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_D 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 0.000 176.059 176.300 -0.401 0.000 1.140 1 M CA 0.000 55.127 55.300 -0.288 0.000 0.988 1 M CB 0.000 32.537 32.600 -0.105 0.000 1.302 2 F N 0.734 120.689 119.950 0.008 0.000 2.546 2 F HA 0.688 5.227 4.527 0.020 0.000 0.320 2 F C -0.211 175.595 175.800 0.010 0.000 1.076 2 F CA -0.179 57.830 58.000 0.015 0.000 0.928 2 F CB 1.686 40.694 39.000 0.012 0.000 1.189 2 F HN 0.807 nan 8.300 nan 0.000 0.465 3 D N 0.830 121.363 120.400 0.221 0.000 2.487 3 D HA 0.529 5.181 4.640 0.020 0.000 0.262 3 D C 0.915 177.237 176.300 0.037 0.000 1.130 3 D CA -0.534 53.527 54.000 0.103 0.000 1.038 3 D CB 0.805 41.665 40.800 0.100 0.000 1.142 3 D HN 0.527 nan 8.370 nan 0.000 0.575 4 A N -0.408 122.330 122.820 -0.136 0.000 1.903 4 A HA -0.190 4.142 4.320 0.020 0.000 0.219 4 A C 1.903 179.357 177.584 -0.216 0.000 1.191 4 A CA 1.539 53.424 52.037 -0.253 0.000 0.638 4 A CB -1.186 17.530 19.000 -0.473 0.000 0.823 4 A HN 0.548 nan 8.150 nan 0.000 0.451 5 F N 0.663 120.624 119.950 0.017 0.000 2.084 5 F HA -0.121 4.418 4.527 0.020 0.000 0.296 5 F C 2.980 178.797 175.800 0.028 0.000 1.111 5 F CA 1.795 59.803 58.000 0.013 0.000 1.224 5 F CB -1.355 37.651 39.000 0.010 0.000 0.991 5 F HN 0.346 nan 8.300 nan 0.000 0.471 6 T N -1.869 112.848 114.554 0.272 0.000 3.007 6 T HA -0.156 4.206 4.350 0.020 0.000 0.270 6 T C 1.841 176.624 174.700 0.140 0.000 1.107 6 T CA 1.211 63.454 62.100 0.239 0.000 1.118 6 T CB -0.247 68.811 68.868 0.318 0.000 0.889 6 T HN 0.018 nan 8.240 nan 0.000 0.506 7 K N 1.436 121.853 120.400 0.027 0.000 2.057 7 K HA 0.091 4.423 4.320 0.020 0.000 0.206 7 K C 2.043 178.511 176.600 -0.220 0.000 1.050 7 K CA 1.236 57.366 56.287 -0.261 0.000 0.935 7 K CB -0.879 31.523 32.500 -0.163 0.000 0.715 7 K HN 0.340 nan 8.250 nan 0.000 0.439 8 V N 0.048 119.914 119.914 -0.081 0.000 2.548 8 V HA -0.128 4.004 4.120 0.020 0.000 0.249 8 V C 2.270 178.345 176.094 -0.032 0.000 1.055 8 V CA 1.235 63.503 62.300 -0.053 0.000 1.065 8 V CB -0.182 31.638 31.823 -0.005 0.000 0.681 8 V HN 0.072 nan 8.190 nan 0.000 0.462 9 V N 1.302 121.220 119.914 0.007 0.000 2.295 9 V HA -0.245 3.887 4.120 0.020 0.000 0.246 9 V C 2.807 178.903 176.094 0.002 0.000 1.049 9 V CA 2.462 64.778 62.300 0.026 0.000 1.024 9 V CB -0.732 31.133 31.823 0.071 0.000 0.648 9 V HN 0.776 nan 8.190 nan 0.000 0.447 10 S N -0.346 115.338 115.700 -0.027 0.000 2.382 10 S HA -0.300 4.182 4.470 0.020 0.000 0.228 10 S C 1.879 176.435 174.600 -0.072 0.000 1.027 10 S CA 1.687 59.868 58.200 -0.033 0.000 0.991 10 S CB -0.500 62.647 63.200 -0.087 0.000 0.823 10 S HN 0.703 nan 8.310 nan 0.000 0.469 11 Q N 1.118 120.847 119.800 -0.118 0.000 2.119 11 Q HA 0.094 4.446 4.340 0.020 0.000 0.201 11 Q C 2.604 178.577 176.000 -0.044 0.000 0.972 11 Q CA 1.393 57.143 55.803 -0.089 0.000 0.847 11 Q CB -0.491 28.186 28.738 -0.101 0.000 0.903 11 Q HN 0.786 nan 8.270 nan 0.000 0.433 12 A N 1.005 123.807 122.820 -0.031 0.000 1.929 12 A HA -0.202 4.130 4.320 0.020 0.000 0.216 12 A C 1.662 179.243 177.584 -0.005 0.000 1.176 12 A CA 1.624 53.653 52.037 -0.013 0.000 0.628 12 A CB -0.425 18.572 19.000 -0.005 0.000 0.816 12 A HN 0.337 nan 8.150 nan 0.000 0.444 13 D N -0.739 119.661 120.400 0.000 0.000 2.144 13 D HA -0.110 4.542 4.640 0.020 0.000 0.199 13 D C 1.820 178.124 176.300 0.007 0.000 0.984 13 D CA 1.837 55.843 54.000 0.010 0.000 0.834 13 D CB -0.166 40.648 40.800 0.023 0.000 0.955 13 D HN 0.325 nan 8.370 nan 0.000 0.465 14 T N -0.552 114.003 114.554 0.002 0.000 2.881 14 T HA -0.084 4.278 4.350 0.020 0.000 0.270 14 T C 1.755 176.455 174.700 -0.000 0.000 1.068 14 T CA 0.925 63.026 62.100 0.002 0.000 1.131 14 T CB -0.082 68.783 68.868 -0.005 0.000 0.871 14 T HN 0.192 nan 8.240 nan 0.000 0.479 15 R N -0.071 120.427 120.500 -0.003 0.000 2.334 15 R HA 0.279 4.631 4.340 0.020 0.000 0.216 15 R C 1.544 177.844 176.300 -0.000 0.000 0.905 15 R CA 0.333 56.431 56.100 -0.003 0.000 1.064 15 R CB 0.371 30.667 30.300 -0.006 0.000 1.046 15 R HN 0.361 nan 8.270 nan 0.000 0.508 16 G N 2.066 110.867 108.800 0.002 0.000 2.249 16 G HA2 -0.304 3.668 3.960 0.020 0.000 0.273 16 G HA3 -0.304 3.668 3.960 0.020 0.000 0.273 16 G C -0.459 174.443 174.900 0.002 0.000 1.036 16 G CA 0.446 45.549 45.100 0.003 0.000 0.824 16 G HN 0.412 nan 8.290 nan 0.000 0.504 17 E N -0.789 119.412 120.200 0.002 0.000 2.277 17 E HA 0.656 5.018 4.350 0.020 0.000 0.266 17 E C 0.475 177.076 176.600 0.003 0.000 0.901 17 E CA -1.115 55.286 56.400 0.001 0.000 0.782 17 E CB 1.225 30.924 29.700 -0.001 0.000 1.228 17 E HN 0.273 nan 8.360 nan 0.000 0.424 18 M N 1.662 121.264 119.600 0.003 0.000 2.255 18 M HA 0.236 4.728 4.480 0.020 0.000 0.336 18 M C 0.069 176.372 176.300 0.005 0.000 1.135 18 M CA -0.512 54.790 55.300 0.004 0.000 1.145 18 M CB 0.494 33.096 32.600 0.003 0.000 1.473 18 M HN 0.311 nan 8.290 nan 0.000 0.462 19 L N 1.866 123.094 121.223 0.008 0.000 2.573 19 L HA -0.054 4.298 4.340 0.020 0.000 0.290 19 L C 0.953 177.827 176.870 0.008 0.000 1.247 19 L CA 0.036 54.882 54.840 0.010 0.000 0.876 19 L CB 0.129 42.200 42.059 0.020 0.000 1.123 19 L HN 0.891 nan 8.230 nan 0.000 0.505 20 S N 1.302 117.005 115.700 0.005 0.000 2.641 20 S HA 0.147 4.628 4.470 0.020 0.000 0.261 20 S C 1.066 175.670 174.600 0.007 0.000 1.257 20 S CA -0.304 57.898 58.200 0.004 0.000 0.983 20 S CB 1.227 64.427 63.200 0.001 0.000 0.990 20 S HN 0.633 nan 8.310 nan 0.000 0.572 21 T N 1.252 115.809 114.554 0.005 0.000 2.777 21 T HA 0.022 4.384 4.350 0.020 0.000 0.266 21 T C 2.161 176.865 174.700 0.007 0.000 1.040 21 T CA 1.336 63.440 62.100 0.006 0.000 1.141 21 T CB -0.962 67.909 68.868 0.004 0.000 0.868 21 T HN 0.794 nan 8.240 nan 0.000 0.444 22 A N 1.428 124.250 122.820 0.004 0.000 1.972 22 A HA -0.167 4.165 4.320 0.020 0.000 0.219 22 A C 2.269 179.855 177.584 0.004 0.000 1.169 22 A CA 1.403 53.441 52.037 0.002 0.000 0.635 22 A CB -0.525 18.474 19.000 -0.001 0.000 0.810 22 A HN 0.571 nan 8.150 nan 0.000 0.446 23 Q N -0.677 119.126 119.800 0.006 0.000 2.062 23 Q HA 0.046 4.398 4.340 0.020 0.000 0.196 23 Q C 2.031 178.047 176.000 0.025 0.000 0.967 23 Q CA 1.210 57.019 55.803 0.010 0.000 0.832 23 Q CB -0.226 28.518 28.738 0.009 0.000 0.899 23 Q HN 0.694 nan 8.270 nan 0.000 0.442 24 I N 1.428 122.016 120.570 0.030 0.000 2.286 24 I HA -0.261 3.921 4.170 0.020 0.000 0.248 24 I C 1.453 177.597 176.117 0.044 0.000 1.115 24 I CA 0.956 62.283 61.300 0.045 0.000 1.392 24 I CB -0.258 37.762 38.000 0.033 0.000 1.065 24 I HN 0.168 nan 8.210 nan 0.000 0.418 25 D N 1.161 121.577 120.400 0.027 0.000 2.144 25 D HA -0.138 4.514 4.640 0.020 0.000 0.199 25 D C 2.266 178.578 176.300 0.020 0.000 0.984 25 D CA 1.462 55.475 54.000 0.022 0.000 0.834 25 D CB -0.146 40.662 40.800 0.012 0.000 0.955 25 D HN 0.333 nan 8.370 nan 0.000 0.465 26 A N 0.763 123.591 122.820 0.013 0.000 1.908 26 A HA -0.137 4.195 4.320 0.020 0.000 0.218 26 A C 2.381 179.965 177.584 -0.000 0.000 1.181 26 A CA 0.971 53.008 52.037 -0.001 0.000 0.627 26 A CB -0.772 18.222 19.000 -0.011 0.000 0.818 26 A HN 0.218 nan 8.150 nan 0.000 0.445 27 L N -0.603 120.637 121.223 0.028 0.000 2.093 27 L HA -0.131 4.221 4.340 0.020 0.000 0.208 27 L C 2.785 179.719 176.870 0.106 0.000 1.085 27 L CA 1.317 56.194 54.840 0.061 0.000 0.755 27 L CB -0.454 41.727 42.059 0.203 0.000 0.904 27 L HN 0.311 nan 8.230 nan 0.000 0.435 28 S N -0.501 115.251 115.700 0.086 0.000 2.382 28 S HA -0.207 4.275 4.470 0.020 0.000 0.228 28 S C 1.943 176.570 174.600 0.045 0.000 1.027 28 S CA 1.164 59.407 58.200 0.072 0.000 0.991 28 S CB -0.152 63.077 63.200 0.047 0.000 0.823 28 S HN 0.464 nan 8.310 nan 0.000 0.469 29 Q N 0.531 120.346 119.800 0.025 0.000 2.084 29 Q HA -0.059 4.293 4.340 0.020 0.000 0.202 29 Q C 2.235 178.237 176.000 0.003 0.000 0.978 29 Q CA 1.318 57.127 55.803 0.010 0.000 0.844 29 Q CB -0.296 28.442 28.738 0.000 0.000 0.898 29 Q HN 0.567 nan 8.270 nan 0.000 0.426 30 M N 0.314 119.907 119.600 -0.011 0.000 2.117 30 M HA -0.162 4.330 4.480 0.020 0.000 0.262 30 M C 1.901 178.198 176.300 -0.006 0.000 1.065 30 M CA 1.290 56.566 55.300 -0.039 0.000 1.114 30 M CB 0.067 32.595 32.600 -0.120 0.000 1.361 30 M HN 0.063 nan 8.290 nan 0.000 0.408 31 V N 1.164 121.108 119.914 0.049 0.000 2.295 31 V HA -0.244 3.888 4.120 0.020 0.000 0.246 31 V C 2.767 178.886 176.094 0.043 0.000 1.049 31 V CA 1.982 64.332 62.300 0.083 0.000 1.024 31 V CB -1.489 30.411 31.823 0.129 0.000 0.648 31 V HN 0.676 nan 8.190 nan 0.000 0.447 32 A N -0.536 122.303 122.820 0.033 0.000 1.978 32 A HA -0.216 4.116 4.320 0.020 0.000 0.220 32 A C 1.998 179.590 177.584 0.015 0.000 1.170 32 A CA 1.825 53.874 52.037 0.021 0.000 0.636 32 A CB -0.338 18.673 19.000 0.018 0.000 0.810 32 A HN 0.682 nan 8.150 nan 0.000 0.448 33 E N -0.109 120.097 120.200 0.010 0.000 2.501 33 E HA 0.010 4.372 4.350 0.020 0.000 0.201 33 E C 1.658 178.260 176.600 0.004 0.000 1.016 33 E CA 0.465 56.869 56.400 0.006 0.000 0.920 33 E CB 0.153 29.854 29.700 0.002 0.000 1.023 33 E HN 0.746 nan 8.360 nan 0.000 0.474 34 S N 0.904 116.606 115.700 0.002 0.000 2.420 34 S HA -0.248 4.234 4.470 0.020 0.000 0.237 34 S C 1.553 176.155 174.600 0.003 0.000 1.023 34 S CA 1.322 59.517 58.200 -0.008 0.000 0.991 34 S CB -0.447 62.749 63.200 -0.008 0.000 0.792 34 S HN 0.294 nan 8.310 nan 0.000 0.488 35 N N 1.695 120.403 118.700 0.013 0.000 2.120 35 N HA -0.095 4.657 4.740 0.020 0.000 0.188 35 N C 1.819 177.345 175.510 0.027 0.000 1.024 35 N CA 1.520 54.583 53.050 0.022 0.000 0.852 35 N CB -0.167 38.333 38.487 0.021 0.000 1.003 35 N HN 0.540 nan 8.380 nan 0.000 0.424 36 K N 0.792 121.206 120.400 0.024 0.000 2.148 36 K HA -0.122 4.210 4.320 0.020 0.000 0.204 36 K C 2.072 178.696 176.600 0.039 0.000 1.050 36 K CA 0.647 56.951 56.287 0.029 0.000 0.942 36 K CB -0.090 32.424 32.500 0.023 0.000 0.724 36 K HN 0.175 nan 8.250 nan 0.000 0.446 37 R N 1.445 121.964 120.500 0.031 0.000 2.081 37 R HA -0.083 4.269 4.340 0.020 0.000 0.235 37 R C 2.123 178.464 176.300 0.069 0.000 1.131 37 R CA 1.083 57.208 56.100 0.041 0.000 0.960 37 R CB -0.162 30.142 30.300 0.006 0.000 0.856 37 R HN 0.147 nan 8.270 nan 0.000 0.436 38 L N 0.422 121.682 121.223 0.061 0.000 2.156 38 L HA -0.139 4.213 4.340 0.020 0.000 0.208 38 L C 1.915 178.845 176.870 0.099 0.000 1.095 38 L CA 0.907 55.809 54.840 0.104 0.000 0.770 38 L CB -0.401 41.711 42.059 0.088 0.000 0.914 38 L HN 0.211 nan 8.230 nan 0.000 0.439 39 D N 0.356 120.799 120.400 0.071 0.000 2.144 39 D HA -0.132 4.520 4.640 0.020 0.000 0.200 39 D C 2.221 178.563 176.300 0.070 0.000 0.978 39 D CA 1.455 55.493 54.000 0.063 0.000 0.833 39 D CB 0.179 41.007 40.800 0.047 0.000 0.961 39 D HN 0.293 nan 8.370 nan 0.000 0.470 40 A N 0.630 123.496 122.820 0.078 0.000 1.902 40 A HA -0.123 4.209 4.320 0.020 0.000 0.217 40 A C 2.548 180.194 177.584 0.103 0.000 1.181 40 A CA 1.083 53.173 52.037 0.089 0.000 0.623 40 A CB -0.660 18.398 19.000 0.096 0.000 0.818 40 A HN 0.132 nan 8.150 nan 0.000 0.443 41 V N 1.045 121.034 119.914 0.124 0.000 2.261 41 V HA -0.295 3.837 4.120 0.020 0.000 0.246 41 V C 2.470 178.620 176.094 0.093 0.000 1.047 41 V CA 2.207 64.587 62.300 0.134 0.000 1.015 41 V CB -1.029 30.924 31.823 0.218 0.000 0.642 41 V HN 0.810 nan 8.190 nan 0.000 0.446 42 N N 0.018 118.771 118.700 0.089 0.000 2.104 42 N HA -0.223 4.529 4.740 0.020 0.000 0.190 42 N C 2.128 177.667 175.510 0.049 0.000 1.024 42 N CA 1.435 54.522 53.050 0.062 0.000 0.853 42 N CB -0.006 38.517 38.487 0.060 0.000 1.008 42 N HN 0.431 nan 8.380 nan 0.000 0.424 43 R N 0.317 120.850 120.500 0.055 0.000 2.066 43 R HA -0.017 4.335 4.340 0.020 0.000 0.232 43 R C 2.406 178.735 176.300 0.048 0.000 1.131 43 R CA 1.175 57.303 56.100 0.047 0.000 0.955 43 R CB -0.206 30.123 30.300 0.048 0.000 0.851 43 R HN 0.337 nan 8.270 nan 0.000 0.432 44 I N 0.048 120.656 120.570 0.063 0.000 2.202 44 I HA -0.233 3.949 4.170 0.020 0.000 0.242 44 I C 2.079 178.222 176.117 0.043 0.000 1.091 44 I CA 1.314 62.656 61.300 0.069 0.000 1.368 44 I CB -0.436 37.627 38.000 0.105 0.000 1.058 44 I HN 0.172 nan 8.210 nan 0.000 0.410 45 T N 0.104 114.677 114.554 0.031 0.000 2.746 45 T HA -0.146 4.216 4.350 0.020 0.000 0.267 45 T C 1.988 176.692 174.700 0.007 0.000 1.039 45 T CA 1.726 63.830 62.100 0.007 0.000 1.142 45 T CB -0.189 68.680 68.868 0.000 0.000 0.866 45 T HN 0.262 nan 8.240 nan 0.000 0.444 46 S N 1.568 117.278 115.700 0.016 0.000 2.507 46 S HA 0.007 4.489 4.470 0.020 0.000 0.235 46 S C 1.195 175.802 174.600 0.012 0.000 0.988 46 S CA 0.633 58.840 58.200 0.013 0.000 0.944 46 S CB -0.198 63.013 63.200 0.017 0.000 0.762 46 S HN 0.519 nan 8.310 nan 0.000 0.526 47 N N 0.231 118.940 118.700 0.015 0.000 2.291 47 N HA 0.428 5.180 4.740 0.020 0.000 0.244 47 N C 1.071 176.588 175.510 0.013 0.000 1.216 47 N CA 0.293 53.350 53.050 0.013 0.000 0.879 47 N CB 0.398 38.895 38.487 0.015 0.000 1.167 47 N HN 0.225 nan 8.380 nan 0.000 0.515 48 A N 0.204 123.030 122.820 0.009 0.000 1.873 48 A HA -0.191 4.141 4.320 0.020 0.000 0.218 48 A C 2.213 179.800 177.584 0.004 0.000 1.193 48 A CA 1.932 53.972 52.037 0.006 0.000 0.629 48 A CB -0.786 18.207 19.000 -0.011 0.000 0.826 48 A HN 0.279 nan 8.150 nan 0.000 0.447 49 S N -0.629 115.072 115.700 0.002 0.000 2.365 49 S HA -0.166 4.316 4.470 0.020 0.000 0.225 49 S C 2.074 176.676 174.600 0.004 0.000 1.039 49 S CA 1.947 60.148 58.200 0.003 0.000 1.033 49 S CB -0.663 62.539 63.200 0.003 0.000 0.887 49 S HN 0.722 nan 8.310 nan 0.000 0.447 50 T N 2.367 116.922 114.554 0.003 0.000 2.737 50 T HA 0.047 4.409 4.350 0.020 0.000 0.265 50 T C 1.774 176.470 174.700 -0.006 0.000 1.038 50 T CA 1.110 63.210 62.100 -0.001 0.000 1.144 50 T CB -0.400 68.467 68.868 -0.001 0.000 0.866 50 T HN 0.295 nan 8.240 nan 0.000 0.434 51 I N 0.726 121.294 120.570 -0.003 0.000 2.179 51 I HA -0.166 4.016 4.170 0.020 0.000 0.242 51 I C 2.465 178.573 176.117 -0.015 0.000 1.088 51 I CA 0.971 62.265 61.300 -0.010 0.000 1.357 51 I CB -0.456 37.550 38.000 0.009 0.000 1.051 51 I HN 0.089 nan 8.210 nan 0.000 0.409 52 V N 0.846 120.759 119.914 -0.002 0.000 2.270 52 V HA -0.275 3.857 4.120 0.020 0.000 0.245 52 V C 2.666 178.748 176.094 -0.019 0.000 1.043 52 V CA 2.297 64.594 62.300 -0.005 0.000 1.014 52 V CB -0.844 30.984 31.823 0.009 0.000 0.645 52 V HN 0.606 nan 8.190 nan 0.000 0.447 53 S N 0.351 116.048 115.700 -0.006 0.000 2.368 53 S HA -0.261 4.221 4.470 0.020 0.000 0.225 53 S C 1.717 176.305 174.600 -0.021 0.000 1.030 53 S CA 2.071 60.272 58.200 0.000 0.000 0.999 53 S CB -0.992 62.216 63.200 0.014 0.000 0.844 53 S HN 0.716 nan 8.310 nan 0.000 0.459 54 N N 1.987 120.670 118.700 -0.028 0.000 2.142 54 N HA 0.038 4.790 4.740 0.020 0.000 0.186 54 N C 2.056 177.522 175.510 -0.074 0.000 1.023 54 N CA 0.961 53.988 53.050 -0.039 0.000 0.852 54 N CB -0.369 38.098 38.487 -0.034 0.000 0.998 54 N HN 0.596 nan 8.380 nan 0.000 0.424 55 A N 1.181 123.948 122.820 -0.089 0.000 1.898 55 A HA 0.053 4.385 4.320 0.020 0.000 0.216 55 A C 2.310 179.762 177.584 -0.221 0.000 1.181 55 A CA 1.502 53.462 52.037 -0.128 0.000 0.620 55 A CB -0.673 18.264 19.000 -0.105 0.000 0.819 55 A HN 0.336 nan 8.150 nan 0.000 0.442 56 A N -0.193 122.479 122.820 -0.246 0.000 1.902 56 A HA -0.148 4.184 4.320 0.020 0.000 0.217 56 A C 2.233 179.422 177.584 -0.658 0.000 1.181 56 A CA 1.754 53.480 52.037 -0.519 0.000 0.623 56 A CB -0.486 18.363 19.000 -0.252 0.000 0.818 56 A HN 0.545 nan 8.150 nan 0.000 0.443 57 R N -0.393 119.978 120.500 -0.214 0.000 2.073 57 R HA -0.106 4.246 4.340 0.020 0.000 0.234 57 R C 2.393 178.644 176.300 -0.081 0.000 1.134 57 R CA 1.842 57.918 56.100 -0.040 0.000 0.952 57 R CB -0.375 29.936 30.300 0.019 0.000 0.850 57 R HN 0.449 nan 8.270 nan 0.000 0.433 58 S N 0.688 116.316 115.700 -0.120 0.000 2.368 58 S HA -0.139 4.343 4.470 0.020 0.000 0.225 58 S C 1.683 176.212 174.600 -0.118 0.000 1.030 58 S CA 1.208 59.353 58.200 -0.091 0.000 0.999 58 S CB -0.297 62.850 63.200 -0.088 0.000 0.844 58 S HN 0.317 nan 8.310 nan 0.000 0.459 59 L N 0.915 121.989 121.223 -0.248 0.000 2.046 59 L HA -0.033 4.319 4.340 0.020 0.000 0.208 59 L C 1.679 178.476 176.870 -0.122 0.000 1.077 59 L CA 1.924 56.610 54.840 -0.256 0.000 0.747 59 L CB -0.811 40.987 42.059 -0.435 0.000 0.896 59 L HN 0.206 nan 8.230 nan 0.000 0.432 60 F N -0.016 119.932 119.950 -0.004 0.000 2.259 60 F HA 0.078 4.621 4.527 0.026 0.000 0.298 60 F C 2.550 178.350 175.800 -0.000 0.000 1.088 60 F CA 0.665 58.665 58.000 0.000 0.000 1.358 60 F CB -1.654 37.349 39.000 0.006 0.000 1.040 60 F HN 0.193 nan 8.300 nan 0.000 0.505 61 A N -0.466 122.450 122.820 0.160 0.000 1.968 61 A HA -0.160 4.172 4.320 0.020 0.000 0.217 61 A C 2.177 179.795 177.584 0.057 0.000 1.169 61 A CA 1.505 53.597 52.037 0.091 0.000 0.638 61 A CB -0.701 18.332 19.000 0.055 0.000 0.812 61 A HN 0.404 nan 8.150 nan 0.000 0.446 62 E N -0.765 119.460 120.200 0.040 0.000 2.299 62 E HA -0.037 4.325 4.350 0.020 0.000 0.193 62 E C 0.258 176.878 176.600 0.033 0.000 0.998 62 E CA 0.436 56.848 56.400 0.020 0.000 0.851 62 E CB 0.081 29.778 29.700 -0.006 0.000 0.795 62 E HN 0.668 nan 8.360 nan 0.000 0.492 63 Q N 0.181 120.020 119.800 0.065 0.000 3.300 63 Q HA 0.151 4.503 4.340 0.020 0.000 0.271 63 Q C -2.170 173.890 176.000 0.100 0.000 0.926 63 Q CA -1.476 54.369 55.803 0.071 0.000 0.788 63 Q CB 1.678 30.458 28.738 0.069 0.000 1.385 63 Q HN 0.158 nan 8.270 nan 0.000 0.424 64 P HA -0.265 nan 4.420 nan 0.000 0.221 64 P C 1.093 178.408 177.300 0.024 0.000 1.145 64 P CA 1.269 64.400 63.100 0.051 0.000 0.795 64 P CB 0.349 32.067 31.700 0.029 0.000 0.775 65 Q N -0.009 119.805 119.800 0.023 0.000 2.364 65 Q HA -0.068 4.284 4.340 0.020 0.000 0.207 65 Q C 2.077 178.082 176.000 0.009 0.000 0.970 65 Q CA 0.943 56.748 55.803 0.004 0.000 0.888 65 Q CB -1.263 27.477 28.738 0.004 0.000 0.951 65 Q HN 0.324 nan 8.270 nan 0.000 0.469 66 L N 0.818 122.065 121.223 0.039 0.000 2.109 66 L HA -0.027 4.325 4.340 0.020 0.000 0.207 66 L C 2.469 179.319 176.870 -0.033 0.000 1.086 66 L CA 1.192 56.058 54.840 0.042 0.000 0.760 66 L CB -0.373 41.781 42.059 0.159 0.000 0.910 66 L HN 0.255 nan 8.230 nan 0.000 0.437 67 I N -3.132 117.389 120.570 -0.081 0.000 3.860 67 I HA 0.289 4.471 4.170 0.020 0.000 0.319 67 I C 1.189 177.296 176.117 -0.017 0.000 1.279 67 I CA -0.383 60.849 61.300 -0.114 0.000 1.220 67 I CB -0.230 37.622 38.000 -0.247 0.000 1.027 67 I HN -0.043 nan 8.210 nan 0.000 0.428 68 A N 2.445 125.230 122.820 -0.059 0.000 2.425 68 A HA 0.429 4.761 4.320 0.020 0.000 0.242 68 A C -2.271 175.119 177.584 -0.324 0.000 1.077 68 A CA -0.998 50.958 52.037 -0.137 0.000 0.781 68 A CB -0.694 18.242 19.000 -0.107 0.000 1.020 68 A HN 0.111 nan 8.150 nan 0.000 0.494 69 P HA 0.168 nan 4.420 nan 0.000 0.263 69 P C 1.107 178.057 177.300 -0.584 0.000 1.175 69 P CA 2.160 64.501 63.100 -1.264 0.000 0.761 69 P CB 0.472 31.689 31.700 -0.806 0.000 0.794 70 G N 1.700 110.260 108.800 -0.402 0.000 2.268 70 G HA2 -0.189 3.783 3.960 0.020 0.000 0.240 70 G HA3 -0.189 3.783 3.960 0.020 0.000 0.240 70 G C 0.730 175.630 174.900 -0.001 0.000 1.010 70 G CA -0.064 44.983 45.100 -0.087 0.000 0.618 70 G HN 0.888 nan 8.290 nan 0.000 0.516 76 Y N 2.727 122.959 120.300 -0.114 0.000 2.336 76 Y HA 0.459 5.006 4.550 -0.005 0.000 0.331 76 Y C 0.792 176.649 175.900 -0.071 0.000 1.211 76 Y CA 1.318 59.357 58.100 -0.102 0.000 1.346 76 Y CB 0.610 39.025 38.460 -0.075 0.000 1.271 76 Y HN 1.376 nan 8.280 nan 0.000 0.538 77 T N 0.919 114.842 114.554 -1.052 0.000 0.541 77 T HA -0.171 4.191 4.350 0.020 0.000 0.774 77 T C 0.413 174.900 174.700 -0.355 0.000 0.992 77 T CA 0.021 61.666 62.100 -0.758 0.000 4.077 77 T CB -1.641 66.931 68.868 -0.494 0.000 2.303 77 T HN 0.765 nan 8.240 nan 0.000 0.398 78 S N 0.974 116.524 115.700 -0.251 0.000 2.382 78 S HA -0.118 4.364 4.470 0.020 0.000 0.228 78 S C 2.053 176.591 174.600 -0.104 0.000 1.027 78 S CA 1.252 59.364 58.200 -0.146 0.000 0.991 78 S CB -0.382 62.755 63.200 -0.105 0.000 0.823 78 S HN 0.725 nan 8.310 nan 0.000 0.469 79 R N 1.224 121.664 120.500 -0.100 0.000 2.081 79 R HA 0.001 4.353 4.340 0.020 0.000 0.235 79 R C 2.300 178.573 176.300 -0.045 0.000 1.131 79 R CA 1.152 57.216 56.100 -0.059 0.000 0.960 79 R CB -0.186 30.083 30.300 -0.051 0.000 0.856 79 R HN 0.341 nan 8.270 nan 0.000 0.436 80 R N -0.162 120.299 120.500 -0.065 0.000 2.092 80 R HA -0.119 4.233 4.340 0.020 0.000 0.231 80 R C 2.261 178.547 176.300 -0.024 0.000 1.119 80 R CA 1.391 57.471 56.100 -0.034 0.000 0.970 80 R CB -0.360 29.917 30.300 -0.038 0.000 0.864 80 R HN 0.176 nan 8.270 nan 0.000 0.440 81 M N 0.992 120.554 119.600 -0.063 0.000 2.117 81 M HA -0.051 4.441 4.480 0.020 0.000 0.262 81 M C 2.090 178.400 176.300 0.016 0.000 1.065 81 M CA 1.738 57.010 55.300 -0.047 0.000 1.114 81 M CB -0.376 32.161 32.600 -0.105 0.000 1.361 81 M HN 0.084 nan 8.290 nan 0.000 0.408 82 A N -0.236 122.583 122.820 -0.001 0.000 1.933 82 A HA 0.101 4.433 4.320 0.020 0.000 0.218 82 A C 2.371 179.977 177.584 0.036 0.000 1.175 82 A CA 1.944 53.991 52.037 0.017 0.000 0.628 82 A CB -1.366 17.634 19.000 0.000 0.000 0.814 82 A HN 0.669 nan 8.150 nan 0.000 0.444 83 A N -1.193 121.648 122.820 0.036 0.000 1.898 83 A HA -0.168 4.164 4.320 0.020 0.000 0.216 83 A C 2.387 180.020 177.584 0.083 0.000 1.181 83 A CA 1.559 53.630 52.037 0.056 0.000 0.620 83 A CB -1.353 17.679 19.000 0.053 0.000 0.819 83 A HN 0.785 nan 8.150 nan 0.000 0.442 84 C N -0.412 118.943 119.300 0.090 0.000 2.429 84 C HA -0.007 4.465 4.460 0.020 0.000 0.277 84 C C 2.619 177.685 174.990 0.127 0.000 1.262 84 C CA 1.124 60.215 59.018 0.123 0.000 1.733 84 C CB -1.571 26.273 27.740 0.173 0.000 2.010 84 C HN 0.578 nan 8.230 nan 0.000 0.483 85 L N 0.636 121.934 121.223 0.124 0.000 2.046 85 L HA -0.124 4.228 4.340 0.020 0.000 0.208 85 L C 3.023 179.935 176.870 0.071 0.000 1.077 85 L CA 1.909 56.809 54.840 0.100 0.000 0.747 85 L CB -0.876 41.237 42.059 0.091 0.000 0.896 85 L HN 0.404 nan 8.230 nan 0.000 0.432 86 R N 0.390 120.930 120.500 0.066 0.000 2.081 86 R HA -0.197 4.155 4.340 0.020 0.000 0.235 86 R C 1.765 178.107 176.300 0.071 0.000 1.131 86 R CA 2.072 58.206 56.100 0.056 0.000 0.960 86 R CB -0.219 30.113 30.300 0.052 0.000 0.856 86 R HN 0.302 nan 8.270 nan 0.000 0.436 87 D N 0.244 120.702 120.400 0.098 0.000 2.117 87 D HA -0.176 4.476 4.640 0.020 0.000 0.197 87 D C 1.980 178.346 176.300 0.110 0.000 0.987 87 D CA 1.229 55.306 54.000 0.128 0.000 0.829 87 D CB -0.090 40.824 40.800 0.190 0.000 0.961 87 D HN 0.204 nan 8.370 nan 0.000 0.460 88 M N 0.210 119.862 119.600 0.087 0.000 2.086 88 M HA -0.138 4.353 4.480 0.020 0.000 0.261 88 M C 2.189 178.524 176.300 0.058 0.000 1.067 88 M CA 1.234 56.575 55.300 0.068 0.000 1.116 88 M CB -0.932 31.691 32.600 0.038 0.000 1.348 88 M HN 0.142 nan 8.290 nan 0.000 0.407 89 E N 0.594 120.817 120.200 0.039 0.000 2.072 89 E HA -0.150 4.212 4.350 0.020 0.000 0.191 89 E C 2.057 178.646 176.600 -0.018 0.000 0.985 89 E CA 0.935 57.339 56.400 0.007 0.000 0.801 89 E CB 0.005 29.704 29.700 -0.001 0.000 0.750 89 E HN 0.456 nan 8.360 nan 0.000 0.452 90 I N 0.848 121.430 120.570 0.019 0.000 2.163 90 I HA -0.303 3.879 4.170 0.020 0.000 0.243 90 I C 2.378 178.547 176.117 0.087 0.000 1.085 90 I CA 1.090 62.414 61.300 0.040 0.000 1.347 90 I CB -0.204 37.870 38.000 0.123 0.000 1.044 90 I HN 0.230 nan 8.210 nan 0.000 0.408 91 I N 0.023 120.655 120.570 0.104 0.000 2.179 91 I HA -0.301 3.881 4.170 0.020 0.000 0.242 91 I C 2.503 178.637 176.117 0.029 0.000 1.088 91 I CA 1.161 62.525 61.300 0.106 0.000 1.357 91 I CB -0.295 37.776 38.000 0.118 0.000 1.051 91 I HN 0.235 nan 8.210 nan 0.000 0.409 92 L N 1.091 122.329 121.223 0.025 0.000 2.083 92 L HA -0.198 4.154 4.340 0.020 0.000 0.209 92 L C 2.609 179.387 176.870 -0.154 0.000 1.083 92 L CA 1.705 56.547 54.840 0.002 0.000 0.752 92 L CB -0.625 41.471 42.059 0.062 0.000 0.899 92 L HN 0.093 nan 8.230 nan 0.000 0.433 93 R N -1.934 118.412 120.500 -0.258 0.000 2.073 93 R HA -0.220 4.132 4.340 0.020 0.000 0.234 93 R C 2.210 177.972 176.300 -0.897 0.000 1.134 93 R CA 1.957 57.707 56.100 -0.583 0.000 0.952 93 R CB -0.529 29.363 30.300 -0.680 0.000 0.850 93 R HN 0.391 nan 8.270 nan 0.000 0.433 94 Y N -0.295 119.702 120.300 -0.505 0.000 2.352 94 Y HA -0.105 4.456 4.550 0.019 0.000 0.292 94 Y C 2.138 177.884 175.900 -0.257 0.000 1.136 94 Y CA 0.884 58.765 58.100 -0.365 0.000 1.227 94 Y CB 0.023 38.389 38.460 -0.156 0.000 0.991 94 Y HN -0.078 nan 8.280 nan 0.000 0.545 95 V N -0.477 119.333 119.914 -0.174 0.000 2.379 95 V HA -0.268 3.864 4.120 0.020 0.000 0.245 95 V C 2.450 178.431 176.094 -0.188 0.000 1.044 95 V CA 2.297 64.433 62.300 -0.274 0.000 1.036 95 V CB -1.168 30.297 31.823 -0.595 0.000 0.664 95 V HN 0.590 nan 8.190 nan 0.000 0.453 96 T N -2.388 112.070 114.554 -0.160 0.000 2.833 96 T HA -0.235 4.127 4.350 0.020 0.000 0.269 96 T C 1.869 176.626 174.700 0.095 0.000 1.054 96 T CA 1.486 63.566 62.100 -0.034 0.000 1.135 96 T CB -0.498 68.335 68.868 -0.058 0.000 0.869 96 T HN 0.369 nan 8.240 nan 0.000 0.466 97 Y N 2.300 122.549 120.300 -0.085 0.000 2.114 97 Y HA 0.207 4.769 4.550 0.020 0.000 0.284 97 Y C 3.180 179.069 175.900 -0.019 0.000 1.143 97 Y CA 0.066 58.136 58.100 -0.050 0.000 1.135 97 Y CB -1.527 36.898 38.460 -0.060 0.000 0.980 97 Y HN 0.353 nan 8.280 nan 0.000 0.499 98 A N -0.279 122.541 122.820 -0.001 0.000 1.908 98 A HA -0.164 4.168 4.320 0.020 0.000 0.218 98 A C 2.533 179.951 177.584 -0.276 0.000 1.181 98 A CA 2.159 53.989 52.037 -0.345 0.000 0.627 98 A CB -1.216 17.218 19.000 -0.942 0.000 0.818 98 A HN 0.248 nan 8.150 nan 0.000 0.445 99 V N -1.406 118.462 119.914 -0.077 0.000 2.343 99 V HA -0.236 3.896 4.120 0.020 0.000 0.247 99 V C 2.278 178.474 176.094 0.171 0.000 1.051 99 V CA 2.090 64.493 62.300 0.173 0.000 1.036 99 V CB -0.923 31.021 31.823 0.202 0.000 0.654 99 V HN 0.658 nan 8.190 nan 0.000 0.451 100 F N 1.349 121.320 119.950 0.035 0.000 2.186 100 F HA -0.036 4.504 4.527 0.020 0.000 0.299 100 F C 2.175 177.982 175.800 0.012 0.000 1.090 100 F CA 1.398 59.419 58.000 0.035 0.000 1.307 100 F CB -0.231 38.798 39.000 0.050 0.000 1.019 100 F HN 0.069 nan 8.300 nan 0.000 0.489 101 A N -0.177 122.728 122.820 0.140 0.000 2.072 101 A HA 0.305 4.637 4.320 0.020 0.000 0.216 101 A C 1.874 179.419 177.584 -0.066 0.000 1.156 101 A CA 0.798 52.846 52.037 0.019 0.000 0.701 101 A CB -1.282 17.771 19.000 0.088 0.000 0.816 101 A HN 0.969 nan 8.150 nan 0.000 0.458 102 G N -0.898 107.889 108.800 -0.022 0.000 2.176 102 G HA2 -0.187 3.785 3.960 0.020 0.000 0.252 102 G HA3 -0.187 3.785 3.960 0.020 0.000 0.252 102 G C -0.260 174.666 174.900 0.043 0.000 1.024 102 G CA 0.629 45.732 45.100 0.005 0.000 0.755 102 G HN 0.807 nan 8.290 nan 0.000 0.507 103 D N -2.058 118.360 120.400 0.029 0.000 2.886 103 D HA 0.654 5.306 4.640 0.020 0.000 0.216 103 D C 0.702 176.964 176.300 -0.063 0.000 1.256 103 D CA 0.406 54.435 54.000 0.049 0.000 0.844 103 D CB 0.690 41.527 40.800 0.062 0.000 1.669 103 D HN 0.518 nan 8.370 nan 0.000 0.513 104 A N 1.951 124.776 122.820 0.009 0.000 2.238 104 A HA 0.058 4.390 4.320 0.020 0.000 0.208 104 A C 1.924 179.500 177.584 -0.013 0.000 1.177 104 A CA 1.162 53.148 52.037 -0.085 0.000 0.804 104 A CB -0.588 18.497 19.000 0.141 0.000 0.823 104 A HN 0.569 nan 8.150 nan 0.000 0.482 105 S N -0.103 115.630 115.700 0.056 0.000 2.365 105 S HA -0.219 4.263 4.470 0.020 0.000 0.225 105 S C 1.818 176.432 174.600 0.023 0.000 1.039 105 S CA 1.517 59.768 58.200 0.084 0.000 1.033 105 S CB -1.260 62.069 63.200 0.214 0.000 0.887 105 S HN 0.604 nan 8.310 nan 0.000 0.447 106 V N 1.674 121.602 119.914 0.024 0.000 2.332 106 V HA -0.136 3.996 4.120 0.020 0.000 0.248 106 V C 2.402 178.499 176.094 0.004 0.000 1.055 106 V CA 2.190 64.516 62.300 0.043 0.000 1.038 106 V CB -0.676 31.222 31.823 0.125 0.000 0.651 106 V HN 0.565 nan 8.190 nan 0.000 0.450 107 L N 0.271 121.490 121.223 -0.005 0.000 2.017 107 L HA -0.109 4.243 4.340 0.020 0.000 0.208 107 L C 2.499 179.285 176.870 -0.141 0.000 1.073 107 L CA 2.215 57.010 54.840 -0.076 0.000 0.745 107 L CB -1.075 40.938 42.059 -0.076 0.000 0.894 107 L HN 0.333 nan 8.230 nan 0.000 0.432 108 E N 0.164 120.320 120.200 -0.073 0.000 2.023 108 E HA -0.219 4.143 4.350 0.020 0.000 0.196 108 E C 1.981 178.526 176.600 -0.091 0.000 1.003 108 E CA 1.663 58.028 56.400 -0.058 0.000 0.809 108 E CB -0.528 29.169 29.700 -0.006 0.000 0.755 108 E HN 0.566 nan 8.360 nan 0.000 0.449 109 D N 0.128 120.480 120.400 -0.080 0.000 2.104 109 D HA -0.133 4.519 4.640 0.020 0.000 0.194 109 D C 1.995 178.210 176.300 -0.143 0.000 0.994 109 D CA 1.168 55.115 54.000 -0.088 0.000 0.830 109 D CB -0.156 40.605 40.800 -0.065 0.000 0.959 109 D HN 0.134 nan 8.370 nan 0.000 0.452 110 R N -1.065 119.297 120.500 -0.231 0.000 2.265 110 R HA 0.199 4.550 4.340 0.020 0.000 0.194 110 R C 1.822 177.810 176.300 -0.520 0.000 0.931 110 R CA 0.099 56.004 56.100 -0.325 0.000 1.032 110 R CB 0.298 30.430 30.300 -0.281 0.000 0.980 110 R HN 0.210 nan 8.270 nan 0.000 0.497 111 C N -0.437 118.511 119.300 -0.586 0.000 2.374 111 C HA 0.285 4.757 4.460 0.020 0.000 0.412 111 C C 2.094 176.937 174.990 -0.244 0.000 1.421 111 C CA -0.176 58.542 59.018 -0.501 0.000 2.484 111 C CB -0.442 26.908 27.740 -0.649 0.000 2.598 111 C HN 0.337 nan 8.230 nan 0.000 0.584 112 L N 1.472 122.584 121.223 -0.184 0.000 2.131 112 L HA 0.072 4.424 4.340 0.020 0.000 0.206 112 L C 1.046 177.856 176.870 -0.100 0.000 1.087 112 L CA 0.638 55.413 54.840 -0.107 0.000 0.767 112 L CB -0.861 41.163 42.059 -0.058 0.000 0.917 112 L HN 0.461 nan 8.230 nan 0.000 0.441 113 N N 1.234 119.872 118.700 -0.104 0.000 2.418 113 N HA -0.039 4.713 4.740 0.020 0.000 0.277 113 N C 0.996 176.452 175.510 -0.089 0.000 1.317 113 N CA 1.300 54.302 53.050 -0.080 0.000 0.922 113 N CB 0.746 39.190 38.487 -0.073 0.000 1.194 113 N HN 0.433 nan 8.380 nan 0.000 0.485 114 G N 3.171 111.925 108.800 -0.076 0.000 2.217 114 G HA2 -0.299 3.673 3.960 0.020 0.000 0.246 114 G HA3 -0.299 3.673 3.960 0.020 0.000 0.246 114 G C 0.876 175.701 174.900 -0.124 0.000 0.990 114 G CA 0.289 45.340 45.100 -0.082 0.000 0.627 114 G HN 0.544 nan 8.290 nan 0.000 0.522 115 L N 1.405 122.530 121.223 -0.163 0.000 2.012 115 L HA 0.112 4.464 4.340 0.020 0.000 0.210 115 L C 2.735 179.426 176.870 -0.299 0.000 1.073 115 L CA 3.170 57.832 54.840 -0.296 0.000 0.748 115 L CB -0.702 41.189 42.059 -0.281 0.000 0.891 115 L HN 0.487 nan 8.230 nan 0.000 0.431 116 R N -0.689 119.745 120.500 -0.111 0.000 2.103 116 R HA -0.229 4.123 4.340 0.020 0.000 0.242 116 R C 1.983 178.286 176.300 0.005 0.000 1.142 116 R CA 1.926 58.027 56.100 0.003 0.000 0.960 116 R CB -0.121 30.198 30.300 0.031 0.000 0.858 116 R HN 0.391 nan 8.270 nan 0.000 0.439 117 E N -0.457 119.724 120.200 -0.032 0.000 2.150 117 E HA -0.089 4.273 4.350 0.020 0.000 0.193 117 E C 1.920 178.507 176.600 -0.022 0.000 0.985 117 E CA 1.738 58.129 56.400 -0.015 0.000 0.814 117 E CB -0.268 29.418 29.700 -0.023 0.000 0.752 117 E HN 0.315 nan 8.360 nan 0.000 0.466 118 T N 0.212 114.710 114.554 -0.093 0.000 2.708 118 T HA -0.148 4.214 4.350 0.020 0.000 0.266 118 T C 1.228 175.933 174.700 0.009 0.000 1.037 118 T CA 1.220 63.259 62.100 -0.101 0.000 1.146 118 T CB -0.379 68.347 68.868 -0.237 0.000 0.865 118 T HN 0.158 nan 8.240 nan 0.000 0.435 119 Y N 0.748 121.056 120.300 0.014 0.000 2.293 119 Y HA 0.094 4.656 4.550 0.019 0.000 0.291 119 Y C 2.098 178.008 175.900 0.018 0.000 1.137 119 Y CA -0.421 57.690 58.100 0.019 0.000 1.202 119 Y CB -0.987 37.486 38.460 0.022 0.000 0.990 119 Y HN 0.110 nan 8.280 nan 0.000 0.537 120 L N 0.193 121.518 121.223 0.169 0.000 2.046 120 L HA -0.108 4.244 4.340 0.020 0.000 0.208 120 L C 2.306 179.221 176.870 0.075 0.000 1.077 120 L CA 2.077 56.977 54.840 0.100 0.000 0.747 120 L CB -0.991 41.108 42.059 0.067 0.000 0.896 120 L HN 0.098 nan 8.230 nan 0.000 0.432 121 A N -1.343 121.516 122.820 0.065 0.000 2.119 121 A HA -0.020 4.312 4.320 0.020 0.000 0.217 121 A C 2.145 179.763 177.584 0.056 0.000 1.153 121 A CA 1.403 53.469 52.037 0.048 0.000 0.692 121 A CB -0.563 18.456 19.000 0.031 0.000 0.799 121 A HN 0.507 nan 8.150 nan 0.000 0.458 122 L N -2.217 119.057 121.223 0.084 0.000 2.298 122 L HA 0.254 4.606 4.340 0.020 0.000 0.209 122 L C 1.753 178.666 176.870 0.072 0.000 1.084 122 L CA 0.782 55.673 54.840 0.085 0.000 0.816 122 L CB 0.020 42.156 42.059 0.128 0.000 0.967 122 L HN 0.523 nan 8.230 nan 0.000 0.460 123 G N -0.094 108.752 108.800 0.076 0.000 2.148 123 G HA2 -0.214 3.758 3.960 0.020 0.000 0.203 123 G HA3 -0.214 3.758 3.960 0.020 0.000 0.203 123 G C 0.242 175.162 174.900 0.034 0.000 0.993 123 G CA 0.002 45.132 45.100 0.050 0.000 0.661 123 G HN 0.193 nan 8.290 nan 0.000 0.518 124 T N 3.745 118.323 114.554 0.040 0.000 2.779 124 T HA 0.468 4.829 4.350 0.020 0.000 0.296 124 T C -1.722 172.908 174.700 -0.117 0.000 0.938 124 T CA -0.300 61.759 62.100 -0.067 0.000 1.119 124 T CB 1.654 70.418 68.868 -0.174 0.000 0.891 124 T HN 0.241 nan 8.240 nan 0.000 0.526 125 P HA 0.113 nan 4.420 nan 0.000 0.267 125 P C 1.127 178.344 177.300 -0.138 0.000 1.328 125 P CA -0.106 62.946 63.100 -0.080 0.000 0.990 125 P CB 0.344 32.018 31.700 -0.044 0.000 1.168 126 G N 3.832 112.579 108.800 -0.089 0.000 2.450 126 G HA2 -0.278 3.694 3.960 0.020 0.000 0.220 126 G HA3 -0.278 3.694 3.960 0.020 0.000 0.220 126 G C 1.580 176.471 174.900 -0.016 0.000 1.130 126 G CA 0.883 45.955 45.100 -0.047 0.000 0.760 126 G HN 0.541 nan 8.290 nan 0.000 0.557 127 S N 0.432 116.127 115.700 -0.008 0.000 2.402 127 S HA -0.059 4.423 4.470 0.020 0.000 0.229 127 S C 2.392 176.983 174.600 -0.014 0.000 1.021 127 S CA 1.604 59.805 58.200 0.000 0.000 0.974 127 S CB -0.265 62.937 63.200 0.004 0.000 0.800 127 S HN 0.227 nan 8.310 nan 0.000 0.484 128 S N 1.390 117.070 115.700 -0.034 0.000 2.371 128 S HA 0.037 4.519 4.470 0.020 0.000 0.224 128 S C 1.974 176.544 174.600 -0.050 0.000 1.029 128 S CA 1.016 59.195 58.200 -0.035 0.000 0.978 128 S CB -0.539 62.645 63.200 -0.027 0.000 0.833 128 S HN 0.416 nan 8.310 nan 0.000 0.466 129 V N 2.335 122.201 119.914 -0.080 0.000 2.332 129 V HA -0.252 3.880 4.120 0.020 0.000 0.248 129 V C 2.665 178.760 176.094 0.002 0.000 1.055 129 V CA 1.785 64.049 62.300 -0.060 0.000 1.038 129 V CB -1.248 30.516 31.823 -0.097 0.000 0.651 129 V HN 0.539 nan 8.190 nan 0.000 0.450 130 A N -0.186 122.643 122.820 0.016 0.000 1.908 130 A HA -0.180 4.152 4.320 0.020 0.000 0.218 130 A C 2.378 179.968 177.584 0.010 0.000 1.181 130 A CA 2.182 54.239 52.037 0.034 0.000 0.627 130 A CB -0.742 18.279 19.000 0.036 0.000 0.818 130 A HN 0.359 nan 8.150 nan 0.000 0.445 131 V N -0.070 119.836 119.914 -0.013 0.000 2.407 131 V HA -0.185 3.947 4.120 0.020 0.000 0.248 131 V C 2.748 178.810 176.094 -0.054 0.000 1.055 131 V CA 1.882 64.163 62.300 -0.032 0.000 1.049 131 V CB -1.440 30.360 31.823 -0.038 0.000 0.662 131 V HN 0.627 nan 8.190 nan 0.000 0.455 132 G N -0.247 108.517 108.800 -0.060 0.000 2.404 132 G HA2 -0.178 3.794 3.960 0.020 0.000 0.215 132 G HA3 -0.178 3.794 3.960 0.020 0.000 0.215 132 G C 1.666 176.539 174.900 -0.044 0.000 1.174 132 G CA 1.117 46.167 45.100 -0.083 0.000 0.780 132 G HN 0.374 nan 8.290 nan 0.000 0.537 133 V N 1.651 121.572 119.914 0.011 0.000 2.343 133 V HA -0.083 4.049 4.120 0.020 0.000 0.247 133 V C 3.156 179.243 176.094 -0.013 0.000 1.051 133 V CA 2.015 64.359 62.300 0.073 0.000 1.036 133 V CB -1.061 30.853 31.823 0.151 0.000 0.654 133 V HN 0.437 nan 8.190 nan 0.000 0.451 134 G N -0.327 108.454 108.800 -0.031 0.000 2.442 134 G HA2 -0.260 3.712 3.960 0.020 0.000 0.219 134 G HA3 -0.260 3.712 3.960 0.020 0.000 0.219 134 G C 1.668 176.479 174.900 -0.148 0.000 1.141 134 G CA 0.916 45.966 45.100 -0.084 0.000 0.763 134 G HN 0.486 nan 8.290 nan 0.000 0.554 135 K N -0.375 119.951 120.400 -0.123 0.000 2.057 135 K HA 0.090 4.422 4.320 0.020 0.000 0.206 135 K C 2.662 179.157 176.600 -0.176 0.000 1.050 135 K CA 1.077 57.285 56.287 -0.132 0.000 0.935 135 K CB -0.222 32.211 32.500 -0.111 0.000 0.715 135 K HN 0.281 nan 8.250 nan 0.000 0.439 136 M N 0.916 120.406 119.600 -0.184 0.000 2.159 136 M HA -0.176 4.316 4.480 0.020 0.000 0.263 136 M C 2.330 178.317 176.300 -0.522 0.000 1.063 136 M CA 1.424 56.597 55.300 -0.211 0.000 1.110 136 M CB -0.304 32.264 32.600 -0.053 0.000 1.374 136 M HN 0.099 nan 8.290 nan 0.000 0.411 137 K N 1.351 121.258 120.400 -0.821 0.000 2.009 137 K HA -0.228 4.104 4.320 0.020 0.000 0.210 137 K C 1.800 178.055 176.600 -0.575 0.000 1.049 137 K CA 2.167 57.701 56.287 -1.255 0.000 0.929 137 K CB -0.119 31.908 32.500 -0.789 0.000 0.714 137 K HN 0.549 nan 8.250 nan 0.000 0.440 138 E N -0.035 119.969 120.200 -0.326 0.000 2.106 138 E HA -0.141 4.221 4.350 0.020 0.000 0.192 138 E C 1.963 178.475 176.600 -0.146 0.000 0.984 138 E CA 0.951 57.240 56.400 -0.186 0.000 0.806 138 E CB -0.298 29.326 29.700 -0.127 0.000 0.750 138 E HN 0.355 nan 8.360 nan 0.000 0.458 139 A N 1.979 124.708 122.820 -0.151 0.000 1.902 139 A HA -0.016 4.316 4.320 0.020 0.000 0.217 139 A C 2.542 180.081 177.584 -0.075 0.000 1.181 139 A CA 1.850 53.830 52.037 -0.095 0.000 0.623 139 A CB -0.825 18.124 19.000 -0.084 0.000 0.818 139 A HN 0.401 nan 8.150 nan 0.000 0.443 140 A N -0.141 122.613 122.820 -0.109 0.000 1.877 140 A HA -0.074 4.258 4.320 0.020 0.000 0.216 140 A C 2.193 179.781 177.584 0.006 0.000 1.186 140 A CA 1.562 53.588 52.037 -0.018 0.000 0.620 140 A CB -0.694 18.331 19.000 0.042 0.000 0.822 140 A HN 0.473 nan 8.150 nan 0.000 0.443 141 L N -0.750 120.450 121.223 -0.039 0.000 2.012 141 L HA -0.239 4.113 4.340 0.020 0.000 0.210 141 L C 3.119 179.987 176.870 -0.003 0.000 1.073 141 L CA 1.251 56.089 54.840 -0.004 0.000 0.748 141 L CB -0.617 41.423 42.059 -0.031 0.000 0.891 141 L HN 0.446 nan 8.230 nan 0.000 0.431 142 A N -0.034 122.772 122.820 -0.022 0.000 1.978 142 A HA -0.192 4.140 4.320 0.020 0.000 0.220 142 A C 2.225 179.808 177.584 -0.002 0.000 1.170 142 A CA 1.577 53.605 52.037 -0.014 0.000 0.636 142 A CB -0.682 18.304 19.000 -0.024 0.000 0.810 142 A HN 0.393 nan 8.150 nan 0.000 0.448 143 I N -0.730 119.841 120.570 0.003 0.000 2.315 143 I HA -0.178 4.004 4.170 0.020 0.000 0.248 143 I C 2.243 178.375 176.117 0.025 0.000 1.117 143 I CA 0.895 62.204 61.300 0.014 0.000 1.404 143 I CB -0.100 37.911 38.000 0.019 0.000 1.071 143 I HN 0.159 nan 8.210 nan 0.000 0.419 144 V N 0.949 120.883 119.914 0.035 0.000 2.453 144 V HA -0.196 3.936 4.120 0.020 0.000 0.247 144 V C 1.765 177.877 176.094 0.031 0.000 1.048 144 V CA 1.545 63.871 62.300 0.043 0.000 1.049 144 V CB -0.654 31.205 31.823 0.061 0.000 0.672 144 V HN 0.460 nan 8.190 nan 0.000 0.457 145 N N -0.026 118.687 118.700 0.021 0.000 2.467 145 N HA -0.028 4.724 4.740 0.020 0.000 0.184 145 N C 0.564 176.081 175.510 0.011 0.000 1.106 145 N CA 0.215 53.273 53.050 0.015 0.000 0.892 145 N CB -0.267 38.226 38.487 0.009 0.000 0.969 145 N HN 0.473 nan 8.380 nan 0.000 0.454 146 D N 2.304 122.711 120.400 0.012 0.000 2.412 146 D HA -0.006 4.646 4.640 0.020 0.000 0.257 146 D C -1.293 175.013 176.300 0.011 0.000 1.217 146 D CA -1.377 52.629 54.000 0.009 0.000 0.897 146 D CB 1.067 41.873 40.800 0.009 0.000 1.132 146 D HN 0.146 nan 8.370 nan 0.000 0.493 147 P HA 0.060 nan 4.420 nan 0.000 0.241 147 P C -0.098 177.207 177.300 0.009 0.000 1.191 147 P CA -0.060 63.046 63.100 0.009 0.000 0.771 147 P CB 0.191 31.895 31.700 0.007 0.000 0.929 148 A N 0.413 123.238 122.820 0.009 0.000 2.401 148 A HA 0.510 4.842 4.320 0.020 0.000 0.259 148 A C 1.364 178.954 177.584 0.010 0.000 1.103 148 A CA 0.378 52.420 52.037 0.008 0.000 0.789 148 A CB -0.793 18.211 19.000 0.007 0.000 1.035 148 A HN 0.271 nan 8.150 nan 0.000 0.491 149 G N 0.449 109.255 108.800 0.010 0.000 2.176 149 G HA2 -0.178 3.794 3.960 0.020 0.000 0.252 149 G HA3 -0.178 3.794 3.960 0.020 0.000 0.252 149 G C -0.111 174.797 174.900 0.014 0.000 1.024 149 G CA 0.711 45.818 45.100 0.012 0.000 0.755 149 G HN 1.506 nan 8.290 nan 0.000 0.507 150 I N -0.499 120.079 120.570 0.013 0.000 2.841 150 I HA 0.403 4.585 4.170 0.020 0.000 0.298 150 I C 0.203 176.328 176.117 0.014 0.000 1.304 150 I CA -0.765 60.544 61.300 0.015 0.000 1.019 150 I CB 1.608 39.619 38.000 0.018 0.000 1.282 150 I HN 0.012 nan 8.210 nan 0.000 0.432 151 T N 7.755 122.317 114.554 0.014 0.000 2.831 151 T HA 0.136 4.498 4.350 0.020 0.000 0.291 151 T C -2.247 172.460 174.700 0.012 0.000 0.981 151 T CA -0.347 61.760 62.100 0.012 0.000 1.174 151 T CB -0.429 68.447 68.868 0.013 0.000 0.929 151 T HN 0.349 nan 8.240 nan 0.000 0.532 152 P HA 0.419 nan 4.420 nan 0.000 0.267 152 P C 0.223 177.528 177.300 0.009 0.000 1.200 152 P CA -0.076 63.029 63.100 0.009 0.000 0.772 152 P CB 0.783 32.487 31.700 0.007 0.000 0.855 153 G N 0.862 109.667 108.800 0.009 0.000 2.321 153 G HA2 0.294 4.266 3.960 0.020 0.000 0.296 153 G HA3 0.294 4.266 3.960 0.020 0.000 0.296 153 G C -2.108 172.797 174.900 0.008 0.000 1.287 153 G CA -0.606 44.499 45.100 0.008 0.000 0.846 153 G HN 0.578 nan 8.290 nan 0.000 0.508 154 D N -1.100 119.304 120.400 0.007 0.000 2.329 154 D HA 0.554 5.206 4.640 0.020 0.000 0.232 154 D C 0.494 176.799 176.300 0.008 0.000 1.088 154 D CA -0.402 53.602 54.000 0.006 0.000 0.835 154 D CB 1.044 41.847 40.800 0.004 0.000 1.078 154 D HN 0.395 nan 8.370 nan 0.000 0.495 155 C N 2.920 122.226 119.300 0.009 0.000 2.994 155 C HA 0.126 4.598 4.460 0.020 0.000 0.284 155 C C 2.190 177.185 174.990 0.010 0.000 1.404 155 C CA 0.187 59.212 59.018 0.012 0.000 1.775 155 C CB -1.517 26.234 27.740 0.019 0.000 2.458 155 C HN 0.772 nan 8.230 nan 0.000 0.593 156 S N 2.077 117.780 115.700 0.004 0.000 2.370 156 S HA -0.179 4.303 4.470 0.020 0.000 0.226 156 S C 2.038 176.636 174.600 -0.004 0.000 1.033 156 S CA 1.590 59.791 58.200 0.001 0.000 1.011 156 S CB -0.423 62.776 63.200 -0.002 0.000 0.852 156 S HN 0.639 nan 8.310 nan 0.000 0.457 157 A N 1.946 124.763 122.820 -0.006 0.000 1.877 157 A HA 0.063 4.395 4.320 0.020 0.000 0.216 157 A C 2.267 179.842 177.584 -0.016 0.000 1.186 157 A CA 1.619 53.648 52.037 -0.014 0.000 0.620 157 A CB -1.019 17.974 19.000 -0.013 0.000 0.822 157 A HN 0.502 nan 8.150 nan 0.000 0.443 158 L N -0.175 121.047 121.223 -0.002 0.000 2.079 158 L HA -0.115 4.237 4.340 0.020 0.000 0.210 158 L C 2.711 179.589 176.870 0.014 0.000 1.081 158 L CA 2.084 56.930 54.840 0.009 0.000 0.752 158 L CB -0.764 41.310 42.059 0.026 0.000 0.896 158 L HN 0.377 nan 8.230 nan 0.000 0.433 159 A N -1.806 121.023 122.820 0.015 0.000 1.940 159 A HA -0.200 4.132 4.320 0.020 0.000 0.219 159 A C 2.409 179.997 177.584 0.007 0.000 1.176 159 A CA 2.051 54.102 52.037 0.023 0.000 0.631 159 A CB -0.834 18.175 19.000 0.015 0.000 0.814 159 A HN 0.517 nan 8.150 nan 0.000 0.446 160 S N -0.951 114.738 115.700 -0.019 0.000 2.371 160 S HA -0.129 4.353 4.470 0.020 0.000 0.224 160 S C 1.947 176.487 174.600 -0.100 0.000 1.029 160 S CA 1.191 59.365 58.200 -0.043 0.000 0.978 160 S CB -0.223 62.950 63.200 -0.044 0.000 0.833 160 S HN 0.739 nan 8.310 nan 0.000 0.466 161 E N 1.072 121.194 120.200 -0.131 0.000 2.031 161 E HA -0.141 4.221 4.350 0.020 0.000 0.193 161 E C 1.965 178.319 176.600 -0.410 0.000 0.994 161 E CA 1.133 57.355 56.400 -0.297 0.000 0.800 161 E CB -0.195 29.393 29.700 -0.188 0.000 0.752 161 E HN 0.445 nan 8.360 nan 0.000 0.447 162 I N 1.023 121.531 120.570 -0.102 0.000 2.127 162 I HA -0.317 3.865 4.170 0.020 0.000 0.241 162 I C 2.656 178.866 176.117 0.155 0.000 1.075 162 I CA 1.172 62.524 61.300 0.086 0.000 1.334 162 I CB -0.496 37.619 38.000 0.193 0.000 1.040 162 I HN 0.202 nan 8.210 nan 0.000 0.405 163 A N 0.847 123.741 122.820 0.123 0.000 1.917 163 A HA -0.280 4.052 4.320 0.020 0.000 0.219 163 A C 2.504 180.155 177.584 0.111 0.000 1.182 163 A CA 2.524 54.660 52.037 0.164 0.000 0.633 163 A CB -0.951 18.083 19.000 0.057 0.000 0.819 163 A HN 0.568 nan 8.150 nan 0.000 0.448 164 S N -1.384 114.276 115.700 -0.068 0.000 2.399 164 S HA -0.191 4.291 4.470 0.020 0.000 0.231 164 S C 1.867 176.444 174.600 -0.038 0.000 1.022 164 S CA 1.533 59.669 58.200 -0.106 0.000 0.983 164 S CB -0.749 62.311 63.200 -0.234 0.000 0.803 164 S HN 0.539 nan 8.310 nan 0.000 0.480 165 Y N 0.671 120.986 120.300 0.025 0.000 2.263 165 Y HA 0.194 4.756 4.550 0.020 0.000 0.292 165 Y C 2.045 177.902 175.900 -0.070 0.000 1.130 165 Y CA -0.132 57.934 58.100 -0.056 0.000 1.179 165 Y CB -1.100 37.274 38.460 -0.143 0.000 0.998 165 Y HN 0.248 nan 8.280 nan 0.000 0.532 166 F N 0.657 120.705 119.950 0.163 0.000 2.113 166 F HA -0.189 4.350 4.527 0.019 0.000 0.297 166 F C 2.087 177.930 175.800 0.072 0.000 1.103 166 F CA 1.535 59.595 58.000 0.101 0.000 1.248 166 F CB -0.556 38.483 39.000 0.064 0.000 0.999 166 F HN 0.030 nan 8.300 nan 0.000 0.475 167 D N -0.210 120.334 120.400 0.240 0.000 2.149 167 D HA -0.153 4.499 4.640 0.020 0.000 0.198 167 D C 2.349 178.718 176.300 0.114 0.000 0.990 167 D CA 1.017 55.101 54.000 0.140 0.000 0.839 167 D CB -0.389 40.464 40.800 0.088 0.000 0.948 167 D HN 0.253 nan 8.370 nan 0.000 0.460 168 R N 0.632 121.202 120.500 0.117 0.000 2.083 168 R HA -0.092 4.260 4.340 0.020 0.000 0.237 168 R C 2.351 178.703 176.300 0.087 0.000 1.137 168 R CA 1.396 57.553 56.100 0.096 0.000 0.951 168 R CB -0.264 30.105 30.300 0.115 0.000 0.851 168 R HN 0.113 nan 8.270 nan 0.000 0.434 169 A N 0.424 123.306 122.820 0.102 0.000 1.902 169 A HA -0.194 4.138 4.320 0.020 0.000 0.217 169 A C 2.418 180.068 177.584 0.110 0.000 1.181 169 A CA 1.542 53.638 52.037 0.098 0.000 0.623 169 A CB -0.869 18.201 19.000 0.117 0.000 0.818 169 A HN 0.473 nan 8.150 nan 0.000 0.443 170 C N -1.044 118.329 119.300 0.122 0.000 2.413 170 C HA 0.008 4.480 4.460 0.020 0.000 0.277 170 C C 3.343 178.381 174.990 0.080 0.000 1.228 170 C CA 0.938 60.016 59.018 0.100 0.000 1.731 170 C CB -1.406 26.388 27.740 0.090 0.000 2.042 170 C HN 0.711 nan 8.230 nan 0.000 0.468 171 A N 0.476 123.339 122.820 0.071 0.000 1.940 171 A HA -0.008 4.324 4.320 0.020 0.000 0.219 171 A C 2.305 179.922 177.584 0.055 0.000 1.176 171 A CA 2.133 54.204 52.037 0.056 0.000 0.631 171 A CB -0.855 18.175 19.000 0.049 0.000 0.814 171 A HN 0.649 nan 8.150 nan 0.000 0.446 172 A N -0.566 122.289 122.820 0.059 0.000 2.125 172 A HA 0.110 4.442 4.320 0.020 0.000 0.219 172 A C 1.855 179.478 177.584 0.066 0.000 1.156 172 A CA 1.970 54.037 52.037 0.049 0.000 0.671 172 A CB -0.597 18.425 19.000 0.035 0.000 0.794 172 A HN 1.300 nan 8.150 nan 0.000 0.459 173 V N -4.822 115.151 119.914 0.098 0.000 3.398 173 V HA 0.291 4.423 4.120 0.020 0.000 0.298 173 V C 0.624 176.784 176.094 0.111 0.000 1.496 173 V CA 0.238 62.627 62.300 0.147 0.000 1.044 173 V CB -0.351 31.630 31.823 0.263 0.000 0.880 173 V HN 0.171 nan 8.190 nan 0.000 0.443 174 S N 0.000 115.746 115.700 0.077 0.000 2.498 174 S HA 0.000 4.482 4.470 0.020 0.000 0.327 174 S CA 0.000 58.233 58.200 0.055 0.000 1.107 174 S CB 0.000 63.227 63.200 0.045 0.000 0.593 174 S HN 0.000 nan 8.310 nan 0.000 0.517