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 2j4l_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIILKISGK FFDEDNVDNL IVLRQSIKEL ADNGFRVGIV TGGGSTARRY DATA SEQUENCE IKLAREIGIG EAYLDLLGIW ASRLNAYLVM FSLQDLAYMH VPQSLEEFIQ DATA SEQUENCE DWSHGKVVVT GGFQPGQSTA AVAALVAEAS SSKTLVVATN VDGVYEKDPR DATA SEQUENCE IYADVKLIPH LTTQDLRKIX XXXXXXXXXX XELLDPLAIK IVERSKIRVI DATA SEQUENCE VMNYRKLNRI IDILKGEEVS SIIEPV 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 0.000 176.369 176.300 0.114 0.000 1.140 1 M CA 0.000 55.251 55.300 -0.081 0.000 0.988 1 M CB 0.000 32.508 32.600 -0.153 0.000 1.302 2 N N 2.784 121.604 118.700 0.199 0.000 2.518 2 N HA 0.718 5.458 4.740 -0.000 0.000 0.283 2 N C -1.186 174.495 175.510 0.284 0.000 1.119 2 N CA -0.182 53.065 53.050 0.327 0.000 0.983 2 N CB 1.868 40.584 38.487 0.380 0.000 1.139 2 N HN 0.694 nan 8.380 nan 0.000 0.465 3 I N 1.408 122.165 120.570 0.312 0.000 2.752 3 I HA 0.378 4.548 4.170 -0.000 0.000 0.295 3 I C -1.557 174.643 176.117 0.138 0.000 1.219 3 I CA -0.743 60.675 61.300 0.196 0.000 1.030 3 I CB 1.545 39.663 38.000 0.196 0.000 1.259 3 I HN 0.197 nan 8.210 nan 0.000 0.423 4 I N 7.523 128.117 120.570 0.041 0.000 2.412 4 I HA 0.409 4.579 4.170 -0.000 0.000 0.296 4 I C -0.612 175.490 176.117 -0.025 0.000 0.987 4 I CA -0.689 60.609 61.300 -0.004 0.000 1.180 4 I CB 1.667 39.612 38.000 -0.092 0.000 1.340 4 I HN 0.496 nan 8.210 nan 0.000 0.455 5 L N 6.428 127.636 121.223 -0.024 0.000 2.316 5 L HA 0.383 4.723 4.340 -0.000 0.000 0.280 5 L C -0.233 176.590 176.870 -0.079 0.000 1.006 5 L CA -0.635 54.172 54.840 -0.054 0.000 0.836 5 L CB 0.930 42.958 42.059 -0.051 0.000 1.221 5 L HN 0.434 nan 8.230 nan 0.000 0.418 6 K N 6.334 126.683 120.400 -0.086 0.000 2.268 6 K HA 0.332 4.652 4.320 -0.000 0.000 0.276 6 K C -0.679 175.864 176.600 -0.095 0.000 1.080 6 K CA -0.621 55.610 56.287 -0.092 0.000 0.910 6 K CB 0.704 33.153 32.500 -0.085 0.000 1.163 6 K HN 0.482 nan 8.250 nan 0.000 0.465 7 I N 3.126 123.621 120.570 -0.125 0.000 2.301 7 I HA 0.038 4.208 4.170 -0.000 0.000 0.292 7 I C 1.063 177.143 176.117 -0.062 0.000 1.046 7 I CA -0.293 60.874 61.300 -0.221 0.000 1.282 7 I CB 0.494 38.230 38.000 -0.440 0.000 1.409 7 I HN 0.495 nan 8.210 nan 0.000 0.484 8 S N 4.503 120.209 115.700 0.011 0.000 2.566 8 S HA 0.123 4.593 4.470 -0.000 0.000 0.280 8 S C 1.620 176.317 174.600 0.161 0.000 1.343 8 S CA 0.314 58.583 58.200 0.115 0.000 1.036 8 S CB 0.981 64.318 63.200 0.229 0.000 0.866 8 S HN 0.857 nan 8.310 nan 0.000 0.526 9 G N 3.345 112.263 108.800 0.198 0.000 2.450 9 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.220 9 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.220 9 G C 1.331 176.395 174.900 0.275 0.000 1.130 9 G CA 0.767 46.038 45.100 0.286 0.000 0.760 9 G HN 0.844 nan 8.290 nan 0.000 0.557 10 K N -0.443 120.077 120.400 0.200 0.000 2.152 10 K HA -0.113 4.207 4.320 -0.000 0.000 0.206 10 K C 2.059 178.674 176.600 0.026 0.000 1.048 10 K CA 1.054 57.444 56.287 0.170 0.000 0.933 10 K CB -0.362 32.295 32.500 0.262 0.000 0.721 10 K HN 0.337 nan 8.250 nan 0.000 0.447 11 F N 0.971 120.649 119.950 -0.453 0.000 2.147 11 F HA -0.267 4.260 4.527 -0.000 0.000 0.301 11 F C 1.465 176.832 175.800 -0.722 0.000 1.084 11 F CA 1.646 59.029 58.000 -1.028 0.000 1.268 11 F CB -0.121 38.066 39.000 -1.354 0.000 1.009 11 F HN -0.079 nan 8.300 nan 0.000 0.486 12 F N -0.393 119.558 119.950 0.003 0.000 2.698 12 F HA 0.024 4.550 4.527 -0.000 0.000 0.295 12 F C 1.966 177.742 175.800 -0.040 0.000 1.124 12 F CA 0.306 58.293 58.000 -0.021 0.000 1.426 12 F CB -0.481 38.561 39.000 0.070 0.000 1.120 12 F HN -0.110 nan 8.300 nan 0.000 0.583 13 D N 0.530 120.998 120.400 0.113 0.000 2.234 13 D HA -0.103 4.537 4.640 -0.000 0.000 0.205 13 D C 1.620 177.934 176.300 0.024 0.000 0.962 13 D CA 0.780 54.830 54.000 0.083 0.000 0.855 13 D CB -0.350 40.504 40.800 0.091 0.000 0.951 13 D HN 0.384 nan 8.370 nan 0.000 0.500 14 E N 0.588 120.766 120.200 -0.036 0.000 2.463 14 E HA -0.120 4.230 4.350 -0.000 0.000 0.201 14 E C -0.230 176.337 176.600 -0.055 0.000 1.045 14 E CA 0.223 56.592 56.400 -0.051 0.000 0.872 14 E CB -0.112 29.529 29.700 -0.099 0.000 0.797 14 E HN 0.161 nan 8.360 nan 0.000 0.538 15 D N 0.744 121.119 120.400 -0.042 0.000 2.792 15 D HA -0.167 4.472 4.640 -0.000 0.000 0.231 15 D C -0.697 175.564 176.300 -0.065 0.000 1.160 15 D CA 0.453 54.442 54.000 -0.019 0.000 0.697 15 D CB -0.753 40.051 40.800 0.007 0.000 1.070 15 D HN 0.104 nan 8.370 nan 0.000 0.426 16 N N -0.100 118.511 118.700 -0.148 0.000 2.408 16 N HA 0.167 4.907 4.740 -0.000 0.000 0.257 16 N C 1.391 176.773 175.510 -0.213 0.000 1.064 16 N CA -0.028 52.910 53.050 -0.186 0.000 0.952 16 N CB 1.565 39.901 38.487 -0.252 0.000 1.093 16 N HN 0.137 nan 8.380 nan 0.000 0.490 17 V N 0.633 120.476 119.914 -0.119 0.000 2.591 17 V HA -0.063 4.057 4.120 -0.000 0.000 0.249 17 V C 1.396 177.427 176.094 -0.105 0.000 1.053 17 V CA 1.154 63.404 62.300 -0.083 0.000 1.068 17 V CB -0.161 31.643 31.823 -0.032 0.000 0.689 17 V HN 0.395 nan 8.190 nan 0.000 0.462 18 D N 1.431 121.767 120.400 -0.107 0.000 2.133 18 D HA -0.243 4.397 4.640 -0.000 0.000 0.192 18 D C 2.056 178.282 176.300 -0.122 0.000 1.001 18 D CA 2.319 56.268 54.000 -0.085 0.000 0.844 18 D CB -0.402 40.355 40.800 -0.071 0.000 0.944 18 D HN 0.701 nan 8.370 nan 0.000 0.447 19 N N 0.102 118.619 118.700 -0.306 0.000 2.039 19 N HA -0.111 4.629 4.740 -0.000 0.000 0.193 19 N C 2.194 177.565 175.510 -0.232 0.000 1.044 19 N CA 0.541 53.254 53.050 -0.562 0.000 0.847 19 N CB -0.154 37.318 38.487 -1.691 0.000 1.030 19 N HN 0.055 nan 8.380 nan 0.000 0.422 20 L N 1.349 122.420 121.223 -0.254 0.000 2.043 20 L HA -0.202 4.138 4.340 -0.000 0.000 0.212 20 L C 2.237 179.172 176.870 0.109 0.000 1.075 20 L CA 0.837 55.732 54.840 0.092 0.000 0.752 20 L CB -0.433 41.665 42.059 0.064 0.000 0.891 20 L HN 0.273 nan 8.230 nan 0.000 0.432 21 I N -0.751 119.843 120.570 0.039 0.000 2.151 21 I HA -0.292 3.878 4.170 -0.000 0.000 0.243 21 I C 2.632 178.788 176.117 0.066 0.000 1.080 21 I CA 1.761 63.088 61.300 0.046 0.000 1.339 21 I CB -1.063 36.948 38.000 0.019 0.000 1.039 21 I HN 0.195 nan 8.210 nan 0.000 0.409 22 V N 0.705 120.666 119.914 0.079 0.000 2.719 22 V HA -0.168 3.952 4.120 -0.000 0.000 0.252 22 V C 2.334 178.496 176.094 0.113 0.000 1.065 22 V CA 1.071 63.427 62.300 0.092 0.000 1.086 22 V CB -0.074 31.810 31.823 0.101 0.000 0.700 22 V HN 0.310 nan 8.190 nan 0.000 0.467 23 L N 1.125 122.452 121.223 0.173 0.000 2.005 23 L HA -0.075 4.265 4.340 -0.000 0.000 0.207 23 L C 2.629 179.540 176.870 0.069 0.000 1.072 23 L CA 2.668 57.572 54.840 0.107 0.000 0.744 23 L CB -1.016 41.108 42.059 0.108 0.000 0.895 23 L HN 0.397 nan 8.230 nan 0.000 0.433 24 R N -1.174 119.380 120.500 0.090 0.000 2.117 24 R HA -0.200 4.140 4.340 -0.000 0.000 0.243 24 R C 2.211 178.544 176.300 0.055 0.000 1.143 24 R CA 1.571 57.715 56.100 0.074 0.000 0.968 24 R CB -0.143 30.206 30.300 0.082 0.000 0.863 24 R HN 0.479 nan 8.270 nan 0.000 0.444 25 Q N 0.064 119.896 119.800 0.052 0.000 2.046 25 Q HA -0.108 4.232 4.340 -0.000 0.000 0.200 25 Q C 2.224 178.241 176.000 0.028 0.000 0.975 25 Q CA 2.086 57.913 55.803 0.039 0.000 0.836 25 Q CB -0.232 28.529 28.738 0.038 0.000 0.896 25 Q HN 0.508 nan 8.270 nan 0.000 0.428 26 S N 0.089 115.802 115.700 0.021 0.000 2.428 26 S HA -0.042 4.428 4.470 -0.000 0.000 0.230 26 S C 1.934 176.526 174.600 -0.012 0.000 1.014 26 S CA 0.353 58.550 58.200 -0.005 0.000 0.957 26 S CB -0.115 63.074 63.200 -0.018 0.000 0.784 26 S HN 0.123 nan 8.310 nan 0.000 0.499 27 I N 2.525 123.100 120.570 0.008 0.000 2.202 27 I HA -0.092 4.078 4.170 -0.000 0.000 0.242 27 I C 2.486 178.620 176.117 0.029 0.000 1.091 27 I CA 1.312 62.623 61.300 0.018 0.000 1.368 27 I CB -1.162 36.860 38.000 0.038 0.000 1.058 27 I HN 0.353 nan 8.210 nan 0.000 0.410 28 K N 0.592 121.013 120.400 0.034 0.000 2.044 28 K HA -0.219 4.101 4.320 -0.000 0.000 0.210 28 K C 1.983 178.607 176.600 0.039 0.000 1.049 28 K CA 1.614 57.925 56.287 0.039 0.000 0.927 28 K CB -0.182 32.340 32.500 0.038 0.000 0.713 28 K HN 0.388 nan 8.250 nan 0.000 0.443 29 E N 0.765 120.981 120.200 0.026 0.000 2.070 29 E HA -0.214 4.136 4.350 -0.000 0.000 0.197 29 E C 2.139 178.762 176.600 0.038 0.000 1.004 29 E CA 1.219 57.633 56.400 0.024 0.000 0.805 29 E CB -0.170 29.529 29.700 -0.002 0.000 0.744 29 E HN 0.253 nan 8.360 nan 0.000 0.451 30 L N 0.444 121.666 121.223 -0.002 0.000 2.046 30 L HA -0.188 4.152 4.340 -0.000 0.000 0.208 30 L C 2.629 179.609 176.870 0.182 0.000 1.077 30 L CA 1.003 55.847 54.840 0.006 0.000 0.747 30 L CB -0.499 41.493 42.059 -0.111 0.000 0.896 30 L HN 0.146 nan 8.230 nan 0.000 0.432 31 A N -0.608 122.282 122.820 0.116 0.000 1.877 31 A HA -0.272 4.048 4.320 -0.000 0.000 0.216 31 A C 2.017 179.668 177.584 0.111 0.000 1.186 31 A CA 1.915 54.019 52.037 0.112 0.000 0.620 31 A CB -0.638 18.403 19.000 0.069 0.000 0.822 31 A HN 0.369 nan 8.150 nan 0.000 0.443 32 D N -0.268 120.189 120.400 0.095 0.000 2.403 32 D HA -0.056 4.584 4.640 -0.000 0.000 0.227 32 D C 0.389 176.752 176.300 0.105 0.000 0.995 32 D CA 0.649 54.698 54.000 0.082 0.000 0.928 32 D CB -0.346 40.492 40.800 0.064 0.000 0.887 32 D HN 0.638 nan 8.370 nan 0.000 0.529 33 N N -1.182 117.623 118.700 0.175 0.000 2.365 33 N HA 0.185 4.925 4.740 -0.000 0.000 0.257 33 N C 0.492 176.080 175.510 0.130 0.000 1.287 33 N CA 0.102 53.269 53.050 0.195 0.000 0.882 33 N CB 1.425 40.108 38.487 0.327 0.000 1.250 33 N HN -0.007 nan 8.380 nan 0.000 0.507 34 G N 1.104 109.956 108.800 0.086 0.000 2.198 34 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.260 34 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.260 34 G C -0.282 174.588 174.900 -0.049 0.000 1.025 34 G CA 0.132 45.227 45.100 -0.009 0.000 0.769 34 G HN 0.301 nan 8.290 nan 0.000 0.507 35 F N 0.417 120.385 119.950 0.029 0.000 2.420 35 F HA 0.565 5.092 4.527 -0.000 0.000 0.342 35 F C 1.230 177.062 175.800 0.052 0.000 1.113 35 F CA -0.763 57.267 58.000 0.050 0.000 1.059 35 F CB 1.111 40.144 39.000 0.055 0.000 1.128 35 F HN -0.066 nan 8.300 nan 0.000 0.475 36 R N 2.259 122.923 120.500 0.273 0.000 2.349 36 R HA 0.656 4.996 4.340 -0.000 0.000 0.299 36 R C -1.281 175.227 176.300 0.346 0.000 1.027 36 R CA -0.710 55.497 56.100 0.178 0.000 0.958 36 R CB 1.682 32.027 30.300 0.075 0.000 1.047 36 R HN 0.374 nan 8.270 nan 0.000 0.468 37 V N 1.621 121.706 119.914 0.286 0.000 2.531 37 V HA 0.488 4.608 4.120 -0.000 0.000 0.301 37 V C 0.293 176.660 176.094 0.454 0.000 1.034 37 V CA -0.884 61.613 62.300 0.329 0.000 0.865 37 V CB 1.994 33.919 31.823 0.170 0.000 0.995 37 V HN 0.954 nan 8.190 nan 0.000 0.424 38 G N 4.172 113.264 108.800 0.486 0.000 2.388 38 G HA2 0.797 4.757 3.960 -0.000 0.000 0.330 38 G HA3 0.797 4.757 3.960 -0.000 0.000 0.330 38 G C -1.049 173.983 174.900 0.220 0.000 1.142 38 G CA -0.520 44.882 45.100 0.503 0.000 0.908 38 G HN 0.593 nan 8.290 nan 0.000 0.473 39 I N 1.180 121.858 120.570 0.179 0.000 2.545 39 I HA 0.370 4.540 4.170 -0.000 0.000 0.292 39 I C -0.673 175.439 176.117 -0.007 0.000 1.040 39 I CA -1.071 60.259 61.300 0.050 0.000 1.068 39 I CB 2.622 40.643 38.000 0.035 0.000 1.251 39 I HN 0.080 nan 8.210 nan 0.000 0.424 40 V N 3.812 123.681 119.914 -0.075 0.000 2.444 40 V HA 0.414 4.534 4.120 -0.000 0.000 0.294 40 V C 0.024 176.056 176.094 -0.104 0.000 1.022 40 V CA -0.552 61.666 62.300 -0.136 0.000 0.850 40 V CB 1.807 33.507 31.823 -0.205 0.000 0.992 40 V HN 0.850 nan 8.190 nan 0.000 0.426 41 T N 1.629 116.119 114.554 -0.108 0.000 2.794 41 T HA 0.721 5.071 4.350 -0.000 0.000 0.280 41 T C 0.406 175.057 174.700 -0.082 0.000 0.987 41 T CA -0.335 61.743 62.100 -0.037 0.000 0.993 41 T CB 1.637 70.448 68.868 -0.096 0.000 0.939 41 T HN 0.841 nan 8.240 nan 0.000 0.449 42 G N 0.802 109.616 108.800 0.024 0.000 2.599 42 G HA2 0.475 4.435 3.960 -0.000 0.000 0.264 42 G HA3 0.475 4.435 3.960 -0.000 0.000 0.264 42 G C 1.016 175.898 174.900 -0.029 0.000 1.200 42 G CA -0.548 44.549 45.100 -0.004 0.000 0.896 42 G HN 1.012 nan 8.290 nan 0.000 0.536 43 G N -0.728 108.055 108.800 -0.028 0.000 2.448 43 G HA2 0.367 4.327 3.960 -0.000 0.000 0.218 43 G HA3 0.367 4.327 3.960 -0.000 0.000 0.218 43 G C 1.308 176.229 174.900 0.035 0.000 1.135 43 G CA 0.977 46.062 45.100 -0.025 0.000 0.784 43 G HN 1.841 nan 8.290 nan 0.000 0.543 44 G N 0.040 108.894 108.800 0.090 0.000 2.578 44 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.275 44 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.275 44 G C 1.574 176.538 174.900 0.107 0.000 1.271 44 G CA 1.626 46.806 45.100 0.133 0.000 0.941 44 G HN 1.337 nan 8.290 nan 0.000 0.564 45 S N -1.713 114.057 115.700 0.116 0.000 2.402 45 S HA -0.074 4.396 4.470 -0.000 0.000 0.229 45 S C 2.228 176.898 174.600 0.116 0.000 1.021 45 S CA 2.409 60.670 58.200 0.102 0.000 0.974 45 S CB -0.655 62.600 63.200 0.092 0.000 0.800 45 S HN 1.059 nan 8.310 nan 0.000 0.484 46 T N 2.925 117.554 114.554 0.127 0.000 2.684 46 T HA -0.006 4.344 4.350 -0.000 0.000 0.267 46 T C 2.253 177.085 174.700 0.221 0.000 1.036 46 T CA 1.550 63.757 62.100 0.179 0.000 1.148 46 T CB -0.970 67.970 68.868 0.119 0.000 0.863 46 T HN 0.648 nan 8.240 nan 0.000 0.436 47 A N 2.667 125.565 122.820 0.130 0.000 1.873 47 A HA -0.237 4.083 4.320 -0.000 0.000 0.218 47 A C 2.295 179.966 177.584 0.147 0.000 1.193 47 A CA 2.253 54.361 52.037 0.119 0.000 0.629 47 A CB -0.640 18.398 19.000 0.063 0.000 0.826 47 A HN 0.710 nan 8.150 nan 0.000 0.447 48 R N -1.368 119.201 120.500 0.114 0.000 2.235 48 R HA 0.027 4.367 4.340 -0.000 0.000 0.213 48 R C 2.141 178.497 176.300 0.093 0.000 1.059 48 R CA 0.939 57.096 56.100 0.095 0.000 0.997 48 R CB -0.360 29.982 30.300 0.070 0.000 0.884 48 R HN 0.381 nan 8.270 nan 0.000 0.462 49 R N 0.779 121.348 120.500 0.115 0.000 2.073 49 R HA -0.104 4.236 4.340 -0.000 0.000 0.229 49 R C 1.216 177.511 176.300 -0.008 0.000 1.120 49 R CA 1.482 57.609 56.100 0.045 0.000 0.967 49 R CB -0.346 29.986 30.300 0.054 0.000 0.862 49 R HN 0.318 nan 8.270 nan 0.000 0.436 50 Y N 0.385 120.709 120.300 0.040 0.000 2.286 50 Y HA -0.000 4.550 4.550 -0.000 0.000 0.293 50 Y C 2.282 178.211 175.900 0.049 0.000 1.124 50 Y CA 1.031 59.158 58.100 0.045 0.000 1.178 50 Y CB -0.087 38.407 38.460 0.057 0.000 1.010 50 Y HN -0.024 nan 8.280 nan 0.000 0.536 51 I N -0.250 120.436 120.570 0.194 0.000 2.252 51 I HA -0.277 3.893 4.170 -0.000 0.000 0.245 51 I C 2.605 178.771 176.117 0.080 0.000 1.102 51 I CA 1.220 62.598 61.300 0.130 0.000 1.385 51 I CB -0.305 37.758 38.000 0.105 0.000 1.064 51 I HN 0.072 nan 8.210 nan 0.000 0.414 52 K N 1.102 121.536 120.400 0.057 0.000 2.063 52 K HA -0.225 4.095 4.320 -0.000 0.000 0.208 52 K C 2.195 178.802 176.600 0.012 0.000 1.048 52 K CA 1.662 57.966 56.287 0.029 0.000 0.928 52 K CB -0.376 32.134 32.500 0.017 0.000 0.713 52 K HN 0.158 nan 8.250 nan 0.000 0.442 53 L N 0.970 122.187 121.223 -0.009 0.000 2.056 53 L HA -0.029 4.310 4.340 -0.000 0.000 0.207 53 L C 2.273 179.145 176.870 0.003 0.000 1.078 53 L CA 2.119 56.940 54.840 -0.031 0.000 0.749 53 L CB -0.954 41.043 42.059 -0.104 0.000 0.901 53 L HN 0.167 nan 8.230 nan 0.000 0.433 54 A N -0.235 122.608 122.820 0.038 0.000 1.902 54 A HA -0.244 4.076 4.320 -0.000 0.000 0.217 54 A C 2.558 180.173 177.584 0.052 0.000 1.181 54 A CA 1.762 53.836 52.037 0.061 0.000 0.623 54 A CB -0.671 18.395 19.000 0.110 0.000 0.818 54 A HN 0.515 nan 8.150 nan 0.000 0.443 55 R N -0.286 120.246 120.500 0.052 0.000 2.096 55 R HA -0.176 4.164 4.340 -0.000 0.000 0.235 55 R C 2.026 178.344 176.300 0.030 0.000 1.127 55 R CA 1.764 57.891 56.100 0.045 0.000 0.968 55 R CB -0.309 30.017 30.300 0.043 0.000 0.861 55 R HN 0.653 nan 8.270 nan 0.000 0.440 56 E N 0.392 120.604 120.200 0.021 0.000 2.171 56 E HA -0.189 4.161 4.350 -0.000 0.000 0.197 56 E C 1.410 178.017 176.600 0.011 0.000 0.997 56 E CA 1.647 58.054 56.400 0.012 0.000 0.810 56 E CB -0.078 29.623 29.700 0.002 0.000 0.738 56 E HN 0.640 nan 8.360 nan 0.000 0.467 57 I N -4.386 116.191 120.570 0.013 0.000 3.884 57 I HA 0.416 4.585 4.170 -0.000 0.000 0.330 57 I C 0.810 176.936 176.117 0.014 0.000 1.451 57 I CA 0.271 61.577 61.300 0.010 0.000 1.165 57 I CB 0.327 38.330 38.000 0.004 0.000 1.097 57 I HN 0.092 nan 8.210 nan 0.000 0.404 58 G N 2.175 110.989 108.800 0.022 0.000 2.176 58 G HA2 -0.197 3.762 3.960 -0.000 0.000 0.252 58 G HA3 -0.197 3.762 3.960 -0.000 0.000 0.252 58 G C 0.053 174.977 174.900 0.039 0.000 1.024 58 G CA -0.153 44.964 45.100 0.028 0.000 0.755 58 G HN 0.394 nan 8.290 nan 0.000 0.507 59 I N 1.395 121.996 120.570 0.051 0.000 2.588 59 I HA 0.325 4.495 4.170 -0.000 0.000 0.283 59 I C 1.674 177.866 176.117 0.125 0.000 1.119 59 I CA 0.223 61.569 61.300 0.077 0.000 1.419 59 I CB 0.121 38.179 38.000 0.098 0.000 1.394 59 I HN 0.215 nan 8.210 nan 0.000 0.562 60 G N 4.118 113.031 108.800 0.188 0.000 2.630 60 G HA2 -0.015 3.945 3.960 -0.000 0.000 0.236 60 G HA3 -0.015 3.945 3.960 -0.000 0.000 0.236 60 G C 0.865 175.865 174.900 0.165 0.000 1.248 60 G CA -0.189 45.029 45.100 0.196 0.000 0.844 60 G HN 0.764 nan 8.290 nan 0.000 0.588 61 E N 0.866 121.119 120.200 0.088 0.000 2.130 61 E HA -0.155 4.195 4.350 -0.000 0.000 0.196 61 E C 2.706 179.308 176.600 0.005 0.000 0.998 61 E CA 1.925 58.352 56.400 0.046 0.000 0.806 61 E CB -0.298 29.415 29.700 0.022 0.000 0.738 61 E HN 0.523 nan 8.360 nan 0.000 0.459 62 A N -0.662 122.121 122.820 -0.062 0.000 1.902 62 A HA -0.185 4.135 4.320 -0.000 0.000 0.217 62 A C 1.913 179.318 177.584 -0.299 0.000 1.181 62 A CA 1.596 53.493 52.037 -0.233 0.000 0.623 62 A CB -0.833 17.923 19.000 -0.407 0.000 0.818 62 A HN 0.410 nan 8.150 nan 0.000 0.443 63 Y N -0.040 120.287 120.300 0.046 0.000 2.395 63 Y HA 0.050 4.600 4.550 -0.000 0.000 0.293 63 Y C 2.117 178.061 175.900 0.073 0.000 1.123 63 Y CA 0.750 58.889 58.100 0.066 0.000 1.227 63 Y CB -0.353 38.147 38.460 0.066 0.000 1.012 63 Y HN 0.159 nan 8.280 nan 0.000 0.552 64 L N -0.489 120.837 121.223 0.172 0.000 2.017 64 L HA -0.223 4.117 4.340 -0.000 0.000 0.208 64 L C 1.927 178.851 176.870 0.090 0.000 1.073 64 L CA 1.364 56.283 54.840 0.132 0.000 0.745 64 L CB -0.531 41.586 42.059 0.097 0.000 0.894 64 L HN 0.142 nan 8.230 nan 0.000 0.432 65 D N 0.180 120.602 120.400 0.037 0.000 2.104 65 D HA -0.181 4.459 4.640 -0.000 0.000 0.194 65 D C 2.184 178.484 176.300 -0.002 0.000 0.994 65 D CA 1.155 55.154 54.000 -0.001 0.000 0.830 65 D CB -0.149 40.625 40.800 -0.043 0.000 0.959 65 D HN 0.051 nan 8.370 nan 0.000 0.452 66 L N 0.527 121.757 121.223 0.012 0.000 2.079 66 L HA -0.125 4.215 4.340 -0.000 0.000 0.210 66 L C 2.467 179.421 176.870 0.141 0.000 1.081 66 L CA 1.088 55.949 54.840 0.034 0.000 0.752 66 L CB -0.900 41.233 42.059 0.123 0.000 0.896 66 L HN 0.129 nan 8.230 nan 0.000 0.433 67 L N -1.362 119.976 121.223 0.192 0.000 2.046 67 L HA -0.147 4.193 4.340 -0.000 0.000 0.208 67 L C 2.455 179.405 176.870 0.133 0.000 1.077 67 L CA 1.326 56.292 54.840 0.210 0.000 0.747 67 L CB -1.071 41.114 42.059 0.210 0.000 0.896 67 L HN 0.401 nan 8.230 nan 0.000 0.432 68 G N 0.001 108.851 108.800 0.082 0.000 2.408 68 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.217 68 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.217 68 G C 1.586 176.479 174.900 -0.012 0.000 1.150 68 G CA 0.477 45.600 45.100 0.039 0.000 0.776 68 G HN 0.262 nan 8.290 nan 0.000 0.542 69 I N -0.977 119.557 120.570 -0.059 0.000 2.179 69 I HA -0.169 4.001 4.170 -0.000 0.000 0.242 69 I C 2.596 178.617 176.117 -0.159 0.000 1.088 69 I CA 1.065 62.261 61.300 -0.174 0.000 1.357 69 I CB -0.260 37.566 38.000 -0.290 0.000 1.051 69 I HN 0.274 nan 8.210 nan 0.000 0.409 70 W N 0.687 121.954 121.300 -0.056 0.000 2.363 70 W HA -0.189 4.471 4.660 -0.000 0.000 0.296 70 W C 2.733 179.183 176.519 -0.115 0.000 1.212 70 W CA 0.886 58.190 57.345 -0.070 0.000 1.260 70 W CB -0.179 29.236 29.460 -0.075 0.000 1.131 70 W HN 0.109 nan 8.180 nan 0.000 0.530 71 A N 0.152 123.031 122.820 0.097 0.000 1.898 71 A HA -0.243 4.077 4.320 -0.000 0.000 0.216 71 A C 2.012 179.564 177.584 -0.054 0.000 1.181 71 A CA 2.255 54.281 52.037 -0.019 0.000 0.620 71 A CB -1.332 17.655 19.000 -0.022 0.000 0.819 71 A HN 0.263 nan 8.150 nan 0.000 0.442 72 S N -0.338 115.318 115.700 -0.074 0.000 2.423 72 S HA -0.135 4.335 4.470 -0.000 0.000 0.231 72 S C 1.931 176.426 174.600 -0.175 0.000 1.014 72 S CA 1.130 59.241 58.200 -0.149 0.000 0.965 72 S CB -0.391 62.717 63.200 -0.154 0.000 0.785 72 S HN 0.602 nan 8.310 nan 0.000 0.495 73 R N 0.089 120.535 120.500 -0.090 0.000 2.090 73 R HA 0.176 4.516 4.340 -0.000 0.000 0.228 73 R C 2.290 178.587 176.300 -0.005 0.000 1.110 73 R CA 1.021 57.077 56.100 -0.074 0.000 0.973 73 R CB -0.557 29.796 30.300 0.088 0.000 0.869 73 R HN 0.383 nan 8.270 nan 0.000 0.440 74 L N 1.480 122.742 121.223 0.066 0.000 2.083 74 L HA -0.173 4.167 4.340 -0.000 0.000 0.209 74 L C 1.210 178.026 176.870 -0.089 0.000 1.083 74 L CA 1.876 56.755 54.840 0.065 0.000 0.752 74 L CB -0.473 41.589 42.059 0.004 0.000 0.899 74 L HN 0.154 nan 8.230 nan 0.000 0.433 75 N N -0.913 117.624 118.700 -0.271 0.000 2.244 75 N HA -0.110 4.630 4.740 -0.000 0.000 0.183 75 N C 1.835 177.082 175.510 -0.438 0.000 1.016 75 N CA 0.825 53.531 53.050 -0.573 0.000 0.866 75 N CB -0.180 37.645 38.487 -1.104 0.000 0.980 75 N HN 0.503 nan 8.380 nan 0.000 0.430 76 A N 0.695 123.307 122.820 -0.346 0.000 1.877 76 A HA -0.171 4.149 4.320 -0.000 0.000 0.216 76 A C 1.667 179.012 177.584 -0.399 0.000 1.186 76 A CA 1.206 53.039 52.037 -0.339 0.000 0.620 76 A CB -0.884 17.878 19.000 -0.396 0.000 0.822 76 A HN 0.287 nan 8.150 nan 0.000 0.443 77 Y N -0.729 119.372 120.300 -0.332 0.000 2.145 77 Y HA -0.171 4.379 4.550 -0.000 0.000 0.286 77 Y C 2.267 177.783 175.900 -0.640 0.000 1.145 77 Y CA 1.437 59.148 58.100 -0.649 0.000 1.148 77 Y CB -0.672 37.398 38.460 -0.650 0.000 0.981 77 Y HN 0.336 nan 8.280 nan 0.000 0.507 78 L N -0.606 120.536 121.223 -0.136 0.000 1.989 78 L HA -0.198 4.142 4.340 -0.000 0.000 0.211 78 L C 2.243 179.175 176.870 0.103 0.000 1.071 78 L CA 1.608 56.477 54.840 0.047 0.000 0.749 78 L CB -1.036 41.069 42.059 0.076 0.000 0.890 78 L HN 0.047 nan 8.230 nan 0.000 0.431 79 V N -0.301 119.662 119.914 0.082 0.000 2.295 79 V HA -0.370 3.750 4.120 -0.000 0.000 0.246 79 V C 2.608 178.752 176.094 0.084 0.000 1.049 79 V CA 2.304 64.688 62.300 0.140 0.000 1.024 79 V CB -0.600 31.306 31.823 0.138 0.000 0.648 79 V HN 0.659 nan 8.190 nan 0.000 0.447 80 M N -0.499 119.089 119.600 -0.020 0.000 2.065 80 M HA -0.234 4.246 4.480 -0.000 0.000 0.259 80 M C 2.204 178.618 176.300 0.191 0.000 1.069 80 M CA 2.263 57.570 55.300 0.012 0.000 1.110 80 M CB -0.380 32.135 32.600 -0.143 0.000 1.328 80 M HN 0.322 nan 8.290 nan 0.000 0.405 81 F N 0.195 120.210 119.950 0.109 0.000 2.250 81 F HA -0.225 4.302 4.527 -0.000 0.000 0.301 81 F C 2.643 178.489 175.800 0.077 0.000 1.077 81 F CA 0.881 58.938 58.000 0.095 0.000 1.348 81 F CB -0.359 38.703 39.000 0.103 0.000 1.040 81 F HN 0.445 nan 8.300 nan 0.000 0.509 82 S N -0.034 115.827 115.700 0.270 0.000 2.470 82 S HA 0.003 4.473 4.470 -0.000 0.000 0.225 82 S C 1.448 176.132 174.600 0.141 0.000 1.006 82 S CA 0.261 58.570 58.200 0.181 0.000 0.934 82 S CB -0.540 62.760 63.200 0.167 0.000 0.778 82 S HN 0.396 nan 8.310 nan 0.000 0.517 83 L N 1.042 122.351 121.223 0.145 0.000 2.558 83 L HA 0.208 4.548 4.340 -0.000 0.000 0.225 83 L C 1.264 178.200 176.870 0.109 0.000 1.128 83 L CA -0.148 54.759 54.840 0.113 0.000 0.868 83 L CB -0.580 41.541 42.059 0.104 0.000 1.006 83 L HN 0.394 nan 8.230 nan 0.000 0.454 84 Q N 1.554 121.434 119.800 0.134 0.000 3.252 84 Q HA -0.319 4.021 4.340 -0.000 0.000 0.402 84 Q C 0.535 176.581 176.000 0.077 0.000 1.131 84 Q CA 1.249 57.120 55.803 0.112 0.000 1.152 84 Q CB 0.122 28.914 28.738 0.090 0.000 1.184 84 Q HN 0.310 nan 8.270 nan 0.000 0.516 85 D N 1.429 121.870 120.400 0.068 0.000 2.792 85 D HA -0.244 4.395 4.640 -0.000 0.000 0.192 85 D C 0.164 176.496 176.300 0.054 0.000 1.007 85 D CA 1.752 55.783 54.000 0.052 0.000 1.020 85 D CB -1.012 39.812 40.800 0.039 0.000 1.089 85 D HN 0.591 nan 8.370 nan 0.000 0.438 86 L N -1.166 120.097 121.223 0.066 0.000 2.642 86 L HA 0.523 4.863 4.340 -0.000 0.000 0.233 86 L C 0.836 177.750 176.870 0.072 0.000 1.077 86 L CA 0.714 55.590 54.840 0.061 0.000 0.879 86 L CB 0.241 42.337 42.059 0.061 0.000 1.151 86 L HN 0.158 nan 8.230 nan 0.000 0.495 87 A N -1.187 121.689 122.820 0.093 0.000 2.355 87 A HA 0.390 4.710 4.320 -0.000 0.000 0.324 87 A C -1.506 176.167 177.584 0.147 0.000 1.117 87 A CA -0.366 51.741 52.037 0.118 0.000 0.785 87 A CB 0.581 19.649 19.000 0.112 0.000 1.254 87 A HN 0.129 nan 8.150 nan 0.000 0.453 88 Y N 2.906 123.252 120.300 0.077 0.000 2.465 88 Y HA 0.236 4.786 4.550 -0.000 0.000 0.331 88 Y C 0.612 176.604 175.900 0.154 0.000 1.102 88 Y CA -0.660 57.507 58.100 0.113 0.000 1.358 88 Y CB 0.588 39.130 38.460 0.137 0.000 1.213 88 Y HN 0.546 nan 8.280 nan 0.000 0.525 89 M N 7.970 127.311 119.600 -0.431 0.000 3.763 89 M HA 0.034 4.514 4.480 -0.000 0.000 0.183 89 M C -0.587 175.632 176.300 -0.136 0.000 1.544 89 M CA 0.846 56.034 55.300 -0.186 0.000 1.722 89 M CB -2.091 30.475 32.600 -0.058 0.000 1.155 89 M HN 0.667 nan 8.290 nan 0.000 0.528 90 H N -0.860 118.088 119.070 -0.203 0.000 3.085 90 H HA 0.352 4.908 4.556 -0.000 0.000 0.356 90 H C -1.809 173.549 175.328 0.051 0.000 1.178 90 H CA -0.444 55.610 56.048 0.010 0.000 1.214 90 H CB 2.087 31.902 29.762 0.089 0.000 1.881 90 H HN -0.023 nan 8.280 nan 0.000 0.538 91 V N 7.269 126.822 119.914 -0.603 0.000 2.294 91 V HA 0.203 4.323 4.120 -0.000 0.000 0.272 91 V C -1.973 173.798 176.094 -0.538 0.000 1.027 91 V CA -1.395 60.585 62.300 -0.532 0.000 0.823 91 V CB 0.792 32.161 31.823 -0.758 0.000 1.030 91 V HN 0.570 nan 8.190 nan 0.000 0.457 92 P HA 0.019 nan 4.420 nan 0.000 0.265 92 P C -0.240 177.114 177.300 0.089 0.000 1.187 92 P CA 0.230 63.350 63.100 0.032 0.000 0.766 92 P CB 0.775 32.637 31.700 0.270 0.000 0.820 93 Q N 0.462 120.302 119.800 0.068 0.000 2.198 93 Q HA 0.197 4.537 4.340 -0.000 0.000 0.209 93 Q C 0.296 176.284 176.000 -0.020 0.000 0.848 93 Q CA -0.116 55.715 55.803 0.046 0.000 0.974 93 Q CB 0.346 29.064 28.738 -0.033 0.000 1.115 93 Q HN 0.612 nan 8.270 nan 0.000 0.494 94 S N -1.269 114.234 115.700 -0.328 0.000 2.567 94 S HA 0.260 4.730 4.470 -0.000 0.000 0.270 94 S C 0.069 173.898 174.600 -1.284 0.000 1.152 94 S CA -0.842 56.837 58.200 -0.868 0.000 0.835 94 S CB 1.044 64.021 63.200 -0.372 0.000 1.115 94 S HN 0.115 nan 8.310 nan 0.000 0.459 95 L N 1.415 121.779 121.223 -1.433 0.000 2.083 95 L HA 0.037 4.377 4.340 -0.000 0.000 0.209 95 L C 2.348 179.061 176.870 -0.261 0.000 1.083 95 L CA 1.983 56.378 54.840 -0.741 0.000 0.752 95 L CB -0.689 41.134 42.059 -0.392 0.000 0.899 95 L HN 0.909 nan 8.230 nan 0.000 0.433 96 E N -0.489 119.569 120.200 -0.238 0.000 2.077 96 E HA -0.265 4.085 4.350 -0.000 0.000 0.193 96 E C 2.077 178.646 176.600 -0.051 0.000 0.989 96 E CA 1.613 57.950 56.400 -0.105 0.000 0.800 96 E CB -0.152 29.492 29.700 -0.094 0.000 0.746 96 E HN 0.632 nan 8.360 nan 0.000 0.452 97 E N 0.095 120.263 120.200 -0.054 0.000 2.106 97 E HA -0.166 4.184 4.350 -0.000 0.000 0.192 97 E C 1.786 178.433 176.600 0.080 0.000 0.984 97 E CA 0.615 57.038 56.400 0.039 0.000 0.806 97 E CB -0.138 29.627 29.700 0.108 0.000 0.750 97 E HN 0.184 nan 8.360 nan 0.000 0.458 98 F N 1.476 121.407 119.950 -0.032 0.000 2.095 98 F HA -0.233 4.294 4.527 -0.000 0.000 0.298 98 F C 1.988 177.811 175.800 0.040 0.000 1.104 98 F CA 1.417 59.446 58.000 0.050 0.000 1.232 98 F CB -0.134 38.906 39.000 0.066 0.000 0.987 98 F HN -0.065 nan 8.300 nan 0.000 0.475 99 I N 0.063 120.703 120.570 0.117 0.000 2.248 99 I HA -0.365 3.805 4.170 -0.000 0.000 0.248 99 I C 2.553 178.624 176.117 -0.077 0.000 1.107 99 I CA 1.830 63.151 61.300 0.035 0.000 1.373 99 I CB -0.559 37.469 38.000 0.046 0.000 1.055 99 I HN 0.383 nan 8.210 nan 0.000 0.418 100 Q N 0.656 120.389 119.800 -0.112 0.000 2.020 100 Q HA -0.227 4.113 4.340 -0.000 0.000 0.198 100 Q C 1.727 177.451 176.000 -0.460 0.000 0.974 100 Q CA 1.787 57.468 55.803 -0.202 0.000 0.829 100 Q CB 0.109 28.774 28.738 -0.122 0.000 0.894 100 Q HN 0.404 nan 8.270 nan 0.000 0.433 101 D N -0.168 119.989 120.400 -0.404 0.000 2.182 101 D HA -0.202 4.438 4.640 -0.000 0.000 0.201 101 D C 1.266 177.182 176.300 -0.641 0.000 0.986 101 D CA 0.714 54.343 54.000 -0.619 0.000 0.847 101 D CB -0.497 40.238 40.800 -0.107 0.000 0.942 101 D HN 0.486 nan 8.370 nan 0.000 0.467 102 W N 1.407 122.289 121.300 -0.698 0.000 2.465 102 W HA -0.120 4.540 4.660 -0.000 0.000 0.268 102 W C 1.636 177.924 176.519 -0.385 0.000 1.242 102 W CA 0.801 57.807 57.345 -0.564 0.000 1.248 102 W CB 0.087 29.173 29.460 -0.624 0.000 1.118 102 W HN -0.082 nan 8.180 nan 0.000 0.587 103 S N -0.243 115.253 115.700 -0.341 0.000 2.400 103 S HA -0.234 4.236 4.470 -0.000 0.000 0.232 103 S C 0.997 175.451 174.600 -0.243 0.000 1.025 103 S CA 1.438 59.474 58.200 -0.274 0.000 0.993 103 S CB -0.690 62.354 63.200 -0.259 0.000 0.808 103 S HN 0.491 nan 8.310 nan 0.000 0.478 104 H N 0.280 119.154 119.070 -0.326 0.000 2.567 104 H HA 0.182 4.738 4.556 -0.000 0.000 0.276 104 H C 1.817 176.990 175.328 -0.259 0.000 1.016 104 H CA -0.010 55.861 56.048 -0.294 0.000 1.186 104 H CB -0.230 29.278 29.762 -0.423 0.000 1.351 104 H HN 0.505 nan 8.280 nan 0.000 0.605 105 G N 0.779 109.417 108.800 -0.271 0.000 2.175 105 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.265 105 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.265 105 G C 0.334 175.071 174.900 -0.271 0.000 0.979 105 G CA 0.617 45.533 45.100 -0.308 0.000 0.663 105 G HN 0.385 nan 8.290 nan 0.000 0.533 106 K N -0.869 119.403 120.400 -0.213 0.000 2.393 106 K HA 0.673 4.993 4.320 -0.000 0.000 0.241 106 K C 0.492 177.007 176.600 -0.141 0.000 1.055 106 K CA -0.916 55.310 56.287 -0.102 0.000 0.951 106 K CB 1.522 34.057 32.500 0.058 0.000 1.285 106 K HN -0.003 nan 8.250 nan 0.000 0.500 107 V N 1.778 121.687 119.914 -0.008 0.000 2.715 107 V HA 0.093 4.213 4.120 -0.000 0.000 0.299 107 V C -0.198 175.983 176.094 0.144 0.000 1.054 107 V CA -0.264 62.074 62.300 0.064 0.000 1.077 107 V CB 1.143 33.023 31.823 0.095 0.000 0.972 107 V HN 0.336 nan 8.190 nan 0.000 0.484 108 V N 5.353 125.417 119.914 0.250 0.000 2.540 108 V HA 0.466 4.586 4.120 -0.000 0.000 0.302 108 V C -0.275 175.987 176.094 0.280 0.000 1.035 108 V CA -0.576 61.894 62.300 0.282 0.000 0.873 108 V CB 1.970 33.965 31.823 0.288 0.000 0.992 108 V HN 0.599 nan 8.190 nan 0.000 0.428 109 V N 3.856 123.862 119.914 0.153 0.000 2.459 109 V HA 0.674 4.794 4.120 -0.000 0.000 0.295 109 V C 0.177 176.270 176.094 -0.001 0.000 1.029 109 V CA -0.192 62.140 62.300 0.055 0.000 0.874 109 V CB 1.881 33.679 31.823 -0.042 0.000 0.985 109 V HN 0.976 nan 8.190 nan 0.000 0.438 110 T N 2.711 117.252 114.554 -0.022 0.000 2.916 110 T HA 0.785 5.135 4.350 -0.000 0.000 0.292 110 T C 0.380 174.950 174.700 -0.216 0.000 1.064 110 T CA -0.080 61.966 62.100 -0.089 0.000 1.011 110 T CB 2.130 70.966 68.868 -0.053 0.000 1.152 110 T HN 0.918 nan 8.240 nan 0.000 0.510 111 G N -0.231 108.410 108.800 -0.265 0.000 3.135 111 G HA2 0.694 4.654 3.960 -0.000 0.000 0.159 111 G HA3 0.694 4.654 3.960 -0.000 0.000 0.159 111 G C 0.261 174.912 174.900 -0.415 0.000 1.244 111 G CA -0.387 44.537 45.100 -0.294 0.000 0.965 111 G HN 0.907 nan 8.290 nan 0.000 0.599 112 G N -1.691 106.901 108.800 -0.346 0.000 2.634 112 G HA2 0.420 4.380 3.960 -0.000 0.000 0.255 112 G HA3 0.420 4.380 3.960 -0.000 0.000 0.255 112 G C -0.287 174.462 174.900 -0.252 0.000 1.205 112 G CA -0.097 44.782 45.100 -0.369 0.000 0.884 112 G HN 0.199 nan 8.290 nan 0.000 0.549 113 F N -1.412 118.427 119.950 -0.185 0.000 2.495 113 F HA 0.370 4.897 4.527 -0.000 0.000 0.272 113 F C 1.021 176.723 175.800 -0.163 0.000 0.919 113 F CA 0.058 57.955 58.000 -0.171 0.000 1.178 113 F CB -0.048 38.871 39.000 -0.134 0.000 1.030 113 F HN 0.410 nan 8.300 nan 0.000 0.777 114 Q N 0.350 120.202 119.800 0.086 0.000 2.379 114 Q HA 0.408 4.748 4.340 -0.000 0.000 0.278 114 Q C -2.884 173.092 176.000 -0.040 0.000 1.068 114 Q CA -2.090 53.712 55.803 -0.001 0.000 0.816 114 Q CB 2.879 31.627 28.738 0.016 0.000 1.387 114 Q HN -0.170 nan 8.270 nan 0.000 0.413 115 P HA 0.137 nan 4.420 nan 0.000 0.270 115 P C 0.094 177.363 177.300 -0.052 0.000 1.223 115 P CA 1.315 64.374 63.100 -0.069 0.000 0.785 115 P CB 0.508 32.151 31.700 -0.096 0.000 0.923 116 G N -0.392 108.380 108.800 -0.045 0.000 2.176 116 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.253 116 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.253 116 G C 0.071 174.950 174.900 -0.034 0.000 0.979 116 G CA 0.484 45.563 45.100 -0.036 0.000 0.641 116 G HN 0.791 nan 8.290 nan 0.000 0.530 117 Q N -0.630 119.144 119.800 -0.042 0.000 2.991 117 Q HA 0.803 5.143 4.340 -0.000 0.000 0.322 117 Q C -0.158 175.804 176.000 -0.062 0.000 0.978 117 Q CA -0.076 55.698 55.803 -0.048 0.000 0.787 117 Q CB 1.474 30.183 28.738 -0.049 0.000 1.492 117 Q HN 0.941 nan 8.270 nan 0.000 0.498 118 S N -1.327 114.327 115.700 -0.075 0.000 2.709 118 S HA 0.349 4.819 4.470 -0.000 0.000 0.302 118 S C 0.780 175.301 174.600 -0.131 0.000 1.127 118 S CA 0.065 58.214 58.200 -0.086 0.000 0.905 118 S CB 1.138 64.302 63.200 -0.060 0.000 1.151 118 S HN 0.792 nan 8.310 nan 0.000 0.510 119 T N -1.355 113.113 114.554 -0.143 0.000 2.897 119 T HA -0.041 4.309 4.350 -0.000 0.000 0.271 119 T C 1.949 176.540 174.700 -0.182 0.000 1.084 119 T CA 1.171 63.150 62.100 -0.202 0.000 1.123 119 T CB -1.000 67.764 68.868 -0.173 0.000 0.865 119 T HN 0.951 nan 8.240 nan 0.000 0.496 120 A N 2.186 124.932 122.820 -0.124 0.000 1.865 120 A HA 0.198 4.518 4.320 -0.000 0.000 0.217 120 A C 2.880 180.390 177.584 -0.123 0.000 1.191 120 A CA 2.087 54.061 52.037 -0.106 0.000 0.623 120 A CB -1.518 17.439 19.000 -0.072 0.000 0.826 120 A HN 0.742 nan 8.150 nan 0.000 0.444 121 A N -0.669 122.081 122.820 -0.117 0.000 1.908 121 A HA -0.021 4.299 4.320 -0.000 0.000 0.218 121 A C 2.249 179.744 177.584 -0.147 0.000 1.181 121 A CA 1.893 53.866 52.037 -0.107 0.000 0.627 121 A CB -1.025 17.926 19.000 -0.081 0.000 0.818 121 A HN 0.437 nan 8.150 nan 0.000 0.445 122 V N -0.076 119.695 119.914 -0.239 0.000 2.287 122 V HA -0.286 3.834 4.120 -0.000 0.000 0.248 122 V C 3.072 178.959 176.094 -0.345 0.000 1.053 122 V CA 2.040 64.096 62.300 -0.408 0.000 1.027 122 V CB -1.365 30.011 31.823 -0.746 0.000 0.646 122 V HN 0.632 nan 8.190 nan 0.000 0.447 123 A N -0.009 122.639 122.820 -0.286 0.000 1.908 123 A HA -0.183 4.137 4.320 -0.000 0.000 0.218 123 A C 2.429 179.888 177.584 -0.209 0.000 1.181 123 A CA 2.409 54.300 52.037 -0.244 0.000 0.627 123 A CB -0.848 18.046 19.000 -0.177 0.000 0.818 123 A HN 0.598 nan 8.150 nan 0.000 0.445 124 A N -0.345 122.378 122.820 -0.162 0.000 1.877 124 A HA -0.028 4.292 4.320 -0.000 0.000 0.216 124 A C 2.200 179.701 177.584 -0.139 0.000 1.186 124 A CA 1.488 53.447 52.037 -0.129 0.000 0.620 124 A CB -0.673 18.270 19.000 -0.096 0.000 0.822 124 A HN 0.468 nan 8.150 nan 0.000 0.443 125 L N -0.650 120.497 121.223 -0.127 0.000 1.989 125 L HA -0.196 4.144 4.340 -0.000 0.000 0.211 125 L C 2.552 179.308 176.870 -0.190 0.000 1.071 125 L CA 1.368 56.146 54.840 -0.103 0.000 0.749 125 L CB -0.639 41.416 42.059 -0.006 0.000 0.890 125 L HN 0.250 nan 8.230 nan 0.000 0.431 126 V N -0.108 119.616 119.914 -0.317 0.000 2.407 126 V HA -0.311 3.809 4.120 -0.000 0.000 0.248 126 V C 2.675 178.472 176.094 -0.495 0.000 1.055 126 V CA 1.786 63.687 62.300 -0.664 0.000 1.049 126 V CB -0.662 30.568 31.823 -0.989 0.000 0.662 126 V HN 0.500 nan 8.190 nan 0.000 0.455 127 A N -0.476 122.154 122.820 -0.317 0.000 1.873 127 A HA -0.269 4.051 4.320 -0.000 0.000 0.215 127 A C 2.277 179.757 177.584 -0.173 0.000 1.186 127 A CA 1.968 53.873 52.037 -0.219 0.000 0.616 127 A CB -0.525 18.387 19.000 -0.148 0.000 0.823 127 A HN 0.635 nan 8.150 nan 0.000 0.442 128 E N -0.032 120.080 120.200 -0.146 0.000 2.038 128 E HA -0.156 4.194 4.350 -0.000 0.000 0.195 128 E C 2.106 178.643 176.600 -0.105 0.000 1.000 128 E CA 1.242 57.581 56.400 -0.102 0.000 0.803 128 E CB -0.314 29.335 29.700 -0.084 0.000 0.750 128 E HN 0.494 nan 8.360 nan 0.000 0.448 129 A N 0.666 123.408 122.820 -0.130 0.000 1.972 129 A HA -0.155 4.165 4.320 -0.000 0.000 0.219 129 A C 2.202 179.713 177.584 -0.121 0.000 1.169 129 A CA 1.867 53.846 52.037 -0.096 0.000 0.635 129 A CB -0.465 18.495 19.000 -0.066 0.000 0.810 129 A HN 0.411 nan 8.150 nan 0.000 0.446 130 S N -2.083 113.477 115.700 -0.232 0.000 2.577 130 S HA 0.288 4.758 4.470 -0.000 0.000 0.219 130 S C 0.553 175.083 174.600 -0.116 0.000 0.962 130 S CA 0.650 58.627 58.200 -0.373 0.000 0.921 130 S CB -0.317 62.321 63.200 -0.936 0.000 0.789 130 S HN 0.692 nan 8.310 nan 0.000 0.497 131 S N 0.908 116.566 115.700 -0.069 0.000 3.682 131 S HA -0.140 4.330 4.470 -0.000 0.000 0.354 131 S C 0.065 174.672 174.600 0.011 0.000 1.034 131 S CA 0.581 58.775 58.200 -0.010 0.000 1.084 131 S CB -2.113 61.107 63.200 0.034 0.000 0.903 131 S HN 0.708 nan 8.310 nan 0.000 0.470 132 S N 0.638 116.325 115.700 -0.021 0.000 2.489 132 S HA 0.260 4.730 4.470 -0.000 0.000 0.277 132 S C 1.214 175.819 174.600 0.008 0.000 1.230 132 S CA -0.782 57.427 58.200 0.015 0.000 1.053 132 S CB 1.295 64.488 63.200 -0.011 0.000 0.955 132 S HN 0.436 nan 8.310 nan 0.000 0.488 133 K N 1.279 121.699 120.400 0.033 0.000 2.400 133 K HA 0.071 4.391 4.320 -0.000 0.000 0.194 133 K C 0.005 176.615 176.600 0.017 0.000 1.033 133 K CA 0.615 56.915 56.287 0.021 0.000 1.021 133 K CB 0.276 32.795 32.500 0.030 0.000 0.808 133 K HN 0.456 nan 8.250 nan 0.000 0.505 134 T N 1.263 115.834 114.554 0.028 0.000 2.861 134 T HA 0.398 4.748 4.350 -0.000 0.000 0.287 134 T C -1.438 173.258 174.700 -0.006 0.000 1.003 134 T CA -0.777 61.331 62.100 0.014 0.000 0.977 134 T CB 1.954 70.843 68.868 0.036 0.000 0.996 134 T HN -0.092 nan 8.240 nan 0.000 0.448 135 L N 3.907 125.112 121.223 -0.030 0.000 2.342 135 L HA 0.691 5.031 4.340 -0.000 0.000 0.276 135 L C -1.147 175.693 176.870 -0.050 0.000 0.997 135 L CA -0.650 54.161 54.840 -0.048 0.000 0.838 135 L CB 1.200 43.220 42.059 -0.065 0.000 1.224 135 L HN 0.471 nan 8.230 nan 0.000 0.416 136 V N 6.077 125.960 119.914 -0.051 0.000 2.364 136 V HA 0.366 4.485 4.120 -0.000 0.000 0.272 136 V C -0.019 176.040 176.094 -0.057 0.000 1.036 136 V CA -0.576 61.691 62.300 -0.056 0.000 0.880 136 V CB 1.436 33.223 31.823 -0.060 0.000 0.991 136 V HN 0.530 nan 8.190 nan 0.000 0.460 137 V N 5.278 125.161 119.914 -0.052 0.000 2.304 137 V HA 0.501 4.621 4.120 -0.000 0.000 0.269 137 V C 0.685 176.766 176.094 -0.022 0.000 1.036 137 V CA -0.435 61.840 62.300 -0.041 0.000 0.840 137 V CB 1.169 32.969 31.823 -0.039 0.000 1.036 137 V HN 0.939 nan 8.190 nan 0.000 0.466 138 A N 3.959 126.775 122.820 -0.007 0.000 2.310 138 A HA 0.639 4.959 4.320 -0.000 0.000 0.300 138 A C 0.330 178.009 177.584 0.159 0.000 1.269 138 A CA -0.030 52.036 52.037 0.048 0.000 0.909 138 A CB 0.645 19.666 19.000 0.037 0.000 1.144 138 A HN 0.687 nan 8.150 nan 0.000 0.540 139 T N 0.582 115.180 114.554 0.073 0.000 2.870 139 T HA 0.352 4.701 4.350 -0.000 0.000 0.277 139 T C 0.793 175.272 174.700 -0.369 0.000 1.000 139 T CA -0.206 61.921 62.100 0.045 0.000 0.982 139 T CB 0.660 69.530 68.868 0.003 0.000 1.249 139 T HN 0.750 nan 8.240 nan 0.000 0.589 140 N N 0.689 119.131 118.700 -0.429 0.000 2.455 140 N HA 0.411 5.151 4.740 -0.000 0.000 0.258 140 N C -0.782 174.540 175.510 -0.314 0.000 1.158 140 N CA -0.540 52.054 53.050 -0.761 0.000 0.893 140 N CB 0.450 38.671 38.487 -0.443 0.000 1.173 140 N HN 0.168 nan 8.380 nan 0.000 0.503 141 V N 0.556 120.351 119.914 -0.198 0.000 2.851 141 V HA 0.066 4.186 4.120 -0.000 0.000 0.307 141 V C -0.229 175.856 176.094 -0.016 0.000 1.129 141 V CA -0.712 61.562 62.300 -0.043 0.000 0.932 141 V CB 2.096 33.946 31.823 0.045 0.000 1.024 141 V HN 0.126 nan 8.190 nan 0.000 0.426 142 D N 3.026 123.454 120.400 0.046 0.000 2.239 142 D HA 0.040 4.680 4.640 -0.000 0.000 0.202 142 D C 0.887 177.133 176.300 -0.089 0.000 0.993 142 D CA 2.099 56.100 54.000 0.001 0.000 0.874 142 D CB 0.233 41.071 40.800 0.062 0.000 0.922 142 D HN 0.890 nan 8.370 nan 0.000 0.464 143 G N -1.988 106.732 108.800 -0.132 0.000 2.498 143 G HA2 0.283 4.243 3.960 -0.000 0.000 0.181 143 G HA3 0.283 4.243 3.960 -0.000 0.000 0.181 143 G C -1.676 173.053 174.900 -0.284 0.000 1.169 143 G CA -0.356 44.600 45.100 -0.241 0.000 0.992 143 G HN -0.033 nan 8.290 nan 0.000 0.490 144 V N 1.353 121.051 119.914 -0.359 0.000 2.398 144 V HA 0.653 4.772 4.120 -0.000 0.000 0.286 144 V C -0.871 175.004 176.094 -0.366 0.000 1.026 144 V CA -0.414 61.746 62.300 -0.232 0.000 0.868 144 V CB 0.588 32.332 31.823 -0.132 0.000 0.982 144 V HN 0.548 nan 8.190 nan 0.000 0.443 145 Y N 1.742 122.018 120.300 -0.039 0.000 2.631 145 Y HA 0.372 4.922 4.550 -0.000 0.000 0.328 145 Y C 1.570 177.434 175.900 -0.059 0.000 1.118 145 Y CA -0.974 57.097 58.100 -0.048 0.000 1.206 145 Y CB 1.182 39.609 38.460 -0.055 0.000 1.337 145 Y HN 0.651 nan 8.280 nan 0.000 0.515 146 E N 0.662 120.922 120.200 0.099 0.000 2.107 146 E HA -0.001 4.349 4.350 -0.000 0.000 0.191 146 E C -0.506 176.070 176.600 -0.040 0.000 0.982 146 E CA 0.954 57.358 56.400 0.008 0.000 0.809 146 E CB 0.159 29.850 29.700 -0.015 0.000 0.756 146 E HN 0.424 nan 8.360 nan 0.000 0.459 147 K N 1.574 121.918 120.400 -0.094 0.000 2.427 147 K HA 0.124 4.444 4.320 -0.000 0.000 0.252 147 K C -0.916 175.569 176.600 -0.191 0.000 0.931 147 K CA -0.798 55.338 56.287 -0.251 0.000 0.793 147 K CB 2.041 34.169 32.500 -0.620 0.000 1.211 147 K HN -0.093 nan 8.250 nan 0.000 0.426 148 D N 4.564 124.922 120.400 -0.070 0.000 2.662 148 D HA -0.075 4.565 4.640 -0.000 0.000 0.233 148 D C -1.443 174.857 176.300 0.001 0.000 1.129 148 D CA -0.518 53.502 54.000 0.032 0.000 0.851 148 D CB 0.932 41.811 40.800 0.132 0.000 1.152 148 D HN 0.257 nan 8.370 nan 0.000 0.507 149 P HA 0.004 nan 4.420 nan 0.000 0.239 149 P C 1.339 178.570 177.300 -0.115 0.000 1.188 149 P CA 0.067 62.994 63.100 -0.289 0.000 0.794 149 P CB 0.550 31.739 31.700 -0.852 0.000 0.937 150 R N 0.235 120.705 120.500 -0.050 0.000 2.196 150 R HA -0.116 4.224 4.340 -0.000 0.000 0.234 150 R C 0.730 177.015 176.300 -0.025 0.000 1.113 150 R CA 1.292 57.376 56.100 -0.028 0.000 0.899 150 R CB -0.517 29.782 30.300 -0.002 0.000 0.863 150 R HN 0.184 nan 8.270 nan 0.000 0.430 151 I N -0.386 120.177 120.570 -0.012 0.000 2.537 151 I HA 0.227 4.397 4.170 -0.000 0.000 0.276 151 I C -1.391 174.670 176.117 -0.093 0.000 1.063 151 I CA -0.440 60.823 61.300 -0.062 0.000 1.144 151 I CB 1.027 38.965 38.000 -0.103 0.000 1.252 151 I HN 0.236 nan 8.210 nan 0.000 0.480 152 Y N 3.145 123.400 120.300 -0.075 0.000 2.125 152 Y HA 0.290 4.840 4.550 -0.000 0.000 0.312 152 Y C 0.364 176.213 175.900 -0.084 0.000 1.227 152 Y CA -0.999 57.058 58.100 -0.071 0.000 1.527 152 Y CB 1.141 39.552 38.460 -0.081 0.000 1.308 152 Y HN 0.650 nan 8.280 nan 0.000 0.375 153 A N 3.471 126.364 122.820 0.122 0.000 2.547 153 A HA 0.102 4.422 4.320 -0.000 0.000 0.269 153 A C 1.018 178.618 177.584 0.027 0.000 1.041 153 A CA 1.445 53.513 52.037 0.052 0.000 0.855 153 A CB -0.414 18.611 19.000 0.042 0.000 0.934 153 A HN 0.866 nan 8.150 nan 0.000 0.521 154 D N 0.183 120.573 120.400 -0.018 0.000 2.657 154 D HA -0.348 4.292 4.640 -0.000 0.000 0.173 154 D C 0.927 177.191 176.300 -0.059 0.000 1.460 154 D CA 1.658 55.635 54.000 -0.039 0.000 1.277 154 D CB -2.269 38.530 40.800 -0.002 0.000 1.156 154 D HN 1.326 nan 8.370 nan 0.000 0.430 155 V N -1.715 118.168 119.914 -0.053 0.000 0.691 155 V HA -0.330 3.789 4.120 -0.000 0.000 0.092 155 V C 0.602 176.713 176.094 0.028 0.000 0.771 155 V CA 1.946 64.204 62.300 -0.069 0.000 3.097 155 V CB -0.794 30.926 31.823 -0.171 0.000 0.183 155 V HN 0.493 nan 8.190 nan 0.000 0.069 156 K N -0.528 119.955 120.400 0.139 0.000 2.592 156 K HA 0.548 4.867 4.320 -0.000 0.000 0.265 156 K C -1.122 175.632 176.600 0.256 0.000 1.006 156 K CA -0.225 56.169 56.287 0.179 0.000 0.907 156 K CB 1.327 33.868 32.500 0.069 0.000 1.309 156 K HN 0.787 nan 8.250 nan 0.000 0.452 157 L N 5.381 126.723 121.223 0.198 0.000 2.453 157 L HA 0.401 4.741 4.340 -0.000 0.000 0.272 157 L C -0.064 176.721 176.870 -0.141 0.000 1.182 157 L CA -0.238 54.448 54.840 -0.257 0.000 0.858 157 L CB 0.334 42.122 42.059 -0.452 0.000 1.120 157 L HN 0.823 nan 8.230 nan 0.000 0.474 158 I N 7.307 127.774 120.570 -0.171 0.000 2.291 158 I HA 0.319 4.489 4.170 -0.000 0.000 0.290 158 I C -1.582 174.480 176.117 -0.091 0.000 1.050 158 I CA -2.092 59.160 61.300 -0.080 0.000 1.245 158 I CB 1.369 39.339 38.000 -0.051 0.000 1.405 158 I HN 0.580 nan 8.210 nan 0.000 0.478 159 P HA -0.065 nan 4.420 nan 0.000 0.221 159 P C -0.322 176.922 177.300 -0.093 0.000 1.150 159 P CA 1.216 64.311 63.100 -0.007 0.000 0.800 159 P CB 0.113 31.892 31.700 0.131 0.000 0.787 160 H N -0.714 118.323 119.070 -0.055 0.000 2.717 160 H HA 0.658 5.213 4.556 -0.000 0.000 0.366 160 H C 0.236 175.540 175.328 -0.041 0.000 1.132 160 H CA -0.669 55.353 56.048 -0.043 0.000 1.180 160 H CB 1.761 31.504 29.762 -0.032 0.000 1.678 160 H HN -0.105 nan 8.280 nan 0.000 0.537 161 L N -1.308 119.937 121.223 0.038 0.000 3.042 161 L HA 0.830 5.170 4.340 -0.000 0.000 0.282 161 L C -1.155 175.717 176.870 0.004 0.000 1.032 161 L CA -1.136 53.713 54.840 0.014 0.000 1.001 161 L CB 1.846 43.895 42.059 -0.016 0.000 1.587 161 L HN 0.724 nan 8.230 nan 0.000 0.368 162 T N -4.464 110.087 114.554 -0.004 0.000 2.883 162 T HA 0.378 4.728 4.350 -0.000 0.000 0.296 162 T C 0.753 175.444 174.700 -0.014 0.000 1.117 162 T CA 0.100 62.196 62.100 -0.007 0.000 1.006 162 T CB 1.512 70.380 68.868 -0.000 0.000 1.191 162 T HN 0.940 nan 8.240 nan 0.000 0.508 163 T N -1.138 113.406 114.554 -0.016 0.000 3.025 163 T HA -0.110 4.240 4.350 -0.000 0.000 0.270 163 T C 1.471 176.162 174.700 -0.015 0.000 1.126 163 T CA 1.088 63.177 62.100 -0.019 0.000 1.105 163 T CB -0.485 68.371 68.868 -0.020 0.000 0.884 163 T HN 0.688 nan 8.240 nan 0.000 0.522 164 Q N 0.626 120.419 119.800 -0.011 0.000 2.165 164 Q HA -0.004 4.336 4.340 -0.000 0.000 0.197 164 Q C 1.813 177.808 176.000 -0.008 0.000 0.952 164 Q CA 1.068 56.866 55.803 -0.009 0.000 0.848 164 Q CB 0.049 28.783 28.738 -0.007 0.000 0.931 164 Q HN 0.501 nan 8.270 nan 0.000 0.470 165 D N 0.814 121.209 120.400 -0.008 0.000 2.350 165 D HA -0.101 4.539 4.640 -0.000 0.000 0.216 165 D C 1.678 177.972 176.300 -0.011 0.000 0.968 165 D CA 0.564 54.559 54.000 -0.008 0.000 0.894 165 D CB 0.173 40.969 40.800 -0.006 0.000 0.909 165 D HN 0.111 nan 8.370 nan 0.000 0.520 166 L N 0.547 121.762 121.223 -0.014 0.000 2.162 166 L HA 0.027 4.367 4.340 -0.000 0.000 0.205 166 L C 2.125 178.988 176.870 -0.011 0.000 1.086 166 L CA 1.191 56.022 54.840 -0.015 0.000 0.778 166 L CB 0.036 42.083 42.059 -0.020 0.000 0.928 166 L HN -0.225 nan 8.230 nan 0.000 0.446 167 R N -0.106 120.387 120.500 -0.011 0.000 2.090 167 R HA -0.061 4.279 4.340 -0.000 0.000 0.228 167 R C 1.549 177.846 176.300 -0.006 0.000 1.110 167 R CA 0.979 57.074 56.100 -0.008 0.000 0.973 167 R CB -0.265 30.030 30.300 -0.009 0.000 0.869 167 R HN 0.335 nan 8.270 nan 0.000 0.440 168 K N 0.617 121.014 120.400 -0.006 0.000 2.665 168 K HA 0.055 4.375 4.320 -0.000 0.000 0.196 168 K C 0.363 176.961 176.600 -0.003 0.000 1.021 168 K CA 0.584 56.869 56.287 -0.004 0.000 1.066 168 K CB -0.079 32.419 32.500 -0.004 0.000 0.849 168 K HN 0.181 nan 8.250 nan 0.000 0.500 183 L N 1.572 122.798 121.223 0.006 0.000 3.823 183 L HA -0.204 4.136 4.340 -0.000 0.000 0.525 183 L C -1.282 175.577 176.870 -0.018 0.000 1.247 183 L CA 0.084 54.921 54.840 -0.004 0.000 0.776 183 L CB -1.134 40.927 42.059 0.003 0.000 1.443 183 L HN 0.269 nan 8.230 nan 0.000 0.831 184 L N 1.158 122.368 121.223 -0.021 0.000 4.497 184 L HA 0.198 4.538 4.340 -0.000 0.000 0.256 184 L C -0.687 176.168 176.870 -0.025 0.000 1.069 184 L CA -0.143 54.680 54.840 -0.028 0.000 1.292 184 L CB 0.952 42.995 42.059 -0.025 0.000 1.996 184 L HN 0.479 nan 8.230 nan 0.000 0.646 185 D N 4.727 125.108 120.400 -0.032 0.000 2.442 185 D HA 0.657 5.297 4.640 -0.000 0.000 0.254 185 D C -1.947 174.335 176.300 -0.029 0.000 1.069 185 D CA -1.438 52.545 54.000 -0.028 0.000 1.017 185 D CB 1.056 41.837 40.800 -0.032 0.000 1.172 185 D HN 0.267 nan 8.370 nan 0.000 0.561 186 P HA -0.217 nan 4.420 nan 0.000 0.214 186 P C 1.785 179.069 177.300 -0.027 0.000 1.163 186 P CA 0.917 64.003 63.100 -0.023 0.000 0.889 186 P CB 0.127 31.815 31.700 -0.020 0.000 0.790 187 L N 0.007 121.212 121.223 -0.030 0.000 2.042 187 L HA -0.123 4.217 4.340 -0.000 0.000 0.210 187 L C 2.566 179.412 176.870 -0.039 0.000 1.076 187 L CA 2.163 56.983 54.840 -0.033 0.000 0.749 187 L CB -1.662 40.378 42.059 -0.033 0.000 0.893 187 L HN -0.043 nan 8.230 nan 0.000 0.432 188 A N -0.028 122.765 122.820 -0.046 0.000 1.865 188 A HA -0.227 4.092 4.320 -0.000 0.000 0.217 188 A C 2.264 179.820 177.584 -0.046 0.000 1.191 188 A CA 2.366 54.371 52.037 -0.054 0.000 0.623 188 A CB -0.967 17.998 19.000 -0.057 0.000 0.826 188 A HN 0.538 nan 8.150 nan 0.000 0.444 189 I N -0.443 120.105 120.570 -0.038 0.000 2.226 189 I HA -0.275 3.895 4.170 -0.000 0.000 0.245 189 I C 2.549 178.648 176.117 -0.030 0.000 1.100 189 I CA 1.895 63.176 61.300 -0.033 0.000 1.374 189 I CB -0.384 37.600 38.000 -0.027 0.000 1.057 189 I HN 0.436 nan 8.210 nan 0.000 0.413 190 K N 1.498 121.880 120.400 -0.029 0.000 2.032 190 K HA -0.216 4.104 4.320 -0.000 0.000 0.209 190 K C 2.182 178.764 176.600 -0.030 0.000 1.048 190 K CA 1.645 57.916 56.287 -0.026 0.000 0.927 190 K CB 0.017 32.502 32.500 -0.025 0.000 0.712 190 K HN 0.152 nan 8.250 nan 0.000 0.441 191 I N 1.786 122.335 120.570 -0.036 0.000 2.142 191 I HA -0.219 3.951 4.170 -0.000 0.000 0.240 191 I C 2.597 178.689 176.117 -0.041 0.000 1.078 191 I CA 1.287 62.562 61.300 -0.041 0.000 1.343 191 I CB -1.294 36.676 38.000 -0.051 0.000 1.046 191 I HN 0.219 nan 8.210 nan 0.000 0.405 192 V N -1.271 118.617 119.914 -0.044 0.000 2.594 192 V HA -0.194 3.926 4.120 -0.000 0.000 0.253 192 V C 2.110 178.185 176.094 -0.032 0.000 1.069 192 V CA 1.514 63.789 62.300 -0.041 0.000 1.082 192 V CB -0.924 30.874 31.823 -0.043 0.000 0.680 192 V HN 0.387 nan 8.190 nan 0.000 0.469 193 E N 1.256 121.439 120.200 -0.028 0.000 2.033 193 E HA -0.152 4.198 4.350 -0.000 0.000 0.189 193 E C 2.460 179.048 176.600 -0.021 0.000 0.979 193 E CA 1.291 57.677 56.400 -0.022 0.000 0.802 193 E CB -0.213 29.475 29.700 -0.020 0.000 0.763 193 E HN 0.793 nan 8.360 nan 0.000 0.449 194 R N 0.270 120.757 120.500 -0.022 0.000 2.120 194 R HA 0.002 4.342 4.340 -0.000 0.000 0.234 194 R C 1.581 177.868 176.300 -0.021 0.000 1.123 194 R CA 1.627 57.715 56.100 -0.020 0.000 0.975 194 R CB -0.142 30.145 30.300 -0.022 0.000 0.866 194 R HN -0.117 nan 8.270 nan 0.000 0.446 195 S N 0.220 115.905 115.700 -0.025 0.000 2.554 195 S HA 0.198 4.668 4.470 -0.000 0.000 0.226 195 S C -0.642 173.945 174.600 -0.021 0.000 0.980 195 S CA -0.456 57.729 58.200 -0.024 0.000 0.939 195 S CB 0.315 63.495 63.200 -0.033 0.000 0.832 195 S HN 0.313 nan 8.310 nan 0.000 0.486 196 K N 1.422 121.810 120.400 -0.019 0.000 3.730 196 K HA -0.178 4.142 4.320 -0.000 0.000 0.276 196 K C -0.844 175.747 176.600 -0.016 0.000 0.904 196 K CA 0.504 56.782 56.287 -0.015 0.000 0.741 196 K CB -1.630 30.864 32.500 -0.010 0.000 1.542 196 K HN 0.440 nan 8.250 nan 0.000 0.446 197 I N 1.678 122.234 120.570 -0.023 0.000 2.377 197 I HA 0.203 4.373 4.170 -0.000 0.000 0.293 197 I C 0.869 176.971 176.117 -0.025 0.000 0.987 197 I CA -0.815 60.471 61.300 -0.025 0.000 1.185 197 I CB 1.281 39.258 38.000 -0.038 0.000 1.341 197 I HN 0.249 nan 8.210 nan 0.000 0.455 198 R N 5.784 126.272 120.500 -0.020 0.000 2.410 198 R HA 0.644 4.984 4.340 -0.000 0.000 0.288 198 R C -1.526 174.752 176.300 -0.037 0.000 1.051 198 R CA -0.544 55.541 56.100 -0.027 0.000 1.021 198 R CB 1.288 31.575 30.300 -0.021 0.000 1.032 198 R HN 0.345 nan 8.270 nan 0.000 0.481 199 V N 5.321 125.207 119.914 -0.048 0.000 2.398 199 V HA 0.356 4.476 4.120 -0.000 0.000 0.286 199 V C 0.126 176.179 176.094 -0.068 0.000 1.026 199 V CA -0.733 61.534 62.300 -0.055 0.000 0.868 199 V CB 1.460 33.250 31.823 -0.055 0.000 0.982 199 V HN 0.708 nan 8.190 nan 0.000 0.443 200 I N 5.214 125.744 120.570 -0.068 0.000 2.328 200 I HA 0.341 4.511 4.170 -0.000 0.000 0.287 200 I C -0.395 175.676 176.117 -0.076 0.000 1.012 200 I CA -0.614 60.638 61.300 -0.081 0.000 1.195 200 I CB 1.770 39.725 38.000 -0.073 0.000 1.350 200 I HN 0.290 nan 8.210 nan 0.000 0.464 201 V N 8.050 127.913 119.914 -0.086 0.000 2.406 201 V HA 0.447 4.567 4.120 -0.000 0.000 0.272 201 V C 0.163 176.207 176.094 -0.084 0.000 1.043 201 V CA -0.195 62.059 62.300 -0.076 0.000 0.915 201 V CB 1.052 32.828 31.823 -0.078 0.000 0.988 201 V HN 0.800 nan 8.190 nan 0.000 0.466 202 M N 3.052 122.613 119.600 -0.065 0.000 2.683 202 M HA 0.568 5.048 4.480 -0.000 0.000 0.274 202 M C -0.793 175.469 176.300 -0.064 0.000 1.272 202 M CA -0.653 54.607 55.300 -0.066 0.000 0.833 202 M CB 1.497 34.063 32.600 -0.058 0.000 1.708 202 M HN 0.244 nan 8.290 nan 0.000 0.463 203 N N 0.873 119.526 118.700 -0.079 0.000 2.458 203 N HA 0.151 4.891 4.740 -0.000 0.000 0.270 203 N C -0.088 175.374 175.510 -0.079 0.000 1.102 203 N CA -0.094 52.867 53.050 -0.149 0.000 0.967 203 N CB 0.711 39.119 38.487 -0.131 0.000 1.078 203 N HN 0.882 nan 8.380 nan 0.000 0.471 204 Y N 2.850 123.174 120.300 0.040 0.000 2.574 204 Y HA 0.101 4.651 4.550 -0.000 0.000 0.294 204 Y C 1.887 177.850 175.900 0.104 0.000 1.142 204 Y CA 0.278 58.420 58.100 0.070 0.000 1.314 204 Y CB -0.358 38.191 38.460 0.148 0.000 0.991 204 Y HN 0.413 nan 8.280 nan 0.000 0.555 205 R N 1.324 121.912 120.500 0.146 0.000 2.148 205 R HA -0.001 4.338 4.340 -0.000 0.000 0.227 205 R C 1.069 177.425 176.300 0.094 0.000 1.103 205 R CA 1.234 57.415 56.100 0.135 0.000 0.983 205 R CB -0.131 30.178 30.300 0.015 0.000 0.874 205 R HN 0.383 nan 8.270 nan 0.000 0.451 206 K N 0.015 120.450 120.400 0.059 0.000 2.493 206 K HA 0.157 4.477 4.320 -0.000 0.000 0.207 206 K C 0.686 177.308 176.600 0.036 0.000 1.033 206 K CA -0.126 56.182 56.287 0.035 0.000 1.161 206 K CB 0.389 32.893 32.500 0.006 0.000 0.873 206 K HN 0.117 nan 8.250 nan 0.000 0.491 207 L N 1.528 122.792 121.223 0.069 0.000 2.549 207 L HA -0.180 4.160 4.340 -0.000 0.000 0.230 207 L C 1.091 177.968 176.870 0.011 0.000 1.162 207 L CA 1.020 55.883 54.840 0.038 0.000 0.834 207 L CB -0.290 41.803 42.059 0.057 0.000 0.947 207 L HN 0.432 nan 8.230 nan 0.000 0.452 208 N N -1.082 117.630 118.700 0.020 0.000 2.325 208 N HA -0.076 4.664 4.740 -0.000 0.000 0.182 208 N C 1.356 176.864 175.510 -0.003 0.000 1.088 208 N CA 0.159 53.214 53.050 0.008 0.000 0.879 208 N CB -0.051 38.449 38.487 0.021 0.000 0.983 208 N HN 0.115 nan 8.380 nan 0.000 0.471 209 R N -0.081 120.417 120.500 -0.003 0.000 2.356 209 R HA 0.227 4.567 4.340 -0.000 0.000 0.234 209 R C 0.920 177.205 176.300 -0.025 0.000 0.929 209 R CA -0.189 55.907 56.100 -0.008 0.000 1.084 209 R CB -0.231 30.067 30.300 -0.003 0.000 1.105 209 R HN 0.155 nan 8.270 nan 0.000 0.515 210 I N 1.425 121.971 120.570 -0.040 0.000 2.248 210 I HA -0.313 3.857 4.170 -0.000 0.000 0.248 210 I C 1.684 177.743 176.117 -0.095 0.000 1.107 210 I CA 1.554 62.811 61.300 -0.073 0.000 1.373 210 I CB 0.030 37.970 38.000 -0.101 0.000 1.055 210 I HN 0.119 nan 8.210 nan 0.000 0.418 211 I N 0.460 120.979 120.570 -0.085 0.000 2.286 211 I HA -0.256 3.914 4.170 -0.000 0.000 0.248 211 I C 2.118 178.224 176.117 -0.018 0.000 1.115 211 I CA 1.419 62.678 61.300 -0.067 0.000 1.392 211 I CB -1.542 36.446 38.000 -0.020 0.000 1.065 211 I HN 0.324 nan 8.210 nan 0.000 0.418 212 D N 0.940 121.333 120.400 -0.013 0.000 2.084 212 D HA -0.122 4.518 4.640 -0.000 0.000 0.196 212 D C 2.374 178.669 176.300 -0.007 0.000 0.985 212 D CA 0.933 54.933 54.000 -0.000 0.000 0.826 212 D CB 0.057 40.857 40.800 0.000 0.000 0.978 212 D HN 0.155 nan 8.370 nan 0.000 0.456 213 I N 1.510 122.065 120.570 -0.024 0.000 2.113 213 I HA -0.286 3.884 4.170 -0.000 0.000 0.242 213 I C 2.703 178.802 176.117 -0.029 0.000 1.057 213 I CA 1.067 62.347 61.300 -0.033 0.000 1.314 213 I CB -1.146 36.826 38.000 -0.047 0.000 1.022 213 I HN 0.076 nan 8.210 nan 0.000 0.408 214 L N 0.532 121.736 121.223 -0.031 0.000 2.129 214 L HA -0.223 4.116 4.340 -0.000 0.000 0.212 214 L C 2.264 179.150 176.870 0.027 0.000 1.087 214 L CA 1.700 56.536 54.840 -0.007 0.000 0.757 214 L CB -0.471 41.581 42.059 -0.011 0.000 0.896 214 L HN 0.435 nan 8.230 nan 0.000 0.434 215 K N -0.897 119.521 120.400 0.031 0.000 2.372 215 K HA 0.285 4.605 4.320 -0.000 0.000 0.200 215 K C 1.103 177.723 176.600 0.033 0.000 1.022 215 K CA 0.582 56.895 56.287 0.043 0.000 1.125 215 K CB 0.801 33.334 32.500 0.054 0.000 0.855 215 K HN 0.115 nan 8.250 nan 0.000 0.524 216 G N 1.674 110.485 108.800 0.019 0.000 2.175 216 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.244 216 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.244 216 G C 0.080 174.992 174.900 0.021 0.000 0.982 216 G CA 0.172 45.287 45.100 0.024 0.000 0.641 216 G HN 0.482 nan 8.290 nan 0.000 0.527 217 E N 0.371 120.580 120.200 0.016 0.000 2.336 217 E HA 0.423 4.773 4.350 -0.000 0.000 0.214 217 E C 0.209 176.813 176.600 0.006 0.000 1.144 217 E CA 0.233 56.641 56.400 0.013 0.000 1.294 217 E CB 0.392 30.101 29.700 0.016 0.000 1.263 217 E HN 0.488 nan 8.360 nan 0.000 0.439 218 E N -0.293 119.906 120.200 -0.001 0.000 2.388 218 E HA 0.085 4.435 4.350 -0.000 0.000 0.282 218 E C -1.009 175.579 176.600 -0.020 0.000 1.026 218 E CA -0.707 55.688 56.400 -0.008 0.000 0.820 218 E CB 1.295 30.988 29.700 -0.011 0.000 1.226 218 E HN -0.030 nan 8.360 nan 0.000 0.432 219 V N 1.883 121.784 119.914 -0.022 0.000 2.814 219 V HA 0.538 4.658 4.120 -0.000 0.000 0.307 219 V C 0.144 176.199 176.094 -0.065 0.000 1.089 219 V CA 0.636 62.912 62.300 -0.040 0.000 1.212 219 V CB -0.305 31.500 31.823 -0.030 0.000 0.912 219 V HN 0.959 nan 8.190 nan 0.000 0.497 220 S N 1.840 117.480 115.700 -0.100 0.000 2.727 220 S HA 0.380 4.850 4.470 -0.000 0.000 0.275 220 S C -0.962 173.537 174.600 -0.168 0.000 0.995 220 S CA -0.574 57.549 58.200 -0.127 0.000 0.893 220 S CB 0.615 63.752 63.200 -0.104 0.000 1.135 220 S HN 1.137 nan 8.310 nan 0.000 0.460 221 S N 0.914 116.506 115.700 -0.179 0.000 2.449 221 S HA 0.638 5.108 4.470 -0.000 0.000 0.310 221 S C -0.502 173.985 174.600 -0.188 0.000 1.096 221 S CA -0.709 57.374 58.200 -0.195 0.000 1.095 221 S CB 0.462 63.550 63.200 -0.187 0.000 1.007 221 S HN 0.604 nan 8.310 nan 0.000 0.474 222 I N 3.757 124.174 120.570 -0.255 0.000 2.330 222 I HA 0.341 4.511 4.170 -0.000 0.000 0.289 222 I C -0.987 175.028 176.117 -0.169 0.000 1.001 222 I CA -0.726 60.434 61.300 -0.234 0.000 1.193 222 I CB 1.074 38.867 38.000 -0.346 0.000 1.345 222 I HN 0.442 nan 8.210 nan 0.000 0.461 223 I N 6.580 127.086 120.570 -0.106 0.000 2.312 223 I HA 0.146 4.316 4.170 -0.000 0.000 0.291 223 I C 0.410 176.498 176.117 -0.048 0.000 1.031 223 I CA -0.156 61.104 61.300 -0.067 0.000 1.293 223 I CB 0.419 38.386 38.000 -0.055 0.000 1.403 223 I HN 0.396 nan 8.210 nan 0.000 0.484 224 E N 8.502 128.685 120.200 -0.027 0.000 2.227 224 E HA 0.325 4.675 4.350 -0.000 0.000 0.282 224 E C -2.312 174.282 176.600 -0.011 0.000 1.015 224 E CA -2.064 54.330 56.400 -0.010 0.000 0.823 224 E CB 0.768 30.477 29.700 0.014 0.000 1.081 224 E HN 0.276 nan 8.360 nan 0.000 0.396 225 P HA 0.091 nan 4.420 nan 0.000 0.275 225 P C -0.272 177.023 177.300 -0.008 0.000 1.228 225 P CA -0.142 62.950 63.100 -0.013 0.000 0.786 225 P CB 1.030 32.721 31.700 -0.014 0.000 0.927 226 V N 0.000 119.909 119.914 -0.009 0.000 2.409 226 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 226 V CA 0.000 62.296 62.300 -0.007 0.000 1.235 226 V CB 0.000 31.820 31.823 -0.004 0.000 1.184 226 V HN 0.000 nan 8.190 nan 0.000 0.556