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 2p1e_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRNYCTKTFG SAFSVTVVPT LKDNFSYLIN DHTTHTLAAV DVNADYKPIL DATA SEQUENCE TYIEEHLXXX XXXXXTYTFS TILSTHKHWD HSGGNAKLKA ELXXXXXXVP DATA SEQUENCE VVVVGGANDS IPAVTKPVRE GDRVQVGDLS VEVIDAPCHT RGHVLYKVQH DATA SEQUENCE PQHPNDGVAL FTGDTMFIAG IGAFFEGDEK DMCRAMEKVY HIHKGNDYAL DATA SEQUENCE DKVTFIFPGH EYTSGFMTFS EKTFPDRASD DLAFIQAQRA KYAAAVKTGD DATA SEQUENCE PSVPSSLAEE KRQNLFLRVA DPAFVAKMNQ GNAHALMMYL YNA 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 0.000 176.311 176.300 0.018 0.000 1.140 1 M CA 0.000 55.308 55.300 0.013 0.000 0.988 1 M CB 0.000 32.606 32.600 0.011 0.000 1.302 2 R N 2.382 122.898 120.500 0.027 0.000 2.234 2 R HA 0.644 4.985 4.340 0.002 0.000 0.324 2 R C -0.678 175.650 176.300 0.046 0.000 1.054 2 R CA -0.691 55.437 56.100 0.047 0.000 0.912 2 R CB 0.519 30.852 30.300 0.055 0.000 1.030 2 R HN 0.636 nan 8.270 nan 0.000 0.455 3 N N 2.438 121.153 118.700 0.025 0.000 2.495 3 N HA 0.110 4.852 4.740 0.002 0.000 0.280 3 N C -0.485 175.028 175.510 0.004 0.000 1.168 3 N CA -0.450 52.563 53.050 -0.061 0.000 0.978 3 N CB 0.690 39.096 38.487 -0.136 0.000 1.191 3 N HN 0.401 nan 8.380 nan 0.000 0.497 4 Y N -1.195 119.149 120.300 0.072 0.000 2.298 4 Y HA 0.600 5.151 4.550 0.002 0.000 0.329 4 Y C 0.636 176.559 175.900 0.038 0.000 1.293 4 Y CA -1.306 56.820 58.100 0.043 0.000 1.388 4 Y CB 0.438 38.903 38.460 0.009 0.000 1.309 4 Y HN 0.547 nan 8.280 nan 0.000 0.544 5 C N -0.568 118.891 119.300 0.265 0.000 3.171 5 C HA 0.869 5.330 4.460 0.002 0.000 0.308 5 C C -0.863 174.238 174.990 0.184 0.000 1.334 5 C CA -0.618 58.525 59.018 0.209 0.000 1.473 5 C CB 1.477 29.268 27.740 0.085 0.000 1.866 5 C HN 0.987 nan 8.230 nan 0.000 0.465 6 T N 1.896 116.535 114.554 0.142 0.000 2.840 6 T HA 0.530 4.881 4.350 0.002 0.000 0.287 6 T C -0.832 173.881 174.700 0.020 0.000 0.991 6 T CA -0.206 61.944 62.100 0.084 0.000 0.964 6 T CB 1.314 70.249 68.868 0.111 0.000 0.954 6 T HN 0.825 nan 8.240 nan 0.000 0.438 7 K N 2.584 122.987 120.400 0.005 0.000 2.234 7 K HA 0.545 4.866 4.320 0.002 0.000 0.277 7 K C -0.459 175.982 176.600 -0.264 0.000 1.038 7 K CA -0.244 55.934 56.287 -0.181 0.000 0.888 7 K CB 0.595 33.028 32.500 -0.112 0.000 1.091 7 K HN 0.503 nan 8.250 nan 0.000 0.467 8 T N 4.549 118.871 114.554 -0.387 0.000 2.859 8 T HA 0.445 4.796 4.350 0.002 0.000 0.281 8 T C -0.753 173.588 174.700 -0.599 0.000 1.005 8 T CA -0.351 61.566 62.100 -0.305 0.000 1.025 8 T CB 0.314 69.134 68.868 -0.080 0.000 0.977 8 T HN 0.299 nan 8.240 nan 0.000 0.458 9 F N 2.661 122.361 119.950 -0.417 0.000 2.307 9 F HA 0.513 5.041 4.527 0.002 0.000 0.369 9 F C 1.407 177.064 175.800 -0.238 0.000 1.076 9 F CA -0.338 57.401 58.000 -0.434 0.000 1.149 9 F CB 0.193 38.597 39.000 -0.993 0.000 1.410 9 F HN 0.970 nan 8.300 nan 0.000 0.481 10 G N 2.046 110.823 108.800 -0.039 0.000 2.634 10 G HA2 -0.369 3.592 3.960 0.002 0.000 0.309 10 G HA3 -0.369 3.592 3.960 0.002 0.000 0.309 10 G C 1.081 175.974 174.900 -0.010 0.000 1.265 10 G CA 0.516 45.601 45.100 -0.026 0.000 0.998 10 G HN 0.833 nan 8.290 nan 0.000 0.551 11 S N 0.112 115.789 115.700 -0.039 0.000 2.556 11 S HA 0.603 5.074 4.470 0.002 0.000 0.216 11 S C 2.062 176.718 174.600 0.095 0.000 0.970 11 S CA 0.900 59.119 58.200 0.032 0.000 0.912 11 S CB 0.685 63.866 63.200 -0.032 0.000 0.790 11 S HN 1.797 nan 8.310 nan 0.000 0.504 12 A N 1.744 124.561 122.820 -0.005 0.000 1.855 12 A HA 0.535 4.856 4.320 0.002 0.000 0.213 12 A C 0.622 178.309 177.584 0.172 0.000 1.195 12 A CA 0.596 52.652 52.037 0.031 0.000 0.610 12 A CB -0.366 18.684 19.000 0.082 0.000 0.837 12 A HN 0.900 nan 8.150 nan 0.000 0.444 13 F N -3.865 116.000 119.950 -0.142 0.000 2.741 13 F HA 0.751 5.279 4.527 0.002 0.000 0.313 13 F C -0.792 174.911 175.800 -0.161 0.000 1.153 13 F CA -0.928 56.827 58.000 -0.410 0.000 0.931 13 F CB 0.980 39.865 39.000 -0.191 0.000 1.335 13 F HN -0.173 nan 8.300 nan 0.000 0.460 14 S N 0.584 116.225 115.700 -0.098 0.000 2.570 14 S HA 0.798 5.269 4.470 0.002 0.000 0.286 14 S C -1.515 173.196 174.600 0.185 0.000 1.099 14 S CA -0.790 57.473 58.200 0.105 0.000 0.913 14 S CB 2.186 65.528 63.200 0.237 0.000 1.085 14 S HN 0.614 nan 8.310 nan 0.000 0.480 15 V N 2.191 122.202 119.914 0.161 0.000 2.443 15 V HA 0.451 4.572 4.120 0.002 0.000 0.293 15 V C -0.340 175.759 176.094 0.009 0.000 1.021 15 V CA -0.556 61.762 62.300 0.030 0.000 0.848 15 V CB 1.750 33.400 31.823 -0.288 0.000 0.998 15 V HN 0.933 nan 8.190 nan 0.000 0.424 16 T N 4.502 119.028 114.554 -0.048 0.000 2.767 16 T HA 0.414 4.765 4.350 0.002 0.000 0.288 16 T C -0.029 174.668 174.700 -0.004 0.000 0.963 16 T CA -0.273 61.739 62.100 -0.147 0.000 1.019 16 T CB 1.382 69.875 68.868 -0.625 0.000 0.923 16 T HN 0.352 nan 8.240 nan 0.000 0.468 17 V N 4.936 124.898 119.914 0.081 0.000 2.389 17 V HA 0.225 4.346 4.120 0.002 0.000 0.264 17 V C 0.133 176.216 176.094 -0.017 0.000 1.049 17 V CA -0.528 61.815 62.300 0.071 0.000 0.932 17 V CB 0.803 32.669 31.823 0.071 0.000 1.011 17 V HN 0.669 nan 8.190 nan 0.000 0.475 18 V N 8.575 128.422 119.914 -0.111 0.000 2.313 18 V HA 0.318 4.439 4.120 0.002 0.000 0.278 18 V C -2.080 174.059 176.094 0.074 0.000 1.017 18 V CA -1.942 60.351 62.300 -0.011 0.000 0.823 18 V CB 1.649 33.429 31.823 -0.071 0.000 1.010 18 V HN 0.707 nan 8.190 nan 0.000 0.443 19 P HA 0.171 nan 4.420 nan 0.000 0.266 19 P C -0.123 177.179 177.300 0.003 0.000 1.215 19 P CA 0.411 63.581 63.100 0.117 0.000 0.763 19 P CB 0.627 32.404 31.700 0.129 0.000 0.806 20 T N 0.254 114.759 114.554 -0.082 0.000 2.916 20 T HA 0.606 4.957 4.350 0.002 0.000 0.292 20 T C 0.643 175.281 174.700 -0.103 0.000 1.064 20 T CA -0.844 61.208 62.100 -0.082 0.000 1.011 20 T CB 0.897 69.713 68.868 -0.086 0.000 1.152 20 T HN 0.254 nan 8.240 nan 0.000 0.510 21 L N -0.833 120.350 121.223 -0.067 0.000 6.519 21 L HA -0.290 4.051 4.340 0.002 0.000 0.053 21 L C 2.442 179.290 176.870 -0.037 0.000 1.992 21 L CA 1.605 56.420 54.840 -0.042 0.000 1.661 21 L CB -1.948 40.090 42.059 -0.034 0.000 2.744 21 L HN 0.950 nan 8.230 nan 0.000 1.041 22 K N -0.321 120.067 120.400 -0.020 0.000 2.141 22 K HA 0.022 4.343 4.320 0.002 0.000 0.202 22 K C 0.981 177.553 176.600 -0.047 0.000 1.045 22 K CA 1.694 57.973 56.287 -0.014 0.000 0.971 22 K CB -0.358 32.153 32.500 0.017 0.000 0.795 22 K HN 0.910 nan 8.250 nan 0.000 0.459 23 D N -1.811 118.554 120.400 -0.058 0.000 2.602 23 D HA 0.089 4.730 4.640 0.002 0.000 0.265 23 D C -0.473 175.626 176.300 -0.336 0.000 1.454 23 D CA -0.588 53.320 54.000 -0.153 0.000 0.795 23 D CB -0.615 40.167 40.800 -0.028 0.000 1.140 23 D HN 0.284 nan 8.370 nan 0.000 0.486 24 N N 0.341 118.843 118.700 -0.331 0.000 2.483 24 N HA 0.302 5.043 4.740 0.002 0.000 0.269 24 N C -0.849 174.280 175.510 -0.635 0.000 1.209 24 N CA 0.070 52.797 53.050 -0.540 0.000 0.969 24 N CB 0.894 39.138 38.487 -0.406 0.000 1.173 24 N HN 0.011 nan 8.380 nan 0.000 0.475 25 F N 0.276 120.073 119.950 -0.255 0.000 2.467 25 F HA 0.277 4.805 4.527 0.002 0.000 0.336 25 F C 0.574 176.120 175.800 -0.423 0.000 1.123 25 F CA -0.726 57.073 58.000 -0.336 0.000 0.964 25 F CB 1.579 40.388 39.000 -0.319 0.000 1.136 25 F HN 0.197 nan 8.300 nan 0.000 0.447 26 S N 1.852 117.399 115.700 -0.256 0.000 2.722 26 S HA 0.662 5.133 4.470 0.002 0.000 0.292 26 S C -1.409 172.875 174.600 -0.527 0.000 1.135 26 S CA -0.673 57.380 58.200 -0.246 0.000 1.003 26 S CB 1.343 64.483 63.200 -0.100 0.000 1.067 26 S HN 0.433 nan 8.310 nan 0.000 0.546 27 Y N 0.106 120.423 120.300 0.028 0.000 2.524 27 Y HA 0.620 5.171 4.550 0.002 0.000 0.347 27 Y C -0.758 175.056 175.900 -0.145 0.000 1.005 27 Y CA -0.982 57.097 58.100 -0.035 0.000 1.025 27 Y CB 1.292 39.781 38.460 0.048 0.000 1.275 27 Y HN 0.435 nan 8.280 nan 0.000 0.460 28 L N 3.856 125.064 121.223 -0.026 0.000 2.298 28 L HA 0.616 4.957 4.340 0.002 0.000 0.284 28 L C -1.199 175.597 176.870 -0.124 0.000 1.013 28 L CA -0.316 54.434 54.840 -0.151 0.000 0.824 28 L CB 0.563 42.488 42.059 -0.224 0.000 1.221 28 L HN 0.535 nan 8.230 nan 0.000 0.418 29 I N 4.848 125.321 120.570 -0.162 0.000 2.395 29 I HA 0.295 4.466 4.170 0.002 0.000 0.289 29 I C -0.122 175.933 176.117 -0.102 0.000 1.023 29 I CA -0.189 61.058 61.300 -0.088 0.000 1.350 29 I CB 0.987 38.904 38.000 -0.138 0.000 1.409 29 I HN 0.597 nan 8.210 nan 0.000 0.507 30 N N 5.098 123.796 118.700 -0.004 0.000 2.524 30 N HA 0.125 4.866 4.740 0.002 0.000 0.261 30 N C -1.131 174.378 175.510 -0.001 0.000 0.998 30 N CA -0.604 52.458 53.050 0.020 0.000 0.915 30 N CB 1.006 39.564 38.487 0.118 0.000 1.187 30 N HN 0.421 nan 8.380 nan 0.000 0.507 31 D N 1.833 122.244 120.400 0.020 0.000 2.352 31 D HA 0.079 4.720 4.640 0.002 0.000 0.245 31 D C 0.790 177.152 176.300 0.104 0.000 1.224 31 D CA 0.194 54.206 54.000 0.019 0.000 0.879 31 D CB 0.230 41.023 40.800 -0.012 0.000 1.057 31 D HN 0.602 nan 8.370 nan 0.000 0.491 32 H N 1.106 120.275 119.070 0.165 0.000 2.491 32 H HA -0.065 4.492 4.556 0.002 0.000 0.290 32 H C 1.926 177.197 175.328 -0.095 0.000 1.050 32 H CA 1.286 57.397 56.048 0.105 0.000 1.309 32 H CB 0.371 30.208 29.762 0.126 0.000 1.392 32 H HN 0.484 nan 8.280 nan 0.000 0.554 33 T N -1.873 112.710 114.554 0.049 0.000 2.985 33 T HA -0.096 4.255 4.350 0.002 0.000 0.266 33 T C 1.904 176.499 174.700 -0.175 0.000 1.076 33 T CA 1.304 63.394 62.100 -0.016 0.000 1.135 33 T CB -0.140 68.810 68.868 0.137 0.000 0.890 33 T HN 0.454 nan 8.240 nan 0.000 0.480 34 T N -2.051 112.378 114.554 -0.208 0.000 3.058 34 T HA 0.179 4.530 4.350 0.002 0.000 0.278 34 T C 0.156 174.752 174.700 -0.174 0.000 0.974 34 T CA -0.162 61.821 62.100 -0.194 0.000 0.893 34 T CB -0.336 68.508 68.868 -0.041 0.000 1.138 34 T HN 0.513 nan 8.240 nan 0.000 0.529 35 H N 0.969 120.118 119.070 0.132 0.000 2.692 35 H HA -0.114 4.443 4.556 0.002 0.000 0.316 35 H C -0.671 174.828 175.328 0.285 0.000 1.176 35 H CA 1.151 57.322 56.048 0.205 0.000 1.142 35 H CB -2.632 27.060 29.762 -0.117 0.000 1.475 35 H HN 0.446 nan 8.280 nan 0.000 0.423 36 T N 1.788 116.477 114.554 0.224 0.000 2.824 36 T HA 0.666 5.017 4.350 0.002 0.000 0.280 36 T C 1.130 175.855 174.700 0.043 0.000 0.995 36 T CA -0.745 61.434 62.100 0.130 0.000 1.009 36 T CB 1.941 70.836 68.868 0.044 0.000 0.955 36 T HN 0.155 nan 8.240 nan 0.000 0.452 37 L N 2.122 123.311 121.223 -0.056 0.000 2.342 37 L HA 0.880 5.221 4.340 0.002 0.000 0.271 37 L C -0.080 176.561 176.870 -0.381 0.000 1.008 37 L CA -1.128 53.518 54.840 -0.324 0.000 0.818 37 L CB 1.718 43.396 42.059 -0.635 0.000 1.296 37 L HN 0.719 nan 8.230 nan 0.000 0.427 38 A N 1.652 124.225 122.820 -0.411 0.000 2.475 38 A HA 0.905 5.226 4.320 0.002 0.000 0.301 38 A C -0.989 176.425 177.584 -0.283 0.000 1.059 38 A CA -0.488 51.394 52.037 -0.259 0.000 0.710 38 A CB 1.833 20.710 19.000 -0.206 0.000 1.288 38 A HN 0.750 nan 8.150 nan 0.000 0.408 39 A N 0.894 123.683 122.820 -0.050 0.000 2.325 39 A HA 0.736 5.057 4.320 0.002 0.000 0.333 39 A C -0.625 176.882 177.584 -0.127 0.000 1.155 39 A CA -0.468 51.552 52.037 -0.029 0.000 0.814 39 A CB 0.960 20.087 19.000 0.212 0.000 1.206 39 A HN 1.302 nan 8.150 nan 0.000 0.482 40 V N 1.910 121.740 119.914 -0.140 0.000 2.495 40 V HA 0.417 4.538 4.120 0.002 0.000 0.298 40 V C -0.704 175.409 176.094 0.032 0.000 1.031 40 V CA -0.382 61.828 62.300 -0.150 0.000 0.871 40 V CB 1.268 32.868 31.823 -0.371 0.000 0.988 40 V HN 0.997 nan 8.190 nan 0.000 0.432 41 D N 2.093 122.524 120.400 0.051 0.000 2.828 41 D HA -0.132 4.509 4.640 0.002 0.000 0.241 41 D C -0.189 176.101 176.300 -0.017 0.000 1.142 41 D CA 0.597 54.650 54.000 0.087 0.000 0.755 41 D CB -0.675 40.281 40.800 0.261 0.000 1.014 41 D HN 0.313 nan 8.370 nan 0.000 0.420 42 V N 1.349 121.232 119.914 -0.053 0.000 2.427 42 V HA 0.274 4.395 4.120 0.002 0.000 0.268 42 V C 0.997 177.001 176.094 -0.149 0.000 1.046 42 V CA -0.402 61.852 62.300 -0.077 0.000 0.970 42 V CB 1.082 32.849 31.823 -0.093 0.000 1.001 42 V HN 0.421 nan 8.190 nan 0.000 0.476 43 N N 4.695 123.313 118.700 -0.137 0.000 2.776 43 N HA 0.604 5.345 4.740 0.002 0.000 0.319 43 N C 1.123 176.565 175.510 -0.113 0.000 1.316 43 N CA -0.212 52.701 53.050 -0.230 0.000 0.890 43 N CB 0.629 38.980 38.487 -0.226 0.000 1.165 43 N HN 0.380 nan 8.380 nan 0.000 0.596 44 A N -1.227 121.507 122.820 -0.142 0.000 1.978 44 A HA -0.141 4.180 4.320 0.002 0.000 0.220 44 A C 0.828 178.423 177.584 0.018 0.000 1.170 44 A CA 1.887 53.934 52.037 0.017 0.000 0.636 44 A CB -1.006 18.041 19.000 0.078 0.000 0.810 44 A HN 0.742 nan 8.150 nan 0.000 0.448 45 D N -0.697 119.684 120.400 -0.031 0.000 2.741 45 D HA 0.219 4.860 4.640 0.002 0.000 0.233 45 D C 0.556 176.818 176.300 -0.062 0.000 1.160 45 D CA -0.478 53.470 54.000 -0.087 0.000 1.003 45 D CB -0.549 40.215 40.800 -0.060 0.000 1.064 45 D HN 0.619 nan 8.370 nan 0.000 0.503 46 Y N -0.452 119.818 120.300 -0.049 0.000 2.478 46 Y HA 0.334 4.885 4.550 0.002 0.000 0.261 46 Y C 1.675 177.569 175.900 -0.010 0.000 1.127 46 Y CA -0.214 57.861 58.100 -0.042 0.000 1.288 46 Y CB 0.006 38.430 38.460 -0.060 0.000 1.084 46 Y HN -0.102 nan 8.280 nan 0.000 0.530 47 K N 1.051 121.250 120.400 -0.335 0.000 2.152 47 K HA -0.070 4.251 4.320 0.002 0.000 0.206 47 K C -0.824 175.773 176.600 -0.004 0.000 1.048 47 K CA 1.508 57.696 56.287 -0.166 0.000 0.933 47 K CB -1.136 31.213 32.500 -0.250 0.000 0.721 47 K HN 0.325 nan 8.250 nan 0.000 0.447 48 P HA -0.171 nan 4.420 nan 0.000 0.217 48 P C 1.120 178.479 177.300 0.098 0.000 1.148 48 P CA 1.170 64.305 63.100 0.058 0.000 0.828 48 P CB -0.027 31.702 31.700 0.048 0.000 0.783 49 I N -1.478 119.157 120.570 0.108 0.000 2.179 49 I HA -0.220 3.952 4.170 0.002 0.000 0.242 49 I C 1.980 178.204 176.117 0.178 0.000 1.088 49 I CA 1.258 62.641 61.300 0.139 0.000 1.357 49 I CB -0.812 37.294 38.000 0.176 0.000 1.051 49 I HN -0.079 nan 8.210 nan 0.000 0.409 50 L N 0.349 121.677 121.223 0.174 0.000 2.046 50 L HA -0.154 4.187 4.340 0.002 0.000 0.208 50 L C 2.679 179.602 176.870 0.088 0.000 1.077 50 L CA 1.988 56.915 54.840 0.145 0.000 0.747 50 L CB -2.135 40.007 42.059 0.138 0.000 0.896 50 L HN 0.276 nan 8.230 nan 0.000 0.432 51 T N -1.055 113.546 114.554 0.078 0.000 2.746 51 T HA -0.259 4.092 4.350 0.002 0.000 0.267 51 T C 1.805 176.521 174.700 0.028 0.000 1.039 51 T CA 1.458 63.590 62.100 0.053 0.000 1.142 51 T CB -0.464 68.444 68.868 0.066 0.000 0.866 51 T HN 0.301 nan 8.240 nan 0.000 0.444 52 Y N 1.579 121.841 120.300 -0.064 0.000 2.165 52 Y HA -0.108 4.443 4.550 0.002 0.000 0.286 52 Y C 1.909 177.715 175.900 -0.157 0.000 1.155 52 Y CA 1.096 59.084 58.100 -0.186 0.000 1.164 52 Y CB -0.386 37.899 38.460 -0.292 0.000 0.978 52 Y HN 0.212 nan 8.280 nan 0.000 0.513 53 I N -0.369 120.120 120.570 -0.135 0.000 2.480 53 I HA -0.069 4.102 4.170 0.002 0.000 0.251 53 I C 2.311 178.340 176.117 -0.145 0.000 1.124 53 I CA 0.845 62.032 61.300 -0.188 0.000 1.444 53 I CB -1.299 36.687 38.000 -0.024 0.000 1.098 53 I HN 0.376 nan 8.210 nan 0.000 0.428 54 E N 1.595 121.755 120.200 -0.066 0.000 3.615 54 E HA -0.494 3.857 4.350 0.002 0.000 0.480 54 E C 1.884 178.416 176.600 -0.114 0.000 1.619 54 E CA 3.077 59.438 56.400 -0.066 0.000 1.262 54 E CB -1.581 28.106 29.700 -0.022 0.000 1.130 54 E HN 0.579 nan 8.360 nan 0.000 0.365 55 E N -1.173 118.946 120.200 -0.134 0.000 2.031 55 E HA -0.039 4.313 4.350 0.002 0.000 0.193 55 E C 2.497 178.981 176.600 -0.192 0.000 0.994 55 E CA 3.682 60.010 56.400 -0.119 0.000 0.800 55 E CB -1.489 28.179 29.700 -0.053 0.000 0.752 55 E HN 1.717 nan 8.360 nan 0.000 0.447 56 H N -0.445 118.377 119.070 -0.415 0.000 2.415 56 H HA 0.612 5.169 4.556 0.002 0.000 0.297 56 H C 1.655 176.779 175.328 -0.339 0.000 1.048 56 H CA 0.886 56.665 56.048 -0.449 0.000 1.365 56 H CB -0.072 29.191 29.762 -0.832 0.000 1.421 56 H HN 0.374 nan 8.280 nan 0.000 0.533 67 Y N 1.750 122.070 120.300 0.032 0.000 2.425 67 Y HA 0.644 5.195 4.550 0.002 0.000 0.344 67 Y C 0.619 176.574 175.900 0.091 0.000 0.969 67 Y CA -0.808 57.337 58.100 0.077 0.000 1.052 67 Y CB 2.415 40.913 38.460 0.065 0.000 1.215 67 Y HN 0.458 nan 8.280 nan 0.000 0.451 68 T N 4.542 119.264 114.554 0.280 0.000 2.767 68 T HA 0.367 4.718 4.350 0.002 0.000 0.288 68 T C -1.122 173.723 174.700 0.242 0.000 0.963 68 T CA -0.333 61.892 62.100 0.209 0.000 1.019 68 T CB -0.100 68.850 68.868 0.137 0.000 0.923 68 T HN 0.558 nan 8.240 nan 0.000 0.468 69 F N 5.363 125.348 119.950 0.057 0.000 2.300 69 F HA 0.342 4.870 4.527 0.002 0.000 0.364 69 F C 1.305 177.095 175.800 -0.016 0.000 1.090 69 F CA -0.784 57.223 58.000 0.012 0.000 1.200 69 F CB 0.660 39.658 39.000 -0.003 0.000 1.493 69 F HN 0.754 nan 8.300 nan 0.000 0.518 70 S N 1.591 117.479 115.700 0.313 0.000 2.492 70 S HA 0.198 4.669 4.470 0.002 0.000 0.218 70 S C 0.352 175.008 174.600 0.094 0.000 1.016 70 S CA 0.088 58.373 58.200 0.143 0.000 0.916 70 S CB 0.252 63.492 63.200 0.068 0.000 0.791 70 S HN 0.417 nan 8.310 nan 0.000 0.513 71 T N 1.823 116.460 114.554 0.139 0.000 2.912 71 T HA 0.644 4.995 4.350 0.002 0.000 0.299 71 T C -1.074 173.661 174.700 0.058 0.000 1.052 71 T CA -0.513 61.603 62.100 0.028 0.000 0.996 71 T CB 1.751 70.582 68.868 -0.062 0.000 1.070 71 T HN 0.210 nan 8.240 nan 0.000 0.465 72 I N 2.931 123.481 120.570 -0.034 0.000 2.433 72 I HA 0.503 4.674 4.170 0.002 0.000 0.292 72 I C -1.204 174.822 176.117 -0.152 0.000 1.001 72 I CA -0.947 60.313 61.300 -0.066 0.000 1.119 72 I CB 1.586 39.537 38.000 -0.083 0.000 1.289 72 I HN 0.332 nan 8.210 nan 0.000 0.438 73 L N 5.188 126.270 121.223 -0.235 0.000 2.346 73 L HA 0.528 4.869 4.340 0.002 0.000 0.276 73 L C -0.310 176.478 176.870 -0.137 0.000 1.006 73 L CA -0.169 54.464 54.840 -0.345 0.000 0.817 73 L CB 1.918 43.452 42.059 -0.875 0.000 1.272 73 L HN 0.430 nan 8.230 nan 0.000 0.421 74 S N -0.603 115.126 115.700 0.048 0.000 2.456 74 S HA 0.294 4.765 4.470 0.002 0.000 0.316 74 S C 1.016 175.789 174.600 0.287 0.000 1.089 74 S CA -0.370 57.910 58.200 0.133 0.000 1.101 74 S CB 1.559 64.787 63.200 0.046 0.000 0.995 74 S HN 0.834 nan 8.310 nan 0.000 0.468 75 T N -0.474 114.235 114.554 0.259 0.000 2.867 75 T HA -0.058 4.293 4.350 0.002 0.000 0.268 75 T C 0.636 175.201 174.700 -0.224 0.000 1.057 75 T CA 1.061 63.200 62.100 0.064 0.000 1.136 75 T CB -0.442 68.485 68.868 0.099 0.000 0.874 75 T HN 0.860 nan 8.240 nan 0.000 0.466 76 H N -0.464 118.402 119.070 -0.341 0.000 2.932 76 H HA 0.369 4.926 4.556 0.002 0.000 0.307 76 H C 0.418 175.687 175.328 -0.099 0.000 1.391 76 H CA -0.629 55.227 56.048 -0.321 0.000 1.130 76 H CB 1.084 30.521 29.762 -0.542 0.000 1.836 76 H HN 0.162 nan 8.280 nan 0.000 0.522 77 K N -0.095 120.254 120.400 -0.085 0.000 2.366 77 K HA 0.026 4.347 4.320 0.002 0.000 0.198 77 K C -0.125 176.524 176.600 0.082 0.000 1.044 77 K CA 0.275 56.558 56.287 -0.007 0.000 0.973 77 K CB -0.310 32.222 32.500 0.055 0.000 0.767 77 K HN 0.497 nan 8.250 nan 0.000 0.475 78 H N -0.072 118.990 119.070 -0.013 0.000 2.972 78 H HA -0.104 4.453 4.556 0.002 0.000 0.343 78 H C 0.415 175.885 175.328 0.236 0.000 1.054 78 H CA -0.445 55.710 56.048 0.179 0.000 1.412 78 H CB 0.593 30.534 29.762 0.298 0.000 1.385 78 H HN 0.291 nan 8.280 nan 0.000 0.600 79 W N 3.604 125.042 121.300 0.229 0.000 2.342 79 W HA -0.195 4.466 4.660 0.002 0.000 0.297 79 W C 1.233 177.818 176.519 0.109 0.000 1.213 79 W CA 1.546 58.969 57.345 0.131 0.000 1.251 79 W CB 0.050 29.565 29.460 0.093 0.000 1.136 79 W HN 0.816 nan 8.180 nan 0.000 0.526 80 D N -1.983 118.544 120.400 0.212 0.000 2.378 80 D HA -0.168 4.473 4.640 0.002 0.000 0.227 80 D C 1.213 177.323 176.300 -0.316 0.000 1.012 80 D CA 0.999 54.984 54.000 -0.025 0.000 0.905 80 D CB -0.963 39.884 40.800 0.079 0.000 0.895 80 D HN 0.397 nan 8.370 nan 0.000 0.532 81 H N -0.694 118.330 119.070 -0.076 0.000 3.255 81 H HA 0.150 4.707 4.556 0.002 0.000 0.256 81 H C 1.133 176.355 175.328 -0.176 0.000 1.049 81 H CA 0.796 56.770 56.048 -0.123 0.000 1.202 81 H CB 1.011 30.647 29.762 -0.210 0.000 1.497 81 H HN 0.252 nan 8.280 nan 0.000 0.503 82 S N -0.667 114.934 115.700 -0.165 0.000 2.728 82 S HA 0.112 4.583 4.470 0.002 0.000 0.257 82 S C 1.920 176.187 174.600 -0.554 0.000 1.060 82 S CA 0.292 58.352 58.200 -0.233 0.000 1.126 82 S CB 0.233 63.374 63.200 -0.098 0.000 1.099 82 S HN 0.230 nan 8.310 nan 0.000 0.617 83 G N 1.242 109.431 108.800 -1.018 0.000 2.708 83 G HA2 0.307 4.268 3.960 0.002 0.000 0.210 83 G HA3 0.307 4.268 3.960 0.002 0.000 0.210 83 G C 0.955 175.340 174.900 -0.858 0.000 1.141 83 G CA 0.591 44.507 45.100 -1.973 0.000 0.788 83 G HN 0.678 nan 8.290 nan 0.000 0.531 84 G N -0.310 108.207 108.800 -0.472 0.000 3.228 84 G HA2 0.048 4.009 3.960 0.002 0.000 0.245 84 G HA3 0.048 4.009 3.960 0.002 0.000 0.245 84 G C 1.241 175.951 174.900 -0.317 0.000 1.051 84 G CA 0.056 44.998 45.100 -0.263 0.000 0.809 84 G HN 0.175 nan 8.290 nan 0.000 0.531 85 N N 2.264 120.800 118.700 -0.274 0.000 2.021 85 N HA -0.176 4.565 4.740 0.002 0.000 0.198 85 N C 2.519 177.906 175.510 -0.205 0.000 1.041 85 N CA 1.777 54.699 53.050 -0.215 0.000 0.862 85 N CB -0.465 37.931 38.487 -0.150 0.000 1.048 85 N HN 0.289 nan 8.380 nan 0.000 0.427 86 A N 0.667 123.398 122.820 -0.148 0.000 1.877 86 A HA -0.139 4.182 4.320 0.002 0.000 0.216 86 A C 2.412 179.906 177.584 -0.149 0.000 1.186 86 A CA 2.912 54.886 52.037 -0.106 0.000 0.620 86 A CB -1.069 17.916 19.000 -0.025 0.000 0.822 86 A HN 0.448 nan 8.150 nan 0.000 0.443 87 K N -0.579 119.713 120.400 -0.180 0.000 2.025 87 K HA 0.055 4.376 4.320 0.002 0.000 0.207 87 K C 2.016 178.347 176.600 -0.449 0.000 1.049 87 K CA 1.644 57.805 56.287 -0.209 0.000 0.933 87 K CB -1.228 31.229 32.500 -0.073 0.000 0.714 87 K HN 0.446 nan 8.250 nan 0.000 0.438 88 L N 0.954 121.739 121.223 -0.729 0.000 2.017 88 L HA -0.038 4.303 4.340 0.002 0.000 0.208 88 L C 2.578 179.175 176.870 -0.454 0.000 1.073 88 L CA 2.650 57.037 54.840 -0.756 0.000 0.745 88 L CB -0.504 41.113 42.059 -0.737 0.000 0.894 88 L HN 0.511 nan 8.230 nan 0.000 0.432 89 K N -0.476 119.717 120.400 -0.344 0.000 2.032 89 K HA -0.198 4.123 4.320 0.002 0.000 0.209 89 K C 2.011 178.492 176.600 -0.198 0.000 1.048 89 K CA 1.520 57.655 56.287 -0.254 0.000 0.927 89 K CB -0.379 32.012 32.500 -0.181 0.000 0.712 89 K HN 0.417 nan 8.250 nan 0.000 0.441 90 A N 1.334 124.053 122.820 -0.167 0.000 2.042 90 A HA -0.183 4.138 4.320 0.002 0.000 0.222 90 A C 0.247 177.768 177.584 -0.106 0.000 1.167 90 A CA 1.564 53.535 52.037 -0.110 0.000 0.649 90 A CB -0.446 18.507 19.000 -0.079 0.000 0.809 90 A HN 0.566 nan 8.150 nan 0.000 0.457 91 E N -0.223 119.890 120.200 -0.144 0.000 2.046 91 E HA 0.527 4.878 4.350 0.002 0.000 0.279 91 E C -0.192 176.322 176.600 -0.143 0.000 0.989 91 E CA -0.101 56.230 56.400 -0.115 0.000 0.798 91 E CB 0.723 30.367 29.700 -0.092 0.000 1.086 91 E HN 0.384 nan 8.360 nan 0.000 0.399 100 P HA 0.571 nan 4.420 nan 0.000 0.275 100 P C -0.676 176.610 177.300 -0.025 0.000 1.228 100 P CA -0.169 62.919 63.100 -0.020 0.000 0.786 100 P CB 1.290 32.979 31.700 -0.019 0.000 0.927 101 V N 2.881 122.767 119.914 -0.046 0.000 2.408 101 V HA 0.077 4.199 4.120 0.002 0.000 0.267 101 V C 0.545 176.607 176.094 -0.053 0.000 1.047 101 V CA -0.603 61.662 62.300 -0.058 0.000 0.937 101 V CB 1.298 33.052 31.823 -0.115 0.000 0.999 101 V HN 0.351 nan 8.190 nan 0.000 0.472 102 V N 6.488 126.377 119.914 -0.042 0.000 2.432 102 V HA 0.295 4.416 4.120 0.002 0.000 0.275 102 V C 0.080 176.140 176.094 -0.057 0.000 1.043 102 V CA -0.304 61.970 62.300 -0.044 0.000 0.925 102 V CB 1.767 33.566 31.823 -0.040 0.000 0.985 102 V HN 0.625 nan 8.190 nan 0.000 0.466 103 V N 6.385 126.266 119.914 -0.055 0.000 2.347 103 V HA 0.413 4.534 4.120 0.002 0.000 0.280 103 V C -0.057 176.010 176.094 -0.044 0.000 1.021 103 V CA -0.527 61.737 62.300 -0.060 0.000 0.847 103 V CB 1.583 33.370 31.823 -0.059 0.000 0.990 103 V HN 0.588 nan 8.190 nan 0.000 0.444 104 V N 3.929 123.807 119.914 -0.060 0.000 2.472 104 V HA 0.972 5.093 4.120 0.002 0.000 0.290 104 V C 0.627 176.751 176.094 0.049 0.000 1.037 104 V CA -0.006 62.280 62.300 -0.024 0.000 0.908 104 V CB 1.561 33.325 31.823 -0.097 0.000 0.985 104 V HN 1.040 nan 8.190 nan 0.000 0.454 105 G N 1.920 110.781 108.800 0.103 0.000 2.673 105 G HA2 0.572 4.533 3.960 0.002 0.000 0.292 105 G HA3 0.572 4.533 3.960 0.002 0.000 0.292 105 G C -0.343 174.618 174.900 0.102 0.000 1.450 105 G CA -0.228 44.950 45.100 0.130 0.000 0.837 105 G HN 0.999 nan 8.290 nan 0.000 0.505 106 G N -0.227 108.616 108.800 0.072 0.000 2.340 106 G HA2 0.547 4.508 3.960 0.002 0.000 0.245 106 G HA3 0.547 4.508 3.960 0.002 0.000 0.245 106 G C 1.331 176.251 174.900 0.034 0.000 1.294 106 G CA 0.864 45.985 45.100 0.035 0.000 0.896 106 G HN 1.515 nan 8.290 nan 0.000 0.522 107 A N 3.099 125.936 122.820 0.028 0.000 1.948 107 A HA -0.164 4.157 4.320 0.002 0.000 0.220 107 A C 2.094 179.692 177.584 0.023 0.000 1.177 107 A CA 1.652 53.704 52.037 0.024 0.000 0.636 107 A CB -0.174 18.837 19.000 0.019 0.000 0.815 107 A HN 0.595 nan 8.150 nan 0.000 0.449 108 N N -0.384 118.329 118.700 0.022 0.000 2.336 108 N HA 0.017 4.758 4.740 0.002 0.000 0.189 108 N C 0.042 175.569 175.510 0.029 0.000 1.113 108 N CA 0.560 53.624 53.050 0.022 0.000 0.858 108 N CB 0.191 38.688 38.487 0.018 0.000 0.970 108 N HN 0.383 nan 8.380 nan 0.000 0.471 109 D N -0.027 120.392 120.400 0.032 0.000 2.379 109 D HA 0.108 4.750 4.640 0.002 0.000 0.208 109 D C -0.258 176.068 176.300 0.043 0.000 1.065 109 D CA 0.117 54.139 54.000 0.037 0.000 0.848 109 D CB 0.171 40.991 40.800 0.034 0.000 0.949 109 D HN -0.186 nan 8.370 nan 0.000 0.509 110 S N 0.412 116.136 115.700 0.040 0.000 3.524 110 S HA -0.183 4.288 4.470 0.002 0.000 0.377 110 S C 0.418 175.050 174.600 0.054 0.000 0.949 110 S CA -0.011 58.215 58.200 0.043 0.000 1.264 110 S CB -1.289 61.938 63.200 0.043 0.000 0.918 110 S HN 0.311 nan 8.310 nan 0.000 0.517 111 I N 1.541 122.140 120.570 0.048 0.000 2.618 111 I HA 0.118 4.289 4.170 0.002 0.000 0.284 111 I C -1.675 174.474 176.117 0.053 0.000 1.146 111 I CA -1.849 59.481 61.300 0.051 0.000 1.425 111 I CB -0.261 37.761 38.000 0.036 0.000 1.383 111 I HN 0.034 nan 8.210 nan 0.000 0.562 112 P HA -0.015 nan 4.420 nan 0.000 0.260 112 P C 0.501 177.817 177.300 0.027 0.000 1.172 112 P CA 0.650 63.800 63.100 0.082 0.000 0.760 112 P CB 0.556 32.341 31.700 0.142 0.000 0.773 113 A N 2.041 124.874 122.820 0.022 0.000 3.172 113 A HA -0.206 4.115 4.320 0.002 0.000 0.263 113 A C 0.697 178.273 177.584 -0.013 0.000 1.215 113 A CA 0.692 52.726 52.037 -0.005 0.000 1.065 113 A CB -2.370 16.612 19.000 -0.030 0.000 1.148 113 A HN 0.513 nan 8.150 nan 0.000 0.904 114 V N 1.613 121.526 119.914 -0.001 0.000 2.644 114 V HA 0.305 4.427 4.120 0.002 0.000 0.305 114 V C 1.579 177.670 176.094 -0.005 0.000 1.053 114 V CA 2.067 64.366 62.300 -0.002 0.000 1.186 114 V CB 1.097 32.928 31.823 0.014 0.000 0.895 114 V HN 1.338 nan 8.190 nan 0.000 0.490 115 T N 2.263 116.810 114.554 -0.012 0.000 2.959 115 T HA 0.270 4.621 4.350 0.002 0.000 0.254 115 T C 0.513 175.208 174.700 -0.007 0.000 1.003 115 T CA 0.007 62.100 62.100 -0.011 0.000 0.950 115 T CB 0.107 68.963 68.868 -0.020 0.000 1.090 115 T HN 0.508 nan 8.240 nan 0.000 0.503 116 K N 3.635 124.032 120.400 -0.005 0.000 2.579 116 K HA 0.460 4.782 4.320 0.002 0.000 0.225 116 K C -3.129 173.482 176.600 0.018 0.000 0.992 116 K CA -2.642 53.646 56.287 0.002 0.000 1.018 116 K CB 1.289 33.785 32.500 -0.006 0.000 1.249 116 K HN 0.055 nan 8.250 nan 0.000 0.489 117 P HA 0.090 nan 4.420 nan 0.000 0.275 117 P C -0.548 176.772 177.300 0.034 0.000 1.227 117 P CA -0.456 62.661 63.100 0.030 0.000 0.781 117 P CB 1.158 32.872 31.700 0.022 0.000 0.906 118 V N 1.144 121.087 119.914 0.048 0.000 2.962 118 V HA 0.754 4.875 4.120 0.002 0.000 0.313 118 V C -0.324 175.788 176.094 0.030 0.000 1.099 118 V CA -1.054 61.275 62.300 0.049 0.000 0.971 118 V CB 2.567 34.444 31.823 0.089 0.000 1.028 118 V HN 0.458 nan 8.190 nan 0.000 0.430 119 R N 0.256 120.768 120.500 0.020 0.000 2.855 119 R HA 0.525 4.866 4.340 0.002 0.000 0.266 119 R C -0.996 175.305 176.300 0.002 0.000 1.034 119 R CA -0.985 55.119 56.100 0.007 0.000 0.944 119 R CB 2.006 32.309 30.300 0.005 0.000 1.219 119 R HN 0.983 nan 8.270 nan 0.000 0.474 120 E N 0.218 120.414 120.200 -0.007 0.000 2.608 120 E HA 0.011 4.362 4.350 0.002 0.000 0.259 120 E C 0.802 177.399 176.600 -0.004 0.000 0.951 120 E CA 1.990 58.383 56.400 -0.011 0.000 0.945 120 E CB 0.064 29.756 29.700 -0.013 0.000 0.916 120 E HN 0.710 nan 8.360 nan 0.000 0.477 121 G N 3.758 112.557 108.800 -0.002 0.000 2.241 121 G HA2 -0.258 3.704 3.960 0.002 0.000 0.244 121 G HA3 -0.258 3.704 3.960 0.002 0.000 0.244 121 G C -0.167 174.736 174.900 0.005 0.000 0.998 121 G CA 0.055 45.155 45.100 0.000 0.000 0.621 121 G HN 0.655 nan 8.290 nan 0.000 0.519 122 D N 1.250 121.657 120.400 0.011 0.000 2.399 122 D HA 0.597 5.238 4.640 0.002 0.000 0.241 122 D C 0.910 177.223 176.300 0.021 0.000 1.133 122 D CA 1.178 55.188 54.000 0.016 0.000 0.890 122 D CB 0.670 41.485 40.800 0.025 0.000 1.201 122 D HN 0.957 nan 8.370 nan 0.000 0.432 123 R N 0.010 120.516 120.500 0.009 0.000 2.750 123 R HA 0.790 5.131 4.340 0.002 0.000 0.281 123 R C -0.616 175.678 176.300 -0.010 0.000 0.972 123 R CA -0.847 55.254 56.100 0.002 0.000 0.912 123 R CB 1.120 31.411 30.300 -0.015 0.000 1.187 123 R HN 0.497 nan 8.270 nan 0.000 0.464 124 V N -1.213 118.686 119.914 -0.024 0.000 2.914 124 V HA 0.696 4.817 4.120 0.002 0.000 0.314 124 V C -0.836 175.211 176.094 -0.078 0.000 1.084 124 V CA -1.183 61.088 62.300 -0.048 0.000 0.963 124 V CB 2.391 34.182 31.823 -0.053 0.000 1.025 124 V HN 0.815 nan 8.190 nan 0.000 0.432 125 Q N 1.517 121.267 119.800 -0.084 0.000 2.241 125 Q HA 0.614 4.955 4.340 0.002 0.000 0.254 125 Q C -0.925 175.006 176.000 -0.115 0.000 0.917 125 Q CA -0.460 55.278 55.803 -0.108 0.000 0.919 125 Q CB 2.200 30.882 28.738 -0.094 0.000 1.237 125 Q HN 0.747 nan 8.270 nan 0.000 0.434 126 V N 2.636 122.461 119.914 -0.149 0.000 2.284 126 V HA 0.453 4.574 4.120 0.002 0.000 0.274 126 V C 0.919 176.936 176.094 -0.129 0.000 1.023 126 V CA 0.421 62.638 62.300 -0.139 0.000 0.808 126 V CB 0.359 32.075 31.823 -0.179 0.000 1.035 126 V HN 1.044 nan 8.190 nan 0.000 0.445 127 G N 5.119 113.870 108.800 -0.083 0.000 2.596 127 G HA2 -0.297 3.664 3.960 0.002 0.000 0.304 127 G HA3 -0.297 3.664 3.960 0.002 0.000 0.304 127 G C 0.451 175.290 174.900 -0.102 0.000 1.189 127 G CA 0.666 45.727 45.100 -0.066 0.000 0.986 127 G HN 0.574 nan 8.290 nan 0.000 0.548 128 D N 1.119 121.445 120.400 -0.124 0.000 2.339 128 D HA 0.232 4.873 4.640 0.002 0.000 0.217 128 D C 1.305 177.333 176.300 -0.453 0.000 1.050 128 D CA 0.145 54.007 54.000 -0.230 0.000 0.856 128 D CB 0.017 40.738 40.800 -0.130 0.000 0.922 128 D HN 0.412 nan 8.370 nan 0.000 0.518 129 L N 1.207 122.211 121.223 -0.365 0.000 2.397 129 L HA 0.163 4.504 4.340 0.002 0.000 0.271 129 L C 0.885 177.567 176.870 -0.313 0.000 1.148 129 L CA -0.380 54.206 54.840 -0.423 0.000 0.825 129 L CB 0.829 42.606 42.059 -0.470 0.000 1.117 129 L HN -0.108 nan 8.230 nan 0.000 0.456 130 S N 1.921 117.452 115.700 -0.283 0.000 2.508 130 S HA 0.612 5.083 4.470 0.002 0.000 0.284 130 S C -0.496 174.011 174.600 -0.155 0.000 1.192 130 S CA -0.815 57.276 58.200 -0.181 0.000 1.070 130 S CB 1.728 64.852 63.200 -0.127 0.000 1.004 130 S HN 0.288 nan 8.310 nan 0.000 0.493 131 V N 3.291 123.144 119.914 -0.103 0.000 2.326 131 V HA 0.441 4.562 4.120 0.002 0.000 0.281 131 V C 0.116 176.227 176.094 0.029 0.000 1.015 131 V CA -0.594 61.682 62.300 -0.040 0.000 0.823 131 V CB 0.821 32.598 31.823 -0.077 0.000 1.009 131 V HN 1.020 nan 8.190 nan 0.000 0.436 132 E N 3.767 124.000 120.200 0.055 0.000 2.231 132 E HA 0.605 4.956 4.350 0.002 0.000 0.277 132 E C -1.339 175.319 176.600 0.097 0.000 0.999 132 E CA -0.519 55.915 56.400 0.056 0.000 0.827 132 E CB 2.006 31.722 29.700 0.026 0.000 1.101 132 E HN 0.455 nan 8.360 nan 0.000 0.393 133 V N 5.835 125.788 119.914 0.066 0.000 2.435 133 V HA 0.382 4.503 4.120 0.002 0.000 0.290 133 V C -0.050 176.030 176.094 -0.024 0.000 1.030 133 V CA -0.544 61.772 62.300 0.027 0.000 0.881 133 V CB 1.308 33.158 31.823 0.045 0.000 0.983 133 V HN 0.608 nan 8.190 nan 0.000 0.445 134 I N 3.448 123.975 120.570 -0.072 0.000 2.436 134 I HA 0.373 4.544 4.170 0.002 0.000 0.289 134 I C -0.541 175.531 176.117 -0.076 0.000 1.010 134 I CA -0.670 60.594 61.300 -0.060 0.000 1.098 134 I CB 1.886 39.852 38.000 -0.056 0.000 1.266 134 I HN 0.478 nan 8.210 nan 0.000 0.434 135 D N 5.782 126.151 120.400 -0.053 0.000 2.390 135 D HA 0.340 4.982 4.640 0.002 0.000 0.249 135 D C 0.067 176.332 176.300 -0.059 0.000 1.144 135 D CA 0.297 54.269 54.000 -0.048 0.000 0.880 135 D CB 1.712 42.493 40.800 -0.032 0.000 1.182 135 D HN 0.642 nan 8.370 nan 0.000 0.451 136 A N 4.016 126.799 122.820 -0.062 0.000 3.308 136 A HA 0.311 4.632 4.320 0.002 0.000 0.275 136 A C -2.494 175.025 177.584 -0.109 0.000 0.950 136 A CA -1.055 50.915 52.037 -0.112 0.000 0.987 136 A CB 0.501 19.390 19.000 -0.187 0.000 1.146 136 A HN 0.257 nan 8.150 nan 0.000 0.488 137 P HA 0.265 nan 4.420 nan 0.000 0.268 137 P C 0.309 177.547 177.300 -0.104 0.000 1.204 137 P CA 0.274 63.346 63.100 -0.047 0.000 0.768 137 P CB 1.534 33.211 31.700 -0.038 0.000 0.842 138 C N 2.627 121.880 119.300 -0.078 0.000 3.991 138 C HA -0.070 4.391 4.460 0.002 0.000 0.284 138 C C 2.171 177.174 174.990 0.022 0.000 1.885 138 C CA 0.888 59.835 59.018 -0.118 0.000 1.702 138 C CB -1.229 26.347 27.740 -0.273 0.000 1.681 138 C HN 0.692 nan 8.230 nan 0.000 0.523 139 H N 2.080 121.112 119.070 -0.065 0.000 2.352 139 H HA 0.087 4.644 4.556 0.002 0.000 0.299 139 H C 0.837 176.268 175.328 0.171 0.000 1.097 139 H CA 2.764 58.828 56.048 0.027 0.000 1.311 139 H CB 0.007 29.722 29.762 -0.078 0.000 1.377 139 H HN 0.770 nan 8.280 nan 0.000 0.504 140 T N -3.080 111.553 114.554 0.131 0.000 2.916 140 T HA 0.363 4.714 4.350 0.002 0.000 0.292 140 T C 0.748 175.493 174.700 0.076 0.000 1.055 140 T CA -0.973 61.172 62.100 0.075 0.000 1.009 140 T CB 2.029 70.908 68.868 0.018 0.000 1.118 140 T HN 0.248 nan 8.240 nan 0.000 0.497 141 R N 0.496 121.031 120.500 0.057 0.000 2.200 141 R HA 0.048 4.389 4.340 0.002 0.000 0.234 141 R C 1.877 178.198 176.300 0.035 0.000 1.127 141 R CA 1.438 57.560 56.100 0.037 0.000 0.989 141 R CB -0.321 30.000 30.300 0.034 0.000 0.869 141 R HN 0.857 nan 8.270 nan 0.000 0.459 142 G N -1.075 107.755 108.800 0.050 0.000 3.519 142 G HA2 -0.058 3.903 3.960 0.002 0.000 0.269 142 G HA3 -0.058 3.903 3.960 0.002 0.000 0.269 142 G C -0.292 174.644 174.900 0.060 0.000 1.028 142 G CA -0.420 44.706 45.100 0.043 0.000 0.809 142 G HN 0.183 nan 8.290 nan 0.000 0.521 143 H N 1.318 120.374 119.070 -0.022 0.000 3.001 143 H HA 0.253 4.810 4.556 0.002 0.000 0.334 143 H C 0.125 175.390 175.328 -0.105 0.000 1.034 143 H CA 0.929 56.946 56.048 -0.052 0.000 1.420 143 H CB 1.351 31.045 29.762 -0.114 0.000 1.405 143 H HN 0.165 nan 8.280 nan 0.000 0.593 144 V N 3.531 123.496 119.914 0.085 0.000 3.126 144 V HA 0.628 4.749 4.120 0.002 0.000 0.314 144 V C -0.496 175.528 176.094 -0.116 0.000 1.138 144 V CA -1.095 61.153 62.300 -0.086 0.000 1.034 144 V CB 2.310 33.955 31.823 -0.295 0.000 1.075 144 V HN 0.551 nan 8.190 nan 0.000 0.442 145 L N 1.193 122.277 121.223 -0.232 0.000 2.342 145 L HA 0.630 4.971 4.340 0.002 0.000 0.271 145 L C -1.362 175.326 176.870 -0.304 0.000 1.008 145 L CA -0.598 54.130 54.840 -0.187 0.000 0.818 145 L CB 1.899 43.916 42.059 -0.069 0.000 1.296 145 L HN 0.677 nan 8.230 nan 0.000 0.427 146 Y N 0.984 121.384 120.300 0.166 0.000 2.328 146 Y HA 0.362 4.913 4.550 0.002 0.000 0.337 146 Y C -0.005 176.008 175.900 0.188 0.000 0.966 146 Y CA -0.606 57.587 58.100 0.156 0.000 1.136 146 Y CB 1.838 40.388 38.460 0.149 0.000 1.170 146 Y HN 0.410 nan 8.280 nan 0.000 0.470 147 K N 4.020 124.558 120.400 0.230 0.000 2.316 147 K HA 0.597 4.918 4.320 0.002 0.000 0.267 147 K C -1.692 174.966 176.600 0.096 0.000 1.025 147 K CA -0.434 55.931 56.287 0.130 0.000 0.896 147 K CB 0.703 33.234 32.500 0.052 0.000 1.124 147 K HN 0.526 nan 8.250 nan 0.000 0.451 148 V N 5.428 125.387 119.914 0.075 0.000 2.459 148 V HA 0.380 4.501 4.120 0.002 0.000 0.295 148 V C -0.415 175.562 176.094 -0.195 0.000 1.029 148 V CA -0.543 61.708 62.300 -0.081 0.000 0.874 148 V CB 1.231 33.014 31.823 -0.066 0.000 0.985 148 V HN 0.949 nan 8.190 nan 0.000 0.438 149 Q N 2.589 122.217 119.800 -0.287 0.000 2.685 149 Q HA 0.478 4.819 4.340 0.002 0.000 0.301 149 Q C -1.421 174.440 176.000 -0.232 0.000 0.924 149 Q CA -0.983 54.693 55.803 -0.212 0.000 0.755 149 Q CB 2.000 30.772 28.738 0.057 0.000 1.470 149 Q HN 0.675 nan 8.270 nan 0.000 0.434 150 H N 1.137 120.175 119.070 -0.054 0.000 2.597 150 H HA 0.257 4.814 4.556 0.002 0.000 0.303 150 H C -2.006 173.350 175.328 0.048 0.000 1.057 150 H CA -1.873 54.187 56.048 0.020 0.000 1.261 150 H CB 1.607 31.497 29.762 0.214 0.000 1.397 150 H HN 0.473 nan 8.280 nan 0.000 0.461 151 P HA -0.155 nan 4.420 nan 0.000 0.217 151 P C 0.721 178.082 177.300 0.102 0.000 1.148 151 P CA 1.273 64.395 63.100 0.037 0.000 0.828 151 P CB 0.455 32.120 31.700 -0.058 0.000 0.783 152 Q N -2.667 117.286 119.800 0.256 0.000 2.360 152 Q HA 0.034 4.375 4.340 0.002 0.000 0.202 152 Q C 0.026 175.787 176.000 -0.399 0.000 0.915 152 Q CA 0.606 56.385 55.803 -0.040 0.000 0.943 152 Q CB -0.217 28.476 28.738 -0.075 0.000 1.064 152 Q HN 0.489 nan 8.270 nan 0.000 0.511 153 H N -1.614 117.564 119.070 0.180 0.000 2.901 153 H HA 0.123 4.680 4.556 0.002 0.000 0.227 153 H C -1.862 173.552 175.328 0.144 0.000 1.390 153 H CA -1.252 54.849 56.048 0.088 0.000 1.120 153 H CB 0.738 30.490 29.762 -0.017 0.000 2.131 153 H HN 0.061 nan 8.280 nan 0.000 0.549 154 P HA -0.170 nan 4.420 nan 0.000 0.216 154 P C 0.742 178.134 177.300 0.153 0.000 1.150 154 P CA 1.180 64.374 63.100 0.158 0.000 0.837 154 P CB 0.502 32.257 31.700 0.092 0.000 0.786 155 N N -0.069 118.710 118.700 0.131 0.000 2.550 155 N HA -0.078 4.663 4.740 0.002 0.000 0.186 155 N C 1.070 176.665 175.510 0.141 0.000 1.110 155 N CA 0.719 53.831 53.050 0.104 0.000 0.912 155 N CB -0.777 37.753 38.487 0.072 0.000 0.968 155 N HN 0.191 nan 8.380 nan 0.000 0.448 156 D N 0.048 120.568 120.400 0.200 0.000 2.348 156 D HA 0.104 4.745 4.640 0.002 0.000 0.216 156 D C 1.316 177.822 176.300 0.343 0.000 0.970 156 D CA 0.758 54.889 54.000 0.218 0.000 0.889 156 D CB 0.229 41.154 40.800 0.208 0.000 0.912 156 D HN 0.301 nan 8.370 nan 0.000 0.524 157 G N -0.981 108.026 108.800 0.345 0.000 2.422 157 G HA2 -0.017 3.944 3.960 0.002 0.000 0.607 157 G HA3 -0.017 3.944 3.960 0.002 0.000 0.607 157 G C -1.321 173.808 174.900 0.380 0.000 1.270 157 G CA -0.534 44.823 45.100 0.428 0.000 0.992 157 G HN 0.089 nan 8.290 nan 0.000 0.499 158 V N -0.009 120.132 119.914 0.378 0.000 2.733 158 V HA 0.775 4.897 4.120 0.002 0.000 0.306 158 V C 0.491 176.717 176.094 0.220 0.000 1.084 158 V CA -0.118 62.322 62.300 0.233 0.000 0.905 158 V CB 1.568 33.550 31.823 0.265 0.000 1.010 158 V HN 2.202 nan 8.190 nan 0.000 0.424 159 A N 4.521 127.370 122.820 0.048 0.000 2.260 159 A HA 0.826 5.147 4.320 0.002 0.000 0.314 159 A C -0.984 176.582 177.584 -0.030 0.000 1.257 159 A CA -0.355 51.746 52.037 0.106 0.000 0.871 159 A CB 0.752 19.682 19.000 -0.117 0.000 1.166 159 A HN 0.833 nan 8.150 nan 0.000 0.522 160 L N 3.542 124.746 121.223 -0.031 0.000 2.294 160 L HA 0.653 4.994 4.340 0.002 0.000 0.283 160 L C -1.455 175.314 176.870 -0.169 0.000 1.015 160 L CA -0.298 54.509 54.840 -0.054 0.000 0.831 160 L CB 0.298 42.346 42.059 -0.019 0.000 1.217 160 L HN 0.537 nan 8.230 nan 0.000 0.420 161 F N 3.101 123.149 119.950 0.163 0.000 2.404 161 F HA 0.338 4.866 4.527 0.002 0.000 0.358 161 F C 1.457 177.331 175.800 0.124 0.000 1.120 161 F CA -0.170 57.919 58.000 0.150 0.000 1.144 161 F CB 1.284 40.391 39.000 0.178 0.000 1.133 161 F HN 0.618 nan 8.300 nan 0.000 0.495 162 T N -0.461 114.220 114.554 0.212 0.000 3.023 162 T HA 0.438 4.789 4.350 0.002 0.000 0.253 162 T C 1.372 176.127 174.700 0.092 0.000 1.038 162 T CA 0.158 62.297 62.100 0.065 0.000 0.962 162 T CB -0.222 68.598 68.868 -0.080 0.000 1.018 162 T HN 0.877 nan 8.240 nan 0.000 0.521 163 G N 2.466 111.420 108.800 0.257 0.000 2.634 163 G HA2 -0.316 3.645 3.960 0.002 0.000 0.309 163 G HA3 -0.316 3.645 3.960 0.002 0.000 0.309 163 G C -0.004 174.908 174.900 0.019 0.000 1.265 163 G CA 0.567 45.841 45.100 0.290 0.000 0.998 163 G HN 0.477 nan 8.290 nan 0.000 0.551 164 D N 0.502 120.851 120.400 -0.085 0.000 2.427 164 D HA 0.373 5.014 4.640 0.002 0.000 0.224 164 D C 1.960 177.767 176.300 -0.821 0.000 1.157 164 D CA 0.870 54.564 54.000 -0.509 0.000 0.828 164 D CB 0.189 40.627 40.800 -0.603 0.000 0.974 164 D HN 0.322 nan 8.370 nan 0.000 0.498 165 T N -0.253 113.819 114.554 -0.803 0.000 2.901 165 T HA 0.153 4.505 4.350 0.002 0.000 0.252 165 T C 0.889 175.245 174.700 -0.573 0.000 1.035 165 T CA 0.407 62.084 62.100 -0.705 0.000 1.142 165 T CB 0.614 69.035 68.868 -0.744 0.000 0.869 165 T HN 0.099 nan 8.240 nan 0.000 0.442 166 M N 0.559 119.788 119.600 -0.618 0.000 2.393 166 M HA 0.539 5.020 4.480 0.002 0.000 0.299 166 M C -1.832 174.095 176.300 -0.622 0.000 1.103 166 M CA -0.731 54.276 55.300 -0.488 0.000 0.910 166 M CB 1.717 34.162 32.600 -0.258 0.000 1.659 166 M HN 0.003 nan 8.290 nan 0.000 0.445 167 F N 2.446 122.332 119.950 -0.107 0.000 2.631 167 F HA 0.580 5.108 4.527 0.002 0.000 0.350 167 F C 0.034 175.812 175.800 -0.036 0.000 1.080 167 F CA -0.913 57.089 58.000 0.003 0.000 1.026 167 F CB 0.720 39.797 39.000 0.129 0.000 1.347 167 F HN 0.251 nan 8.300 nan 0.000 0.501 168 I N 2.125 122.835 120.570 0.234 0.000 2.662 168 I HA 0.158 4.329 4.170 0.002 0.000 0.285 168 I C 1.045 177.252 176.117 0.150 0.000 1.161 168 I CA -0.090 61.267 61.300 0.095 0.000 1.415 168 I CB -0.939 37.010 38.000 -0.084 0.000 1.385 168 I HN 0.765 nan 8.210 nan 0.000 0.552 169 A N 4.363 127.265 122.820 0.137 0.000 2.861 169 A HA -0.094 4.227 4.320 0.002 0.000 0.261 169 A C 0.825 178.474 177.584 0.108 0.000 1.351 169 A CA 1.182 53.350 52.037 0.218 0.000 0.904 169 A CB -1.952 17.244 19.000 0.326 0.000 1.076 169 A HN 1.292 nan 8.150 nan 0.000 0.729 170 G N -1.844 106.773 108.800 -0.306 0.000 2.727 170 G HA2 0.848 4.809 3.960 0.002 0.000 0.289 170 G HA3 0.848 4.809 3.960 0.002 0.000 0.289 170 G C -0.646 173.778 174.900 -0.793 0.000 1.418 170 G CA -0.199 44.120 45.100 -1.302 0.000 0.818 170 G HN 1.628 nan 8.290 nan 0.000 0.486 171 I N -2.436 117.558 120.570 -0.961 0.000 3.074 171 I HA 0.866 5.037 4.170 0.002 0.000 0.310 171 I C 0.387 176.523 176.117 0.032 0.000 1.153 171 I CA -1.357 59.686 61.300 -0.429 0.000 0.993 171 I CB 2.076 39.791 38.000 -0.475 0.000 1.237 171 I HN 0.768 nan 8.210 nan 0.000 0.443 172 G N 1.354 110.174 108.800 0.032 0.000 2.537 172 G HA2 0.604 4.565 3.960 0.002 0.000 0.273 172 G HA3 0.604 4.565 3.960 0.002 0.000 0.273 172 G C -0.157 174.856 174.900 0.188 0.000 1.189 172 G CA -0.392 44.834 45.100 0.211 0.000 0.881 172 G HN 1.036 nan 8.290 nan 0.000 0.535 173 A N -0.124 122.756 122.820 0.100 0.000 2.483 173 A HA 0.443 4.765 4.320 0.002 0.000 0.238 173 A C 0.004 177.594 177.584 0.010 0.000 1.070 173 A CA -0.241 51.749 52.037 -0.078 0.000 0.770 173 A CB -0.043 18.711 19.000 -0.409 0.000 1.008 173 A HN 0.633 nan 8.150 nan 0.000 0.497 174 F N 2.516 122.448 119.950 -0.030 0.000 2.752 174 F HA 0.152 4.680 4.527 0.002 0.000 0.332 174 F C 0.536 176.377 175.800 0.069 0.000 1.188 174 F CA -0.231 57.724 58.000 -0.074 0.000 1.296 174 F CB -0.423 38.461 39.000 -0.193 0.000 1.526 174 F HN 0.698 nan 8.300 nan 0.000 0.576 175 F N 0.757 120.835 119.950 0.214 0.000 2.161 175 F HA -0.183 4.345 4.527 0.002 0.000 0.300 175 F C 1.448 177.305 175.800 0.095 0.000 1.089 175 F CA 1.032 59.100 58.000 0.115 0.000 1.282 175 F CB 0.039 39.062 39.000 0.039 0.000 1.010 175 F HN 0.212 nan 8.300 nan 0.000 0.485 176 E N -0.326 120.030 120.200 0.261 0.000 3.157 176 E HA 0.340 4.691 4.350 0.002 0.000 0.203 176 E C 0.309 176.958 176.600 0.083 0.000 0.982 176 E CA -0.227 56.265 56.400 0.153 0.000 1.217 176 E CB 0.758 30.536 29.700 0.129 0.000 1.123 176 E HN 0.360 nan 8.360 nan 0.000 0.457 177 G N 1.110 109.958 108.800 0.079 0.000 2.500 177 G HA2 0.335 4.296 3.960 0.002 0.000 0.299 177 G HA3 0.335 4.296 3.960 0.002 0.000 0.299 177 G C -1.803 173.065 174.900 -0.053 0.000 1.242 177 G CA -0.445 44.639 45.100 -0.026 0.000 0.859 177 G HN 0.146 nan 8.290 nan 0.000 0.481 178 D N -2.711 117.540 120.400 -0.248 0.000 2.825 178 D HA 0.339 4.980 4.640 0.002 0.000 0.327 178 D C 1.041 176.944 176.300 -0.661 0.000 1.277 178 D CA 0.115 53.952 54.000 -0.272 0.000 0.950 178 D CB 0.381 41.111 40.800 -0.117 0.000 1.438 178 D HN 0.490 nan 8.370 nan 0.000 0.526 179 E N 0.767 120.715 120.200 -0.419 0.000 2.204 179 E HA -0.185 4.166 4.350 0.002 0.000 0.194 179 E C 1.040 177.425 176.600 -0.359 0.000 0.989 179 E CA 1.105 57.263 56.400 -0.403 0.000 0.824 179 E CB -0.256 29.439 29.700 -0.007 0.000 0.756 179 E HN 0.535 nan 8.360 nan 0.000 0.477 180 K N 0.651 120.814 120.400 -0.395 0.000 2.057 180 K HA -0.122 4.199 4.320 0.002 0.000 0.207 180 K C 1.905 178.357 176.600 -0.246 0.000 1.049 180 K CA 1.571 57.612 56.287 -0.409 0.000 0.931 180 K CB -0.069 32.166 32.500 -0.441 0.000 0.714 180 K HN 0.125 nan 8.250 nan 0.000 0.440 181 D N 0.822 121.042 120.400 -0.300 0.000 2.104 181 D HA -0.176 4.466 4.640 0.002 0.000 0.194 181 D C 1.852 177.972 176.300 -0.300 0.000 0.994 181 D CA 1.233 55.072 54.000 -0.268 0.000 0.830 181 D CB -0.110 40.520 40.800 -0.283 0.000 0.959 181 D HN 0.052 nan 8.370 nan 0.000 0.452 182 M N 0.439 119.755 119.600 -0.474 0.000 2.175 182 M HA -0.089 4.392 4.480 0.002 0.000 0.264 182 M C 2.062 178.268 176.300 -0.157 0.000 1.063 182 M CA 1.056 56.125 55.300 -0.385 0.000 1.119 182 M CB -0.482 31.762 32.600 -0.593 0.000 1.377 182 M HN 0.017 nan 8.290 nan 0.000 0.415 183 C N -0.192 119.053 119.300 -0.091 0.000 2.429 183 C HA -0.133 4.328 4.460 0.002 0.000 0.277 183 C C 3.063 178.060 174.990 0.010 0.000 1.262 183 C CA 1.740 60.775 59.018 0.028 0.000 1.733 183 C CB -1.743 26.090 27.740 0.154 0.000 2.010 183 C HN 0.703 nan 8.230 nan 0.000 0.483 184 R N 0.568 121.060 120.500 -0.015 0.000 2.091 184 R HA -0.004 4.337 4.340 0.002 0.000 0.238 184 R C 2.251 178.534 176.300 -0.028 0.000 1.136 184 R CA 2.196 58.289 56.100 -0.012 0.000 0.959 184 R CB -1.494 28.787 30.300 -0.030 0.000 0.856 184 R HN 0.660 nan 8.270 nan 0.000 0.437 185 A N 0.387 123.163 122.820 -0.073 0.000 1.902 185 A HA -0.067 4.254 4.320 0.002 0.000 0.217 185 A C 2.418 179.971 177.584 -0.050 0.000 1.181 185 A CA 1.879 53.865 52.037 -0.086 0.000 0.623 185 A CB -0.266 18.641 19.000 -0.154 0.000 0.818 185 A HN 0.475 nan 8.150 nan 0.000 0.443 186 M N -0.327 119.256 119.600 -0.028 0.000 2.132 186 M HA -0.085 4.396 4.480 0.002 0.000 0.263 186 M C 1.929 178.248 176.300 0.032 0.000 1.065 186 M CA 1.140 56.446 55.300 0.011 0.000 1.122 186 M CB -1.427 31.198 32.600 0.042 0.000 1.365 186 M HN 0.420 nan 8.290 nan 0.000 0.411 187 E N 0.742 120.962 120.200 0.035 0.000 2.058 187 E HA -0.186 4.165 4.350 0.002 0.000 0.194 187 E C 2.028 178.730 176.600 0.169 0.000 0.997 187 E CA 1.214 57.674 56.400 0.100 0.000 0.801 187 E CB -0.305 29.466 29.700 0.118 0.000 0.746 187 E HN 0.550 nan 8.360 nan 0.000 0.450 188 K N 0.441 120.898 120.400 0.094 0.000 2.026 188 K HA -0.103 4.218 4.320 0.002 0.000 0.208 188 K C 2.330 178.962 176.600 0.053 0.000 1.048 188 K CA 1.275 57.608 56.287 0.077 0.000 0.929 188 K CB -0.233 32.276 32.500 0.016 0.000 0.713 188 K HN -0.045 nan 8.250 nan 0.000 0.439 189 V N 0.589 120.511 119.914 0.014 0.000 2.295 189 V HA -0.268 3.853 4.120 0.002 0.000 0.246 189 V C 2.031 178.115 176.094 -0.017 0.000 1.049 189 V CA 1.653 63.940 62.300 -0.022 0.000 1.024 189 V CB -0.551 31.249 31.823 -0.038 0.000 0.648 189 V HN 0.267 nan 8.190 nan 0.000 0.447 190 Y N 0.294 120.497 120.300 -0.162 0.000 2.207 190 Y HA -0.244 4.307 4.550 0.002 0.000 0.287 190 Y C 2.430 178.184 175.900 -0.243 0.000 1.156 190 Y CA 2.042 59.962 58.100 -0.300 0.000 1.182 190 Y CB 0.003 38.159 38.460 -0.506 0.000 0.979 190 Y HN 0.380 nan 8.280 nan 0.000 0.521 191 H N -0.818 118.429 119.070 0.294 0.000 2.520 191 H HA 0.152 4.709 4.556 0.002 0.000 0.284 191 H C 2.112 177.517 175.328 0.127 0.000 1.037 191 H CA 0.341 56.584 56.048 0.325 0.000 1.168 191 H CB -0.034 29.878 29.762 0.250 0.000 1.497 191 H HN 0.442 nan 8.280 nan 0.000 0.547 192 I N 0.552 121.165 120.570 0.072 0.000 2.143 192 I HA -0.324 3.847 4.170 0.002 0.000 0.245 192 I C 1.459 177.435 176.117 -0.236 0.000 1.068 192 I CA 1.586 62.789 61.300 -0.161 0.000 1.326 192 I CB -0.055 37.725 38.000 -0.366 0.000 1.028 192 I HN 0.338 nan 8.210 nan 0.000 0.412 193 H N -0.103 118.990 119.070 0.038 0.000 2.487 193 H HA 0.107 4.665 4.556 0.002 0.000 0.290 193 H C 1.545 176.574 175.328 -0.499 0.000 1.081 193 H CA -0.005 55.972 56.048 -0.120 0.000 1.116 193 H CB 0.150 29.894 29.762 -0.031 0.000 1.560 193 H HN 0.321 nan 8.280 nan 0.000 0.548 194 K N 0.941 121.105 120.400 -0.393 0.000 2.113 194 K HA -0.115 4.206 4.320 0.002 0.000 0.208 194 K C 2.085 178.478 176.600 -0.344 0.000 1.047 194 K CA 1.365 57.299 56.287 -0.588 0.000 0.928 194 K CB -0.103 32.337 32.500 -0.100 0.000 0.716 194 K HN 0.322 nan 8.250 nan 0.000 0.446 195 G N 0.994 109.694 108.800 -0.166 0.000 2.509 195 G HA2 -0.220 3.741 3.960 0.002 0.000 0.218 195 G HA3 -0.220 3.741 3.960 0.002 0.000 0.218 195 G C 0.803 175.650 174.900 -0.088 0.000 1.124 195 G CA 0.863 45.908 45.100 -0.091 0.000 0.776 195 G HN 0.616 nan 8.290 nan 0.000 0.547 196 N N -0.221 118.408 118.700 -0.118 0.000 2.338 196 N HA 0.065 4.806 4.740 0.002 0.000 0.251 196 N C -0.687 174.745 175.510 -0.130 0.000 1.199 196 N CA 0.104 53.097 53.050 -0.095 0.000 0.879 196 N CB 0.457 38.907 38.487 -0.062 0.000 1.159 196 N HN -0.034 nan 8.380 nan 0.000 0.514 197 D N 0.725 120.998 120.400 -0.211 0.000 2.737 197 D HA -0.242 4.399 4.640 0.002 0.000 0.233 197 D C -0.516 175.751 176.300 -0.056 0.000 1.155 197 D CA 0.820 54.725 54.000 -0.159 0.000 0.667 197 D CB -1.900 38.889 40.800 -0.018 0.000 1.060 197 D HN 0.585 nan 8.370 nan 0.000 0.427 198 Y N -3.696 116.629 120.300 0.040 0.000 4.538 198 Y HA -0.376 4.175 4.550 0.002 0.000 0.225 198 Y C 1.922 177.788 175.900 -0.057 0.000 1.074 198 Y CA 0.776 58.886 58.100 0.017 0.000 1.942 198 Y CB -1.925 36.528 38.460 -0.011 0.000 1.618 198 Y HN 0.364 nan 8.280 nan 0.000 0.642 199 A N 0.313 123.130 122.820 -0.005 0.000 1.940 199 A HA -0.146 4.175 4.320 0.002 0.000 0.219 199 A C 1.952 179.462 177.584 -0.123 0.000 1.176 199 A CA 1.924 53.932 52.037 -0.049 0.000 0.631 199 A CB -0.469 18.499 19.000 -0.053 0.000 0.814 199 A HN 0.594 nan 8.150 nan 0.000 0.446 200 L N -0.698 120.353 121.223 -0.287 0.000 2.599 200 L HA -0.033 4.308 4.340 0.002 0.000 0.230 200 L C 1.402 178.063 176.870 -0.349 0.000 1.141 200 L CA 0.142 54.707 54.840 -0.458 0.000 0.877 200 L CB -0.419 41.089 42.059 -0.918 0.000 1.009 200 L HN 0.225 nan 8.230 nan 0.000 0.447 201 D N 1.529 121.852 120.400 -0.129 0.000 2.116 201 D HA -0.230 4.411 4.640 0.002 0.000 0.193 201 D C 2.050 178.264 176.300 -0.144 0.000 0.998 201 D CA 1.456 55.449 54.000 -0.012 0.000 0.836 201 D CB 0.002 40.801 40.800 -0.000 0.000 0.951 201 D HN 0.433 nan 8.370 nan 0.000 0.449 202 K N 0.449 120.764 120.400 -0.142 0.000 2.360 202 K HA -0.071 4.250 4.320 0.002 0.000 0.201 202 K C 1.359 177.824 176.600 -0.226 0.000 1.046 202 K CA 1.122 57.307 56.287 -0.170 0.000 0.945 202 K CB -0.013 32.434 32.500 -0.090 0.000 0.750 202 K HN 0.239 nan 8.250 nan 0.000 0.464 203 V N -1.798 118.017 119.914 -0.164 0.000 3.121 203 V HA 0.238 4.359 4.120 0.002 0.000 0.344 203 V C -0.310 175.789 176.094 0.009 0.000 1.390 203 V CA -0.711 61.575 62.300 -0.023 0.000 1.177 203 V CB 0.207 32.120 31.823 0.150 0.000 1.163 203 V HN 0.062 nan 8.190 nan 0.000 0.484 204 T N 2.356 116.765 114.554 -0.242 0.000 2.758 204 T HA 0.702 5.053 4.350 0.002 0.000 0.285 204 T C -0.936 173.537 174.700 -0.377 0.000 0.981 204 T CA 0.122 62.200 62.100 -0.037 0.000 0.965 204 T CB 0.935 69.866 68.868 0.105 0.000 0.927 204 T HN 0.270 nan 8.240 nan 0.000 0.448 205 F N 2.954 122.981 119.950 0.128 0.000 2.469 205 F HA 0.551 5.080 4.527 0.002 0.000 0.332 205 F C 0.069 175.657 175.800 -0.353 0.000 1.103 205 F CA -1.377 56.549 58.000 -0.123 0.000 0.979 205 F CB 1.216 40.142 39.000 -0.124 0.000 1.137 205 F HN 0.254 nan 8.300 nan 0.000 0.463 206 I N 3.914 124.263 120.570 -0.369 0.000 2.321 206 I HA 0.221 4.392 4.170 0.002 0.000 0.291 206 I C -0.822 174.947 176.117 -0.580 0.000 0.998 206 I CA -0.811 60.286 61.300 -0.338 0.000 1.227 206 I CB 0.375 38.266 38.000 -0.181 0.000 1.368 206 I HN 0.420 nan 8.210 nan 0.000 0.466 207 F N 8.269 128.057 119.950 -0.269 0.000 2.359 207 F HA 0.400 4.928 4.527 0.002 0.000 0.370 207 F C -2.061 173.726 175.800 -0.023 0.000 1.077 207 F CA -1.728 56.054 58.000 -0.362 0.000 1.136 207 F CB 1.249 39.582 39.000 -1.112 0.000 1.387 207 F HN 0.290 nan 8.300 nan 0.000 0.468 208 P HA 0.253 nan 4.420 nan 0.000 0.287 208 P C 0.646 178.340 177.300 0.656 0.000 1.296 208 P CA -0.312 63.015 63.100 0.378 0.000 0.811 208 P CB 1.482 33.377 31.700 0.325 0.000 1.211 209 G N -1.415 107.727 108.800 0.570 0.000 2.448 209 G HA2 -0.020 3.941 3.960 0.002 0.000 0.218 209 G HA3 -0.020 3.941 3.960 0.002 0.000 0.218 209 G C 0.574 175.532 174.900 0.097 0.000 1.135 209 G CA 0.672 46.101 45.100 0.549 0.000 0.784 209 G HN 0.574 nan 8.290 nan 0.000 0.543 210 H N -1.445 117.845 119.070 0.367 0.000 3.016 210 H HA 0.270 4.827 4.556 0.002 0.000 0.362 210 H C -1.084 174.079 175.328 -0.274 0.000 1.233 210 H CA -0.780 55.050 56.048 -0.363 0.000 1.124 210 H CB 1.933 30.927 29.762 -1.280 0.000 1.850 210 H HN 0.048 nan 8.280 nan 0.000 0.549 211 E N 1.701 121.664 120.200 -0.395 0.000 1.972 211 E HA 0.057 4.408 4.350 0.002 0.000 0.292 211 E C -0.706 175.928 176.600 0.057 0.000 1.193 211 E CA 0.191 56.570 56.400 -0.034 0.000 1.228 211 E CB -0.579 29.046 29.700 -0.124 0.000 1.167 211 E HN 0.348 nan 8.360 nan 0.000 0.479 212 Y N 0.736 121.055 120.300 0.032 0.000 2.555 212 Y HA 0.163 4.714 4.550 0.002 0.000 0.259 212 Y C 1.732 177.670 175.900 0.063 0.000 1.179 212 Y CA -0.293 57.746 58.100 -0.101 0.000 1.230 212 Y CB -0.168 38.076 38.460 -0.360 0.000 1.146 212 Y HN 0.262 nan 8.280 nan 0.000 0.526 213 T N -0.963 113.744 114.554 0.255 0.000 2.684 213 T HA -0.251 4.100 4.350 0.002 0.000 0.267 213 T C 2.286 177.094 174.700 0.179 0.000 1.036 213 T CA 1.971 64.184 62.100 0.189 0.000 1.148 213 T CB -0.283 68.561 68.868 -0.039 0.000 0.863 213 T HN 0.365 nan 8.240 nan 0.000 0.436 214 S N 0.608 116.385 115.700 0.128 0.000 2.369 214 S HA -0.155 4.316 4.470 0.002 0.000 0.225 214 S C 2.385 177.033 174.600 0.079 0.000 1.043 214 S CA 1.999 60.263 58.200 0.105 0.000 1.074 214 S CB -1.012 62.229 63.200 0.068 0.000 0.962 214 S HN 0.628 nan 8.310 nan 0.000 0.433 215 G N -0.556 108.228 108.800 -0.026 0.000 2.422 215 G HA2 -0.101 3.860 3.960 0.002 0.000 0.218 215 G HA3 -0.101 3.860 3.960 0.002 0.000 0.218 215 G C 1.256 176.134 174.900 -0.037 0.000 1.146 215 G CA 0.658 45.679 45.100 -0.131 0.000 0.769 215 G HN 0.591 nan 8.290 nan 0.000 0.547 216 F N 0.134 120.165 119.950 0.135 0.000 2.206 216 F HA 0.045 4.573 4.527 0.002 0.000 0.298 216 F C 2.884 178.873 175.800 0.316 0.000 1.090 216 F CA 0.490 58.642 58.000 0.253 0.000 1.323 216 F CB 0.035 39.184 39.000 0.248 0.000 1.028 216 F HN 0.006 nan 8.300 nan 0.000 0.492 217 M N -0.518 119.319 119.600 0.395 0.000 2.254 217 M HA -0.115 4.366 4.480 0.002 0.000 0.265 217 M C 2.132 178.572 176.300 0.233 0.000 1.066 217 M CA 1.380 56.859 55.300 0.299 0.000 1.123 217 M CB -1.499 31.260 32.600 0.265 0.000 1.388 217 M HN 0.033 nan 8.290 nan 0.000 0.425 218 T N 0.808 115.488 114.554 0.210 0.000 2.746 218 T HA -0.162 4.189 4.350 0.002 0.000 0.267 218 T C 1.536 176.356 174.700 0.200 0.000 1.039 218 T CA 1.314 63.509 62.100 0.159 0.000 1.142 218 T CB -0.480 68.456 68.868 0.114 0.000 0.866 218 T HN 0.308 nan 8.240 nan 0.000 0.444 219 F N 2.136 122.168 119.950 0.138 0.000 2.095 219 F HA -0.158 4.370 4.527 0.002 0.000 0.298 219 F C 2.539 178.447 175.800 0.181 0.000 1.104 219 F CA 1.421 59.520 58.000 0.165 0.000 1.232 219 F CB -0.603 38.548 39.000 0.252 0.000 0.987 219 F HN 0.037 nan 8.300 nan 0.000 0.475 220 S N 0.090 115.896 115.700 0.176 0.000 2.370 220 S HA -0.235 4.236 4.470 0.002 0.000 0.226 220 S C 2.007 176.633 174.600 0.043 0.000 1.033 220 S CA 1.356 59.598 58.200 0.069 0.000 1.011 220 S CB -0.555 62.763 63.200 0.197 0.000 0.852 220 S HN 0.495 nan 8.310 nan 0.000 0.457 221 E N 1.501 121.738 120.200 0.062 0.000 2.110 221 E HA -0.180 4.171 4.350 0.002 0.000 0.193 221 E C 2.373 178.997 176.600 0.041 0.000 0.988 221 E CA 1.693 58.124 56.400 0.051 0.000 0.804 221 E CB -0.206 29.522 29.700 0.047 0.000 0.745 221 E HN 0.552 nan 8.360 nan 0.000 0.458 222 K N -0.044 120.353 120.400 -0.005 0.000 2.103 222 K HA -0.020 4.301 4.320 0.002 0.000 0.204 222 K C 2.098 178.659 176.600 -0.066 0.000 1.052 222 K CA 1.617 57.889 56.287 -0.024 0.000 0.945 222 K CB -0.824 31.665 32.500 -0.018 0.000 0.722 222 K HN 0.178 nan 8.250 nan 0.000 0.443 223 T N -0.367 114.079 114.554 -0.179 0.000 3.037 223 T HA 0.243 4.594 4.350 0.002 0.000 0.251 223 T C 0.257 174.928 174.700 -0.049 0.000 1.079 223 T CA -0.567 61.408 62.100 -0.207 0.000 1.067 223 T CB -0.265 68.228 68.868 -0.625 0.000 0.948 223 T HN 0.379 nan 8.240 nan 0.000 0.496 224 F N 5.346 125.249 119.950 -0.078 0.000 2.593 224 F HA 0.118 4.646 4.527 0.002 0.000 0.393 224 F C -1.092 174.715 175.800 0.012 0.000 1.037 224 F CA -2.272 55.742 58.000 0.024 0.000 1.195 224 F CB 0.999 40.032 39.000 0.054 0.000 1.034 224 F HN -0.038 nan 8.300 nan 0.000 0.552 225 P HA -0.079 nan 4.420 nan 0.000 0.227 225 P C -0.321 176.805 177.300 -0.289 0.000 1.161 225 P CA 0.734 63.606 63.100 -0.380 0.000 0.788 225 P CB 0.217 31.639 31.700 -0.464 0.000 0.822 226 D N 0.344 120.523 120.400 -0.369 0.000 2.472 226 D HA 0.121 4.762 4.640 0.002 0.000 0.234 226 D C 1.119 177.542 176.300 0.205 0.000 1.088 226 D CA -0.460 53.507 54.000 -0.056 0.000 0.882 226 D CB 0.567 41.343 40.800 -0.041 0.000 1.037 226 D HN -0.234 nan 8.370 nan 0.000 0.520 227 R N 2.291 122.866 120.500 0.125 0.000 2.280 227 R HA 0.045 4.386 4.340 0.002 0.000 0.207 227 R C 1.373 177.742 176.300 0.115 0.000 1.043 227 R CA 0.494 56.678 56.100 0.140 0.000 1.006 227 R CB -0.026 30.323 30.300 0.081 0.000 0.885 227 R HN 0.374 nan 8.270 nan 0.000 0.467 228 A N 0.851 123.731 122.820 0.099 0.000 2.072 228 A HA -0.000 4.321 4.320 0.002 0.000 0.216 228 A C 1.301 178.941 177.584 0.094 0.000 1.156 228 A CA 0.196 52.279 52.037 0.076 0.000 0.701 228 A CB 0.035 19.065 19.000 0.051 0.000 0.816 228 A HN 0.194 nan 8.150 nan 0.000 0.458 229 S N 0.678 116.471 115.700 0.155 0.000 2.564 229 S HA 0.158 4.629 4.470 0.002 0.000 0.278 229 S C 1.018 175.674 174.600 0.093 0.000 1.333 229 S CA 0.142 58.435 58.200 0.154 0.000 1.048 229 S CB 0.546 63.913 63.200 0.278 0.000 0.900 229 S HN 0.524 nan 8.310 nan 0.000 0.505 230 D N 2.735 123.161 120.400 0.044 0.000 2.371 230 D HA -0.094 4.547 4.640 0.002 0.000 0.221 230 D C 0.708 176.998 176.300 -0.017 0.000 0.986 230 D CA 0.527 54.535 54.000 0.014 0.000 0.899 230 D CB -0.253 40.552 40.800 0.008 0.000 0.902 230 D HN 0.531 nan 8.370 nan 0.000 0.530 231 D N 0.348 120.697 120.400 -0.084 0.000 2.182 231 D HA -0.132 4.509 4.640 0.002 0.000 0.201 231 D C 2.022 178.111 176.300 -0.351 0.000 0.986 231 D CA 0.375 54.238 54.000 -0.227 0.000 0.847 231 D CB -0.203 40.347 40.800 -0.417 0.000 0.942 231 D HN 0.228 nan 8.370 nan 0.000 0.467 232 L N 1.059 122.075 121.223 -0.346 0.000 1.970 232 L HA -0.125 4.216 4.340 0.002 0.000 0.212 232 L C 2.174 178.999 176.870 -0.075 0.000 1.071 232 L CA 2.074 56.795 54.840 -0.198 0.000 0.751 232 L CB -1.063 41.001 42.059 0.009 0.000 0.889 232 L HN 0.005 nan 8.230 nan 0.000 0.432 233 A N -1.034 121.775 122.820 -0.019 0.000 1.917 233 A HA -0.314 4.007 4.320 0.002 0.000 0.219 233 A C 2.300 179.893 177.584 0.015 0.000 1.182 233 A CA 2.165 54.205 52.037 0.004 0.000 0.633 233 A CB -1.278 17.736 19.000 0.023 0.000 0.819 233 A HN 0.587 nan 8.150 nan 0.000 0.448 234 F N 0.556 120.437 119.950 -0.115 0.000 2.075 234 F HA -0.151 4.377 4.527 0.002 0.000 0.297 234 F C 1.988 177.724 175.800 -0.107 0.000 1.113 234 F CA 1.708 59.641 58.000 -0.112 0.000 1.218 234 F CB -0.399 38.526 39.000 -0.125 0.000 0.984 234 F HN 0.184 nan 8.300 nan 0.000 0.472 235 I N 0.326 120.784 120.570 -0.188 0.000 2.194 235 I HA -0.401 3.770 4.170 0.002 0.000 0.246 235 I C 2.438 178.442 176.117 -0.188 0.000 1.093 235 I CA 1.841 63.013 61.300 -0.215 0.000 1.355 235 I CB -0.667 37.264 38.000 -0.114 0.000 1.046 235 I HN 0.320 nan 8.210 nan 0.000 0.413 236 Q N 0.276 119.997 119.800 -0.132 0.000 2.050 236 Q HA -0.179 4.162 4.340 0.002 0.000 0.202 236 Q C 2.479 178.401 176.000 -0.130 0.000 0.980 236 Q CA 1.792 57.541 55.803 -0.090 0.000 0.840 236 Q CB -0.295 28.413 28.738 -0.049 0.000 0.898 236 Q HN 0.604 nan 8.270 nan 0.000 0.424 237 A N 0.720 123.433 122.820 -0.179 0.000 1.898 237 A HA -0.208 4.113 4.320 0.002 0.000 0.216 237 A C 2.063 179.460 177.584 -0.312 0.000 1.181 237 A CA 1.154 53.071 52.037 -0.200 0.000 0.620 237 A CB -0.363 18.534 19.000 -0.171 0.000 0.819 237 A HN 0.241 nan 8.150 nan 0.000 0.442 238 Q N -0.642 118.864 119.800 -0.490 0.000 2.084 238 Q HA -0.190 4.151 4.340 0.002 0.000 0.202 238 Q C 2.265 177.987 176.000 -0.463 0.000 0.978 238 Q CA 1.714 57.126 55.803 -0.651 0.000 0.844 238 Q CB -0.382 27.908 28.738 -0.747 0.000 0.898 238 Q HN 0.772 nan 8.270 nan 0.000 0.426 239 R N 0.326 120.724 120.500 -0.171 0.000 2.073 239 R HA -0.116 4.225 4.340 0.002 0.000 0.234 239 R C 2.123 178.426 176.300 0.005 0.000 1.134 239 R CA 1.396 57.514 56.100 0.031 0.000 0.952 239 R CB -0.179 30.145 30.300 0.041 0.000 0.850 239 R HN 0.208 nan 8.270 nan 0.000 0.433 240 A N 1.033 123.812 122.820 -0.067 0.000 1.930 240 A HA -0.166 4.155 4.320 0.002 0.000 0.217 240 A C 2.075 179.620 177.584 -0.064 0.000 1.175 240 A CA 1.479 53.488 52.037 -0.046 0.000 0.627 240 A CB -0.438 18.527 19.000 -0.057 0.000 0.815 240 A HN 0.396 nan 8.150 nan 0.000 0.443 241 K N -1.472 118.826 120.400 -0.170 0.000 2.026 241 K HA -0.183 4.138 4.320 0.002 0.000 0.208 241 K C 1.817 178.360 176.600 -0.095 0.000 1.048 241 K CA 1.726 57.893 56.287 -0.200 0.000 0.929 241 K CB -0.354 31.922 32.500 -0.373 0.000 0.713 241 K HN 0.469 nan 8.250 nan 0.000 0.439 242 Y N 0.446 120.743 120.300 -0.004 0.000 2.181 242 Y HA -0.118 4.433 4.550 0.002 0.000 0.288 242 Y C 2.395 178.318 175.900 0.039 0.000 1.146 242 Y CA 0.987 59.104 58.100 0.028 0.000 1.164 242 Y CB -0.915 37.573 38.460 0.046 0.000 0.982 242 Y HN 0.185 nan 8.280 nan 0.000 0.515 243 A N -0.064 122.867 122.820 0.185 0.000 1.972 243 A HA -0.072 4.249 4.320 0.002 0.000 0.219 243 A C 2.450 180.082 177.584 0.080 0.000 1.169 243 A CA 1.733 53.840 52.037 0.116 0.000 0.635 243 A CB -1.078 17.972 19.000 0.083 0.000 0.810 243 A HN 0.384 nan 8.150 nan 0.000 0.446 244 A N -0.331 122.523 122.820 0.058 0.000 1.968 244 A HA 0.293 4.614 4.320 0.002 0.000 0.217 244 A C 2.436 180.049 177.584 0.049 0.000 1.169 244 A CA 1.625 53.684 52.037 0.037 0.000 0.638 244 A CB -0.810 18.197 19.000 0.012 0.000 0.812 244 A HN 0.920 nan 8.150 nan 0.000 0.446 245 A N -0.310 122.555 122.820 0.074 0.000 1.858 245 A HA -0.034 4.287 4.320 0.002 0.000 0.216 245 A C 2.190 179.827 177.584 0.088 0.000 1.190 245 A CA 1.837 53.926 52.037 0.085 0.000 0.617 245 A CB -1.020 18.058 19.000 0.130 0.000 0.827 245 A HN 0.391 nan 8.150 nan 0.000 0.443 246 V N 0.442 120.422 119.914 0.109 0.000 2.407 246 V HA -0.249 3.872 4.120 0.002 0.000 0.248 246 V C 3.175 179.310 176.094 0.067 0.000 1.055 246 V CA 2.665 65.025 62.300 0.099 0.000 1.049 246 V CB -1.303 30.585 31.823 0.109 0.000 0.662 246 V HN 0.759 nan 8.190 nan 0.000 0.455 247 K N -0.777 119.657 120.400 0.057 0.000 2.103 247 K HA -0.257 4.064 4.320 0.002 0.000 0.207 247 K C 2.180 178.798 176.600 0.029 0.000 1.048 247 K CA 2.223 58.533 56.287 0.038 0.000 0.930 247 K CB -1.281 31.238 32.500 0.032 0.000 0.716 247 K HN 0.495 nan 8.250 nan 0.000 0.444 248 T N -1.790 112.782 114.554 0.030 0.000 3.107 248 T HA 0.360 4.711 4.350 0.002 0.000 0.249 248 T C 1.367 176.076 174.700 0.015 0.000 1.096 248 T CA 1.345 63.455 62.100 0.017 0.000 1.012 248 T CB -0.513 68.361 68.868 0.011 0.000 0.977 248 T HN 1.187 nan 8.240 nan 0.000 0.527 249 G N 1.060 109.877 108.800 0.030 0.000 2.176 249 G HA2 -0.161 3.800 3.960 0.002 0.000 0.232 249 G HA3 -0.161 3.800 3.960 0.002 0.000 0.232 249 G C -0.325 174.604 174.900 0.047 0.000 0.986 249 G CA -0.026 45.093 45.100 0.032 0.000 0.643 249 G HN 0.540 nan 8.290 nan 0.000 0.522 250 D N 1.751 122.183 120.400 0.052 0.000 2.304 250 D HA 0.491 5.132 4.640 0.002 0.000 0.247 250 D C -2.146 174.224 176.300 0.117 0.000 1.089 250 D CA -1.244 52.792 54.000 0.061 0.000 0.910 250 D CB 1.131 41.957 40.800 0.042 0.000 1.199 250 D HN 0.081 nan 8.370 nan 0.000 0.426 251 P HA 0.004 nan 4.420 nan 0.000 0.268 251 P C 0.761 178.146 177.300 0.141 0.000 1.205 251 P CA -0.065 63.144 63.100 0.183 0.000 0.771 251 P CB 0.559 32.269 31.700 0.017 0.000 0.858 252 S N 1.239 117.044 115.700 0.175 0.000 2.447 252 S HA -0.033 4.438 4.470 0.002 0.000 0.233 252 S C 0.901 175.518 174.600 0.028 0.000 1.006 252 S CA 0.520 58.795 58.200 0.125 0.000 0.957 252 S CB -1.039 62.148 63.200 -0.022 0.000 0.773 252 S HN 0.415 nan 8.310 nan 0.000 0.507 253 V N -0.350 119.531 119.914 -0.055 0.000 2.863 253 V HA 0.716 4.837 4.120 0.002 0.000 0.307 253 V C -2.647 173.383 176.094 -0.107 0.000 1.061 253 V CA -2.544 59.677 62.300 -0.132 0.000 1.024 253 V CB 0.938 32.622 31.823 -0.231 0.000 1.049 253 V HN 0.138 nan 8.190 nan 0.000 0.471 254 P HA 0.428 nan 4.420 nan 0.000 0.285 254 P C -0.579 176.715 177.300 -0.010 0.000 1.269 254 P CA -0.310 62.604 63.100 -0.310 0.000 0.844 254 P CB 1.707 32.933 31.700 -0.790 0.000 1.094 255 S N 0.256 115.962 115.700 0.010 0.000 2.713 255 S HA 0.568 5.039 4.470 0.002 0.000 0.283 255 S C 0.402 175.017 174.600 0.025 0.000 1.161 255 S CA -0.564 57.715 58.200 0.131 0.000 0.999 255 S CB 0.441 63.718 63.200 0.128 0.000 1.039 255 S HN 0.616 nan 8.310 nan 0.000 0.548 256 S N 0.416 116.061 115.700 -0.092 0.000 2.672 256 S HA 0.385 4.856 4.470 0.002 0.000 0.276 256 S C 0.797 175.241 174.600 -0.259 0.000 1.207 256 S CA -0.813 57.099 58.200 -0.480 0.000 1.002 256 S CB 0.697 63.505 63.200 -0.653 0.000 0.998 256 S HN 0.715 nan 8.310 nan 0.000 0.542 257 L N 1.819 122.875 121.223 -0.278 0.000 2.093 257 L HA 0.128 4.469 4.340 0.002 0.000 0.208 257 L C 2.588 179.354 176.870 -0.174 0.000 1.085 257 L CA 2.247 56.981 54.840 -0.176 0.000 0.755 257 L CB -1.669 40.312 42.059 -0.129 0.000 0.904 257 L HN 0.958 nan 8.230 nan 0.000 0.435 258 A N -0.601 122.109 122.820 -0.183 0.000 1.883 258 A HA -0.264 4.058 4.320 0.002 0.000 0.217 258 A C 2.164 179.669 177.584 -0.132 0.000 1.186 258 A CA 2.028 53.962 52.037 -0.172 0.000 0.624 258 A CB -0.640 18.264 19.000 -0.159 0.000 0.822 258 A HN 0.612 nan 8.150 nan 0.000 0.444 259 E N -0.621 119.547 120.200 -0.053 0.000 2.051 259 E HA -0.178 4.173 4.350 0.002 0.000 0.192 259 E C 2.022 178.695 176.600 0.123 0.000 0.991 259 E CA 1.075 57.544 56.400 0.115 0.000 0.799 259 E CB -0.160 29.681 29.700 0.235 0.000 0.748 259 E HN 0.494 nan 8.360 nan 0.000 0.449 260 E N 1.057 121.278 120.200 0.035 0.000 2.160 260 E HA -0.163 4.188 4.350 0.002 0.000 0.195 260 E C 1.735 178.333 176.600 -0.004 0.000 0.991 260 E CA 0.944 57.364 56.400 0.032 0.000 0.810 260 E CB -0.083 29.606 29.700 -0.018 0.000 0.742 260 E HN 0.211 nan 8.360 nan 0.000 0.466 261 K N 0.231 120.579 120.400 -0.086 0.000 2.442 261 K HA -0.051 4.270 4.320 0.002 0.000 0.198 261 K C 2.062 178.614 176.600 -0.081 0.000 1.042 261 K CA 0.612 56.821 56.287 -0.131 0.000 0.958 261 K CB 0.137 32.456 32.500 -0.303 0.000 0.766 261 K HN 0.027 nan 8.250 nan 0.000 0.474 262 R N 0.186 120.663 120.500 -0.038 0.000 2.103 262 R HA -0.033 4.309 4.340 0.002 0.000 0.212 262 R C 2.213 178.558 176.300 0.074 0.000 1.107 262 R CA 0.775 56.865 56.100 -0.016 0.000 1.025 262 R CB 0.077 30.302 30.300 -0.126 0.000 0.929 262 R HN 0.257 nan 8.270 nan 0.000 0.456 263 Q N 0.262 120.162 119.800 0.167 0.000 2.384 263 Q HA 0.078 4.419 4.340 0.002 0.000 0.207 263 Q C 0.160 176.248 176.000 0.148 0.000 0.904 263 Q CA 0.269 56.171 55.803 0.164 0.000 0.933 263 Q CB 0.241 29.097 28.738 0.197 0.000 1.077 263 Q HN -0.033 nan 8.270 nan 0.000 0.522 264 N N 1.517 120.284 118.700 0.111 0.000 2.527 264 N HA 0.178 4.919 4.740 0.002 0.000 0.236 264 N C 0.474 176.025 175.510 0.068 0.000 0.999 264 N CA -0.148 52.991 53.050 0.147 0.000 0.935 264 N CB 1.000 39.568 38.487 0.134 0.000 1.132 264 N HN 0.253 nan 8.380 nan 0.000 0.511 265 L N 2.258 123.519 121.223 0.063 0.000 2.201 265 L HA -0.093 4.248 4.340 0.002 0.000 0.212 265 L C 1.289 178.113 176.870 -0.077 0.000 1.105 265 L CA 1.059 55.850 54.840 -0.081 0.000 0.775 265 L CB -0.337 41.747 42.059 0.042 0.000 0.913 265 L HN 0.418 nan 8.230 nan 0.000 0.440 266 F N -0.312 119.741 119.950 0.172 0.000 2.128 266 F HA -0.206 4.322 4.527 0.002 0.000 0.295 266 F C 2.326 178.169 175.800 0.072 0.000 1.100 266 F CA 0.859 58.952 58.000 0.155 0.000 1.260 266 F CB -0.598 38.470 39.000 0.114 0.000 1.009 266 F HN -0.048 nan 8.300 nan 0.000 0.476 267 L N 0.775 122.131 121.223 0.222 0.000 2.079 267 L HA -0.144 4.197 4.340 0.002 0.000 0.210 267 L C 2.211 179.124 176.870 0.072 0.000 1.081 267 L CA 1.733 56.650 54.840 0.129 0.000 0.752 267 L CB -0.596 41.524 42.059 0.102 0.000 0.896 267 L HN 0.006 nan 8.230 nan 0.000 0.433 268 R N -1.234 119.220 120.500 -0.077 0.000 2.328 268 R HA -0.040 4.301 4.340 0.002 0.000 0.207 268 R C 1.968 178.204 176.300 -0.107 0.000 1.056 268 R CA 0.842 56.769 56.100 -0.288 0.000 1.016 268 R CB -0.338 29.344 30.300 -1.031 0.000 0.872 268 R HN 0.313 nan 8.270 nan 0.000 0.471 269 V N 0.750 120.702 119.914 0.064 0.000 2.688 269 V HA -0.230 3.891 4.120 0.002 0.000 0.256 269 V C 2.158 178.242 176.094 -0.017 0.000 1.084 269 V CA 1.885 64.270 62.300 0.142 0.000 1.103 269 V CB -0.509 31.417 31.823 0.173 0.000 0.688 269 V HN 0.362 nan 8.190 nan 0.000 0.480 270 A N -0.614 122.096 122.820 -0.183 0.000 2.238 270 A HA -0.016 4.305 4.320 0.002 0.000 0.208 270 A C 1.035 178.233 177.584 -0.644 0.000 1.177 270 A CA 0.472 52.275 52.037 -0.391 0.000 0.804 270 A CB -0.256 18.459 19.000 -0.474 0.000 0.823 270 A HN 0.490 nan 8.150 nan 0.000 0.482 271 D N -0.517 119.585 120.400 -0.496 0.000 2.373 271 D HA 0.354 4.995 4.640 0.002 0.000 0.227 271 D C -2.028 174.243 176.300 -0.049 0.000 1.091 271 D CA -2.290 51.536 54.000 -0.291 0.000 0.840 271 D CB 1.473 42.194 40.800 -0.131 0.000 1.060 271 D HN -0.054 nan 8.370 nan 0.000 0.502 272 P HA -0.093 nan 4.420 nan 0.000 0.219 272 P C 0.881 178.182 177.300 0.001 0.000 1.146 272 P CA 1.043 64.131 63.100 -0.019 0.000 0.808 272 P CB 0.304 31.990 31.700 -0.024 0.000 0.779 273 A N -1.497 121.340 122.820 0.029 0.000 1.929 273 A HA -0.148 4.173 4.320 0.002 0.000 0.216 273 A C 2.026 179.637 177.584 0.045 0.000 1.176 273 A CA 0.985 53.040 52.037 0.031 0.000 0.628 273 A CB -1.657 17.373 19.000 0.050 0.000 0.816 273 A HN 0.145 nan 8.150 nan 0.000 0.444 274 F N 0.691 120.610 119.950 -0.050 0.000 2.146 274 F HA -0.113 4.415 4.527 0.002 0.000 0.298 274 F C 2.208 177.962 175.800 -0.077 0.000 1.096 274 F CA 1.702 59.668 58.000 -0.056 0.000 1.275 274 F CB -0.271 38.713 39.000 -0.027 0.000 1.008 274 F HN 0.021 nan 8.300 nan 0.000 0.480 275 V N 0.706 120.611 119.914 -0.016 0.000 2.282 275 V HA -0.367 3.754 4.120 0.002 0.000 0.249 275 V C 2.753 178.733 176.094 -0.191 0.000 1.057 275 V CA 2.000 64.232 62.300 -0.113 0.000 1.032 275 V CB -1.685 30.116 31.823 -0.037 0.000 0.645 275 V HN 0.481 nan 8.190 nan 0.000 0.447 276 A N -0.206 122.530 122.820 -0.140 0.000 1.902 276 A HA -0.250 4.071 4.320 0.002 0.000 0.217 276 A C 2.231 179.698 177.584 -0.195 0.000 1.181 276 A CA 2.210 54.164 52.037 -0.139 0.000 0.623 276 A CB -0.484 18.462 19.000 -0.089 0.000 0.818 276 A HN 0.480 nan 8.150 nan 0.000 0.443 277 K N -0.806 119.445 120.400 -0.248 0.000 2.057 277 K HA -0.061 4.260 4.320 0.002 0.000 0.207 277 K C 1.929 178.286 176.600 -0.405 0.000 1.049 277 K CA 1.591 57.697 56.287 -0.301 0.000 0.931 277 K CB -0.299 32.018 32.500 -0.306 0.000 0.714 277 K HN 0.310 nan 8.250 nan 0.000 0.440 278 M N 0.479 119.738 119.600 -0.568 0.000 2.159 278 M HA -0.095 4.386 4.480 0.002 0.000 0.263 278 M C 0.595 176.666 176.300 -0.382 0.000 1.063 278 M CA 1.113 56.087 55.300 -0.544 0.000 1.110 278 M CB -1.355 30.873 32.600 -0.620 0.000 1.374 278 M HN 0.356 nan 8.290 nan 0.000 0.411 279 N N 1.261 119.779 118.700 -0.303 0.000 2.740 279 N HA -0.166 4.575 4.740 0.002 0.000 0.248 279 N C -0.485 174.879 175.510 -0.242 0.000 1.062 279 N CA 0.446 53.360 53.050 -0.226 0.000 0.704 279 N CB -0.621 37.752 38.487 -0.191 0.000 0.968 279 N HN 0.394 nan 8.380 nan 0.000 0.547 280 Q N -0.278 119.361 119.800 -0.268 0.000 2.155 280 Q HA 0.434 4.775 4.340 0.002 0.000 0.273 280 Q C 1.056 176.973 176.000 -0.137 0.000 0.857 280 Q CA 0.380 56.010 55.803 -0.289 0.000 1.116 280 Q CB 0.452 28.854 28.738 -0.560 0.000 1.209 280 Q HN 0.641 nan 8.270 nan 0.000 0.460 281 G N 2.309 111.048 108.800 -0.102 0.000 2.582 281 G HA2 -0.235 3.726 3.960 0.002 0.000 0.222 281 G HA3 -0.235 3.726 3.960 0.002 0.000 0.222 281 G C -0.276 174.595 174.900 -0.049 0.000 1.311 281 G CA -0.446 44.624 45.100 -0.050 0.000 0.915 281 G HN 0.428 nan 8.290 nan 0.000 0.528 282 N N 0.274 118.957 118.700 -0.029 0.000 2.294 282 N HA 0.600 5.342 4.740 0.002 0.000 0.248 282 N C 1.819 177.307 175.510 -0.035 0.000 1.300 282 N CA 1.146 54.166 53.050 -0.051 0.000 0.925 282 N CB 0.110 38.555 38.487 -0.070 0.000 1.188 282 N HN 1.758 nan 8.380 nan 0.000 0.512 283 A N -0.430 122.342 122.820 -0.080 0.000 1.917 283 A HA -0.258 4.064 4.320 0.002 0.000 0.219 283 A C 1.970 179.600 177.584 0.077 0.000 1.182 283 A CA 1.838 53.857 52.037 -0.029 0.000 0.633 283 A CB -1.563 17.386 19.000 -0.086 0.000 0.819 283 A HN 0.843 nan 8.150 nan 0.000 0.448 284 H N -0.952 118.144 119.070 0.043 0.000 2.321 284 H HA 0.003 4.560 4.556 0.002 0.000 0.300 284 H C 2.562 177.944 175.328 0.090 0.000 1.087 284 H CA 0.796 56.877 56.048 0.054 0.000 1.319 284 H CB -0.035 29.746 29.762 0.032 0.000 1.379 284 H HN 0.573 nan 8.280 nan 0.000 0.501 285 A N 1.032 123.970 122.820 0.196 0.000 1.902 285 A HA -0.164 4.157 4.320 0.002 0.000 0.217 285 A C 2.275 179.973 177.584 0.190 0.000 1.181 285 A CA 1.453 53.587 52.037 0.161 0.000 0.623 285 A CB -0.590 18.467 19.000 0.095 0.000 0.818 285 A HN 0.335 nan 8.150 nan 0.000 0.443 286 L N -1.351 119.964 121.223 0.154 0.000 2.056 286 L HA -0.071 4.270 4.340 0.002 0.000 0.207 286 L C 2.362 179.412 176.870 0.301 0.000 1.078 286 L CA 2.536 57.482 54.840 0.177 0.000 0.749 286 L CB -0.538 41.573 42.059 0.087 0.000 0.901 286 L HN 0.412 nan 8.230 nan 0.000 0.433 287 M N -1.133 118.640 119.600 0.288 0.000 2.108 287 M HA -0.219 4.262 4.480 0.002 0.000 0.261 287 M C 2.039 178.591 176.300 0.419 0.000 1.066 287 M CA 1.922 57.439 55.300 0.361 0.000 1.107 287 M CB -0.374 32.407 32.600 0.301 0.000 1.356 287 M HN 0.252 nan 8.290 nan 0.000 0.406 288 M N -1.390 118.422 119.600 0.354 0.000 2.132 288 M HA -0.166 4.315 4.480 0.002 0.000 0.263 288 M C 2.256 178.765 176.300 0.349 0.000 1.065 288 M CA 1.593 57.106 55.300 0.356 0.000 1.122 288 M CB -1.504 31.259 32.600 0.271 0.000 1.365 288 M HN 0.486 nan 8.290 nan 0.000 0.411 289 Y N 1.064 121.491 120.300 0.212 0.000 2.114 289 Y HA -0.262 4.289 4.550 0.002 0.000 0.282 289 Y C 2.062 178.103 175.900 0.235 0.000 1.165 289 Y CA 1.942 60.149 58.100 0.179 0.000 1.148 289 Y CB -0.413 38.120 38.460 0.121 0.000 0.972 289 Y HN 0.141 nan 8.280 nan 0.000 0.504 290 L N -1.466 119.977 121.223 0.367 0.000 2.093 290 L HA -0.204 4.137 4.340 0.002 0.000 0.208 290 L C 2.271 179.357 176.870 0.360 0.000 1.085 290 L CA 1.398 56.444 54.840 0.344 0.000 0.755 290 L CB -0.851 41.364 42.059 0.261 0.000 0.904 290 L HN 0.275 nan 8.230 nan 0.000 0.435 291 Y N 1.331 121.805 120.300 0.291 0.000 2.181 291 Y HA -0.226 4.325 4.550 0.002 0.000 0.288 291 Y C 2.376 178.260 175.900 -0.027 0.000 1.146 291 Y CA 1.570 59.747 58.100 0.128 0.000 1.164 291 Y CB -0.185 38.294 38.460 0.032 0.000 0.982 291 Y HN 0.205 nan 8.280 nan 0.000 0.515 292 N N 0.299 119.014 118.700 0.025 0.000 2.457 292 N HA 0.077 4.818 4.740 0.002 0.000 0.180 292 N C 0.481 175.901 175.510 -0.149 0.000 1.050 292 N CA 0.810 53.793 53.050 -0.111 0.000 0.906 292 N CB -0.323 38.156 38.487 -0.012 0.000 0.968 292 N HN 0.350 nan 8.380 nan 0.000 0.445 293 A N 0.000 122.738 122.820 -0.136 0.000 2.254 293 A HA 0.000 4.321 4.320 0.002 0.000 0.244 293 A CA 0.000 51.999 52.037 -0.063 0.000 0.836 293 A CB 0.000 18.966 19.000 -0.057 0.000 0.831 293 A HN 0.000 nan 8.150 nan 0.000 0.486