 -0.000 0.000 0.184 83 E C 0.119 176.743 176.600 0.040 0.000 0.967 83 E CA -0.419 55.990 56.400 0.016 0.000 1.311 83 E CB 1.169 30.871 29.700 0.003 0.000 1.071 83 E HN 0.111 nan 8.360 nan 0.000 0.456 84 G N 0.703 109.587 108.800 0.140 0.000 2.732 84 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.244 84 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.244 84 G C -0.080 174.932 174.900 0.186 0.000 1.226 84 G CA -0.241 44.983 45.100 0.206 0.000 0.860 84 G HN 0.083 nan 8.290 nan 0.000 0.583 85 D N -0.051 120.486 120.400 0.229 0.000 2.608 85 D HA 0.355 4.995 4.640 -0.000 0.000 0.224 85 D C -0.379 176.197 176.300 0.460 0.000 1.123 85 D CA 0.025 54.188 54.000 0.272 0.000 1.030 85 D CB -0.579 40.349 40.800 0.212 0.000 1.093 85 D HN 0.387 nan 8.370 nan 0.000 0.497 86 Y N -1.414 118.990 120.300 0.173 0.000 2.705 86 Y HA 0.577 5.127 4.550 -0.000 0.000 0.332 86 Y C -1.703 174.138 175.900 -0.098 0.000 1.221 86 Y CA -1.465 56.601 58.100 -0.056 0.000 1.059 86 Y CB 1.111 39.537 38.460 -0.056 0.000 1.298 86 Y HN -0.026 nan 8.280 nan 0.000 0.459 87 K N 2.283 122.617 120.400 -0.110 0.000 2.606 87 K HA 0.462 4.782 4.320 -0.000 0.000 0.259 87 K C -2.158 174.563 176.600 0.201 0.000 1.001 87 K CA -0.735 55.519 56.287 -0.056 0.000 0.881 87 K CB 1.874 34.331 32.500 -0.072 0.000 1.288 87 K HN 0.976 nan 8.250 nan 0.000 0.452 88 M N 2.259 122.008 119.600 0.248 0.000 2.537 88 M HA 0.443 4.923 4.480 -0.000 0.000 0.324 88 M C -1.245 175.209 176.300 0.256 0.000 1.187 88 M CA -0.063 55.383 55.300 0.243 0.000 0.993 88 M CB 2.331 35.066 32.600 0.226 0.000 1.666 88 M HN 0.802 nan 8.290 nan 0.000 0.461 89 T N 4.127 118.856 114.554 0.291 0.000 2.916 89 T HA 0.483 4.833 4.350 -0.000 0.000 0.298 89 T C -1.514 173.360 174.700 0.291 0.000 1.031 89 T CA -0.596 61.673 62.100 0.281 0.000 0.993 89 T CB 1.594 70.633 68.868 0.285 0.000 1.045 89 T HN 0.574 nan 8.240 nan 0.000 0.454 90 L N 4.668 126.008 121.223 0.196 0.000 2.283 90 L HA 0.451 4.791 4.340 -0.000 0.000 0.281 90 L C 1.446 178.358 176.870 0.070 0.000 1.033 90 L CA -0.438 54.377 54.840 -0.042 0.000 0.848 90 L CB 0.432 42.356 42.059 -0.225 0.000 1.226 90 L HN 0.627 nan 8.230 nan 0.000 0.429 91 R N 2.004 122.519 120.500 0.025 0.000 2.240 91 R HA 0.150 4.490 4.340 -0.000 0.000 0.203 91 R C -0.108 176.306 176.300 0.189 0.000 1.011 91 R CA 0.032 56.218 56.100 0.142 0.000 1.007 91 R CB -0.146 30.221 30.300 0.111 0.000 0.911 91 R HN 0.331 nan 8.270 nan 0.000 0.468 92 K N 1.313 121.739 120.400 0.044 0.000 2.118 92 K HA 0.330 4.650 4.320 -0.000 0.000 0.267 92 K C -0.893 175.750 176.600 0.073 0.000 0.991 92 K CA -0.514 55.831 56.287 0.098 0.000 0.916 92 K CB 0.831 33.316 32.500 -0.025 0.000 1.041 92 K HN -0.114 nan 8.250 nan 0.000 0.455 93 F N 2.166 122.097 119.950 -0.032 0.000 2.540 93 F HA 0.273 4.800 4.527 -0.000 0.000 0.317 93 F C -1.779 173.831 175.800 -0.317 0.000 1.104 93 F CA -2.318 55.574 58.000 -0.182 0.000 0.913 93 F CB 1.957 40.712 39.000 -0.409 0.000 1.170 93 F HN 0.298 nan 8.300 nan 0.000 0.450 94 P HA 0.047 nan 4.420 nan 0.000 0.259 94 P C 0.127 177.348 177.300 -0.133 0.000 1.635 94 P CA 0.350 63.399 63.100 -0.084 0.000 1.199 94 P CB -0.030 31.644 31.700 -0.043 0.000 1.850 95 H N 0.367 119.475 119.070 0.064 0.000 2.465 95 H HA 0.014 4.570 4.556 -0.000 0.000 0.289 95 H C 0.923 176.257 175.328 0.010 0.000 1.022 95 H CA 0.598 56.665 56.048 0.032 0.000 1.340 95 H CB 0.143 29.923 29.762 0.031 0.000 1.437 95 H HN 0.360 nan 8.280 nan 0.000 0.539 96 Q N 2.047 121.926 119.800 0.133 0.000 2.281 96 Q HA 0.145 4.485 4.340 -0.000 0.000 0.267 96 Q C -0.826 175.211 176.000 0.061 0.000 1.053 96 Q CA -0.086 55.780 55.803 0.105 0.000 0.905 96 Q CB 0.450 29.250 28.738 0.104 0.000 1.195 96 Q HN -0.036 nan 8.270 nan 0.000 0.398 97 V N 6.472 126.439 119.914 0.088 0.000 2.530 97 V HA 0.256 4.376 4.120 -0.000 0.000 0.282 97 V C 0.216 176.429 176.094 0.197 0.000 1.048 97 V CA -0.394 61.953 62.300 0.078 0.000 0.997 97 V CB 0.623 32.436 31.823 -0.016 0.000 0.987 97 V HN 0.710 nan 8.190 nan 0.000 0.477 98 L N 5.828 127.076 121.223 0.041 0.000 2.331 98 L HA 0.693 5.033 4.340 -0.000 0.000 0.275 98 L C 0.281 177.169 176.870 0.031 0.000 1.022 98 L CA -0.691 54.152 54.840 0.006 0.000 0.812 98 L CB 1.489 43.367 42.059 -0.301 0.000 1.257 98 L HN 0.623 nan 8.230 nan 0.000 0.435 99 R N 0.856 121.401 120.500 0.075 0.000 3.029 99 R HA 0.739 5.079 4.340 -0.000 0.000 0.239 99 R C -1.156 175.215 176.300 0.118 0.000 1.351 99 R CA -0.972 55.139 56.100 0.017 0.000 1.052 99 R CB 1.911 32.097 30.300 -0.190 0.000 1.354 99 R HN 0.583 nan 8.270 nan 0.000 0.499 100 E N 0.727 120.948 120.200 0.036 0.000 2.506 100 E HA 0.048 4.398 4.350 -0.000 0.000 0.308 100 E C -1.651 174.950 176.600 0.001 0.000 0.931 100 E CA -0.473 55.960 56.400 0.054 0.000 0.800 100 E CB 1.186 30.958 29.700 0.119 0.000 1.292 100 E HN 0.465 nan 8.360 nan 0.000 0.401 101 N N 4.453 123.139 118.700 -0.023 0.000 2.819 101 N HA 0.056 4.795 4.740 -0.000 0.000 0.284 101 N C -0.745 174.767 175.510 0.004 0.000 1.196 101 N CA 0.080 53.121 53.050 -0.015 0.000 1.114 101 N CB 0.149 38.621 38.487 -0.026 0.000 1.437 101 N HN 0.429 nan 8.380 nan 0.000 0.518 115 G N 1.414 110.221 108.800 0.011 0.000 2.560 115 G HA2 0.179 4.139 3.960 -0.000 0.000 0.212 115 G HA3 0.179 4.139 3.960 -0.000 0.000 0.212 115 G C 0.687 175.591 174.900 0.007 0.000 2.038 115 G CA -0.089 45.015 45.100 0.007 0.000 0.728 115 G HN 0.351 nan 8.290 nan 0.000 0.784 116 M N 0.856 120.460 119.600 0.007 0.000 2.333 116 M HA 0.344 4.824 4.480 -0.000 0.000 0.257 116 M C 0.969 177.278 176.300 0.016 0.000 1.078 116 M CA -0.290 55.015 55.300 0.008 0.000 1.005 116 M CB -0.040 32.561 32.600 0.003 0.000 1.444 116 M HN 0.265 nan 8.290 nan 0.000 0.496 117 R N 1.257 121.767 120.500 0.016 0.000 2.442 117 R HA 0.364 4.704 4.340 -0.000 0.000 0.291 117 R C 0.347 176.665 176.300 0.030 0.000 1.069 117 R CA 0.803 56.915 56.100 0.020 0.000 1.022 117 R CB 0.418 30.727 30.300 0.016 0.000 0.976 117 R HN 0.276 nan 8.270 nan 0.000 0.443 118 A N 3.030 125.873 122.820 0.037 0.000 2.466 118 A HA -0.231 4.089 4.320 -0.000 0.000 0.295 118 A C 1.024 178.654 177.584 0.076 0.000 1.465 118 A CA 0.953 53.023 52.037 0.055 0.000 0.744 118 A CB -1.770 17.258 19.000 0.046 0.000 1.098 118 A HN 1.032 nan 8.150 nan 0.000 0.402 119 A N -0.204 122.662 122.820 0.077 0.000 2.167 119 A HA 0.368 4.688 4.320 -0.000 0.000 0.214 119 A C 0.647 178.283 177.584 0.088 0.000 1.151 119 A CA 0.627 52.702 52.037 0.064 0.000 0.735 119 A CB -0.160 18.859 19.000 0.033 0.000 0.802 119 A HN 1.616 nan 8.150 nan 0.000 0.467 120 F N 1.838 121.781 119.950 -0.012 0.000 2.569 120 F HA 0.326 4.853 4.527 -0.000 0.000 0.395 120 F C 1.260 177.060 175.800 -0.001 0.000 1.028 120 F CA 0.014 58.003 58.000 -0.018 0.000 1.158 120 F CB 0.004 38.995 39.000 -0.014 0.000 1.023 120 F HN 0.180 nan 8.300 nan 0.000 0.547 121 G N 5.873 114.490 108.800 -0.306 0.000 2.667 121 G HA2 0.227 4.187 3.960 -0.000 0.000 0.250 121 G HA3 0.227 4.187 3.960 -0.000 0.000 0.250 121 G C -0.842 174.011 174.900 -0.078 0.000 1.212 121 G CA -0.841 44.161 45.100 -0.163 0.000 0.874 121 G HN 0.819 nan 8.290 nan 0.000 0.561 122 K N -0.723 119.682 120.400 0.009 0.000 2.098 122 K HA 0.517 4.837 4.320 -0.000 0.000 0.258 122 K C -0.692 175.939 176.600 0.052 0.000 0.973 122 K CA -0.975 55.350 56.287 0.064 0.000 0.898 122 K CB 1.478 34.019 32.500 0.067 0.000 1.057 122 K HN 0.120 nan 8.250 nan 0.000 0.447 123 I N 2.910 123.531 120.570 0.085 0.000 2.664 123 I HA -0.139 4.031 4.170 -0.000 0.000 0.284 123 I C 0.972 177.106 176.117 0.029 0.000 1.154 123 I CA 0.297 61.641 61.300 0.073 0.000 1.402 123 I CB 1.008 39.060 38.000 0.086 0.000 1.395 123 I HN 0.694 nan 8.210 nan 0.000 0.545 124 V N 3.224 123.136 119.914 -0.004 0.000 3.572 124 V HA 0.775 4.895 4.120 -0.000 0.000 0.260 124 V C 0.718 176.756 176.094 -0.093 0.000 1.324 124 V CA 0.791 63.072 62.300 -0.032 0.000 1.068 124 V CB -0.057 31.753 31.823 -0.021 0.000 0.837 124 V HN 0.800 nan 8.190 nan 0.000 0.450 125 G N 0.328 109.032 108.800 -0.159 0.000 2.428 125 G HA2 0.570 4.530 3.960 -0.000 0.000 0.305 125 G HA3 0.570 4.530 3.960 -0.000 0.000 0.305 125 G C -0.863 173.848 174.900 -0.315 0.000 1.260 125 G CA 0.243 45.174 45.100 -0.281 0.000 0.853 125 G HN 0.864 nan 8.290 nan 0.000 0.480 126 T N -2.788 111.472 114.554 -0.491 0.000 2.900 126 T HA 0.918 5.268 4.350 -0.000 0.000 0.303 126 T C -0.455 174.090 174.700 -0.258 0.000 1.142 126 T CA 0.111 62.019 62.100 -0.319 0.000 1.007 126 T CB 1.746 70.447 68.868 -0.279 0.000 1.156 126 T HN 2.224 nan 8.240 nan 0.000 0.490 127 A N 0.876 123.631 122.820 -0.109 0.000 2.566 127 A HA 0.980 5.300 4.320 -0.000 0.000 0.292 127 A C -0.679 176.906 177.584 0.002 0.000 1.112 127 A CA -0.815 51.197 52.037 -0.041 0.000 0.707 127 A CB 1.351 20.341 19.000 -0.016 0.000 1.302 127 A HN 1.697 nan 8.150 nan 0.000 0.409 128 A N 0.933 123.760 122.820 0.012 0.000 2.288 128 A HA 0.673 4.993 4.320 -0.000 0.000 0.320 128 A C -0.049 177.559 177.584 0.040 0.000 1.217 128 A CA -0.563 51.493 52.037 0.032 0.000 0.840 128 A CB 0.374 19.377 19.000 0.005 0.000 1.179 128 A HN 0.705 nan 8.150 nan 0.000 0.504 129 R N 1.765 122.304 120.500 0.065 0.000 2.210 129 R HA 0.436 4.776 4.340 -0.000 0.000 0.338 129 R C -1.160 175.165 176.300 0.041 0.000 1.062 129 R CA -0.131 56.001 56.100 0.054 0.000 0.902 129 R CB 0.984 31.322 30.300 0.064 0.000 1.050 129 R HN 0.465 nan 8.270 nan 0.000 0.461 130 V N 4.496 124.422 119.914 0.020 0.000 2.409 130 V HA 0.166 4.286 4.120 -0.000 0.000 0.291 130 V C 0.035 176.132 176.094 0.005 0.000 1.020 130 V CA -1.004 61.299 62.300 0.006 0.000 0.848 130 V CB 1.624 33.435 31.823 -0.020 0.000 0.990 130 V HN 0.621 nan 8.190 nan 0.000 0.430 131 Q N 2.372 122.176 119.800 0.007 0.000 2.382 131 Q HA 0.567 4.907 4.340 -0.000 0.000 0.229 131 Q C 0.445 176.443 176.000 -0.003 0.000 1.006 131 Q CA -0.252 55.554 55.803 0.005 0.000 0.916 131 Q CB 1.268 30.011 28.738 0.008 0.000 1.235 131 Q HN 0.884 nan 8.270 nan 0.000 0.512 132 A N -0.042 122.775 122.820 -0.003 0.000 2.483 132 A HA 0.426 4.746 4.320 -0.000 0.000 0.238 132 A C 1.163 178.743 177.584 -0.007 0.000 1.070 132 A CA 0.718 52.750 52.037 -0.008 0.000 0.770 132 A CB -0.455 18.540 19.000 -0.008 0.000 1.008 132 A HN 0.994 nan 8.150 nan 0.000 0.497 133 G N 0.472 109.266 108.800 -0.011 0.000 2.184 133 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.264 133 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.264 133 G C 0.114 175.010 174.900 -0.007 0.000 0.975 133 G CA 0.644 45.739 45.100 -0.008 0.000 0.642 133 G HN 0.877 nan 8.290 nan 0.000 0.536 134 E N 0.324 120.516 120.200 -0.012 0.000 2.319 134 E HA 0.360 4.710 4.350 -0.000 0.000 0.268 134 E C 0.218 176.800 176.600 -0.030 0.000 1.050 134 E CA -0.386 56.006 56.400 -0.013 0.000 0.878 134 E CB 0.521 30.214 29.700 -0.012 0.000 1.066 134 E HN 0.512 nan 8.360 nan 0.000 0.406 135 Q N 2.040 121.824 119.800 -0.027 0.000 2.349 135 Q HA 0.100 4.440 4.340 -0.000 0.000 0.254 135 Q C 0.431 176.378 176.000 -0.089 0.000 0.980 135 Q CA -0.246 55.529 55.803 -0.046 0.000 0.924 135 Q CB 1.224 29.953 28.738 -0.014 0.000 1.209 135 Q HN 0.394 nan 8.270 nan 0.000 0.445 136 L N 2.933 124.061 121.223 -0.158 0.000 2.102 136 L HA 0.227 4.567 4.340 -0.000 0.000 0.202 136 L C -0.373 176.211 176.870 -0.477 0.000 1.076 136 L CA 1.635 56.281 54.840 -0.322 0.000 0.761 136 L CB 0.380 42.217 42.059 -0.369 0.000 0.921 136 L HN 0.463 nan 8.230 nan 0.000 0.444 137 F N -1.209 118.627 119.950 -0.190 0.000 2.538 137 F HA 0.560 5.087 4.527 -0.000 0.000 0.325 137 F C -0.198 175.511 175.800 -0.151 0.000 1.066 137 F CA -0.747 57.147 58.000 -0.177 0.000 0.946 137 F CB 2.026 40.829 39.000 -0.327 0.000 1.199 137 F HN -0.406 nan 8.300 nan 0.000 0.473 138 T N 1.730 116.413 114.554 0.216 0.000 3.335 138 T HA 0.608 4.958 4.350 -0.000 0.000 0.321 138 T C -0.932 173.711 174.700 -0.095 0.000 0.960 138 T CA -0.635 61.487 62.100 0.036 0.000 1.034 138 T CB 1.186 70.017 68.868 -0.061 0.000 1.040 138 T HN 0.744 nan 8.240 nan 0.000 0.454 139 A N 2.926 125.693 122.820 -0.088 0.000 2.299 139 A HA 0.940 5.260 4.320 -0.000 0.000 0.332 139 A C -1.592 175.647 177.584 -0.574 0.000 1.131 139 A CA -0.695 51.213 52.037 -0.214 0.000 0.844 139 A CB 0.913 19.836 19.000 -0.129 0.000 1.251 139 A HN 0.794 nan 8.150 nan 0.000 0.486 140 Y N -0.360 119.875 120.300 -0.109 0.000 2.346 140 Y HA 0.516 5.066 4.550 -0.000 0.000 0.332 140 Y C 0.323 175.958 175.900 -0.443 0.000 0.985 140 Y CA -0.652 57.296 58.100 -0.254 0.000 1.112 140 Y CB 1.914 40.148 38.460 -0.375 0.000 1.170 140 Y HN 1.028 nan 8.280 nan 0.000 0.447 141 C N 0.475 119.781 119.300 0.011 0.000 3.340 141 C HA 0.640 5.100 4.460 -0.000 0.000 0.333 141 C C -1.034 174.166 174.990 0.349 0.000 1.464 141 C CA -1.085 58.037 59.018 0.174 0.000 1.337 141 C CB 1.546 29.335 27.740 0.082 0.000 1.740 141 C HN 0.778 nan 8.230 nan 0.000 0.450 142 N N 0.596 119.479 118.700 0.305 0.000 2.493 142 N HA 0.330 5.070 4.740 -0.000 0.000 0.275 142 N C 1.365 176.946 175.510 0.120 0.000 1.186 142 N CA -0.386 52.786 53.050 0.203 0.000 0.978 142 N CB 1.512 40.092 38.487 0.155 0.000 1.184 142 N HN 0.653 nan 8.380 nan 0.000 0.487 143 V N 1.269 121.234 119.914 0.085 0.000 2.278 143 V HA -0.314 3.806 4.120 -0.000 0.000 0.251 143 V C 2.238 178.347 176.094 0.026 0.000 1.062 143 V CA 2.259 64.588 62.300 0.049 0.000 1.038 143 V CB -0.863 30.983 31.823 0.038 0.000 0.646 143 V HN 0.792 nan 8.190 nan 0.000 0.447 144 E N 0.246 120.465 120.200 0.032 0.000 2.204 144 E HA -0.244 4.106 4.350 -0.000 0.000 0.195 144 E C 1.259 177.861 176.600 0.003 0.000 0.990 144 E CA 1.593 58.002 56.400 0.015 0.000 0.821 144 E CB -0.348 29.372 29.700 0.034 0.000 0.750 144 E HN 0.563 nan 8.360 nan 0.000 0.477 145 D N 0.685 121.110 120.400 0.043 0.000 2.339 145 D HA 0.147 4.786 4.640 -0.000 0.000 0.217 145 D C 1.709 177.992 176.300 -0.028 0.000 1.050 145 D CA 0.729 54.769 54.000 0.067 0.000 0.856 145 D CB 0.296 41.168 40.800 0.119 0.000 0.922 145 D HN 0.310 nan 8.370 nan 0.000 0.518 146 A N 1.222 124.011 122.820 -0.052 0.000 1.948 146 A HA -0.212 4.108 4.320 -0.000 0.000 0.220 146 A C 1.956 179.461 177.584 -0.132 0.000 1.177 146 A CA 1.264 53.255 52.037 -0.078 0.000 0.636 146 A CB -0.211 18.763 19.000 -0.044 0.000 0.815 146 A HN 0.014 nan 8.150 nan 0.000 0.449 147 E N -0.577 119.504 120.200 -0.199 0.000 2.338 147 E HA -0.119 4.231 4.350 -0.000 0.000 0.197 147 E C 1.574 178.034 176.600 -0.234 0.000 1.007 147 E CA 0.716 56.978 56.400 -0.231 0.000 0.849 147 E CB -0.329 29.210 29.700 -0.267 0.000 0.774 147 E HN 0.754 nan 8.360 nan 0.000 0.506 148 H N -0.546 118.475 119.070 -0.082 0.000 2.399 148 H HA 0.046 4.602 4.556 -0.000 0.000 0.300 148 H C 2.193 177.431 175.328 -0.151 0.000 1.048 148 H CA 0.695 56.702 56.048 -0.068 0.000 1.370 148 H CB -0.403 29.288 29.762 -0.118 0.000 1.428 148 H HN 0.010 nan 8.280 nan 0.000 0.534 149 V N 1.580 121.404 119.914 -0.150 0.000 2.515 149 V HA -0.187 3.933 4.120 -0.000 0.000 0.250 149 V C 1.869 177.635 176.094 -0.547 0.000 1.058 149 V CA 1.666 63.712 62.300 -0.425 0.000 1.064 149 V CB -0.246 31.310 31.823 -0.445 0.000 0.675 149 V HN 0.263 nan 8.190 nan 0.000 0.461 150 K N -0.378 119.847 120.400 -0.292 0.000 2.211 150 K HA -0.162 4.158 4.320 -0.000 0.000 0.203 150 K C 2.021 178.525 176.600 -0.159 0.000 1.050 150 K CA 1.425 57.607 56.287 -0.175 0.000 0.945 150 K CB -0.014 32.436 32.500 -0.083 0.000 0.732 150 K HN 0.413 nan 8.250 nan 0.000 0.451 151 E N 0.713 120.800 120.200 -0.187 0.000 2.250 151 E HA 0.029 4.379 4.350 -0.000 0.000 0.192 151 E C 1.573 177.939 176.600 -0.390 0.000 0.986 151 E CA 0.692 56.938 56.400 -0.257 0.000 0.849 151 E CB 0.097 29.670 29.700 -0.212 0.000 0.797 151 E HN 0.246 nan 8.360 nan 0.000 0.482 152 A N -0.261 122.365 122.820 -0.324 0.000 1.929 152 A HA -0.035 4.285 4.320 -0.000 0.000 0.216 152 A C 2.035 179.519 177.584 -0.166 0.000 1.176 152 A CA 0.809 52.673 52.037 -0.288 0.000 0.628 152 A CB -0.747 18.078 19.000 -0.290 0.000 0.816 152 A HN 0.381 nan 8.150 nan 0.000 0.444 153 F N -0.934 118.854 119.950 -0.270 0.000 2.259 153 F HA -0.057 4.470 4.527 -0.000 0.000 0.298 153 F C 2.624 178.176 175.800 -0.412 0.000 1.088 153 F CA 0.676 58.527 58.000 -0.250 0.000 1.358 153 F CB -0.021 38.911 39.000 -0.113 0.000 1.040 153 F HN 0.173 nan 8.300 nan 0.000 0.505 154 R N 1.082 121.382 120.500 -0.333 0.000 2.115 154 R HA -0.104 4.236 4.340 -0.000 0.000 0.230 154 R C 2.081 177.874 176.300 -0.845 0.000 1.111 154 R CA 1.018 56.603 56.100 -0.859 0.000 0.976 154 R CB -0.078 29.955 30.300 -0.445 0.000 0.870 154 R HN 0.265 nan 8.270 nan 0.000 0.445 155 R N -0.670 119.555 120.500 -0.457 0.000 2.100 155 R HA 0.059 4.399 4.340 -0.000 0.000 0.220 155 R C 2.214 178.381 176.300 -0.221 0.000 1.091 155 R CA 0.942 56.853 56.100 -0.314 0.000 0.986 155 R CB -0.072 30.067 30.300 -0.268 0.000 0.888 155 R HN 0.148 nan 8.270 nan 0.000 0.444 156 A N 1.280 123.985 122.820 -0.191 0.000 1.930 156 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 156 A C 1.910 179.522 177.584 0.046 0.000 1.175 156 A CA 1.111 53.099 52.037 -0.081 0.000 0.627 156 A CB -0.588 18.326 19.000 -0.143 0.000 0.815 156 A HN 0.526 nan 8.150 nan 0.000 0.443 157 Y N -0.472 119.840 120.300 0.020 0.000 2.571 157 Y HA 0.096 4.646 4.550 -0.000 0.000 0.294 157 Y C 1.338 177.246 175.900 0.013 0.000 1.141 157 Y CA 0.351 58.463 58.100 0.020 0.000 1.308 157 Y CB -1.034 37.431 38.460 0.009 0.000 1.002 157 Y HN 0.211 nan 8.280 nan 0.000 0.551 158 N N 0.995 119.849 118.700 0.256 0.000 2.467 158 N HA -0.025 4.715 4.740 -0.000 0.000 0.184 158 N C 0.605 176.178 175.510 0.104 0.000 1.106 158 N CA 0.500 53.668 53.050 0.196 0.000 0.892 158 N CB 0.040 38.569 38.487 0.071 0.000 0.969 158 N HN 0.543 nan 8.380 nan 0.000 0.454 159 K N 0.448 120.902 120.400 0.090 0.000 2.414 159 K HA 0.263 4.583 4.320 -0.000 0.000 0.204 159 K C 0.203 176.847 176.600 0.074 0.000 1.026 159 K CA 0.025 56.350 56.287 0.064 0.000 1.108 159 K CB 0.814 33.337 32.500 0.039 0.000 0.855 159 K HN 0.188 nan 8.250 nan 0.000 0.517 160 I N -4.021 116.605 120.570 0.092 0.000 2.828 160 I HA 0.323 4.493 4.170 -0.000 0.000 0.302 160 I C 0.930 177.082 176.117 0.058 0.000 1.101 160 I CA -0.915 60.430 61.300 0.074 0.000 1.031 160 I CB 1.988 40.036 38.000 0.080 0.000 1.231 160 I HN -0.259 nan 8.210 nan 0.000 0.427 161 T N 1.898 116.477 114.554 0.042 0.000 2.624 161 T HA -0.042 4.307 4.350 -0.000 0.000 0.268 161 T C -1.183 173.524 174.700 0.011 0.000 1.041 161 T CA 1.679 63.796 62.100 0.028 0.000 1.159 161 T CB -1.393 67.492 68.868 0.028 0.000 0.863 161 T HN 0.648 nan 8.240 nan 0.000 0.434 162 P HA 0.390 nan 4.420 nan 0.000 0.278 162 P C -0.632 176.636 177.300 -0.054 0.000 1.266 162 P CA -0.262 62.825 63.100 -0.022 0.000 0.807 162 P CB 0.873 32.561 31.700 -0.020 0.000 1.094 163 S N -0.492 115.155 115.700 -0.088 0.000 2.617 163 S HA 0.409 4.879 4.470 -0.000 0.000 0.269 163 S C 0.028 174.529 174.600 -0.165 0.000 1.292 163 S CA -0.211 57.886 58.200 -0.171 0.000 1.010 163 S CB 0.040 63.151 63.200 -0.150 0.000 0.944 163 S HN 0.525 nan 8.310 nan 0.000 0.536 164 C N 1.183 120.324 119.300 -0.265 0.000 3.080 164 C HA 0.630 5.090 4.460 -0.000 0.000 0.307 164 C C -0.109 174.812 174.990 -0.114 0.000 1.311 164 C CA -1.077 57.855 59.018 -0.143 0.000 1.533 164 C CB 1.544 29.261 27.740 -0.038 0.000 1.970 164 C HN 0.828 nan 8.230 nan 0.000 0.467 165 R N 0.717 121.197 120.500 -0.033 0.000 2.589 165 R HA 0.705 5.045 4.340 -0.000 0.000 0.293 165 R C -1.222 175.111 176.300 0.056 0.000 0.963 165 R CA -0.440 55.664 56.100 0.006 0.000 0.905 165 R CB 1.274 31.574 30.300 -0.000 0.000 1.144 165 R HN 0.608 nan 8.270 nan 0.000 0.459 166 I N 2.850 123.482 120.570 0.103 0.000 2.388 166 I HA 0.210 4.380 4.170 -0.000 0.000 0.281 166 I C -0.185 176.002 176.117 0.115 0.000 1.046 166 I CA -0.335 61.061 61.300 0.160 0.000 1.187 166 I CB 0.989 39.126 38.000 0.229 0.000 1.351 166 I HN 0.309 nan 8.210 nan 0.000 0.472 167 K N 6.101 126.558 120.400 0.094 0.000 2.235 167 K HA 0.480 4.800 4.320 -0.000 0.000 0.266 167 K C -0.953 175.695 176.600 0.079 0.000 0.980 167 K CA -0.546 55.783 56.287 0.070 0.000 0.849 167 K CB 1.681 34.209 32.500 0.045 0.000 1.098 167 K HN 0.279 nan 8.250 nan 0.000 0.445 168 V N 5.015 124.968 119.914 0.066 0.000 2.389 168 V HA 0.043 4.163 4.120 -0.000 0.000 0.264 168 V C 0.705 176.833 176.094 0.057 0.000 1.049 168 V CA -0.033 62.303 62.300 0.060 0.000 0.932 168 V CB 0.926 32.778 31.823 0.048 0.000 1.011 168 V HN 0.900 nan 8.190 nan 0.000 0.475 169 E N 3.331 123.569 120.200 0.062 0.000 2.170 169 E HA 0.098 4.448 4.350 -0.000 0.000 0.191 169 E C 0.581 177.226 176.600 0.076 0.000 0.981 169 E CA 0.759 57.199 56.400 0.068 0.000 0.830 169 E CB 0.226 29.973 29.700 0.078 0.000 0.775 169 E HN 0.560 nan 8.360 nan 0.000 0.470 170 R N -0.733 119.818 120.500 0.085 0.000 2.625 170 R HA 0.570 4.910 4.340 -0.000 0.000 0.286 170 R C -1.007 175.340 176.300 0.079 0.000 1.406 170 R CA -0.233 55.919 56.100 0.088 0.000 1.052 170 R CB 1.764 32.136 30.300 0.120 0.000 1.203 170 R HN 0.063 nan 8.270 nan 0.000 0.502 171 G N 1.881 110.717 108.800 0.060 0.000 2.802 171 G HA2 0.008 3.968 3.960 -0.000 0.000 0.273 171 G HA3 0.008 3.968 3.960 -0.000 0.000 0.273 171 G C -0.288 174.635 174.900 0.038 0.000 3.313 171 G CA -0.579 44.552 45.100 0.051 0.000 0.606 171 G HN 0.503 nan 8.290 nan 0.000 0.377 172 E N 0.608 120.829 120.200 0.035 0.000 2.349 172 E HA 0.105 4.455 4.350 -0.000 0.000 0.201 172 E C -0.144 176.469 176.600 0.023 0.000 1.087 172 E CA -0.054 56.363 56.400 0.027 0.000 1.128 172 E CB 0.724 30.439 29.700 0.026 0.000 1.188 172 E HN 0.420 nan 8.360 nan 0.000 0.445 173 E N 1.573 121.787 120.200 0.023 0.000 2.127 173 E HA 0.236 4.586 4.350 -0.000 0.000 0.262 173 E C -0.839 175.767 176.600 0.011 0.000 1.144 173 E CA -0.137 56.274 56.400 0.018 0.000 1.144 173 E CB 0.300 30.013 29.700 0.021 0.000 1.297 173 E HN 0.075 nan 8.360 nan 0.000 0.469 174 L N 0.000 121.229 121.223 0.010 0.000 2.949 174 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 174 L CA 0.000 54.843 54.840 0.005 0.000 0.813 174 L CB 0.000 42.063 42.059 0.006 0.000 0.961 174 L HN 0.000 nan 8.230 nan 0.000 0.502