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_T 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 0.000 176.027 176.300 -0.456 0.000 1.140 1 M CA 0.000 55.118 55.300 -0.303 0.000 0.988 1 M CB 0.000 32.526 32.600 -0.123 0.000 1.302 2 F N 0.411 120.366 119.950 0.008 0.000 2.579 2 F HA 0.741 5.268 4.527 -0.000 0.000 0.324 2 F C -0.456 175.356 175.800 0.020 0.000 1.058 2 F CA -0.102 57.910 58.000 0.019 0.000 0.944 2 F CB 1.796 40.807 39.000 0.018 0.000 1.245 2 F HN 0.818 nan 8.300 nan 0.000 0.477 3 D N 0.324 120.873 120.400 0.247 0.000 2.414 3 D HA 0.554 5.194 4.640 -0.000 0.000 0.241 3 D C 0.680 177.026 176.300 0.076 0.000 1.008 3 D CA -0.600 53.479 54.000 0.131 0.000 1.001 3 D CB 1.106 41.986 40.800 0.134 0.000 1.277 3 D HN 0.551 nan 8.370 nan 0.000 0.538 4 A N -0.118 122.653 122.820 -0.081 0.000 1.915 4 A HA -0.210 4.110 4.320 -0.000 0.000 0.220 4 A C 1.818 179.316 177.584 -0.144 0.000 1.198 4 A CA 1.582 53.508 52.037 -0.185 0.000 0.647 4 A CB -1.198 17.574 19.000 -0.380 0.000 0.825 4 A HN 0.549 nan 8.150 nan 0.000 0.456 5 F N 0.660 120.626 119.950 0.028 0.000 2.031 5 F HA -0.161 4.366 4.527 -0.000 0.000 0.295 5 F C 3.034 178.856 175.800 0.036 0.000 1.133 5 F CA 1.954 59.968 58.000 0.022 0.000 1.188 5 F CB -1.403 37.609 39.000 0.020 0.000 0.974 5 F HN 0.356 nan 8.300 nan 0.000 0.473 6 T N -1.730 113.003 114.554 0.297 0.000 2.977 6 T HA -0.180 4.170 4.350 -0.000 0.000 0.271 6 T C 1.801 176.595 174.700 0.157 0.000 1.105 6 T CA 1.313 63.566 62.100 0.255 0.000 1.116 6 T CB -0.313 68.756 68.868 0.334 0.000 0.878 6 T HN 0.068 nan 8.240 nan 0.000 0.509 7 K N 1.353 121.782 120.400 0.048 0.000 2.057 7 K HA 0.064 4.384 4.320 -0.000 0.000 0.206 7 K C 2.040 178.510 176.600 -0.218 0.000 1.050 7 K CA 1.316 57.453 56.287 -0.251 0.000 0.935 7 K CB -0.849 31.573 32.500 -0.131 0.000 0.715 7 K HN 0.319 nan 8.250 nan 0.000 0.439 8 V N 0.022 119.893 119.914 -0.072 0.000 2.379 8 V HA -0.164 3.956 4.120 -0.000 0.000 0.245 8 V C 2.293 178.370 176.094 -0.028 0.000 1.044 8 V CA 1.454 63.726 62.300 -0.045 0.000 1.036 8 V CB -0.272 31.554 31.823 0.005 0.000 0.664 8 V HN 0.120 nan 8.190 nan 0.000 0.453 9 V N -0.155 119.769 119.914 0.017 0.000 2.287 9 V HA -0.298 3.822 4.120 -0.000 0.000 0.248 9 V C 2.718 178.814 176.094 0.003 0.000 1.053 9 V CA 2.465 64.783 62.300 0.031 0.000 1.027 9 V CB -0.748 31.119 31.823 0.073 0.000 0.646 9 V HN 0.627 nan 8.190 nan 0.000 0.447 10 S N -0.501 115.182 115.700 -0.028 0.000 2.369 10 S HA -0.359 4.111 4.470 -0.000 0.000 0.225 10 S C 2.030 176.582 174.600 -0.081 0.000 1.043 10 S CA 2.499 60.663 58.200 -0.060 0.000 1.074 10 S CB -0.324 62.677 63.200 -0.331 0.000 0.962 10 S HN 0.750 nan 8.310 nan 0.000 0.433 11 Q N 0.203 119.926 119.800 -0.130 0.000 2.224 11 Q HA 0.054 4.394 4.340 -0.000 0.000 0.203 11 Q C 2.464 178.437 176.000 -0.044 0.000 0.970 11 Q CA 1.215 56.964 55.803 -0.090 0.000 0.865 11 Q CB -0.330 28.346 28.738 -0.103 0.000 0.922 11 Q HN 0.699 nan 8.270 nan 0.000 0.445 12 A N 1.152 123.952 122.820 -0.032 0.000 1.968 12 A HA -0.205 4.115 4.320 -0.000 0.000 0.217 12 A C 1.649 179.230 177.584 -0.004 0.000 1.169 12 A CA 1.639 53.668 52.037 -0.013 0.000 0.638 12 A CB -0.342 18.656 19.000 -0.003 0.000 0.812 12 A HN 0.334 nan 8.150 nan 0.000 0.446 13 D N -1.107 119.293 120.400 0.001 0.000 2.149 13 D HA -0.083 4.557 4.640 -0.000 0.000 0.201 13 D C 1.813 178.117 176.300 0.007 0.000 0.972 13 D CA 1.686 55.692 54.000 0.010 0.000 0.835 13 D CB -0.080 40.735 40.800 0.024 0.000 0.966 13 D HN 0.304 nan 8.370 nan 0.000 0.476 14 T N -0.408 114.146 114.554 0.001 0.000 2.881 14 T HA -0.076 4.274 4.350 -0.000 0.000 0.270 14 T C 1.647 176.347 174.700 -0.001 0.000 1.068 14 T CA 0.877 62.978 62.100 0.001 0.000 1.131 14 T CB -0.062 68.802 68.868 -0.007 0.000 0.871 14 T HN 0.216 nan 8.240 nan 0.000 0.479 15 R N 0.189 120.687 120.500 -0.004 0.000 2.334 15 R HA 0.286 4.626 4.340 -0.000 0.000 0.216 15 R C 1.473 177.773 176.300 -0.000 0.000 0.905 15 R CA 0.327 56.425 56.100 -0.003 0.000 1.064 15 R CB 0.337 30.633 30.300 -0.006 0.000 1.046 15 R HN 0.351 nan 8.270 nan 0.000 0.508 16 G N 2.783 111.584 108.800 0.002 0.000 2.295 16 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.287 16 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.287 16 G C -0.352 174.550 174.900 0.003 0.000 1.055 16 G CA 0.795 45.897 45.100 0.004 0.000 0.922 16 G HN 0.561 nan 8.290 nan 0.000 0.503 17 E N -1.167 119.034 120.200 0.002 0.000 2.416 17 E HA 0.756 5.106 4.350 -0.000 0.000 0.273 17 E C 0.172 176.775 176.600 0.003 0.000 0.935 17 E CA -1.505 54.896 56.400 0.002 0.000 0.784 17 E CB 1.131 30.831 29.700 0.000 0.000 1.301 17 E HN 0.196 nan 8.360 nan 0.000 0.454 18 M N 1.332 120.934 119.600 0.004 0.000 2.291 18 M HA 0.304 4.784 4.480 -0.000 0.000 0.324 18 M C 0.015 176.319 176.300 0.006 0.000 1.148 18 M CA -0.773 54.530 55.300 0.006 0.000 1.104 18 M CB 0.682 33.285 32.600 0.004 0.000 1.483 18 M HN 0.356 nan 8.290 nan 0.000 0.467 19 L N 1.542 122.771 121.223 0.010 0.000 2.485 19 L HA 0.086 4.426 4.340 -0.000 0.000 0.275 19 L C 0.781 177.657 176.870 0.010 0.000 1.207 19 L CA -0.288 54.559 54.840 0.012 0.000 0.855 19 L CB 0.421 42.493 42.059 0.022 0.000 1.114 19 L HN 0.857 nan 8.230 nan 0.000 0.485 20 S N 0.824 116.529 115.700 0.008 0.000 2.614 20 S HA 0.098 4.568 4.470 -0.000 0.000 0.265 20 S C 1.083 175.688 174.600 0.009 0.000 1.303 20 S CA -0.539 57.665 58.200 0.006 0.000 1.000 20 S CB 1.278 64.480 63.200 0.004 0.000 0.935 20 S HN 0.639 nan 8.310 nan 0.000 0.551 21 T N 1.566 116.124 114.554 0.007 0.000 2.803 21 T HA -0.076 4.274 4.350 -0.000 0.000 0.269 21 T C 2.092 176.798 174.700 0.010 0.000 1.052 21 T CA 1.538 63.644 62.100 0.009 0.000 1.136 21 T CB -0.856 68.016 68.868 0.006 0.000 0.864 21 T HN 0.785 nan 8.240 nan 0.000 0.467 22 A N 1.403 124.227 122.820 0.008 0.000 1.858 22 A HA -0.171 4.149 4.320 -0.000 0.000 0.216 22 A C 2.282 179.871 177.584 0.009 0.000 1.190 22 A CA 1.612 53.653 52.037 0.007 0.000 0.617 22 A CB -0.742 18.260 19.000 0.003 0.000 0.827 22 A HN 0.512 nan 8.150 nan 0.000 0.443 23 Q N -0.502 119.304 119.800 0.010 0.000 2.112 23 Q HA -0.157 4.183 4.340 -0.000 0.000 0.206 23 Q C 2.053 178.070 176.000 0.028 0.000 0.987 23 Q CA 1.771 57.582 55.803 0.014 0.000 0.858 23 Q CB -0.364 28.381 28.738 0.013 0.000 0.905 23 Q HN 0.745 nan 8.270 nan 0.000 0.420 24 I N 0.679 121.268 120.570 0.032 0.000 2.226 24 I HA -0.262 3.908 4.170 -0.000 0.000 0.245 24 I C 1.464 177.608 176.117 0.045 0.000 1.100 24 I CA 1.003 62.330 61.300 0.046 0.000 1.374 24 I CB -0.252 37.768 38.000 0.035 0.000 1.057 24 I HN 0.168 nan 8.210 nan 0.000 0.413 25 D N 1.093 121.510 120.400 0.028 0.000 2.144 25 D HA -0.139 4.501 4.640 -0.000 0.000 0.199 25 D C 2.232 178.545 176.300 0.022 0.000 0.984 25 D CA 1.405 55.419 54.000 0.024 0.000 0.834 25 D CB -0.115 40.694 40.800 0.014 0.000 0.955 25 D HN 0.326 nan 8.370 nan 0.000 0.465 26 A N 0.281 123.111 122.820 0.017 0.000 1.902 26 A HA -0.118 4.202 4.320 -0.000 0.000 0.217 26 A C 2.285 179.872 177.584 0.005 0.000 1.181 26 A CA 0.909 52.949 52.037 0.005 0.000 0.623 26 A CB -0.692 18.306 19.000 -0.002 0.000 0.818 26 A HN 0.234 nan 8.150 nan 0.000 0.443 27 L N -0.633 120.608 121.223 0.031 0.000 2.141 27 L HA -0.118 4.222 4.340 -0.000 0.000 0.209 27 L C 2.787 179.707 176.870 0.083 0.000 1.094 27 L CA 1.203 56.074 54.840 0.051 0.000 0.763 27 L CB -0.397 41.769 42.059 0.179 0.000 0.908 27 L HN 0.307 nan 8.230 nan 0.000 0.437 28 S N -0.451 115.295 115.700 0.078 0.000 2.368 28 S HA -0.254 4.216 4.470 -0.000 0.000 0.225 28 S C 1.872 176.496 174.600 0.040 0.000 1.030 28 S CA 1.379 59.620 58.200 0.067 0.000 0.999 28 S CB -0.201 63.026 63.200 0.046 0.000 0.844 28 S HN 0.366 nan 8.310 nan 0.000 0.459 29 Q N 1.979 121.791 119.800 0.021 0.000 2.096 29 Q HA -0.121 4.219 4.340 -0.000 0.000 0.204 29 Q C 2.086 178.084 176.000 -0.004 0.000 0.982 29 Q CA 2.078 57.885 55.803 0.006 0.000 0.850 29 Q CB -0.586 28.151 28.738 -0.001 0.000 0.901 29 Q HN 0.736 nan 8.270 nan 0.000 0.422 30 M N -2.043 117.545 119.600 -0.020 0.000 2.254 30 M HA -0.015 4.465 4.480 -0.000 0.000 0.265 30 M C 1.598 177.881 176.300 -0.028 0.000 1.066 30 M CA 1.468 56.740 55.300 -0.046 0.000 1.123 30 M CB -0.229 32.308 32.600 -0.106 0.000 1.388 30 M HN -0.002 nan 8.290 nan 0.000 0.425 31 V N 1.551 121.474 119.914 0.015 0.000 2.358 31 V HA -0.184 3.936 4.120 -0.000 0.000 0.246 31 V C 2.965 179.077 176.094 0.030 0.000 1.047 31 V CA 1.929 64.262 62.300 0.055 0.000 1.035 31 V CB -1.311 30.584 31.823 0.121 0.000 0.658 31 V HN 0.711 nan 8.190 nan 0.000 0.452 32 A N -0.678 122.155 122.820 0.023 0.000 2.019 32 A HA -0.162 4.158 4.320 -0.000 0.000 0.219 32 A C 2.075 179.664 177.584 0.008 0.000 1.164 32 A CA 1.442 53.488 52.037 0.016 0.000 0.644 32 A CB -0.245 18.763 19.000 0.013 0.000 0.805 32 A HN 0.543 nan 8.150 nan 0.000 0.449 33 E N 0.126 120.327 120.200 0.001 0.000 2.474 33 E HA -0.041 4.309 4.350 -0.000 0.000 0.194 33 E C 2.114 178.711 176.600 -0.005 0.000 1.041 33 E CA 0.797 57.195 56.400 -0.002 0.000 0.874 33 E CB -0.222 29.473 29.700 -0.008 0.000 0.914 33 E HN 0.774 nan 8.360 nan 0.000 0.498 34 S N 1.647 117.341 115.700 -0.009 0.000 2.389 34 S HA -0.319 4.151 4.470 -0.000 0.000 0.231 34 S C 1.739 176.335 174.600 -0.006 0.000 1.052 34 S CA 1.801 59.990 58.200 -0.019 0.000 1.053 34 S CB -0.776 62.414 63.200 -0.016 0.000 0.886 34 S HN 0.329 nan 8.310 nan 0.000 0.456 35 N N 1.783 120.486 118.700 0.006 0.000 2.094 35 N HA -0.150 4.590 4.740 -0.000 0.000 0.191 35 N C 1.869 177.392 175.510 0.020 0.000 1.023 35 N CA 1.691 54.750 53.050 0.015 0.000 0.857 35 N CB -0.229 38.268 38.487 0.016 0.000 1.013 35 N HN 0.573 nan 8.380 nan 0.000 0.426 36 K N 0.774 121.184 120.400 0.017 0.000 2.057 36 K HA -0.150 4.170 4.320 -0.000 0.000 0.207 36 K C 2.126 178.745 176.600 0.032 0.000 1.049 36 K CA 0.780 57.080 56.287 0.022 0.000 0.931 36 K CB -0.130 32.380 32.500 0.017 0.000 0.714 36 K HN 0.188 nan 8.250 nan 0.000 0.440 37 R N 1.463 121.977 120.500 0.024 0.000 2.073 37 R HA -0.109 4.231 4.340 -0.000 0.000 0.234 37 R C 2.143 178.479 176.300 0.060 0.000 1.134 37 R CA 1.247 57.368 56.100 0.035 0.000 0.952 37 R CB -0.230 30.069 30.300 -0.001 0.000 0.850 37 R HN 0.138 nan 8.270 nan 0.000 0.433 38 L N 0.467 121.721 121.223 0.051 0.000 2.217 38 L HA -0.131 4.209 4.340 -0.000 0.000 0.211 38 L C 1.967 178.892 176.870 0.093 0.000 1.107 38 L CA 0.854 55.750 54.840 0.093 0.000 0.783 38 L CB -0.402 41.703 42.059 0.076 0.000 0.919 38 L HN 0.236 nan 8.230 nan 0.000 0.442 39 D N 0.332 120.772 120.400 0.066 0.000 2.144 39 D HA -0.119 4.521 4.640 -0.000 0.000 0.200 39 D C 2.223 178.563 176.300 0.065 0.000 0.978 39 D CA 1.421 55.456 54.000 0.058 0.000 0.833 39 D CB 0.215 41.041 40.800 0.043 0.000 0.961 39 D HN 0.289 nan 8.370 nan 0.000 0.470 40 A N 0.606 123.469 122.820 0.073 0.000 1.902 40 A HA -0.128 4.192 4.320 -0.000 0.000 0.217 40 A C 2.556 180.198 177.584 0.097 0.000 1.181 40 A CA 1.126 53.213 52.037 0.083 0.000 0.623 40 A CB -0.740 18.314 19.000 0.090 0.000 0.818 40 A HN 0.132 nan 8.150 nan 0.000 0.443 41 V N 1.185 121.170 119.914 0.118 0.000 2.295 41 V HA -0.292 3.828 4.120 -0.000 0.000 0.246 41 V C 2.513 178.662 176.094 0.091 0.000 1.049 41 V CA 2.220 64.598 62.300 0.130 0.000 1.024 41 V CB -0.971 30.983 31.823 0.218 0.000 0.648 41 V HN 0.800 nan 8.190 nan 0.000 0.447 42 N N 0.092 118.845 118.700 0.088 0.000 2.104 42 N HA -0.221 4.519 4.740 -0.000 0.000 0.190 42 N C 2.112 177.650 175.510 0.047 0.000 1.024 42 N CA 1.571 54.658 53.050 0.062 0.000 0.853 42 N CB -0.017 38.506 38.487 0.061 0.000 1.008 42 N HN 0.436 nan 8.380 nan 0.000 0.424 43 R N 0.272 120.803 120.500 0.051 0.000 2.075 43 R HA 0.012 4.352 4.340 -0.000 0.000 0.232 43 R C 2.425 178.752 176.300 0.044 0.000 1.126 43 R CA 1.065 57.191 56.100 0.043 0.000 0.963 43 R CB -0.169 30.157 30.300 0.044 0.000 0.858 43 R HN 0.330 nan 8.270 nan 0.000 0.435 44 I N 0.028 120.634 120.570 0.058 0.000 2.252 44 I HA -0.240 3.930 4.170 -0.000 0.000 0.245 44 I C 2.052 178.191 176.117 0.036 0.000 1.102 44 I CA 1.311 62.649 61.300 0.064 0.000 1.385 44 I CB -0.388 37.670 38.000 0.097 0.000 1.064 44 I HN 0.172 nan 8.210 nan 0.000 0.414 45 T N 0.052 114.619 114.554 0.022 0.000 2.746 45 T HA -0.149 4.201 4.350 -0.000 0.000 0.267 45 T C 2.021 176.721 174.700 -0.000 0.000 1.039 45 T CA 1.749 63.846 62.100 -0.005 0.000 1.142 45 T CB -0.180 68.681 68.868 -0.012 0.000 0.866 45 T HN 0.261 nan 8.240 nan 0.000 0.444 46 S N 1.665 117.372 115.700 0.011 0.000 2.469 46 S HA -0.019 4.451 4.470 -0.000 0.000 0.238 46 S C 1.111 175.717 174.600 0.009 0.000 0.998 46 S CA 0.729 58.935 58.200 0.010 0.000 0.957 46 S CB -0.203 63.006 63.200 0.015 0.000 0.764 46 S HN 0.515 nan 8.310 nan 0.000 0.514 47 N N 0.182 118.890 118.700 0.013 0.000 2.416 47 N HA 0.447 5.187 4.740 -0.000 0.000 0.267 47 N C 0.840 176.358 175.510 0.013 0.000 1.294 47 N CA 0.238 53.296 53.050 0.013 0.000 0.891 47 N CB 0.513 39.009 38.487 0.016 0.000 1.238 47 N HN 0.220 nan 8.380 nan 0.000 0.508 48 A N -0.045 122.779 122.820 0.007 0.000 1.873 48 A HA -0.106 4.213 4.320 -0.000 0.000 0.215 48 A C 2.172 179.759 177.584 0.006 0.000 1.186 48 A CA 1.603 53.643 52.037 0.004 0.000 0.616 48 A CB -0.571 18.419 19.000 -0.016 0.000 0.823 48 A HN 0.275 nan 8.150 nan 0.000 0.442 49 S N -0.363 115.338 115.700 0.003 0.000 2.359 49 S HA -0.157 4.313 4.470 -0.000 0.000 0.224 49 S C 2.069 176.674 174.600 0.009 0.000 1.035 49 S CA 1.938 60.142 58.200 0.006 0.000 1.018 49 S CB -0.616 62.587 63.200 0.005 0.000 0.876 49 S HN 0.707 nan 8.310 nan 0.000 0.448 50 T N 2.537 117.095 114.554 0.008 0.000 2.737 50 T HA 0.048 4.398 4.350 -0.000 0.000 0.265 50 T C 1.773 176.475 174.700 0.003 0.000 1.038 50 T CA 1.086 63.190 62.100 0.006 0.000 1.144 50 T CB -0.423 68.448 68.868 0.005 0.000 0.866 50 T HN 0.291 nan 8.240 nan 0.000 0.434 51 I N 0.890 121.464 120.570 0.007 0.000 2.163 51 I HA -0.189 3.981 4.170 -0.000 0.000 0.243 51 I C 2.448 178.568 176.117 0.004 0.000 1.085 51 I CA 1.139 62.443 61.300 0.007 0.000 1.347 51 I CB -0.459 37.559 38.000 0.029 0.000 1.044 51 I HN 0.112 nan 8.210 nan 0.000 0.408 52 V N -0.292 119.629 119.914 0.012 0.000 2.323 52 V HA -0.262 3.858 4.120 -0.000 0.000 0.244 52 V C 2.553 178.645 176.094 -0.004 0.000 1.041 52 V CA 2.038 64.343 62.300 0.009 0.000 1.025 52 V CB -0.571 31.263 31.823 0.019 0.000 0.656 52 V HN 0.459 nan 8.190 nan 0.000 0.451 53 S N 0.674 116.378 115.700 0.007 0.000 2.365 53 S HA -0.310 4.160 4.470 -0.000 0.000 0.221 53 S C 1.842 176.440 174.600 -0.004 0.000 1.037 53 S CA 2.629 60.837 58.200 0.014 0.000 1.060 53 S CB -0.700 62.511 63.200 0.018 0.000 0.974 53 S HN 0.743 nan 8.310 nan 0.000 0.427 54 N N 0.935 119.627 118.700 -0.012 0.000 2.120 54 N HA -0.066 4.674 4.740 -0.000 0.000 0.188 54 N C 2.085 177.561 175.510 -0.056 0.000 1.024 54 N CA 1.055 54.090 53.050 -0.024 0.000 0.852 54 N CB -0.357 38.117 38.487 -0.022 0.000 1.003 54 N HN 0.528 nan 8.380 nan 0.000 0.424 55 A N 1.326 124.106 122.820 -0.067 0.000 1.902 55 A HA -0.038 4.282 4.320 -0.000 0.000 0.217 55 A C 2.359 179.829 177.584 -0.189 0.000 1.181 55 A CA 1.703 53.678 52.037 -0.103 0.000 0.623 55 A CB -0.892 18.061 19.000 -0.078 0.000 0.818 55 A HN 0.349 nan 8.150 nan 0.000 0.443 56 A N -0.132 122.567 122.820 -0.202 0.000 1.845 56 A HA -0.198 4.122 4.320 -0.000 0.000 0.215 56 A C 2.262 179.507 177.584 -0.565 0.000 1.195 56 A CA 1.977 53.758 52.037 -0.427 0.000 0.616 56 A CB -0.617 18.287 19.000 -0.159 0.000 0.832 56 A HN 0.573 nan 8.150 nan 0.000 0.443 57 R N -0.500 119.913 120.500 -0.146 0.000 2.096 57 R HA -0.161 4.179 4.340 -0.000 0.000 0.240 57 R C 2.474 178.744 176.300 -0.049 0.000 1.139 57 R CA 2.028 58.142 56.100 0.023 0.000 0.952 57 R CB -0.483 29.850 30.300 0.055 0.000 0.854 57 R HN 0.483 nan 8.270 nan 0.000 0.436 58 S N 0.199 115.839 115.700 -0.100 0.000 2.370 58 S HA -0.146 4.324 4.470 -0.000 0.000 0.226 58 S C 1.869 176.398 174.600 -0.119 0.000 1.033 58 S CA 1.325 59.476 58.200 -0.082 0.000 1.011 58 S CB -0.340 62.812 63.200 -0.080 0.000 0.852 58 S HN 0.395 nan 8.310 nan 0.000 0.457 59 L N 0.836 121.906 121.223 -0.255 0.000 2.017 59 L HA 0.038 4.378 4.340 -0.000 0.000 0.208 59 L C 1.787 178.561 176.870 -0.160 0.000 1.073 59 L CA 2.040 56.715 54.840 -0.275 0.000 0.745 59 L CB -1.129 40.658 42.059 -0.454 0.000 0.894 59 L HN 0.321 nan 8.230 nan 0.000 0.432 60 F N 0.193 120.142 119.950 -0.001 0.000 2.293 60 F HA 0.007 4.534 4.527 0.000 0.000 0.300 60 F C 2.522 178.323 175.800 0.001 0.000 1.086 60 F CA 0.681 58.682 58.000 0.002 0.000 1.375 60 F CB -1.664 37.341 39.000 0.008 0.000 1.045 60 F HN 0.228 nan 8.300 nan 0.000 0.516 61 A N -0.089 122.814 122.820 0.138 0.000 1.897 61 A HA -0.138 4.182 4.320 -0.000 0.000 0.215 61 A C 2.173 179.788 177.584 0.051 0.000 1.181 61 A CA 1.438 53.524 52.037 0.081 0.000 0.620 61 A CB -0.604 18.423 19.000 0.044 0.000 0.821 61 A HN 0.382 nan 8.150 nan 0.000 0.443 62 E N -0.381 119.837 120.200 0.030 0.000 2.107 62 E HA -0.093 4.257 4.350 -0.000 0.000 0.191 62 E C 0.330 176.947 176.600 0.030 0.000 0.982 62 E CA 0.832 57.241 56.400 0.016 0.000 0.809 62 E CB 0.009 29.704 29.700 -0.008 0.000 0.756 62 E HN 0.691 nan 8.360 nan 0.000 0.459 63 Q N 0.600 120.433 119.800 0.055 0.000 2.849 63 Q HA 0.140 4.480 4.340 -0.000 0.000 0.289 63 Q C -2.123 173.936 176.000 0.100 0.000 1.012 63 Q CA -1.400 54.441 55.803 0.064 0.000 0.899 63 Q CB 1.280 30.052 28.738 0.056 0.000 1.235 63 Q HN 0.099 nan 8.270 nan 0.000 0.457 64 P HA -0.258 nan 4.420 nan 0.000 0.225 64 P C 1.091 178.411 177.300 0.033 0.000 1.148 64 P CA 1.186 64.323 63.100 0.063 0.000 0.779 64 P CB 0.350 32.072 31.700 0.037 0.000 0.780 65 Q N 0.199 120.016 119.800 0.030 0.000 2.291 65 Q HA -0.098 4.242 4.340 -0.000 0.000 0.205 65 Q C 2.127 178.137 176.000 0.016 0.000 0.970 65 Q CA 1.050 56.859 55.803 0.009 0.000 0.876 65 Q CB -1.327 27.416 28.738 0.008 0.000 0.935 65 Q HN 0.310 nan 8.270 nan 0.000 0.455 66 L N 1.005 122.260 121.223 0.053 0.000 2.046 66 L HA -0.096 4.244 4.340 -0.000 0.000 0.208 66 L C 2.559 179.431 176.870 0.002 0.000 1.077 66 L CA 1.459 56.339 54.840 0.066 0.000 0.747 66 L CB -0.485 41.684 42.059 0.183 0.000 0.896 66 L HN 0.292 nan 8.230 nan 0.000 0.432 67 I N -3.053 117.488 120.570 -0.048 0.000 3.860 67 I HA 0.282 4.452 4.170 -0.000 0.000 0.319 67 I C 1.168 177.263 176.117 -0.037 0.000 1.279 67 I CA -0.395 60.845 61.300 -0.100 0.000 1.220 67 I CB -0.232 37.629 38.000 -0.232 0.000 1.027 67 I HN -0.031 nan 8.210 nan 0.000 0.428 68 A N 2.476 125.258 122.820 -0.064 0.000 2.445 68 A HA 0.408 4.728 4.320 -0.000 0.000 0.242 68 A C -2.264 175.138 177.584 -0.303 0.000 1.075 68 A CA -1.013 50.943 52.037 -0.135 0.000 0.777 68 A CB -0.704 18.236 19.000 -0.101 0.000 1.013 68 A HN 0.130 nan 8.150 nan 0.000 0.493 69 P HA 0.154 nan 4.420 nan 0.000 0.260 69 P C 1.087 178.023 177.300 -0.607 0.000 1.172 69 P CA 2.231 64.585 63.100 -1.243 0.000 0.760 69 P CB 0.412 31.602 31.700 -0.850 0.000 0.773 70 G N 2.118 110.664 108.800 -0.423 0.000 2.254 70 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.225 70 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.225 70 G C 0.719 175.629 174.900 0.016 0.000 1.003 70 G CA -0.170 44.890 45.100 -0.067 0.000 0.622 70 G HN 0.865 nan 8.290 nan 0.000 0.507 76 Y N 2.792 123.037 120.300 -0.091 0.000 2.357 76 Y HA 0.421 4.971 4.550 -0.000 0.000 0.340 76 Y C 0.981 176.843 175.900 -0.063 0.000 1.260 76 Y CA 1.496 59.545 58.100 -0.086 0.000 1.425 76 Y CB 0.418 38.843 38.460 -0.059 0.000 1.326 76 Y HN 1.402 nan 8.280 nan 0.000 0.580 77 T N 0.761 114.715 114.554 -1.001 0.000 0.541 77 T HA -0.189 4.161 4.350 -0.000 0.000 0.774 77 T C 0.566 175.070 174.700 -0.327 0.000 0.992 77 T CA 0.181 61.840 62.100 -0.735 0.000 4.077 77 T CB -1.645 66.898 68.868 -0.542 0.000 2.303 77 T HN 0.821 nan 8.240 nan 0.000 0.398 78 S N 1.734 117.292 115.700 -0.236 0.000 2.365 78 S HA -0.201 4.269 4.470 -0.000 0.000 0.225 78 S C 2.033 176.575 174.600 -0.097 0.000 1.039 78 S CA 1.636 59.756 58.200 -0.135 0.000 1.033 78 S CB -0.455 62.686 63.200 -0.098 0.000 0.887 78 S HN 0.844 nan 8.310 nan 0.000 0.447 79 R N 1.139 121.582 120.500 -0.096 0.000 2.096 79 R HA -0.092 4.248 4.340 -0.000 0.000 0.240 79 R C 2.472 178.747 176.300 -0.040 0.000 1.139 79 R CA 1.445 57.511 56.100 -0.057 0.000 0.952 79 R CB -0.140 30.127 30.300 -0.054 0.000 0.854 79 R HN 0.307 nan 8.270 nan 0.000 0.436 80 R N -0.284 120.182 120.500 -0.058 0.000 2.092 80 R HA -0.133 4.207 4.340 -0.000 0.000 0.231 80 R C 2.292 178.585 176.300 -0.012 0.000 1.119 80 R CA 1.504 57.590 56.100 -0.024 0.000 0.970 80 R CB -0.369 29.914 30.300 -0.029 0.000 0.864 80 R HN 0.261 nan 8.270 nan 0.000 0.440 81 M N 1.044 120.614 119.600 -0.050 0.000 2.117 81 M HA -0.073 4.407 4.480 -0.000 0.000 0.262 81 M C 2.113 178.426 176.300 0.022 0.000 1.065 81 M CA 1.712 56.989 55.300 -0.037 0.000 1.114 81 M CB -0.453 32.089 32.600 -0.097 0.000 1.361 81 M HN 0.099 nan 8.290 nan 0.000 0.408 82 A N -0.140 122.683 122.820 0.005 0.000 1.877 82 A HA 0.033 4.353 4.320 -0.000 0.000 0.216 82 A C 2.418 180.028 177.584 0.043 0.000 1.186 82 A CA 2.293 54.343 52.037 0.023 0.000 0.620 82 A CB -1.534 17.469 19.000 0.006 0.000 0.822 82 A HN 0.673 nan 8.150 nan 0.000 0.443 83 A N -1.081 121.764 122.820 0.042 0.000 1.908 83 A HA -0.232 4.088 4.320 -0.000 0.000 0.218 83 A C 2.436 180.076 177.584 0.093 0.000 1.181 83 A CA 1.811 53.887 52.037 0.064 0.000 0.627 83 A CB -1.456 17.581 19.000 0.063 0.000 0.818 83 A HN 0.852 nan 8.150 nan 0.000 0.445 84 C N -0.373 118.986 119.300 0.100 0.000 2.432 84 C HA -0.042 4.418 4.460 -0.000 0.000 0.277 84 C C 2.639 177.708 174.990 0.132 0.000 1.249 84 C CA 1.201 60.297 59.018 0.130 0.000 1.725 84 C CB -1.592 26.256 27.740 0.181 0.000 2.028 84 C HN 0.582 nan 8.230 nan 0.000 0.477 85 L N 0.533 121.834 121.223 0.131 0.000 2.083 85 L HA -0.124 4.216 4.340 -0.000 0.000 0.209 85 L C 2.984 179.901 176.870 0.078 0.000 1.083 85 L CA 1.848 56.754 54.840 0.108 0.000 0.752 85 L CB -0.899 41.220 42.059 0.101 0.000 0.899 85 L HN 0.415 nan 8.230 nan 0.000 0.433 86 R N 0.528 121.073 120.500 0.074 0.000 2.070 86 R HA -0.191 4.149 4.340 -0.000 0.000 0.233 86 R C 1.884 178.230 176.300 0.077 0.000 1.137 86 R CA 2.163 58.301 56.100 0.063 0.000 0.945 86 R CB -0.201 30.135 30.300 0.060 0.000 0.845 86 R HN 0.281 nan 8.270 nan 0.000 0.430 87 D N 0.214 120.677 120.400 0.106 0.000 2.133 87 D HA -0.209 4.431 4.640 -0.000 0.000 0.195 87 D C 1.954 178.324 176.300 0.115 0.000 0.997 87 D CA 1.324 55.405 54.000 0.135 0.000 0.840 87 D CB -0.123 40.801 40.800 0.206 0.000 0.947 87 D HN 0.230 nan 8.370 nan 0.000 0.452 88 M N 0.212 119.867 119.600 0.092 0.000 2.080 88 M HA -0.146 4.334 4.480 -0.000 0.000 0.260 88 M C 2.206 178.542 176.300 0.060 0.000 1.068 88 M CA 1.267 56.611 55.300 0.072 0.000 1.109 88 M CB -0.909 31.719 32.600 0.046 0.000 1.342 88 M HN 0.150 nan 8.290 nan 0.000 0.405 89 E N 0.578 120.804 120.200 0.043 0.000 2.072 89 E HA -0.154 4.196 4.350 -0.000 0.000 0.191 89 E C 2.063 178.657 176.600 -0.011 0.000 0.985 89 E CA 0.938 57.343 56.400 0.009 0.000 0.801 89 E CB 0.013 29.715 29.700 0.003 0.000 0.750 89 E HN 0.444 nan 8.360 nan 0.000 0.452 90 I N 0.908 121.497 120.570 0.032 0.000 2.127 90 I HA -0.329 3.841 4.170 -0.000 0.000 0.241 90 I C 2.425 178.613 176.117 0.119 0.000 1.075 90 I CA 1.216 62.558 61.300 0.070 0.000 1.334 90 I CB -0.262 37.822 38.000 0.141 0.000 1.040 90 I HN 0.228 nan 8.210 nan 0.000 0.405 91 I N 0.034 120.673 120.570 0.114 0.000 2.226 91 I HA -0.308 3.862 4.170 -0.000 0.000 0.245 91 I C 2.530 178.652 176.117 0.008 0.000 1.100 91 I CA 1.190 62.550 61.300 0.101 0.000 1.374 91 I CB -0.316 37.744 38.000 0.100 0.000 1.057 91 I HN 0.251 nan 8.210 nan 0.000 0.413 92 L N 1.132 122.349 121.223 -0.009 0.000 2.046 92 L HA -0.214 4.126 4.340 -0.000 0.000 0.208 92 L C 2.653 179.406 176.870 -0.194 0.000 1.077 92 L CA 1.759 56.562 54.840 -0.061 0.000 0.747 92 L CB -0.624 41.447 42.059 0.020 0.000 0.896 92 L HN 0.096 nan 8.230 nan 0.000 0.432 93 R N -1.859 118.479 120.500 -0.270 0.000 2.080 93 R HA -0.241 4.099 4.340 -0.000 0.000 0.236 93 R C 2.293 178.038 176.300 -0.926 0.000 1.137 93 R CA 2.168 57.914 56.100 -0.591 0.000 0.943 93 R CB -0.624 29.294 30.300 -0.636 0.000 0.846 93 R HN 0.404 nan 8.270 nan 0.000 0.431 94 Y N -0.139 119.860 120.300 -0.502 0.000 2.274 94 Y HA -0.150 4.400 4.550 -0.000 0.000 0.290 94 Y C 2.242 178.005 175.900 -0.228 0.000 1.145 94 Y CA 1.163 59.082 58.100 -0.302 0.000 1.203 94 Y CB -0.138 38.276 38.460 -0.077 0.000 0.984 94 Y HN -0.076 nan 8.280 nan 0.000 0.533 95 V N -0.369 119.448 119.914 -0.161 0.000 2.427 95 V HA -0.283 3.837 4.120 -0.000 0.000 0.248 95 V C 2.403 178.392 176.094 -0.176 0.000 1.051 95 V CA 2.304 64.458 62.300 -0.244 0.000 1.048 95 V CB -1.211 30.288 31.823 -0.540 0.000 0.666 95 V HN 0.618 nan 8.190 nan 0.000 0.456 96 T N -2.671 111.766 114.554 -0.194 0.000 2.915 96 T HA -0.201 4.149 4.350 -0.000 0.000 0.269 96 T C 1.820 176.551 174.700 0.051 0.000 1.071 96 T CA 1.292 63.345 62.100 -0.078 0.000 1.132 96 T CB -0.452 68.338 68.868 -0.130 0.000 0.878 96 T HN 0.386 nan 8.240 nan 0.000 0.479 97 Y N 2.249 122.501 120.300 -0.080 0.000 2.133 97 Y HA 0.275 4.825 4.550 -0.000 0.000 0.287 97 Y C 3.135 179.025 175.900 -0.016 0.000 1.134 97 Y CA -0.040 58.028 58.100 -0.053 0.000 1.133 97 Y CB -1.471 36.949 38.460 -0.067 0.000 0.987 97 Y HN 0.331 nan 8.280 nan 0.000 0.502 98 A N -0.207 122.618 122.820 0.008 0.000 1.908 98 A HA -0.173 4.147 4.320 -0.000 0.000 0.218 98 A C 2.506 179.963 177.584 -0.212 0.000 1.181 98 A CA 2.239 54.076 52.037 -0.333 0.000 0.627 98 A CB -1.255 17.161 19.000 -0.973 0.000 0.818 98 A HN 0.247 nan 8.150 nan 0.000 0.445 99 V N -1.322 118.594 119.914 0.003 0.000 2.343 99 V HA -0.245 3.875 4.120 -0.000 0.000 0.247 99 V C 2.280 178.496 176.094 0.203 0.000 1.051 99 V CA 2.142 64.584 62.300 0.237 0.000 1.036 99 V CB -0.946 31.020 31.823 0.238 0.000 0.654 99 V HN 0.656 nan 8.190 nan 0.000 0.451 100 F N 1.486 121.472 119.950 0.060 0.000 2.146 100 F HA -0.072 4.455 4.527 0.000 0.000 0.298 100 F C 2.231 178.052 175.800 0.035 0.000 1.096 100 F CA 1.550 59.583 58.000 0.056 0.000 1.275 100 F CB -0.361 38.684 39.000 0.074 0.000 1.008 100 F HN 0.062 nan 8.300 nan 0.000 0.480 101 A N -0.153 122.801 122.820 0.225 0.000 2.067 101 A HA 0.254 4.574 4.320 -0.000 0.000 0.217 101 A C 1.934 179.505 177.584 -0.021 0.000 1.156 101 A CA 0.968 53.055 52.037 0.083 0.000 0.683 101 A CB -1.419 17.661 19.000 0.133 0.000 0.808 101 A HN 1.081 nan 8.150 nan 0.000 0.455 102 G N -1.041 107.768 108.800 0.015 0.000 2.147 102 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.244 102 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.244 102 G C -0.211 174.734 174.900 0.075 0.000 1.005 102 G CA 0.656 45.780 45.100 0.040 0.000 0.713 102 G HN 0.824 nan 8.290 nan 0.000 0.515 103 D N -2.041 118.382 120.400 0.039 0.000 2.736 103 D HA 0.700 5.340 4.640 -0.000 0.000 0.223 103 D C 0.803 177.049 176.300 -0.091 0.000 1.231 103 D CA 0.362 54.392 54.000 0.051 0.000 0.818 103 D CB 0.840 41.683 40.800 0.072 0.000 1.587 103 D HN 0.479 nan 8.370 nan 0.000 0.463 104 A N 1.571 124.381 122.820 -0.017 0.000 2.208 104 A HA 0.059 4.379 4.320 -0.000 0.000 0.209 104 A C 1.920 179.486 177.584 -0.030 0.000 1.161 104 A CA 1.193 53.163 52.037 -0.111 0.000 0.782 104 A CB -0.642 18.429 19.000 0.117 0.000 0.816 104 A HN 0.569 nan 8.150 nan 0.000 0.477 105 S N 0.113 115.840 115.700 0.044 0.000 2.368 105 S HA -0.246 4.224 4.470 -0.000 0.000 0.226 105 S C 1.828 176.438 174.600 0.016 0.000 1.044 105 S CA 1.614 59.859 58.200 0.075 0.000 1.062 105 S CB -1.369 61.946 63.200 0.192 0.000 0.931 105 S HN 0.690 nan 8.310 nan 0.000 0.440 106 V N 1.763 121.684 119.914 0.012 0.000 2.282 106 V HA -0.151 3.969 4.120 -0.000 0.000 0.249 106 V C 2.411 178.517 176.094 0.021 0.000 1.057 106 V CA 2.270 64.587 62.300 0.029 0.000 1.032 106 V CB -0.722 31.147 31.823 0.078 0.000 0.645 106 V HN 0.563 nan 8.190 nan 0.000 0.447 107 L N 0.312 121.540 121.223 0.009 0.000 1.994 107 L HA -0.113 4.227 4.340 -0.000 0.000 0.208 107 L C 2.515 179.319 176.870 -0.111 0.000 1.071 107 L CA 2.268 57.084 54.840 -0.040 0.000 0.745 107 L CB -1.104 40.918 42.059 -0.063 0.000 0.892 107 L HN 0.344 nan 8.230 nan 0.000 0.431 108 E N 0.168 120.332 120.200 -0.060 0.000 2.031 108 E HA -0.202 4.148 4.350 -0.000 0.000 0.193 108 E C 1.932 178.485 176.600 -0.078 0.000 0.994 108 E CA 1.638 58.009 56.400 -0.049 0.000 0.800 108 E CB -0.425 29.274 29.700 -0.002 0.000 0.752 108 E HN 0.619 nan 8.360 nan 0.000 0.447 109 D N 0.258 120.615 120.400 -0.072 0.000 2.097 109 D HA -0.103 4.537 4.640 -0.000 0.000 0.197 109 D C 1.795 178.015 176.300 -0.134 0.000 0.984 109 D CA 0.944 54.896 54.000 -0.081 0.000 0.826 109 D CB -0.237 40.527 40.800 -0.060 0.000 0.973 109 D HN 0.155 nan 8.370 nan 0.000 0.460 110 R N -0.739 119.641 120.500 -0.201 0.000 2.317 110 R HA 0.215 4.555 4.340 -0.000 0.000 0.208 110 R C 1.364 177.344 176.300 -0.533 0.000 0.914 110 R CA -0.049 55.875 56.100 -0.292 0.000 1.060 110 R CB 0.435 30.608 30.300 -0.213 0.000 1.015 110 R HN 0.203 nan 8.270 nan 0.000 0.498 111 C N -1.034 117.961 119.300 -0.509 0.000 2.958 111 C HA 0.246 4.706 4.460 -0.000 0.000 0.402 111 C C 2.025 176.866 174.990 -0.248 0.000 1.718 111 C CA -0.202 58.517 59.018 -0.499 0.000 2.267 111 C CB -0.347 26.971 27.740 -0.704 0.000 2.382 111 C HN 0.340 nan 8.230 nan 0.000 0.598 112 L N 1.763 122.878 121.223 -0.180 0.000 2.056 112 L HA -0.002 4.338 4.340 -0.000 0.000 0.207 112 L C 1.163 177.978 176.870 -0.092 0.000 1.078 112 L CA 1.294 56.074 54.840 -0.099 0.000 0.749 112 L CB -1.030 40.999 42.059 -0.051 0.000 0.901 112 L HN 0.552 nan 8.230 nan 0.000 0.433 113 N N 0.245 118.889 118.700 -0.094 0.000 2.440 113 N HA 0.033 4.773 4.740 -0.000 0.000 0.265 113 N C 1.033 176.490 175.510 -0.088 0.000 1.239 113 N CA 0.663 53.669 53.050 -0.073 0.000 0.909 113 N CB 0.487 38.935 38.487 -0.064 0.000 1.066 113 N HN 0.385 nan 8.380 nan 0.000 0.474 114 G N 2.977 111.733 108.800 -0.074 0.000 2.268 114 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.240 114 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.240 114 G C 0.729 175.555 174.900 -0.124 0.000 1.010 114 G CA 0.306 45.357 45.100 -0.083 0.000 0.618 114 G HN 0.561 nan 8.290 nan 0.000 0.516 115 L N 1.371 122.498 121.223 -0.160 0.000 2.131 115 L HA 0.184 4.524 4.340 -0.000 0.000 0.210 115 L C 2.627 179.336 176.870 -0.270 0.000 1.092 115 L CA 3.017 57.686 54.840 -0.285 0.000 0.759 115 L CB -0.539 41.362 42.059 -0.263 0.000 0.903 115 L HN 0.499 nan 8.230 nan 0.000 0.435 116 R N -0.659 119.787 120.500 -0.090 0.000 2.066 116 R HA -0.174 4.166 4.340 -0.000 0.000 0.232 116 R C 1.991 178.297 176.300 0.009 0.000 1.131 116 R CA 1.596 57.704 56.100 0.013 0.000 0.955 116 R CB -0.094 30.225 30.300 0.033 0.000 0.851 116 R HN 0.302 nan 8.270 nan 0.000 0.432 117 E N -0.212 119.974 120.200 -0.024 0.000 2.204 117 E HA -0.112 4.238 4.350 -0.000 0.000 0.195 117 E C 1.831 178.418 176.600 -0.022 0.000 0.990 117 E CA 1.739 58.131 56.400 -0.013 0.000 0.821 117 E CB -0.273 29.414 29.700 -0.022 0.000 0.750 117 E HN 0.354 nan 8.360 nan 0.000 0.477 118 T N -0.036 114.465 114.554 -0.089 0.000 2.770 118 T HA -0.112 4.238 4.350 -0.000 0.000 0.263 118 T C 1.219 175.912 174.700 -0.012 0.000 1.039 118 T CA 1.040 63.073 62.100 -0.112 0.000 1.142 118 T CB -0.356 68.356 68.868 -0.260 0.000 0.868 118 T HN 0.153 nan 8.240 nan 0.000 0.435 119 Y N 0.990 121.298 120.300 0.013 0.000 2.293 119 Y HA 0.082 4.632 4.550 -0.000 0.000 0.291 119 Y C 2.212 178.123 175.900 0.018 0.000 1.137 119 Y CA -0.367 57.744 58.100 0.018 0.000 1.202 119 Y CB -0.680 37.792 38.460 0.021 0.000 0.990 119 Y HN 0.107 nan 8.280 nan 0.000 0.537 120 L N -0.632 120.690 121.223 0.166 0.000 2.005 120 L HA -0.164 4.176 4.340 -0.000 0.000 0.207 120 L C 2.555 179.471 176.870 0.076 0.000 1.072 120 L CA 1.960 56.860 54.840 0.100 0.000 0.744 120 L CB -1.762 40.336 42.059 0.066 0.000 0.895 120 L HN 0.198 nan 8.230 nan 0.000 0.433 121 A N -0.380 122.477 122.820 0.061 0.000 1.908 121 A HA -0.201 4.119 4.320 -0.000 0.000 0.218 121 A C 2.351 179.969 177.584 0.056 0.000 1.181 121 A CA 1.580 53.644 52.037 0.045 0.000 0.627 121 A CB -0.675 18.342 19.000 0.028 0.000 0.818 121 A HN 0.419 nan 8.150 nan 0.000 0.445 122 L N -1.748 119.525 121.223 0.083 0.000 2.156 122 L HA 0.089 4.429 4.340 -0.000 0.000 0.208 122 L C 1.707 178.625 176.870 0.079 0.000 1.095 122 L CA 0.837 55.731 54.840 0.090 0.000 0.770 122 L CB -0.390 41.752 42.059 0.139 0.000 0.914 122 L HN 0.643 nan 8.230 nan 0.000 0.439 123 G N 0.132 108.983 108.800 0.085 0.000 2.167 123 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.194 123 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.194 123 G C 0.057 174.985 174.900 0.046 0.000 1.027 123 G CA -0.099 45.036 45.100 0.058 0.000 0.717 123 G HN 0.187 nan 8.290 nan 0.000 0.501 124 T N 2.816 117.403 114.554 0.056 0.000 2.767 124 T HA 0.553 4.903 4.350 -0.000 0.000 0.284 124 T C -1.912 172.729 174.700 -0.097 0.000 0.973 124 T CA -0.875 61.197 62.100 -0.046 0.000 0.996 124 T CB 2.177 70.962 68.868 -0.138 0.000 0.927 124 T HN 0.206 nan 8.240 nan 0.000 0.456 125 P HA 0.142 nan 4.420 nan 0.000 0.267 125 P C 1.121 178.345 177.300 -0.127 0.000 1.328 125 P CA -0.129 62.926 63.100 -0.074 0.000 0.990 125 P CB 0.398 32.074 31.700 -0.040 0.000 1.168 126 G N 3.851 112.599 108.800 -0.087 0.000 2.450 126 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.220 126 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.220 126 G C 1.641 176.523 174.900 -0.030 0.000 1.130 126 G CA 0.988 46.053 45.100 -0.059 0.000 0.760 126 G HN 0.541 nan 8.290 nan 0.000 0.557 127 S N 0.829 116.518 115.700 -0.017 0.000 2.359 127 S HA -0.144 4.326 4.470 -0.000 0.000 0.224 127 S C 2.439 177.026 174.600 -0.022 0.000 1.035 127 S CA 1.933 60.128 58.200 -0.008 0.000 1.018 127 S CB -0.650 62.548 63.200 -0.004 0.000 0.876 127 S HN 0.243 nan 8.310 nan 0.000 0.448 128 S N 1.478 117.155 115.700 -0.038 0.000 2.368 128 S HA -0.027 4.443 4.470 -0.000 0.000 0.225 128 S C 1.985 176.548 174.600 -0.061 0.000 1.030 128 S CA 1.233 59.407 58.200 -0.043 0.000 0.999 128 S CB -0.690 62.490 63.200 -0.033 0.000 0.844 128 S HN 0.442 nan 8.310 nan 0.000 0.459 129 V N 2.114 121.974 119.914 -0.090 0.000 2.343 129 V HA -0.220 3.900 4.120 -0.000 0.000 0.247 129 V C 2.669 178.755 176.094 -0.013 0.000 1.051 129 V CA 1.717 63.968 62.300 -0.083 0.000 1.036 129 V CB -1.273 30.456 31.823 -0.157 0.000 0.654 129 V HN 0.548 nan 8.190 nan 0.000 0.451 130 A N -0.102 122.720 122.820 0.003 0.000 1.902 130 A HA -0.158 4.162 4.320 -0.000 0.000 0.217 130 A C 2.392 179.982 177.584 0.010 0.000 1.181 130 A CA 2.070 54.125 52.037 0.029 0.000 0.623 130 A CB -0.700 18.319 19.000 0.031 0.000 0.818 130 A HN 0.349 nan 8.150 nan 0.000 0.443 131 V N 0.014 119.919 119.914 -0.015 0.000 2.287 131 V HA -0.215 3.905 4.120 -0.000 0.000 0.248 131 V C 2.815 178.881 176.094 -0.047 0.000 1.053 131 V CA 2.035 64.316 62.300 -0.032 0.000 1.027 131 V CB -1.570 30.227 31.823 -0.042 0.000 0.646 131 V HN 0.608 nan 8.190 nan 0.000 0.447 132 G N -0.305 108.459 108.800 -0.059 0.000 2.422 132 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.218 132 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.218 132 G C 1.624 176.509 174.900 -0.025 0.000 1.146 132 G CA 1.193 46.247 45.100 -0.076 0.000 0.769 132 G HN 0.409 nan 8.290 nan 0.000 0.547 133 V N 1.417 121.346 119.914 0.025 0.000 2.427 133 V HA -0.021 4.099 4.120 -0.000 0.000 0.248 133 V C 3.099 179.219 176.094 0.044 0.000 1.051 133 V CA 1.772 64.133 62.300 0.101 0.000 1.048 133 V CB -0.885 31.031 31.823 0.156 0.000 0.666 133 V HN 0.424 nan 8.190 nan 0.000 0.456 134 G N -0.139 108.657 108.800 -0.006 0.000 2.432 134 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.219 134 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.219 134 G C 1.670 176.491 174.900 -0.131 0.000 1.135 134 G CA 0.710 45.770 45.100 -0.066 0.000 0.767 134 G HN 0.475 nan 8.290 nan 0.000 0.550 135 K N -0.312 120.026 120.400 -0.103 0.000 2.025 135 K HA 0.096 4.416 4.320 -0.000 0.000 0.207 135 K C 2.634 179.146 176.600 -0.147 0.000 1.049 135 K CA 1.075 57.294 56.287 -0.114 0.000 0.933 135 K CB -0.231 32.214 32.500 -0.093 0.000 0.714 135 K HN 0.268 nan 8.250 nan 0.000 0.438 136 M N 1.046 120.572 119.600 -0.124 0.000 2.213 136 M HA -0.171 4.309 4.480 -0.000 0.000 0.263 136 M C 2.307 178.362 176.300 -0.408 0.000 1.062 136 M CA 1.383 56.616 55.300 -0.111 0.000 1.105 136 M CB -0.286 32.365 32.600 0.085 0.000 1.385 136 M HN 0.109 nan 8.290 nan 0.000 0.417 137 K N 1.520 121.466 120.400 -0.757 0.000 1.978 137 K HA -0.224 4.096 4.320 -0.000 0.000 0.214 137 K C 1.717 177.919 176.600 -0.663 0.000 1.049 137 K CA 2.224 57.671 56.287 -1.400 0.000 0.939 137 K CB -0.171 31.795 32.500 -0.889 0.000 0.721 137 K HN 0.523 nan 8.250 nan 0.000 0.441 138 E N -0.120 119.862 120.200 -0.363 0.000 2.204 138 E HA -0.125 4.225 4.350 -0.000 0.000 0.194 138 E C 1.836 178.343 176.600 -0.156 0.000 0.989 138 E CA 0.873 57.148 56.400 -0.209 0.000 0.824 138 E CB -0.154 29.461 29.700 -0.141 0.000 0.756 138 E HN 0.393 nan 8.360 nan 0.000 0.477 139 A N 1.831 124.557 122.820 -0.157 0.000 1.929 139 A HA 0.140 4.460 4.320 -0.000 0.000 0.216 139 A C 2.477 180.020 177.584 -0.068 0.000 1.176 139 A CA 1.290 53.273 52.037 -0.090 0.000 0.628 139 A CB -0.540 18.417 19.000 -0.071 0.000 0.816 139 A HN 0.351 nan 8.150 nan 0.000 0.444 140 A N 0.042 122.804 122.820 -0.097 0.000 1.877 140 A HA -0.032 4.288 4.320 -0.000 0.000 0.216 140 A C 2.153 179.738 177.584 0.001 0.000 1.186 140 A CA 1.462 53.497 52.037 -0.003 0.000 0.620 140 A CB -0.660 18.395 19.000 0.091 0.000 0.822 140 A HN 0.452 nan 8.150 nan 0.000 0.443 141 L N -0.733 120.456 121.223 -0.057 0.000 2.046 141 L HA -0.208 4.132 4.340 -0.000 0.000 0.208 141 L C 3.076 179.935 176.870 -0.019 0.000 1.077 141 L CA 1.101 55.925 54.840 -0.027 0.000 0.747 141 L CB -0.593 41.429 42.059 -0.062 0.000 0.896 141 L HN 0.448 nan 8.230 nan 0.000 0.432 142 A N 0.106 122.906 122.820 -0.034 0.000 1.972 142 A HA -0.152 4.168 4.320 -0.000 0.000 0.219 142 A C 2.188 179.768 177.584 -0.008 0.000 1.169 142 A CA 1.410 53.434 52.037 -0.023 0.000 0.635 142 A CB -0.585 18.397 19.000 -0.030 0.000 0.810 142 A HN 0.395 nan 8.150 nan 0.000 0.446 143 I N -0.644 119.925 120.570 -0.001 0.000 2.500 143 I HA -0.139 4.031 4.170 -0.000 0.000 0.252 143 I C 2.086 178.216 176.117 0.021 0.000 1.142 143 I CA 0.658 61.965 61.300 0.011 0.000 1.451 143 I CB -0.063 37.948 38.000 0.018 0.000 1.093 143 I HN 0.137 nan 8.210 nan 0.000 0.430 144 V N 0.930 120.860 119.914 0.028 0.000 2.488 144 V HA -0.185 3.935 4.120 -0.000 0.000 0.246 144 V C 1.404 177.513 176.094 0.024 0.000 1.046 144 V CA 1.792 64.113 62.300 0.036 0.000 1.053 144 V CB -0.816 31.037 31.823 0.051 0.000 0.679 144 V HN 0.459 nan 8.190 nan 0.000 0.458 145 N N -0.223 118.486 118.700 0.014 0.000 2.398 145 N HA -0.003 4.737 4.740 -0.000 0.000 0.188 145 N C 0.363 175.877 175.510 0.006 0.000 1.122 145 N CA 0.001 53.056 53.050 0.008 0.000 0.866 145 N CB -0.005 38.483 38.487 0.002 0.000 0.970 145 N HN 0.320 nan 8.380 nan 0.000 0.462 146 D N 1.643 122.047 120.400 0.008 0.000 2.363 146 D HA 0.004 4.644 4.640 -0.000 0.000 0.263 146 D C -1.248 175.057 176.300 0.008 0.000 1.258 146 D CA -1.810 52.193 54.000 0.006 0.000 0.907 146 D CB 0.984 41.788 40.800 0.007 0.000 1.107 146 D HN 0.181 nan 8.370 nan 0.000 0.495 147 P HA -0.004 nan 4.420 nan 0.000 0.234 147 P C 0.043 177.347 177.300 0.007 0.000 1.167 147 P CA 0.054 63.157 63.100 0.006 0.000 0.763 147 P CB 0.136 31.839 31.700 0.004 0.000 0.835 148 A N 0.534 123.358 122.820 0.007 0.000 2.440 148 A HA 0.463 4.783 4.320 -0.000 0.000 0.251 148 A C 1.425 179.014 177.584 0.009 0.000 1.089 148 A CA 0.407 52.448 52.037 0.007 0.000 0.779 148 A CB -0.967 18.036 19.000 0.006 0.000 1.022 148 A HN 0.285 nan 8.150 nan 0.000 0.492 149 G N 0.608 109.413 108.800 0.008 0.000 2.283 149 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.280 149 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.280 149 G C -0.098 174.809 174.900 0.012 0.000 1.029 149 G CA 0.992 46.098 45.100 0.010 0.000 0.840 149 G HN 1.416 nan 8.290 nan 0.000 0.505 150 I N -1.131 119.446 120.570 0.011 0.000 2.913 150 I HA 0.446 4.616 4.170 -0.000 0.000 0.302 150 I C 0.186 176.310 176.117 0.011 0.000 1.246 150 I CA -0.853 60.455 61.300 0.013 0.000 1.010 150 I CB 1.734 39.743 38.000 0.015 0.000 1.259 150 I HN -0.010 nan 8.210 nan 0.000 0.434 151 T N 7.082 121.643 114.554 0.012 0.000 2.784 151 T HA 0.200 4.550 4.350 -0.000 0.000 0.291 151 T C -2.303 172.403 174.700 0.010 0.000 0.942 151 T CA -0.435 61.671 62.100 0.010 0.000 1.161 151 T CB -0.252 68.623 68.868 0.011 0.000 0.885 151 T HN 0.331 nan 8.240 nan 0.000 0.534 152 P HA 0.388 nan 4.420 nan 0.000 0.264 152 P C 0.125 177.429 177.300 0.006 0.000 1.193 152 P CA -0.030 63.075 63.100 0.007 0.000 0.763 152 P CB 0.811 32.514 31.700 0.005 0.000 0.810 153 G N 1.433 110.236 108.800 0.006 0.000 2.490 153 G HA2 0.317 4.277 3.960 -0.000 0.000 0.308 153 G HA3 0.317 4.277 3.960 -0.000 0.000 0.308 153 G C -2.070 172.833 174.900 0.005 0.000 1.286 153 G CA -0.580 44.524 45.100 0.006 0.000 0.825 153 G HN 0.503 nan 8.290 nan 0.000 0.479 154 D N -1.305 119.098 120.400 0.004 0.000 2.303 154 D HA 0.552 5.192 4.640 -0.000 0.000 0.236 154 D C 0.252 176.554 176.300 0.004 0.000 1.068 154 D CA -0.388 53.614 54.000 0.003 0.000 0.830 154 D CB 1.207 42.008 40.800 0.001 0.000 1.109 154 D HN 0.380 nan 8.370 nan 0.000 0.496 155 C N 2.988 122.291 119.300 0.005 0.000 2.742 155 C HA 0.229 4.689 4.460 -0.000 0.000 0.283 155 C C 1.918 176.910 174.990 0.004 0.000 1.451 155 C CA -0.359 58.664 59.018 0.007 0.000 1.785 155 C CB -1.220 26.529 27.740 0.014 0.000 2.664 155 C HN 0.643 nan 8.230 nan 0.000 0.544 156 S N 2.012 117.711 115.700 -0.001 0.000 2.348 156 S HA -0.137 4.333 4.470 -0.000 0.000 0.221 156 S C 2.320 176.914 174.600 -0.010 0.000 1.033 156 S CA 1.697 59.894 58.200 -0.005 0.000 1.010 156 S CB -0.243 62.953 63.200 -0.007 0.000 0.891 156 S HN 0.780 nan 8.310 nan 0.000 0.442 157 A N 1.665 124.478 122.820 -0.011 0.000 1.865 157 A HA -0.107 4.213 4.320 -0.000 0.000 0.217 157 A C 2.162 179.733 177.584 -0.022 0.000 1.191 157 A CA 1.681 53.707 52.037 -0.018 0.000 0.623 157 A CB -0.973 18.017 19.000 -0.017 0.000 0.826 157 A HN 0.399 nan 8.150 nan 0.000 0.444 158 L N -0.159 121.058 121.223 -0.010 0.000 2.012 158 L HA -0.147 4.193 4.340 -0.000 0.000 0.210 158 L C 2.723 179.593 176.870 0.000 0.000 1.073 158 L CA 2.400 57.239 54.840 -0.001 0.000 0.748 158 L CB -0.906 41.163 42.059 0.015 0.000 0.891 158 L HN 0.386 nan 8.230 nan 0.000 0.431 159 A N -1.679 121.144 122.820 0.005 0.000 1.908 159 A HA -0.270 4.050 4.320 -0.000 0.000 0.218 159 A C 2.548 180.128 177.584 -0.007 0.000 1.181 159 A CA 2.135 54.179 52.037 0.011 0.000 0.627 159 A CB -1.222 17.781 19.000 0.006 0.000 0.818 159 A HN 0.558 nan 8.150 nan 0.000 0.445 160 S N -0.870 114.814 115.700 -0.026 0.000 2.382 160 S HA -0.214 4.256 4.470 -0.000 0.000 0.228 160 S C 2.026 176.569 174.600 -0.095 0.000 1.027 160 S CA 1.694 59.866 58.200 -0.046 0.000 0.991 160 S CB -0.326 62.848 63.200 -0.044 0.000 0.823 160 S HN 0.684 nan 8.310 nan 0.000 0.469 161 E N 0.218 120.344 120.200 -0.123 0.000 2.047 161 E HA -0.103 4.247 4.350 -0.000 0.000 0.191 161 E C 2.022 178.382 176.600 -0.399 0.000 0.987 161 E CA 1.391 57.629 56.400 -0.270 0.000 0.799 161 E CB -0.225 29.365 29.700 -0.184 0.000 0.752 161 E HN 0.638 nan 8.360 nan 0.000 0.449 162 I N 1.034 121.532 120.570 -0.120 0.000 2.179 162 I HA -0.274 3.896 4.170 -0.000 0.000 0.242 162 I C 2.634 178.848 176.117 0.161 0.000 1.088 162 I CA 1.074 62.410 61.300 0.061 0.000 1.357 162 I CB -0.428 37.685 38.000 0.189 0.000 1.051 162 I HN 0.170 nan 8.210 nan 0.000 0.409 163 A N 0.026 122.916 122.820 0.116 0.000 1.940 163 A HA -0.272 4.048 4.320 -0.000 0.000 0.219 163 A C 2.493 180.140 177.584 0.106 0.000 1.176 163 A CA 2.265 54.392 52.037 0.150 0.000 0.631 163 A CB -0.850 18.173 19.000 0.038 0.000 0.814 163 A HN 0.447 nan 8.150 nan 0.000 0.446 164 S N -1.237 114.424 115.700 -0.065 0.000 2.359 164 S HA -0.223 4.247 4.470 -0.000 0.000 0.223 164 S C 1.954 176.543 174.600 -0.019 0.000 1.039 164 S CA 1.965 60.094 58.200 -0.119 0.000 1.042 164 S CB -0.599 62.417 63.200 -0.306 0.000 0.915 164 S HN 0.605 nan 8.310 nan 0.000 0.439 165 Y N 0.372 120.707 120.300 0.059 0.000 2.224 165 Y HA 0.062 4.612 4.550 -0.000 0.000 0.289 165 Y C 2.115 178.007 175.900 -0.014 0.000 1.146 165 Y CA 0.365 58.462 58.100 -0.006 0.000 1.182 165 Y CB -1.184 37.230 38.460 -0.077 0.000 0.983 165 Y HN 0.282 nan 8.280 nan 0.000 0.524 166 F N 0.756 120.804 119.950 0.163 0.000 2.102 166 F HA -0.212 4.315 4.527 -0.000 0.000 0.298 166 F C 2.104 177.949 175.800 0.074 0.000 1.105 166 F CA 1.690 59.751 58.000 0.101 0.000 1.239 166 F CB -0.475 38.562 39.000 0.061 0.000 0.991 166 F HN 0.053 nan 8.300 nan 0.000 0.474 167 D N -0.377 120.172 120.400 0.248 0.000 2.144 167 D HA -0.142 4.498 4.640 -0.000 0.000 0.199 167 D C 2.352 178.725 176.300 0.121 0.000 0.984 167 D CA 0.972 55.060 54.000 0.147 0.000 0.834 167 D CB -0.392 40.464 40.800 0.094 0.000 0.955 167 D HN 0.248 nan 8.370 nan 0.000 0.465 168 R N 0.629 121.205 120.500 0.126 0.000 2.105 168 R HA -0.089 4.251 4.340 -0.000 0.000 0.239 168 R C 2.285 178.639 176.300 0.090 0.000 1.135 168 R CA 1.304 57.467 56.100 0.105 0.000 0.967 168 R CB -0.169 30.209 30.300 0.130 0.000 0.861 168 R HN 0.107 nan 8.270 nan 0.000 0.442 169 A N 0.202 123.084 122.820 0.104 0.000 1.873 169 A HA -0.163 4.157 4.320 -0.000 0.000 0.215 169 A C 2.346 179.994 177.584 0.107 0.000 1.186 169 A CA 1.353 53.447 52.037 0.094 0.000 0.616 169 A CB -0.768 18.293 19.000 0.101 0.000 0.823 169 A HN 0.459 nan 8.150 nan 0.000 0.442 170 C N -0.869 118.503 119.300 0.120 0.000 2.425 170 C HA 0.053 4.513 4.460 -0.000 0.000 0.277 170 C C 3.297 178.334 174.990 0.079 0.000 1.280 170 C CA 0.765 59.842 59.018 0.099 0.000 1.744 170 C CB -1.354 26.441 27.740 0.091 0.000 1.989 170 C HN 0.692 nan 8.230 nan 0.000 0.491 171 A N 0.447 123.311 122.820 0.073 0.000 1.898 171 A HA 0.113 4.433 4.320 -0.000 0.000 0.216 171 A C 2.316 179.934 177.584 0.057 0.000 1.181 171 A CA 1.879 53.951 52.037 0.058 0.000 0.620 171 A CB -0.788 18.244 19.000 0.053 0.000 0.819 171 A HN 0.575 nan 8.150 nan 0.000 0.442 172 A N -0.325 122.531 122.820 0.060 0.000 2.119 172 A HA 0.162 4.482 4.320 -0.000 0.000 0.217 172 A C 1.902 179.531 177.584 0.075 0.000 1.153 172 A CA 1.630 53.698 52.037 0.051 0.000 0.692 172 A CB -0.632 18.388 19.000 0.034 0.000 0.799 172 A HN 1.148 nan 8.150 nan 0.000 0.458 173 V N -4.048 115.929 119.914 0.105 0.000 3.643 173 V HA 0.228 4.348 4.120 -0.000 0.000 0.280 173 V C 0.842 177.007 176.094 0.119 0.000 1.351 173 V CA 0.256 62.654 62.300 0.163 0.000 1.073 173 V CB -0.453 31.506 31.823 0.226 0.000 0.863 173 V HN 0.199 nan 8.190 nan 0.000 0.436 174 S N 0.000 115.747 115.700 0.079 0.000 2.498 174 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 174 S CA 0.000 58.233 58.200 0.055 0.000 1.107 174 S CB 0.000 63.226 63.200 0.043 0.000 0.593 174 S HN 0.000 nan 8.310 nan 0.000 0.517