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 1jah_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTEYKLVVVG APGVGKSALT IQLIQNHFVD EYDPTIEDSY RKQVVIDGET DATA SEQUENCE CLLDILDTAG QEEYSAMRDQ YMRTGEGFLC VFAINNTKSF EDIHQYREQI DATA SEQUENCE KRVKDSDDVP MVLVGNKCDL AGRTVESRQA QDLARSYGIP YIETSAKTRQ DATA SEQUENCE GVEDAFYTLV REIRQH 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.245 176.300 -0.092 0.000 1.140 1 M CA 0.000 55.269 55.300 -0.051 0.000 0.988 1 M CB 0.000 32.579 32.600 -0.035 0.000 1.302 2 T N 1.737 116.215 114.554 -0.127 0.000 2.902 2 T HA 0.242 4.596 4.350 0.006 0.000 0.301 2 T C -0.459 174.049 174.700 -0.320 0.000 1.012 2 T CA 0.017 61.956 62.100 -0.268 0.000 1.151 2 T CB -0.058 68.602 68.868 -0.347 0.000 0.946 2 T HN 0.529 nan 8.240 nan 0.000 0.542 3 E N 1.710 121.694 120.200 -0.360 0.000 2.207 3 E HA 0.408 4.762 4.350 0.006 0.000 0.270 3 E C -1.307 175.065 176.600 -0.381 0.000 0.927 3 E CA -0.815 55.432 56.400 -0.255 0.000 0.799 3 E CB 1.610 31.241 29.700 -0.116 0.000 1.172 3 E HN 0.573 nan 8.360 nan 0.000 0.404 4 Y N 0.927 121.222 120.300 -0.008 0.000 2.327 4 Y HA 0.232 4.785 4.550 0.005 0.000 0.325 4 Y C -0.161 175.726 175.900 -0.021 0.000 0.999 4 Y CA -0.855 57.236 58.100 -0.014 0.000 1.195 4 Y CB 1.536 39.994 38.460 -0.004 0.000 1.132 4 Y HN 0.146 nan 8.280 nan 0.000 0.455 5 K N 5.782 126.237 120.400 0.091 0.000 2.231 5 K HA 0.401 4.725 4.320 0.006 0.000 0.275 5 K C -0.921 175.642 176.600 -0.063 0.000 1.105 5 K CA -0.163 56.132 56.287 0.013 0.000 0.931 5 K CB 0.479 32.970 32.500 -0.015 0.000 1.296 5 K HN 0.593 nan 8.250 nan 0.000 0.446 6 L N 2.706 123.911 121.223 -0.030 0.000 2.307 6 L HA 0.493 4.837 4.340 0.006 0.000 0.282 6 L C -0.090 176.707 176.870 -0.122 0.000 1.051 6 L CA -1.212 53.574 54.840 -0.090 0.000 0.804 6 L CB 1.362 43.458 42.059 0.062 0.000 1.197 6 L HN 0.121 nan 8.230 nan 0.000 0.431 7 V N 3.241 123.003 119.914 -0.253 0.000 2.540 7 V HA 0.360 4.483 4.120 0.006 0.000 0.302 7 V C -0.073 175.997 176.094 -0.040 0.000 1.035 7 V CA -0.681 61.530 62.300 -0.148 0.000 0.873 7 V CB 2.322 34.058 31.823 -0.146 0.000 0.992 7 V HN 0.448 nan 8.190 nan 0.000 0.428 8 V N 5.899 125.802 119.914 -0.019 0.000 2.350 8 V HA 0.594 4.718 4.120 0.006 0.000 0.276 8 V C 0.016 176.096 176.094 -0.024 0.000 1.028 8 V CA -0.372 61.917 62.300 -0.019 0.000 0.860 8 V CB 1.329 33.153 31.823 0.001 0.000 0.990 8 V HN 0.757 nan 8.190 nan 0.000 0.453 9 V N 2.089 121.985 119.914 -0.029 0.000 3.074 9 V HA 1.164 5.288 4.120 0.006 0.000 0.314 9 V C 0.021 175.928 176.094 -0.312 0.000 1.117 9 V CA -0.112 62.113 62.300 -0.125 0.000 1.014 9 V CB 1.724 33.526 31.823 -0.035 0.000 1.057 9 V HN 1.356 nan 8.190 nan 0.000 0.438 10 G N 0.239 108.652 108.800 -0.646 0.000 2.350 10 G HA2 0.636 4.600 3.960 0.006 0.000 0.305 10 G HA3 0.636 4.600 3.960 0.006 0.000 0.305 10 G C -0.448 174.258 174.900 -0.323 0.000 1.479 10 G CA -0.147 44.614 45.100 -0.565 0.000 0.949 10 G HN 1.969 nan 8.290 nan 0.000 0.651 11 A N 0.612 123.424 122.820 -0.013 0.000 2.507 11 A HA 0.654 4.978 4.320 0.006 0.000 0.235 11 A C -1.936 175.711 177.584 0.104 0.000 1.070 11 A CA -0.409 51.739 52.037 0.184 0.000 0.768 11 A CB -0.446 18.691 19.000 0.228 0.000 1.011 11 A HN 0.508 nan 8.150 nan 0.000 0.502 12 P HA 0.273 nan 4.420 nan 0.000 0.264 12 P C 0.899 178.228 177.300 0.048 0.000 1.193 12 P CA 1.749 64.885 63.100 0.059 0.000 0.763 12 P CB 0.573 32.311 31.700 0.064 0.000 0.810 13 G N 1.860 110.666 108.800 0.009 0.000 2.175 13 G HA2 -0.284 3.680 3.960 0.006 0.000 0.244 13 G HA3 -0.284 3.680 3.960 0.006 0.000 0.244 13 G C 0.691 175.610 174.900 0.032 0.000 0.982 13 G CA 0.213 45.320 45.100 0.012 0.000 0.641 13 G HN 0.538 nan 8.290 nan 0.000 0.527 14 V N -2.059 117.875 119.914 0.034 0.000 3.041 14 V HA 0.525 4.649 4.120 0.006 0.000 0.260 14 V C 1.912 178.010 176.094 0.008 0.000 1.105 14 V CA 1.618 63.940 62.300 0.036 0.000 1.125 14 V CB -0.212 31.643 31.823 0.053 0.000 0.730 14 V HN 2.270 nan 8.190 nan 0.000 0.479 15 G N 0.194 108.995 108.800 0.003 0.000 2.151 15 G HA2 -0.205 3.759 3.960 0.006 0.000 0.156 15 G HA3 -0.205 3.759 3.960 0.006 0.000 0.156 15 G C 0.515 175.410 174.900 -0.008 0.000 1.017 15 G CA 0.295 45.400 45.100 0.008 0.000 0.686 15 G HN 0.465 nan 8.290 nan 0.000 0.503 16 K N 0.363 120.751 120.400 -0.020 0.000 2.020 16 K HA -0.087 4.237 4.320 0.006 0.000 0.212 16 K C 2.643 179.243 176.600 0.000 0.000 1.050 16 K CA 1.881 58.157 56.287 -0.019 0.000 0.929 16 K CB -0.257 32.227 32.500 -0.027 0.000 0.714 16 K HN 0.315 nan 8.250 nan 0.000 0.443 17 S N 0.600 116.292 115.700 -0.014 0.000 2.368 17 S HA -0.120 4.354 4.470 0.006 0.000 0.224 17 S C 2.119 176.687 174.600 -0.053 0.000 1.029 17 S CA 1.134 59.320 58.200 -0.022 0.000 0.988 17 S CB -0.239 62.942 63.200 -0.033 0.000 0.838 17 S HN 0.446 nan 8.310 nan 0.000 0.462 18 A N 1.421 124.221 122.820 -0.035 0.000 1.940 18 A HA -0.064 4.260 4.320 0.006 0.000 0.219 18 A C 2.104 179.698 177.584 0.016 0.000 1.176 18 A CA 1.218 53.250 52.037 -0.008 0.000 0.631 18 A CB -0.737 18.337 19.000 0.123 0.000 0.814 18 A HN 0.453 nan 8.150 nan 0.000 0.446 19 L N -0.918 120.326 121.223 0.035 0.000 1.994 19 L HA -0.169 4.175 4.340 0.006 0.000 0.208 19 L C 2.865 179.794 176.870 0.098 0.000 1.071 19 L CA 1.880 56.772 54.840 0.088 0.000 0.745 19 L CB -1.002 41.120 42.059 0.104 0.000 0.892 19 L HN 0.361 nan 8.230 nan 0.000 0.431 20 T N 0.130 114.719 114.554 0.059 0.000 2.684 20 T HA -0.183 4.171 4.350 0.006 0.000 0.267 20 T C 1.874 176.335 174.700 -0.399 0.000 1.036 20 T CA 1.520 63.532 62.100 -0.147 0.000 1.148 20 T CB -0.248 68.514 68.868 -0.176 0.000 0.863 20 T HN 0.186 nan 8.240 nan 0.000 0.436 21 I N 0.555 120.922 120.570 -0.339 0.000 2.353 21 I HA -0.122 4.052 4.170 0.006 0.000 0.248 21 I C 2.924 178.894 176.117 -0.246 0.000 1.119 21 I CA 0.805 61.897 61.300 -0.347 0.000 1.417 21 I CB -0.297 37.521 38.000 -0.304 0.000 1.078 21 I HN 0.128 nan 8.210 nan 0.000 0.421 22 Q N 0.405 120.099 119.800 -0.176 0.000 2.045 22 Q HA -0.260 4.084 4.340 0.006 0.000 0.206 22 Q C 2.359 178.276 176.000 -0.138 0.000 0.991 22 Q CA 1.896 57.635 55.803 -0.107 0.000 0.851 22 Q CB -0.620 28.092 28.738 -0.044 0.000 0.911 22 Q HN 0.429 nan 8.270 nan 0.000 0.418 23 L N 0.221 121.310 121.223 -0.223 0.000 2.017 23 L HA -0.174 4.170 4.340 0.006 0.000 0.208 23 L C 2.072 178.788 176.870 -0.256 0.000 1.073 23 L CA 1.463 56.117 54.840 -0.311 0.000 0.745 23 L CB -0.338 41.332 42.059 -0.648 0.000 0.894 23 L HN 0.146 nan 8.230 nan 0.000 0.432 24 I N -1.094 119.305 120.570 -0.285 0.000 2.339 24 I HA -0.117 4.056 4.170 0.006 0.000 0.245 24 I C 2.130 178.192 176.117 -0.091 0.000 1.096 24 I CA 1.200 62.379 61.300 -0.202 0.000 1.408 24 I CB -0.958 36.868 38.000 -0.289 0.000 1.092 24 I HN 0.435 nan 8.210 nan 0.000 0.423 25 Q N 0.035 119.794 119.800 -0.067 0.000 2.247 25 Q HA 0.118 4.462 4.340 0.006 0.000 0.211 25 Q C -0.442 175.627 176.000 0.115 0.000 0.861 25 Q CA -0.126 55.714 55.803 0.062 0.000 0.949 25 Q CB 0.417 29.265 28.738 0.183 0.000 1.115 25 Q HN 0.476 nan 8.270 nan 0.000 0.507 26 N N 0.965 119.687 118.700 0.037 0.000 2.727 26 N HA -0.242 4.502 4.740 0.006 0.000 0.249 26 N C -0.833 174.768 175.510 0.151 0.000 1.048 26 N CA 1.021 54.101 53.050 0.050 0.000 0.714 26 N CB -1.529 36.976 38.487 0.029 0.000 0.959 26 N HN 0.566 nan 8.380 nan 0.000 0.544 27 H N -3.119 115.950 119.070 -0.001 0.000 3.012 27 H HA 0.566 5.126 4.556 0.007 0.000 0.367 27 H C -1.382 173.996 175.328 0.082 0.000 1.211 27 H CA -1.334 54.736 56.048 0.036 0.000 1.139 27 H CB 0.793 30.561 29.762 0.011 0.000 1.838 27 H HN 0.006 nan 8.280 nan 0.000 0.550 28 F N 3.558 123.448 119.950 -0.099 0.000 2.411 28 F HA 0.382 4.913 4.527 0.006 0.000 0.355 28 F C -0.744 174.966 175.800 -0.150 0.000 1.117 28 F CA -0.938 56.970 58.000 -0.153 0.000 1.139 28 F CB 1.042 40.005 39.000 -0.061 0.000 1.120 28 F HN 0.540 nan 8.300 nan 0.000 0.493 29 V N 6.849 126.232 119.914 -0.885 0.000 2.385 29 V HA 0.217 4.341 4.120 0.006 0.000 0.269 29 V C 0.035 175.496 176.094 -1.055 0.000 1.043 29 V CA -0.036 61.818 62.300 -0.744 0.000 0.906 29 V CB 1.029 32.596 31.823 -0.427 0.000 0.995 29 V HN 0.917 nan 8.190 nan 0.000 0.467 30 D N 4.010 123.982 120.400 -0.714 0.000 2.369 30 D HA 0.168 4.812 4.640 0.006 0.000 0.211 30 D C 0.633 176.829 176.300 -0.173 0.000 1.077 30 D CA 0.105 53.827 54.000 -0.463 0.000 0.842 30 D CB 0.454 41.125 40.800 -0.215 0.000 0.947 30 D HN 0.788 nan 8.370 nan 0.000 0.509 31 E N -0.151 119.960 120.200 -0.149 0.000 2.373 31 E HA 0.073 4.427 4.350 0.006 0.000 0.263 31 E C -0.797 175.806 176.600 0.006 0.000 1.073 31 E CA -0.534 55.846 56.400 -0.033 0.000 0.894 31 E CB 0.765 30.453 29.700 -0.020 0.000 1.008 31 E HN 0.169 nan 8.360 nan 0.000 0.420 32 Y N 2.491 122.767 120.300 -0.041 0.000 2.436 32 Y HA 0.186 4.740 4.550 0.007 0.000 0.343 32 Y C -0.718 175.167 175.900 -0.024 0.000 1.008 32 Y CA -0.034 58.051 58.100 -0.024 0.000 1.241 32 Y CB 0.573 39.027 38.460 -0.011 0.000 1.153 32 Y HN 0.342 nan 8.280 nan 0.000 0.521 33 D N 7.593 127.831 120.400 -0.270 0.000 2.826 33 D HA 0.255 4.899 4.640 0.006 0.000 0.239 33 D C -2.914 173.257 176.300 -0.215 0.000 1.329 33 D CA -1.122 52.792 54.000 -0.143 0.000 0.854 33 D CB 0.535 41.296 40.800 -0.065 0.000 1.494 33 D HN 0.319 nan 8.370 nan 0.000 0.540 34 P HA 0.187 nan 4.420 nan 0.000 0.265 34 P C -0.287 176.931 177.300 -0.137 0.000 1.193 34 P CA -0.004 62.958 63.100 -0.229 0.000 0.765 34 P CB 0.713 32.299 31.700 -0.191 0.000 0.823 35 T N 2.743 117.216 114.554 -0.136 0.000 2.889 35 T HA 0.220 4.574 4.350 0.006 0.000 0.291 35 T C 1.304 175.889 174.700 -0.193 0.000 0.995 35 T CA -0.122 61.900 62.100 -0.129 0.000 1.092 35 T CB 0.834 69.636 68.868 -0.110 0.000 0.954 35 T HN 0.145 nan 8.240 nan 0.000 0.506 36 I N 1.293 121.750 120.570 -0.187 0.000 2.726 36 I HA 0.271 4.445 4.170 0.006 0.000 0.243 36 I C 0.820 176.720 176.117 -0.360 0.000 1.082 36 I CA 0.582 61.717 61.300 -0.276 0.000 1.447 36 I CB 0.275 38.201 38.000 -0.124 0.000 1.250 36 I HN 0.684 nan 8.210 nan 0.000 0.453 37 E N 0.095 120.216 120.200 -0.132 0.000 2.406 37 E HA 0.263 4.616 4.350 0.006 0.000 0.297 37 E C -1.928 174.651 176.600 -0.034 0.000 0.917 37 E CA -0.469 55.922 56.400 -0.015 0.000 0.795 37 E CB 1.045 30.831 29.700 0.143 0.000 1.285 37 E HN -0.025 nan 8.360 nan 0.000 0.400 38 D N 1.863 122.237 120.400 -0.044 0.000 2.738 38 D HA 0.405 5.049 4.640 0.006 0.000 0.237 38 D C -1.316 174.880 176.300 -0.173 0.000 1.123 38 D CA -0.474 53.445 54.000 -0.136 0.000 0.856 38 D CB 2.330 43.064 40.800 -0.111 0.000 1.552 38 D HN 0.207 nan 8.370 nan 0.000 0.480 39 S N 0.962 116.452 115.700 -0.350 0.000 2.502 39 S HA 0.634 5.108 4.470 0.006 0.000 0.304 39 S C -1.535 172.782 174.600 -0.472 0.000 1.097 39 S CA -0.523 57.532 58.200 -0.241 0.000 1.045 39 S CB 0.435 63.554 63.200 -0.134 0.000 1.019 39 S HN 0.242 nan 8.310 nan 0.000 0.481 40 Y N 2.022 122.317 120.300 -0.009 0.000 2.442 40 Y HA 0.593 5.146 4.550 0.006 0.000 0.344 40 Y C 0.258 176.149 175.900 -0.014 0.000 0.976 40 Y CA -0.962 57.128 58.100 -0.017 0.000 1.040 40 Y CB 1.626 40.066 38.460 -0.033 0.000 1.228 40 Y HN 0.426 nan 8.280 nan 0.000 0.451 41 R N 2.363 122.940 120.500 0.127 0.000 2.513 41 R HA 0.553 4.896 4.340 0.006 0.000 0.301 41 R C -1.271 175.067 176.300 0.062 0.000 0.968 41 R CA -1.013 55.130 56.100 0.072 0.000 0.872 41 R CB 2.237 32.559 30.300 0.036 0.000 1.177 41 R HN 0.533 nan 8.270 nan 0.000 0.444 42 K N 2.610 123.037 120.400 0.045 0.000 2.565 42 K HA 0.177 4.501 4.320 0.006 0.000 0.249 42 K C -1.098 175.516 176.600 0.023 0.000 0.958 42 K CA -0.571 55.732 56.287 0.027 0.000 0.806 42 K CB 1.888 34.391 32.500 0.005 0.000 1.194 42 K HN 0.537 nan 8.250 nan 0.000 0.434 43 Q N 2.533 122.343 119.800 0.018 0.000 2.286 43 Q HA 0.226 4.570 4.340 0.006 0.000 0.267 43 Q C -0.024 175.982 176.000 0.010 0.000 1.028 43 Q CA -0.391 55.421 55.803 0.014 0.000 0.901 43 Q CB 1.046 29.789 28.738 0.009 0.000 1.183 43 Q HN 0.426 nan 8.270 nan 0.000 0.392 44 V N -0.687 119.232 119.914 0.008 0.000 3.141 44 V HA 0.738 4.861 4.120 0.006 0.000 0.312 44 V C -0.629 175.449 176.094 -0.027 0.000 1.157 44 V CA -1.044 61.252 62.300 -0.007 0.000 1.041 44 V CB 2.132 33.948 31.823 -0.012 0.000 1.071 44 V HN 0.394 nan 8.190 nan 0.000 0.441 45 V N 2.314 122.198 119.914 -0.049 0.000 2.378 45 V HA 0.564 4.688 4.120 0.006 0.000 0.288 45 V C -0.446 175.559 176.094 -0.148 0.000 1.016 45 V CA -0.175 62.085 62.300 -0.066 0.000 0.840 45 V CB 1.198 32.999 31.823 -0.036 0.000 0.994 45 V HN 0.742 nan 8.190 nan 0.000 0.431 46 I N 4.020 124.475 120.570 -0.192 0.000 2.410 46 I HA 0.433 4.606 4.170 0.006 0.000 0.286 46 I C -0.201 175.810 176.117 -0.176 0.000 1.009 46 I CA -0.515 60.587 61.300 -0.330 0.000 1.111 46 I CB 1.685 39.379 38.000 -0.509 0.000 1.262 46 I HN 0.613 nan 8.210 nan 0.000 0.443 47 D N 5.447 125.769 120.400 -0.130 0.000 2.708 47 D HA -0.213 4.431 4.640 0.006 0.000 0.236 47 D C 1.149 177.424 176.300 -0.040 0.000 1.146 47 D CA 1.526 55.489 54.000 -0.062 0.000 0.662 47 D CB -0.947 39.822 40.800 -0.052 0.000 1.059 47 D HN 1.157 nan 8.370 nan 0.000 0.428 48 G N -0.003 108.772 108.800 -0.040 0.000 2.253 48 G HA2 -0.367 3.597 3.960 0.006 0.000 0.251 48 G HA3 -0.367 3.597 3.960 0.006 0.000 0.251 48 G C 0.125 175.015 174.900 -0.017 0.000 0.998 48 G CA 0.491 45.577 45.100 -0.022 0.000 0.621 48 G HN 0.608 nan 8.290 nan 0.000 0.524 49 E N 1.514 121.703 120.200 -0.018 0.000 2.229 49 E HA 0.472 4.826 4.350 0.006 0.000 0.283 49 E C -0.262 176.339 176.600 0.002 0.000 1.030 49 E CA -0.141 56.261 56.400 0.004 0.000 0.836 49 E CB 0.387 30.107 29.700 0.033 0.000 1.068 49 E HN 0.115 nan 8.360 nan 0.000 0.401 50 T N 4.656 119.213 114.554 0.005 0.000 2.761 50 T HA 0.277 4.631 4.350 0.006 0.000 0.296 50 T C -0.258 174.454 174.700 0.019 0.000 0.934 50 T CA -0.431 61.672 62.100 0.004 0.000 1.091 50 T CB -0.372 68.495 68.868 -0.002 0.000 0.896 50 T HN 0.581 nan 8.240 nan 0.000 0.515 51 C N 3.099 122.421 119.300 0.036 0.000 3.241 51 C HA 0.835 5.298 4.460 0.006 0.000 0.312 51 C C -0.841 174.185 174.990 0.059 0.000 1.350 51 C CA -1.405 57.652 59.018 0.064 0.000 1.415 51 C CB 0.262 28.139 27.740 0.227 0.000 1.770 51 C HN 0.865 nan 8.230 nan 0.000 0.466 52 L N 1.710 122.962 121.223 0.048 0.000 2.305 52 L HA 0.644 4.987 4.340 0.006 0.000 0.284 52 L C -1.033 175.898 176.870 0.101 0.000 1.013 52 L CA -0.513 54.357 54.840 0.050 0.000 0.819 52 L CB 1.075 43.142 42.059 0.014 0.000 1.227 52 L HN 0.693 nan 8.230 nan 0.000 0.417 53 L N 4.828 126.111 121.223 0.100 0.000 2.315 53 L HA 0.283 4.627 4.340 0.006 0.000 0.283 53 L C -0.234 176.686 176.870 0.083 0.000 1.089 53 L CA 0.279 55.186 54.840 0.112 0.000 0.833 53 L CB 0.557 42.656 42.059 0.067 0.000 1.170 53 L HN 0.495 nan 8.230 nan 0.000 0.442 54 D N 4.911 125.364 120.400 0.089 0.000 2.472 54 D HA 0.334 4.978 4.640 0.006 0.000 0.234 54 D C -0.571 175.776 176.300 0.078 0.000 1.088 54 D CA -0.232 53.809 54.000 0.068 0.000 0.882 54 D CB 0.329 41.154 40.800 0.042 0.000 1.037 54 D HN 0.297 nan 8.370 nan 0.000 0.520 55 I N 3.624 124.260 120.570 0.110 0.000 2.336 55 I HA 0.223 4.396 4.170 0.006 0.000 0.292 55 I C -0.334 175.867 176.117 0.140 0.000 0.991 55 I CA -0.864 60.520 61.300 0.139 0.000 1.227 55 I CB 1.907 40.011 38.000 0.172 0.000 1.366 55 I HN 0.185 nan 8.210 nan 0.000 0.466 56 L N 6.317 127.583 121.223 0.070 0.000 2.276 56 L HA 0.395 4.739 4.340 0.006 0.000 0.286 56 L C -0.829 176.048 176.870 0.012 0.000 1.024 56 L CA -0.146 54.705 54.840 0.019 0.000 0.826 56 L CB 1.194 43.219 42.059 -0.056 0.000 1.211 56 L HN 0.555 nan 8.230 nan 0.000 0.422 57 D N 3.149 123.591 120.400 0.071 0.000 2.313 57 D HA 0.319 4.963 4.640 0.006 0.000 0.239 57 D C 0.118 176.415 176.300 -0.005 0.000 1.142 57 D CA 0.028 54.071 54.000 0.072 0.000 0.847 57 D CB 1.193 42.114 40.800 0.203 0.000 1.082 57 D HN 0.624 nan 8.370 nan 0.000 0.480 58 T N 0.488 115.019 114.554 -0.038 0.000 2.923 58 T HA 0.800 5.154 4.350 0.006 0.000 0.281 58 T C 0.115 174.798 174.700 -0.029 0.000 0.995 58 T CA -0.949 61.162 62.100 0.019 0.000 0.985 58 T CB 1.414 70.288 68.868 0.009 0.000 1.114 58 T HN 0.348 nan 8.240 nan 0.000 0.548 59 A N -0.373 122.348 122.820 -0.165 0.000 2.303 59 A HA 0.704 5.027 4.320 0.006 0.000 0.317 59 A C 1.198 178.907 177.584 0.209 0.000 1.149 59 A CA -0.405 51.541 52.037 -0.150 0.000 0.822 59 A CB 0.497 19.195 19.000 -0.503 0.000 1.131 59 A HN 1.207 nan 8.150 nan 0.000 0.493 60 G N 0.130 109.028 108.800 0.164 0.000 3.020 60 G HA2 0.216 4.180 3.960 0.006 0.000 0.217 60 G HA3 0.216 4.180 3.960 0.006 0.000 0.217 60 G C 0.528 175.605 174.900 0.295 0.000 1.144 60 G CA -0.071 45.209 45.100 0.301 0.000 0.760 60 G HN 0.737 nan 8.290 nan 0.000 0.548 61 Q N -0.161 119.755 119.800 0.194 0.000 2.454 61 Q HA 0.169 4.513 4.340 0.006 0.000 0.247 61 Q C 1.051 177.157 176.000 0.176 0.000 1.028 61 Q CA -0.087 55.808 55.803 0.154 0.000 0.910 61 Q CB 1.063 29.860 28.738 0.098 0.000 1.276 61 Q HN 0.267 nan 8.270 nan 0.000 0.489 62 E N 1.254 121.525 120.200 0.117 0.000 2.268 62 E HA -0.227 4.126 4.350 0.006 0.000 0.195 62 E C 1.400 178.061 176.600 0.100 0.000 0.995 62 E CA 1.419 57.872 56.400 0.088 0.000 0.836 62 E CB 0.157 29.886 29.700 0.048 0.000 0.763 62 E HN 0.666 nan 8.360 nan 0.000 0.491 63 E N -0.492 119.778 120.200 0.118 0.000 2.108 63 E HA -0.301 4.053 4.350 0.006 0.000 0.203 63 E C 1.322 178.044 176.600 0.203 0.000 1.022 63 E CA 1.622 58.102 56.400 0.134 0.000 0.823 63 E CB -0.720 29.054 29.700 0.125 0.000 0.744 63 E HN 0.390 nan 8.360 nan 0.000 0.456 64 Y N 0.680 121.023 120.300 0.072 0.000 2.495 64 Y HA 0.311 4.865 4.550 0.007 0.000 0.293 64 Y C 1.871 177.810 175.900 0.064 0.000 1.186 64 Y CA -0.435 57.724 58.100 0.099 0.000 1.266 64 Y CB -0.182 38.377 38.460 0.165 0.000 1.101 64 Y HN 0.212 nan 8.280 nan 0.000 0.517 65 S N -0.254 115.482 115.700 0.059 0.000 2.345 65 S HA -0.125 4.348 4.470 0.006 0.000 0.219 65 S C 2.375 176.881 174.600 -0.157 0.000 1.031 65 S CA 1.254 59.423 58.200 -0.052 0.000 0.984 65 S CB -0.341 62.841 63.200 -0.030 0.000 0.874 65 S HN 0.545 nan 8.310 nan 0.000 0.451 66 A N 1.284 124.037 122.820 -0.113 0.000 1.933 66 A HA -0.029 4.295 4.320 0.006 0.000 0.218 66 A C 2.034 179.489 177.584 -0.215 0.000 1.175 66 A CA 1.846 53.805 52.037 -0.130 0.000 0.628 66 A CB -0.681 18.279 19.000 -0.066 0.000 0.814 66 A HN 0.583 nan 8.150 nan 0.000 0.444 67 M N -0.850 118.593 119.600 -0.262 0.000 2.460 67 M HA 0.080 4.564 4.480 0.006 0.000 0.263 67 M C 1.862 177.720 176.300 -0.736 0.000 1.071 67 M CA 1.152 56.229 55.300 -0.372 0.000 1.096 67 M CB -0.742 31.647 32.600 -0.352 0.000 1.408 67 M HN 0.501 nan 8.290 nan 0.000 0.463 68 R N 0.482 120.486 120.500 -0.827 0.000 2.080 68 R HA -0.070 4.273 4.340 0.006 0.000 0.222 68 R C 1.473 177.167 176.300 -1.010 0.000 1.107 68 R CA 1.167 56.484 56.100 -1.306 0.000 0.980 68 R CB -0.012 29.947 30.300 -0.569 0.000 0.879 68 R HN 0.307 nan 8.270 nan 0.000 0.439 69 D N 0.375 120.472 120.400 -0.505 0.000 2.178 69 D HA -0.220 4.424 4.640 0.006 0.000 0.201 69 D C 1.691 177.837 176.300 -0.257 0.000 0.980 69 D CA 1.086 54.902 54.000 -0.307 0.000 0.842 69 D CB -0.014 40.670 40.800 -0.193 0.000 0.948 69 D HN 0.433 nan 8.370 nan 0.000 0.472 70 Q N 0.264 119.893 119.800 -0.286 0.000 2.020 70 Q HA -0.208 4.136 4.340 0.006 0.000 0.202 70 Q C 2.254 178.225 176.000 -0.048 0.000 0.982 70 Q CA 1.389 57.106 55.803 -0.143 0.000 0.838 70 Q CB -0.110 28.559 28.738 -0.114 0.000 0.899 70 Q HN 0.478 nan 8.270 nan 0.000 0.423 71 Y N -1.726 118.566 120.300 -0.013 0.000 2.457 71 Y HA 0.159 4.712 4.550 0.005 0.000 0.292 71 Y C 1.693 177.676 175.900 0.137 0.000 1.125 71 Y CA 0.420 58.545 58.100 0.043 0.000 1.254 71 Y CB -0.507 37.974 38.460 0.036 0.000 1.012 71 Y HN 0.030 nan 8.280 nan 0.000 0.555 72 M N 1.082 120.836 119.600 0.257 0.000 2.254 72 M HA -0.053 4.431 4.480 0.006 0.000 0.265 72 M C 2.295 178.783 176.300 0.314 0.000 1.066 72 M CA 1.777 57.316 55.300 0.398 0.000 1.123 72 M CB -0.172 32.460 32.600 0.053 0.000 1.388 72 M HN 0.417 nan 8.290 nan 0.000 0.425 73 R N 0.114 120.696 120.500 0.137 0.000 2.193 73 R HA -0.022 4.321 4.340 0.006 0.000 0.213 73 R C 1.498 177.874 176.300 0.127 0.000 1.055 73 R CA 1.750 57.915 56.100 0.107 0.000 0.995 73 R CB -0.767 29.552 30.300 0.033 0.000 0.893 73 R HN 0.306 nan 8.270 nan 0.000 0.459 74 T N -3.008 111.630 114.554 0.141 0.000 3.060 74 T HA 0.258 4.611 4.350 0.006 0.000 0.249 74 T C 0.959 175.703 174.700 0.074 0.000 1.079 74 T CA -0.045 62.114 62.100 0.098 0.000 1.013 74 T CB 0.463 69.378 68.868 0.078 0.000 0.975 74 T HN 0.291 nan 8.240 nan 0.000 0.518 75 G N 0.763 109.625 108.800 0.103 0.000 2.432 75 G HA2 0.374 4.337 3.960 0.006 0.000 0.257 75 G HA3 0.374 4.337 3.960 0.006 0.000 0.257 75 G C 0.247 175.036 174.900 -0.185 0.000 1.238 75 G CA -0.523 44.475 45.100 -0.170 0.000 0.838 75 G HN 0.391 nan 8.290 nan 0.000 0.547 76 E N 0.771 120.839 120.200 -0.220 0.000 2.276 76 E HA 0.178 4.532 4.350 0.006 0.000 0.193 76 E C 1.190 177.682 176.600 -0.180 0.000 0.983 76 E CA 0.440 56.771 56.400 -0.114 0.000 0.861 76 E CB 0.608 30.297 29.700 -0.019 0.000 0.817 76 E HN 0.551 nan 8.360 nan 0.000 0.485 77 G N 0.313 108.863 108.800 -0.415 0.000 2.733 77 G HA2 0.518 4.482 3.960 0.006 0.000 0.297 77 G HA3 0.518 4.482 3.960 0.006 0.000 0.297 77 G C -1.601 172.943 174.900 -0.593 0.000 1.422 77 G CA -0.713 44.209 45.100 -0.296 0.000 0.942 77 G HN -0.051 nan 8.290 nan 0.000 0.510 78 F N 0.606 120.549 119.950 -0.011 0.000 2.529 78 F HA 0.496 5.026 4.527 0.004 0.000 0.320 78 F C 0.188 175.959 175.800 -0.049 0.000 1.118 78 F CA -0.858 57.133 58.000 -0.015 0.000 0.915 78 F CB 2.386 41.389 39.000 0.005 0.000 1.161 78 F HN 0.104 nan 8.300 nan 0.000 0.445 79 L N 3.472 124.712 121.223 0.028 0.000 2.260 79 L HA 0.324 4.668 4.340 0.006 0.000 0.289 79 L C -0.823 176.050 176.870 0.005 0.000 1.057 79 L CA -0.364 54.436 54.840 -0.066 0.000 0.811 79 L CB 0.781 42.678 42.059 -0.270 0.000 1.184 79 L HN 0.693 nan 8.230 nan 0.000 0.429 80 C N 4.576 123.907 119.300 0.053 0.000 2.203 80 C HA 0.382 4.846 4.460 0.006 0.000 0.325 80 C C 0.521 175.575 174.990 0.107 0.000 1.156 80 C CA -0.777 58.287 59.018 0.077 0.000 1.597 80 C CB 0.247 28.072 27.740 0.142 0.000 2.148 80 C HN 0.434 nan 8.230 nan 0.000 0.472 81 V N 5.425 125.358 119.914 0.030 0.000 2.439 81 V HA 0.596 4.720 4.120 0.006 0.000 0.282 81 V C -0.037 176.147 176.094 0.150 0.000 1.039 81 V CA -0.286 62.025 62.300 0.018 0.000 0.913 81 V CB 0.668 32.450 31.823 -0.069 0.000 0.983 81 V HN 0.738 nan 8.190 nan 0.000 0.460 82 F N 2.396 122.412 119.950 0.110 0.000 2.639 82 F HA 0.991 5.521 4.527 0.005 0.000 0.339 82 F C -0.017 175.849 175.800 0.110 0.000 1.071 82 F CA -1.605 56.479 58.000 0.140 0.000 0.994 82 F CB 1.471 40.626 39.000 0.259 0.000 1.341 82 F HN 0.538 nan 8.300 nan 0.000 0.498 83 A N 1.352 124.301 122.820 0.214 0.000 2.304 83 A HA 0.584 4.908 4.320 0.006 0.000 0.323 83 A C 0.432 178.140 177.584 0.206 0.000 1.195 83 A CA -0.564 51.519 52.037 0.077 0.000 0.826 83 A CB 0.249 19.308 19.000 0.099 0.000 1.184 83 A HN 1.044 nan 8.150 nan 0.000 0.496 84 I N 0.728 121.336 120.570 0.063 0.000 3.176 84 I HA -0.043 4.131 4.170 0.006 0.000 0.275 84 I C 1.066 177.245 176.117 0.105 0.000 1.298 84 I CA 1.265 62.647 61.300 0.137 0.000 1.445 84 I CB -0.361 37.666 38.000 0.045 0.000 1.075 84 I HN 0.544 nan 8.210 nan 0.000 0.482 85 N N 1.028 119.783 118.700 0.091 0.000 2.214 85 N HA 0.045 4.789 4.740 0.006 0.000 0.214 85 N C -0.467 175.099 175.510 0.093 0.000 1.132 85 N CA -0.144 52.949 53.050 0.071 0.000 0.856 85 N CB -0.423 38.093 38.487 0.049 0.000 1.020 85 N HN 0.648 nan 8.380 nan 0.000 0.509 86 N N -0.341 118.443 118.700 0.141 0.000 2.581 86 N HA 0.156 4.900 4.740 0.006 0.000 0.279 86 N C -0.395 175.228 175.510 0.188 0.000 1.124 86 N CA -0.109 53.032 53.050 0.151 0.000 0.833 86 N CB 1.083 39.666 38.487 0.161 0.000 1.338 86 N HN -0.173 nan 8.380 nan 0.000 0.533 87 T N 1.646 116.284 114.554 0.139 0.000 2.857 87 T HA -0.105 4.248 4.350 0.006 0.000 0.266 87 T C 1.763 176.562 174.700 0.164 0.000 1.048 87 T CA 0.909 63.098 62.100 0.149 0.000 1.139 87 T CB 0.018 68.944 68.868 0.096 0.000 0.874 87 T HN 0.482 nan 8.240 nan 0.000 0.455 88 K N 1.395 121.872 120.400 0.128 0.000 2.097 88 K HA -0.135 4.188 4.320 0.006 0.000 0.206 88 K C 2.531 179.215 176.600 0.139 0.000 1.049 88 K CA 1.703 58.055 56.287 0.109 0.000 0.933 88 K CB -0.201 32.354 32.500 0.093 0.000 0.717 88 K HN 0.437 nan 8.250 nan 0.000 0.442 89 S N 0.080 115.895 115.700 0.191 0.000 2.402 89 S HA -0.161 4.313 4.470 0.006 0.000 0.229 89 S C 1.881 176.640 174.600 0.265 0.000 1.021 89 S CA 0.748 59.095 58.200 0.246 0.000 0.974 89 S CB -0.595 62.773 63.200 0.281 0.000 0.800 89 S HN 0.413 nan 8.310 nan 0.000 0.484 90 F N 2.810 122.767 119.950 0.013 0.000 2.113 90 F HA 0.087 4.617 4.527 0.006 0.000 0.297 90 F C 2.244 177.944 175.800 -0.166 0.000 1.103 90 F CA 1.583 59.386 58.000 -0.328 0.000 1.248 90 F CB -0.643 38.051 39.000 -0.511 0.000 0.999 90 F HN 0.240 nan 8.300 nan 0.000 0.475 91 E N -0.292 119.803 120.200 -0.175 0.000 2.153 91 E HA -0.204 4.149 4.350 0.006 0.000 0.194 91 E C 1.692 178.238 176.600 -0.089 0.000 0.988 91 E CA 1.180 57.452 56.400 -0.213 0.000 0.811 91 E CB -0.247 29.410 29.700 -0.070 0.000 0.746 91 E HN 0.418 nan 8.360 nan 0.000 0.466 92 D N 0.741 121.158 120.400 0.029 0.000 2.263 92 D HA -0.125 4.519 4.640 0.006 0.000 0.208 92 D C 1.803 178.228 176.300 0.208 0.000 0.971 92 D CA 0.513 54.587 54.000 0.123 0.000 0.867 92 D CB -0.024 40.923 40.800 0.245 0.000 0.929 92 D HN 0.137 nan 8.370 nan 0.000 0.492 93 I N 0.693 121.363 120.570 0.166 0.000 2.248 93 I HA -0.287 3.887 4.170 0.006 0.000 0.248 93 I C 2.254 178.485 176.117 0.191 0.000 1.107 93 I CA 1.311 62.745 61.300 0.224 0.000 1.373 93 I CB -1.144 36.923 38.000 0.111 0.000 1.055 93 I HN 0.153 nan 8.210 nan 0.000 0.418 94 H N 0.981 120.071 119.070 0.033 0.000 2.387 94 H HA -0.197 4.363 4.556 0.005 0.000 0.299 94 H C 2.218 177.527 175.328 -0.031 0.000 1.090 94 H CA 1.852 57.920 56.048 0.035 0.000 1.332 94 H CB 0.160 29.919 29.762 -0.005 0.000 1.386 94 H HN 0.277 nan 8.280 nan 0.000 0.516 95 Q N -0.728 119.070 119.800 -0.002 0.000 2.084 95 Q HA -0.138 4.206 4.340 0.006 0.000 0.202 95 Q C 1.870 177.714 176.000 -0.260 0.000 0.978 95 Q CA 1.871 57.578 55.803 -0.160 0.000 0.844 95 Q CB -0.346 28.258 28.738 -0.222 0.000 0.898 95 Q HN 0.605 nan 8.270 nan 0.000 0.426 96 Y N -0.096 120.166 120.300 -0.064 0.000 2.200 96 Y HA -0.153 4.400 4.550 0.005 0.000 0.290 96 Y C 2.461 178.253 175.900 -0.179 0.000 1.137 96 Y CA 1.420 59.474 58.100 -0.078 0.000 1.163 96 Y CB -0.203 38.253 38.460 -0.006 0.000 0.988 96 Y HN 0.036 nan 8.280 nan 0.000 0.518 97 R N 0.734 121.185 120.500 -0.082 0.000 2.083 97 R HA -0.159 4.185 4.340 0.006 0.000 0.237 97 R C 1.827 177.930 176.300 -0.328 0.000 1.137 97 R CA 1.884 57.817 56.100 -0.277 0.000 0.951 97 R CB -0.175 29.833 30.300 -0.486 0.000 0.851 97 R HN 0.147 nan 8.270 nan 0.000 0.434 98 E N 0.457 120.443 120.200 -0.357 0.000 2.204 98 E HA -0.218 4.136 4.350 0.006 0.000 0.194 98 E C 1.805 178.273 176.600 -0.221 0.000 0.989 98 E CA 1.012 57.226 56.400 -0.311 0.000 0.824 98 E CB -0.178 29.316 29.700 -0.343 0.000 0.756 98 E HN 0.598 nan 8.360 nan 0.000 0.477 99 Q N 0.483 120.160 119.800 -0.205 0.000 2.079 99 Q HA -0.087 4.257 4.340 0.006 0.000 0.200 99 Q C 2.244 178.127 176.000 -0.195 0.000 0.974 99 Q CA 0.856 56.553 55.803 -0.177 0.000 0.840 99 Q CB -0.012 28.628 28.738 -0.162 0.000 0.898 99 Q HN 0.248 nan 8.270 nan 0.000 0.430 100 I N 0.554 120.972 120.570 -0.253 0.000 2.286 100 I HA -0.279 3.895 4.170 0.006 0.000 0.248 100 I C 2.180 178.132 176.117 -0.275 0.000 1.115 100 I CA 1.215 62.293 61.300 -0.369 0.000 1.392 100 I CB -0.133 37.480 38.000 -0.645 0.000 1.065 100 I HN 0.125 nan 8.210 nan 0.000 0.418 101 K N 0.248 120.510 120.400 -0.231 0.000 2.097 101 K HA -0.138 4.185 4.320 0.006 0.000 0.205 101 K C 2.286 178.814 176.600 -0.120 0.000 1.050 101 K CA 0.886 57.075 56.287 -0.163 0.000 0.938 101 K CB -0.123 32.280 32.500 -0.163 0.000 0.718 101 K HN 0.183 nan 8.250 nan 0.000 0.442 102 R N 0.914 121.337 120.500 -0.128 0.000 2.070 102 R HA -0.136 4.207 4.340 0.006 0.000 0.233 102 R C 2.292 178.542 176.300 -0.084 0.000 1.137 102 R CA 1.945 57.986 56.100 -0.098 0.000 0.945 102 R CB -0.238 29.999 30.300 -0.105 0.000 0.845 102 R HN 0.200 nan 8.270 nan 0.000 0.430 103 V N -0.997 118.858 119.914 -0.099 0.000 2.548 103 V HA -0.039 4.085 4.120 0.006 0.000 0.249 103 V C 1.528 177.595 176.094 -0.046 0.000 1.055 103 V CA 1.335 63.589 62.300 -0.076 0.000 1.065 103 V CB -0.290 31.478 31.823 -0.091 0.000 0.681 103 V HN 0.118 nan 8.190 nan 0.000 0.462 104 K N -0.507 119.861 120.400 -0.054 0.000 2.426 104 K HA 0.068 4.392 4.320 0.006 0.000 0.193 104 K C 0.416 177.012 176.600 -0.006 0.000 1.028 104 K CA 0.584 56.863 56.287 -0.013 0.000 1.047 104 K CB -0.501 31.993 32.500 -0.010 0.000 0.821 104 K HN 0.548 nan 8.250 nan 0.000 0.513 105 D N 0.811 121.197 120.400 -0.024 0.000 2.723 105 D HA -0.141 4.502 4.640 0.006 0.000 0.236 105 D C -0.848 175.450 176.300 -0.002 0.000 1.138 105 D CA 0.881 54.872 54.000 -0.014 0.000 0.676 105 D CB -1.190 39.608 40.800 -0.003 0.000 1.069 105 D HN 0.130 nan 8.370 nan 0.000 0.430 106 S N -0.777 114.916 115.700 -0.012 0.000 2.543 106 S HA 0.301 4.775 4.470 0.006 0.000 0.271 106 S C 0.216 174.810 174.600 -0.011 0.000 1.148 106 S CA -0.694 57.512 58.200 0.009 0.000 0.914 106 S CB 1.617 64.843 63.200 0.043 0.000 1.096 106 S HN -0.106 nan 8.310 nan 0.000 0.471 107 D N 1.645 122.047 120.400 0.004 0.000 2.289 107 D HA 0.147 4.791 4.640 0.006 0.000 0.207 107 D C -0.483 175.819 176.300 0.004 0.000 0.966 107 D CA 0.968 54.963 54.000 -0.007 0.000 0.868 107 D CB 0.185 40.990 40.800 0.007 0.000 0.943 107 D HN 0.531 nan 8.370 nan 0.000 0.514 108 D N 0.543 120.971 120.400 0.047 0.000 2.473 108 D HA 0.238 4.882 4.640 0.006 0.000 0.253 108 D C -0.589 175.784 176.300 0.121 0.000 1.233 108 D CA -0.297 53.753 54.000 0.083 0.000 0.908 108 D CB 2.622 43.492 40.800 0.117 0.000 1.170 108 D HN -0.238 nan 8.370 nan 0.000 0.558 109 V N 2.776 122.720 119.914 0.048 0.000 2.628 109 V HA 0.378 4.502 4.120 0.006 0.000 0.306 109 V C -2.201 173.921 176.094 0.048 0.000 1.045 109 V CA -1.978 60.335 62.300 0.022 0.000 0.905 109 V CB 2.045 33.889 31.823 0.034 0.000 0.997 109 V HN 0.273 nan 8.190 nan 0.000 0.436 110 P HA 0.253 nan 4.420 nan 0.000 0.262 110 P C -0.639 176.740 177.300 0.130 0.000 1.199 110 P CA 0.480 63.605 63.100 0.042 0.000 0.763 110 P CB 0.220 31.902 31.700 -0.031 0.000 0.790 111 M N 2.673 122.341 119.600 0.113 0.000 2.413 111 M HA 0.374 4.858 4.480 0.006 0.000 0.287 111 M C -1.696 174.665 176.300 0.103 0.000 1.186 111 M CA -0.792 54.587 55.300 0.133 0.000 0.927 111 M CB 2.389 35.054 32.600 0.110 0.000 1.715 111 M HN -0.097 nan 8.290 nan 0.000 0.478 112 V N 3.680 123.646 119.914 0.087 0.000 2.656 112 V HA 0.503 4.627 4.120 0.006 0.000 0.307 112 V C -1.052 175.117 176.094 0.126 0.000 1.051 112 V CA -0.858 61.492 62.300 0.082 0.000 0.893 112 V CB 1.987 33.811 31.823 0.001 0.000 0.999 112 V HN 0.717 nan 8.190 nan 0.000 0.426 113 L N 6.046 127.404 121.223 0.224 0.000 2.265 113 L HA 0.597 4.941 4.340 0.006 0.000 0.288 113 L C -0.452 176.603 176.870 0.310 0.000 1.058 113 L CA 0.369 55.422 54.840 0.355 0.000 0.809 113 L CB 1.273 43.641 42.059 0.515 0.000 1.179 113 L HN 0.464 nan 8.230 nan 0.000 0.429 114 V N 5.056 125.072 119.914 0.171 0.000 2.378 114 V HA 0.564 4.687 4.120 0.006 0.000 0.288 114 V C 0.586 176.483 176.094 -0.329 0.000 1.016 114 V CA -0.487 61.750 62.300 -0.105 0.000 0.840 114 V CB 1.349 33.069 31.823 -0.172 0.000 0.994 114 V HN 0.889 nan 8.190 nan 0.000 0.431 115 G N 3.224 111.738 108.800 -0.476 0.000 2.404 115 G HA2 0.380 4.344 3.960 0.006 0.000 0.316 115 G HA3 0.380 4.344 3.960 0.006 0.000 0.316 115 G C -0.325 174.260 174.900 -0.524 0.000 1.074 115 G CA -0.280 44.271 45.100 -0.915 0.000 0.989 115 G HN 0.603 nan 8.290 nan 0.000 0.430 116 N N 1.232 119.653 118.700 -0.465 0.000 2.458 116 N HA 0.316 5.060 4.740 0.006 0.000 0.271 116 N C 0.616 176.020 175.510 -0.177 0.000 1.210 116 N CA -0.544 52.354 53.050 -0.253 0.000 0.978 116 N CB 0.564 38.945 38.487 -0.178 0.000 1.206 116 N HN 0.511 nan 8.380 nan 0.000 0.536 117 K N -0.441 119.882 120.400 -0.130 0.000 3.251 117 K HA -0.170 4.153 4.320 0.006 0.000 0.282 117 K C 0.711 177.255 176.600 -0.094 0.000 1.201 117 K CA 0.774 57.003 56.287 -0.096 0.000 0.827 117 K CB -2.638 29.833 32.500 -0.048 0.000 1.286 117 K HN 0.699 nan 8.250 nan 0.000 0.503 118 C N -0.611 118.620 119.300 -0.115 0.000 2.511 118 C HA -0.013 4.451 4.460 0.006 0.000 0.277 118 C C 2.021 176.962 174.990 -0.083 0.000 1.451 118 C CA 0.571 59.533 59.018 -0.094 0.000 1.735 118 C CB -0.541 27.133 27.740 -0.110 0.000 1.704 118 C HN 0.569 nan 8.230 nan 0.000 0.571 119 D N 1.266 121.606 120.400 -0.099 0.000 2.269 119 D HA -0.044 4.600 4.640 0.006 0.000 0.208 119 D C 0.768 177.028 176.300 -0.067 0.000 0.963 119 D CA 0.397 54.341 54.000 -0.093 0.000 0.864 119 D CB -0.290 40.431 40.800 -0.131 0.000 0.936 119 D HN 0.538 nan 8.370 nan 0.000 0.505 120 L N 0.829 122.019 121.223 -0.055 0.000 2.380 120 L HA 0.249 4.593 4.340 0.006 0.000 0.273 120 L C 1.654 178.512 176.870 -0.021 0.000 1.138 120 L CA -0.427 54.394 54.840 -0.032 0.000 0.832 120 L CB 1.472 43.520 42.059 -0.018 0.000 1.124 120 L HN -0.052 nan 8.230 nan 0.000 0.454 121 A N 2.980 125.791 122.820 -0.015 0.000 1.970 121 A HA 0.026 4.350 4.320 0.006 0.000 0.216 121 A C 1.454 179.035 177.584 -0.004 0.000 1.170 121 A CA 0.986 53.017 52.037 -0.011 0.000 0.645 121 A CB -0.434 18.561 19.000 -0.009 0.000 0.816 121 A HN 0.841 nan 8.150 nan 0.000 0.447 122 G N 0.599 109.400 108.800 0.002 0.000 3.101 122 G HA2 0.371 4.334 3.960 0.006 0.000 0.272 122 G HA3 0.371 4.334 3.960 0.006 0.000 0.272 122 G C 0.192 175.099 174.900 0.012 0.000 0.801 122 G CA -0.475 44.629 45.100 0.007 0.000 1.978 122 G HN 0.544 nan 8.290 nan 0.000 0.591 123 R N 0.687 121.191 120.500 0.007 0.000 2.390 123 R HA 0.319 4.663 4.340 0.006 0.000 0.291 123 R C 0.982 177.288 176.300 0.009 0.000 1.070 123 R CA 0.288 56.395 56.100 0.011 0.000 1.014 123 R CB 0.748 31.051 30.300 0.005 0.000 1.007 123 R HN 0.248 nan 8.270 nan 0.000 0.466 124 T N -0.480 114.084 114.554 0.016 0.000 2.975 124 T HA 0.164 4.517 4.350 0.006 0.000 0.257 124 T C 0.167 174.851 174.700 -0.026 0.000 1.003 124 T CA -0.207 61.896 62.100 0.006 0.000 0.932 124 T CB 0.495 69.378 68.868 0.025 0.000 1.087 124 T HN 0.222 nan 8.240 nan 0.000 0.512 125 V N 3.141 123.029 119.914 -0.043 0.000 2.328 125 V HA 0.412 4.535 4.120 0.006 0.000 0.278 125 V C -0.190 175.823 176.094 -0.136 0.000 1.021 125 V CA -1.065 61.132 62.300 -0.171 0.000 0.838 125 V CB 1.300 32.965 31.823 -0.263 0.000 0.999 125 V HN 0.321 nan 8.190 nan 0.000 0.447 126 E N 2.486 122.594 120.200 -0.154 0.000 2.392 126 E HA 0.057 4.411 4.350 0.006 0.000 0.264 126 E C 1.421 177.951 176.600 -0.117 0.000 1.024 126 E CA 0.367 56.707 56.400 -0.100 0.000 0.903 126 E CB 1.374 31.025 29.700 -0.082 0.000 0.963 126 E HN 0.814 nan 8.360 nan 0.000 0.432 127 S N 3.225 118.913 115.700 -0.021 0.000 2.442 127 S HA -0.221 4.253 4.470 0.006 0.000 0.236 127 S C 1.750 176.318 174.600 -0.053 0.000 1.007 127 S CA 1.187 59.414 58.200 0.046 0.000 0.965 127 S CB 0.021 63.313 63.200 0.153 0.000 0.773 127 S HN 0.475 nan 8.310 nan 0.000 0.504 128 R N 1.728 122.191 120.500 -0.062 0.000 2.090 128 R HA -0.055 4.288 4.340 0.006 0.000 0.228 128 R C 2.690 178.923 176.300 -0.112 0.000 1.110 128 R CA 1.600 57.661 56.100 -0.066 0.000 0.973 128 R CB -0.319 29.956 30.300 -0.042 0.000 0.869 128 R HN 0.843 nan 8.270 nan 0.000 0.440 129 Q N -1.281 118.427 119.800 -0.153 0.000 2.245 129 Q HA 0.072 4.415 4.340 0.006 0.000 0.201 129 Q C 1.733 177.636 176.000 -0.162 0.000 0.955 129 Q CA 1.050 56.769 55.803 -0.141 0.000 0.870 129 Q CB 0.016 28.677 28.738 -0.129 0.000 0.945 129 Q HN 0.283 nan 8.270 nan 0.000 0.461 130 A N 1.079 123.667 122.820 -0.387 0.000 1.970 130 A HA -0.135 4.189 4.320 0.006 0.000 0.216 130 A C 2.047 179.300 177.584 -0.552 0.000 1.170 130 A CA 1.177 52.924 52.037 -0.483 0.000 0.645 130 A CB -0.321 18.206 19.000 -0.788 0.000 0.816 130 A HN 0.426 nan 8.150 nan 0.000 0.447 131 Q N -0.404 119.120 119.800 -0.460 0.000 2.123 131 Q HA -0.151 4.193 4.340 0.006 0.000 0.199 131 Q C 1.114 177.049 176.000 -0.109 0.000 0.966 131 Q CA 1.416 57.091 55.803 -0.214 0.000 0.845 131 Q CB 0.003 28.712 28.738 -0.048 0.000 0.907 131 Q HN 0.596 nan 8.270 nan 0.000 0.439 132 D N 0.258 120.594 120.400 -0.108 0.000 2.144 132 D HA -0.147 4.497 4.640 0.006 0.000 0.200 132 D C 1.793 178.014 176.300 -0.130 0.000 0.978 132 D CA 0.535 54.484 54.000 -0.085 0.000 0.833 132 D CB -0.126 40.632 40.800 -0.069 0.000 0.961 132 D HN 0.152 nan 8.370 nan 0.000 0.470 133 L N 1.347 122.470 121.223 -0.167 0.000 1.989 133 L HA -0.133 4.211 4.340 0.006 0.000 0.211 133 L C 2.196 178.826 176.870 -0.401 0.000 1.071 133 L CA 2.002 56.640 54.840 -0.336 0.000 0.749 133 L CB -0.953 40.944 42.059 -0.271 0.000 0.890 133 L HN -0.007 nan 8.230 nan 0.000 0.431 134 A N -0.645 122.071 122.820 -0.173 0.000 1.908 134 A HA -0.251 4.073 4.320 0.006 0.000 0.218 134 A C 2.537 180.146 177.584 0.042 0.000 1.181 134 A CA 1.823 53.867 52.037 0.012 0.000 0.627 134 A CB -0.706 18.372 19.000 0.130 0.000 0.818 134 A HN 0.485 nan 8.150 nan 0.000 0.445 135 R N 0.263 120.762 120.500 -0.001 0.000 2.096 135 R HA -0.126 4.218 4.340 0.006 0.000 0.235 135 R C 2.482 178.797 176.300 0.024 0.000 1.127 135 R CA 1.906 58.021 56.100 0.025 0.000 0.968 135 R CB -0.394 29.911 30.300 0.008 0.000 0.861 135 R HN 0.653 nan 8.270 nan 0.000 0.440 136 S N -0.621 115.053 115.700 -0.042 0.000 2.453 136 S HA -0.100 4.374 4.470 0.006 0.000 0.231 136 S C 1.478 176.154 174.600 0.127 0.000 1.005 136 S CA 0.550 58.741 58.200 -0.016 0.000 0.949 136 S CB -0.236 62.900 63.200 -0.107 0.000 0.774 136 S HN 0.345 nan 8.310 nan 0.000 0.510 137 Y N 1.708 122.031 120.300 0.038 0.000 2.523 137 Y HA 0.357 4.908 4.550 0.003 0.000 0.279 137 Y C 2.070 177.998 175.900 0.046 0.000 1.139 137 Y CA -0.803 57.320 58.100 0.040 0.000 1.296 137 Y CB -0.873 37.614 38.460 0.046 0.000 1.045 137 Y HN 0.423 nan 8.280 nan 0.000 0.538 138 G N 1.576 110.497 108.800 0.201 0.000 2.221 138 G HA2 -0.277 3.687 3.960 0.006 0.000 0.265 138 G HA3 -0.277 3.687 3.960 0.006 0.000 0.265 138 G C 0.201 175.188 174.900 0.145 0.000 1.041 138 G CA 0.603 45.787 45.100 0.140 0.000 0.807 138 G HN 0.490 nan 8.290 nan 0.000 0.502 139 I N -3.325 117.352 120.570 0.179 0.000 2.892 139 I HA 0.832 5.005 4.170 0.006 0.000 0.306 139 I C -2.476 173.742 176.117 0.168 0.000 1.078 139 I CA -3.403 57.998 61.300 0.169 0.000 1.032 139 I CB 2.015 40.133 38.000 0.197 0.000 1.229 139 I HN -0.126 nan 8.210 nan 0.000 0.435 140 P HA 0.146 nan 4.420 nan 0.000 0.271 140 P C -1.645 175.786 177.300 0.220 0.000 1.218 140 P CA 0.251 63.439 63.100 0.147 0.000 0.780 140 P CB 0.214 31.968 31.700 0.091 0.000 0.901 141 Y N 2.940 123.285 120.300 0.075 0.000 2.352 141 Y HA 0.638 5.191 4.550 0.005 0.000 0.339 141 Y C -0.956 174.967 175.900 0.038 0.000 0.992 141 Y CA -1.000 57.150 58.100 0.084 0.000 1.100 141 Y CB 0.858 39.382 38.460 0.106 0.000 1.192 141 Y HN 0.216 nan 8.280 nan 0.000 0.458 142 I N 5.946 126.210 120.570 -0.511 0.000 2.534 142 I HA 0.272 4.446 4.170 0.006 0.000 0.288 142 I C -0.887 174.822 176.117 -0.679 0.000 1.077 142 I CA -0.823 60.167 61.300 -0.516 0.000 1.051 142 I CB 2.124 39.975 38.000 -0.249 0.000 1.234 142 I HN 0.551 nan 8.210 nan 0.000 0.425 143 E N 4.469 124.304 120.200 -0.609 0.000 2.227 143 E HA 0.428 4.782 4.350 0.006 0.000 0.282 143 E C -0.512 175.919 176.600 -0.281 0.000 1.015 143 E CA -0.291 55.840 56.400 -0.447 0.000 0.823 143 E CB 1.949 31.458 29.700 -0.319 0.000 1.081 143 E HN 0.652 nan 8.360 nan 0.000 0.396 144 T N -0.720 113.684 114.554 -0.249 0.000 2.906 144 T HA 0.502 4.856 4.350 0.006 0.000 0.295 144 T C -0.473 174.127 174.700 -0.167 0.000 1.075 144 T CA -0.902 61.084 62.100 -0.189 0.000 1.005 144 T CB 1.859 70.621 68.868 -0.177 0.000 1.136 144 T HN 0.205 nan 8.240 nan 0.000 0.498 145 S N -0.013 115.597 115.700 -0.150 0.000 2.659 145 S HA 0.603 5.077 4.470 0.006 0.000 0.312 145 S C 1.131 175.631 174.600 -0.166 0.000 1.114 145 S CA -0.220 57.881 58.200 -0.165 0.000 1.063 145 S CB 0.786 63.879 63.200 -0.178 0.000 0.996 145 S HN 1.133 nan 8.310 nan 0.000 0.478 146 A N 4.874 127.604 122.820 -0.150 0.000 2.067 146 A HA 0.019 4.343 4.320 0.006 0.000 0.219 146 A C 1.950 179.350 177.584 -0.307 0.000 1.158 146 A CA 1.491 53.474 52.037 -0.091 0.000 0.661 146 A CB -0.374 18.684 19.000 0.095 0.000 0.801 146 A HN 0.840 nan 8.150 nan 0.000 0.452 147 K N -0.159 119.828 120.400 -0.687 0.000 2.001 147 K HA -0.127 4.197 4.320 0.006 0.000 0.208 147 K C 1.964 178.295 176.600 -0.448 0.000 1.048 147 K CA 1.958 57.609 56.287 -1.060 0.000 0.932 147 K CB -0.266 31.669 32.500 -0.941 0.000 0.715 147 K HN 0.520 nan 8.250 nan 0.000 0.437 148 T N -2.478 111.903 114.554 -0.288 0.000 3.081 148 T HA 0.136 4.489 4.350 0.006 0.000 0.250 148 T C 0.820 175.447 174.700 -0.122 0.000 1.100 148 T CA 0.200 62.200 62.100 -0.168 0.000 1.038 148 T CB 0.021 68.806 68.868 -0.139 0.000 0.962 148 T HN 0.431 nan 8.240 nan 0.000 0.516 149 R N 0.257 120.680 120.500 -0.128 0.000 3.989 149 R HA -0.180 4.164 4.340 0.006 0.000 0.377 149 R C 0.040 176.284 176.300 -0.095 0.000 1.158 149 R CA 0.831 56.875 56.100 -0.093 0.000 1.035 149 R CB -1.926 28.333 30.300 -0.067 0.000 1.557 149 R HN 0.796 nan 8.270 nan 0.000 0.551 150 Q N -0.153 119.584 119.800 -0.106 0.000 2.289 150 Q HA 0.252 4.596 4.340 0.006 0.000 0.273 150 Q C 1.171 177.104 176.000 -0.113 0.000 1.029 150 Q CA 1.331 57.072 55.803 -0.103 0.000 0.896 150 Q CB 0.631 29.307 28.738 -0.105 0.000 1.182 150 Q HN 0.384 nan 8.270 nan 0.000 0.385 151 G N 2.402 111.135 108.800 -0.111 0.000 2.184 151 G HA2 -0.314 3.650 3.960 0.006 0.000 0.264 151 G HA3 -0.314 3.650 3.960 0.006 0.000 0.264 151 G C 0.591 175.421 174.900 -0.116 0.000 0.975 151 G CA 0.345 45.371 45.100 -0.124 0.000 0.642 151 G HN 0.566 nan 8.290 nan 0.000 0.536 152 V N 0.514 120.373 119.914 -0.092 0.000 2.237 152 V HA -0.154 3.970 4.120 0.006 0.000 0.245 152 V C 2.594 178.683 176.094 -0.008 0.000 1.046 152 V CA 2.818 65.106 62.300 -0.020 0.000 1.007 152 V CB -0.528 31.284 31.823 -0.019 0.000 0.638 152 V HN 0.604 nan 8.190 nan 0.000 0.445 153 E N -0.312 119.768 120.200 -0.201 0.000 2.106 153 E HA -0.251 4.102 4.350 0.006 0.000 0.192 153 E C 2.013 178.299 176.600 -0.523 0.000 0.984 153 E CA 1.263 57.336 56.400 -0.545 0.000 0.806 153 E CB -0.246 29.033 29.700 -0.701 0.000 0.750 153 E HN 0.542 nan 8.360 nan 0.000 0.458 154 D N 0.695 120.938 120.400 -0.262 0.000 2.116 154 D HA -0.165 4.479 4.640 0.006 0.000 0.193 154 D C 1.889 178.139 176.300 -0.084 0.000 0.998 154 D CA 1.541 55.461 54.000 -0.133 0.000 0.836 154 D CB -0.080 40.657 40.800 -0.105 0.000 0.951 154 D HN 0.147 nan 8.370 nan 0.000 0.449 155 A N -0.692 122.064 122.820 -0.107 0.000 1.873 155 A HA -0.105 4.219 4.320 0.006 0.000 0.215 155 A C 2.263 179.763 177.584 -0.141 0.000 1.186 155 A CA 1.073 53.017 52.037 -0.154 0.000 0.616 155 A CB -1.072 17.778 19.000 -0.250 0.000 0.823 155 A HN 0.278 nan 8.150 nan 0.000 0.442 156 F N -1.656 118.233 119.950 -0.101 0.000 2.146 156 F HA -0.121 4.410 4.527 0.007 0.000 0.298 156 F C 2.292 178.165 175.800 0.122 0.000 1.096 156 F CA 1.267 59.255 58.000 -0.019 0.000 1.275 156 F CB -0.442 38.538 39.000 -0.032 0.000 1.008 156 F HN 0.239 nan 8.300 nan 0.000 0.480 157 Y N 0.099 120.457 120.300 0.097 0.000 2.263 157 Y HA -0.130 4.423 4.550 0.005 0.000 0.292 157 Y C 2.672 178.551 175.900 -0.034 0.000 1.130 157 Y CA 0.964 59.067 58.100 0.005 0.000 1.179 157 Y CB -1.772 36.688 38.460 0.000 0.000 0.998 157 Y HN -0.002 nan 8.280 nan 0.000 0.532 158 T N 1.027 115.665 114.554 0.141 0.000 2.720 158 T HA -0.203 4.151 4.350 0.006 0.000 0.268 158 T C 2.087 176.800 174.700 0.021 0.000 1.037 158 T CA 1.480 63.613 62.100 0.055 0.000 1.144 158 T CB -0.696 68.186 68.868 0.022 0.000 0.864 158 T HN 0.158 nan 8.240 nan 0.000 0.444 159 L N 1.288 122.516 121.223 0.008 0.000 2.046 159 L HA -0.040 4.304 4.340 0.006 0.000 0.208 159 L C 2.445 179.278 176.870 -0.062 0.000 1.077 159 L CA 1.459 56.287 54.840 -0.021 0.000 0.747 159 L CB -0.791 41.241 42.059 -0.045 0.000 0.896 159 L HN 0.090 nan 8.230 nan 0.000 0.432 160 V N 0.058 119.908 119.914 -0.106 0.000 2.332 160 V HA -0.295 3.829 4.120 0.006 0.000 0.248 160 V C 2.690 178.625 176.094 -0.264 0.000 1.055 160 V CA 2.127 64.225 62.300 -0.337 0.000 1.038 160 V CB -0.726 30.837 31.823 -0.434 0.000 0.651 160 V HN 0.474 nan 8.190 nan 0.000 0.450 161 R N -0.380 120.048 120.500 -0.121 0.000 2.148 161 R HA -0.102 4.242 4.340 0.006 0.000 0.227 161 R C 2.239 178.536 176.300 -0.005 0.000 1.103 161 R CA 0.947 57.014 56.100 -0.054 0.000 0.983 161 R CB -0.239 30.052 30.300 -0.015 0.000 0.874 161 R HN 0.533 nan 8.270 nan 0.000 0.451 162 E N 1.012 121.214 120.200 0.003 0.000 2.072 162 E HA -0.117 4.236 4.350 0.006 0.000 0.191 162 E C 2.096 178.738 176.600 0.070 0.000 0.985 162 E CA 0.912 57.339 56.400 0.045 0.000 0.801 162 E CB -0.107 29.620 29.700 0.046 0.000 0.750 162 E HN 0.346 nan 8.360 nan 0.000 0.452 163 I N 0.968 121.555 120.570 0.029 0.000 2.208 163 I HA -0.283 3.891 4.170 0.006 0.000 0.245 163 I C 2.508 178.713 176.117 0.146 0.000 1.097 163 I CA 1.155 62.499 61.300 0.073 0.000 1.363 163 I CB -0.213 37.828 38.000 0.068 0.000 1.051 163 I HN -0.006 nan 8.210 nan 0.000 0.413 164 R N 0.341 120.901 120.500 0.099 0.000 2.148 164 R HA -0.138 4.206 4.340 0.006 0.000 0.227 164 R C 1.758 178.123 176.300 0.108 0.000 1.103 164 R CA 0.984 57.158 56.100 0.124 0.000 0.983 164 R CB -0.192 30.152 30.300 0.074 0.000 0.874 164 R HN 0.527 nan 8.270 nan 0.000 0.451 165 Q N -0.879 118.983 119.800 0.103 0.000 2.319 165 Q HA 0.052 4.395 4.340 0.006 0.000 0.202 165 Q C 0.505 176.569 176.000 0.106 0.000 0.896 165 Q CA -0.158 55.697 55.803 0.087 0.000 0.942 165 Q CB 0.427 29.206 28.738 0.067 0.000 1.083 165 Q HN 0.349 nan 8.270 nan 0.000 0.510 166 H N 0.000 119.100 119.070 0.051 0.000 2.539 166 H HA 0.000 4.564 4.556 0.013 0.000 0.296 166 H CA 0.000 56.079 56.048 0.051 0.000 1.023 166 H CB 0.000 29.799 29.762 0.063 0.000 1.292 166 H HN 0.000 nan 8.280 nan 0.000 0.496