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 1ha7_1_J DATA FIRST_RESID 1 DATA SEQUENCE MFDAFTKVVS QADTRGEMLS TAQIDALSQM VAESNKRLDA VNRITSNAST DATA SEQUENCE IVSNAARSLF AEQPQLIAPG GXXXAYTSRR MAACLRDMEI ILRYVTYAVF DATA SEQUENCE AGDASVLEDR CLNGLRETYL ALGTPGSSVA VGVGKMKEAA LAIVNDPAGI DATA SEQUENCE TPGDCSALAS EIASYFDRAC AAVS 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 0.000 176.042 176.300 -0.430 0.000 1.140 1 M CA 0.000 55.111 55.300 -0.315 0.000 0.988 1 M CB 0.000 32.528 32.600 -0.120 0.000 1.302 2 F N 1.385 121.347 119.950 0.021 0.000 2.561 2 F HA 0.640 5.168 4.527 0.000 0.000 0.321 2 F C -0.162 175.656 175.800 0.030 0.000 1.065 2 F CA -0.230 57.788 58.000 0.029 0.000 0.934 2 F CB 1.700 40.715 39.000 0.024 0.000 1.215 2 F HN 0.670 nan 8.300 nan 0.000 0.471 3 D N 0.310 120.862 120.400 0.253 0.000 2.449 3 D HA 0.550 5.190 4.640 0.000 0.000 0.250 3 D C 0.753 177.096 176.300 0.072 0.000 1.050 3 D CA -0.642 53.443 54.000 0.142 0.000 1.024 3 D CB 0.927 41.819 40.800 0.153 0.000 1.218 3 D HN 0.530 nan 8.370 nan 0.000 0.566 4 A N -0.523 122.241 122.820 -0.093 0.000 1.958 4 A HA -0.171 4.149 4.320 0.000 0.000 0.221 4 A C 1.749 179.194 177.584 -0.232 0.000 1.178 4 A CA 1.374 53.269 52.037 -0.236 0.000 0.642 4 A CB -1.108 17.623 19.000 -0.448 0.000 0.816 4 A HN 0.536 nan 8.150 nan 0.000 0.453 5 F N 0.472 120.436 119.950 0.024 0.000 2.074 5 F HA -0.087 4.440 4.527 -0.001 0.000 0.293 5 F C 2.969 178.789 175.800 0.034 0.000 1.116 5 F CA 1.795 59.806 58.000 0.019 0.000 1.212 5 F CB -1.240 37.770 39.000 0.016 0.000 0.998 5 F HN 0.316 nan 8.300 nan 0.000 0.471 6 T N -1.756 112.970 114.554 0.288 0.000 3.007 6 T HA -0.155 4.195 4.350 0.000 0.000 0.270 6 T C 1.818 176.614 174.700 0.160 0.000 1.107 6 T CA 1.207 63.457 62.100 0.250 0.000 1.118 6 T CB -0.264 68.797 68.868 0.322 0.000 0.889 6 T HN 0.027 nan 8.240 nan 0.000 0.506 7 K N 1.433 121.857 120.400 0.040 0.000 2.025 7 K HA 0.071 4.391 4.320 0.000 0.000 0.207 7 K C 2.059 178.523 176.600 -0.227 0.000 1.049 7 K CA 1.349 57.472 56.287 -0.273 0.000 0.933 7 K CB -0.915 31.481 32.500 -0.174 0.000 0.714 7 K HN 0.296 nan 8.250 nan 0.000 0.438 8 V N 0.210 120.073 119.914 -0.085 0.000 2.548 8 V HA -0.148 3.972 4.120 0.000 0.000 0.249 8 V C 2.241 178.318 176.094 -0.028 0.000 1.055 8 V CA 1.295 63.561 62.300 -0.056 0.000 1.065 8 V CB -0.123 31.692 31.823 -0.013 0.000 0.681 8 V HN 0.120 nan 8.190 nan 0.000 0.462 9 V N 1.150 121.072 119.914 0.014 0.000 2.295 9 V HA -0.244 3.876 4.120 0.000 0.000 0.246 9 V C 2.762 178.864 176.094 0.014 0.000 1.049 9 V CA 2.399 64.720 62.300 0.036 0.000 1.024 9 V CB -0.790 31.081 31.823 0.081 0.000 0.648 9 V HN 0.781 nan 8.190 nan 0.000 0.447 10 S N -0.077 115.619 115.700 -0.006 0.000 2.383 10 S HA -0.323 4.147 4.470 0.000 0.000 0.229 10 S C 1.874 176.444 174.600 -0.050 0.000 1.030 10 S CA 1.809 60.005 58.200 -0.006 0.000 1.002 10 S CB -0.543 62.633 63.200 -0.040 0.000 0.829 10 S HN 0.718 nan 8.310 nan 0.000 0.467 11 Q N 1.215 120.956 119.800 -0.099 0.000 2.119 11 Q HA 0.129 4.469 4.340 0.000 0.000 0.201 11 Q C 2.618 178.598 176.000 -0.035 0.000 0.972 11 Q CA 1.290 57.048 55.803 -0.075 0.000 0.847 11 Q CB -0.505 28.178 28.738 -0.092 0.000 0.903 11 Q HN 0.770 nan 8.270 nan 0.000 0.433 12 A N 1.130 123.936 122.820 -0.024 0.000 1.969 12 A HA -0.213 4.108 4.320 0.000 0.000 0.218 12 A C 1.644 179.228 177.584 0.001 0.000 1.169 12 A CA 1.722 53.755 52.037 -0.007 0.000 0.635 12 A CB -0.408 18.592 19.000 0.001 0.000 0.810 12 A HN 0.333 nan 8.150 nan 0.000 0.445 13 D N -1.196 119.209 120.400 0.007 0.000 2.224 13 D HA -0.071 4.569 4.640 0.000 0.000 0.205 13 D C 1.781 178.089 176.300 0.013 0.000 0.965 13 D CA 1.610 55.619 54.000 0.015 0.000 0.852 13 D CB -0.043 40.774 40.800 0.029 0.000 0.947 13 D HN 0.324 nan 8.370 nan 0.000 0.494 14 T N -0.553 114.006 114.554 0.008 0.000 2.867 14 T HA -0.037 4.313 4.350 0.000 0.000 0.268 14 T C 1.684 176.386 174.700 0.004 0.000 1.057 14 T CA 0.771 62.875 62.100 0.007 0.000 1.136 14 T CB -0.017 68.852 68.868 0.001 0.000 0.874 14 T HN 0.200 nan 8.240 nan 0.000 0.466 15 R N 0.266 120.766 120.500 0.000 0.000 2.300 15 R HA 0.276 4.616 4.340 0.000 0.000 0.199 15 R C 1.570 177.871 176.300 0.003 0.000 0.920 15 R CA 0.372 56.472 56.100 -0.000 0.000 1.046 15 R CB 0.268 30.566 30.300 -0.003 0.000 0.984 15 R HN 0.368 nan 8.270 nan 0.000 0.493 16 G N 2.197 111.000 108.800 0.005 0.000 2.221 16 G HA2 -0.299 3.661 3.960 0.000 0.000 0.265 16 G HA3 -0.299 3.661 3.960 0.000 0.000 0.265 16 G C -0.400 174.503 174.900 0.005 0.000 1.041 16 G CA 0.409 45.513 45.100 0.006 0.000 0.807 16 G HN 0.423 nan 8.290 nan 0.000 0.502 17 E N -0.879 119.323 120.200 0.004 0.000 2.299 17 E HA 0.675 5.025 4.350 0.000 0.000 0.265 17 E C 0.364 176.968 176.600 0.006 0.000 0.911 17 E CA -1.099 55.303 56.400 0.004 0.000 0.789 17 E CB 1.189 30.890 29.700 0.002 0.000 1.246 17 E HN 0.278 nan 8.360 nan 0.000 0.427 18 M N 1.769 121.372 119.600 0.006 0.000 2.314 18 M HA 0.287 4.767 4.480 0.000 0.000 0.342 18 M C -0.148 176.157 176.300 0.008 0.000 1.171 18 M CA -0.612 54.693 55.300 0.007 0.000 1.098 18 M CB 0.658 33.262 32.600 0.006 0.000 1.559 18 M HN 0.272 nan 8.290 nan 0.000 0.459 19 L N 1.762 122.992 121.223 0.011 0.000 2.529 19 L HA 0.008 4.348 4.340 0.000 0.000 0.287 19 L C 0.862 177.738 176.870 0.010 0.000 1.241 19 L CA -0.108 54.740 54.840 0.013 0.000 0.857 19 L CB 0.001 42.073 42.059 0.022 0.000 1.113 19 L HN 0.832 nan 8.230 nan 0.000 0.504 20 S N 0.577 116.282 115.700 0.008 0.000 2.632 20 S HA 0.167 4.637 4.470 0.000 0.000 0.267 20 S C 1.056 175.661 174.600 0.008 0.000 1.276 20 S CA -0.461 57.743 58.200 0.006 0.000 0.998 20 S CB 1.489 64.690 63.200 0.003 0.000 0.953 20 S HN 0.630 nan 8.310 nan 0.000 0.547 21 T N 1.805 116.363 114.554 0.007 0.000 2.699 21 T HA -0.131 4.219 4.350 0.000 0.000 0.268 21 T C 2.153 176.858 174.700 0.008 0.000 1.036 21 T CA 1.833 63.938 62.100 0.008 0.000 1.147 21 T CB -1.016 67.855 68.868 0.006 0.000 0.862 21 T HN 0.819 nan 8.240 nan 0.000 0.446 22 A N 1.409 124.232 122.820 0.005 0.000 1.865 22 A HA -0.220 4.100 4.320 0.000 0.000 0.217 22 A C 2.289 179.876 177.584 0.005 0.000 1.191 22 A CA 1.894 53.933 52.037 0.004 0.000 0.623 22 A CB -0.855 18.145 19.000 0.000 0.000 0.826 22 A HN 0.566 nan 8.150 nan 0.000 0.444 23 Q N -0.623 119.180 119.800 0.005 0.000 2.112 23 Q HA -0.165 4.175 4.340 0.000 0.000 0.206 23 Q C 2.057 178.069 176.000 0.020 0.000 0.987 23 Q CA 1.741 57.549 55.803 0.007 0.000 0.858 23 Q CB -0.365 28.377 28.738 0.007 0.000 0.905 23 Q HN 0.759 nan 8.270 nan 0.000 0.420 24 I N 0.671 121.256 120.570 0.026 0.000 2.252 24 I HA -0.244 3.926 4.170 0.000 0.000 0.245 24 I C 1.511 177.651 176.117 0.038 0.000 1.102 24 I CA 0.871 62.195 61.300 0.041 0.000 1.385 24 I CB -0.237 37.782 38.000 0.033 0.000 1.064 24 I HN 0.164 nan 8.210 nan 0.000 0.414 25 D N 1.223 121.637 120.400 0.023 0.000 2.144 25 D HA -0.132 4.508 4.640 0.000 0.000 0.199 25 D C 2.265 178.574 176.300 0.015 0.000 0.984 25 D CA 1.469 55.480 54.000 0.019 0.000 0.834 25 D CB -0.143 40.663 40.800 0.011 0.000 0.955 25 D HN 0.313 nan 8.370 nan 0.000 0.465 26 A N 0.675 123.500 122.820 0.008 0.000 1.940 26 A HA -0.139 4.181 4.320 0.000 0.000 0.219 26 A C 2.374 179.954 177.584 -0.007 0.000 1.176 26 A CA 0.944 52.978 52.037 -0.004 0.000 0.631 26 A CB -0.723 18.270 19.000 -0.012 0.000 0.814 26 A HN 0.217 nan 8.150 nan 0.000 0.446 27 L N -0.917 120.313 121.223 0.013 0.000 2.109 27 L HA -0.112 4.229 4.340 0.000 0.000 0.207 27 L C 2.793 179.699 176.870 0.060 0.000 1.086 27 L CA 1.261 56.116 54.840 0.025 0.000 0.760 27 L CB -0.367 41.763 42.059 0.119 0.000 0.910 27 L HN 0.311 nan 8.230 nan 0.000 0.437 28 S N -0.612 115.126 115.700 0.064 0.000 2.399 28 S HA -0.245 4.225 4.470 0.000 0.000 0.231 28 S C 1.835 176.455 174.600 0.034 0.000 1.022 28 S CA 1.250 59.486 58.200 0.060 0.000 0.983 28 S CB -0.121 63.104 63.200 0.042 0.000 0.803 28 S HN 0.358 nan 8.310 nan 0.000 0.480 29 Q N 1.993 121.802 119.800 0.015 0.000 2.050 29 Q HA -0.091 4.249 4.340 0.000 0.000 0.202 29 Q C 2.095 178.090 176.000 -0.008 0.000 0.980 29 Q CA 2.005 57.809 55.803 0.002 0.000 0.840 29 Q CB -0.545 28.190 28.738 -0.006 0.000 0.898 29 Q HN 0.733 nan 8.270 nan 0.000 0.424 30 M N -1.828 117.756 119.600 -0.026 0.000 2.175 30 M HA -0.055 4.425 4.480 0.000 0.000 0.264 30 M C 1.656 177.938 176.300 -0.030 0.000 1.063 30 M CA 1.686 56.954 55.300 -0.052 0.000 1.119 30 M CB -0.384 32.144 32.600 -0.119 0.000 1.377 30 M HN 0.005 nan 8.290 nan 0.000 0.415 31 V N 1.617 121.538 119.914 0.013 0.000 2.490 31 V HA -0.216 3.904 4.120 0.000 0.000 0.250 31 V C 2.915 179.028 176.094 0.031 0.000 1.061 31 V CA 1.950 64.284 62.300 0.058 0.000 1.064 31 V CB -1.366 30.528 31.823 0.118 0.000 0.670 31 V HN 0.726 nan 8.190 nan 0.000 0.461 32 A N -0.830 122.002 122.820 0.020 0.000 2.119 32 A HA -0.073 4.247 4.320 0.000 0.000 0.217 32 A C 1.950 179.538 177.584 0.007 0.000 1.153 32 A CA 0.989 53.035 52.037 0.014 0.000 0.692 32 A CB -0.154 18.853 19.000 0.012 0.000 0.799 32 A HN 0.553 nan 8.150 nan 0.000 0.458 33 E N 0.047 120.247 120.200 -0.000 0.000 2.481 33 E HA -0.012 4.338 4.350 0.000 0.000 0.198 33 E C 1.803 178.399 176.600 -0.005 0.000 1.027 33 E CA 0.738 57.136 56.400 -0.003 0.000 0.900 33 E CB -0.026 29.669 29.700 -0.009 0.000 0.993 33 E HN 0.726 nan 8.360 nan 0.000 0.482 34 S N 1.178 116.873 115.700 -0.008 0.000 2.402 34 S HA -0.229 4.241 4.470 0.000 0.000 0.233 34 S C 1.675 176.272 174.600 -0.006 0.000 1.030 34 S CA 1.393 59.583 58.200 -0.017 0.000 1.003 34 S CB -0.537 62.655 63.200 -0.013 0.000 0.813 34 S HN 0.294 nan 8.310 nan 0.000 0.477 35 N N 1.817 120.521 118.700 0.006 0.000 2.069 35 N HA -0.105 4.635 4.740 0.000 0.000 0.191 35 N C 1.844 177.366 175.510 0.020 0.000 1.031 35 N CA 1.533 54.592 53.050 0.015 0.000 0.852 35 N CB -0.198 38.299 38.487 0.016 0.000 1.018 35 N HN 0.526 nan 8.380 nan 0.000 0.423 36 K N 0.892 121.302 120.400 0.017 0.000 2.057 36 K HA -0.152 4.168 4.320 0.000 0.000 0.207 36 K C 2.121 178.740 176.600 0.031 0.000 1.049 36 K CA 0.826 57.126 56.287 0.023 0.000 0.931 36 K CB -0.131 32.379 32.500 0.017 0.000 0.714 36 K HN 0.161 nan 8.250 nan 0.000 0.440 37 R N 1.366 121.879 120.500 0.022 0.000 2.083 37 R HA -0.110 4.230 4.340 0.000 0.000 0.237 37 R C 2.150 178.483 176.300 0.055 0.000 1.137 37 R CA 1.289 57.407 56.100 0.030 0.000 0.951 37 R CB -0.220 30.075 30.300 -0.009 0.000 0.851 37 R HN 0.149 nan 8.270 nan 0.000 0.434 38 L N 0.344 121.594 121.223 0.045 0.000 2.217 38 L HA -0.136 4.204 4.340 0.000 0.000 0.211 38 L C 1.849 178.773 176.870 0.090 0.000 1.107 38 L CA 0.829 55.721 54.840 0.086 0.000 0.783 38 L CB -0.414 41.687 42.059 0.069 0.000 0.919 38 L HN 0.237 nan 8.230 nan 0.000 0.442 39 D N 0.494 120.933 120.400 0.065 0.000 2.123 39 D HA -0.111 4.529 4.640 0.000 0.000 0.200 39 D C 2.267 178.608 176.300 0.069 0.000 0.976 39 D CA 1.445 55.481 54.000 0.059 0.000 0.831 39 D CB 0.151 40.978 40.800 0.045 0.000 0.974 39 D HN 0.269 nan 8.370 nan 0.000 0.469 40 A N 0.861 123.726 122.820 0.074 0.000 1.908 40 A HA -0.160 4.160 4.320 0.000 0.000 0.218 40 A C 2.568 180.213 177.584 0.101 0.000 1.181 40 A CA 1.322 53.411 52.037 0.086 0.000 0.627 40 A CB -0.812 18.243 19.000 0.092 0.000 0.818 40 A HN 0.136 nan 8.150 nan 0.000 0.445 41 V N 0.980 120.966 119.914 0.120 0.000 2.261 41 V HA -0.307 3.813 4.120 0.000 0.000 0.246 41 V C 2.485 178.638 176.094 0.098 0.000 1.047 41 V CA 2.277 64.659 62.300 0.136 0.000 1.015 41 V CB -0.999 30.957 31.823 0.223 0.000 0.642 41 V HN 0.812 nan 8.190 nan 0.000 0.446 42 N N -0.043 118.712 118.700 0.092 0.000 2.084 42 N HA -0.219 4.521 4.740 0.000 0.000 0.190 42 N C 2.123 177.665 175.510 0.053 0.000 1.030 42 N CA 1.460 54.550 53.050 0.066 0.000 0.849 42 N CB -0.016 38.509 38.487 0.063 0.000 1.012 42 N HN 0.425 nan 8.380 nan 0.000 0.423 43 R N 0.295 120.829 120.500 0.057 0.000 2.081 43 R HA -0.035 4.306 4.340 0.000 0.000 0.235 43 R C 2.379 178.710 176.300 0.052 0.000 1.131 43 R CA 1.169 57.299 56.100 0.049 0.000 0.960 43 R CB -0.194 30.136 30.300 0.050 0.000 0.856 43 R HN 0.351 nan 8.270 nan 0.000 0.436 44 I N -0.119 120.490 120.570 0.066 0.000 2.202 44 I HA -0.230 3.940 4.170 0.000 0.000 0.242 44 I C 2.149 178.295 176.117 0.048 0.000 1.091 44 I CA 1.281 62.625 61.300 0.073 0.000 1.368 44 I CB -0.432 37.629 38.000 0.102 0.000 1.058 44 I HN 0.155 nan 8.210 nan 0.000 0.410 45 T N 0.260 114.836 114.554 0.037 0.000 2.684 45 T HA -0.177 4.173 4.350 0.000 0.000 0.267 45 T C 2.011 176.720 174.700 0.014 0.000 1.036 45 T CA 1.950 64.059 62.100 0.014 0.000 1.148 45 T CB -0.226 68.648 68.868 0.011 0.000 0.863 45 T HN 0.266 nan 8.240 nan 0.000 0.436 46 S N 1.541 117.254 115.700 0.022 0.000 2.469 46 S HA -0.032 4.438 4.470 0.000 0.000 0.238 46 S C 1.233 175.844 174.600 0.017 0.000 0.998 46 S CA 0.787 58.998 58.200 0.018 0.000 0.957 46 S CB -0.247 62.966 63.200 0.022 0.000 0.764 46 S HN 0.539 nan 8.310 nan 0.000 0.514 47 N N 0.228 118.941 118.700 0.022 0.000 2.282 47 N HA 0.430 5.170 4.740 0.000 0.000 0.240 47 N C 1.077 176.600 175.510 0.021 0.000 1.182 47 N CA 0.325 53.388 53.050 0.020 0.000 0.874 47 N CB 0.380 38.881 38.487 0.023 0.000 1.126 47 N HN 0.236 nan 8.380 nan 0.000 0.516 48 A N 0.195 123.025 122.820 0.017 0.000 1.883 48 A HA -0.179 4.141 4.320 0.000 0.000 0.217 48 A C 2.200 179.792 177.584 0.013 0.000 1.186 48 A CA 1.846 53.892 52.037 0.015 0.000 0.624 48 A CB -0.678 18.321 19.000 -0.002 0.000 0.822 48 A HN 0.277 nan 8.150 nan 0.000 0.444 49 S N -0.711 114.995 115.700 0.009 0.000 2.382 49 S HA -0.131 4.339 4.470 0.000 0.000 0.228 49 S C 2.045 176.652 174.600 0.011 0.000 1.027 49 S CA 1.781 59.987 58.200 0.010 0.000 0.991 49 S CB -0.529 62.677 63.200 0.009 0.000 0.823 49 S HN 0.713 nan 8.310 nan 0.000 0.469 50 T N 2.509 117.069 114.554 0.010 0.000 2.737 50 T HA 0.076 4.426 4.350 0.000 0.000 0.265 50 T C 1.752 176.454 174.700 0.003 0.000 1.038 50 T CA 0.977 63.081 62.100 0.007 0.000 1.144 50 T CB -0.363 68.509 68.868 0.007 0.000 0.866 50 T HN 0.307 nan 8.240 nan 0.000 0.434 51 I N 0.820 121.395 120.570 0.008 0.000 2.208 51 I HA -0.166 4.004 4.170 0.000 0.000 0.245 51 I C 2.441 178.557 176.117 -0.001 0.000 1.097 51 I CA 1.016 62.319 61.300 0.006 0.000 1.363 51 I CB -0.474 37.545 38.000 0.031 0.000 1.051 51 I HN 0.102 nan 8.210 nan 0.000 0.413 52 V N 0.887 120.806 119.914 0.009 0.000 2.270 52 V HA -0.249 3.871 4.120 0.000 0.000 0.245 52 V C 2.660 178.747 176.094 -0.011 0.000 1.043 52 V CA 2.205 64.507 62.300 0.004 0.000 1.014 52 V CB -0.787 31.047 31.823 0.018 0.000 0.645 52 V HN 0.580 nan 8.190 nan 0.000 0.447 53 S N 0.708 116.409 115.700 0.002 0.000 2.368 53 S HA -0.265 4.205 4.470 0.000 0.000 0.225 53 S C 1.695 176.288 174.600 -0.013 0.000 1.030 53 S CA 2.086 60.292 58.200 0.009 0.000 0.999 53 S CB -1.003 62.211 63.200 0.022 0.000 0.844 53 S HN 0.729 nan 8.310 nan 0.000 0.459 54 N N 2.164 120.851 118.700 -0.021 0.000 2.188 54 N HA 0.059 4.799 4.740 0.000 0.000 0.184 54 N C 2.068 177.536 175.510 -0.070 0.000 1.018 54 N CA 0.905 53.935 53.050 -0.034 0.000 0.858 54 N CB -0.383 38.087 38.487 -0.028 0.000 0.989 54 N HN 0.583 nan 8.380 nan 0.000 0.426 55 A N 1.359 124.129 122.820 -0.083 0.000 1.898 55 A HA 0.021 4.341 4.320 0.000 0.000 0.216 55 A C 2.348 179.802 177.584 -0.216 0.000 1.181 55 A CA 1.586 53.550 52.037 -0.122 0.000 0.620 55 A CB -0.750 18.192 19.000 -0.096 0.000 0.819 55 A HN 0.333 nan 8.150 nan 0.000 0.442 56 A N -0.171 122.504 122.820 -0.241 0.000 1.858 56 A HA -0.162 4.158 4.320 0.000 0.000 0.216 56 A C 2.258 179.432 177.584 -0.683 0.000 1.190 56 A CA 1.788 53.514 52.037 -0.519 0.000 0.617 56 A CB -0.556 18.294 19.000 -0.250 0.000 0.827 56 A HN 0.543 nan 8.150 nan 0.000 0.443 57 R N -0.522 119.852 120.500 -0.211 0.000 2.105 57 R HA -0.131 4.209 4.340 0.000 0.000 0.239 57 R C 2.407 178.664 176.300 -0.072 0.000 1.135 57 R CA 1.802 57.892 56.100 -0.017 0.000 0.967 57 R CB -0.322 30.004 30.300 0.045 0.000 0.861 57 R HN 0.492 nan 8.270 nan 0.000 0.442 58 S N 0.140 115.762 115.700 -0.130 0.000 2.368 58 S HA -0.102 4.368 4.470 0.000 0.000 0.224 58 S C 1.817 176.338 174.600 -0.133 0.000 1.029 58 S CA 0.986 59.128 58.200 -0.098 0.000 0.988 58 S CB -0.247 62.898 63.200 -0.092 0.000 0.838 58 S HN 0.365 nan 8.310 nan 0.000 0.462 59 L N 1.115 122.175 121.223 -0.272 0.000 1.989 59 L HA -0.001 4.340 4.340 0.000 0.000 0.211 59 L C 1.861 178.643 176.870 -0.146 0.000 1.071 59 L CA 2.108 56.781 54.840 -0.280 0.000 0.749 59 L CB -1.173 40.609 42.059 -0.462 0.000 0.890 59 L HN 0.324 nan 8.230 nan 0.000 0.431 60 F N 0.288 120.236 119.950 -0.003 0.000 2.134 60 F HA -0.098 4.428 4.527 -0.000 0.000 0.299 60 F C 2.612 178.412 175.800 0.000 0.000 1.097 60 F CA 0.956 58.957 58.000 0.001 0.000 1.264 60 F CB -1.824 37.181 39.000 0.008 0.000 1.001 60 F HN 0.216 nan 8.300 nan 0.000 0.479 61 A N -0.433 122.484 122.820 0.163 0.000 1.933 61 A HA -0.220 4.100 4.320 0.000 0.000 0.218 61 A C 2.226 179.844 177.584 0.056 0.000 1.175 61 A CA 1.826 53.917 52.037 0.091 0.000 0.628 61 A CB -0.833 18.199 19.000 0.054 0.000 0.814 61 A HN 0.443 nan 8.150 nan 0.000 0.444 62 E N -0.670 119.551 120.200 0.035 0.000 2.158 62 E HA -0.074 4.276 4.350 0.000 0.000 0.191 62 E C 0.442 177.059 176.600 0.029 0.000 0.982 62 E CA 0.611 57.020 56.400 0.015 0.000 0.823 62 E CB 0.055 29.747 29.700 -0.013 0.000 0.766 62 E HN 0.694 nan 8.360 nan 0.000 0.468 63 Q N 0.366 120.201 119.800 0.059 0.000 2.965 63 Q HA 0.157 4.497 4.340 0.000 0.000 0.288 63 Q C -2.123 173.937 176.000 0.100 0.000 0.974 63 Q CA -1.589 54.254 55.803 0.067 0.000 0.849 63 Q CB 1.594 30.369 28.738 0.062 0.000 1.280 63 Q HN 0.191 nan 8.270 nan 0.000 0.441 64 P HA -0.277 nan 4.420 nan 0.000 0.218 64 P C 1.172 178.493 177.300 0.035 0.000 1.146 64 P CA 1.391 64.526 63.100 0.058 0.000 0.813 64 P CB 0.328 32.047 31.700 0.033 0.000 0.778 65 Q N 0.011 119.828 119.800 0.029 0.000 2.364 65 Q HA -0.074 4.266 4.340 0.000 0.000 0.207 65 Q C 2.141 178.153 176.000 0.020 0.000 0.970 65 Q CA 0.975 56.784 55.803 0.011 0.000 0.888 65 Q CB -1.418 27.324 28.738 0.007 0.000 0.951 65 Q HN 0.321 nan 8.270 nan 0.000 0.469 66 L N 0.762 122.019 121.223 0.057 0.000 2.093 66 L HA -0.049 4.291 4.340 0.000 0.000 0.208 66 L C 2.449 179.325 176.870 0.010 0.000 1.085 66 L CA 1.291 56.174 54.840 0.073 0.000 0.755 66 L CB -0.335 41.839 42.059 0.193 0.000 0.904 66 L HN 0.284 nan 8.230 nan 0.000 0.435 67 I N -3.546 117.002 120.570 -0.035 0.000 3.854 67 I HA 0.291 4.461 4.170 0.000 0.000 0.312 67 I C 1.304 177.415 176.117 -0.009 0.000 1.273 67 I CA -0.346 60.901 61.300 -0.089 0.000 1.298 67 I CB -0.221 37.637 38.000 -0.236 0.000 1.071 67 I HN -0.055 nan 8.210 nan 0.000 0.428 68 A N 2.558 125.351 122.820 -0.045 0.000 2.507 68 A HA 0.318 4.638 4.320 0.000 0.000 0.235 68 A C -2.241 175.174 177.584 -0.281 0.000 1.070 68 A CA -0.720 51.247 52.037 -0.116 0.000 0.768 68 A CB -0.880 18.065 19.000 -0.093 0.000 1.011 68 A HN 0.145 nan 8.150 nan 0.000 0.502 69 P HA 0.217 nan 4.420 nan 0.000 0.262 69 P C 1.053 178.013 177.300 -0.567 0.000 1.182 69 P CA 2.033 64.446 63.100 -1.146 0.000 0.761 69 P CB 0.527 31.759 31.700 -0.781 0.000 0.795 70 G N 1.854 110.396 108.800 -0.430 0.000 2.241 70 G HA2 -0.183 3.777 3.960 0.000 0.000 0.244 70 G HA3 -0.183 3.777 3.960 0.000 0.000 0.244 70 G C 0.713 175.610 174.900 -0.004 0.000 0.998 70 G CA -0.104 44.939 45.100 -0.094 0.000 0.621 70 G HN 0.878 nan 8.290 nan 0.000 0.519 76 Y N 2.495 122.737 120.300 -0.096 0.000 2.301 76 Y HA 0.482 5.033 4.550 0.001 0.000 0.328 76 Y C 0.744 176.605 175.900 -0.065 0.000 1.242 76 Y CA 1.091 59.135 58.100 -0.094 0.000 1.323 76 Y CB 0.768 39.188 38.460 -0.068 0.000 1.266 76 Y HN 1.356 nan 8.280 nan 0.000 0.527 77 T N 0.939 114.813 114.554 -1.134 0.000 0.541 77 T HA -0.174 4.176 4.350 0.000 0.000 0.774 77 T C 0.424 174.902 174.700 -0.369 0.000 0.992 77 T CA 0.080 61.700 62.100 -0.800 0.000 4.077 77 T CB -1.687 66.878 68.868 -0.505 0.000 2.303 77 T HN 0.805 nan 8.240 nan 0.000 0.398 78 S N 1.458 116.999 115.700 -0.264 0.000 2.370 78 S HA -0.157 4.313 4.470 0.000 0.000 0.226 78 S C 2.014 176.551 174.600 -0.105 0.000 1.033 78 S CA 1.504 59.612 58.200 -0.152 0.000 1.011 78 S CB -0.403 62.730 63.200 -0.111 0.000 0.852 78 S HN 0.817 nan 8.310 nan 0.000 0.457 79 R N 1.158 121.598 120.500 -0.100 0.000 2.083 79 R HA -0.030 4.310 4.340 0.000 0.000 0.237 79 R C 2.416 178.691 176.300 -0.041 0.000 1.137 79 R CA 1.251 57.317 56.100 -0.057 0.000 0.951 79 R CB -0.093 30.178 30.300 -0.048 0.000 0.851 79 R HN 0.290 nan 8.270 nan 0.000 0.434 80 R N -0.299 120.165 120.500 -0.060 0.000 2.115 80 R HA -0.106 4.234 4.340 0.000 0.000 0.226 80 R C 2.232 178.520 176.300 -0.019 0.000 1.100 80 R CA 1.306 57.390 56.100 -0.027 0.000 0.980 80 R CB -0.292 29.992 30.300 -0.026 0.000 0.875 80 R HN 0.245 nan 8.270 nan 0.000 0.445 81 M N 0.968 120.531 119.600 -0.062 0.000 2.132 81 M HA -0.035 4.445 4.480 0.000 0.000 0.263 81 M C 2.097 178.406 176.300 0.016 0.000 1.065 81 M CA 1.671 56.942 55.300 -0.049 0.000 1.122 81 M CB -0.381 32.152 32.600 -0.112 0.000 1.365 81 M HN 0.076 nan 8.290 nan 0.000 0.411 82 A N -0.157 122.663 122.820 0.001 0.000 1.902 82 A HA 0.083 4.403 4.320 0.000 0.000 0.217 82 A C 2.392 180.000 177.584 0.040 0.000 1.181 82 A CA 2.034 54.083 52.037 0.020 0.000 0.623 82 A CB -1.457 17.545 19.000 0.003 0.000 0.818 82 A HN 0.663 nan 8.150 nan 0.000 0.443 83 A N -1.131 121.713 122.820 0.038 0.000 1.933 83 A HA -0.199 4.121 4.320 0.000 0.000 0.218 83 A C 2.396 180.031 177.584 0.086 0.000 1.175 83 A CA 1.708 53.779 52.037 0.058 0.000 0.628 83 A CB -1.349 17.684 19.000 0.055 0.000 0.814 83 A HN 0.843 nan 8.150 nan 0.000 0.444 84 C N -0.548 118.809 119.300 0.094 0.000 2.446 84 C HA 0.041 4.501 4.460 0.000 0.000 0.277 84 C C 2.586 177.651 174.990 0.125 0.000 1.275 84 C CA 1.056 60.148 59.018 0.124 0.000 1.727 84 C CB -1.517 26.324 27.740 0.168 0.000 2.010 84 C HN 0.574 nan 8.230 nan 0.000 0.486 85 L N 0.656 121.953 121.223 0.124 0.000 2.083 85 L HA -0.098 4.242 4.340 0.000 0.000 0.209 85 L C 3.037 179.951 176.870 0.073 0.000 1.083 85 L CA 1.762 56.663 54.840 0.102 0.000 0.752 85 L CB -0.865 41.252 42.059 0.096 0.000 0.899 85 L HN 0.398 nan 8.230 nan 0.000 0.433 86 R N 0.371 120.913 120.500 0.069 0.000 2.096 86 R HA -0.184 4.156 4.340 0.000 0.000 0.235 86 R C 1.675 178.019 176.300 0.073 0.000 1.127 86 R CA 1.911 58.046 56.100 0.059 0.000 0.968 86 R CB -0.130 30.203 30.300 0.054 0.000 0.861 86 R HN 0.302 nan 8.270 nan 0.000 0.440 87 D N 0.081 120.539 120.400 0.098 0.000 2.144 87 D HA -0.144 4.496 4.640 0.000 0.000 0.200 87 D C 1.959 178.324 176.300 0.109 0.000 0.978 87 D CA 1.066 55.141 54.000 0.125 0.000 0.833 87 D CB -0.020 40.892 40.800 0.186 0.000 0.961 87 D HN 0.164 nan 8.370 nan 0.000 0.470 88 M N 0.224 119.876 119.600 0.087 0.000 2.065 88 M HA -0.137 4.343 4.480 0.000 0.000 0.259 88 M C 2.180 178.517 176.300 0.062 0.000 1.069 88 M CA 1.300 56.642 55.300 0.070 0.000 1.110 88 M CB -0.976 31.650 32.600 0.044 0.000 1.328 88 M HN 0.131 nan 8.290 nan 0.000 0.405 89 E N 0.483 120.710 120.200 0.044 0.000 2.110 89 E HA -0.159 4.192 4.350 0.000 0.000 0.193 89 E C 2.055 178.652 176.600 -0.006 0.000 0.988 89 E CA 0.951 57.361 56.400 0.015 0.000 0.804 89 E CB 0.020 29.725 29.700 0.007 0.000 0.745 89 E HN 0.454 nan 8.360 nan 0.000 0.458 90 I N 0.825 121.413 120.570 0.031 0.000 2.142 90 I HA -0.305 3.865 4.170 0.000 0.000 0.240 90 I C 2.406 178.582 176.117 0.098 0.000 1.078 90 I CA 1.061 62.396 61.300 0.058 0.000 1.343 90 I CB -0.247 37.829 38.000 0.127 0.000 1.046 90 I HN 0.208 nan 8.210 nan 0.000 0.405 91 I N 0.165 120.796 120.570 0.102 0.000 2.208 91 I HA -0.311 3.859 4.170 0.000 0.000 0.245 91 I C 2.542 178.668 176.117 0.015 0.000 1.097 91 I CA 1.206 62.562 61.300 0.093 0.000 1.363 91 I CB -0.296 37.768 38.000 0.107 0.000 1.051 91 I HN 0.257 nan 8.210 nan 0.000 0.413 92 L N 1.139 122.366 121.223 0.008 0.000 2.046 92 L HA -0.208 4.133 4.340 0.000 0.000 0.208 92 L C 2.660 179.425 176.870 -0.175 0.000 1.077 92 L CA 1.769 56.588 54.840 -0.035 0.000 0.747 92 L CB -0.666 41.416 42.059 0.039 0.000 0.896 92 L HN 0.094 nan 8.230 nan 0.000 0.432 93 R N -1.826 118.524 120.500 -0.250 0.000 2.080 93 R HA -0.249 4.091 4.340 0.000 0.000 0.236 93 R C 2.289 178.044 176.300 -0.909 0.000 1.137 93 R CA 2.208 57.978 56.100 -0.550 0.000 0.943 93 R CB -0.649 29.291 30.300 -0.600 0.000 0.846 93 R HN 0.405 nan 8.270 nan 0.000 0.431 94 Y N -0.225 119.731 120.300 -0.574 0.000 2.352 94 Y HA -0.131 4.421 4.550 0.002 0.000 0.292 94 Y C 2.190 177.903 175.900 -0.310 0.000 1.136 94 Y CA 1.032 58.854 58.100 -0.462 0.000 1.227 94 Y CB -0.029 38.312 38.460 -0.199 0.000 0.991 94 Y HN -0.062 nan 8.280 nan 0.000 0.545 95 V N -0.443 119.353 119.914 -0.196 0.000 2.379 95 V HA -0.275 3.845 4.120 0.000 0.000 0.245 95 V C 2.426 178.397 176.094 -0.204 0.000 1.044 95 V CA 2.320 64.458 62.300 -0.269 0.000 1.036 95 V CB -1.117 30.381 31.823 -0.542 0.000 0.664 95 V HN 0.603 nan 8.190 nan 0.000 0.453 96 T N -2.465 111.976 114.554 -0.189 0.000 2.833 96 T HA -0.234 4.116 4.350 0.000 0.000 0.269 96 T C 1.873 176.624 174.700 0.085 0.000 1.054 96 T CA 1.466 63.535 62.100 -0.052 0.000 1.135 96 T CB -0.513 68.317 68.868 -0.064 0.000 0.869 96 T HN 0.372 nan 8.240 nan 0.000 0.466 97 Y N 2.325 122.571 120.300 -0.089 0.000 2.145 97 Y HA 0.173 4.722 4.550 -0.001 0.000 0.286 97 Y C 3.150 179.035 175.900 -0.024 0.000 1.145 97 Y CA 0.046 58.110 58.100 -0.061 0.000 1.148 97 Y CB -1.525 36.889 38.460 -0.077 0.000 0.981 97 Y HN 0.361 nan 8.280 nan 0.000 0.507 98 A N -0.300 122.516 122.820 -0.006 0.000 1.908 98 A HA -0.150 4.170 4.320 0.000 0.000 0.218 98 A C 2.534 179.974 177.584 -0.240 0.000 1.181 98 A CA 2.095 53.927 52.037 -0.342 0.000 0.627 98 A CB -1.183 17.242 19.000 -0.958 0.000 0.818 98 A HN 0.242 nan 8.150 nan 0.000 0.445 99 V N -1.336 118.559 119.914 -0.032 0.000 2.407 99 V HA -0.229 3.892 4.120 0.000 0.000 0.248 99 V C 2.258 178.465 176.094 0.188 0.000 1.055 99 V CA 2.057 64.477 62.300 0.200 0.000 1.049 99 V CB -0.939 31.010 31.823 0.210 0.000 0.662 99 V HN 0.645 nan 8.190 nan 0.000 0.455 100 F N 1.549 121.527 119.950 0.047 0.000 2.113 100 F HA -0.084 4.443 4.527 0.000 0.000 0.297 100 F C 2.253 178.071 175.800 0.030 0.000 1.103 100 F CA 1.635 59.663 58.000 0.046 0.000 1.248 100 F CB -0.356 38.677 39.000 0.054 0.000 0.999 100 F HN 0.065 nan 8.300 nan 0.000 0.475 101 A N -0.128 122.829 122.820 0.228 0.000 2.119 101 A HA 0.247 4.567 4.320 0.000 0.000 0.216 101 A C 1.822 179.402 177.584 -0.007 0.000 1.152 101 A CA 0.884 52.977 52.037 0.094 0.000 0.708 101 A CB -1.472 17.619 19.000 0.152 0.000 0.805 101 A HN 1.079 nan 8.150 nan 0.000 0.460 102 G N -0.896 107.915 108.800 0.018 0.000 2.198 102 G HA2 -0.172 3.788 3.960 0.000 0.000 0.257 102 G HA3 -0.172 3.788 3.960 0.000 0.000 0.257 102 G C -0.286 174.656 174.900 0.070 0.000 1.042 102 G CA 0.643 45.767 45.100 0.039 0.000 0.791 102 G HN 0.814 nan 8.290 nan 0.000 0.502 103 D N -2.266 118.167 120.400 0.055 0.000 2.886 103 D HA 0.657 5.297 4.640 0.000 0.000 0.216 103 D C 0.823 177.092 176.300 -0.051 0.000 1.256 103 D CA 0.427 54.470 54.000 0.072 0.000 0.844 103 D CB 0.597 41.454 40.800 0.094 0.000 1.669 103 D HN 0.518 nan 8.370 nan 0.000 0.513 104 A N 1.782 124.619 122.820 0.029 0.000 2.067 104 A HA 0.000 4.320 4.320 0.000 0.000 0.217 104 A C 2.024 179.604 177.584 -0.007 0.000 1.156 104 A CA 1.556 53.557 52.037 -0.060 0.000 0.683 104 A CB -0.718 18.384 19.000 0.168 0.000 0.808 104 A HN 0.637 nan 8.150 nan 0.000 0.455 105 S N 0.157 115.902 115.700 0.074 0.000 2.390 105 S HA -0.277 4.194 4.470 0.000 0.000 0.234 105 S C 1.816 176.439 174.600 0.037 0.000 1.063 105 S CA 1.757 60.016 58.200 0.098 0.000 1.108 105 S CB -1.432 61.900 63.200 0.220 0.000 0.975 105 S HN 0.719 nan 8.310 nan 0.000 0.442 106 V N 1.562 121.500 119.914 0.040 0.000 2.332 106 V HA -0.122 3.998 4.120 0.000 0.000 0.248 106 V C 2.384 178.514 176.094 0.059 0.000 1.055 106 V CA 2.178 64.522 62.300 0.073 0.000 1.038 106 V CB -0.633 31.279 31.823 0.149 0.000 0.651 106 V HN 0.568 nan 8.190 nan 0.000 0.450 107 L N 0.162 121.396 121.223 0.019 0.000 2.027 107 L HA -0.075 4.265 4.340 0.000 0.000 0.206 107 L C 2.490 179.300 176.870 -0.101 0.000 1.074 107 L CA 2.121 56.938 54.840 -0.039 0.000 0.745 107 L CB -1.009 41.009 42.059 -0.069 0.000 0.898 107 L HN 0.309 nan 8.230 nan 0.000 0.433 108 E N 0.197 120.368 120.200 -0.049 0.000 2.017 108 E HA -0.202 4.149 4.350 0.000 0.000 0.193 108 E C 1.946 178.504 176.600 -0.071 0.000 0.997 108 E CA 1.613 57.990 56.400 -0.039 0.000 0.804 108 E CB -0.462 29.243 29.700 0.008 0.000 0.757 108 E HN 0.580 nan 8.360 nan 0.000 0.448 109 D N 0.186 120.549 120.400 -0.060 0.000 2.097 109 D HA -0.117 4.523 4.640 0.000 0.000 0.195 109 D C 1.990 178.215 176.300 -0.124 0.000 0.989 109 D CA 1.080 55.037 54.000 -0.071 0.000 0.827 109 D CB -0.180 40.590 40.800 -0.051 0.000 0.966 109 D HN 0.141 nan 8.370 nan 0.000 0.456 110 R N -0.902 119.481 120.500 -0.194 0.000 2.265 110 R HA 0.191 4.531 4.340 0.000 0.000 0.194 110 R C 1.851 177.826 176.300 -0.543 0.000 0.931 110 R CA 0.090 56.011 56.100 -0.298 0.000 1.032 110 R CB 0.267 30.442 30.300 -0.208 0.000 0.980 110 R HN 0.202 nan 8.270 nan 0.000 0.497 111 C N -0.269 118.666 119.300 -0.608 0.000 2.463 111 C HA 0.267 4.728 4.460 0.000 0.000 0.322 111 C C 2.220 177.052 174.990 -0.263 0.000 1.556 111 C CA -0.190 58.491 59.018 -0.562 0.000 2.225 111 C CB -0.537 26.788 27.740 -0.691 0.000 1.995 111 C HN 0.334 nan 8.230 nan 0.000 0.678 112 L N 1.516 122.628 121.223 -0.186 0.000 2.093 112 L HA -0.026 4.314 4.340 0.000 0.000 0.208 112 L C 1.172 177.988 176.870 -0.091 0.000 1.085 112 L CA 1.060 55.840 54.840 -0.100 0.000 0.755 112 L CB -1.053 40.976 42.059 -0.049 0.000 0.904 112 L HN 0.530 nan 8.230 nan 0.000 0.435 113 N N 0.355 118.998 118.700 -0.095 0.000 2.414 113 N HA 0.021 4.762 4.740 0.000 0.000 0.268 113 N C 1.044 176.502 175.510 -0.085 0.000 1.286 113 N CA 0.636 53.642 53.050 -0.073 0.000 0.896 113 N CB 0.404 38.852 38.487 -0.065 0.000 1.093 113 N HN 0.368 nan 8.380 nan 0.000 0.480 114 G N 2.869 111.627 108.800 -0.070 0.000 2.205 114 G HA2 -0.292 3.668 3.960 0.000 0.000 0.261 114 G HA3 -0.292 3.668 3.960 0.000 0.000 0.261 114 G C 0.710 175.538 174.900 -0.120 0.000 0.980 114 G CA 0.335 45.388 45.100 -0.079 0.000 0.632 114 G HN 0.566 nan 8.290 nan 0.000 0.533 115 L N 1.086 122.220 121.223 -0.149 0.000 2.083 115 L HA 0.216 4.556 4.340 0.000 0.000 0.209 115 L C 2.623 179.327 176.870 -0.277 0.000 1.083 115 L CA 2.914 57.595 54.840 -0.266 0.000 0.752 115 L CB -0.540 41.383 42.059 -0.227 0.000 0.899 115 L HN 0.452 nan 8.230 nan 0.000 0.433 116 R N -0.677 119.771 120.500 -0.088 0.000 2.081 116 R HA -0.184 4.156 4.340 0.000 0.000 0.235 116 R C 1.995 178.299 176.300 0.008 0.000 1.131 116 R CA 1.603 57.715 56.100 0.020 0.000 0.960 116 R CB -0.048 30.278 30.300 0.043 0.000 0.856 116 R HN 0.344 nan 8.270 nan 0.000 0.436 117 E N -0.301 119.880 120.200 -0.032 0.000 2.110 117 E HA -0.112 4.239 4.350 0.000 0.000 0.193 117 E C 1.910 178.491 176.600 -0.032 0.000 0.988 117 E CA 1.895 58.283 56.400 -0.020 0.000 0.804 117 E CB -0.337 29.346 29.700 -0.028 0.000 0.745 117 E HN 0.307 nan 8.360 nan 0.000 0.458 118 T N 0.242 114.730 114.554 -0.109 0.000 2.684 118 T HA -0.162 4.188 4.350 0.000 0.000 0.267 118 T C 1.317 175.997 174.700 -0.033 0.000 1.036 118 T CA 1.335 63.358 62.100 -0.129 0.000 1.148 118 T CB -0.411 68.295 68.868 -0.271 0.000 0.863 118 T HN 0.153 nan 8.240 nan 0.000 0.436 119 Y N 0.903 121.210 120.300 0.012 0.000 2.200 119 Y HA 0.051 4.601 4.550 -0.000 0.000 0.290 119 Y C 2.198 178.108 175.900 0.016 0.000 1.137 119 Y CA -0.275 57.835 58.100 0.017 0.000 1.163 119 Y CB -1.165 37.307 38.460 0.020 0.000 0.988 119 Y HN 0.096 nan 8.280 nan 0.000 0.518 120 L N 0.309 121.633 121.223 0.169 0.000 2.013 120 L HA -0.217 4.124 4.340 0.000 0.000 0.212 120 L C 2.359 179.274 176.870 0.075 0.000 1.073 120 L CA 2.167 57.066 54.840 0.099 0.000 0.753 120 L CB -1.154 40.944 42.059 0.065 0.000 0.890 120 L HN 0.136 nan 8.230 nan 0.000 0.432 121 A N -0.549 122.307 122.820 0.061 0.000 1.858 121 A HA -0.176 4.144 4.320 0.000 0.000 0.216 121 A C 2.263 179.881 177.584 0.056 0.000 1.190 121 A CA 2.058 54.122 52.037 0.045 0.000 0.617 121 A CB -1.027 17.989 19.000 0.026 0.000 0.827 121 A HN 0.504 nan 8.150 nan 0.000 0.443 122 L N -1.556 119.715 121.223 0.080 0.000 2.131 122 L HA -0.011 4.329 4.340 0.000 0.000 0.210 122 L C 1.887 178.805 176.870 0.080 0.000 1.092 122 L CA 1.012 55.904 54.840 0.088 0.000 0.759 122 L CB -0.472 41.667 42.059 0.134 0.000 0.903 122 L HN 0.688 nan 8.230 nan 0.000 0.435 123 G N -0.731 108.120 108.800 0.086 0.000 2.144 123 G HA2 -0.212 3.748 3.960 0.000 0.000 0.218 123 G HA3 -0.212 3.748 3.960 0.000 0.000 0.218 123 G C 0.227 175.157 174.900 0.050 0.000 0.988 123 G CA 0.034 45.170 45.100 0.060 0.000 0.659 123 G HN 0.226 nan 8.290 nan 0.000 0.522 124 T N 3.591 118.188 114.554 0.071 0.000 2.794 124 T HA 0.491 4.842 4.350 0.000 0.000 0.296 124 T C -1.816 172.829 174.700 -0.092 0.000 0.949 124 T CA -0.486 61.602 62.100 -0.020 0.000 1.101 124 T CB 1.783 70.623 68.868 -0.048 0.000 0.905 124 T HN 0.209 nan 8.240 nan 0.000 0.516 125 P HA 0.121 nan 4.420 nan 0.000 0.268 125 P C 1.122 178.324 177.300 -0.163 0.000 1.282 125 P CA -0.100 62.946 63.100 -0.090 0.000 0.880 125 P CB 0.413 32.082 31.700 -0.052 0.000 0.971 126 G N 3.939 112.673 108.800 -0.110 0.000 2.442 126 G HA2 -0.292 3.668 3.960 0.000 0.000 0.219 126 G HA3 -0.292 3.668 3.960 0.000 0.000 0.219 126 G C 1.620 176.491 174.900 -0.049 0.000 1.141 126 G CA 0.970 46.021 45.100 -0.082 0.000 0.763 126 G HN 0.543 nan 8.290 nan 0.000 0.554 127 S N 0.462 116.145 115.700 -0.028 0.000 2.399 127 S HA -0.074 4.396 4.470 0.000 0.000 0.231 127 S C 2.390 176.971 174.600 -0.031 0.000 1.022 127 S CA 1.718 59.909 58.200 -0.015 0.000 0.983 127 S CB -0.353 62.843 63.200 -0.007 0.000 0.803 127 S HN 0.222 nan 8.310 nan 0.000 0.480 128 S N 1.257 116.926 115.700 -0.052 0.000 2.406 128 S HA 0.049 4.519 4.470 0.000 0.000 0.228 128 S C 1.912 176.470 174.600 -0.070 0.000 1.020 128 S CA 1.004 59.172 58.200 -0.052 0.000 0.965 128 S CB -0.452 62.723 63.200 -0.041 0.000 0.798 128 S HN 0.440 nan 8.310 nan 0.000 0.488 129 V N 2.091 121.942 119.914 -0.106 0.000 2.358 129 V HA -0.168 3.952 4.120 0.000 0.000 0.246 129 V C 2.641 178.724 176.094 -0.020 0.000 1.047 129 V CA 1.631 63.877 62.300 -0.090 0.000 1.035 129 V CB -1.180 30.547 31.823 -0.161 0.000 0.658 129 V HN 0.529 nan 8.190 nan 0.000 0.452 130 A N -0.154 122.663 122.820 -0.005 0.000 1.902 130 A HA -0.151 4.169 4.320 0.000 0.000 0.217 130 A C 2.399 179.981 177.584 -0.002 0.000 1.181 130 A CA 1.998 54.047 52.037 0.020 0.000 0.623 130 A CB -0.653 18.361 19.000 0.024 0.000 0.818 130 A HN 0.334 nan 8.150 nan 0.000 0.443 131 V N -0.080 119.819 119.914 -0.024 0.000 2.343 131 V HA -0.196 3.924 4.120 0.000 0.000 0.247 131 V C 2.812 178.870 176.094 -0.060 0.000 1.051 131 V CA 2.010 64.285 62.300 -0.041 0.000 1.036 131 V CB -1.429 30.366 31.823 -0.047 0.000 0.654 131 V HN 0.614 nan 8.190 nan 0.000 0.451 132 G N -0.378 108.381 108.800 -0.068 0.000 2.418 132 G HA2 -0.199 3.761 3.960 0.000 0.000 0.217 132 G HA3 -0.199 3.761 3.960 0.000 0.000 0.217 132 G C 1.678 176.551 174.900 -0.046 0.000 1.158 132 G CA 1.183 46.231 45.100 -0.086 0.000 0.771 132 G HN 0.378 nan 8.290 nan 0.000 0.545 133 V N 1.550 121.467 119.914 0.005 0.000 2.343 133 V HA -0.070 4.050 4.120 0.000 0.000 0.247 133 V C 3.125 179.211 176.094 -0.013 0.000 1.051 133 V CA 1.963 64.304 62.300 0.069 0.000 1.036 133 V CB -0.958 30.948 31.823 0.139 0.000 0.654 133 V HN 0.445 nan 8.190 nan 0.000 0.451 134 G N -0.408 108.368 108.800 -0.041 0.000 2.422 134 G HA2 -0.231 3.729 3.960 0.000 0.000 0.218 134 G HA3 -0.231 3.729 3.960 0.000 0.000 0.218 134 G C 1.670 176.472 174.900 -0.164 0.000 1.146 134 G CA 0.733 45.773 45.100 -0.099 0.000 0.769 134 G HN 0.477 nan 8.290 nan 0.000 0.547 135 K N -0.385 119.935 120.400 -0.132 0.000 2.057 135 K HA 0.113 4.434 4.320 0.000 0.000 0.206 135 K C 2.637 179.131 176.600 -0.177 0.000 1.050 135 K CA 0.943 57.147 56.287 -0.138 0.000 0.935 135 K CB -0.207 32.226 32.500 -0.112 0.000 0.715 135 K HN 0.277 nan 8.250 nan 0.000 0.439 136 M N 0.892 120.385 119.600 -0.178 0.000 2.159 136 M HA -0.179 4.301 4.480 0.000 0.000 0.263 136 M C 2.329 178.333 176.300 -0.493 0.000 1.063 136 M CA 1.462 56.653 55.300 -0.182 0.000 1.110 136 M CB -0.266 32.335 32.600 0.002 0.000 1.374 136 M HN 0.082 nan 8.290 nan 0.000 0.411 137 K N 0.920 120.766 120.400 -0.924 0.000 1.991 137 K HA -0.261 4.059 4.320 0.000 0.000 0.212 137 K C 1.884 178.114 176.600 -0.617 0.000 1.049 137 K CA 2.104 57.496 56.287 -1.492 0.000 0.932 137 K CB -0.195 31.671 32.500 -1.056 0.000 0.717 137 K HN 0.327 nan 8.250 nan 0.000 0.441 138 E N -0.198 119.787 120.200 -0.359 0.000 2.058 138 E HA -0.232 4.118 4.350 0.000 0.000 0.194 138 E C 1.775 178.287 176.600 -0.147 0.000 0.997 138 E CA 1.334 57.616 56.400 -0.195 0.000 0.801 138 E CB -0.205 29.411 29.700 -0.140 0.000 0.746 138 E HN 0.450 nan 8.360 nan 0.000 0.450 139 A N 1.035 123.767 122.820 -0.147 0.000 1.898 139 A HA -0.053 4.268 4.320 0.000 0.000 0.216 139 A C 2.400 179.950 177.584 -0.058 0.000 1.181 139 A CA 1.742 53.727 52.037 -0.085 0.000 0.620 139 A CB -0.764 18.193 19.000 -0.071 0.000 0.819 139 A HN 0.439 nan 8.150 nan 0.000 0.442 140 A N -0.259 122.512 122.820 -0.080 0.000 1.902 140 A HA -0.024 4.296 4.320 0.000 0.000 0.217 140 A C 2.168 179.777 177.584 0.042 0.000 1.181 140 A CA 1.470 53.524 52.037 0.029 0.000 0.623 140 A CB -0.555 18.541 19.000 0.160 0.000 0.818 140 A HN 0.469 nan 8.150 nan 0.000 0.443 141 L N -0.916 120.300 121.223 -0.012 0.000 2.056 141 L HA -0.156 4.184 4.340 0.000 0.000 0.207 141 L C 3.114 179.987 176.870 0.005 0.000 1.078 141 L CA 0.961 55.808 54.840 0.012 0.000 0.749 141 L CB -0.572 41.476 42.059 -0.018 0.000 0.901 141 L HN 0.434 nan 8.230 nan 0.000 0.433 142 A N 0.373 123.184 122.820 -0.015 0.000 1.908 142 A HA -0.202 4.118 4.320 0.000 0.000 0.218 142 A C 2.214 179.800 177.584 0.004 0.000 1.181 142 A CA 1.599 53.630 52.037 -0.010 0.000 0.627 142 A CB -0.660 18.328 19.000 -0.021 0.000 0.818 142 A HN 0.357 nan 8.150 nan 0.000 0.445 143 I N -0.596 119.980 120.570 0.010 0.000 2.202 143 I HA -0.204 3.966 4.170 0.000 0.000 0.242 143 I C 2.341 178.476 176.117 0.030 0.000 1.091 143 I CA 1.147 62.460 61.300 0.021 0.000 1.368 143 I CB -0.311 37.706 38.000 0.028 0.000 1.058 143 I HN 0.157 nan 8.210 nan 0.000 0.410 144 V N 1.110 121.049 119.914 0.041 0.000 2.343 144 V HA -0.246 3.874 4.120 0.000 0.000 0.247 144 V C 1.885 177.999 176.094 0.033 0.000 1.051 144 V CA 1.740 64.069 62.300 0.047 0.000 1.036 144 V CB -0.758 31.105 31.823 0.066 0.000 0.654 144 V HN 0.466 nan 8.190 nan 0.000 0.451 145 N N -0.141 118.573 118.700 0.024 0.000 2.515 145 N HA -0.047 4.693 4.740 0.000 0.000 0.185 145 N C 0.647 176.165 175.510 0.012 0.000 1.109 145 N CA 0.292 53.351 53.050 0.016 0.000 0.903 145 N CB -0.339 38.154 38.487 0.010 0.000 0.969 145 N HN 0.461 nan 8.380 nan 0.000 0.450 146 D N 2.172 122.580 120.400 0.013 0.000 2.412 146 D HA -0.005 4.635 4.640 0.000 0.000 0.257 146 D C -1.256 175.051 176.300 0.011 0.000 1.217 146 D CA -1.416 52.590 54.000 0.010 0.000 0.897 146 D CB 1.097 41.903 40.800 0.011 0.000 1.132 146 D HN 0.156 nan 8.370 nan 0.000 0.493 147 P HA 0.027 nan 4.420 nan 0.000 0.237 147 P C -0.090 177.215 177.300 0.009 0.000 1.178 147 P CA 0.009 63.114 63.100 0.009 0.000 0.766 147 P CB 0.178 31.882 31.700 0.006 0.000 0.876 148 A N 0.469 123.295 122.820 0.009 0.000 2.409 148 A HA 0.505 4.825 4.320 0.000 0.000 0.262 148 A C 1.354 178.945 177.584 0.011 0.000 1.113 148 A CA 0.336 52.379 52.037 0.009 0.000 0.790 148 A CB -0.792 18.212 19.000 0.008 0.000 1.046 148 A HN 0.267 nan 8.150 nan 0.000 0.496 149 G N 0.724 109.530 108.800 0.010 0.000 2.249 149 G HA2 -0.183 3.777 3.960 0.000 0.000 0.273 149 G HA3 -0.183 3.777 3.960 0.000 0.000 0.273 149 G C -0.131 174.777 174.900 0.013 0.000 1.036 149 G CA 0.822 45.929 45.100 0.012 0.000 0.824 149 G HN 1.453 nan 8.290 nan 0.000 0.504 150 I N -0.923 119.655 120.570 0.013 0.000 2.918 150 I HA 0.433 4.603 4.170 0.000 0.000 0.301 150 I C 0.222 176.347 176.117 0.013 0.000 1.312 150 I CA -0.808 60.501 61.300 0.015 0.000 1.007 150 I CB 1.685 39.695 38.000 0.017 0.000 1.281 150 I HN 0.009 nan 8.210 nan 0.000 0.440 151 T N 7.270 121.831 114.554 0.013 0.000 2.867 151 T HA 0.184 4.534 4.350 0.000 0.000 0.297 151 T C -2.284 172.422 174.700 0.011 0.000 0.989 151 T CA -0.348 61.759 62.100 0.011 0.000 1.159 151 T CB -0.153 68.722 68.868 0.011 0.000 0.928 151 T HN 0.352 nan 8.240 nan 0.000 0.538 152 P HA 0.455 nan 4.420 nan 0.000 0.268 152 P C 0.058 177.362 177.300 0.008 0.000 1.205 152 P CA -0.159 62.945 63.100 0.008 0.000 0.771 152 P CB 0.880 32.584 31.700 0.006 0.000 0.858 153 G N 1.051 109.855 108.800 0.007 0.000 2.322 153 G HA2 0.287 4.247 3.960 0.000 0.000 0.295 153 G HA3 0.287 4.247 3.960 0.000 0.000 0.295 153 G C -2.119 172.785 174.900 0.006 0.000 1.369 153 G CA -0.673 44.431 45.100 0.006 0.000 0.821 153 G HN 0.597 nan 8.290 nan 0.000 0.536 154 D N -1.260 119.143 120.400 0.005 0.000 2.232 154 D HA 0.554 5.194 4.640 0.000 0.000 0.242 154 D C 0.589 176.892 176.300 0.005 0.000 1.093 154 D CA -0.384 53.619 54.000 0.004 0.000 0.845 154 D CB 1.087 41.888 40.800 0.001 0.000 1.124 154 D HN 0.406 nan 8.370 nan 0.000 0.467 155 C N 2.923 122.226 119.300 0.006 0.000 3.115 155 C HA 0.136 4.597 4.460 0.000 0.000 0.277 155 C C 2.147 177.141 174.990 0.006 0.000 1.460 155 C CA 0.183 59.207 59.018 0.009 0.000 1.789 155 C CB -1.498 26.251 27.740 0.016 0.000 2.674 155 C HN 0.771 nan 8.230 nan 0.000 0.582 156 S N 2.408 118.109 115.700 0.001 0.000 2.359 156 S HA -0.202 4.269 4.470 0.000 0.000 0.223 156 S C 2.091 176.687 174.600 -0.008 0.000 1.039 156 S CA 1.675 59.873 58.200 -0.003 0.000 1.042 156 S CB -0.570 62.627 63.200 -0.005 0.000 0.915 156 S HN 0.650 nan 8.310 nan 0.000 0.439 157 A N 1.997 124.811 122.820 -0.011 0.000 1.883 157 A HA 0.007 4.327 4.320 0.000 0.000 0.217 157 A C 2.292 179.863 177.584 -0.022 0.000 1.186 157 A CA 1.750 53.776 52.037 -0.019 0.000 0.624 157 A CB -1.023 17.966 19.000 -0.018 0.000 0.822 157 A HN 0.523 nan 8.150 nan 0.000 0.444 158 L N -0.209 121.009 121.223 -0.010 0.000 2.046 158 L HA -0.087 4.253 4.340 0.000 0.000 0.208 158 L C 2.691 179.562 176.870 0.002 0.000 1.077 158 L CA 2.250 57.090 54.840 -0.001 0.000 0.747 158 L CB -0.915 41.154 42.059 0.017 0.000 0.896 158 L HN 0.363 nan 8.230 nan 0.000 0.432 159 A N -1.641 121.185 122.820 0.009 0.000 1.908 159 A HA -0.248 4.072 4.320 0.000 0.000 0.218 159 A C 2.540 180.123 177.584 -0.001 0.000 1.181 159 A CA 2.016 54.064 52.037 0.018 0.000 0.627 159 A CB -1.173 17.837 19.000 0.015 0.000 0.818 159 A HN 0.548 nan 8.150 nan 0.000 0.445 160 S N -0.751 114.935 115.700 -0.023 0.000 2.368 160 S HA -0.231 4.240 4.470 0.000 0.000 0.225 160 S C 2.058 176.600 174.600 -0.098 0.000 1.030 160 S CA 1.750 59.923 58.200 -0.045 0.000 0.999 160 S CB -0.357 62.817 63.200 -0.044 0.000 0.844 160 S HN 0.680 nan 8.310 nan 0.000 0.459 161 E N 0.193 120.315 120.200 -0.130 0.000 2.051 161 E HA -0.137 4.213 4.350 0.000 0.000 0.192 161 E C 2.050 178.394 176.600 -0.427 0.000 0.991 161 E CA 1.515 57.743 56.400 -0.286 0.000 0.799 161 E CB -0.276 29.309 29.700 -0.192 0.000 0.748 161 E HN 0.657 nan 8.360 nan 0.000 0.449 162 I N 1.104 121.590 120.570 -0.140 0.000 2.163 162 I HA -0.287 3.883 4.170 0.000 0.000 0.243 162 I C 2.618 178.801 176.117 0.109 0.000 1.085 162 I CA 1.175 62.494 61.300 0.032 0.000 1.347 162 I CB -0.369 37.723 38.000 0.154 0.000 1.044 162 I HN 0.174 nan 8.210 nan 0.000 0.408 163 A N 0.714 123.588 122.820 0.090 0.000 1.972 163 A HA -0.228 4.092 4.320 0.000 0.000 0.219 163 A C 2.500 180.140 177.584 0.093 0.000 1.169 163 A CA 2.155 54.281 52.037 0.148 0.000 0.635 163 A CB -0.831 18.201 19.000 0.053 0.000 0.810 163 A HN 0.552 nan 8.150 nan 0.000 0.446 164 S N -1.224 114.428 115.700 -0.080 0.000 2.383 164 S HA -0.189 4.282 4.470 0.000 0.000 0.227 164 S C 1.858 176.449 174.600 -0.016 0.000 1.026 164 S CA 1.424 59.563 58.200 -0.102 0.000 0.981 164 S CB -0.772 62.293 63.200 -0.225 0.000 0.818 164 S HN 0.522 nan 8.310 nan 0.000 0.472 165 Y N 0.887 121.215 120.300 0.046 0.000 2.200 165 Y HA 0.143 4.694 4.550 0.000 0.000 0.290 165 Y C 2.134 178.025 175.900 -0.015 0.000 1.137 165 Y CA -0.139 57.949 58.100 -0.020 0.000 1.163 165 Y CB -1.237 37.161 38.460 -0.102 0.000 0.988 165 Y HN 0.226 nan 8.280 nan 0.000 0.518 166 F N 0.761 120.811 119.950 0.166 0.000 2.134 166 F HA -0.208 4.319 4.527 -0.000 0.000 0.299 166 F C 2.079 177.923 175.800 0.072 0.000 1.097 166 F CA 1.663 59.724 58.000 0.100 0.000 1.264 166 F CB -0.570 38.467 39.000 0.062 0.000 1.001 166 F HN 0.044 nan 8.300 nan 0.000 0.479 167 D N -0.408 120.141 120.400 0.248 0.000 2.178 167 D HA -0.137 4.503 4.640 0.000 0.000 0.201 167 D C 2.362 178.734 176.300 0.120 0.000 0.980 167 D CA 0.939 55.026 54.000 0.144 0.000 0.842 167 D CB -0.348 40.506 40.800 0.090 0.000 0.948 167 D HN 0.253 nan 8.370 nan 0.000 0.472 168 R N 0.664 121.240 120.500 0.128 0.000 2.070 168 R HA -0.063 4.277 4.340 0.000 0.000 0.233 168 R C 2.369 178.726 176.300 0.095 0.000 1.137 168 R CA 1.381 57.544 56.100 0.105 0.000 0.945 168 R CB -0.326 30.049 30.300 0.124 0.000 0.845 168 R HN 0.105 nan 8.270 nan 0.000 0.430 169 A N 0.478 123.364 122.820 0.110 0.000 1.908 169 A HA -0.229 4.091 4.320 0.000 0.000 0.218 169 A C 2.419 180.071 177.584 0.113 0.000 1.181 169 A CA 1.692 53.791 52.037 0.103 0.000 0.627 169 A CB -0.962 18.109 19.000 0.119 0.000 0.818 169 A HN 0.495 nan 8.150 nan 0.000 0.445 170 C N -1.293 118.081 119.300 0.124 0.000 2.436 170 C HA 0.050 4.510 4.460 0.000 0.000 0.277 170 C C 3.364 178.401 174.990 0.078 0.000 1.241 170 C CA 0.906 59.983 59.018 0.098 0.000 1.721 170 C CB -1.321 26.471 27.740 0.087 0.000 2.043 170 C HN 0.716 nan 8.230 nan 0.000 0.472 171 A N 0.334 123.197 122.820 0.072 0.000 1.933 171 A HA 0.041 4.362 4.320 0.000 0.000 0.218 171 A C 2.313 179.931 177.584 0.057 0.000 1.175 171 A CA 2.014 54.085 52.037 0.057 0.000 0.628 171 A CB -0.844 18.187 19.000 0.051 0.000 0.814 171 A HN 0.615 nan 8.150 nan 0.000 0.444 172 A N -0.356 122.501 122.820 0.062 0.000 2.070 172 A HA 0.064 4.384 4.320 0.000 0.000 0.220 172 A C 1.949 179.576 177.584 0.071 0.000 1.159 172 A CA 1.974 54.043 52.037 0.053 0.000 0.656 172 A CB -0.691 18.334 19.000 0.041 0.000 0.800 172 A HN 1.219 nan 8.150 nan 0.000 0.453 173 V N -4.367 115.609 119.914 0.103 0.000 3.528 173 V HA 0.274 4.394 4.120 0.000 0.000 0.294 173 V C 0.745 176.909 176.094 0.118 0.000 1.404 173 V CA 0.252 62.647 62.300 0.158 0.000 1.065 173 V CB -0.319 31.654 31.823 0.251 0.000 0.904 173 V HN 0.201 nan 8.190 nan 0.000 0.435 174 S N 0.000 115.746 115.700 0.077 0.000 2.498 174 S HA 0.000 4.470 4.470 0.000 0.000 0.327 174 S CA 0.000 58.232 58.200 0.054 0.000 1.107 174 S CB 0.000 63.225 63.200 0.041 0.000 0.593 174 S HN 0.000 nan 8.310 nan 0.000 0.517