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 2z93_1_C DATA FIRST_RESID 3 DATA SEQUENCE QLLESGPDLV KPSQSLSLTc TVTGYSITSG YNHWIRQFPG NKLEWMGYIH DATA SEQUENCE YRGTTNYNTS LKSRISITRD SSKNQFFLQV TTEDTATYYc ACDDFYSXDY DATA SEQUENCE WGQGTIVTVS SAKTTPPSVY PLAPXXXXXX XXXXTLGcLV KGYFPEPVTV DATA SEQUENCE TWNSGSLSSG VHTFPAVLQS DLYTLSSSVT VXXXTWPSET VTcNVAHPAS DATA SEQUENCE STKVDKKIVP R 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 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 175.983 176.000 -0.028 0.000 1.003 3 Q CA 0.000 55.783 55.803 -0.034 0.000 1.022 3 Q CB 0.000 28.677 28.738 -0.102 0.000 1.108 4 L N 2.365 123.590 121.223 0.003 0.000 2.346 4 L HA 0.654 4.994 4.340 0.001 0.000 0.276 4 L C -0.998 175.876 176.870 0.008 0.000 1.006 4 L CA -0.670 54.168 54.840 -0.004 0.000 0.817 4 L CB 1.605 43.671 42.059 0.011 0.000 1.272 4 L HN 0.189 nan 8.230 nan 0.000 0.421 5 L N 2.626 123.833 121.223 -0.028 0.000 2.505 5 L HA 0.487 4.828 4.340 0.001 0.000 0.266 5 L C -0.523 176.335 176.870 -0.021 0.000 0.954 5 L CA -0.305 54.530 54.840 -0.008 0.000 0.852 5 L CB 2.149 44.206 42.059 -0.002 0.000 1.282 5 L HN 0.519 nan 8.230 nan 0.000 0.403 6 E N 1.942 122.155 120.200 0.022 0.000 2.319 6 E HA 0.801 5.152 4.350 0.001 0.000 0.268 6 E C -0.715 175.911 176.600 0.043 0.000 1.050 6 E CA -0.263 56.180 56.400 0.071 0.000 0.878 6 E CB 1.465 31.246 29.700 0.134 0.000 1.066 6 E HN 0.610 nan 8.360 nan 0.000 0.406 7 S N -0.058 115.673 115.700 0.052 0.000 2.547 7 S HA 0.891 5.362 4.470 0.001 0.000 0.270 7 S C -0.250 174.348 174.600 -0.003 0.000 1.150 7 S CA -0.398 57.811 58.200 0.015 0.000 0.850 7 S CB 1.750 64.961 63.200 0.018 0.000 1.118 7 S HN 0.989 nan 8.310 nan 0.000 0.461 8 G N 0.841 109.621 108.800 -0.034 0.000 2.347 8 G HA2 0.421 4.381 3.960 0.001 0.000 0.321 8 G HA3 0.421 4.381 3.960 0.001 0.000 0.321 8 G C -3.435 171.414 174.900 -0.085 0.000 1.412 8 G CA -0.786 44.275 45.100 -0.065 0.000 0.990 8 G HN 0.794 nan 8.290 nan 0.000 0.637 9 P HA 0.173 nan 4.420 nan 0.000 0.264 9 P C 0.229 177.464 177.300 -0.108 0.000 1.173 9 P CA 0.418 63.463 63.100 -0.092 0.000 0.761 9 P CB 0.582 32.227 31.700 -0.093 0.000 0.794 10 D N 0.384 120.727 120.400 -0.096 0.000 2.183 10 D HA 0.078 4.718 4.640 0.001 0.000 0.205 10 D C 0.190 176.425 176.300 -0.107 0.000 0.962 10 D CA 0.760 54.692 54.000 -0.113 0.000 0.849 10 D CB 0.140 40.865 40.800 -0.126 0.000 0.978 10 D HN 0.114 nan 8.370 nan 0.000 0.488 11 L N 0.077 121.254 121.223 -0.078 0.000 2.393 11 L HA 0.596 4.937 4.340 0.001 0.000 0.260 11 L C -1.509 175.344 176.870 -0.028 0.000 1.002 11 L CA -0.994 53.819 54.840 -0.045 0.000 0.818 11 L CB 2.103 44.156 42.059 -0.010 0.000 1.369 11 L HN -0.111 nan 8.230 nan 0.000 0.412 12 V N 0.122 120.031 119.914 -0.009 0.000 3.012 12 V HA 0.631 4.752 4.120 0.001 0.000 0.307 12 V C -0.923 175.183 176.094 0.020 0.000 1.166 12 V CA -1.003 61.290 62.300 -0.013 0.000 0.974 12 V CB 1.785 33.577 31.823 -0.052 0.000 1.040 12 V HN 0.799 nan 8.190 nan 0.000 0.428 13 K N 2.460 122.870 120.400 0.017 0.000 2.118 13 K HA 0.523 4.843 4.320 0.001 0.000 0.264 13 K C -2.669 173.942 176.600 0.017 0.000 1.000 13 K CA -1.688 54.616 56.287 0.028 0.000 0.929 13 K CB 1.051 33.564 32.500 0.022 0.000 1.021 13 K HN 0.492 nan 8.250 nan 0.000 0.463 14 P HA -0.091 nan 4.420 nan 0.000 0.264 14 P C -0.242 177.062 177.300 0.007 0.000 1.179 14 P CA 0.819 63.931 63.100 0.020 0.000 0.763 14 P CB 0.542 32.256 31.700 0.023 0.000 0.806 15 S N -1.184 114.518 115.700 0.003 0.000 2.105 15 S HA -0.209 4.261 4.470 0.001 0.000 0.242 15 S C 0.603 175.193 174.600 -0.016 0.000 1.128 15 S CA 0.960 59.157 58.200 -0.005 0.000 1.482 15 S CB -1.516 61.681 63.200 -0.004 0.000 1.865 15 S HN 0.645 nan 8.310 nan 0.000 0.577 16 Q N 1.000 120.789 119.800 -0.018 0.000 2.584 16 Q HA 0.403 4.744 4.340 0.001 0.000 0.235 16 Q C 0.354 176.327 176.000 -0.046 0.000 1.079 16 Q CA 0.405 56.190 55.803 -0.031 0.000 0.977 16 Q CB 0.495 29.213 28.738 -0.033 0.000 1.293 16 Q HN 0.371 nan 8.270 nan 0.000 0.553 17 S N 0.689 116.353 115.700 -0.061 0.000 2.554 17 S HA 0.374 4.845 4.470 0.001 0.000 0.278 17 S C -0.927 173.609 174.600 -0.107 0.000 1.242 17 S CA -0.777 57.375 58.200 -0.081 0.000 1.051 17 S CB 0.521 63.671 63.200 -0.082 0.000 0.986 17 S HN 0.443 nan 8.310 nan 0.000 0.502 18 L N 4.492 125.631 121.223 -0.141 0.000 2.294 18 L HA 0.564 4.905 4.340 0.001 0.000 0.283 18 L C -0.967 175.755 176.870 -0.247 0.000 1.015 18 L CA -0.119 54.600 54.840 -0.201 0.000 0.831 18 L CB 0.996 42.909 42.059 -0.242 0.000 1.217 18 L HN 0.656 nan 8.230 nan 0.000 0.420 19 S N 6.415 121.978 115.700 -0.228 0.000 2.454 19 S HA 0.723 5.193 4.470 0.001 0.000 0.306 19 S C -0.329 174.122 174.600 -0.248 0.000 1.100 19 S CA -0.489 57.575 58.200 -0.225 0.000 1.087 19 S CB 1.856 64.962 63.200 -0.156 0.000 1.019 19 S HN 0.574 nan 8.310 nan 0.000 0.480 20 L N 2.062 123.092 121.223 -0.323 0.000 2.354 20 L HA 0.636 4.976 4.340 0.001 0.000 0.264 20 L C -0.338 176.501 176.870 -0.052 0.000 1.008 20 L CA -0.601 54.068 54.840 -0.285 0.000 0.819 20 L CB 2.557 44.282 42.059 -0.555 0.000 1.339 20 L HN 0.503 nan 8.230 nan 0.000 0.420 21 T N 0.381 115.004 114.554 0.114 0.000 2.841 21 T HA 0.328 4.678 4.350 0.001 0.000 0.283 21 T C -1.207 173.555 174.700 0.103 0.000 1.000 21 T CA -0.346 61.861 62.100 0.179 0.000 0.977 21 T CB 1.616 70.604 68.868 0.200 0.000 0.979 21 T HN 0.580 nan 8.240 nan 0.000 0.446 22 c N 3.802 122.301 118.600 -0.168 0.000 2.346 22 c HA 0.647 5.218 4.570 0.001 0.000 0.326 22 c C 0.148 174.044 174.090 -0.323 0.000 1.224 22 c CA -0.314 55.797 56.329 -0.364 0.000 1.408 22 c CB -0.629 41.258 42.510 -1.038 0.000 2.089 22 c HN 0.930 nan 8.230 nan 0.000 0.456 23 T N 5.477 119.939 114.554 -0.153 0.000 2.744 23 T HA 0.459 4.810 4.350 0.001 0.000 0.291 23 T C -0.168 174.501 174.700 -0.052 0.000 0.957 23 T CA -0.195 61.853 62.100 -0.086 0.000 1.002 23 T CB 1.062 69.908 68.868 -0.037 0.000 0.919 23 T HN 0.560 nan 8.240 nan 0.000 0.468 24 V N 4.578 124.480 119.914 -0.020 0.000 2.435 24 V HA 0.679 4.799 4.120 0.001 0.000 0.290 24 V C 0.441 176.539 176.094 0.006 0.000 1.030 24 V CA -0.759 61.543 62.300 0.003 0.000 0.881 24 V CB 1.710 33.561 31.823 0.046 0.000 0.983 24 V HN 1.097 nan 8.190 nan 0.000 0.445 25 T N 0.361 114.914 114.554 -0.003 0.000 2.893 25 T HA 0.710 5.060 4.350 0.001 0.000 0.293 25 T C 0.604 175.305 174.700 0.002 0.000 1.027 25 T CA 0.075 62.175 62.100 0.002 0.000 0.988 25 T CB 1.760 70.627 68.868 -0.002 0.000 1.043 25 T HN 1.602 nan 8.240 nan 0.000 0.461 26 G N 0.364 109.174 108.800 0.016 0.000 2.195 26 G HA2 -0.151 3.809 3.960 0.001 0.000 0.224 26 G HA3 -0.151 3.809 3.960 0.001 0.000 0.224 26 G C -0.326 174.638 174.900 0.108 0.000 0.990 26 G CA 0.155 45.273 45.100 0.030 0.000 0.639 26 G HN 1.275 nan 8.290 nan 0.000 0.514 27 Y N 0.283 120.543 120.300 -0.066 0.000 2.521 27 Y HA 0.563 5.114 4.550 0.001 0.000 0.326 27 Y C -0.371 175.505 175.900 -0.041 0.000 1.176 27 Y CA -0.211 57.857 58.100 -0.054 0.000 1.079 27 Y CB 1.384 39.809 38.460 -0.059 0.000 1.341 27 Y HN 0.484 nan 8.280 nan 0.000 0.456 28 S N 5.202 120.716 115.700 -0.310 0.000 2.499 28 S HA 0.262 4.733 4.470 0.001 0.000 0.275 28 S C 1.226 175.835 174.600 0.015 0.000 1.257 28 S CA -0.321 57.788 58.200 -0.152 0.000 1.050 28 S CB 0.004 63.063 63.200 -0.235 0.000 0.937 28 S HN 0.679 nan 8.310 nan 0.000 0.490 29 I N 3.001 123.618 120.570 0.079 0.000 3.241 29 I HA 0.028 4.199 4.170 0.001 0.000 0.280 29 I C 1.406 177.576 176.117 0.089 0.000 1.320 29 I CA 1.053 62.413 61.300 0.099 0.000 1.413 29 I CB -0.891 37.140 38.000 0.052 0.000 1.060 29 I HN 0.676 nan 8.210 nan 0.000 0.500 30 T N -3.809 110.775 114.554 0.050 0.000 3.069 30 T HA 0.247 4.597 4.350 0.001 0.000 0.252 30 T C 1.523 176.255 174.700 0.054 0.000 1.053 30 T CA 0.325 62.478 62.100 0.089 0.000 0.964 30 T CB 0.199 69.099 68.868 0.054 0.000 1.005 30 T HN 0.292 nan 8.240 nan 0.000 0.532 31 S N 0.625 116.254 115.700 -0.117 0.000 2.470 31 S HA 0.561 5.032 4.470 0.001 0.000 0.222 31 S C 1.075 175.330 174.600 -0.575 0.000 1.024 31 S CA 0.224 58.246 58.200 -0.297 0.000 0.931 31 S CB 0.243 63.136 63.200 -0.512 0.000 0.791 31 S HN 0.936 nan 8.310 nan 0.000 0.513 32 G N -0.787 107.729 108.800 -0.473 0.000 2.356 32 G HA2 0.483 4.444 3.960 0.001 0.000 0.294 32 G HA3 0.483 4.444 3.960 0.001 0.000 0.294 32 G C -1.903 172.827 174.900 -0.283 0.000 1.423 32 G CA -0.771 43.788 45.100 -0.900 0.000 0.806 32 G HN 0.047 nan 8.290 nan 0.000 0.527 33 Y N -1.637 118.530 120.300 -0.222 0.000 2.506 33 Y HA -0.202 4.348 4.550 0.001 0.000 0.020 33 Y C 0.774 176.590 175.900 -0.141 0.000 1.702 33 Y CA 0.222 58.239 58.100 -0.139 0.000 1.419 33 Y CB -0.628 37.702 38.460 -0.218 0.000 2.065 33 Y HN 0.777 nan 8.280 nan 0.000 0.254 34 N N 0.301 118.945 118.700 -0.092 0.000 2.818 34 N HA 0.572 5.313 4.740 0.001 0.000 0.312 34 N C -0.846 174.258 175.510 -0.678 0.000 1.368 34 N CA -0.357 52.417 53.050 -0.460 0.000 0.817 34 N CB 0.535 38.435 38.487 -0.977 0.000 1.116 34 N HN 0.644 nan 8.380 nan 0.000 0.519 35 H N -2.101 116.845 119.070 -0.207 0.000 2.969 35 H HA 0.158 4.714 4.556 0.001 0.000 0.304 35 H C -1.402 173.883 175.328 -0.071 0.000 1.400 35 H CA -0.469 55.600 56.048 0.036 0.000 1.182 35 H CB 0.434 30.275 29.762 0.132 0.000 1.865 35 H HN 0.486 nan 8.280 nan 0.000 0.512 36 W N 2.109 123.586 121.300 0.295 0.000 2.619 36 W HA 0.595 5.256 4.660 0.001 0.000 0.327 36 W C -0.387 176.187 176.519 0.092 0.000 1.027 36 W CA -0.594 56.873 57.345 0.204 0.000 1.233 36 W CB 1.584 31.150 29.460 0.177 0.000 1.370 36 W HN 0.455 nan 8.180 nan 0.000 0.453 37 I N 3.933 124.710 120.570 0.345 0.000 2.730 37 I HA 0.714 4.884 4.170 0.001 0.000 0.298 37 I C -0.833 175.412 176.117 0.212 0.000 1.089 37 I CA -1.081 60.363 61.300 0.241 0.000 1.041 37 I CB 1.545 39.676 38.000 0.219 0.000 1.235 37 I HN 0.555 nan 8.210 nan 0.000 0.423 38 R N 4.550 125.034 120.500 -0.027 0.000 2.837 38 R HA 0.598 4.938 4.340 0.001 0.000 0.271 38 R C -1.468 174.689 176.300 -0.239 0.000 0.993 38 R CA -0.954 54.959 56.100 -0.311 0.000 0.931 38 R CB 1.540 31.222 30.300 -1.030 0.000 1.206 38 R HN 0.713 nan 8.270 nan 0.000 0.474 39 Q N 2.005 121.685 119.800 -0.200 0.000 2.309 39 Q HA 0.331 4.672 4.340 0.001 0.000 0.270 39 Q C -1.497 174.423 176.000 -0.134 0.000 1.023 39 Q CA -0.670 55.091 55.803 -0.071 0.000 0.758 39 Q CB 1.160 30.006 28.738 0.180 0.000 1.247 39 Q HN 0.547 nan 8.270 nan 0.000 0.455 40 F N 3.574 123.549 119.950 0.041 0.000 2.440 40 F HA 0.338 4.865 4.527 0.001 0.000 0.323 40 F C -1.655 174.177 175.800 0.053 0.000 1.192 40 F CA -1.834 56.190 58.000 0.040 0.000 1.252 40 F CB 0.207 39.232 39.000 0.042 0.000 1.214 40 F HN 0.467 nan 8.300 nan 0.000 0.578 41 P HA 0.190 nan 4.420 nan 0.000 0.267 41 P C 0.427 177.824 177.300 0.160 0.000 1.209 41 P CA 0.859 64.064 63.100 0.176 0.000 0.763 41 P CB 0.615 32.413 31.700 0.164 0.000 0.816 42 G N 3.166 112.041 108.800 0.126 0.000 2.211 42 G HA2 -0.222 3.739 3.960 0.001 0.000 0.201 42 G HA3 -0.222 3.739 3.960 0.001 0.000 0.201 42 G C 0.629 175.593 174.900 0.106 0.000 0.997 42 G CA 0.061 45.223 45.100 0.103 0.000 0.652 42 G HN 0.461 nan 8.290 nan 0.000 0.500 43 N N -1.401 117.376 118.700 0.128 0.000 2.984 43 N HA -0.138 4.603 4.740 0.001 0.000 0.227 43 N C 0.477 176.067 175.510 0.134 0.000 0.903 43 N CA 1.820 54.938 53.050 0.114 0.000 0.995 43 N CB -0.857 37.673 38.487 0.072 0.000 1.065 43 N HN 0.833 nan 8.380 nan 0.000 0.585 44 K N 1.862 122.380 120.400 0.197 0.000 2.368 44 K HA 0.363 4.684 4.320 0.001 0.000 0.282 44 K C 0.076 176.829 176.600 0.256 0.000 1.035 44 K CA 0.078 56.500 56.287 0.225 0.000 0.973 44 K CB 0.297 32.952 32.500 0.259 0.000 0.957 44 K HN 0.227 nan 8.250 nan 0.000 0.474 45 L N 3.080 124.411 121.223 0.180 0.000 2.360 45 L HA 0.493 4.834 4.340 0.001 0.000 0.271 45 L C -0.039 176.945 176.870 0.191 0.000 1.057 45 L CA -0.440 54.489 54.840 0.150 0.000 0.803 45 L CB 1.341 43.474 42.059 0.124 0.000 1.207 45 L HN 0.724 nan 8.230 nan 0.000 0.445 46 E N 1.665 121.961 120.200 0.161 0.000 2.343 46 E HA 0.086 4.437 4.350 0.001 0.000 0.288 46 E C -1.863 174.881 176.600 0.240 0.000 0.907 46 E CA -0.698 55.832 56.400 0.216 0.000 0.792 46 E CB 1.144 30.990 29.700 0.244 0.000 1.275 46 E HN 0.501 nan 8.360 nan 0.000 0.402 47 W N 7.600 128.960 121.300 0.101 0.000 2.303 47 W HA 0.194 4.855 4.660 0.001 0.000 0.318 47 W C 0.253 176.866 176.519 0.157 0.000 1.362 47 W CA 0.008 57.421 57.345 0.113 0.000 1.234 47 W CB 0.702 30.215 29.460 0.088 0.000 1.248 47 W HN 0.712 nan 8.180 nan 0.000 0.546 48 M N 4.926 124.395 119.600 -0.218 0.000 2.325 48 M HA 0.298 4.779 4.480 0.001 0.000 0.265 48 M C 1.105 176.947 176.300 -0.764 0.000 1.094 48 M CA 1.325 56.454 55.300 -0.284 0.000 1.161 48 M CB -0.200 32.374 32.600 -0.043 0.000 1.358 48 M HN 0.616 nan 8.290 nan 0.000 0.446 49 G N -0.546 107.510 108.800 -1.240 0.000 2.341 49 G HA2 0.339 4.299 3.960 0.001 0.000 0.293 49 G HA3 0.339 4.299 3.960 0.001 0.000 0.293 49 G C -2.217 172.587 174.900 -0.161 0.000 1.298 49 G CA -0.771 43.595 45.100 -1.224 0.000 0.868 49 G HN 0.297 nan 8.290 nan 0.000 0.540 50 Y N -1.765 118.607 120.300 0.120 0.000 2.705 50 Y HA 0.864 5.414 4.550 0.001 0.000 0.332 50 Y C -1.267 174.658 175.900 0.041 0.000 1.221 50 Y CA -1.902 56.281 58.100 0.140 0.000 1.059 50 Y CB 1.518 40.059 38.460 0.135 0.000 1.298 50 Y HN 0.906 nan 8.280 nan 0.000 0.459 51 I N 2.041 122.791 120.570 0.301 0.000 2.447 51 I HA 0.381 4.551 4.170 0.001 0.000 0.287 51 I C -0.961 175.274 176.117 0.196 0.000 1.023 51 I CA -0.669 60.749 61.300 0.197 0.000 1.083 51 I CB 0.980 39.045 38.000 0.108 0.000 1.245 51 I HN 0.946 nan 8.210 nan 0.000 0.434 52 H N 5.775 124.938 119.070 0.155 0.000 2.771 52 H HA 0.067 4.624 4.556 0.001 0.000 0.364 52 H C 0.385 175.712 175.328 -0.003 0.000 1.133 52 H CA 0.623 56.696 56.048 0.042 0.000 1.423 52 H CB 0.717 30.482 29.762 0.005 0.000 1.425 52 H HN 0.567 nan 8.280 nan 0.000 0.606 53 Y N 1.689 121.709 120.300 -0.468 0.000 2.274 53 Y HA -0.030 4.521 4.550 0.001 0.000 0.290 53 Y C 1.555 177.360 175.900 -0.159 0.000 1.145 53 Y CA 0.803 58.735 58.100 -0.281 0.000 1.203 53 Y CB -0.045 38.248 38.460 -0.279 0.000 0.984 53 Y HN 0.338 nan 8.280 nan 0.000 0.533 54 R N 1.019 121.155 120.500 -0.605 0.000 2.449 54 R HA 0.196 4.537 4.340 0.001 0.000 0.262 54 R C 1.249 177.537 176.300 -0.019 0.000 1.006 54 R CA 0.549 56.503 56.100 -0.244 0.000 1.104 54 R CB -0.260 29.843 30.300 -0.328 0.000 1.206 54 R HN 0.830 nan 8.270 nan 0.000 0.538 55 G N -0.001 108.813 108.800 0.023 0.000 2.317 55 G HA2 -0.286 3.675 3.960 0.001 0.000 0.227 55 G HA3 -0.286 3.675 3.960 0.001 0.000 0.227 55 G C 0.494 175.434 174.900 0.066 0.000 1.042 55 G CA 0.276 45.409 45.100 0.055 0.000 0.623 55 G HN 0.365 nan 8.290 nan 0.000 0.509 56 T N 1.737 116.334 114.554 0.072 0.000 2.939 56 T HA 0.428 4.779 4.350 0.001 0.000 0.319 56 T C 0.354 175.060 174.700 0.010 0.000 1.082 56 T CA 1.427 63.534 62.100 0.012 0.000 1.133 56 T CB 1.307 70.133 68.868 -0.069 0.000 1.019 56 T HN 0.490 nan 8.240 nan 0.000 0.548 57 T N 2.665 117.142 114.554 -0.129 0.000 2.885 57 T HA 0.502 4.853 4.350 0.001 0.000 0.285 57 T C -0.806 173.556 174.700 -0.563 0.000 1.019 57 T CA -0.842 61.056 62.100 -0.336 0.000 1.010 57 T CB 0.687 69.325 68.868 -0.383 0.000 1.022 57 T HN 0.685 nan 8.240 nan 0.000 0.466 58 N N 2.866 121.065 118.700 -0.835 0.000 2.519 58 N HA 0.357 5.097 4.740 0.001 0.000 0.291 58 N C -1.713 173.473 175.510 -0.540 0.000 1.107 58 N CA -0.428 52.229 53.050 -0.656 0.000 0.904 58 N CB 1.249 39.309 38.487 -0.711 0.000 1.500 58 N HN 0.539 nan 8.380 nan 0.000 0.510 59 Y N 0.778 121.018 120.300 -0.100 0.000 2.496 59 Y HA 0.306 4.857 4.550 0.001 0.000 0.331 59 Y C 0.694 176.549 175.900 -0.075 0.000 1.140 59 Y CA -1.213 56.755 58.100 -0.219 0.000 1.166 59 Y CB 0.986 39.373 38.460 -0.122 0.000 1.249 59 Y HN 0.472 nan 8.280 nan 0.000 0.479 60 N N 0.881 119.554 118.700 -0.045 0.000 2.468 60 N HA -0.035 4.705 4.740 0.001 0.000 0.265 60 N C 0.658 176.282 175.510 0.190 0.000 1.199 60 N CA 0.522 53.702 53.050 0.216 0.000 0.928 60 N CB 1.236 39.799 38.487 0.127 0.000 1.059 60 N HN 0.764 nan 8.380 nan 0.000 0.467 61 T N 1.951 116.637 114.554 0.219 0.000 2.685 61 T HA -0.221 4.130 4.350 0.001 0.000 0.268 61 T C 1.751 176.515 174.700 0.107 0.000 1.034 61 T CA 2.354 64.543 62.100 0.148 0.000 1.149 61 T CB -0.302 68.645 68.868 0.131 0.000 0.860 61 T HN 0.773 nan 8.240 nan 0.000 0.449 62 S N 0.954 116.721 115.700 0.110 0.000 2.515 62 S HA 0.113 4.584 4.470 0.001 0.000 0.231 62 S C 1.705 176.341 174.600 0.061 0.000 0.987 62 S CA 0.512 58.762 58.200 0.084 0.000 0.936 62 S CB -0.447 62.810 63.200 0.096 0.000 0.766 62 S HN 0.497 nan 8.310 nan 0.000 0.528 63 L N -0.599 120.653 121.223 0.048 0.000 2.731 63 L HA 0.382 4.723 4.340 0.001 0.000 0.240 63 L C 2.148 178.987 176.870 -0.051 0.000 1.120 63 L CA -0.152 54.687 54.840 -0.003 0.000 0.913 63 L CB -0.131 41.912 42.059 -0.026 0.000 1.213 63 L HN 0.120 nan 8.230 nan 0.000 0.515 64 K N 1.553 121.949 120.400 -0.007 0.000 2.097 64 K HA -0.259 4.062 4.320 0.001 0.000 0.214 64 K C 2.188 178.760 176.600 -0.047 0.000 1.052 64 K CA 2.257 58.542 56.287 -0.004 0.000 0.932 64 K CB -0.249 32.292 32.500 0.069 0.000 0.716 64 K HN 0.386 nan 8.250 nan 0.000 0.455 65 S N -0.798 114.885 115.700 -0.028 0.000 2.561 65 S HA -0.007 4.463 4.470 0.001 0.000 0.225 65 S C 1.311 175.877 174.600 -0.058 0.000 0.977 65 S CA 0.482 58.663 58.200 -0.031 0.000 0.926 65 S CB -0.014 63.180 63.200 -0.010 0.000 0.769 65 S HN 0.346 nan 8.310 nan 0.000 0.533 66 R N -0.516 119.931 120.500 -0.088 0.000 2.521 66 R HA 0.531 4.871 4.340 0.001 0.000 0.289 66 R C 0.088 176.290 176.300 -0.163 0.000 0.936 66 R CA -0.160 55.882 56.100 -0.098 0.000 1.089 66 R CB 0.429 30.691 30.300 -0.064 0.000 1.348 66 R HN 0.384 nan 8.270 nan 0.000 0.536 67 I N 1.129 121.539 120.570 -0.268 0.000 2.577 67 I HA 0.373 4.543 4.170 0.001 0.000 0.305 67 I C -0.796 174.971 176.117 -0.584 0.000 0.986 67 I CA -0.555 60.493 61.300 -0.419 0.000 1.189 67 I CB 1.741 39.429 38.000 -0.521 0.000 1.355 67 I HN 0.063 nan 8.210 nan 0.000 0.476 68 S N 7.191 122.626 115.700 -0.441 0.000 2.592 68 S HA 0.533 5.004 4.470 0.001 0.000 0.275 68 S C -1.206 173.405 174.600 0.017 0.000 1.169 68 S CA -0.773 57.298 58.200 -0.216 0.000 0.958 68 S CB 0.977 64.134 63.200 -0.071 0.000 1.095 68 S HN 0.494 nan 8.310 nan 0.000 0.471 69 I N 4.237 124.996 120.570 0.315 0.000 2.382 69 I HA 0.469 4.639 4.170 0.001 0.000 0.286 69 I C 0.529 176.887 176.117 0.402 0.000 1.002 69 I CA -0.342 61.212 61.300 0.424 0.000 1.135 69 I CB 2.130 40.484 38.000 0.591 0.000 1.288 69 I HN 0.958 nan 8.210 nan 0.000 0.448 70 T N 3.616 118.429 114.554 0.431 0.000 2.768 70 T HA 0.848 5.199 4.350 0.001 0.000 0.268 70 T C -0.411 174.614 174.700 0.542 0.000 0.969 70 T CA -0.929 61.419 62.100 0.412 0.000 1.008 70 T CB 2.109 71.174 68.868 0.329 0.000 1.371 70 T HN 0.759 nan 8.240 nan 0.000 0.587 71 R N -0.671 120.130 120.500 0.502 0.000 2.687 71 R HA 0.534 4.875 4.340 0.001 0.000 0.265 71 R C -2.429 174.121 176.300 0.416 0.000 1.048 71 R CA -0.827 55.521 56.100 0.414 0.000 0.884 71 R CB 1.076 31.533 30.300 0.262 0.000 1.258 71 R HN 0.581 nan 8.270 nan 0.000 0.469 72 D N 1.208 121.829 120.400 0.368 0.000 2.461 72 D HA 0.273 4.913 4.640 0.001 0.000 0.240 72 D C -0.024 176.372 176.300 0.161 0.000 1.094 72 D CA -0.404 53.774 54.000 0.297 0.000 0.868 72 D CB 2.025 43.071 40.800 0.409 0.000 1.062 72 D HN 0.537 nan 8.370 nan 0.000 0.530 73 S N 1.411 117.186 115.700 0.126 0.000 2.353 73 S HA -0.190 4.280 4.470 0.001 0.000 0.222 73 S C 2.036 176.675 174.600 0.065 0.000 1.035 73 S CA 1.658 59.908 58.200 0.083 0.000 1.025 73 S CB -0.093 63.148 63.200 0.068 0.000 0.902 73 S HN 0.705 nan 8.310 nan 0.000 0.440 74 S N 1.554 117.295 115.700 0.068 0.000 2.440 74 S HA -0.087 4.383 4.470 0.001 0.000 0.240 74 S C 1.342 175.974 174.600 0.053 0.000 1.014 74 S CA 1.009 59.240 58.200 0.052 0.000 0.980 74 S CB -0.338 62.893 63.200 0.052 0.000 0.775 74 S HN 0.504 nan 8.310 nan 0.000 0.499 75 K N 0.889 121.333 120.400 0.074 0.000 2.355 75 K HA 0.234 4.554 4.320 0.001 0.000 0.198 75 K C 0.224 176.851 176.600 0.046 0.000 1.039 75 K CA 0.021 56.348 56.287 0.067 0.000 1.075 75 K CB -0.095 32.468 32.500 0.105 0.000 0.870 75 K HN 0.463 nan 8.250 nan 0.000 0.540 76 N N 2.277 121.005 118.700 0.047 0.000 2.738 76 N HA -0.203 4.537 4.740 0.001 0.000 0.249 76 N C -1.282 174.241 175.510 0.021 0.000 1.047 76 N CA 0.424 53.497 53.050 0.039 0.000 0.707 76 N CB -0.384 38.120 38.487 0.027 0.000 0.937 76 N HN 0.376 nan 8.380 nan 0.000 0.545 77 Q N 0.645 120.433 119.800 -0.020 0.000 2.347 77 Q HA 0.516 4.856 4.340 0.001 0.000 0.271 77 Q C -0.803 174.962 176.000 -0.390 0.000 1.064 77 Q CA -0.781 54.893 55.803 -0.215 0.000 0.800 77 Q CB 1.410 29.978 28.738 -0.284 0.000 1.304 77 Q HN 0.343 nan 8.270 nan 0.000 0.438 78 F N -0.324 119.280 119.950 -0.577 0.000 2.561 78 F HA 0.853 5.381 4.527 0.001 0.000 0.321 78 F C -1.366 174.138 175.800 -0.495 0.000 1.065 78 F CA -1.041 56.688 58.000 -0.452 0.000 0.934 78 F CB 1.031 39.977 39.000 -0.089 0.000 1.215 78 F HN 0.307 nan 8.300 nan 0.000 0.471 79 F N 1.837 122.045 119.950 0.431 0.000 2.611 79 F HA 0.702 5.229 4.527 0.001 0.000 0.324 79 F C -1.008 174.913 175.800 0.201 0.000 1.061 79 F CA -1.291 56.872 58.000 0.273 0.000 0.954 79 F CB 1.712 40.760 39.000 0.079 0.000 1.301 79 F HN 0.586 nan 8.300 nan 0.000 0.482 80 L N 1.737 122.814 121.223 -0.243 0.000 2.341 80 L HA 0.551 4.892 4.340 0.001 0.000 0.278 80 L C -1.060 175.587 176.870 -0.371 0.000 1.005 80 L CA -0.181 54.245 54.840 -0.691 0.000 0.818 80 L CB 1.614 42.587 42.059 -1.810 0.000 1.259 80 L HN 0.661 nan 8.230 nan 0.000 0.418 81 Q N 4.084 123.739 119.800 -0.241 0.000 2.356 81 Q HA 0.839 5.179 4.340 0.001 0.000 0.270 81 Q C -1.711 174.172 176.000 -0.195 0.000 1.058 81 Q CA -0.687 55.002 55.803 -0.191 0.000 0.802 81 Q CB 2.765 31.430 28.738 -0.121 0.000 1.303 81 Q HN 0.726 nan 8.270 nan 0.000 0.444 82 V N -1.192 118.719 119.914 -0.005 0.000 3.062 82 V HA 0.691 4.812 4.120 0.001 0.000 0.261 82 V C -1.021 175.090 176.094 0.030 0.000 1.772 82 V CA -0.693 61.618 62.300 0.017 0.000 0.967 82 V CB 1.306 33.134 31.823 0.008 0.000 1.331 82 V HN 0.869 nan 8.190 nan 0.000 0.459 83 T N -1.926 112.659 114.554 0.052 0.000 2.864 83 T HA 0.599 4.949 4.350 0.001 0.000 0.289 83 T C 1.179 175.926 174.700 0.078 0.000 1.082 83 T CA 0.131 62.263 62.100 0.053 0.000 1.009 83 T CB 1.407 70.302 68.868 0.045 0.000 1.234 83 T HN 2.148 nan 8.240 nan 0.000 0.526 84 T N -1.748 112.852 114.554 0.076 0.000 2.897 84 T HA -0.115 4.235 4.350 0.001 0.000 0.271 84 T C 1.427 176.200 174.700 0.123 0.000 1.084 84 T CA 1.600 63.760 62.100 0.100 0.000 1.123 84 T CB -0.642 68.278 68.868 0.087 0.000 0.865 84 T HN 0.704 nan 8.240 nan 0.000 0.496 85 E N 1.154 121.417 120.200 0.105 0.000 2.338 85 E HA -0.059 4.292 4.350 0.001 0.000 0.197 85 E C 1.336 178.083 176.600 0.245 0.000 1.007 85 E CA 0.614 57.080 56.400 0.111 0.000 0.849 85 E CB -0.181 29.544 29.700 0.043 0.000 0.774 85 E HN 0.507 nan 8.360 nan 0.000 0.506 86 D N -0.199 120.346 120.400 0.241 0.000 2.328 86 D HA -0.011 4.630 4.640 0.001 0.000 0.226 86 D C -0.219 176.282 176.300 0.335 0.000 1.066 86 D CA 0.332 54.522 54.000 0.316 0.000 0.861 86 D CB 0.172 41.101 40.800 0.215 0.000 0.912 86 D HN 0.033 nan 8.370 nan 0.000 0.521 87 T N 1.288 116.015 114.554 0.288 0.000 2.888 87 T HA 0.472 4.822 4.350 0.001 0.000 0.301 87 T C 0.280 175.144 174.700 0.274 0.000 1.001 87 T CA -0.022 62.230 62.100 0.252 0.000 1.147 87 T CB 1.244 70.236 68.868 0.206 0.000 0.931 87 T HN 0.187 nan 8.240 nan 0.000 0.541 88 A N 2.866 125.823 122.820 0.228 0.000 2.402 88 A HA 0.556 4.877 4.320 0.001 0.000 0.295 88 A C -0.522 177.101 177.584 0.065 0.000 1.001 88 A CA -1.047 51.026 52.037 0.060 0.000 0.592 88 A CB 0.396 19.221 19.000 -0.291 0.000 1.404 88 A HN 0.564 nan 8.150 nan 0.000 0.493 89 T N 1.491 115.996 114.554 -0.082 0.000 2.743 89 T HA 0.558 4.908 4.350 0.001 0.000 0.293 89 T C -1.198 173.349 174.700 -0.254 0.000 0.945 89 T CA 0.578 62.600 62.100 -0.129 0.000 1.030 89 T CB -0.171 68.579 68.868 -0.197 0.000 0.912 89 T HN 0.334 nan 8.240 nan 0.000 0.483 90 Y N 2.570 122.738 120.300 -0.219 0.000 2.335 90 Y HA 0.436 4.986 4.550 0.001 0.000 0.339 90 Y C -0.302 175.577 175.900 -0.035 0.000 0.987 90 Y CA -1.105 56.969 58.100 -0.043 0.000 1.140 90 Y CB 0.685 39.160 38.460 0.024 0.000 1.173 90 Y HN 0.579 nan 8.280 nan 0.000 0.486 91 Y N 2.133 122.636 120.300 0.337 0.000 2.364 91 Y HA 0.505 5.056 4.550 0.001 0.000 0.340 91 Y C 0.208 176.194 175.900 0.142 0.000 0.975 91 Y CA -1.271 57.002 58.100 0.289 0.000 1.089 91 Y CB 1.168 39.865 38.460 0.394 0.000 1.192 91 Y HN 0.684 nan 8.280 nan 0.000 0.454 92 c N 1.002 119.612 118.600 0.017 0.000 2.365 92 c HA 1.029 5.600 4.570 0.001 0.000 0.349 92 c C 0.120 174.081 174.090 -0.214 0.000 1.191 92 c CA -0.619 55.399 56.329 -0.520 0.000 2.114 92 c CB 0.331 42.126 42.510 -1.192 0.000 2.367 92 c HN 1.056 nan 8.230 nan 0.000 0.530 93 A N 0.579 123.263 122.820 -0.226 0.000 2.564 93 A HA 0.914 5.234 4.320 0.001 0.000 0.291 93 A C -0.679 176.770 177.584 -0.224 0.000 1.102 93 A CA 0.064 51.911 52.037 -0.316 0.000 0.660 93 A CB 0.728 19.195 19.000 -0.889 0.000 1.283 93 A HN 2.463 nan 8.150 nan 0.000 0.430 94 C N 0.360 119.518 119.300 -0.236 0.000 2.994 94 C HA 0.988 5.448 4.460 0.001 0.000 0.305 94 C C -1.423 173.483 174.990 -0.140 0.000 1.251 94 C CA -0.075 58.791 59.018 -0.253 0.000 1.478 94 C CB 1.596 29.079 27.740 -0.428 0.000 1.922 94 C HN 1.314 nan 8.230 nan 0.000 0.472 95 D N 0.940 121.342 120.400 0.003 0.000 2.622 95 D HA 0.401 5.042 4.640 0.001 0.000 0.255 95 D C -1.629 174.874 176.300 0.338 0.000 1.246 95 D CA -0.206 53.891 54.000 0.162 0.000 0.795 95 D CB 1.780 42.647 40.800 0.112 0.000 1.369 95 D HN 0.764 nan 8.370 nan 0.000 0.425 96 D N 0.505 121.110 120.400 0.342 0.000 2.940 96 D HA 0.153 4.793 4.640 0.001 0.000 0.366 96 D C 0.938 177.366 176.300 0.214 0.000 1.446 96 D CA -0.573 53.587 54.000 0.267 0.000 0.780 96 D CB -0.677 40.248 40.800 0.209 0.000 1.206 96 D HN 0.428 nan 8.370 nan 0.000 0.454 97 F N 0.407 120.309 119.950 -0.080 0.000 2.571 97 F HA -0.478 4.050 4.527 0.001 0.000 0.671 97 F C 0.263 175.913 175.800 -0.250 0.000 0.488 97 F CA 2.043 59.895 58.000 -0.247 0.000 0.731 97 F CB -1.002 37.727 39.000 -0.450 0.000 1.619 97 F HN 0.105 nan 8.300 nan 0.000 0.262 98 Y N 0.794 121.167 120.300 0.122 0.000 2.395 98 Y HA 0.194 4.745 4.550 0.001 0.000 0.293 98 Y C 1.545 177.422 175.900 -0.038 0.000 1.123 98 Y CA 0.903 59.005 58.100 0.003 0.000 1.227 98 Y CB -0.171 38.346 38.460 0.094 0.000 1.012 98 Y HN 0.346 nan 8.280 nan 0.000 0.552 102 Y N -1.069 119.185 120.300 -0.077 0.000 2.504 102 Y HA 0.652 5.203 4.550 0.001 0.000 0.344 102 Y C -0.976 174.933 175.900 0.016 0.000 1.023 102 Y CA -0.742 57.364 58.100 0.009 0.000 1.020 102 Y CB 2.144 40.508 38.460 -0.159 0.000 1.282 102 Y HN 0.333 nan 8.280 nan 0.000 0.454 103 W N 0.751 122.084 121.300 0.055 0.000 2.915 103 W HA 0.689 5.349 4.660 0.001 0.000 0.337 103 W C 0.233 176.797 176.519 0.076 0.000 1.102 103 W CA -1.336 56.034 57.345 0.042 0.000 1.224 103 W CB 1.554 30.994 29.460 -0.033 0.000 1.416 103 W HN 0.711 nan 8.180 nan 0.000 0.503 104 G N 0.670 109.664 108.800 0.322 0.000 2.621 104 G HA2 0.264 4.225 3.960 0.001 0.000 0.271 104 G HA3 0.264 4.225 3.960 0.001 0.000 0.271 104 G C 0.539 175.635 174.900 0.326 0.000 1.236 104 G CA -0.451 44.787 45.100 0.231 0.000 0.958 104 G HN 0.646 nan 8.290 nan 0.000 0.512 105 Q N -0.716 119.211 119.800 0.213 0.000 2.482 105 Q HA 0.329 4.669 4.340 0.001 0.000 0.209 105 Q C 0.958 177.066 176.000 0.181 0.000 0.961 105 Q CA 0.405 56.331 55.803 0.205 0.000 0.945 105 Q CB -0.210 28.588 28.738 0.100 0.000 1.012 105 Q HN 1.411 nan 8.270 nan 0.000 0.515 106 G N 0.259 109.129 108.800 0.116 0.000 2.750 106 G HA2 -0.214 3.747 3.960 0.001 0.000 0.686 106 G HA3 -0.214 3.747 3.960 0.001 0.000 0.686 106 G C -0.787 174.000 174.900 -0.188 0.000 1.395 106 G CA -0.054 44.856 45.100 -0.317 0.000 0.918 106 G HN 0.289 nan 8.290 nan 0.000 0.594 107 T N 1.353 115.820 114.554 -0.146 0.000 2.886 107 T HA 0.628 4.979 4.350 0.001 0.000 0.292 107 T C 0.498 175.169 174.700 -0.048 0.000 1.012 107 T CA -0.623 61.435 62.100 -0.070 0.000 0.982 107 T CB 0.670 69.527 68.868 -0.018 0.000 1.018 107 T HN 0.713 nan 8.240 nan 0.000 0.451 108 I N 4.526 125.059 120.570 -0.062 0.000 2.371 108 I HA 0.415 4.585 4.170 0.001 0.000 0.290 108 I C -0.411 175.683 176.117 -0.039 0.000 1.028 108 I CA -0.599 60.681 61.300 -0.033 0.000 1.345 108 I CB 1.393 39.352 38.000 -0.069 0.000 1.407 108 I HN 0.278 nan 8.210 nan 0.000 0.501 109 V N 5.179 125.103 119.914 0.016 0.000 2.487 109 V HA 0.386 4.506 4.120 0.001 0.000 0.298 109 V C -0.055 176.042 176.094 0.005 0.000 1.028 109 V CA -0.507 61.755 62.300 -0.063 0.000 0.860 109 V CB 1.890 33.561 31.823 -0.255 0.000 0.991 109 V HN 0.702 nan 8.190 nan 0.000 0.427 110 T N 4.018 118.554 114.554 -0.030 0.000 2.823 110 T HA 0.583 4.933 4.350 0.001 0.000 0.279 110 T C -0.408 174.321 174.700 0.048 0.000 0.998 110 T CA -0.378 61.733 62.100 0.019 0.000 0.994 110 T CB 1.737 70.570 68.868 -0.057 0.000 0.960 110 T HN 0.364 nan 8.240 nan 0.000 0.448 111 V N 3.103 123.077 119.914 0.099 0.000 2.347 111 V HA 0.800 4.921 4.120 0.001 0.000 0.280 111 V C 0.085 176.263 176.094 0.139 0.000 1.021 111 V CA -0.285 62.071 62.300 0.094 0.000 0.847 111 V CB 1.099 32.973 31.823 0.084 0.000 0.990 111 V HN 0.960 nan 8.190 nan 0.000 0.444 112 S N 3.020 118.807 115.700 0.145 0.000 2.645 112 S HA 0.341 4.811 4.470 0.001 0.000 0.268 112 S C 0.397 175.073 174.600 0.127 0.000 1.110 112 S CA 0.012 58.309 58.200 0.162 0.000 0.823 112 S CB 1.939 65.321 63.200 0.304 0.000 1.091 112 S HN 0.523 nan 8.310 nan 0.000 0.466 113 S N 0.938 116.681 115.700 0.073 0.000 2.535 113 S HA 0.427 4.897 4.470 0.001 0.000 0.214 113 S C 0.786 175.401 174.600 0.025 0.000 0.980 113 S CA 0.320 58.546 58.200 0.043 0.000 0.907 113 S CB 0.115 63.323 63.200 0.013 0.000 0.790 113 S HN 1.011 nan 8.310 nan 0.000 0.510 114 A N 2.975 125.784 122.820 -0.018 0.000 2.520 114 A HA 0.266 4.587 4.320 0.001 0.000 0.235 114 A C 0.511 178.115 177.584 0.034 0.000 1.065 114 A CA -0.177 51.769 52.037 -0.152 0.000 0.764 114 A CB 0.051 18.670 19.000 -0.634 0.000 1.002 114 A HN 0.526 nan 8.150 nan 0.000 0.502 115 K N 1.042 121.449 120.400 0.010 0.000 2.118 115 K HA 0.441 4.761 4.320 0.001 0.000 0.264 115 K C -0.528 176.221 176.600 0.248 0.000 1.000 115 K CA -0.403 55.953 56.287 0.114 0.000 0.929 115 K CB 0.415 32.947 32.500 0.053 0.000 1.021 115 K HN 0.424 nan 8.250 nan 0.000 0.463 116 T N 2.157 116.860 114.554 0.248 0.000 2.888 116 T HA 0.094 4.445 4.350 0.001 0.000 0.301 116 T C -0.525 174.297 174.700 0.203 0.000 1.001 116 T CA 0.045 62.316 62.100 0.285 0.000 1.147 116 T CB 0.393 69.383 68.868 0.204 0.000 0.931 116 T HN 0.569 nan 8.240 nan 0.000 0.541 117 T N 6.478 121.158 114.554 0.211 0.000 2.881 117 T HA 0.432 4.782 4.350 0.001 0.000 0.291 117 T C -2.526 172.152 174.700 -0.036 0.000 0.990 117 T CA -1.249 60.906 62.100 0.090 0.000 0.976 117 T CB 1.838 70.760 68.868 0.089 0.000 0.970 117 T HN 0.340 nan 8.240 nan 0.000 0.438 118 P HA 0.289 nan 4.420 nan 0.000 0.272 118 P C -2.755 174.464 177.300 -0.134 0.000 1.230 118 P CA -1.494 61.499 63.100 -0.179 0.000 0.788 118 P CB -0.037 31.621 31.700 -0.070 0.000 0.949 119 P HA 0.180 nan 4.420 nan 0.000 0.284 119 P C -0.688 176.541 177.300 -0.119 0.000 1.258 119 P CA -0.391 62.669 63.100 -0.067 0.000 0.824 119 P CB 0.843 32.483 31.700 -0.100 0.000 1.038 120 S N 0.613 116.211 115.700 -0.170 0.000 2.442 120 S HA 0.332 4.803 4.470 0.001 0.000 0.297 120 S C 0.021 174.288 174.600 -0.555 0.000 1.131 120 S CA -0.588 57.403 58.200 -0.349 0.000 1.092 120 S CB 0.616 63.572 63.200 -0.407 0.000 0.998 120 S HN 0.197 nan 8.310 nan 0.000 0.478 121 V N 5.005 124.657 119.914 -0.436 0.000 2.328 121 V HA 0.316 4.437 4.120 0.001 0.000 0.278 121 V C -1.270 174.679 176.094 -0.242 0.000 1.021 121 V CA -0.642 61.465 62.300 -0.322 0.000 0.838 121 V CB -0.050 31.672 31.823 -0.168 0.000 0.999 121 V HN 0.740 nan 8.190 nan 0.000 0.447 122 Y N 6.847 127.168 120.300 0.036 0.000 2.353 122 Y HA 0.458 5.008 4.550 0.001 0.000 0.340 122 Y C -1.941 173.994 175.900 0.057 0.000 0.972 122 Y CA -3.683 54.444 58.100 0.044 0.000 1.157 122 Y CB 1.096 39.585 38.460 0.048 0.000 1.157 122 Y HN 0.431 nan 8.280 nan 0.000 0.495 123 P HA 0.177 nan 4.420 nan 0.000 0.276 123 P C -0.856 176.541 177.300 0.162 0.000 1.230 123 P CA -0.025 63.176 63.100 0.168 0.000 0.776 123 P CB 1.433 33.221 31.700 0.147 0.000 0.888 124 L N 2.601 123.916 121.223 0.153 0.000 2.324 124 L HA 0.570 4.910 4.340 0.001 0.000 0.274 124 L C 0.435 177.338 176.870 0.055 0.000 1.012 124 L CA -0.758 54.147 54.840 0.107 0.000 0.859 124 L CB 1.408 43.533 42.059 0.110 0.000 1.224 124 L HN 0.356 nan 8.230 nan 0.000 0.429 125 A N 4.121 126.983 122.820 0.070 0.000 2.312 125 A HA 0.867 5.187 4.320 0.001 0.000 0.326 125 A C -2.085 175.542 177.584 0.071 0.000 1.172 125 A CA -1.220 50.859 52.037 0.069 0.000 0.821 125 A CB 0.309 19.431 19.000 0.204 0.000 1.166 125 A HN 0.494 nan 8.150 nan 0.000 0.493 138 L N 2.072 123.068 121.223 -0.379 0.000 2.333 138 L HA 0.941 5.281 4.340 0.001 0.000 0.269 138 L C 0.872 177.591 176.870 -0.251 0.000 1.010 138 L CA -0.188 54.402 54.840 -0.417 0.000 0.818 138 L CB 1.768 43.443 42.059 -0.641 0.000 1.306 138 L HN 0.864 nan 8.230 nan 0.000 0.430 139 G N -0.866 107.924 108.800 -0.017 0.000 2.932 139 G HA2 0.593 4.554 3.960 0.001 0.000 0.283 139 G HA3 0.593 4.554 3.960 0.001 0.000 0.283 139 G C -1.576 173.584 174.900 0.433 0.000 1.336 139 G CA -0.520 44.688 45.100 0.180 0.000 1.056 139 G HN 0.678 nan 8.290 nan 0.000 0.522 140 c N 0.399 119.214 118.600 0.359 0.000 3.087 140 c HA 0.339 4.910 4.570 0.001 0.000 0.386 140 c C -1.066 173.137 174.090 0.188 0.000 1.013 140 c CA -0.882 55.599 56.329 0.255 0.000 1.287 140 c CB -0.637 41.986 42.510 0.188 0.000 1.615 140 c HN 0.796 nan 8.230 nan 0.000 0.536 141 L N 6.627 127.955 121.223 0.176 0.000 2.283 141 L HA 0.698 5.038 4.340 0.001 0.000 0.287 141 L C -0.322 176.598 176.870 0.084 0.000 1.073 141 L CA 0.379 55.325 54.840 0.177 0.000 0.822 141 L CB 1.156 43.370 42.059 0.259 0.000 1.186 141 L HN 0.469 nan 8.230 nan 0.000 0.436 142 V N 5.702 125.669 119.914 0.089 0.000 2.370 142 V HA 0.517 4.637 4.120 0.001 0.000 0.279 142 V C -0.008 176.183 176.094 0.161 0.000 1.029 142 V CA -0.648 61.680 62.300 0.046 0.000 0.870 142 V CB 1.022 32.869 31.823 0.040 0.000 0.984 142 V HN 0.796 nan 8.190 nan 0.000 0.451 143 K N 3.151 123.594 120.400 0.072 0.000 2.501 143 K HA 0.622 4.943 4.320 0.001 0.000 0.252 143 K C 0.285 176.942 176.600 0.095 0.000 0.934 143 K CA 0.124 56.488 56.287 0.128 0.000 0.797 143 K CB 1.871 34.468 32.500 0.161 0.000 1.270 143 K HN 0.972 nan 8.250 nan 0.000 0.431 144 G N 2.844 111.693 108.800 0.082 0.000 2.164 144 G HA2 -0.230 3.730 3.960 0.001 0.000 0.212 144 G HA3 -0.230 3.730 3.960 0.001 0.000 0.212 144 G C -0.886 174.059 174.900 0.074 0.000 1.031 144 G CA 0.543 45.667 45.100 0.040 0.000 0.730 144 G HN 0.642 nan 8.290 nan 0.000 0.501 145 Y N -1.734 118.596 120.300 0.050 0.000 2.567 145 Y HA 0.898 5.449 4.550 0.001 0.000 0.333 145 Y C -0.508 175.572 175.900 0.300 0.000 1.106 145 Y CA -3.082 55.022 58.100 0.007 0.000 1.157 145 Y CB 1.539 39.895 38.460 -0.174 0.000 1.277 145 Y HN 0.548 nan 8.280 nan 0.000 0.490 146 F N 2.900 123.013 119.950 0.272 0.000 2.669 146 F HA 0.569 5.096 4.527 0.001 0.000 0.315 146 F C -3.165 172.894 175.800 0.431 0.000 1.109 146 F CA -1.802 56.405 58.000 0.344 0.000 1.028 146 F CB 2.116 41.198 39.000 0.136 0.000 1.287 146 F HN 0.489 nan 8.300 nan 0.000 0.452 147 P HA 0.295 nan 4.420 nan 0.000 0.304 147 P C -1.004 176.235 177.300 -0.101 0.000 1.310 147 P CA -0.318 62.312 63.100 -0.783 0.000 0.796 147 P CB 1.412 32.460 31.700 -1.086 0.000 1.297 148 E N 0.319 120.387 120.200 -0.220 0.000 2.408 148 E HA 0.160 4.511 4.350 0.001 0.000 0.259 148 E C -1.770 174.721 176.600 -0.180 0.000 1.110 148 E CA -0.805 55.503 56.400 -0.152 0.000 0.929 148 E CB -0.249 29.269 29.700 -0.302 0.000 0.971 148 E HN 0.432 nan 8.360 nan 0.000 0.438 149 P HA 0.404 nan 4.420 nan 0.000 0.307 149 P C -0.829 176.354 177.300 -0.195 0.000 1.307 149 P CA -0.577 62.440 63.100 -0.139 0.000 0.814 149 P CB 1.528 33.151 31.700 -0.129 0.000 1.311 150 V N -0.631 119.172 119.914 -0.185 0.000 3.007 150 V HA 0.575 4.695 4.120 0.001 0.000 0.311 150 V C -0.162 175.832 176.094 -0.167 0.000 1.120 150 V CA -0.394 61.754 62.300 -0.253 0.000 0.980 150 V CB 2.327 33.833 31.823 -0.528 0.000 1.033 150 V HN 0.905 nan 8.190 nan 0.000 0.429 151 T N 0.534 114.998 114.554 -0.150 0.000 2.876 151 T HA 0.858 5.209 4.350 0.001 0.000 0.289 151 T C -1.169 173.457 174.700 -0.123 0.000 1.014 151 T CA -0.670 61.363 62.100 -0.110 0.000 0.986 151 T CB 1.739 70.551 68.868 -0.095 0.000 1.021 151 T HN 0.427 nan 8.240 nan 0.000 0.458 152 V N 2.751 122.605 119.914 -0.100 0.000 2.656 152 V HA 0.875 4.995 4.120 0.001 0.000 0.307 152 V C 0.126 176.142 176.094 -0.131 0.000 1.051 152 V CA -0.634 61.580 62.300 -0.143 0.000 0.893 152 V CB 1.864 33.633 31.823 -0.091 0.000 0.999 152 V HN 1.370 nan 8.190 nan 0.000 0.426 153 T N -0.208 114.195 114.554 -0.252 0.000 2.868 153 T HA 0.695 5.045 4.350 0.001 0.000 0.306 153 T C -1.728 172.742 174.700 -0.383 0.000 1.224 153 T CA -0.693 61.310 62.100 -0.162 0.000 1.012 153 T CB 1.725 70.543 68.868 -0.084 0.000 1.221 153 T HN 0.446 nan 8.240 nan 0.000 0.499 154 W N 1.041 122.319 121.300 -0.037 0.000 2.587 154 W HA 0.592 5.253 4.660 0.001 0.000 0.324 154 W C 0.026 176.532 176.519 -0.022 0.000 1.040 154 W CA -0.348 56.978 57.345 -0.032 0.000 1.222 154 W CB 0.891 30.324 29.460 -0.045 0.000 1.381 154 W HN 0.845 nan 8.180 nan 0.000 0.483 155 N N 1.836 120.627 118.700 0.151 0.000 2.725 155 N HA -0.235 4.505 4.740 0.001 0.000 0.251 155 N C 0.078 175.618 175.510 0.051 0.000 1.031 155 N CA 1.510 54.620 53.050 0.101 0.000 0.720 155 N CB -1.744 36.820 38.487 0.128 0.000 0.930 155 N HN 0.538 nan 8.380 nan 0.000 0.543 156 S N -2.589 113.116 115.700 0.007 0.000 3.641 156 S HA -0.148 4.322 4.470 0.001 0.000 0.346 156 S C 1.493 176.096 174.600 0.005 0.000 1.074 156 S CA 1.754 59.949 58.200 -0.008 0.000 1.026 156 S CB -1.518 61.681 63.200 -0.001 0.000 0.908 156 S HN 1.620 nan 8.310 nan 0.000 0.479 157 G N -0.131 108.681 108.800 0.020 0.000 2.320 157 G HA2 -0.403 3.558 3.960 0.001 0.000 0.242 157 G HA3 -0.403 3.558 3.960 0.001 0.000 0.242 157 G C 1.181 176.105 174.900 0.040 0.000 1.033 157 G CA 1.127 46.244 45.100 0.028 0.000 0.620 157 G HN 1.702 nan 8.290 nan 0.000 0.517 158 S N -0.020 115.704 115.700 0.040 0.000 2.374 158 S HA 0.052 4.523 4.470 0.001 0.000 0.227 158 S C 1.624 176.251 174.600 0.045 0.000 1.037 158 S CA 1.604 59.826 58.200 0.037 0.000 1.024 158 S CB -0.158 63.064 63.200 0.038 0.000 0.861 158 S HN 1.171 nan 8.310 nan 0.000 0.456 159 L N 3.346 124.615 121.223 0.076 0.000 2.672 159 L HA 0.314 4.654 4.340 0.001 0.000 0.238 159 L C 1.606 178.513 176.870 0.060 0.000 1.392 159 L CA -0.084 54.799 54.840 0.072 0.000 1.238 159 L CB -0.856 41.278 42.059 0.125 0.000 1.548 159 L HN 0.507 nan 8.230 nan 0.000 0.423 160 S N -1.204 114.514 115.700 0.029 0.000 2.343 160 S HA -0.089 4.381 4.470 0.001 0.000 0.219 160 S C 1.063 175.643 174.600 -0.034 0.000 1.033 160 S CA 0.737 58.943 58.200 0.010 0.000 1.014 160 S CB -0.851 62.348 63.200 -0.000 0.000 0.915 160 S HN 0.683 nan 8.310 nan 0.000 0.435 161 S N 0.713 116.383 115.700 -0.050 0.000 2.579 161 S HA 0.530 5.000 4.470 0.001 0.000 0.275 161 S C 1.241 175.756 174.600 -0.141 0.000 1.345 161 S CA -0.199 57.950 58.200 -0.086 0.000 1.031 161 S CB 0.369 63.532 63.200 -0.061 0.000 0.892 161 S HN 1.740 nan 8.310 nan 0.000 0.529 162 G N 0.245 108.928 108.800 -0.196 0.000 2.148 162 G HA2 -0.218 3.743 3.960 0.001 0.000 0.254 162 G HA3 -0.218 3.743 3.960 0.001 0.000 0.254 162 G C -0.022 174.613 174.900 -0.441 0.000 0.981 162 G CA 0.049 44.985 45.100 -0.272 0.000 0.670 162 G HN 1.071 nan 8.290 nan 0.000 0.528 163 V N 1.869 121.522 119.914 -0.435 0.000 2.567 163 V HA 0.597 4.717 4.120 0.001 0.000 0.289 163 V C 0.075 175.828 176.094 -0.569 0.000 1.049 163 V CA -0.696 61.358 62.300 -0.410 0.000 0.969 163 V CB 1.577 33.322 31.823 -0.131 0.000 0.995 163 V HN 0.355 nan 8.190 nan 0.000 0.471 164 H N 2.037 121.024 119.070 -0.139 0.000 2.970 164 H HA 0.370 4.926 4.556 0.001 0.000 0.315 164 H C -0.615 174.510 175.328 -0.338 0.000 0.992 164 H CA -0.425 55.443 56.048 -0.299 0.000 1.363 164 H CB 1.749 31.293 29.762 -0.364 0.000 1.532 164 H HN 0.547 nan 8.280 nan 0.000 0.514 165 T N 5.091 119.526 114.554 -0.198 0.000 2.770 165 T HA 0.321 4.671 4.350 0.001 0.000 0.297 165 T C 0.338 174.928 174.700 -0.183 0.000 0.997 165 T CA -0.504 61.554 62.100 -0.070 0.000 0.949 165 T CB 0.025 68.910 68.868 0.029 0.000 0.941 165 T HN 0.164 nan 8.240 nan 0.000 0.457 166 F N 3.276 123.295 119.950 0.114 0.000 2.382 166 F HA 0.413 4.940 4.527 0.001 0.000 0.331 166 F C -1.737 174.117 175.800 0.090 0.000 1.121 166 F CA -2.589 55.466 58.000 0.091 0.000 1.183 166 F CB -0.060 38.990 39.000 0.084 0.000 1.207 166 F HN 0.310 nan 8.300 nan 0.000 0.555 167 P HA 0.129 nan 4.420 nan 0.000 0.266 167 P C -0.911 176.508 177.300 0.199 0.000 1.195 167 P CA -0.162 63.043 63.100 0.175 0.000 0.768 167 P CB 0.505 32.291 31.700 0.143 0.000 0.838 168 A N 2.780 125.706 122.820 0.177 0.000 2.371 168 A HA 0.438 4.759 4.320 0.001 0.000 0.257 168 A C -0.207 177.524 177.584 0.246 0.000 1.089 168 A CA -0.234 51.940 52.037 0.228 0.000 0.794 168 A CB 0.235 19.376 19.000 0.235 0.000 1.029 168 A HN 0.374 nan 8.150 nan 0.000 0.488 169 V N 1.932 122.002 119.914 0.260 0.000 2.667 169 V HA 0.398 4.518 4.120 0.001 0.000 0.308 169 V C -0.551 175.674 176.094 0.219 0.000 1.048 169 V CA -0.602 61.825 62.300 0.212 0.000 0.928 169 V CB 1.569 33.462 31.823 0.117 0.000 1.004 169 V HN 0.767 nan 8.190 nan 0.000 0.444 170 L N 4.194 125.479 121.223 0.104 0.000 2.277 170 L HA 0.499 4.840 4.340 0.001 0.000 0.284 170 L C -0.288 176.485 176.870 -0.161 0.000 1.028 170 L CA 0.322 55.035 54.840 -0.211 0.000 0.835 170 L CB 0.922 42.813 42.059 -0.280 0.000 1.215 170 L HN 0.611 nan 8.230 nan 0.000 0.425 171 Q N 3.559 123.252 119.800 -0.180 0.000 2.381 171 Q HA 0.365 4.705 4.340 0.001 0.000 0.263 171 Q C -0.246 175.662 176.000 -0.154 0.000 1.030 171 Q CA -0.083 55.647 55.803 -0.121 0.000 0.772 171 Q CB 1.544 30.242 28.738 -0.067 0.000 1.232 171 Q HN 0.822 nan 8.270 nan 0.000 0.476 172 S N 2.171 117.783 115.700 -0.147 0.000 3.578 172 S HA -0.172 4.298 4.470 0.001 0.000 0.449 172 S C 0.114 174.577 174.600 -0.227 0.000 0.853 172 S CA 0.571 58.679 58.200 -0.155 0.000 1.348 172 S CB -1.208 61.925 63.200 -0.112 0.000 0.907 172 S HN 0.858 nan 8.310 nan 0.000 0.627 173 D N -0.327 119.898 120.400 -0.293 0.000 2.913 173 D HA -0.200 4.441 4.640 0.001 0.000 0.228 173 D C -0.008 176.001 176.300 -0.486 0.000 1.180 173 D CA 1.930 55.659 54.000 -0.451 0.000 0.761 173 D CB -0.812 39.685 40.800 -0.505 0.000 1.085 173 D HN 0.838 nan 8.370 nan 0.000 0.420 174 L N -0.699 120.285 121.223 -0.398 0.000 2.409 174 L HA 0.461 4.802 4.340 0.001 0.000 0.262 174 L C -0.357 176.240 176.870 -0.455 0.000 0.992 174 L CA -1.007 53.648 54.840 -0.307 0.000 0.817 174 L CB 1.816 43.769 42.059 -0.176 0.000 1.350 174 L HN -0.211 nan 8.230 nan 0.000 0.411 175 Y N -0.216 119.869 120.300 -0.359 0.000 2.409 175 Y HA 0.553 5.104 4.550 0.001 0.000 0.339 175 Y C 0.101 175.745 175.900 -0.426 0.000 1.033 175 Y CA -0.540 57.274 58.100 -0.478 0.000 1.094 175 Y CB 2.430 40.441 38.460 -0.748 0.000 1.210 175 Y HN 0.366 nan 8.280 nan 0.000 0.456 176 T N 4.834 119.436 114.554 0.080 0.000 2.881 176 T HA 0.607 4.957 4.350 0.001 0.000 0.290 176 T C -1.201 173.653 174.700 0.256 0.000 1.000 176 T CA -0.660 61.548 62.100 0.179 0.000 0.978 176 T CB 1.109 70.048 68.868 0.118 0.000 0.997 176 T HN 0.590 nan 8.240 nan 0.000 0.443 177 L N 2.076 123.488 121.223 0.315 0.000 2.322 177 L HA 0.957 5.298 4.340 0.001 0.000 0.252 177 L C -1.300 175.712 176.870 0.237 0.000 1.055 177 L CA -0.651 54.358 54.840 0.281 0.000 0.849 177 L CB 2.215 44.465 42.059 0.318 0.000 1.446 177 L HN 0.810 nan 8.230 nan 0.000 0.416 178 S N 0.325 116.187 115.700 0.270 0.000 2.537 178 S HA 0.608 5.079 4.470 0.001 0.000 0.271 178 S C -1.302 173.552 174.600 0.423 0.000 1.148 178 S CA -0.526 57.842 58.200 0.280 0.000 0.868 178 S CB 1.579 64.900 63.200 0.201 0.000 1.115 178 S HN 0.814 nan 8.310 nan 0.000 0.461 179 S N 1.147 117.088 115.700 0.401 0.000 2.526 179 S HA 0.854 5.324 4.470 0.001 0.000 0.293 179 S C -0.675 174.220 174.600 0.492 0.000 1.092 179 S CA -0.177 58.305 58.200 0.471 0.000 0.980 179 S CB 1.352 64.842 63.200 0.482 0.000 1.048 179 S HN 1.654 nan 8.310 nan 0.000 0.483 180 S N 2.429 118.320 115.700 0.319 0.000 2.536 180 S HA 0.824 5.295 4.470 0.001 0.000 0.298 180 S C -1.022 173.385 174.600 -0.321 0.000 1.083 180 S CA -0.738 57.489 58.200 0.045 0.000 0.995 180 S CB 1.530 64.840 63.200 0.184 0.000 1.058 180 S HN 0.957 nan 8.310 nan 0.000 0.488 181 V N 1.930 121.422 119.914 -0.703 0.000 2.638 181 V HA 0.691 4.812 4.120 0.001 0.000 0.306 181 V C -0.995 174.797 176.094 -0.503 0.000 1.052 181 V CA -0.132 61.681 62.300 -0.812 0.000 0.885 181 V CB 2.183 33.100 31.823 -1.510 0.000 0.999 181 V HN 1.114 nan 8.190 nan 0.000 0.424 182 T N 6.658 121.016 114.554 -0.325 0.000 2.772 182 T HA 0.591 4.942 4.350 0.001 0.000 0.288 182 T C -0.188 174.409 174.700 -0.171 0.000 0.994 182 T CA -0.158 61.821 62.100 -0.202 0.000 0.951 182 T CB 1.114 69.920 68.868 -0.104 0.000 0.933 182 T HN 0.971 nan 8.240 nan 0.000 0.447 188 W N 2.856 124.159 121.300 0.005 0.000 3.274 188 W HA 0.665 5.326 4.660 0.001 0.000 0.327 188 W C -2.340 174.186 176.519 0.011 0.000 1.172 188 W CA -1.644 55.708 57.345 0.011 0.000 1.217 188 W CB 1.790 31.255 29.460 0.009 0.000 1.376 188 W HN -0.021 nan 8.180 nan 0.000 0.507 189 P HA 0.054 nan 4.420 nan 0.000 0.249 189 P C 0.813 177.864 177.300 -0.414 0.000 1.544 189 P CA 0.421 62.799 63.100 -1.204 0.000 0.932 189 P CB 0.067 30.875 31.700 -1.487 0.000 1.524 190 S N -1.335 114.248 115.700 -0.194 0.000 2.515 190 S HA 0.007 4.477 4.470 0.001 0.000 0.231 190 S C 0.715 175.301 174.600 -0.024 0.000 0.987 190 S CA 0.257 58.403 58.200 -0.089 0.000 0.936 190 S CB -0.172 63.001 63.200 -0.045 0.000 0.766 190 S HN 0.117 nan 8.310 nan 0.000 0.528 191 E N 1.897 122.113 120.200 0.028 0.000 2.317 191 E HA 0.321 4.671 4.350 0.001 0.000 0.270 191 E C -0.848 175.858 176.600 0.177 0.000 0.885 191 E CA -0.403 56.053 56.400 0.093 0.000 0.760 191 E CB 2.077 31.844 29.700 0.112 0.000 1.227 191 E HN 0.415 nan 8.360 nan 0.000 0.434 192 T N -1.325 113.321 114.554 0.153 0.000 2.870 192 T HA 0.370 4.721 4.350 0.001 0.000 0.300 192 T C 0.248 175.090 174.700 0.237 0.000 0.989 192 T CA -0.603 61.613 62.100 0.195 0.000 1.139 192 T CB 0.404 69.347 68.868 0.126 0.000 0.920 192 T HN 0.085 nan 8.240 nan 0.000 0.537 193 V N 4.019 124.115 119.914 0.303 0.000 2.409 193 V HA 0.462 4.583 4.120 0.001 0.000 0.290 193 V C 0.031 176.282 176.094 0.262 0.000 1.017 193 V CA -0.721 61.741 62.300 0.269 0.000 0.841 193 V CB 1.688 33.613 31.823 0.171 0.000 1.003 193 V HN 1.148 nan 8.190 nan 0.000 0.426 194 T N 3.557 118.237 114.554 0.210 0.000 2.824 194 T HA 0.383 4.733 4.350 0.001 0.000 0.282 194 T C -0.182 174.441 174.700 -0.128 0.000 0.993 194 T CA -0.440 61.702 62.100 0.070 0.000 0.967 194 T CB 1.183 70.065 68.868 0.024 0.000 0.960 194 T HN 0.887 nan 8.240 nan 0.000 0.441 195 c N 3.507 121.845 118.600 -0.437 0.000 2.251 195 c HA 0.594 5.165 4.570 0.001 0.000 0.323 195 c C 0.019 173.766 174.090 -0.572 0.000 1.241 195 c CA -1.443 54.260 56.329 -1.043 0.000 1.601 195 c CB -0.874 40.514 42.510 -1.870 0.000 2.251 195 c HN 0.741 nan 8.230 nan 0.000 0.488 196 N N 3.225 121.644 118.700 -0.469 0.000 2.420 196 N HA 0.326 5.067 4.740 0.001 0.000 0.249 196 N C -0.713 174.636 175.510 -0.268 0.000 1.033 196 N CA -0.170 52.711 53.050 -0.281 0.000 0.944 196 N CB 1.738 40.110 38.487 -0.192 0.000 1.113 196 N HN 0.643 nan 8.380 nan 0.000 0.502 197 V N 1.428 121.209 119.914 -0.221 0.000 2.347 197 V HA 0.549 4.669 4.120 0.001 0.000 0.280 197 V C 0.224 176.233 176.094 -0.142 0.000 1.021 197 V CA -0.865 61.319 62.300 -0.193 0.000 0.847 197 V CB 0.959 32.665 31.823 -0.195 0.000 0.990 197 V HN 0.725 nan 8.190 nan 0.000 0.444 198 A N 3.795 126.539 122.820 -0.127 0.000 2.317 198 A HA 0.670 4.990 4.320 0.001 0.000 0.327 198 A C -0.435 177.109 177.584 -0.068 0.000 1.178 198 A CA -0.463 51.522 52.037 -0.086 0.000 0.817 198 A CB 0.652 19.601 19.000 -0.086 0.000 1.189 198 A HN 0.920 nan 8.150 nan 0.000 0.489 199 H N 4.485 123.471 119.070 -0.141 0.000 2.675 199 H HA 0.283 4.840 4.556 0.001 0.000 0.258 199 H C -2.355 172.923 175.328 -0.083 0.000 1.271 199 H CA -1.651 54.313 56.048 -0.140 0.000 1.462 199 H CB 1.503 31.181 29.762 -0.140 0.000 1.467 199 H HN 0.355 nan 8.280 nan 0.000 0.501 200 P HA -0.213 nan 4.420 nan 0.000 0.217 200 P C 1.474 178.664 177.300 -0.184 0.000 1.158 200 P CA 2.332 65.320 63.100 -0.187 0.000 0.887 200 P CB 0.179 31.766 31.700 -0.188 0.000 0.792 201 A N -0.258 122.342 122.820 -0.367 0.000 1.948 201 A HA -0.229 4.091 4.320 0.001 0.000 0.220 201 A C 2.172 179.782 177.584 0.043 0.000 1.177 201 A CA 2.635 54.561 52.037 -0.184 0.000 0.636 201 A CB -1.447 17.411 19.000 -0.237 0.000 0.815 201 A HN 0.396 nan 8.150 nan 0.000 0.449 202 S N -2.838 112.995 115.700 0.221 0.000 2.539 202 S HA 0.296 4.767 4.470 0.001 0.000 0.221 202 S C 0.634 175.299 174.600 0.110 0.000 0.987 202 S CA 0.787 59.112 58.200 0.209 0.000 0.929 202 S CB -0.083 63.271 63.200 0.257 0.000 0.832 202 S HN 0.791 nan 8.310 nan 0.000 0.492 203 S N 0.692 116.432 115.700 0.066 0.000 3.587 203 S HA -0.154 4.317 4.470 0.001 0.000 0.337 203 S C 0.263 174.880 174.600 0.028 0.000 1.119 203 S CA 1.131 59.345 58.200 0.023 0.000 0.976 203 S CB -2.323 60.884 63.200 0.012 0.000 0.922 203 S HN 0.818 nan 8.310 nan 0.000 0.503 204 T N 0.797 115.384 114.554 0.054 0.000 2.936 204 T HA 0.669 5.019 4.350 0.001 0.000 0.282 204 T C -0.490 174.211 174.700 0.001 0.000 1.003 204 T CA -0.333 61.782 62.100 0.025 0.000 1.005 204 T CB 0.777 69.658 68.868 0.022 0.000 1.097 204 T HN 0.288 nan 8.240 nan 0.000 0.532 205 K N 1.351 121.737 120.400 -0.023 0.000 2.561 205 K HA 0.519 4.839 4.320 0.001 0.000 0.254 205 K C -1.910 174.656 176.600 -0.057 0.000 0.942 205 K CA -0.677 55.582 56.287 -0.046 0.000 0.818 205 K CB 2.285 34.760 32.500 -0.043 0.000 1.306 205 K HN 0.320 nan 8.250 nan 0.000 0.435 206 V N 2.421 122.287 119.914 -0.081 0.000 2.398 206 V HA 0.181 4.302 4.120 0.001 0.000 0.282 206 V C -1.230 174.800 176.094 -0.106 0.000 1.014 206 V CA -0.873 61.377 62.300 -0.085 0.000 0.838 206 V CB 1.388 33.152 31.823 -0.097 0.000 1.018 206 V HN 0.665 nan 8.190 nan 0.000 0.432 207 D N 3.605 123.954 120.400 -0.085 0.000 2.524 207 D HA 0.272 4.912 4.640 0.001 0.000 0.222 207 D C 0.160 176.417 176.300 -0.072 0.000 1.142 207 D CA -0.335 53.607 54.000 -0.098 0.000 0.973 207 D CB 0.817 41.575 40.800 -0.071 0.000 1.025 207 D HN 0.273 nan 8.370 nan 0.000 0.519 208 K N 1.590 121.936 120.400 -0.091 0.000 2.368 208 K HA 0.103 4.424 4.320 0.001 0.000 0.282 208 K C -0.083 176.513 176.600 -0.005 0.000 1.035 208 K CA -0.333 55.932 56.287 -0.037 0.000 0.973 208 K CB 0.545 33.023 32.500 -0.035 0.000 0.957 208 K HN 0.049 nan 8.250 nan 0.000 0.474 209 K N 5.737 126.166 120.400 0.048 0.000 2.234 209 K HA 0.213 4.534 4.320 0.001 0.000 0.277 209 K C -0.514 176.179 176.600 0.155 0.000 1.038 209 K CA -0.660 55.685 56.287 0.098 0.000 0.888 209 K CB 0.534 33.090 32.500 0.093 0.000 1.091 209 K HN 0.500 nan 8.250 nan 0.000 0.467 210 I N 6.328 127.029 120.570 0.217 0.000 2.379 210 I HA 0.070 4.240 4.170 0.001 0.000 0.290 210 I C 0.135 176.520 176.117 0.447 0.000 1.063 210 I CA -0.279 61.185 61.300 0.274 0.000 1.351 210 I CB 0.284 38.398 38.000 0.192 0.000 1.410 210 I HN 0.354 nan 8.210 nan 0.000 0.505 211 V N 5.431 125.579 119.914 0.390 0.000 2.789 211 V HA 0.632 4.752 4.120 0.001 0.000 0.311 211 V C -2.593 173.718 176.094 0.361 0.000 1.073 211 V CA -2.408 60.109 62.300 0.361 0.000 0.921 211 V CB 1.472 33.401 31.823 0.177 0.000 1.009 211 V HN 0.503 nan 8.190 nan 0.000 0.426 212 P HA 0.029 nan 4.420 nan 0.000 0.264 212 P C -0.242 177.156 177.300 0.163 0.000 1.156 212 P CA 0.514 63.733 63.100 0.200 0.000 0.756 212 P CB 0.315 31.986 31.700 -0.048 0.000 0.764 213 R N 0.000 120.603 120.500 0.172 0.000 2.786 213 R HA 0.000 4.340 4.340 0.001 0.000 0.208 213 R CA 0.000 56.168 56.100 0.114 0.000 0.921 213 R CB 0.000 30.366 30.300 0.110 0.000 0.687 213 R HN 0.000 nan 8.270 nan 0.000 0.535