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 1oj4_1_B DATA FIRST_RESID 2 DATA SEQUENCE RTQWPSPAKL NLFLYITGQR ADGYHTLQTL FQFLDYGDTI SIELRDDGDI DATA SEQUENCE RLLTPVEGVE HEDNLIVRAA RLLXKTAADS GRLPTGSGAN ISIDKRLPXG DATA SEQUENCE GGLGGGSSNA ATVLVALNHL WQCGLSXDEL AEXGLTLGAD VPVFVRGHAA DATA SEQUENCE FAEGVGEILT PVDPPEKWYL VAHPGVSIPT PVIFKDPELP RNTPKRSIET DATA SEQUENCE LLKCEFSNDC EVIARKRFRE VDAVLSWLLE YAPSRLTGTG ACVFAEFDTE DATA SEQUENCE SEARQVLEQA PEWLNGFVAK GVNLSPLHRA XL 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.313 176.300 0.022 0.000 0.893 2 R CA 0.000 56.120 56.100 0.034 0.000 0.921 2 R CB 0.000 30.312 30.300 0.020 0.000 0.687 3 T N -0.736 113.860 114.554 0.070 0.000 2.918 3 T HA 0.613 4.963 4.350 -0.000 0.000 0.286 3 T C -0.416 174.268 174.700 -0.027 0.000 1.026 3 T CA -1.013 61.081 62.100 -0.011 0.000 1.031 3 T CB 1.998 70.919 68.868 0.088 0.000 1.046 3 T HN 0.352 nan 8.240 nan 0.000 0.479 4 Q N 1.023 120.643 119.800 -0.299 0.000 2.337 4 Q HA 0.461 4.800 4.340 -0.000 0.000 0.266 4 Q C -1.682 174.032 176.000 -0.478 0.000 1.023 4 Q CA -0.655 55.028 55.803 -0.200 0.000 0.829 4 Q CB 2.175 30.822 28.738 -0.153 0.000 1.306 4 Q HN 0.732 nan 8.270 nan 0.000 0.449 5 W N 2.490 123.723 121.300 -0.112 0.000 2.883 5 W HA 0.412 5.072 4.660 -0.000 0.000 0.335 5 W C -2.422 174.017 176.519 -0.133 0.000 1.083 5 W CA -2.002 55.266 57.345 -0.129 0.000 1.233 5 W CB 0.878 30.252 29.460 -0.144 0.000 1.412 5 W HN 0.423 nan 8.180 nan 0.000 0.490 6 P HA 0.168 nan 4.420 nan 0.000 0.275 6 P C -0.258 177.027 177.300 -0.026 0.000 1.228 6 P CA -0.173 62.915 63.100 -0.019 0.000 0.786 6 P CB 1.307 32.980 31.700 -0.045 0.000 0.927 7 S N 2.560 118.213 115.700 -0.078 0.000 2.279 7 S HA 0.390 4.860 4.470 -0.000 0.000 0.176 7 S C -2.679 171.846 174.600 -0.124 0.000 1.554 7 S CA -1.717 56.404 58.200 -0.132 0.000 1.242 7 S CB 0.085 63.191 63.200 -0.155 0.000 1.163 7 S HN 0.226 nan 8.310 nan 0.000 0.449 8 P HA 0.365 nan 4.420 nan 0.000 0.274 8 P C -0.246 177.170 177.300 0.194 0.000 1.237 8 P CA -0.338 62.806 63.100 0.074 0.000 0.793 8 P CB 0.778 32.549 31.700 0.118 0.000 0.977 9 A N 1.861 124.843 122.820 0.270 0.000 2.259 9 A HA 0.531 4.851 4.320 -0.000 0.000 0.278 9 A C 0.319 178.192 177.584 0.481 0.000 1.107 9 A CA -0.022 52.220 52.037 0.342 0.000 0.828 9 A CB 0.157 19.351 19.000 0.324 0.000 1.111 9 A HN 0.649 nan 8.150 nan 0.000 0.498 10 K N 0.194 120.837 120.400 0.405 0.000 2.443 10 K HA 0.683 5.003 4.320 -0.000 0.000 0.251 10 K C -2.024 174.585 176.600 0.014 0.000 0.972 10 K CA -0.390 56.002 56.287 0.176 0.000 0.833 10 K CB 1.103 33.636 32.500 0.054 0.000 1.317 10 K HN 0.571 nan 8.250 nan 0.000 0.441 11 L N 2.010 123.120 121.223 -0.188 0.000 2.362 11 L HA 0.406 4.745 4.340 -0.000 0.000 0.271 11 L C -0.624 176.050 176.870 -0.327 0.000 1.002 11 L CA -1.141 53.486 54.840 -0.355 0.000 0.818 11 L CB 1.918 43.465 42.059 -0.853 0.000 1.298 11 L HN 0.636 nan 8.230 nan 0.000 0.420 12 N N 2.977 121.515 118.700 -0.270 0.000 2.439 12 N HA 0.229 4.969 4.740 -0.000 0.000 0.243 12 N C 0.999 176.327 175.510 -0.304 0.000 1.088 12 N CA -0.293 52.522 53.050 -0.393 0.000 0.940 12 N CB 0.951 39.228 38.487 -0.350 0.000 1.180 12 N HN 0.543 nan 8.380 nan 0.000 0.505 13 L N 1.166 122.139 121.223 -0.416 0.000 2.131 13 L HA -0.032 4.308 4.340 -0.000 0.000 0.210 13 L C 0.119 176.954 176.870 -0.058 0.000 1.092 13 L CA 1.063 55.809 54.840 -0.157 0.000 0.759 13 L CB -0.406 41.568 42.059 -0.141 0.000 0.903 13 L HN 0.523 nan 8.230 nan 0.000 0.435 14 F N -1.652 118.058 119.950 -0.400 0.000 2.645 14 F HA 0.733 5.260 4.527 -0.000 0.000 0.310 14 F C -1.265 174.147 175.800 -0.647 0.000 1.102 14 F CA -2.090 55.586 58.000 -0.540 0.000 0.952 14 F CB 1.432 39.997 39.000 -0.725 0.000 1.326 14 F HN -0.327 nan 8.300 nan 0.000 0.456 15 L N 3.107 124.029 121.223 -0.502 0.000 2.661 15 L HA 0.544 4.884 4.340 -0.000 0.000 0.263 15 L C -2.356 174.162 176.870 -0.586 0.000 0.956 15 L CA -0.918 53.653 54.840 -0.448 0.000 0.918 15 L CB 1.312 43.198 42.059 -0.288 0.000 1.280 15 L HN 0.695 nan 8.230 nan 0.000 0.416 16 Y N 5.111 125.444 120.300 0.055 0.000 2.393 16 Y HA 0.653 5.203 4.550 -0.000 0.000 0.341 16 Y C 0.051 175.980 175.900 0.048 0.000 0.988 16 Y CA -0.882 57.235 58.100 0.028 0.000 1.078 16 Y CB 2.059 40.520 38.460 0.001 0.000 1.203 16 Y HN 0.380 nan 8.280 nan 0.000 0.453 17 I N 2.780 123.475 120.570 0.209 0.000 2.307 17 I HA 0.139 4.309 4.170 -0.000 0.000 0.289 17 I C 0.824 177.049 176.117 0.181 0.000 1.021 17 I CA -0.153 61.266 61.300 0.198 0.000 1.224 17 I CB 1.379 39.496 38.000 0.196 0.000 1.376 17 I HN 0.811 nan 8.210 nan 0.000 0.470 18 T N 1.141 115.793 114.554 0.162 0.000 3.065 18 T HA 0.450 4.800 4.350 -0.000 0.000 0.252 18 T C 0.740 175.502 174.700 0.104 0.000 1.099 18 T CA 0.167 62.338 62.100 0.119 0.000 1.063 18 T CB 0.376 69.305 68.868 0.102 0.000 0.948 18 T HN 0.775 nan 8.240 nan 0.000 0.506 19 G N -0.267 108.609 108.800 0.128 0.000 2.315 19 G HA2 0.444 4.404 3.960 -0.000 0.000 0.294 19 G HA3 0.444 4.404 3.960 -0.000 0.000 0.294 19 G C -2.361 172.573 174.900 0.058 0.000 1.300 19 G CA -0.952 44.202 45.100 0.089 0.000 0.843 19 G HN 0.354 nan 8.290 nan 0.000 0.527 20 Q N -0.215 119.562 119.800 -0.038 0.000 2.337 20 Q HA 0.614 4.954 4.340 -0.000 0.000 0.270 20 Q C -0.086 175.838 176.000 -0.126 0.000 1.043 20 Q CA -0.764 54.911 55.803 -0.214 0.000 0.794 20 Q CB 1.735 30.259 28.738 -0.357 0.000 1.281 20 Q HN 0.555 nan 8.270 nan 0.000 0.446 21 R N 1.028 121.457 120.500 -0.118 0.000 2.560 21 R HA 0.339 4.679 4.340 -0.000 0.000 0.270 21 R C 0.872 177.142 176.300 -0.050 0.000 1.074 21 R CA 0.449 56.518 56.100 -0.052 0.000 1.140 21 R CB 0.532 30.820 30.300 -0.019 0.000 1.073 21 R HN 0.805 nan 8.270 nan 0.000 0.527 22 A N 1.468 124.272 122.820 -0.026 0.000 2.125 22 A HA -0.167 4.153 4.320 -0.000 0.000 0.219 22 A C 1.147 178.728 177.584 -0.004 0.000 1.156 22 A CA 1.725 53.752 52.037 -0.017 0.000 0.671 22 A CB -0.436 18.558 19.000 -0.010 0.000 0.794 22 A HN 0.857 nan 8.150 nan 0.000 0.459 23 D N -2.298 118.107 120.400 0.009 0.000 2.328 23 D HA 0.267 4.907 4.640 -0.000 0.000 0.226 23 D C 1.178 177.535 176.300 0.095 0.000 1.066 23 D CA 0.958 54.984 54.000 0.042 0.000 0.861 23 D CB -0.417 40.399 40.800 0.028 0.000 0.912 23 D HN 0.676 nan 8.370 nan 0.000 0.521 24 G N -0.539 108.281 108.800 0.033 0.000 2.258 24 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.233 24 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.233 24 G C -0.040 174.803 174.900 -0.096 0.000 1.006 24 G CA -0.027 45.062 45.100 -0.018 0.000 0.620 24 G HN 0.334 nan 8.290 nan 0.000 0.511 25 Y N 1.552 121.754 120.300 -0.163 0.000 2.379 25 Y HA 0.564 5.114 4.550 -0.000 0.000 0.337 25 Y C 1.179 176.910 175.900 -0.282 0.000 1.238 25 Y CA 0.082 58.070 58.100 -0.186 0.000 1.405 25 Y CB 0.518 38.901 38.460 -0.129 0.000 1.310 25 Y HN 0.318 nan 8.280 nan 0.000 0.569 26 H N -0.810 118.147 119.070 -0.188 0.000 2.463 26 H HA 0.343 4.899 4.556 -0.000 0.000 0.332 26 H C -0.121 175.198 175.328 -0.016 0.000 1.127 26 H CA -0.799 55.192 56.048 -0.095 0.000 1.238 26 H CB 0.876 30.575 29.762 -0.106 0.000 1.478 26 H HN 0.568 nan 8.280 nan 0.000 0.499 27 T N 1.575 116.202 114.554 0.123 0.000 2.909 27 T HA 0.612 4.962 4.350 -0.000 0.000 0.289 27 T C -0.022 174.753 174.700 0.125 0.000 1.005 27 T CA -0.838 61.320 62.100 0.098 0.000 1.084 27 T CB 0.556 69.465 68.868 0.068 0.000 0.975 27 T HN 0.331 nan 8.240 nan 0.000 0.509 28 L N 1.001 122.275 121.223 0.084 0.000 2.303 28 L HA 0.592 4.932 4.340 -0.000 0.000 0.256 28 L C -0.181 176.695 176.870 0.011 0.000 1.034 28 L CA -1.237 53.643 54.840 0.067 0.000 0.832 28 L CB 2.121 44.198 42.059 0.029 0.000 1.403 28 L HN 0.597 nan 8.230 nan 0.000 0.419 29 Q N 0.717 120.532 119.800 0.025 0.000 2.303 29 Q HA 0.507 4.847 4.340 -0.000 0.000 0.267 29 Q C -1.240 174.732 176.000 -0.047 0.000 1.011 29 Q CA -0.260 55.514 55.803 -0.048 0.000 0.740 29 Q CB 2.773 31.664 28.738 0.255 0.000 1.250 29 Q HN 0.640 nan 8.270 nan 0.000 0.458 30 T N 1.594 115.881 114.554 -0.445 0.000 2.883 30 T HA 0.605 4.955 4.350 -0.000 0.000 0.301 30 T C -2.062 172.009 174.700 -1.047 0.000 1.158 30 T CA -0.543 61.179 62.100 -0.629 0.000 1.007 30 T CB 1.380 69.821 68.868 -0.712 0.000 1.186 30 T HN 0.383 nan 8.240 nan 0.000 0.499 31 L N 4.255 124.612 121.223 -1.444 0.000 2.319 31 L HA 0.689 5.029 4.340 -0.000 0.000 0.281 31 L C -1.547 174.783 176.870 -0.900 0.000 1.005 31 L CA -0.484 53.641 54.840 -1.192 0.000 0.828 31 L CB 0.281 41.358 42.059 -1.637 0.000 1.227 31 L HN 0.626 nan 8.230 nan 0.000 0.415 32 F N 3.752 123.384 119.950 -0.530 0.000 2.394 32 F HA 0.585 5.112 4.527 -0.000 0.000 0.340 32 F C 0.430 175.873 175.800 -0.595 0.000 1.105 32 F CA -0.100 57.566 58.000 -0.555 0.000 1.124 32 F CB 1.374 40.012 39.000 -0.602 0.000 1.145 32 F HN 0.496 nan 8.300 nan 0.000 0.505 33 Q N 3.145 122.697 119.800 -0.413 0.000 2.345 33 Q HA 0.439 4.779 4.340 -0.000 0.000 0.275 33 Q C -1.573 174.138 176.000 -0.483 0.000 1.063 33 Q CA -0.713 54.813 55.803 -0.462 0.000 0.819 33 Q CB 1.809 30.396 28.738 -0.251 0.000 1.356 33 Q HN 0.569 nan 8.270 nan 0.000 0.418 34 F N 1.733 121.628 119.950 -0.091 0.000 2.380 34 F HA 0.398 4.925 4.527 -0.000 0.000 0.325 34 F C 0.177 175.965 175.800 -0.021 0.000 1.136 34 F CA -0.591 57.383 58.000 -0.044 0.000 1.171 34 F CB 0.662 39.649 39.000 -0.021 0.000 1.230 34 F HN 0.281 nan 8.300 nan 0.000 0.554 35 L N 1.120 122.494 121.223 0.251 0.000 2.325 35 L HA 0.260 4.600 4.340 -0.000 0.000 0.278 35 L C -0.327 176.666 176.870 0.205 0.000 1.023 35 L CA -0.799 54.157 54.840 0.193 0.000 0.811 35 L CB 1.397 43.598 42.059 0.236 0.000 1.249 35 L HN 0.517 nan 8.230 nan 0.000 0.431 36 D N 2.461 122.943 120.400 0.136 0.000 2.801 36 D HA 0.120 4.760 4.640 -0.000 0.000 0.232 36 D C -1.257 175.158 176.300 0.192 0.000 1.128 36 D CA 0.505 54.567 54.000 0.103 0.000 1.003 36 D CB -0.465 40.347 40.800 0.020 0.000 1.110 36 D HN 0.341 nan 8.370 nan 0.000 0.477 37 Y N -0.431 119.882 120.300 0.022 0.000 2.522 37 Y HA 0.491 5.041 4.550 -0.000 0.000 0.326 37 Y C -0.327 175.534 175.900 -0.063 0.000 1.198 37 Y CA -0.110 57.970 58.100 -0.034 0.000 1.112 37 Y CB 0.857 39.299 38.460 -0.030 0.000 1.342 37 Y HN 0.167 nan 8.280 nan 0.000 0.460 38 G N 3.318 111.808 108.800 -0.517 0.000 2.360 38 G HA2 0.226 4.186 3.960 -0.000 0.000 0.276 38 G HA3 0.226 4.186 3.960 -0.000 0.000 0.276 38 G C -1.940 172.744 174.900 -0.359 0.000 1.256 38 G CA -0.754 44.153 45.100 -0.322 0.000 0.890 38 G HN 0.490 nan 8.290 nan 0.000 0.486 39 D N 0.533 120.805 120.400 -0.213 0.000 2.383 39 D HA 0.544 5.184 4.640 -0.000 0.000 0.248 39 D C 0.486 176.699 176.300 -0.145 0.000 1.170 39 D CA 0.489 54.382 54.000 -0.178 0.000 0.977 39 D CB 1.440 42.160 40.800 -0.133 0.000 1.120 39 D HN 0.652 nan 8.370 nan 0.000 0.481 40 T N -2.018 112.467 114.554 -0.115 0.000 2.824 40 T HA 0.673 5.023 4.350 -0.000 0.000 0.282 40 T C -0.283 174.393 174.700 -0.040 0.000 0.993 40 T CA -0.825 61.230 62.100 -0.074 0.000 0.967 40 T CB 0.379 69.197 68.868 -0.083 0.000 0.960 40 T HN 0.233 nan 8.240 nan 0.000 0.441 41 I N 2.975 123.550 120.570 0.009 0.000 2.378 41 I HA 0.405 4.575 4.170 -0.000 0.000 0.291 41 I C 0.126 176.310 176.117 0.111 0.000 0.992 41 I CA -0.766 60.548 61.300 0.023 0.000 1.154 41 I CB 2.054 40.041 38.000 -0.021 0.000 1.315 41 I HN 0.665 nan 8.210 nan 0.000 0.448 42 S N 6.814 122.553 115.700 0.065 0.000 2.509 42 S HA 0.706 5.176 4.470 -0.000 0.000 0.297 42 S C -0.398 174.249 174.600 0.079 0.000 1.118 42 S CA -0.511 57.745 58.200 0.093 0.000 1.074 42 S CB 1.590 64.812 63.200 0.036 0.000 1.038 42 S HN 0.346 nan 8.310 nan 0.000 0.498 43 I N 1.913 122.558 120.570 0.124 0.000 2.569 43 I HA 0.402 4.572 4.170 -0.000 0.000 0.290 43 I C -0.443 175.721 176.117 0.077 0.000 1.088 43 I CA -0.389 60.950 61.300 0.064 0.000 1.047 43 I CB 2.197 40.200 38.000 0.004 0.000 1.237 43 I HN 0.573 nan 8.210 nan 0.000 0.421 44 E N 6.810 127.041 120.200 0.053 0.000 2.199 44 E HA 0.504 4.853 4.350 -0.000 0.000 0.265 44 E C -1.370 175.274 176.600 0.075 0.000 0.882 44 E CA -0.662 55.776 56.400 0.062 0.000 0.759 44 E CB 1.563 31.293 29.700 0.050 0.000 1.148 44 E HN 0.517 nan 8.360 nan 0.000 0.412 45 L N 3.944 125.223 121.223 0.094 0.000 2.461 45 L HA 0.339 4.679 4.340 -0.000 0.000 0.272 45 L C 0.701 177.647 176.870 0.126 0.000 1.197 45 L CA 0.075 55.002 54.840 0.146 0.000 0.836 45 L CB 0.498 42.657 42.059 0.167 0.000 1.105 45 L HN 0.564 nan 8.230 nan 0.000 0.477 46 R N 0.790 121.381 120.500 0.151 0.000 2.873 46 R HA 0.280 4.620 4.340 -0.000 0.000 0.264 46 R C -0.639 175.703 176.300 0.070 0.000 1.026 46 R CA -0.719 55.438 56.100 0.095 0.000 1.002 46 R CB 1.437 31.790 30.300 0.088 0.000 1.174 46 R HN 0.657 nan 8.270 nan 0.000 0.488 47 D N -1.128 119.291 120.400 0.031 0.000 2.535 47 D HA -0.025 4.615 4.640 -0.000 0.000 0.229 47 D C 0.014 176.301 176.300 -0.020 0.000 1.238 47 D CA -0.207 53.793 54.000 -0.001 0.000 0.824 47 D CB 0.258 41.059 40.800 0.001 0.000 1.045 47 D HN 0.521 nan 8.370 nan 0.000 0.500 48 D N -0.807 119.585 120.400 -0.012 0.000 2.440 48 D HA 0.210 4.850 4.640 -0.000 0.000 0.216 48 D C 1.624 177.905 176.300 -0.031 0.000 1.150 48 D CA 0.022 54.010 54.000 -0.019 0.000 0.832 48 D CB -0.098 40.699 40.800 -0.006 0.000 0.992 48 D HN 0.195 nan 8.370 nan 0.000 0.502 49 G N 0.268 109.037 108.800 -0.052 0.000 2.184 49 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.264 49 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.264 49 G C -0.047 174.837 174.900 -0.027 0.000 0.975 49 G CA 0.309 45.363 45.100 -0.078 0.000 0.642 49 G HN 0.524 nan 8.290 nan 0.000 0.536 50 D N 0.276 120.684 120.400 0.013 0.000 2.313 50 D HA 0.504 5.144 4.640 -0.000 0.000 0.247 50 D C 0.371 176.729 176.300 0.097 0.000 1.094 50 D CA -0.330 53.697 54.000 0.044 0.000 0.925 50 D CB 0.504 41.326 40.800 0.037 0.000 1.188 50 D HN 0.023 nan 8.370 nan 0.000 0.430 51 I N 3.323 123.962 120.570 0.116 0.000 2.382 51 I HA 0.280 4.450 4.170 -0.000 0.000 0.285 51 I C -0.001 176.224 176.117 0.182 0.000 1.007 51 I CA -0.462 60.931 61.300 0.155 0.000 1.142 51 I CB 0.951 39.047 38.000 0.159 0.000 1.289 51 I HN 0.203 nan 8.210 nan 0.000 0.453 52 R N 5.538 126.135 120.500 0.162 0.000 2.388 52 R HA 0.450 4.789 4.340 -0.000 0.000 0.314 52 R C -0.842 175.572 176.300 0.190 0.000 0.959 52 R CA -1.008 55.220 56.100 0.213 0.000 0.851 52 R CB 2.490 32.858 30.300 0.112 0.000 1.168 52 R HN 0.333 nan 8.270 nan 0.000 0.472 53 L N 4.876 126.271 121.223 0.286 0.000 2.283 53 L HA 0.204 4.544 4.340 -0.000 0.000 0.287 53 L C 0.430 177.380 176.870 0.133 0.000 1.073 53 L CA 0.251 55.134 54.840 0.071 0.000 0.822 53 L CB 0.577 42.533 42.059 -0.172 0.000 1.186 53 L HN 0.756 nan 8.230 nan 0.000 0.436 54 L N 2.887 124.151 121.223 0.069 0.000 2.418 54 L HA 0.100 4.440 4.340 -0.000 0.000 0.218 54 L C 0.855 177.749 176.870 0.041 0.000 1.125 54 L CA 0.660 55.534 54.840 0.056 0.000 0.835 54 L CB -0.388 41.693 42.059 0.035 0.000 0.953 54 L HN 0.776 nan 8.230 nan 0.000 0.454 55 T N 0.475 115.045 114.554 0.027 0.000 2.791 55 T HA 0.427 4.777 4.350 -0.000 0.000 0.288 55 T C -2.571 172.137 174.700 0.013 0.000 0.999 55 T CA -2.039 60.070 62.100 0.014 0.000 0.952 55 T CB 1.654 70.520 68.868 -0.002 0.000 0.938 55 T HN -0.157 nan 8.240 nan 0.000 0.444 56 P HA 0.265 nan 4.420 nan 0.000 0.271 56 P C -0.635 176.667 177.300 0.004 0.000 1.216 56 P CA -0.354 62.759 63.100 0.021 0.000 0.771 56 P CB 0.909 32.626 31.700 0.028 0.000 0.864 57 V N 3.219 123.131 119.914 -0.002 0.000 2.394 57 V HA 0.100 4.219 4.120 -0.000 0.000 0.282 57 V C 0.774 176.869 176.094 0.002 0.000 1.031 57 V CA -0.701 61.595 62.300 -0.008 0.000 0.881 57 V CB 0.830 32.641 31.823 -0.020 0.000 0.982 57 V HN 0.612 nan 8.190 nan 0.000 0.451 58 E N 4.150 124.352 120.200 0.004 0.000 3.250 58 E HA 0.043 4.393 4.350 -0.000 0.000 0.244 58 E C 1.276 177.884 176.600 0.013 0.000 0.931 58 E CA 1.382 57.787 56.400 0.009 0.000 0.954 58 E CB -0.368 29.337 29.700 0.009 0.000 0.894 58 E HN 1.109 nan 8.360 nan 0.000 0.560 59 G N 2.790 111.600 108.800 0.016 0.000 2.166 59 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.260 59 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.260 59 G C 0.001 174.914 174.900 0.020 0.000 0.986 59 G CA 0.275 45.386 45.100 0.020 0.000 0.683 59 G HN 0.586 nan 8.290 nan 0.000 0.527 60 V N 0.772 120.696 119.914 0.017 0.000 2.357 60 V HA 0.396 4.516 4.120 -0.000 0.000 0.284 60 V C 0.523 176.631 176.094 0.024 0.000 1.018 60 V CA -1.032 61.277 62.300 0.015 0.000 0.841 60 V CB 1.562 33.386 31.823 0.002 0.000 0.991 60 V HN 0.410 nan 8.190 nan 0.000 0.437 61 E N 2.802 123.022 120.200 0.033 0.000 2.398 61 E HA 0.054 4.404 4.350 -0.000 0.000 0.263 61 E C 1.020 177.665 176.600 0.076 0.000 1.046 61 E CA -0.209 56.225 56.400 0.057 0.000 0.908 61 E CB 0.686 30.418 29.700 0.054 0.000 0.963 61 E HN 0.702 nan 8.360 nan 0.000 0.431 62 H N 2.895 121.967 119.070 0.004 0.000 2.292 62 H HA -0.210 4.346 4.556 -0.000 0.000 0.292 62 H C 1.141 176.471 175.328 0.004 0.000 1.100 62 H CA 1.894 57.944 56.048 0.003 0.000 1.238 62 H CB 0.549 30.314 29.762 0.004 0.000 1.355 62 H HN 0.497 nan 8.280 nan 0.000 0.484 63 E N 0.160 120.452 120.200 0.153 0.000 2.358 63 E HA -0.069 4.281 4.350 -0.000 0.000 0.195 63 E C 1.567 178.181 176.600 0.023 0.000 1.010 63 E CA 0.415 56.867 56.400 0.088 0.000 0.856 63 E CB -0.041 29.722 29.700 0.106 0.000 0.795 63 E HN 0.591 nan 8.360 nan 0.000 0.504 64 D N 0.410 120.821 120.400 0.017 0.000 2.333 64 D HA -0.058 4.582 4.640 -0.000 0.000 0.208 64 D C 0.701 176.990 176.300 -0.018 0.000 0.984 64 D CA 0.113 54.117 54.000 0.006 0.000 0.873 64 D CB -0.065 40.746 40.800 0.017 0.000 0.935 64 D HN 0.022 nan 8.370 nan 0.000 0.521 65 N N 1.418 120.088 118.700 -0.050 0.000 2.454 65 N HA -0.023 4.717 4.740 -0.000 0.000 0.260 65 N C 1.325 176.788 175.510 -0.078 0.000 1.218 65 N CA -0.001 53.004 53.050 -0.074 0.000 0.904 65 N CB 1.013 39.427 38.487 -0.122 0.000 1.065 65 N HN 0.062 nan 8.380 nan 0.000 0.462 66 L N 4.082 125.268 121.223 -0.063 0.000 2.265 66 L HA -0.157 4.183 4.340 -0.000 0.000 0.215 66 L C 2.062 178.881 176.870 -0.086 0.000 1.117 66 L CA 0.721 55.525 54.840 -0.061 0.000 0.782 66 L CB -0.134 41.893 42.059 -0.052 0.000 0.914 66 L HN 0.650 nan 8.230 nan 0.000 0.441 67 I N -1.026 119.479 120.570 -0.109 0.000 2.179 67 I HA -0.269 3.900 4.170 -0.000 0.000 0.242 67 I C 2.379 178.419 176.117 -0.128 0.000 1.088 67 I CA 1.157 62.379 61.300 -0.129 0.000 1.357 67 I CB -0.215 37.702 38.000 -0.137 0.000 1.051 67 I HN -0.006 nan 8.210 nan 0.000 0.409 68 V N 0.681 120.504 119.914 -0.151 0.000 2.379 68 V HA -0.212 3.908 4.120 -0.000 0.000 0.245 68 V C 2.506 178.564 176.094 -0.061 0.000 1.044 68 V CA 1.665 63.882 62.300 -0.138 0.000 1.036 68 V CB -0.747 30.915 31.823 -0.267 0.000 0.664 68 V HN 0.351 nan 8.190 nan 0.000 0.453 69 R N 0.431 120.897 120.500 -0.056 0.000 2.091 69 R HA -0.138 4.201 4.340 -0.000 0.000 0.238 69 R C 2.436 178.725 176.300 -0.018 0.000 1.136 69 R CA 1.519 57.605 56.100 -0.023 0.000 0.959 69 R CB -0.629 29.660 30.300 -0.019 0.000 0.856 69 R HN 0.534 nan 8.270 nan 0.000 0.437 70 A N 1.403 124.198 122.820 -0.042 0.000 1.877 70 A HA -0.090 4.229 4.320 -0.000 0.000 0.216 70 A C 2.410 179.977 177.584 -0.028 0.000 1.186 70 A CA 1.627 53.637 52.037 -0.046 0.000 0.620 70 A CB -0.640 18.309 19.000 -0.084 0.000 0.822 70 A HN 0.390 nan 8.150 nan 0.000 0.443 71 A N -0.329 122.472 122.820 -0.032 0.000 1.902 71 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 71 A C 2.272 179.953 177.584 0.162 0.000 1.181 71 A CA 1.489 53.545 52.037 0.032 0.000 0.623 71 A CB -0.456 18.556 19.000 0.020 0.000 0.818 71 A HN 0.528 nan 8.150 nan 0.000 0.443 72 R N -1.289 119.269 120.500 0.097 0.000 2.092 72 R HA -0.066 4.274 4.340 -0.000 0.000 0.231 72 R C 2.109 178.452 176.300 0.072 0.000 1.119 72 R CA 1.311 57.465 56.100 0.089 0.000 0.970 72 R CB -0.543 29.791 30.300 0.056 0.000 0.864 72 R HN 0.494 nan 8.270 nan 0.000 0.440 73 L N 1.343 122.598 121.223 0.053 0.000 2.046 73 L HA -0.059 4.281 4.340 -0.000 0.000 0.208 73 L C 1.042 177.948 176.870 0.060 0.000 1.077 73 L CA 1.345 56.209 54.840 0.040 0.000 0.747 73 L CB -0.546 41.526 42.059 0.021 0.000 0.896 73 L HN 0.027 nan 8.230 nan 0.000 0.432 77 T N 0.999 115.563 114.554 0.017 0.000 2.684 77 T HA -0.122 4.228 4.350 -0.000 0.000 0.267 77 T C 1.723 176.432 174.700 0.014 0.000 1.036 77 T CA 1.872 63.982 62.100 0.016 0.000 1.148 77 T CB -0.519 68.364 68.868 0.025 0.000 0.863 77 T HN 0.419 nan 8.240 nan 0.000 0.436 78 A N 1.409 124.244 122.820 0.024 0.000 1.902 78 A HA 0.162 4.482 4.320 -0.000 0.000 0.217 78 A C 2.646 180.221 177.584 -0.016 0.000 1.181 78 A CA 1.848 53.895 52.037 0.017 0.000 0.623 78 A CB -1.095 17.932 19.000 0.046 0.000 0.818 78 A HN 0.519 nan 8.150 nan 0.000 0.443 79 A N -0.276 122.521 122.820 -0.039 0.000 1.930 79 A HA -0.138 4.182 4.320 -0.000 0.000 0.217 79 A C 1.735 179.299 177.584 -0.033 0.000 1.175 79 A CA 1.781 53.786 52.037 -0.053 0.000 0.627 79 A CB -0.552 18.404 19.000 -0.074 0.000 0.815 79 A HN 0.428 nan 8.150 nan 0.000 0.443 80 D N 0.243 120.630 120.400 -0.022 0.000 2.182 80 D HA -0.103 4.537 4.640 -0.000 0.000 0.201 80 D C 1.882 178.175 176.300 -0.012 0.000 0.986 80 D CA 1.764 55.756 54.000 -0.015 0.000 0.847 80 D CB -0.133 40.662 40.800 -0.008 0.000 0.942 80 D HN 0.566 nan 8.370 nan 0.000 0.467 81 S N -1.597 114.098 115.700 -0.009 0.000 2.575 81 S HA 0.396 4.865 4.470 -0.000 0.000 0.237 81 S C 1.414 176.009 174.600 -0.009 0.000 0.975 81 S CA 0.208 58.404 58.200 -0.006 0.000 0.960 81 S CB 0.539 63.740 63.200 0.001 0.000 0.822 81 S HN 0.242 nan 8.310 nan 0.000 0.472 82 G N 2.122 110.912 108.800 -0.016 0.000 2.225 82 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.267 82 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.267 82 G C 0.410 175.299 174.900 -0.019 0.000 1.024 82 G CA 0.267 45.355 45.100 -0.021 0.000 0.784 82 G HN 0.593 nan 8.290 nan 0.000 0.507 83 R N -1.252 119.239 120.500 -0.015 0.000 2.633 83 R HA 0.436 4.775 4.340 -0.000 0.000 0.348 83 R C -0.049 176.244 176.300 -0.013 0.000 1.100 83 R CA -0.357 55.739 56.100 -0.006 0.000 1.068 83 R CB 0.617 30.923 30.300 0.010 0.000 1.351 83 R HN 0.296 nan 8.270 nan 0.000 0.575 84 L N 1.375 122.568 121.223 -0.049 0.000 2.349 84 L HA 0.505 4.844 4.340 -0.000 0.000 0.278 84 L C -2.529 174.268 176.870 -0.123 0.000 0.996 84 L CA -2.121 52.657 54.840 -0.104 0.000 0.825 84 L CB 1.413 43.370 42.059 -0.171 0.000 1.243 84 L HN -0.111 nan 8.230 nan 0.000 0.412 85 P HA 0.156 nan 4.420 nan 0.000 0.268 85 P C -0.705 176.502 177.300 -0.155 0.000 1.204 85 P CA -0.154 62.880 63.100 -0.109 0.000 0.768 85 P CB 0.279 31.932 31.700 -0.079 0.000 0.842 86 T N 2.427 116.914 114.554 -0.111 0.000 2.866 86 T HA 0.278 4.628 4.350 -0.000 0.000 0.293 86 T C 1.456 176.081 174.700 -0.125 0.000 1.005 86 T CA 1.362 63.396 62.100 -0.111 0.000 1.162 86 T CB -0.297 68.528 68.868 -0.073 0.000 0.968 86 T HN 0.843 nan 8.240 nan 0.000 0.530 87 G N 3.148 111.861 108.800 -0.146 0.000 2.179 87 G HA2 -0.295 3.664 3.960 -0.000 0.000 0.260 87 G HA3 -0.295 3.664 3.960 -0.000 0.000 0.260 87 G C 0.418 175.207 174.900 -0.185 0.000 0.977 87 G CA 0.033 45.053 45.100 -0.133 0.000 0.641 87 G HN 0.821 nan 8.290 nan 0.000 0.533 88 S N 0.776 116.277 115.700 -0.332 0.000 2.575 88 S HA 0.479 4.948 4.470 -0.000 0.000 0.295 88 S C 0.872 175.188 174.600 -0.475 0.000 1.267 88 S CA 0.798 58.656 58.200 -0.569 0.000 1.074 88 S CB 1.113 63.566 63.200 -1.246 0.000 0.829 88 S HN 1.604 nan 8.310 nan 0.000 0.497 89 G N 0.762 109.539 108.800 -0.038 0.000 2.749 89 G HA2 0.820 4.780 3.960 -0.000 0.000 0.300 89 G HA3 0.820 4.780 3.960 -0.000 0.000 0.300 89 G C -1.694 173.487 174.900 0.470 0.000 1.352 89 G CA -0.167 45.056 45.100 0.204 0.000 0.789 89 G HN 1.060 nan 8.290 nan 0.000 0.509 90 A N -0.377 122.628 122.820 0.309 0.000 2.583 90 A HA 0.672 4.992 4.320 -0.000 0.000 0.298 90 A C -1.694 175.959 177.584 0.115 0.000 1.055 90 A CA -0.745 51.412 52.037 0.200 0.000 0.714 90 A CB 1.443 20.518 19.000 0.125 0.000 1.277 90 A HN 0.533 nan 8.150 nan 0.000 0.406 91 N N 0.621 119.367 118.700 0.077 0.000 2.438 91 N HA 0.743 5.483 4.740 -0.000 0.000 0.282 91 N C -0.903 174.624 175.510 0.028 0.000 1.037 91 N CA -0.030 53.054 53.050 0.057 0.000 0.942 91 N CB 0.966 39.484 38.487 0.050 0.000 1.136 91 N HN 0.577 nan 8.380 nan 0.000 0.481 92 I N 0.452 121.031 120.570 0.016 0.000 2.545 92 I HA 0.445 4.615 4.170 -0.000 0.000 0.292 92 I C -0.189 175.922 176.117 -0.009 0.000 1.040 92 I CA -0.769 60.521 61.300 -0.016 0.000 1.068 92 I CB 1.977 39.942 38.000 -0.059 0.000 1.251 92 I HN 0.459 nan 8.210 nan 0.000 0.424 93 S N 6.160 121.854 115.700 -0.011 0.000 2.595 93 S HA 0.822 5.292 4.470 -0.000 0.000 0.281 93 S C -0.985 173.600 174.600 -0.024 0.000 1.117 93 S CA -0.745 57.448 58.200 -0.012 0.000 0.873 93 S CB 2.582 65.781 63.200 -0.001 0.000 1.108 93 S HN 0.659 nan 8.310 nan 0.000 0.477 94 I N 0.977 121.529 120.570 -0.030 0.000 2.686 94 I HA 0.492 4.662 4.170 -0.000 0.000 0.295 94 I C -1.896 174.195 176.117 -0.043 0.000 1.114 94 I CA -0.507 60.768 61.300 -0.042 0.000 1.038 94 I CB 2.101 40.067 38.000 -0.057 0.000 1.238 94 I HN 0.812 nan 8.210 nan 0.000 0.420 95 D N 6.525 126.892 120.400 -0.055 0.000 2.467 95 D HA 0.200 4.839 4.640 -0.000 0.000 0.220 95 D C -0.626 175.626 176.300 -0.081 0.000 1.103 95 D CA -0.237 53.725 54.000 -0.063 0.000 0.886 95 D CB 0.767 41.524 40.800 -0.071 0.000 1.025 95 D HN 0.336 nan 8.370 nan 0.000 0.514 96 K N 3.105 123.465 120.400 -0.067 0.000 2.284 96 K HA 0.275 4.595 4.320 -0.000 0.000 0.287 96 K C 0.994 177.551 176.600 -0.072 0.000 1.081 96 K CA -0.166 56.080 56.287 -0.068 0.000 0.910 96 K CB 0.531 33.003 32.500 -0.046 0.000 1.088 96 K HN 0.281 nan 8.250 nan 0.000 0.478 97 R N 2.960 123.396 120.500 -0.106 0.000 2.250 97 R HA 0.235 4.575 4.340 -0.000 0.000 0.194 97 R C 0.021 176.296 176.300 -0.042 0.000 0.927 97 R CA -0.095 55.937 56.100 -0.113 0.000 1.052 97 R CB 0.243 30.383 30.300 -0.266 0.000 1.055 97 R HN 0.445 nan 8.270 nan 0.000 0.537 98 L N 3.588 124.794 121.223 -0.029 0.000 2.380 98 L HA 0.227 4.567 4.340 -0.000 0.000 0.273 98 L C -1.712 175.206 176.870 0.079 0.000 1.138 98 L CA -1.851 53.027 54.840 0.063 0.000 0.832 98 L CB 0.187 42.280 42.059 0.057 0.000 1.124 98 L HN -0.037 nan 8.230 nan 0.000 0.454 102 G N -0.521 108.301 108.800 0.037 0.000 2.480 102 G HA2 0.197 4.157 3.960 -0.000 0.000 0.246 102 G HA3 0.197 4.157 3.960 -0.000 0.000 0.246 102 G C 2.227 177.125 174.900 -0.003 0.000 1.073 102 G CA 1.772 46.875 45.100 0.004 0.000 0.643 102 G HN 2.759 nan 8.290 nan 0.000 0.525 103 G N -0.774 108.049 108.800 0.039 0.000 2.132 103 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.234 103 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.234 103 G C 0.866 175.828 174.900 0.103 0.000 0.989 103 G CA 0.947 46.078 45.100 0.053 0.000 0.676 103 G HN 1.378 nan 8.290 nan 0.000 0.522 104 L N 0.098 121.404 121.223 0.138 0.000 2.585 104 L HA 0.391 4.731 4.340 -0.000 0.000 0.226 104 L C 2.150 179.163 176.870 0.237 0.000 1.113 104 L CA 0.657 55.608 54.840 0.185 0.000 0.876 104 L CB 0.019 42.210 42.059 0.220 0.000 1.072 104 L HN 0.960 nan 8.230 nan 0.000 0.468 105 G N 0.225 109.150 108.800 0.208 0.000 2.198 105 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.260 105 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.260 105 G C 0.991 175.927 174.900 0.060 0.000 1.025 105 G CA 0.298 45.542 45.100 0.241 0.000 0.769 105 G HN 0.461 nan 8.290 nan 0.000 0.507 106 G N 0.459 109.277 108.800 0.030 0.000 2.491 106 G HA2 0.052 4.012 3.960 -0.000 0.000 0.218 106 G HA3 0.052 4.012 3.960 -0.000 0.000 0.218 106 G C 1.889 176.713 174.900 -0.126 0.000 1.180 106 G CA 1.839 46.903 45.100 -0.060 0.000 0.774 106 G HN 1.484 nan 8.290 nan 0.000 0.562 107 G N 0.295 109.058 108.800 -0.063 0.000 2.418 107 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.217 107 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.217 107 G C 2.152 176.988 174.900 -0.106 0.000 1.158 107 G CA 1.473 46.531 45.100 -0.069 0.000 0.771 107 G HN 0.440 nan 8.290 nan 0.000 0.545 108 S N 0.219 115.865 115.700 -0.091 0.000 2.383 108 S HA -0.101 4.369 4.470 -0.000 0.000 0.227 108 S C 2.560 176.965 174.600 -0.324 0.000 1.026 108 S CA 1.301 59.451 58.200 -0.084 0.000 0.981 108 S CB -0.266 62.994 63.200 0.099 0.000 0.818 108 S HN 0.413 nan 8.310 nan 0.000 0.472 109 S N 1.841 117.087 115.700 -0.756 0.000 2.368 109 S HA -0.126 4.344 4.470 -0.000 0.000 0.225 109 S C 1.645 175.947 174.600 -0.495 0.000 1.030 109 S CA 1.420 58.920 58.200 -1.168 0.000 0.999 109 S CB -0.613 61.796 63.200 -1.317 0.000 0.844 109 S HN 0.605 nan 8.310 nan 0.000 0.459 110 N N 1.022 119.525 118.700 -0.328 0.000 2.069 110 N HA -0.125 4.614 4.740 -0.000 0.000 0.191 110 N C 2.054 177.450 175.510 -0.190 0.000 1.031 110 N CA 1.151 54.072 53.050 -0.215 0.000 0.852 110 N CB -0.346 38.046 38.487 -0.159 0.000 1.018 110 N HN 0.494 nan 8.380 nan 0.000 0.423 111 A N 1.312 124.032 122.820 -0.167 0.000 1.877 111 A HA -0.038 4.281 4.320 -0.000 0.000 0.216 111 A C 2.371 179.880 177.584 -0.126 0.000 1.186 111 A CA 1.752 53.714 52.037 -0.125 0.000 0.620 111 A CB -0.912 18.041 19.000 -0.079 0.000 0.822 111 A HN 0.358 nan 8.150 nan 0.000 0.443 112 A N -1.294 121.457 122.820 -0.116 0.000 1.902 112 A HA -0.084 4.236 4.320 -0.000 0.000 0.217 112 A C 2.306 179.820 177.584 -0.118 0.000 1.181 112 A CA 2.295 54.294 52.037 -0.062 0.000 0.623 112 A CB -1.250 17.781 19.000 0.051 0.000 0.818 112 A HN 0.422 nan 8.150 nan 0.000 0.443 113 T N -0.435 114.019 114.554 -0.167 0.000 2.746 113 T HA -0.103 4.247 4.350 -0.000 0.000 0.267 113 T C 1.884 176.394 174.700 -0.316 0.000 1.039 113 T CA 1.556 63.536 62.100 -0.201 0.000 1.142 113 T CB -0.335 68.433 68.868 -0.167 0.000 0.866 113 T HN 0.159 nan 8.240 nan 0.000 0.444 114 V N 1.466 121.208 119.914 -0.286 0.000 2.295 114 V HA -0.112 4.008 4.120 -0.000 0.000 0.246 114 V C 2.475 178.352 176.094 -0.362 0.000 1.049 114 V CA 1.434 63.526 62.300 -0.347 0.000 1.024 114 V CB -0.653 31.016 31.823 -0.256 0.000 0.648 114 V HN 0.433 nan 8.190 nan 0.000 0.447 115 L N -0.469 120.606 121.223 -0.247 0.000 1.989 115 L HA -0.183 4.157 4.340 -0.000 0.000 0.211 115 L C 2.480 179.209 176.870 -0.236 0.000 1.071 115 L CA 1.404 56.126 54.840 -0.197 0.000 0.749 115 L CB -0.706 41.289 42.059 -0.106 0.000 0.890 115 L HN 0.194 nan 8.230 nan 0.000 0.431 116 V N -0.185 119.579 119.914 -0.250 0.000 2.358 116 V HA -0.253 3.867 4.120 -0.000 0.000 0.246 116 V C 2.690 178.528 176.094 -0.427 0.000 1.047 116 V CA 1.739 63.880 62.300 -0.266 0.000 1.035 116 V CB -0.808 30.868 31.823 -0.245 0.000 0.658 116 V HN 0.473 nan 8.190 nan 0.000 0.452 117 A N -0.245 122.139 122.820 -0.726 0.000 1.873 117 A HA -0.125 4.195 4.320 -0.000 0.000 0.215 117 A C 2.204 179.292 177.584 -0.827 0.000 1.186 117 A CA 1.677 52.925 52.037 -1.316 0.000 0.616 117 A CB -0.539 17.259 19.000 -2.004 0.000 0.823 117 A HN 0.475 nan 8.150 nan 0.000 0.442 118 L N -0.464 120.314 121.223 -0.741 0.000 2.141 118 L HA -0.176 4.164 4.340 -0.000 0.000 0.209 118 L C 2.486 179.063 176.870 -0.488 0.000 1.094 118 L CA 1.490 55.812 54.840 -0.863 0.000 0.763 118 L CB -0.607 40.733 42.059 -1.197 0.000 0.908 118 L HN 0.545 nan 8.230 nan 0.000 0.437 119 N N -0.136 118.401 118.700 -0.272 0.000 2.104 119 N HA -0.278 4.462 4.740 -0.000 0.000 0.190 119 N C 1.902 177.399 175.510 -0.021 0.000 1.024 119 N CA 1.672 54.681 53.050 -0.068 0.000 0.853 119 N CB -0.055 38.401 38.487 -0.052 0.000 1.008 119 N HN 0.351 nan 8.380 nan 0.000 0.424 120 H N -0.448 118.528 119.070 -0.156 0.000 2.307 120 H HA 0.129 4.685 4.556 -0.000 0.000 0.303 120 H C 1.909 177.228 175.328 -0.015 0.000 1.073 120 H CA 1.706 57.719 56.048 -0.059 0.000 1.338 120 H CB -0.249 29.501 29.762 -0.020 0.000 1.389 120 H HN 0.191 nan 8.280 nan 0.000 0.503 121 L N -1.056 120.123 121.223 -0.073 0.000 2.093 121 L HA -0.150 4.190 4.340 -0.000 0.000 0.208 121 L C 1.577 178.471 176.870 0.040 0.000 1.085 121 L CA 0.538 55.344 54.840 -0.055 0.000 0.755 121 L CB -0.283 41.720 42.059 -0.093 0.000 0.904 121 L HN 0.437 nan 8.230 nan 0.000 0.435 122 W N 0.339 121.596 121.300 -0.072 0.000 3.256 122 W HA 0.091 4.751 4.660 -0.000 0.000 0.269 122 W C 0.739 177.216 176.519 -0.071 0.000 1.310 122 W CA -0.407 56.901 57.345 -0.062 0.000 1.673 122 W CB -0.824 28.603 29.460 -0.055 0.000 1.115 122 W HN 0.333 nan 8.180 nan 0.000 0.686 123 Q N -1.575 118.281 119.800 0.094 0.000 2.468 123 Q HA -0.254 4.086 4.340 -0.000 0.000 0.289 123 Q C 1.022 177.051 176.000 0.050 0.000 1.299 123 Q CA 0.708 56.521 55.803 0.017 0.000 0.838 123 Q CB -2.299 26.437 28.738 -0.004 0.000 1.195 123 Q HN 0.219 nan 8.270 nan 0.000 0.456 124 C N -0.946 118.404 119.300 0.083 0.000 2.464 124 C HA 0.131 4.591 4.460 -0.000 0.000 0.278 124 C C 1.962 176.979 174.990 0.044 0.000 1.375 124 C CA 0.589 59.652 59.018 0.075 0.000 1.761 124 C CB -0.803 27.005 27.740 0.113 0.000 1.944 124 C HN 1.010 nan 8.230 nan 0.000 0.509 125 G N 0.762 109.585 108.800 0.038 0.000 2.179 125 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.257 125 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.257 125 G C 0.028 174.947 174.900 0.032 0.000 1.010 125 G CA -0.074 45.045 45.100 0.033 0.000 0.736 125 G HN 0.539 nan 8.290 nan 0.000 0.513 126 L N 0.950 122.194 121.223 0.034 0.000 2.452 126 L HA 0.402 4.741 4.340 -0.000 0.000 0.267 126 L C 1.594 178.482 176.870 0.031 0.000 1.188 126 L CA 0.464 55.322 54.840 0.030 0.000 0.821 126 L CB 0.803 42.880 42.059 0.030 0.000 1.102 126 L HN 0.521 nan 8.230 nan 0.000 0.470 130 E N 0.989 121.203 120.200 0.024 0.000 2.072 130 E HA -0.011 4.339 4.350 -0.000 0.000 0.191 130 E C 2.126 178.737 176.600 0.018 0.000 0.985 130 E CA 0.690 57.102 56.400 0.019 0.000 0.801 130 E CB 0.281 29.993 29.700 0.020 0.000 0.750 130 E HN 0.265 nan 8.360 nan 0.000 0.452 131 L N 0.645 121.880 121.223 0.021 0.000 2.056 131 L HA -0.145 4.194 4.340 -0.000 0.000 0.207 131 L C 2.625 179.506 176.870 0.019 0.000 1.078 131 L CA 0.978 55.827 54.840 0.016 0.000 0.749 131 L CB -0.495 41.572 42.059 0.013 0.000 0.901 131 L HN 0.146 nan 8.230 nan 0.000 0.433 132 A N -0.456 122.381 122.820 0.028 0.000 1.933 132 A HA -0.178 4.142 4.320 -0.000 0.000 0.218 132 A C 1.443 179.036 177.584 0.016 0.000 1.175 132 A CA 0.717 52.770 52.037 0.027 0.000 0.628 132 A CB -0.423 18.596 19.000 0.032 0.000 0.814 132 A HN 0.472 nan 8.150 nan 0.000 0.444 136 L N 2.728 123.954 121.223 0.006 0.000 2.127 136 L HA 0.043 4.383 4.340 -0.000 0.000 0.211 136 L C 2.899 179.762 176.870 -0.011 0.000 1.089 136 L CA 3.243 58.082 54.840 -0.002 0.000 0.757 136 L CB -0.759 41.292 42.059 -0.013 0.000 0.899 136 L HN 0.405 nan 8.230 nan 0.000 0.434 137 T N -3.574 110.973 114.554 -0.012 0.000 3.007 137 T HA -0.142 4.208 4.350 -0.000 0.000 0.270 137 T C 1.746 176.447 174.700 0.000 0.000 1.107 137 T CA 1.523 63.614 62.100 -0.014 0.000 1.118 137 T CB -0.517 68.344 68.868 -0.011 0.000 0.889 137 T HN 0.441 nan 8.240 nan 0.000 0.506 138 L N 0.015 121.243 121.223 0.009 0.000 2.463 138 L HA 0.495 4.835 4.340 -0.000 0.000 0.219 138 L C 1.315 178.207 176.870 0.037 0.000 1.088 138 L CA 0.097 54.947 54.840 0.017 0.000 0.849 138 L CB -0.021 42.041 42.059 0.005 0.000 1.012 138 L HN 0.541 nan 8.230 nan 0.000 0.468 139 G N -1.746 107.081 108.800 0.045 0.000 2.473 139 G HA2 0.395 4.355 3.960 -0.000 0.000 0.298 139 G HA3 0.395 4.355 3.960 -0.000 0.000 0.298 139 G C 0.070 175.019 174.900 0.082 0.000 1.575 139 G CA -0.133 45.014 45.100 0.079 0.000 0.846 139 G HN -0.141 nan 8.290 nan 0.000 0.585 140 A N 0.389 123.281 122.820 0.120 0.000 1.972 140 A HA 0.057 4.376 4.320 -0.000 0.000 0.219 140 A C 1.687 179.331 177.584 0.099 0.000 1.169 140 A CA 2.331 54.437 52.037 0.115 0.000 0.635 140 A CB -0.144 18.965 19.000 0.181 0.000 0.810 140 A HN 0.509 nan 8.150 nan 0.000 0.446 141 D N -0.742 119.729 120.400 0.119 0.000 2.355 141 D HA 0.054 4.694 4.640 -0.000 0.000 0.218 141 D C 1.850 178.209 176.300 0.099 0.000 1.004 141 D CA 0.414 54.453 54.000 0.065 0.000 0.880 141 D CB 0.114 41.033 40.800 0.199 0.000 0.911 141 D HN 0.223 nan 8.370 nan 0.000 0.528 142 V N 1.583 121.568 119.914 0.118 0.000 2.307 142 V HA -0.164 3.956 4.120 -0.000 0.000 0.245 142 V C -0.620 175.539 176.094 0.108 0.000 1.045 142 V CA 1.574 63.962 62.300 0.148 0.000 1.024 142 V CB -1.284 30.582 31.823 0.071 0.000 0.651 142 V HN 0.147 nan 8.190 nan 0.000 0.449 143 P HA -0.164 nan 4.420 nan 0.000 0.216 143 P C 2.032 179.304 177.300 -0.046 0.000 1.153 143 P CA 1.409 64.510 63.100 0.001 0.000 0.858 143 P CB -0.090 31.602 31.700 -0.013 0.000 0.789 144 V N -1.476 118.304 119.914 -0.223 0.000 2.343 144 V HA -0.248 3.872 4.120 -0.000 0.000 0.247 144 V C 1.978 177.994 176.094 -0.131 0.000 1.051 144 V CA 1.784 63.868 62.300 -0.361 0.000 1.036 144 V CB -1.135 30.068 31.823 -1.033 0.000 0.654 144 V HN -0.049 nan 8.190 nan 0.000 0.451 145 F N -0.547 119.410 119.950 0.010 0.000 2.171 145 F HA -0.126 4.401 4.527 -0.000 0.000 0.300 145 F C 2.339 178.168 175.800 0.048 0.000 1.090 145 F CA 1.861 59.904 58.000 0.072 0.000 1.293 145 F CB -0.531 38.478 39.000 0.015 0.000 1.013 145 F HN 0.029 nan 8.300 nan 0.000 0.486 146 V N 0.253 120.301 119.914 0.224 0.000 2.295 146 V HA -0.273 3.847 4.120 -0.000 0.000 0.246 146 V C 2.234 178.475 176.094 0.245 0.000 1.049 146 V CA 1.874 64.291 62.300 0.197 0.000 1.024 146 V CB -0.533 31.356 31.823 0.110 0.000 0.648 146 V HN 0.265 nan 8.190 nan 0.000 0.447 147 R N -0.107 120.473 120.500 0.133 0.000 2.189 147 R HA 0.096 4.436 4.340 -0.000 0.000 0.218 147 R C 1.800 178.079 176.300 -0.035 0.000 1.074 147 R CA 0.773 56.942 56.100 0.115 0.000 0.991 147 R CB -0.289 30.060 30.300 0.082 0.000 0.883 147 R HN 0.615 nan 8.270 nan 0.000 0.457 148 G N 1.217 109.870 108.800 -0.245 0.000 2.153 148 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.252 148 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.252 148 G C -0.222 174.443 174.900 -0.392 0.000 0.994 148 G CA 0.245 44.849 45.100 -0.826 0.000 0.698 148 G HN 0.479 nan 8.290 nan 0.000 0.521 149 H N -0.427 118.717 119.070 0.123 0.000 2.717 149 H HA 0.617 5.173 4.556 -0.000 0.000 0.366 149 H C 0.570 175.936 175.328 0.063 0.000 1.132 149 H CA -0.480 55.676 56.048 0.179 0.000 1.180 149 H CB 1.865 31.646 29.762 0.033 0.000 1.678 149 H HN 0.533 nan 8.280 nan 0.000 0.537 150 A N 1.752 124.607 122.820 0.060 0.000 2.561 150 A HA 0.447 4.766 4.320 -0.000 0.000 0.234 150 A C 0.071 177.632 177.584 -0.038 0.000 1.055 150 A CA 0.731 52.668 52.037 -0.167 0.000 0.756 150 A CB -0.206 18.736 19.000 -0.095 0.000 0.986 150 A HN 0.811 nan 8.150 nan 0.000 0.505 151 A N 1.456 124.241 122.820 -0.059 0.000 2.605 151 A HA 0.590 4.910 4.320 -0.000 0.000 0.294 151 A C -0.889 176.729 177.584 0.057 0.000 1.062 151 A CA -0.548 51.516 52.037 0.045 0.000 0.682 151 A CB 0.556 19.592 19.000 0.060 0.000 1.278 151 A HN 1.531 nan 8.150 nan 0.000 0.410 152 F N 1.767 121.694 119.950 -0.039 0.000 2.396 152 F HA 0.678 5.205 4.527 -0.000 0.000 0.343 152 F C 0.323 176.129 175.800 0.011 0.000 1.104 152 F CA 0.442 58.410 58.000 -0.053 0.000 1.161 152 F CB 1.127 40.139 39.000 0.020 0.000 1.146 152 F HN 0.938 nan 8.300 nan 0.000 0.522 153 A N 5.662 128.056 122.820 -0.710 0.000 2.422 153 A HA 0.633 4.953 4.320 -0.000 0.000 0.302 153 A C -0.964 176.325 177.584 -0.492 0.000 1.041 153 A CA -0.691 51.131 52.037 -0.358 0.000 0.708 153 A CB 1.284 20.273 19.000 -0.017 0.000 1.257 153 A HN 0.826 nan 8.150 nan 0.000 0.414 154 E N 0.323 120.425 120.200 -0.165 0.000 2.586 154 E HA 0.691 5.041 4.350 -0.000 0.000 0.232 154 E C 0.842 177.440 176.600 -0.003 0.000 0.854 154 E CA -0.398 55.965 56.400 -0.063 0.000 0.938 154 E CB 1.118 30.861 29.700 0.073 0.000 1.518 154 E HN 1.509 nan 8.360 nan 0.000 0.400 155 G N 0.108 108.924 108.800 0.026 0.000 2.556 155 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.283 155 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.283 155 G C 0.732 175.655 174.900 0.038 0.000 1.177 155 G CA 0.554 45.671 45.100 0.029 0.000 0.978 155 G HN 0.809 nan 8.290 nan 0.000 0.554 156 V N -1.701 118.238 119.914 0.043 0.000 3.514 156 V HA 0.625 4.745 4.120 -0.000 0.000 0.301 156 V C 1.700 177.855 176.094 0.101 0.000 1.346 156 V CA 1.357 63.705 62.300 0.080 0.000 1.156 156 V CB -0.239 31.645 31.823 0.102 0.000 1.029 156 V HN 2.892 nan 8.190 nan 0.000 0.428 157 G N 1.238 110.087 108.800 0.083 0.000 2.227 157 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.168 157 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.168 157 G C 0.699 175.688 174.900 0.148 0.000 1.006 157 G CA 0.296 45.489 45.100 0.156 0.000 0.684 157 G HN 0.683 nan 8.290 nan 0.000 0.489 158 E N 0.647 120.888 120.200 0.069 0.000 2.460 158 E HA 0.186 4.536 4.350 -0.000 0.000 0.200 158 E C 0.866 177.487 176.600 0.034 0.000 1.011 158 E CA -0.144 56.278 56.400 0.036 0.000 0.912 158 E CB 0.075 29.785 29.700 0.017 0.000 0.953 158 E HN 0.507 nan 8.360 nan 0.000 0.494 159 I N 2.774 123.369 120.570 0.041 0.000 2.278 159 I HA 0.211 4.380 4.170 -0.000 0.000 0.296 159 I C -0.296 175.864 176.117 0.071 0.000 1.121 159 I CA -0.322 61.008 61.300 0.050 0.000 1.267 159 I CB 0.210 38.242 38.000 0.054 0.000 1.447 159 I HN -0.076 nan 8.210 nan 0.000 0.509 160 L N 5.817 127.083 121.223 0.071 0.000 2.325 160 L HA 0.551 4.891 4.340 -0.000 0.000 0.278 160 L C 0.008 176.941 176.870 0.105 0.000 1.023 160 L CA -0.311 54.582 54.840 0.089 0.000 0.811 160 L CB 1.909 43.999 42.059 0.053 0.000 1.249 160 L HN 0.362 nan 8.230 nan 0.000 0.431 161 T N 2.798 117.444 114.554 0.154 0.000 2.847 161 T HA 0.364 4.714 4.350 -0.000 0.000 0.291 161 T C -2.616 172.150 174.700 0.110 0.000 0.998 161 T CA -1.326 60.852 62.100 0.129 0.000 0.967 161 T CB 1.702 70.669 68.868 0.166 0.000 0.954 161 T HN 0.209 nan 8.240 nan 0.000 0.441 162 P HA 0.246 nan 4.420 nan 0.000 0.267 162 P C -0.494 176.841 177.300 0.057 0.000 1.205 162 P CA -0.256 62.871 63.100 0.044 0.000 0.765 162 P CB 0.494 32.178 31.700 -0.025 0.000 0.828 163 V N -0.248 119.708 119.914 0.070 0.000 3.167 163 V HA 0.634 4.754 4.120 -0.000 0.000 0.310 163 V C -0.900 175.235 176.094 0.069 0.000 1.207 163 V CA -0.724 61.617 62.300 0.069 0.000 1.059 163 V CB 2.814 34.688 31.823 0.086 0.000 1.079 163 V HN 0.271 nan 8.190 nan 0.000 0.446 164 D N 2.377 122.820 120.400 0.072 0.000 2.513 164 D HA 0.368 5.008 4.640 -0.000 0.000 0.295 164 D C -2.642 173.707 176.300 0.081 0.000 1.202 164 D CA -0.556 53.487 54.000 0.072 0.000 0.849 164 D CB 1.477 42.318 40.800 0.068 0.000 1.116 164 D HN 0.633 nan 8.370 nan 0.000 0.502 165 P HA 0.255 nan 4.420 nan 0.000 0.274 165 P C -2.683 174.677 177.300 0.100 0.000 1.237 165 P CA -1.270 61.907 63.100 0.127 0.000 0.793 165 P CB 0.023 31.818 31.700 0.157 0.000 0.977 166 P HA 0.044 nan 4.420 nan 0.000 0.265 166 P C -0.373 176.968 177.300 0.068 0.000 1.187 166 P CA 0.586 63.728 63.100 0.069 0.000 0.766 166 P CB 0.156 31.888 31.700 0.054 0.000 0.820 167 E N 3.136 123.358 120.200 0.037 0.000 1.998 167 E HA 0.104 4.454 4.350 -0.000 0.000 0.257 167 E C 0.044 176.602 176.600 -0.069 0.000 1.038 167 E CA -0.399 56.001 56.400 0.001 0.000 0.869 167 E CB 0.301 29.990 29.700 -0.018 0.000 1.135 167 E HN 0.328 nan 8.360 nan 0.000 0.430 168 K N 1.220 121.549 120.400 -0.118 0.000 2.179 168 K HA 0.336 4.656 4.320 -0.000 0.000 0.238 168 K C -0.315 175.987 176.600 -0.497 0.000 1.033 168 K CA -0.556 55.578 56.287 -0.256 0.000 0.926 168 K CB 0.812 33.086 32.500 -0.377 0.000 1.151 168 K HN 0.201 nan 8.250 nan 0.000 0.492 169 W N 0.409 121.493 121.300 -0.361 0.000 2.496 169 W HA 0.324 4.984 4.660 -0.000 0.000 0.327 169 W C -0.674 175.644 176.519 -0.336 0.000 1.086 169 W CA -0.115 57.102 57.345 -0.213 0.000 1.222 169 W CB 0.685 30.128 29.460 -0.027 0.000 1.304 169 W HN 0.363 nan 8.180 nan 0.000 0.547 170 Y N 2.491 123.009 120.300 0.362 0.000 2.462 170 Y HA 0.512 5.062 4.550 -0.000 0.000 0.346 170 Y C -0.406 175.627 175.900 0.223 0.000 0.976 170 Y CA -1.289 56.986 58.100 0.291 0.000 1.044 170 Y CB 1.591 40.109 38.460 0.095 0.000 1.230 170 Y HN 0.151 nan 8.280 nan 0.000 0.455 171 L N 4.118 125.593 121.223 0.421 0.000 2.262 171 L HA 0.661 5.001 4.340 -0.000 0.000 0.288 171 L C -1.435 175.438 176.870 0.004 0.000 1.035 171 L CA -0.749 54.184 54.840 0.155 0.000 0.820 171 L CB 0.437 42.645 42.059 0.248 0.000 1.204 171 L HN 0.481 nan 8.230 nan 0.000 0.424 172 V N 5.001 124.679 119.914 -0.394 0.000 2.398 172 V HA 0.741 4.860 4.120 -0.000 0.000 0.286 172 V C 0.281 176.139 176.094 -0.392 0.000 1.026 172 V CA -0.350 61.672 62.300 -0.465 0.000 0.868 172 V CB 1.235 32.499 31.823 -0.931 0.000 0.982 172 V HN 0.870 nan 8.190 nan 0.000 0.443 173 A N 3.745 126.488 122.820 -0.128 0.000 2.423 173 A HA 0.877 5.197 4.320 -0.000 0.000 0.304 173 A C -1.047 176.586 177.584 0.082 0.000 1.104 173 A CA -0.619 51.397 52.037 -0.034 0.000 0.757 173 A CB 1.554 20.526 19.000 -0.046 0.000 1.313 173 A HN 1.020 nan 8.150 nan 0.000 0.423 174 H N 1.522 120.607 119.070 0.024 0.000 2.966 174 H HA 0.442 4.998 4.556 -0.000 0.000 0.347 174 H C -2.384 173.012 175.328 0.113 0.000 1.048 174 H CA -1.869 54.220 56.048 0.068 0.000 1.295 174 H CB 2.815 32.628 29.762 0.084 0.000 1.744 174 H HN 0.388 nan 8.280 nan 0.000 0.513 175 P HA 0.142 nan 4.420 nan 0.000 0.249 175 P C 0.787 178.301 177.300 0.356 0.000 1.229 175 P CA 1.516 64.886 63.100 0.451 0.000 0.788 175 P CB 0.744 32.700 31.700 0.426 0.000 1.072 176 G N -1.022 108.016 108.800 0.397 0.000 2.259 176 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.217 176 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.217 176 G C -0.044 174.963 174.900 0.178 0.000 1.001 176 G CA -0.049 45.083 45.100 0.053 0.000 0.627 176 G HN 0.406 nan 8.290 nan 0.000 0.501 177 V N 2.115 122.218 119.914 0.315 0.000 2.637 177 V HA 0.587 4.707 4.120 -0.000 0.000 0.296 177 V C 0.391 176.617 176.094 0.220 0.000 1.046 177 V CA 0.593 63.015 62.300 0.203 0.000 1.066 177 V CB 1.550 33.450 31.823 0.128 0.000 0.968 177 V HN 0.441 nan 8.190 nan 0.000 0.483 178 S N 7.769 123.538 115.700 0.116 0.000 2.423 178 S HA 0.524 4.993 4.470 -0.000 0.000 0.317 178 S C -0.268 174.313 174.600 -0.032 0.000 1.065 178 S CA -0.305 57.940 58.200 0.075 0.000 1.111 178 S CB 0.269 63.521 63.200 0.086 0.000 0.968 178 S HN 0.565 nan 8.310 nan 0.000 0.474 179 I N 5.282 125.756 120.570 -0.159 0.000 2.312 179 I HA 0.273 4.443 4.170 -0.000 0.000 0.291 179 I C -2.267 173.805 176.117 -0.075 0.000 1.031 179 I CA -2.356 58.807 61.300 -0.228 0.000 1.293 179 I CB 0.870 38.570 38.000 -0.501 0.000 1.403 179 I HN 0.267 nan 8.210 nan 0.000 0.484 180 P HA 0.141 nan 4.420 nan 0.000 0.276 180 P C 0.763 178.083 177.300 0.034 0.000 1.235 180 P CA -0.215 62.904 63.100 0.032 0.000 0.772 180 P CB 0.729 32.464 31.700 0.057 0.000 0.871 181 T N 4.793 119.377 114.554 0.050 0.000 2.620 181 T HA -0.146 4.203 4.350 -0.000 0.000 0.267 181 T C -0.752 174.030 174.700 0.137 0.000 1.044 181 T CA 2.153 64.307 62.100 0.091 0.000 1.161 181 T CB -1.870 67.085 68.868 0.146 0.000 0.862 181 T HN 0.541 nan 8.240 nan 0.000 0.438 182 P HA -0.002 nan 4.420 nan 0.000 0.219 182 P C 1.617 178.981 177.300 0.108 0.000 1.146 182 P CA 0.703 63.875 63.100 0.119 0.000 0.808 182 P CB -0.333 31.407 31.700 0.065 0.000 0.779 183 V N 0.277 120.243 119.914 0.087 0.000 2.407 183 V HA -0.205 3.914 4.120 -0.000 0.000 0.248 183 V C 2.587 178.724 176.094 0.071 0.000 1.055 183 V CA 1.461 63.818 62.300 0.094 0.000 1.049 183 V CB -0.929 30.979 31.823 0.142 0.000 0.662 183 V HN 0.014 nan 8.190 nan 0.000 0.455 184 I N -1.017 119.561 120.570 0.013 0.000 2.277 184 I HA -0.110 4.060 4.170 -0.000 0.000 0.243 184 I C 2.339 178.363 176.117 -0.154 0.000 1.094 184 I CA 1.676 62.919 61.300 -0.095 0.000 1.393 184 I CB -1.138 36.722 38.000 -0.233 0.000 1.078 184 I HN 0.250 nan 8.210 nan 0.000 0.417 185 F N 1.407 121.293 119.950 -0.107 0.000 2.269 185 F HA -0.145 4.382 4.527 -0.000 0.000 0.301 185 F C 2.238 177.986 175.800 -0.087 0.000 1.082 185 F CA 1.106 58.969 58.000 -0.229 0.000 1.360 185 F CB -0.066 38.787 39.000 -0.245 0.000 1.041 185 F HN 0.016 nan 8.300 nan 0.000 0.512 186 K N -0.281 120.218 120.400 0.165 0.000 2.444 186 K HA -0.039 4.280 4.320 -0.000 0.000 0.193 186 K C 0.095 176.751 176.600 0.093 0.000 1.024 186 K CA -0.001 56.371 56.287 0.142 0.000 1.077 186 K CB -0.144 32.420 32.500 0.107 0.000 0.833 186 K HN 0.094 nan 8.250 nan 0.000 0.517 187 D N 1.594 122.030 120.400 0.059 0.000 2.390 187 D HA 0.019 4.659 4.640 -0.000 0.000 0.249 187 D C -1.876 174.451 176.300 0.045 0.000 1.144 187 D CA -1.691 52.330 54.000 0.035 0.000 0.880 187 D CB 1.601 42.405 40.800 0.007 0.000 1.182 187 D HN -0.099 nan 8.370 nan 0.000 0.451 188 P HA -0.070 nan 4.420 nan 0.000 0.220 188 P C 0.463 177.784 177.300 0.034 0.000 1.148 188 P CA 0.974 64.098 63.100 0.041 0.000 0.803 188 P CB 0.323 32.040 31.700 0.027 0.000 0.782 189 E N -1.291 118.921 120.200 0.020 0.000 2.479 189 E HA 0.060 4.410 4.350 -0.000 0.000 0.193 189 E C 0.321 176.929 176.600 0.012 0.000 1.049 189 E CA -0.440 55.969 56.400 0.014 0.000 0.870 189 E CB -0.171 29.530 29.700 0.003 0.000 0.944 189 E HN 0.121 nan 8.360 nan 0.000 0.492 190 L N 2.320 123.551 121.223 0.013 0.000 2.455 190 L HA 0.125 4.465 4.340 -0.000 0.000 0.272 190 L C -2.411 174.477 176.870 0.029 0.000 1.174 190 L CA -1.565 53.272 54.840 -0.004 0.000 0.869 190 L CB 0.308 42.346 42.059 -0.036 0.000 1.130 190 L HN -0.222 nan 8.230 nan 0.000 0.474 191 P HA 0.131 nan 4.420 nan 0.000 0.263 191 P C -0.644 176.710 177.300 0.090 0.000 1.195 191 P CA 0.348 63.479 63.100 0.052 0.000 0.762 191 P CB 0.387 32.116 31.700 0.048 0.000 0.799 192 R N 2.403 122.969 120.500 0.110 0.000 2.566 192 R HA 0.144 4.484 4.340 -0.000 0.000 0.388 192 R C 0.333 176.707 176.300 0.124 0.000 0.989 192 R CA 0.070 56.269 56.100 0.165 0.000 1.164 192 R CB 0.107 30.526 30.300 0.199 0.000 1.459 192 R HN 0.604 nan 8.270 nan 0.000 0.553 193 N N -0.941 117.812 118.700 0.088 0.000 2.377 193 N HA 0.062 4.802 4.740 -0.000 0.000 0.259 193 N C -0.724 174.814 175.510 0.047 0.000 1.332 193 N CA -0.401 52.687 53.050 0.063 0.000 0.877 193 N CB 0.919 39.434 38.487 0.045 0.000 1.299 193 N HN -0.254 nan 8.380 nan 0.000 0.501 194 T N 3.037 117.626 114.554 0.059 0.000 2.902 194 T HA 0.130 4.480 4.350 -0.000 0.000 0.301 194 T C -2.348 172.356 174.700 0.006 0.000 1.012 194 T CA -0.385 61.731 62.100 0.026 0.000 1.151 194 T CB 0.789 69.692 68.868 0.058 0.000 0.946 194 T HN 0.165 nan 8.240 nan 0.000 0.542 195 P HA 0.114 nan 4.420 nan 0.000 0.266 195 P C -0.062 177.218 177.300 -0.034 0.000 1.195 195 P CA -0.198 62.884 63.100 -0.030 0.000 0.768 195 P CB 0.434 32.104 31.700 -0.050 0.000 0.838 196 K N 3.640 124.040 120.400 0.001 0.000 2.368 196 K HA 0.224 4.544 4.320 -0.000 0.000 0.282 196 K C 0.452 177.050 176.600 -0.003 0.000 1.035 196 K CA 0.179 56.481 56.287 0.026 0.000 0.973 196 K CB 0.555 33.086 32.500 0.052 0.000 0.957 196 K HN 0.419 nan 8.250 nan 0.000 0.474 197 R N 0.330 120.830 120.500 -0.000 0.000 2.912 197 R HA 0.232 4.571 4.340 -0.000 0.000 0.262 197 R C -0.434 175.850 176.300 -0.027 0.000 1.057 197 R CA -0.791 55.284 56.100 -0.043 0.000 0.981 197 R CB 1.796 32.024 30.300 -0.119 0.000 1.201 197 R HN 0.748 nan 8.270 nan 0.000 0.484 198 S N 0.179 115.837 115.700 -0.070 0.000 2.592 198 S HA 0.156 4.626 4.470 -0.000 0.000 0.271 198 S C 1.471 175.945 174.600 -0.210 0.000 1.326 198 S CA -0.604 57.526 58.200 -0.117 0.000 1.024 198 S CB 0.467 63.612 63.200 -0.091 0.000 0.921 198 S HN 0.601 nan 8.310 nan 0.000 0.527 199 I N 1.159 121.497 120.570 -0.387 0.000 2.151 199 I HA -0.196 3.974 4.170 -0.000 0.000 0.243 199 I C 2.560 178.561 176.117 -0.194 0.000 1.080 199 I CA 1.606 62.594 61.300 -0.521 0.000 1.339 199 I CB -0.428 37.219 38.000 -0.588 0.000 1.039 199 I HN 0.704 nan 8.210 nan 0.000 0.409 200 E N 0.283 120.406 120.200 -0.128 0.000 2.110 200 E HA -0.167 4.183 4.350 -0.000 0.000 0.193 200 E C 2.231 178.816 176.600 -0.024 0.000 0.988 200 E CA 1.632 58.003 56.400 -0.049 0.000 0.804 200 E CB -0.504 29.172 29.700 -0.041 0.000 0.745 200 E HN 0.475 nan 8.360 nan 0.000 0.458 201 T N 1.768 116.292 114.554 -0.051 0.000 2.777 201 T HA -0.026 4.324 4.350 -0.000 0.000 0.266 201 T C 2.110 176.784 174.700 -0.042 0.000 1.040 201 T CA 0.556 62.629 62.100 -0.044 0.000 1.141 201 T CB -0.133 68.695 68.868 -0.066 0.000 0.868 201 T HN 0.070 nan 8.240 nan 0.000 0.444 202 L N 0.510 121.686 121.223 -0.078 0.000 2.093 202 L HA 0.007 4.347 4.340 -0.000 0.000 0.208 202 L C 2.315 179.223 176.870 0.063 0.000 1.085 202 L CA 1.033 55.784 54.840 -0.148 0.000 0.755 202 L CB -0.493 41.427 42.059 -0.231 0.000 0.904 202 L HN 0.267 nan 8.230 nan 0.000 0.435 203 L N -0.589 120.754 121.223 0.200 0.000 2.275 203 L HA -0.189 4.151 4.340 -0.000 0.000 0.215 203 L C 2.277 179.358 176.870 0.352 0.000 1.119 203 L CA 1.147 56.229 54.840 0.403 0.000 0.790 203 L CB -0.275 41.942 42.059 0.263 0.000 0.919 203 L HN 0.218 nan 8.230 nan 0.000 0.443 204 K N -1.433 119.080 120.400 0.189 0.000 2.334 204 K HA 0.059 4.378 4.320 -0.000 0.000 0.195 204 K C 0.879 177.535 176.600 0.094 0.000 1.045 204 K CA -0.193 56.159 56.287 0.108 0.000 1.004 204 K CB 0.412 32.942 32.500 0.050 0.000 0.837 204 K HN 0.223 nan 8.250 nan 0.000 0.510 205 C N 2.452 121.824 119.300 0.121 0.000 2.649 205 C HA 0.069 4.529 4.460 -0.000 0.000 0.377 205 C C 0.576 175.677 174.990 0.184 0.000 1.321 205 C CA -0.584 58.489 59.018 0.092 0.000 2.368 205 C CB 0.225 27.970 27.740 0.009 0.000 2.597 205 C HN 0.436 nan 8.230 nan 0.000 0.678 206 E N 1.979 122.255 120.200 0.126 0.000 2.415 206 E HA 0.119 4.469 4.350 -0.000 0.000 0.263 206 E C -0.988 175.845 176.600 0.388 0.000 0.995 206 E CA -0.107 56.384 56.400 0.153 0.000 0.915 206 E CB 0.310 30.060 29.700 0.083 0.000 0.951 206 E HN 0.496 nan 8.360 nan 0.000 0.449 207 F N 2.740 122.774 119.950 0.140 0.000 2.456 207 F HA 0.175 4.702 4.527 -0.000 0.000 0.358 207 F C 0.877 176.774 175.800 0.161 0.000 1.095 207 F CA -0.666 57.465 58.000 0.219 0.000 1.216 207 F CB 0.972 40.139 39.000 0.279 0.000 1.125 207 F HN 0.401 nan 8.300 nan 0.000 0.549 208 S N 2.349 118.236 115.700 0.312 0.000 2.638 208 S HA 0.565 5.035 4.470 -0.000 0.000 0.274 208 S C -1.335 173.222 174.600 -0.072 0.000 1.157 208 S CA -1.039 57.246 58.200 0.143 0.000 0.826 208 S CB 2.504 65.816 63.200 0.186 0.000 1.139 208 S HN 0.485 nan 8.310 nan 0.000 0.474 209 N N 0.310 118.968 118.700 -0.069 0.000 2.483 209 N HA 0.328 5.068 4.740 -0.000 0.000 0.267 209 N C -0.426 175.033 175.510 -0.085 0.000 0.998 209 N CA -0.405 52.560 53.050 -0.141 0.000 0.918 209 N CB 1.583 40.004 38.487 -0.110 0.000 1.215 209 N HN 0.617 nan 8.380 nan 0.000 0.500 210 D N 1.875 122.229 120.400 -0.076 0.000 2.265 210 D HA -0.077 4.563 4.640 -0.000 0.000 0.208 210 D C 1.230 177.487 176.300 -0.071 0.000 0.977 210 D CA 0.935 54.928 54.000 -0.012 0.000 0.871 210 D CB 0.145 40.970 40.800 0.043 0.000 0.925 210 D HN 0.541 nan 8.370 nan 0.000 0.485 211 C N 0.112 119.332 119.300 -0.133 0.000 2.514 211 C HA 0.030 4.490 4.460 -0.000 0.000 0.271 211 C C 2.462 177.383 174.990 -0.114 0.000 1.399 211 C CA -0.380 58.531 59.018 -0.179 0.000 1.765 211 C CB -0.609 26.968 27.740 -0.271 0.000 1.893 211 C HN 0.401 nan 8.230 nan 0.000 0.531 212 E N 0.926 121.075 120.200 -0.085 0.000 2.058 212 E HA -0.218 4.131 4.350 -0.000 0.000 0.194 212 E C 2.178 178.759 176.600 -0.033 0.000 0.997 212 E CA 1.459 57.822 56.400 -0.061 0.000 0.801 212 E CB -0.132 29.532 29.700 -0.061 0.000 0.746 212 E HN 0.383 nan 8.360 nan 0.000 0.450 213 V N 0.925 120.823 119.914 -0.026 0.000 2.332 213 V HA -0.247 3.873 4.120 -0.000 0.000 0.248 213 V C 2.090 178.180 176.094 -0.006 0.000 1.055 213 V CA 1.544 63.836 62.300 -0.012 0.000 1.038 213 V CB -0.310 31.508 31.823 -0.009 0.000 0.651 213 V HN 0.346 nan 8.190 nan 0.000 0.450 214 I N 0.477 121.038 120.570 -0.015 0.000 2.193 214 I HA -0.114 4.056 4.170 -0.000 0.000 0.240 214 I C 2.828 178.977 176.117 0.053 0.000 1.084 214 I CA 1.864 63.164 61.300 -0.001 0.000 1.365 214 I CB -1.925 36.057 38.000 -0.030 0.000 1.064 214 I HN 0.385 nan 8.210 nan 0.000 0.410 215 A N 0.838 123.691 122.820 0.055 0.000 1.917 215 A HA -0.236 4.084 4.320 -0.000 0.000 0.219 215 A C 2.499 180.197 177.584 0.190 0.000 1.182 215 A CA 1.612 53.737 52.037 0.147 0.000 0.633 215 A CB -0.652 18.352 19.000 0.007 0.000 0.819 215 A HN 0.324 nan 8.150 nan 0.000 0.448 216 R N -0.782 119.770 120.500 0.087 0.000 2.073 216 R HA -0.115 4.225 4.340 -0.000 0.000 0.234 216 R C 2.393 178.733 176.300 0.067 0.000 1.134 216 R CA 1.651 57.797 56.100 0.076 0.000 0.952 216 R CB -0.266 30.053 30.300 0.033 0.000 0.850 216 R HN 0.518 nan 8.270 nan 0.000 0.433 217 K N 0.162 120.584 120.400 0.036 0.000 2.057 217 K HA -0.094 4.226 4.320 -0.000 0.000 0.206 217 K C 1.964 178.537 176.600 -0.045 0.000 1.050 217 K CA 1.076 57.362 56.287 -0.002 0.000 0.935 217 K CB 0.187 32.679 32.500 -0.012 0.000 0.715 217 K HN 0.024 nan 8.250 nan 0.000 0.439 218 R N -0.591 119.872 120.500 -0.063 0.000 2.246 218 R HA 0.056 4.395 4.340 -0.000 0.000 0.199 218 R C 0.058 175.994 176.300 -0.605 0.000 0.984 218 R CA 0.506 56.415 56.100 -0.318 0.000 1.015 218 R CB 0.204 30.282 30.300 -0.370 0.000 0.930 218 R HN 0.050 nan 8.270 nan 0.000 0.475 219 F N 0.035 119.985 119.950 -0.001 0.000 2.646 219 F HA 0.437 4.964 4.527 -0.000 0.000 0.364 219 F C 1.362 177.176 175.800 0.023 0.000 1.137 219 F CA -0.821 57.186 58.000 0.011 0.000 1.085 219 F CB 1.271 40.278 39.000 0.012 0.000 1.331 219 F HN -0.331 nan 8.300 nan 0.000 0.472 220 R N 1.156 121.728 120.500 0.120 0.000 2.119 220 R HA -0.185 4.155 4.340 -0.000 0.000 0.246 220 R C 1.510 177.892 176.300 0.136 0.000 1.146 220 R CA 2.042 58.197 56.100 0.092 0.000 0.962 220 R CB 0.060 30.385 30.300 0.041 0.000 0.863 220 R HN 0.675 nan 8.270 nan 0.000 0.442 221 E N -0.318 119.978 120.200 0.161 0.000 2.152 221 E HA -0.120 4.230 4.350 -0.000 0.000 0.192 221 E C 1.999 178.757 176.600 0.265 0.000 0.983 221 E CA 1.080 57.597 56.400 0.195 0.000 0.818 221 E CB 0.108 29.901 29.700 0.155 0.000 0.758 221 E HN 0.158 nan 8.360 nan 0.000 0.467 222 V N 1.745 121.787 119.914 0.213 0.000 2.358 222 V HA -0.245 3.874 4.120 -0.000 0.000 0.246 222 V C 2.109 178.292 176.094 0.148 0.000 1.047 222 V CA 2.081 64.471 62.300 0.150 0.000 1.035 222 V CB -0.497 31.375 31.823 0.083 0.000 0.658 222 V HN 0.216 nan 8.190 nan 0.000 0.452 223 D N 0.486 120.974 120.400 0.147 0.000 2.123 223 D HA -0.184 4.456 4.640 -0.000 0.000 0.196 223 D C 2.107 178.499 176.300 0.153 0.000 0.992 223 D CA 1.716 55.785 54.000 0.114 0.000 0.833 223 D CB -0.149 40.705 40.800 0.090 0.000 0.954 223 D HN 0.377 nan 8.370 nan 0.000 0.455 224 A N -0.266 122.696 122.820 0.237 0.000 1.898 224 A HA -0.094 4.226 4.320 -0.000 0.000 0.216 224 A C 2.549 180.430 177.584 0.495 0.000 1.181 224 A CA 1.516 53.784 52.037 0.386 0.000 0.620 224 A CB -0.799 18.503 19.000 0.504 0.000 0.819 224 A HN 0.211 nan 8.150 nan 0.000 0.442 225 V N -0.292 119.868 119.914 0.411 0.000 2.343 225 V HA -0.227 3.893 4.120 -0.000 0.000 0.247 225 V C 2.485 178.695 176.094 0.193 0.000 1.051 225 V CA 1.927 64.386 62.300 0.264 0.000 1.036 225 V CB -0.724 31.204 31.823 0.174 0.000 0.654 225 V HN 0.539 nan 8.190 nan 0.000 0.451 226 L N 0.065 121.368 121.223 0.132 0.000 2.017 226 L HA -0.118 4.222 4.340 -0.000 0.000 0.208 226 L C 2.593 179.501 176.870 0.063 0.000 1.073 226 L CA 2.058 56.935 54.840 0.060 0.000 0.745 226 L CB -1.003 41.067 42.059 0.019 0.000 0.894 226 L HN 0.310 nan 8.230 nan 0.000 0.432 227 S N -1.424 114.317 115.700 0.069 0.000 2.370 227 S HA -0.245 4.225 4.470 -0.000 0.000 0.226 227 S C 1.654 176.221 174.600 -0.054 0.000 1.033 227 S CA 1.761 59.944 58.200 -0.029 0.000 1.011 227 S CB -0.610 62.545 63.200 -0.076 0.000 0.852 227 S HN 0.565 nan 8.310 nan 0.000 0.457 228 W N 1.606 122.930 121.300 0.040 0.000 2.379 228 W HA 0.062 4.722 4.660 -0.000 0.000 0.307 228 W C 2.072 178.645 176.519 0.090 0.000 1.200 228 W CA 0.463 57.837 57.345 0.048 0.000 1.297 228 W CB -0.497 28.983 29.460 0.034 0.000 1.140 228 W HN 0.208 nan 8.180 nan 0.000 0.507 229 L N -0.203 121.212 121.223 0.320 0.000 2.083 229 L HA -0.215 4.125 4.340 -0.000 0.000 0.209 229 L C 2.137 179.108 176.870 0.168 0.000 1.083 229 L CA 0.999 56.013 54.840 0.290 0.000 0.752 229 L CB -0.866 41.286 42.059 0.155 0.000 0.899 229 L HN 0.051 nan 8.230 nan 0.000 0.433 230 L N -0.496 120.753 121.223 0.042 0.000 2.353 230 L HA -0.155 4.185 4.340 -0.000 0.000 0.220 230 L C 2.417 179.226 176.870 -0.102 0.000 1.133 230 L CA 0.582 55.400 54.840 -0.037 0.000 0.798 230 L CB -0.380 41.644 42.059 -0.060 0.000 0.922 230 L HN 0.281 nan 8.230 nan 0.000 0.445 231 E N -0.618 119.460 120.200 -0.203 0.000 2.274 231 E HA -0.155 4.195 4.350 -0.000 0.000 0.194 231 E C 1.493 177.816 176.600 -0.461 0.000 0.996 231 E CA 1.264 57.408 56.400 -0.428 0.000 0.840 231 E CB 0.084 29.363 29.700 -0.702 0.000 0.772 231 E HN 0.625 nan 8.360 nan 0.000 0.491 232 Y N -0.719 119.625 120.300 0.073 0.000 2.581 232 Y HA 0.424 4.974 4.550 -0.000 0.000 0.271 232 Y C 0.927 176.860 175.900 0.054 0.000 1.100 232 Y CA 0.145 58.316 58.100 0.119 0.000 1.281 232 Y CB 0.913 39.512 38.460 0.231 0.000 1.237 232 Y HN -0.076 nan 8.280 nan 0.000 0.514 233 A N -0.614 122.249 122.820 0.071 0.000 2.544 233 A HA 0.543 4.863 4.320 -0.000 0.000 0.291 233 A C -3.067 174.433 177.584 -0.140 0.000 1.055 233 A CA -1.486 50.471 52.037 -0.135 0.000 0.651 233 A CB 0.167 18.835 19.000 -0.554 0.000 1.296 233 A HN -0.220 nan 8.150 nan 0.000 0.431 234 P HA 0.332 nan 4.420 nan 0.000 0.263 234 P C -0.540 176.675 177.300 -0.142 0.000 1.195 234 P CA 0.687 63.718 63.100 -0.116 0.000 0.762 234 P CB 0.695 32.342 31.700 -0.088 0.000 0.799 235 S N 3.439 119.044 115.700 -0.158 0.000 2.546 235 S HA 0.700 5.170 4.470 -0.000 0.000 0.274 235 S C -0.521 173.875 174.600 -0.340 0.000 1.121 235 S CA -0.891 57.158 58.200 -0.252 0.000 0.887 235 S CB 2.144 65.258 63.200 -0.143 0.000 1.094 235 S HN 0.332 nan 8.310 nan 0.000 0.474 236 R N 0.389 120.500 120.500 -0.649 0.000 2.710 236 R HA 0.446 4.786 4.340 -0.000 0.000 0.270 236 R C -1.607 174.343 176.300 -0.583 0.000 1.021 236 R CA -0.973 54.798 56.100 -0.549 0.000 0.889 236 R CB 1.206 31.213 30.300 -0.488 0.000 1.243 236 R HN 0.463 nan 8.270 nan 0.000 0.464 237 L N 0.706 121.765 121.223 -0.274 0.000 2.461 237 L HA 0.218 4.558 4.340 -0.000 0.000 0.272 237 L C 0.109 176.967 176.870 -0.020 0.000 1.197 237 L CA 1.001 55.754 54.840 -0.144 0.000 0.836 237 L CB 1.199 43.194 42.059 -0.106 0.000 1.105 237 L HN 0.654 nan 8.230 nan 0.000 0.477 238 T N 3.249 117.857 114.554 0.090 0.000 2.888 238 T HA 0.643 4.993 4.350 -0.000 0.000 0.284 238 T C 0.497 175.209 174.700 0.019 0.000 1.017 238 T CA 0.193 62.388 62.100 0.158 0.000 1.022 238 T CB 0.861 69.862 68.868 0.222 0.000 1.013 238 T HN 1.195 nan 8.240 nan 0.000 0.465 239 G N 2.910 111.701 108.800 -0.016 0.000 2.614 239 G HA2 -0.325 3.634 3.960 -0.000 0.000 0.303 239 G HA3 -0.325 3.634 3.960 -0.000 0.000 0.303 239 G C 0.972 175.812 174.900 -0.100 0.000 1.270 239 G CA 0.904 45.984 45.100 -0.033 0.000 0.988 239 G HN 1.454 nan 8.290 nan 0.000 0.551 240 T N 0.942 115.428 114.554 -0.113 0.000 3.206 240 T HA 0.536 4.886 4.350 -0.000 0.000 0.253 240 T C 1.338 175.935 174.700 -0.171 0.000 1.042 240 T CA 1.676 63.659 62.100 -0.195 0.000 0.931 240 T CB -1.183 67.545 68.868 -0.234 0.000 1.029 240 T HN 2.690 nan 8.240 nan 0.000 0.564 241 G N 0.271 108.987 108.800 -0.140 0.000 2.760 241 G HA2 0.056 4.016 3.960 -0.000 0.000 0.246 241 G HA3 0.056 4.016 3.960 -0.000 0.000 0.246 241 G C 0.705 175.471 174.900 -0.223 0.000 1.359 241 G CA -0.491 44.498 45.100 -0.185 0.000 0.861 241 G HN 0.850 nan 8.290 nan 0.000 0.541 242 A N -1.009 121.596 122.820 -0.359 0.000 2.206 242 A HA 0.383 4.703 4.320 -0.000 0.000 0.211 242 A C 1.664 179.031 177.584 -0.362 0.000 1.158 242 A CA 1.634 53.406 52.037 -0.442 0.000 0.761 242 A CB -0.504 18.123 19.000 -0.622 0.000 0.801 242 A HN 1.562 nan 8.150 nan 0.000 0.473 243 C N -0.047 119.084 119.300 -0.282 0.000 2.657 243 C HA 0.432 4.891 4.460 -0.000 0.000 0.420 243 C C 0.486 175.452 174.990 -0.040 0.000 1.323 243 C CA -0.247 58.703 59.018 -0.113 0.000 1.894 243 C CB -0.037 27.711 27.740 0.013 0.000 2.681 243 C HN 0.332 nan 8.230 nan 0.000 0.613 244 V N 3.771 123.676 119.914 -0.015 0.000 2.735 244 V HA 0.639 4.759 4.120 -0.000 0.000 0.310 244 V C -0.377 175.733 176.094 0.027 0.000 1.061 244 V CA -0.445 61.828 62.300 -0.044 0.000 0.913 244 V CB 1.528 33.314 31.823 -0.063 0.000 1.005 244 V HN 0.756 nan 8.190 nan 0.000 0.428 245 F N 1.873 121.799 119.950 -0.040 0.000 2.546 245 F HA 0.990 5.517 4.527 -0.000 0.000 0.320 245 F C -0.071 175.761 175.800 0.055 0.000 1.076 245 F CA -1.237 56.758 58.000 -0.008 0.000 0.928 245 F CB 1.735 40.703 39.000 -0.053 0.000 1.189 245 F HN 0.571 nan 8.300 nan 0.000 0.465 246 A N 2.275 125.250 122.820 0.258 0.000 2.331 246 A HA 0.607 4.926 4.320 -0.000 0.000 0.320 246 A C -0.883 176.741 177.584 0.067 0.000 1.138 246 A CA -0.824 51.254 52.037 0.069 0.000 0.790 246 A CB 0.676 19.711 19.000 0.058 0.000 1.206 246 A HN 0.846 nan 8.150 nan 0.000 0.470 247 E N 1.295 121.405 120.200 -0.149 0.000 2.216 247 E HA 0.577 4.926 4.350 -0.000 0.000 0.279 247 E C -1.545 174.682 176.600 -0.622 0.000 0.997 247 E CA -0.003 56.282 56.400 -0.192 0.000 0.817 247 E CB 1.320 31.031 29.700 0.017 0.000 1.096 247 E HN 0.514 nan 8.360 nan 0.000 0.393 248 F N 0.671 120.595 119.950 -0.043 0.000 2.576 248 F HA 0.199 4.725 4.527 -0.000 0.000 0.313 248 F C 0.946 176.754 175.800 0.014 0.000 1.078 248 F CA -0.877 57.124 58.000 0.001 0.000 0.921 248 F CB 1.707 40.718 39.000 0.019 0.000 1.232 248 F HN 0.339 nan 8.300 nan 0.000 0.459 249 D N 0.010 120.535 120.400 0.207 0.000 2.183 249 D HA -0.011 4.628 4.640 -0.000 0.000 0.203 249 D C 0.835 177.245 176.300 0.184 0.000 0.969 249 D CA 1.345 55.434 54.000 0.149 0.000 0.842 249 D CB 0.186 41.041 40.800 0.092 0.000 0.957 249 D HN 0.590 nan 8.370 nan 0.000 0.484 250 T N -3.274 111.339 114.554 0.097 0.000 2.901 250 T HA 0.321 4.671 4.350 -0.000 0.000 0.293 250 T C 0.786 175.174 174.700 -0.520 0.000 1.084 250 T CA -0.837 61.170 62.100 -0.154 0.000 1.008 250 T CB 2.705 71.485 68.868 -0.148 0.000 1.170 250 T HN -0.148 nan 8.240 nan 0.000 0.509 251 E N 0.614 120.094 120.200 -1.200 0.000 2.106 251 E HA -0.106 4.244 4.350 -0.000 0.000 0.192 251 E C 1.840 178.041 176.600 -0.665 0.000 0.984 251 E CA 1.178 56.734 56.400 -1.406 0.000 0.806 251 E CB -0.139 28.412 29.700 -1.916 0.000 0.750 251 E HN 0.621 nan 8.360 nan 0.000 0.458 252 S N 0.570 115.982 115.700 -0.479 0.000 2.356 252 S HA -0.202 4.268 4.470 -0.000 0.000 0.223 252 S C 1.821 176.236 174.600 -0.309 0.000 1.032 252 S CA 1.364 59.373 58.200 -0.318 0.000 1.005 252 S CB -0.251 62.815 63.200 -0.223 0.000 0.867 252 S HN 0.355 nan 8.310 nan 0.000 0.449 253 E N 0.785 120.808 120.200 -0.295 0.000 2.077 253 E HA -0.148 4.202 4.350 -0.000 0.000 0.193 253 E C 2.167 178.346 176.600 -0.703 0.000 0.989 253 E CA 0.968 57.173 56.400 -0.324 0.000 0.800 253 E CB -0.215 29.415 29.700 -0.117 0.000 0.746 253 E HN 0.472 nan 8.360 nan 0.000 0.452 254 A N 1.384 123.700 122.820 -0.840 0.000 1.902 254 A HA -0.186 4.134 4.320 -0.000 0.000 0.217 254 A C 2.130 179.350 177.584 -0.607 0.000 1.181 254 A CA 1.363 52.748 52.037 -1.087 0.000 0.623 254 A CB -0.421 18.319 19.000 -0.433 0.000 0.818 254 A HN 0.158 nan 8.150 nan 0.000 0.443 255 R N -0.700 119.556 120.500 -0.407 0.000 2.092 255 R HA -0.110 4.230 4.340 -0.000 0.000 0.231 255 R C 2.368 178.507 176.300 -0.268 0.000 1.119 255 R CA 1.419 57.355 56.100 -0.273 0.000 0.970 255 R CB -0.400 29.770 30.300 -0.218 0.000 0.864 255 R HN 0.700 nan 8.270 nan 0.000 0.440 256 Q N 0.266 119.889 119.800 -0.296 0.000 2.050 256 Q HA -0.119 4.221 4.340 -0.000 0.000 0.202 256 Q C 2.242 178.069 176.000 -0.288 0.000 0.980 256 Q CA 1.544 57.201 55.803 -0.243 0.000 0.840 256 Q CB -0.060 28.555 28.738 -0.205 0.000 0.898 256 Q HN 0.118 nan 8.270 nan 0.000 0.424 257 V N 0.889 120.560 119.914 -0.405 0.000 2.343 257 V HA -0.247 3.873 4.120 -0.000 0.000 0.247 257 V C 2.161 178.015 176.094 -0.400 0.000 1.051 257 V CA 1.375 63.381 62.300 -0.490 0.000 1.036 257 V CB -0.536 30.988 31.823 -0.498 0.000 0.654 257 V HN 0.337 nan 8.190 nan 0.000 0.451 258 L N 0.511 121.546 121.223 -0.314 0.000 2.079 258 L HA -0.214 4.126 4.340 -0.000 0.000 0.210 258 L C 2.360 179.110 176.870 -0.199 0.000 1.081 258 L CA 1.992 56.699 54.840 -0.222 0.000 0.752 258 L CB -0.712 41.249 42.059 -0.163 0.000 0.896 258 L HN 0.409 nan 8.230 nan 0.000 0.433 259 E N -1.095 118.991 120.200 -0.190 0.000 2.106 259 E HA -0.244 4.105 4.350 -0.000 0.000 0.192 259 E C 2.088 178.595 176.600 -0.155 0.000 0.984 259 E CA 1.417 57.728 56.400 -0.148 0.000 0.806 259 E CB -0.126 29.499 29.700 -0.125 0.000 0.750 259 E HN 0.683 nan 8.360 nan 0.000 0.458 260 Q N 0.252 119.933 119.800 -0.198 0.000 2.331 260 Q HA 0.134 4.474 4.340 -0.000 0.000 0.203 260 Q C 0.570 176.449 176.000 -0.202 0.000 0.944 260 Q CA 0.157 55.858 55.803 -0.170 0.000 0.892 260 Q CB 0.314 28.951 28.738 -0.169 0.000 0.983 260 Q HN 0.082 nan 8.270 nan 0.000 0.482 261 A N 2.386 125.037 122.820 -0.282 0.000 2.425 261 A HA 0.291 4.611 4.320 -0.000 0.000 0.242 261 A C -2.196 175.131 177.584 -0.427 0.000 1.077 261 A CA -1.176 50.660 52.037 -0.335 0.000 0.781 261 A CB -0.279 18.536 19.000 -0.308 0.000 1.020 261 A HN -0.034 nan 8.150 nan 0.000 0.494 262 P HA 0.005 nan 4.420 nan 0.000 0.266 262 P C 0.715 177.655 177.300 -0.600 0.000 1.195 262 P CA 0.013 62.645 63.100 -0.780 0.000 0.768 262 P CB 0.508 31.307 31.700 -1.502 0.000 0.838 263 E N 3.205 123.216 120.200 -0.315 0.000 2.153 263 E HA -0.155 4.195 4.350 -0.000 0.000 0.194 263 E C 0.985 177.526 176.600 -0.098 0.000 0.988 263 E CA 1.014 57.323 56.400 -0.151 0.000 0.811 263 E CB -0.083 29.600 29.700 -0.028 0.000 0.746 263 E HN 0.638 nan 8.360 nan 0.000 0.466 264 W N 0.226 121.479 121.300 -0.077 0.000 2.961 264 W HA 0.007 4.667 4.660 -0.000 0.000 0.240 264 W C 1.011 177.518 176.519 -0.019 0.000 1.305 264 W CA -0.108 57.213 57.345 -0.039 0.000 1.465 264 W CB -0.540 28.901 29.460 -0.031 0.000 1.135 264 W HN 0.004 nan 8.180 nan 0.000 0.688 265 L N 2.092 123.062 121.223 -0.423 0.000 2.465 265 L HA -0.098 4.241 4.340 -0.000 0.000 0.224 265 L C 0.628 177.462 176.870 -0.060 0.000 1.145 265 L CA 0.880 55.543 54.840 -0.295 0.000 0.834 265 L CB -1.113 40.695 42.059 -0.419 0.000 0.944 265 L HN 0.069 nan 8.230 nan 0.000 0.451 266 N N 1.038 119.723 118.700 -0.024 0.000 2.707 266 N HA -0.145 4.595 4.740 -0.000 0.000 0.253 266 N C 0.572 176.117 175.510 0.058 0.000 0.998 266 N CA 0.869 53.944 53.050 0.042 0.000 0.751 266 N CB -1.211 37.323 38.487 0.077 0.000 0.920 266 N HN 0.429 nan 8.380 nan 0.000 0.539 267 G N -0.078 108.714 108.800 -0.012 0.000 2.476 267 G HA2 0.542 4.502 3.960 -0.000 0.000 0.269 267 G HA3 0.542 4.502 3.960 -0.000 0.000 0.269 267 G C -0.154 174.773 174.900 0.045 0.000 1.195 267 G CA -0.529 44.542 45.100 -0.047 0.000 0.843 267 G HN 0.299 nan 8.290 nan 0.000 0.545 268 F N -0.255 119.664 119.950 -0.052 0.000 2.613 268 F HA 0.770 5.296 4.527 -0.000 0.000 0.314 268 F C -1.020 174.726 175.800 -0.091 0.000 1.075 268 F CA -1.686 56.251 58.000 -0.105 0.000 0.945 268 F CB 1.532 40.386 39.000 -0.243 0.000 1.310 268 F HN 0.395 nan 8.300 nan 0.000 0.467 269 V N 2.010 122.039 119.914 0.193 0.000 2.513 269 V HA 0.933 5.053 4.120 -0.000 0.000 0.299 269 V C -0.334 175.978 176.094 0.363 0.000 1.035 269 V CA -0.227 62.189 62.300 0.193 0.000 0.889 269 V CB 1.099 33.010 31.823 0.147 0.000 0.988 269 V HN 1.292 nan 8.190 nan 0.000 0.440 270 A N 4.088 127.137 122.820 0.382 0.000 2.604 270 A HA 0.680 5.000 4.320 -0.000 0.000 0.295 270 A C -0.979 176.676 177.584 0.119 0.000 1.067 270 A CA -0.789 51.443 52.037 0.325 0.000 0.683 270 A CB 1.631 20.831 19.000 0.334 0.000 1.281 270 A HN 0.693 nan 8.150 nan 0.000 0.407 271 K N 0.982 121.169 120.400 -0.355 0.000 2.205 271 K HA 0.480 4.800 4.320 -0.000 0.000 0.279 271 K C 0.492 176.965 176.600 -0.212 0.000 1.027 271 K CA 0.077 55.876 56.287 -0.814 0.000 0.932 271 K CB 0.930 32.596 32.500 -1.391 0.000 1.032 271 K HN 0.931 nan 8.250 nan 0.000 0.466 272 G N 2.313 111.089 108.800 -0.040 0.000 2.380 272 G HA2 0.397 4.357 3.960 -0.000 0.000 0.262 272 G HA3 0.397 4.357 3.960 -0.000 0.000 0.262 272 G C -0.611 174.293 174.900 0.007 0.000 1.243 272 G CA -0.520 44.664 45.100 0.140 0.000 0.865 272 G HN 0.461 nan 8.290 nan 0.000 0.513 273 V N 0.518 120.462 119.914 0.050 0.000 2.735 273 V HA 0.483 4.603 4.120 -0.000 0.000 0.310 273 V C 0.261 176.430 176.094 0.125 0.000 1.061 273 V CA -1.274 61.060 62.300 0.057 0.000 0.913 273 V CB 2.151 34.000 31.823 0.044 0.000 1.005 273 V HN 0.469 nan 8.190 nan 0.000 0.428 274 N N 1.526 120.282 118.700 0.093 0.000 2.424 274 N HA 0.162 4.902 4.740 -0.000 0.000 0.178 274 N C 0.078 175.677 175.510 0.148 0.000 1.060 274 N CA 0.549 53.663 53.050 0.107 0.000 0.901 274 N CB 0.188 38.721 38.487 0.076 0.000 0.979 274 N HN 0.732 nan 8.380 nan 0.000 0.451 275 L N 0.714 121.978 121.223 0.069 0.000 2.296 275 L HA 0.340 4.679 4.340 -0.000 0.000 0.286 275 L C 0.208 177.000 176.870 -0.131 0.000 1.023 275 L CA -0.558 54.217 54.840 -0.107 0.000 0.812 275 L CB 1.473 43.458 42.059 -0.124 0.000 1.223 275 L HN -0.167 nan 8.230 nan 0.000 0.421 276 S N 6.033 121.465 115.700 -0.448 0.000 2.537 276 S HA 0.192 4.662 4.470 -0.000 0.000 0.286 276 S C -1.550 172.871 174.600 -0.298 0.000 1.299 276 S CA -0.616 57.119 58.200 -0.774 0.000 1.067 276 S CB 0.657 63.129 63.200 -1.215 0.000 0.864 276 S HN 0.663 nan 8.310 nan 0.000 0.494 277 P HA -0.135 nan 4.420 nan 0.000 0.218 277 P C 1.476 178.731 177.300 -0.076 0.000 1.146 277 P CA 0.590 63.631 63.100 -0.097 0.000 0.820 277 P CB 0.044 31.704 31.700 -0.066 0.000 0.778 278 L N -0.774 120.407 121.223 -0.070 0.000 1.994 278 L HA -0.194 4.146 4.340 -0.000 0.000 0.208 278 L C 2.293 179.153 176.870 -0.016 0.000 1.071 278 L CA 2.047 56.882 54.840 -0.008 0.000 0.745 278 L CB -1.579 40.491 42.059 0.018 0.000 0.892 278 L HN 0.123 nan 8.230 nan 0.000 0.431 279 H N -0.877 118.108 119.070 -0.141 0.000 2.389 279 H HA -0.113 4.443 4.556 -0.000 0.000 0.299 279 H C 2.320 177.588 175.328 -0.100 0.000 1.081 279 H CA 1.304 57.286 56.048 -0.110 0.000 1.345 279 H CB 0.106 29.775 29.762 -0.154 0.000 1.393 279 H HN 0.365 nan 8.280 nan 0.000 0.520 280 R N 1.332 121.835 120.500 0.005 0.000 2.081 280 R HA -0.040 4.299 4.340 -0.000 0.000 0.235 280 R C 1.205 177.474 176.300 -0.052 0.000 1.131 280 R CA 0.718 56.801 56.100 -0.029 0.000 0.960 280 R CB -0.047 30.228 30.300 -0.043 0.000 0.856 280 R HN 0.163 nan 8.270 nan 0.000 0.436 283 L N 0.000 121.190 121.223 -0.055 0.000 2.949 283 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 283 L CA 0.000 54.825 54.840 -0.025 0.000 0.813 283 L CB 0.000 42.052 42.059 -0.012 0.000 0.961 283 L HN 0.000 nan 8.230 nan 0.000 0.502