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 3ckh_1_B DATA FIRST_RESID 1 DATA SEQUENCE NEVTLLDSRS VQGELGWIAS PLEGGWEEVS IXXXXXTPIR TYQVcNVMEP DATA SEQUENCE SQNNWLRTDW ITREGAQRVY IEIKFTLRDc NSLPGVMGTc KETFNLYYYE DATA SEQUENCE SDNDKERFIR ENQFVKIDTI AADESFTQVD XXDRIMKLNT EIRDVGPLSK DATA SEQUENCE KGFYLAFQDV GAcIALVSVR VFYK 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 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.501 175.510 -0.015 0.000 1.280 1 N CA 0.000 53.047 53.050 -0.005 0.000 0.885 1 N CB 0.000 38.468 38.487 -0.032 0.000 1.341 2 E N 1.631 121.780 120.200 -0.086 0.000 2.105 2 E HA 0.447 4.794 4.350 -0.005 0.000 0.285 2 E C -0.690 175.813 176.600 -0.162 0.000 1.055 2 E CA -0.457 55.869 56.400 -0.123 0.000 0.843 2 E CB 1.990 31.465 29.700 -0.376 0.000 1.067 2 E HN 0.169 nan 8.360 nan 0.000 0.398 3 V N 3.857 123.611 119.914 -0.267 0.000 2.350 3 V HA 0.119 4.235 4.120 -0.005 0.000 0.276 3 V C 0.383 176.309 176.094 -0.280 0.000 1.028 3 V CA -0.570 61.478 62.300 -0.419 0.000 0.860 3 V CB 1.367 32.647 31.823 -0.907 0.000 0.990 3 V HN 0.626 nan 8.190 nan 0.000 0.453 4 T N 6.461 120.951 114.554 -0.108 0.000 2.780 4 T HA 0.414 4.760 4.350 -0.005 0.000 0.294 4 T C 1.040 175.754 174.700 0.023 0.000 0.949 4 T CA -0.034 62.080 62.100 0.023 0.000 1.074 4 T CB 0.851 69.727 68.868 0.012 0.000 0.910 4 T HN 0.471 nan 8.240 nan 0.000 0.501 5 L N 3.273 124.543 121.223 0.078 0.000 2.470 5 L HA 0.457 4.794 4.340 -0.005 0.000 0.219 5 L C 0.035 176.925 176.870 0.034 0.000 1.071 5 L CA 0.228 55.099 54.840 0.052 0.000 0.850 5 L CB 0.259 42.361 42.059 0.072 0.000 1.040 5 L HN 0.365 nan 8.230 nan 0.000 0.475 6 L N -0.991 120.281 121.223 0.081 0.000 2.505 6 L HA 0.505 4.842 4.340 -0.005 0.000 0.259 6 L C -2.003 174.951 176.870 0.141 0.000 0.952 6 L CA -0.215 54.685 54.840 0.100 0.000 0.840 6 L CB 2.171 44.288 42.059 0.098 0.000 1.358 6 L HN -0.236 nan 8.230 nan 0.000 0.409 7 D N 0.996 121.475 120.400 0.132 0.000 2.429 7 D HA 0.258 4.895 4.640 -0.005 0.000 0.255 7 D C 0.971 177.342 176.300 0.119 0.000 1.257 7 D CA 0.606 54.681 54.000 0.124 0.000 0.890 7 D CB 1.211 42.058 40.800 0.077 0.000 1.267 7 D HN 0.608 nan 8.370 nan 0.000 0.521 8 S N 0.963 116.765 115.700 0.169 0.000 2.390 8 S HA -0.336 4.130 4.470 -0.005 0.000 0.234 8 S C 2.148 176.757 174.600 0.014 0.000 1.063 8 S CA 1.170 59.435 58.200 0.109 0.000 1.108 8 S CB -0.266 63.012 63.200 0.131 0.000 0.975 8 S HN 0.299 nan 8.310 nan 0.000 0.442 9 R N 1.400 121.916 120.500 0.027 0.000 2.133 9 R HA -0.047 4.289 4.340 -0.005 0.000 0.247 9 R C 2.929 179.226 176.300 -0.005 0.000 1.151 9 R CA 1.531 57.632 56.100 0.001 0.000 0.971 9 R CB -1.716 28.593 30.300 0.015 0.000 0.866 9 R HN 0.967 nan 8.270 nan 0.000 0.447 10 S N -0.493 115.214 115.700 0.012 0.000 2.605 10 S HA 0.153 4.620 4.470 -0.005 0.000 0.217 10 S C 0.716 175.321 174.600 0.008 0.000 0.958 10 S CA -0.305 57.900 58.200 0.008 0.000 0.919 10 S CB -0.068 63.141 63.200 0.014 0.000 0.780 10 S HN 0.143 nan 8.310 nan 0.000 0.507 11 V N 2.626 122.543 119.914 0.005 0.000 2.872 11 V HA 0.085 4.201 4.120 -0.005 0.000 0.307 11 V C 1.374 177.462 176.094 -0.010 0.000 1.072 11 V CA 0.008 62.312 62.300 0.005 0.000 1.148 11 V CB 0.743 32.562 31.823 -0.007 0.000 0.954 11 V HN 0.417 nan 8.190 nan 0.000 0.490 12 Q N 2.437 122.238 119.800 0.002 0.000 2.063 12 Q HA 0.147 4.484 4.340 -0.005 0.000 0.194 12 Q C 1.445 177.439 176.000 -0.009 0.000 0.974 12 Q CA 1.454 57.257 55.803 -0.001 0.000 0.827 12 Q CB -0.143 28.601 28.738 0.010 0.000 0.902 12 Q HN 0.949 nan 8.270 nan 0.000 0.462 13 G N 0.534 109.334 108.800 -0.001 0.000 3.434 13 G HA2 0.117 4.073 3.960 -0.005 0.000 0.192 13 G HA3 0.117 4.073 3.960 -0.005 0.000 0.192 13 G C -0.253 174.638 174.900 -0.016 0.000 1.704 13 G CA -0.339 44.758 45.100 -0.004 0.000 0.936 13 G HN 0.046 nan 8.290 nan 0.000 0.623 14 E N 0.787 120.988 120.200 0.003 0.000 2.360 14 E HA 0.144 4.491 4.350 -0.005 0.000 0.269 14 E C 1.445 178.048 176.600 0.005 0.000 1.022 14 E CA -0.194 56.208 56.400 0.003 0.000 0.887 14 E CB 1.955 31.678 29.700 0.039 0.000 0.990 14 E HN 0.264 nan 8.360 nan 0.000 0.426 15 L N 1.488 122.672 121.223 -0.065 0.000 2.093 15 L HA -0.117 4.220 4.340 -0.005 0.000 0.208 15 L C 1.370 178.340 176.870 0.165 0.000 1.085 15 L CA 1.207 55.955 54.840 -0.154 0.000 0.755 15 L CB -0.340 41.319 42.059 -0.667 0.000 0.904 15 L HN 0.912 nan 8.230 nan 0.000 0.435 16 G N -1.286 107.640 108.800 0.210 0.000 2.198 16 G HA2 -0.254 3.703 3.960 -0.005 0.000 0.260 16 G HA3 -0.254 3.703 3.960 -0.005 0.000 0.260 16 G C -0.316 174.882 174.900 0.497 0.000 1.025 16 G CA -0.169 45.116 45.100 0.309 0.000 0.769 16 G HN 0.159 nan 8.290 nan 0.000 0.507 17 W N -0.442 120.945 121.300 0.145 0.000 2.283 17 W HA 0.717 5.373 4.660 -0.006 0.000 0.341 17 W C 0.565 177.145 176.519 0.102 0.000 1.206 17 W CA -1.376 56.026 57.345 0.095 0.000 1.294 17 W CB 0.442 29.882 29.460 -0.033 0.000 1.154 17 W HN 0.015 nan 8.180 nan 0.000 0.613 18 I N 2.609 123.335 120.570 0.260 0.000 2.433 18 I HA 0.469 4.635 4.170 -0.005 0.000 0.292 18 I C 0.021 176.245 176.117 0.177 0.000 1.001 18 I CA -1.276 60.147 61.300 0.206 0.000 1.119 18 I CB 0.563 38.664 38.000 0.168 0.000 1.289 18 I HN 0.392 nan 8.210 nan 0.000 0.438 19 A N 3.814 126.766 122.820 0.219 0.000 2.317 19 A HA 0.547 4.863 4.320 -0.005 0.000 0.327 19 A C 0.376 178.110 177.584 0.249 0.000 1.178 19 A CA -0.370 51.825 52.037 0.263 0.000 0.817 19 A CB 1.276 20.474 19.000 0.330 0.000 1.189 19 A HN 0.684 nan 8.150 nan 0.000 0.489 20 S N 1.494 117.369 115.700 0.292 0.000 2.741 20 S HA 0.445 4.911 4.470 -0.005 0.000 0.247 20 S C -2.664 172.056 174.600 0.201 0.000 1.050 20 S CA -0.697 57.640 58.200 0.227 0.000 1.025 20 S CB -0.401 62.911 63.200 0.186 0.000 0.897 20 S HN 0.600 nan 8.310 nan 0.000 0.508 21 P HA 0.393 nan 4.420 nan 0.000 0.309 21 P C 0.668 178.058 177.300 0.151 0.000 1.438 21 P CA -0.777 62.404 63.100 0.136 0.000 1.059 21 P CB 1.364 33.127 31.700 0.105 0.000 1.231 22 L N 0.801 122.098 121.223 0.124 0.000 2.013 22 L HA -0.114 4.223 4.340 -0.005 0.000 0.212 22 L C 1.231 178.182 176.870 0.134 0.000 1.073 22 L CA 2.238 57.158 54.840 0.134 0.000 0.753 22 L CB -1.518 40.601 42.059 0.099 0.000 0.890 22 L HN 0.596 nan 8.230 nan 0.000 0.432 23 E N -2.700 117.560 120.200 0.100 0.000 2.244 23 E HA 0.500 4.847 4.350 -0.005 0.000 0.266 23 E C 0.844 177.486 176.600 0.070 0.000 0.914 23 E CA -0.092 56.358 56.400 0.084 0.000 0.794 23 E CB 1.315 31.050 29.700 0.059 0.000 1.210 23 E HN 0.392 nan 8.360 nan 0.000 0.414 24 G N -0.513 108.321 108.800 0.057 0.000 2.254 24 G HA2 -0.044 3.913 3.960 -0.005 0.000 0.225 24 G HA3 -0.044 3.913 3.960 -0.005 0.000 0.225 24 G C 1.039 175.947 174.900 0.013 0.000 1.003 24 G CA 0.969 46.088 45.100 0.031 0.000 0.622 24 G HN 1.676 nan 8.290 nan 0.000 0.507 25 G N -0.652 108.171 108.800 0.039 0.000 3.110 25 G HA2 0.444 4.401 3.960 -0.005 0.000 0.207 25 G HA3 0.444 4.401 3.960 -0.005 0.000 0.207 25 G C -0.179 174.709 174.900 -0.020 0.000 1.841 25 G CA -0.255 44.828 45.100 -0.027 0.000 0.751 25 G HN 0.303 nan 8.290 nan 0.000 0.771 26 W N 2.479 123.847 121.300 0.113 0.000 2.381 26 W HA 0.442 5.099 4.660 -0.005 0.000 0.321 26 W C 0.151 176.805 176.519 0.225 0.000 1.407 26 W CA -0.061 57.384 57.345 0.167 0.000 1.274 26 W CB 0.582 30.140 29.460 0.163 0.000 1.310 26 W HN 0.128 nan 8.180 nan 0.000 0.551 27 E N 2.303 122.768 120.200 0.442 0.000 2.288 27 E HA 0.117 4.464 4.350 -0.005 0.000 0.268 27 E C -1.102 175.520 176.600 0.038 0.000 0.885 27 E CA -1.168 55.370 56.400 0.230 0.000 0.767 27 E CB 2.116 31.877 29.700 0.102 0.000 1.220 27 E HN 0.444 nan 8.360 nan 0.000 0.427 28 E N 1.644 121.711 120.200 -0.222 0.000 2.257 28 E HA 0.257 4.604 4.350 -0.005 0.000 0.278 28 E C -1.212 175.221 176.600 -0.277 0.000 1.049 28 E CA -0.232 55.810 56.400 -0.597 0.000 0.876 28 E CB 0.775 30.137 29.700 -0.563 0.000 1.035 28 E HN 0.070 nan 8.360 nan 0.000 0.419 29 V N 4.246 124.008 119.914 -0.253 0.000 2.525 29 V HA 0.229 4.346 4.120 -0.005 0.000 0.299 29 V C -0.423 175.598 176.094 -0.121 0.000 1.034 29 V CA -0.671 61.552 62.300 -0.128 0.000 0.863 29 V CB 1.843 33.630 31.823 -0.061 0.000 0.999 29 V HN 0.694 nan 8.190 nan 0.000 0.423 30 S N 6.351 121.994 115.700 -0.096 0.000 2.525 30 S HA 0.871 5.338 4.470 -0.005 0.000 0.290 30 S C -0.626 173.944 174.600 -0.051 0.000 1.152 30 S CA -0.399 57.754 58.200 -0.078 0.000 1.072 30 S CB 0.768 63.922 63.200 -0.076 0.000 1.027 30 S HN 0.549 nan 8.310 nan 0.000 0.500 38 P HA 0.666 nan 4.420 nan 0.000 0.292 38 P C -1.153 176.128 177.300 -0.031 0.000 1.326 38 P CA -0.191 62.894 63.100 -0.026 0.000 0.787 38 P CB 0.352 32.036 31.700 -0.026 0.000 0.903 39 I N 1.983 122.532 120.570 -0.035 0.000 2.509 39 I HA 0.446 4.613 4.170 -0.005 0.000 0.293 39 I C 0.498 176.579 176.117 -0.060 0.000 1.020 39 I CA -1.119 60.157 61.300 -0.041 0.000 1.088 39 I CB 2.403 40.386 38.000 -0.028 0.000 1.267 39 I HN 0.133 nan 8.210 nan 0.000 0.430 40 R N 3.531 123.984 120.500 -0.079 0.000 2.265 40 R HA 0.493 4.829 4.340 -0.005 0.000 0.314 40 R C -0.529 175.698 176.300 -0.121 0.000 1.053 40 R CA -0.031 55.994 56.100 -0.125 0.000 0.931 40 R CB 1.302 31.508 30.300 -0.156 0.000 1.024 40 R HN 0.882 nan 8.270 nan 0.000 0.457 41 T N 0.140 114.608 114.554 -0.144 0.000 2.906 41 T HA 0.389 4.736 4.350 -0.005 0.000 0.295 41 T C -1.141 173.465 174.700 -0.157 0.000 1.075 41 T CA -0.677 61.372 62.100 -0.085 0.000 1.005 41 T CB 1.327 70.184 68.868 -0.018 0.000 1.136 41 T HN 0.388 nan 8.240 nan 0.000 0.498 42 Y N 0.842 121.133 120.300 -0.015 0.000 2.335 42 Y HA 0.559 5.106 4.550 -0.006 0.000 0.338 42 Y C 0.431 176.499 175.900 0.280 0.000 0.977 42 Y CA -0.427 57.722 58.100 0.083 0.000 1.114 42 Y CB 2.023 40.448 38.460 -0.058 0.000 1.182 42 Y HN 0.660 nan 8.280 nan 0.000 0.463 43 Q N 2.378 122.455 119.800 0.461 0.000 2.397 43 Q HA 0.775 5.111 4.340 -0.005 0.000 0.275 43 Q C -1.712 174.350 176.000 0.104 0.000 1.090 43 Q CA -1.193 54.785 55.803 0.292 0.000 0.809 43 Q CB 3.628 32.433 28.738 0.112 0.000 1.362 43 Q HN 0.471 nan 8.270 nan 0.000 0.431 44 V N 0.498 120.269 119.914 -0.238 0.000 2.932 44 V HA 0.577 4.694 4.120 -0.005 0.000 0.307 44 V C -1.752 174.165 176.094 -0.295 0.000 1.147 44 V CA -0.325 61.718 62.300 -0.428 0.000 0.951 44 V CB 2.112 33.312 31.823 -1.039 0.000 1.031 44 V HN 1.010 nan 8.190 nan 0.000 0.426 45 c N 5.372 123.855 118.600 -0.195 0.000 3.090 45 c HA 0.424 4.991 4.570 -0.005 0.000 0.227 45 c C 0.306 174.341 174.090 -0.091 0.000 1.753 45 c CA -0.475 55.782 56.329 -0.120 0.000 1.152 45 c CB -1.283 41.185 42.510 -0.069 0.000 2.036 45 c HN 0.945 nan 8.230 nan 0.000 0.610 46 N N 0.891 119.526 118.700 -0.108 0.000 3.052 46 N HA 0.086 4.823 4.740 -0.005 0.000 0.302 46 N C 1.527 177.006 175.510 -0.052 0.000 1.332 46 N CA -0.011 52.997 53.050 -0.071 0.000 1.129 46 N CB 0.744 39.188 38.487 -0.072 0.000 1.436 46 N HN 0.636 nan 8.380 nan 0.000 0.536 47 V N -2.553 117.334 119.914 -0.044 0.000 3.078 47 V HA -0.154 3.963 4.120 -0.005 0.000 0.265 47 V C 1.768 177.852 176.094 -0.017 0.000 1.122 47 V CA 1.194 63.477 62.300 -0.028 0.000 1.141 47 V CB -0.479 31.332 31.823 -0.020 0.000 0.735 47 V HN 0.484 nan 8.190 nan 0.000 0.498 48 M N 0.244 119.833 119.600 -0.018 0.000 2.216 48 M HA 0.132 4.608 4.480 -0.005 0.000 0.264 48 M C 0.947 177.242 176.300 -0.009 0.000 1.080 48 M CA 0.810 56.104 55.300 -0.011 0.000 1.153 48 M CB -0.436 32.157 32.600 -0.011 0.000 1.356 48 M HN 0.485 nan 8.290 nan 0.000 0.432 49 E N 2.464 122.657 120.200 -0.012 0.000 2.413 49 E HA 0.093 4.439 4.350 -0.005 0.000 0.263 49 E C -2.184 174.414 176.600 -0.003 0.000 1.015 49 E CA -1.399 54.997 56.400 -0.007 0.000 0.916 49 E CB 0.003 29.696 29.700 -0.010 0.000 0.947 49 E HN 0.179 nan 8.360 nan 0.000 0.440 50 P HA -0.035 nan 4.420 nan 0.000 0.278 50 P C -0.623 176.685 177.300 0.014 0.000 1.266 50 P CA -0.415 62.690 63.100 0.008 0.000 0.807 50 P CB 0.580 32.286 31.700 0.010 0.000 1.094 51 S N -1.136 114.576 115.700 0.020 0.000 3.231 51 S HA -0.192 4.274 4.470 -0.005 0.000 0.334 51 S C 0.255 174.877 174.600 0.036 0.000 0.910 51 S CA 0.428 58.646 58.200 0.031 0.000 1.342 51 S CB -1.887 61.332 63.200 0.032 0.000 0.950 51 S HN 0.493 nan 8.310 nan 0.000 0.526 52 Q N 1.381 121.199 119.800 0.031 0.000 2.230 52 Q HA 0.565 4.901 4.340 -0.005 0.000 0.248 52 Q C 0.280 176.322 176.000 0.069 0.000 0.915 52 Q CA -0.290 55.532 55.803 0.031 0.000 0.900 52 Q CB 1.401 30.134 28.738 -0.009 0.000 1.229 52 Q HN 0.810 nan 8.270 nan 0.000 0.439 53 N N 1.845 120.609 118.700 0.107 0.000 2.785 53 N HA 0.085 4.822 4.740 -0.005 0.000 0.224 53 N C -1.701 174.005 175.510 0.327 0.000 1.448 53 N CA -0.108 53.076 53.050 0.223 0.000 0.748 53 N CB 0.322 38.958 38.487 0.249 0.000 1.385 53 N HN 0.328 nan 8.380 nan 0.000 0.538 54 N N 1.191 120.009 118.700 0.197 0.000 2.419 54 N HA 0.309 5.046 4.740 -0.005 0.000 0.277 54 N C -1.065 174.695 175.510 0.416 0.000 1.006 54 N CA -0.003 53.190 53.050 0.239 0.000 0.923 54 N CB 0.812 39.246 38.487 -0.088 0.000 1.140 54 N HN 0.308 nan 8.380 nan 0.000 0.488 55 W N 1.703 123.191 121.300 0.313 0.000 2.689 55 W HA 0.570 5.227 4.660 -0.005 0.000 0.340 55 W C -0.372 176.262 176.519 0.192 0.000 1.060 55 W CA -0.713 56.760 57.345 0.213 0.000 1.218 55 W CB 1.144 30.582 29.460 -0.036 0.000 1.410 55 W HN 0.220 nan 8.180 nan 0.000 0.528 56 L N 4.240 125.521 121.223 0.096 0.000 2.438 56 L HA 0.664 5.001 4.340 -0.005 0.000 0.270 56 L C -0.731 176.102 176.870 -0.060 0.000 0.972 56 L CA -1.037 53.725 54.840 -0.129 0.000 0.831 56 L CB 1.410 43.002 42.059 -0.779 0.000 1.273 56 L HN 0.562 nan 8.230 nan 0.000 0.405 57 R N 1.856 122.326 120.500 -0.051 0.000 2.621 57 R HA 0.780 5.116 4.340 -0.005 0.000 0.292 57 R C -0.407 175.749 176.300 -0.239 0.000 0.969 57 R CA -0.142 55.908 56.100 -0.084 0.000 0.887 57 R CB 1.416 31.749 30.300 0.056 0.000 1.180 57 R HN 0.709 nan 8.270 nan 0.000 0.450 58 T N -0.508 113.758 114.554 -0.479 0.000 2.667 58 T HA 0.085 4.431 4.350 -0.005 0.000 0.305 58 T C 0.305 174.911 174.700 -0.156 0.000 1.022 58 T CA -0.280 61.270 62.100 -0.917 0.000 0.995 58 T CB 0.372 68.746 68.868 -0.824 0.000 1.026 58 T HN 0.761 nan 8.240 nan 0.000 0.527 59 D N -1.035 119.345 120.400 -0.034 0.000 2.478 59 D HA 0.124 4.761 4.640 -0.005 0.000 0.269 59 D C -0.428 175.915 176.300 0.071 0.000 1.232 59 D CA -1.075 53.079 54.000 0.257 0.000 1.059 59 D CB -0.270 40.707 40.800 0.296 0.000 1.104 59 D HN 0.787 nan 8.370 nan 0.000 0.566 60 W N -0.301 120.876 121.300 -0.206 0.000 2.210 60 W HA 0.344 5.002 4.660 -0.004 0.000 0.330 60 W C -0.503 175.720 176.519 -0.494 0.000 1.334 60 W CA -0.224 56.683 57.345 -0.730 0.000 1.227 60 W CB 0.197 29.347 29.460 -0.517 0.000 1.178 60 W HN 0.181 nan 8.180 nan 0.000 0.560 61 I N 7.094 126.762 120.570 -1.504 0.000 2.537 61 I HA 0.034 4.200 4.170 -0.005 0.000 0.276 61 I C 0.620 175.720 176.117 -1.695 0.000 1.063 61 I CA -0.739 59.761 61.300 -1.333 0.000 1.144 61 I CB 0.915 38.130 38.000 -1.307 0.000 1.252 61 I HN 0.325 nan 8.210 nan 0.000 0.480 62 T N 4.037 117.643 114.554 -1.581 0.000 2.906 62 T HA -0.047 4.300 4.350 -0.005 0.000 0.329 62 T C 1.333 175.758 174.700 -0.457 0.000 1.091 62 T CA 0.636 62.115 62.100 -1.035 0.000 1.127 62 T CB 0.439 69.092 68.868 -0.358 0.000 1.035 62 T HN 0.838 nan 8.240 nan 0.000 0.547 63 R N 1.471 121.861 120.500 -0.183 0.000 2.404 63 R HA 0.302 4.639 4.340 -0.005 0.000 0.237 63 R C 0.636 176.930 176.300 -0.011 0.000 0.907 63 R CA 0.241 56.346 56.100 0.008 0.000 1.063 63 R CB 0.012 30.353 30.300 0.069 0.000 1.134 63 R HN 0.842 nan 8.270 nan 0.000 0.529 64 E N 0.607 120.808 120.200 0.001 0.000 2.440 64 E HA -0.207 4.140 4.350 -0.005 0.000 0.246 64 E C 0.225 176.771 176.600 -0.089 0.000 1.165 64 E CA 0.521 56.931 56.400 0.016 0.000 0.726 64 E CB -1.503 28.279 29.700 0.137 0.000 1.271 64 E HN 0.783 nan 8.360 nan 0.000 0.397 65 G N -1.130 107.618 108.800 -0.087 0.000 2.225 65 G HA2 -0.247 3.710 3.960 -0.005 0.000 0.267 65 G HA3 -0.247 3.710 3.960 -0.005 0.000 0.267 65 G C 0.256 175.019 174.900 -0.229 0.000 1.024 65 G CA 0.500 45.530 45.100 -0.117 0.000 0.784 65 G HN 0.844 nan 8.290 nan 0.000 0.507 66 A N -1.810 120.797 122.820 -0.355 0.000 2.302 66 A HA 0.870 5.187 4.320 -0.005 0.000 0.285 66 A C 1.078 178.514 177.584 -0.247 0.000 1.105 66 A CA 1.263 53.026 52.037 -0.457 0.000 0.816 66 A CB 0.833 19.348 19.000 -0.807 0.000 1.067 66 A HN 1.606 nan 8.150 nan 0.000 0.489 67 Q N 0.366 120.048 119.800 -0.198 0.000 2.376 67 Q HA 0.243 4.579 4.340 -0.005 0.000 0.206 67 Q C 0.989 176.874 176.000 -0.191 0.000 0.921 67 Q CA 1.440 57.149 55.803 -0.156 0.000 0.911 67 Q CB 0.026 28.696 28.738 -0.114 0.000 1.032 67 Q HN 0.837 nan 8.270 nan 0.000 0.510 68 R N -0.261 120.114 120.500 -0.208 0.000 2.538 68 R HA 0.561 4.898 4.340 -0.005 0.000 0.292 68 R C -1.172 174.920 176.300 -0.346 0.000 1.008 68 R CA -0.242 55.673 56.100 -0.307 0.000 0.896 68 R CB 2.209 32.332 30.300 -0.295 0.000 1.187 68 R HN 0.385 nan 8.270 nan 0.000 0.440 69 V N 1.676 121.305 119.914 -0.476 0.000 2.815 69 V HA 0.660 4.776 4.120 -0.005 0.000 0.314 69 V C -1.422 174.265 176.094 -0.679 0.000 1.064 69 V CA -0.736 61.326 62.300 -0.397 0.000 0.952 69 V CB 1.636 33.345 31.823 -0.191 0.000 1.020 69 V HN 0.721 nan 8.190 nan 0.000 0.439 70 Y N 3.029 122.978 120.300 -0.586 0.000 2.387 70 Y HA 0.748 5.296 4.550 -0.003 0.000 0.336 70 Y C 0.060 175.674 175.900 -0.477 0.000 1.067 70 Y CA -0.782 56.901 58.100 -0.695 0.000 1.114 70 Y CB 1.943 39.664 38.460 -1.232 0.000 1.208 70 Y HN 0.563 nan 8.280 nan 0.000 0.458 71 I N 2.387 122.914 120.570 -0.071 0.000 2.437 71 I HA 0.180 4.347 4.170 -0.005 0.000 0.279 71 I C -0.507 175.725 176.117 0.191 0.000 1.028 71 I CA -0.436 60.910 61.300 0.076 0.000 1.142 71 I CB 1.177 39.205 38.000 0.047 0.000 1.266 71 I HN 0.585 nan 8.210 nan 0.000 0.461 72 E N 7.862 128.238 120.200 0.295 0.000 2.167 72 E HA 0.490 4.836 4.350 -0.005 0.000 0.284 72 E C -1.087 175.687 176.600 0.290 0.000 1.016 72 E CA -0.425 56.158 56.400 0.306 0.000 0.817 72 E CB 0.997 30.906 29.700 0.348 0.000 1.080 72 E HN 0.525 nan 8.360 nan 0.000 0.397 73 I N 4.087 124.844 120.570 0.311 0.000 2.530 73 I HA 0.352 4.519 4.170 -0.005 0.000 0.297 73 I C -0.150 176.203 176.117 0.393 0.000 1.011 73 I CA -0.984 60.537 61.300 0.368 0.000 1.107 73 I CB 1.871 40.146 38.000 0.458 0.000 1.285 73 I HN 0.361 nan 8.210 nan 0.000 0.436 74 K N 6.783 127.383 120.400 0.334 0.000 2.483 74 K HA 0.538 4.854 4.320 -0.005 0.000 0.256 74 K C -1.411 175.355 176.600 0.276 0.000 0.961 74 K CA -0.480 55.948 56.287 0.234 0.000 0.873 74 K CB 1.677 34.255 32.500 0.131 0.000 1.107 74 K HN 0.500 nan 8.250 nan 0.000 0.432 75 F N -1.072 118.958 119.950 0.134 0.000 2.601 75 F HA 0.487 5.010 4.527 -0.005 0.000 0.309 75 F C -0.267 175.601 175.800 0.114 0.000 1.089 75 F CA -1.054 57.018 58.000 0.120 0.000 0.940 75 F CB 1.121 40.223 39.000 0.171 0.000 1.273 75 F HN 0.268 nan 8.300 nan 0.000 0.450 76 T N 1.203 115.830 114.554 0.123 0.000 2.928 76 T HA 0.718 5.065 4.350 -0.005 0.000 0.284 76 T C -1.055 173.793 174.700 0.247 0.000 1.008 76 T CA -0.733 61.396 62.100 0.049 0.000 1.057 76 T CB 1.820 70.704 68.868 0.026 0.000 1.018 76 T HN 1.133 nan 8.240 nan 0.000 0.493 77 L N 1.568 122.898 121.223 0.179 0.000 2.617 77 L HA 0.489 4.826 4.340 -0.005 0.000 0.259 77 L C -0.260 176.677 176.870 0.111 0.000 0.995 77 L CA -0.820 54.163 54.840 0.237 0.000 0.899 77 L CB 1.304 43.627 42.059 0.440 0.000 1.181 77 L HN 0.814 nan 8.230 nan 0.000 0.437 78 R N 3.787 124.328 120.500 0.069 0.000 2.404 78 R HA 0.056 4.393 4.340 -0.005 0.000 0.315 78 R C 0.101 176.418 176.300 0.028 0.000 1.032 78 R CA -0.141 55.976 56.100 0.028 0.000 0.992 78 R CB 0.274 30.583 30.300 0.015 0.000 0.959 78 R HN 0.606 nan 8.270 nan 0.000 0.428 79 D N 2.956 123.365 120.400 0.015 0.000 2.749 79 D HA -0.179 4.457 4.640 -0.005 0.000 0.222 79 D C 0.461 176.770 176.300 0.014 0.000 1.131 79 D CA 0.462 54.471 54.000 0.015 0.000 0.845 79 D CB 0.687 41.487 40.800 -0.000 0.000 1.196 79 D HN 0.662 nan 8.370 nan 0.000 0.503 80 c N 2.924 121.534 118.600 0.017 0.000 2.468 80 c HA -0.033 4.533 4.570 -0.005 0.000 0.277 80 c C 2.137 176.232 174.090 0.008 0.000 1.400 80 c CA -0.159 56.178 56.329 0.013 0.000 1.770 80 c CB -0.792 41.728 42.510 0.016 0.000 1.905 80 c HN 0.597 nan 8.230 nan 0.000 0.519 81 N N 1.223 119.927 118.700 0.007 0.000 2.457 81 N HA -0.063 4.674 4.740 -0.005 0.000 0.180 81 N C 1.559 177.070 175.510 0.002 0.000 1.050 81 N CA 1.216 54.268 53.050 0.004 0.000 0.906 81 N CB -0.215 38.275 38.487 0.005 0.000 0.968 81 N HN 0.648 nan 8.380 nan 0.000 0.445 82 S N -0.283 115.417 115.700 0.000 0.000 2.660 82 S HA 0.263 4.729 4.470 -0.005 0.000 0.227 82 S C 0.488 175.086 174.600 -0.002 0.000 0.948 82 S CA -0.364 57.835 58.200 -0.002 0.000 0.948 82 S CB -0.305 62.892 63.200 -0.005 0.000 0.779 82 S HN 0.059 nan 8.310 nan 0.000 0.487 83 L N 0.470 121.692 121.223 -0.001 0.000 2.327 83 L HA 0.722 5.059 4.340 -0.005 0.000 0.258 83 L C -2.813 174.055 176.870 -0.002 0.000 1.024 83 L CA -2.528 52.311 54.840 -0.002 0.000 0.825 83 L CB 1.558 43.615 42.059 -0.003 0.000 1.386 83 L HN -0.070 nan 8.230 nan 0.000 0.417 84 P HA 0.354 nan 4.420 nan 0.000 0.285 84 P C -0.070 177.228 177.300 -0.003 0.000 1.280 84 P CA -0.400 62.698 63.100 -0.003 0.000 0.862 84 P CB 1.317 33.015 31.700 -0.003 0.000 1.153 85 G N -0.112 108.687 108.800 -0.002 0.000 2.386 85 G HA2 -0.185 3.772 3.960 -0.005 0.000 0.295 85 G HA3 -0.185 3.772 3.960 -0.005 0.000 0.295 85 G C 0.353 175.252 174.900 -0.002 0.000 0.979 85 G CA 0.377 45.476 45.100 -0.002 0.000 1.193 85 G HN 0.457 nan 8.290 nan 0.000 0.508 86 V N 1.449 121.363 119.914 -0.000 0.000 3.473 86 V HA 0.325 4.442 4.120 -0.005 0.000 0.253 86 V C 1.552 177.648 176.094 0.003 0.000 1.340 86 V CA 1.352 63.652 62.300 0.001 0.000 1.103 86 V CB 0.039 31.863 31.823 0.001 0.000 0.881 86 V HN 0.824 nan 8.190 nan 0.000 0.451 87 M N 0.848 120.450 119.600 0.004 0.000 2.252 87 M HA 0.471 4.948 4.480 -0.005 0.000 0.348 87 M C 1.030 177.333 176.300 0.006 0.000 1.334 87 M CA 1.739 57.042 55.300 0.005 0.000 1.071 87 M CB 0.165 32.768 32.600 0.005 0.000 1.763 87 M HN 0.326 nan 8.290 nan 0.000 0.452 88 G N 1.834 110.638 108.800 0.007 0.000 2.253 88 G HA2 -0.313 3.644 3.960 -0.005 0.000 0.251 88 G HA3 -0.313 3.644 3.960 -0.005 0.000 0.251 88 G C 0.781 175.686 174.900 0.009 0.000 0.998 88 G CA 0.669 45.774 45.100 0.008 0.000 0.621 88 G HN 1.042 nan 8.290 nan 0.000 0.524 89 T N -1.542 113.016 114.554 0.007 0.000 2.954 89 T HA 0.333 4.680 4.350 -0.005 0.000 0.252 89 T C 1.098 175.801 174.700 0.005 0.000 0.983 89 T CA 1.276 63.380 62.100 0.006 0.000 0.941 89 T CB -0.160 68.709 68.868 0.002 0.000 1.141 89 T HN 0.822 nan 8.240 nan 0.000 0.500 90 c N 3.090 121.694 118.600 0.006 0.000 2.350 90 c HA 0.872 5.439 4.570 -0.005 0.000 0.348 90 c C 0.373 174.472 174.090 0.014 0.000 1.260 90 c CA -0.206 56.127 56.329 0.006 0.000 1.966 90 c CB -0.371 42.142 42.510 0.005 0.000 2.380 90 c HN 0.641 nan 8.230 nan 0.000 0.535 91 K N 3.151 123.562 120.400 0.018 0.000 2.395 91 K HA 0.629 4.945 4.320 -0.005 0.000 0.247 91 K C -0.141 176.487 176.600 0.046 0.000 0.973 91 K CA -0.421 55.884 56.287 0.030 0.000 0.828 91 K CB 0.950 33.469 32.500 0.031 0.000 1.272 91 K HN 0.808 nan 8.250 nan 0.000 0.439 92 E N 0.511 120.744 120.200 0.056 0.000 2.624 92 E HA 0.121 4.468 4.350 -0.005 0.000 0.210 92 E C -0.000 176.659 176.600 0.098 0.000 0.997 92 E CA 0.117 56.568 56.400 0.084 0.000 0.999 92 E CB 1.056 30.800 29.700 0.073 0.000 1.040 92 E HN 0.794 nan 8.360 nan 0.000 0.469 93 T N -1.638 112.960 114.554 0.073 0.000 2.841 93 T HA 0.737 5.084 4.350 -0.005 0.000 0.276 93 T C -0.393 174.378 174.700 0.117 0.000 1.003 93 T CA -0.875 61.238 62.100 0.022 0.000 0.995 93 T CB 1.386 70.230 68.868 -0.040 0.000 1.260 93 T HN 0.083 nan 8.240 nan 0.000 0.581 94 F N -1.544 118.371 119.950 -0.058 0.000 2.773 94 F HA 0.708 5.231 4.527 -0.006 0.000 0.314 94 F C -1.945 173.809 175.800 -0.075 0.000 1.160 94 F CA -1.429 56.544 58.000 -0.046 0.000 0.920 94 F CB 0.812 39.809 39.000 -0.005 0.000 1.323 94 F HN 0.685 nan 8.300 nan 0.000 0.457 95 N N 0.887 119.688 118.700 0.168 0.000 2.314 95 N HA 0.643 5.380 4.740 -0.005 0.000 0.304 95 N C -1.959 173.531 175.510 -0.032 0.000 1.073 95 N CA -0.899 52.090 53.050 -0.102 0.000 0.822 95 N CB 2.534 40.929 38.487 -0.153 0.000 1.280 95 N HN 0.720 nan 8.380 nan 0.000 0.489 96 L N 2.283 123.360 121.223 -0.243 0.000 2.317 96 L HA 0.554 4.891 4.340 -0.005 0.000 0.281 96 L C -1.698 174.969 176.870 -0.338 0.000 1.024 96 L CA -0.347 54.381 54.840 -0.187 0.000 0.810 96 L CB 0.383 42.382 42.059 -0.099 0.000 1.240 96 L HN 0.507 nan 8.230 nan 0.000 0.427 97 Y N 4.117 124.323 120.300 -0.157 0.000 2.545 97 Y HA 0.605 5.152 4.550 -0.005 0.000 0.348 97 Y C -0.822 175.231 175.900 0.254 0.000 1.002 97 Y CA -0.423 57.709 58.100 0.055 0.000 1.039 97 Y CB 1.939 40.405 38.460 0.009 0.000 1.271 97 Y HN 0.634 nan 8.280 nan 0.000 0.467 98 Y N -0.186 120.356 120.300 0.404 0.000 2.638 98 Y HA 0.760 5.307 4.550 -0.004 0.000 0.339 98 Y C -2.125 173.994 175.900 0.367 0.000 1.084 98 Y CA -1.880 56.440 58.100 0.367 0.000 1.068 98 Y CB 2.112 40.598 38.460 0.044 0.000 1.294 98 Y HN 0.541 nan 8.280 nan 0.000 0.480 99 Y N 1.240 121.564 120.300 0.040 0.000 2.294 99 Y HA 0.383 4.930 4.550 -0.005 0.000 0.329 99 Y C -1.406 174.540 175.900 0.077 0.000 1.135 99 Y CA -0.977 56.965 58.100 -0.265 0.000 1.213 99 Y CB 1.134 39.091 38.460 -0.839 0.000 1.141 99 Y HN 0.840 nan 8.280 nan 0.000 0.446 100 E N 3.111 123.077 120.200 -0.389 0.000 2.390 100 E HA 0.491 4.838 4.350 -0.005 0.000 0.261 100 E C -0.522 175.738 176.600 -0.566 0.000 1.076 100 E CA -0.187 56.074 56.400 -0.232 0.000 0.905 100 E CB 1.464 31.125 29.700 -0.065 0.000 0.984 100 E HN 0.514 nan 8.360 nan 0.000 0.427 101 S N 0.232 115.842 115.700 -0.150 0.000 2.611 101 S HA 0.139 4.606 4.470 -0.005 0.000 0.270 101 S C -1.240 173.463 174.600 0.172 0.000 1.131 101 S CA -0.729 57.441 58.200 -0.049 0.000 0.826 101 S CB 1.139 64.364 63.200 0.042 0.000 1.095 101 S HN 0.476 nan 8.310 nan 0.000 0.461 102 D N 1.117 121.565 120.400 0.079 0.000 2.441 102 D HA 0.175 4.812 4.640 -0.005 0.000 0.210 102 D C 0.037 176.250 176.300 -0.144 0.000 1.102 102 D CA 0.038 54.052 54.000 0.024 0.000 0.840 102 D CB -0.052 40.751 40.800 0.006 0.000 0.990 102 D HN 0.412 nan 8.370 nan 0.000 0.505 103 N N 1.721 120.367 118.700 -0.090 0.000 2.497 103 N HA -0.007 4.729 4.740 -0.005 0.000 0.271 103 N C 0.224 175.515 175.510 -0.364 0.000 1.142 103 N CA 0.077 53.034 53.050 -0.154 0.000 0.965 103 N CB 1.282 39.764 38.487 -0.009 0.000 1.077 103 N HN -0.033 nan 8.380 nan 0.000 0.462 104 D N 1.020 121.088 120.400 -0.553 0.000 2.349 104 D HA 0.077 4.714 4.640 -0.005 0.000 0.214 104 D C -0.263 175.971 176.300 -0.109 0.000 1.063 104 D CA 0.559 54.112 54.000 -0.744 0.000 0.847 104 D CB 0.152 40.345 40.800 -1.011 0.000 0.933 104 D HN 0.440 nan 8.370 nan 0.000 0.513 105 K N 0.844 121.230 120.400 -0.024 0.000 2.934 105 K HA 0.140 4.457 4.320 -0.005 0.000 0.210 105 K C -0.535 176.112 176.600 0.078 0.000 1.122 105 K CA -0.514 55.812 56.287 0.064 0.000 1.033 105 K CB 0.888 33.398 32.500 0.016 0.000 0.779 105 K HN 0.066 nan 8.250 nan 0.000 0.459 106 E N 2.034 122.308 120.200 0.124 0.000 2.585 106 E HA -0.068 4.279 4.350 -0.005 0.000 0.252 106 E C 0.457 177.046 176.600 -0.019 0.000 0.981 106 E CA 0.645 57.050 56.400 0.009 0.000 0.943 106 E CB 0.668 30.287 29.700 -0.135 0.000 0.923 106 E HN 0.295 nan 8.360 nan 0.000 0.486 107 R N 1.905 122.406 120.500 0.001 0.000 1.583 107 R HA 0.104 4.441 4.340 -0.005 0.000 0.123 107 R C 0.787 177.119 176.300 0.054 0.000 1.213 107 R CA -0.226 55.900 56.100 0.044 0.000 1.768 107 R CB -0.291 30.048 30.300 0.065 0.000 0.787 107 R HN 0.376 nan 8.270 nan 0.000 0.619 108 F N 1.747 121.656 119.950 -0.068 0.000 2.495 108 F HA 0.301 4.824 4.527 -0.005 0.000 0.365 108 F C -0.434 175.278 175.800 -0.146 0.000 1.090 108 F CA -0.379 57.567 58.000 -0.091 0.000 1.235 108 F CB 0.362 39.315 39.000 -0.079 0.000 1.119 108 F HN 0.066 nan 8.300 nan 0.000 0.562 109 I N 6.585 126.601 120.570 -0.923 0.000 2.436 109 I HA 0.368 4.535 4.170 -0.005 0.000 0.289 109 I C -0.167 175.250 176.117 -1.166 0.000 1.010 109 I CA -0.870 59.885 61.300 -0.909 0.000 1.098 109 I CB 1.728 39.320 38.000 -0.680 0.000 1.266 109 I HN 0.467 nan 8.210 nan 0.000 0.434 110 R N 3.855 123.789 120.500 -0.944 0.000 2.522 110 R HA -0.015 4.322 4.340 -0.005 0.000 0.284 110 R C 1.343 177.338 176.300 -0.510 0.000 1.032 110 R CA 0.081 55.772 56.100 -0.681 0.000 1.049 110 R CB 0.579 30.648 30.300 -0.385 0.000 0.956 110 R HN 0.686 nan 8.270 nan 0.000 0.422 111 E N 2.556 122.420 120.200 -0.561 0.000 2.233 111 E HA -0.302 4.045 4.350 -0.005 0.000 0.199 111 E C 0.447 176.831 176.600 -0.360 0.000 1.004 111 E CA 1.470 57.421 56.400 -0.749 0.000 0.819 111 E CB 0.186 29.314 29.700 -0.952 0.000 0.738 111 E HN 0.476 nan 8.360 nan 0.000 0.478 112 N N 0.253 118.802 118.700 -0.252 0.000 2.463 112 N HA -0.047 4.690 4.740 -0.005 0.000 0.181 112 N C 0.881 176.313 175.510 -0.130 0.000 1.078 112 N CA 0.582 53.551 53.050 -0.135 0.000 0.902 112 N CB 0.202 38.622 38.487 -0.111 0.000 0.970 112 N HN 0.373 nan 8.380 nan 0.000 0.451 113 Q N -0.861 118.786 119.800 -0.255 0.000 2.425 113 Q HA 0.113 4.450 4.340 -0.005 0.000 0.204 113 Q C -0.450 175.362 176.000 -0.313 0.000 0.933 113 Q CA 0.225 55.816 55.803 -0.353 0.000 0.939 113 Q CB 0.150 28.442 28.738 -0.743 0.000 1.044 113 Q HN 0.210 nan 8.270 nan 0.000 0.513 114 F N 1.231 121.081 119.950 -0.165 0.000 2.411 114 F HA 0.156 4.680 4.527 -0.006 0.000 0.350 114 F C 0.083 175.963 175.800 0.133 0.000 1.114 114 F CA -0.895 57.107 58.000 0.004 0.000 1.135 114 F CB 1.019 40.017 39.000 -0.003 0.000 1.120 114 F HN -0.266 nan 8.300 nan 0.000 0.495 115 V N 4.537 124.557 119.914 0.175 0.000 2.408 115 V HA 0.121 4.237 4.120 -0.005 0.000 0.267 115 V C 0.186 176.418 176.094 0.230 0.000 1.047 115 V CA -1.148 61.192 62.300 0.066 0.000 0.937 115 V CB 0.791 32.398 31.823 -0.360 0.000 0.999 115 V HN 0.617 nan 8.190 nan 0.000 0.472 116 K N 4.713 125.220 120.400 0.179 0.000 2.412 116 K HA 0.259 4.576 4.320 -0.005 0.000 0.284 116 K C 0.611 177.120 176.600 -0.152 0.000 1.046 116 K CA -0.169 55.928 56.287 -0.317 0.000 0.999 116 K CB 0.528 32.797 32.500 -0.386 0.000 0.941 116 K HN 0.637 nan 8.250 nan 0.000 0.474 117 I N 1.790 122.260 120.570 -0.167 0.000 2.339 117 I HA -0.016 4.151 4.170 -0.005 0.000 0.245 117 I C 0.436 176.472 176.117 -0.135 0.000 1.096 117 I CA 0.667 61.927 61.300 -0.067 0.000 1.408 117 I CB 0.018 37.983 38.000 -0.058 0.000 1.092 117 I HN 0.786 nan 8.210 nan 0.000 0.423 118 D N -1.514 118.756 120.400 -0.217 0.000 2.926 118 D HA 0.107 4.744 4.640 -0.005 0.000 0.272 118 D C -1.010 175.138 176.300 -0.253 0.000 1.172 118 D CA -0.348 53.537 54.000 -0.193 0.000 0.731 118 D CB 1.215 41.932 40.800 -0.139 0.000 1.282 118 D HN -0.244 nan 8.370 nan 0.000 0.430 119 T N 1.656 116.084 114.554 -0.211 0.000 2.869 119 T HA 0.557 4.904 4.350 -0.005 0.000 0.295 119 T C 0.130 174.656 174.700 -0.290 0.000 0.987 119 T CA -0.153 61.804 62.100 -0.238 0.000 1.109 119 T CB 0.215 68.993 68.868 -0.151 0.000 0.932 119 T HN 0.165 nan 8.240 nan 0.000 0.518 120 I N 2.666 122.941 120.570 -0.491 0.000 2.418 120 I HA 0.604 4.771 4.170 -0.005 0.000 0.287 120 I C 0.385 176.235 176.117 -0.446 0.000 1.008 120 I CA -0.814 60.141 61.300 -0.576 0.000 1.104 120 I CB 1.519 38.903 38.000 -1.026 0.000 1.264 120 I HN 0.693 nan 8.210 nan 0.000 0.438 121 A N 4.636 127.387 122.820 -0.116 0.000 3.540 121 A HA 0.918 5.234 4.320 -0.005 0.000 0.180 121 A C 0.807 178.583 177.584 0.321 0.000 1.231 121 A CA 0.373 52.454 52.037 0.074 0.000 0.873 121 A CB 0.372 19.403 19.000 0.052 0.000 1.548 121 A HN 0.697 nan 8.150 nan 0.000 0.570 122 A N -0.936 122.038 122.820 0.257 0.000 1.884 122 A HA 0.338 4.655 4.320 -0.005 0.000 0.212 122 A C 0.418 178.116 177.584 0.189 0.000 1.265 122 A CA 1.067 53.252 52.037 0.246 0.000 0.626 122 A CB -0.646 18.450 19.000 0.159 0.000 0.943 122 A HN 0.672 nan 8.150 nan 0.000 0.466 123 D N -0.552 119.944 120.400 0.159 0.000 2.354 123 D HA 0.336 4.973 4.640 -0.005 0.000 0.247 123 D C 0.874 177.234 176.300 0.099 0.000 1.138 123 D CA -0.303 53.784 54.000 0.145 0.000 0.958 123 D CB 0.704 41.583 40.800 0.131 0.000 1.144 123 D HN 0.208 nan 8.370 nan 0.000 0.458 124 E N -0.168 120.070 120.200 0.064 0.000 2.079 124 E HA -0.025 4.322 4.350 -0.005 0.000 0.191 124 E C 0.561 177.152 176.600 -0.016 0.000 0.961 124 E CA 0.325 56.744 56.400 0.032 0.000 0.823 124 E CB -0.271 29.422 29.700 -0.011 0.000 0.789 124 E HN 0.470 nan 8.360 nan 0.000 0.459 125 S N 0.914 116.592 115.700 -0.038 0.000 2.568 125 S HA 0.270 4.736 4.470 -0.005 0.000 0.282 125 S C -0.107 174.481 174.600 -0.020 0.000 1.338 125 S CA -0.469 57.660 58.200 -0.119 0.000 1.045 125 S CB 0.088 63.252 63.200 -0.060 0.000 0.873 125 S HN 0.164 nan 8.310 nan 0.000 0.516 126 F N -1.658 118.269 119.950 -0.038 0.000 2.769 126 F HA 0.645 5.169 4.527 -0.004 0.000 0.313 126 F C -1.327 174.446 175.800 -0.046 0.000 1.146 126 F CA -1.000 56.963 58.000 -0.062 0.000 0.934 126 F CB 0.855 39.808 39.000 -0.080 0.000 1.283 126 F HN 0.486 nan 8.300 nan 0.000 0.443 127 T N 2.780 117.544 114.554 0.350 0.000 2.812 127 T HA 0.361 4.708 4.350 -0.005 0.000 0.282 127 T C -0.841 173.972 174.700 0.187 0.000 0.990 127 T CA -0.676 61.562 62.100 0.230 0.000 0.960 127 T CB 1.609 70.531 68.868 0.090 0.000 0.948 127 T HN 0.578 nan 8.240 nan 0.000 0.438 128 Q N 2.097 122.006 119.800 0.183 0.000 2.364 128 Q HA 0.438 4.775 4.340 -0.005 0.000 0.267 128 Q C -0.126 175.895 176.000 0.034 0.000 0.999 128 Q CA -0.155 55.690 55.803 0.070 0.000 0.886 128 Q CB 1.315 30.100 28.738 0.079 0.000 1.243 128 Q HN 0.625 nan 8.270 nan 0.000 0.415 129 V N -0.967 118.949 119.914 0.003 0.000 2.697 129 V HA 0.398 4.515 4.120 -0.005 0.000 0.300 129 V C -0.870 175.219 176.094 -0.007 0.000 1.115 129 V CA -1.137 61.163 62.300 0.001 0.000 0.912 129 V CB 1.904 33.728 31.823 0.001 0.000 1.024 129 V HN 0.654 nan 8.190 nan 0.000 0.431 134 R N 0.926 121.420 120.500 -0.010 0.000 2.545 134 R HA 0.539 4.876 4.340 -0.005 0.000 0.289 134 R C -0.111 176.180 176.300 -0.016 0.000 1.327 134 R CA -0.761 55.332 56.100 -0.012 0.000 1.040 134 R CB 0.982 31.276 30.300 -0.011 0.000 1.176 134 R HN 0.423 nan 8.270 nan 0.000 0.518 135 I N 1.322 121.880 120.570 -0.019 0.000 2.359 135 I HA 0.726 4.892 4.170 -0.005 0.000 0.294 135 I C -0.449 175.641 176.117 -0.044 0.000 0.987 135 I CA -0.930 60.354 61.300 -0.026 0.000 1.225 135 I CB 1.324 39.312 38.000 -0.020 0.000 1.366 135 I HN 0.770 nan 8.210 nan 0.000 0.466 136 M N 4.707 124.271 119.600 -0.061 0.000 2.682 136 M HA 0.473 4.950 4.480 -0.005 0.000 0.272 136 M C -1.597 174.616 176.300 -0.145 0.000 1.232 136 M CA -1.044 54.193 55.300 -0.106 0.000 0.849 136 M CB 1.871 34.419 32.600 -0.087 0.000 1.695 136 M HN 0.477 nan 8.290 nan 0.000 0.481 137 K N 2.312 122.546 120.400 -0.277 0.000 2.379 137 K HA 0.402 4.719 4.320 -0.005 0.000 0.284 137 K C -0.775 175.687 176.600 -0.230 0.000 1.044 137 K CA -0.410 55.655 56.287 -0.370 0.000 0.974 137 K CB 0.722 32.574 32.500 -1.079 0.000 0.962 137 K HN 0.758 nan 8.250 nan 0.000 0.474 138 L N 1.110 122.265 121.223 -0.114 0.000 2.290 138 L HA 0.398 4.735 4.340 -0.005 0.000 0.284 138 L C -1.041 175.747 176.870 -0.137 0.000 1.078 138 L CA -0.523 54.238 54.840 -0.131 0.000 0.815 138 L CB -0.057 41.968 42.059 -0.057 0.000 1.162 138 L HN 0.486 nan 8.230 nan 0.000 0.435 139 N N 1.915 120.376 118.700 -0.398 0.000 2.508 139 N HA 0.672 5.409 4.740 -0.005 0.000 0.285 139 N C -0.723 174.626 175.510 -0.268 0.000 1.144 139 N CA -0.517 52.312 53.050 -0.367 0.000 0.978 139 N CB 1.351 39.460 38.487 -0.629 0.000 1.180 139 N HN 0.749 nan 8.380 nan 0.000 0.484 140 T N 1.158 115.691 114.554 -0.035 0.000 2.864 140 T HA 0.353 4.699 4.350 -0.005 0.000 0.299 140 T C -0.951 173.846 174.700 0.162 0.000 1.011 140 T CA -0.669 61.484 62.100 0.087 0.000 0.975 140 T CB 0.669 69.582 68.868 0.074 0.000 0.962 140 T HN 0.286 nan 8.240 nan 0.000 0.448 141 E N 2.687 123.057 120.200 0.283 0.000 2.277 141 E HA 0.614 4.961 4.350 -0.005 0.000 0.266 141 E C -0.544 176.192 176.600 0.227 0.000 0.901 141 E CA -0.737 55.817 56.400 0.256 0.000 0.782 141 E CB 2.751 32.642 29.700 0.318 0.000 1.228 141 E HN 0.509 nan 8.360 nan 0.000 0.424 142 I N 1.685 122.358 120.570 0.172 0.000 2.647 142 I HA 0.462 4.628 4.170 -0.005 0.000 0.295 142 I C -0.291 175.895 176.117 0.114 0.000 1.078 142 I CA -0.889 60.513 61.300 0.171 0.000 1.048 142 I CB 1.831 39.951 38.000 0.199 0.000 1.239 142 I HN 0.112 nan 8.210 nan 0.000 0.421 143 R N 3.370 123.917 120.500 0.078 0.000 2.774 143 R HA 0.475 4.812 4.340 -0.005 0.000 0.272 143 R C -1.705 174.545 176.300 -0.084 0.000 1.000 143 R CA -0.844 55.255 56.100 -0.002 0.000 0.906 143 R CB 2.361 32.632 30.300 -0.048 0.000 1.227 143 R HN 0.696 nan 8.270 nan 0.000 0.468 144 D N 0.040 120.327 120.400 -0.188 0.000 2.457 144 D HA 0.449 5.086 4.640 -0.005 0.000 0.240 144 D C -0.162 175.876 176.300 -0.437 0.000 1.041 144 D CA -0.687 53.044 54.000 -0.449 0.000 0.861 144 D CB 2.233 42.655 40.800 -0.630 0.000 1.394 144 D HN 0.217 nan 8.370 nan 0.000 0.473 145 V N -1.794 117.774 119.914 -0.578 0.000 2.581 145 V HA 0.788 4.904 4.120 -0.005 0.000 0.303 145 V C 0.933 176.736 176.094 -0.485 0.000 1.041 145 V CA -0.634 61.306 62.300 -0.599 0.000 0.907 145 V CB 1.147 32.320 31.823 -1.083 0.000 0.994 145 V HN 0.758 nan 8.190 nan 0.000 0.442 146 G N 2.494 111.099 108.800 -0.324 0.000 2.529 146 G HA2 0.405 4.362 3.960 -0.005 0.000 0.277 146 G HA3 0.405 4.362 3.960 -0.005 0.000 0.277 146 G C -2.531 172.250 174.900 -0.198 0.000 1.383 146 G CA -1.259 43.713 45.100 -0.213 0.000 1.050 146 G HN 0.744 nan 8.290 nan 0.000 0.526 147 P HA 0.105 nan 4.420 nan 0.000 0.254 147 P C -0.366 176.874 177.300 -0.100 0.000 1.186 147 P CA -0.194 62.840 63.100 -0.110 0.000 0.868 147 P CB 0.193 31.850 31.700 -0.073 0.000 0.856 148 L N 3.039 124.184 121.223 -0.129 0.000 2.453 148 L HA 0.205 4.542 4.340 -0.005 0.000 0.261 148 L C 1.496 178.330 176.870 -0.060 0.000 1.179 148 L CA 0.939 55.717 54.840 -0.103 0.000 0.813 148 L CB 0.409 42.382 42.059 -0.145 0.000 1.110 148 L HN 0.398 nan 8.230 nan 0.000 0.466 149 S N -1.520 114.161 115.700 -0.031 0.000 2.784 149 S HA 0.266 4.732 4.470 -0.005 0.000 0.266 149 S C 0.617 175.218 174.600 0.002 0.000 1.079 149 S CA 0.157 58.346 58.200 -0.019 0.000 0.989 149 S CB -0.059 63.130 63.200 -0.018 0.000 0.926 149 S HN 0.515 nan 8.310 nan 0.000 0.497 150 K N 1.798 122.208 120.400 0.016 0.000 2.118 150 K HA 0.786 5.103 4.320 -0.005 0.000 0.264 150 K C 1.310 177.971 176.600 0.101 0.000 1.000 150 K CA -0.017 56.299 56.287 0.047 0.000 0.929 150 K CB -0.538 31.980 32.500 0.030 0.000 1.021 150 K HN 0.469 nan 8.250 nan 0.000 0.463 151 K N 0.161 120.652 120.400 0.152 0.000 2.059 151 K HA 0.038 4.355 4.320 -0.005 0.000 0.212 151 K C 1.373 178.160 176.600 0.312 0.000 1.050 151 K CA 2.379 58.810 56.287 0.239 0.000 0.927 151 K CB -0.761 31.905 32.500 0.277 0.000 0.714 151 K HN 1.507 nan 8.250 nan 0.000 0.447 152 G N -2.003 107.046 108.800 0.414 0.000 2.975 152 G HA2 0.684 4.640 3.960 -0.005 0.000 0.291 152 G HA3 0.684 4.640 3.960 -0.005 0.000 0.291 152 G C -0.820 174.046 174.900 -0.057 0.000 1.334 152 G CA -0.170 44.823 45.100 -0.177 0.000 0.843 152 G HN 1.013 nan 8.290 nan 0.000 0.548 153 F N -2.559 117.016 119.950 -0.626 0.000 2.741 153 F HA 0.730 5.254 4.527 -0.006 0.000 0.311 153 F C -2.448 173.112 175.800 -0.400 0.000 1.149 153 F CA -2.038 55.777 58.000 -0.308 0.000 0.930 153 F CB 1.124 40.053 39.000 -0.118 0.000 1.312 153 F HN 0.473 nan 8.300 nan 0.000 0.450 154 Y N 2.355 122.792 120.300 0.228 0.000 2.364 154 Y HA 0.672 5.219 4.550 -0.005 0.000 0.340 154 Y C -0.300 175.826 175.900 0.376 0.000 0.975 154 Y CA -0.927 57.287 58.100 0.190 0.000 1.089 154 Y CB 1.921 40.561 38.460 0.300 0.000 1.192 154 Y HN 0.582 nan 8.280 nan 0.000 0.454 155 L N 3.014 124.403 121.223 0.276 0.000 2.379 155 L HA 0.832 5.169 4.340 -0.005 0.000 0.269 155 L C -0.169 176.612 176.870 -0.148 0.000 1.084 155 L CA -0.723 54.166 54.840 0.082 0.000 0.802 155 L CB 1.274 43.266 42.059 -0.112 0.000 1.175 155 L HN 0.792 nan 8.230 nan 0.000 0.448 156 A N 2.498 125.038 122.820 -0.466 0.000 2.486 156 A HA 0.791 5.107 4.320 -0.005 0.000 0.300 156 A C -1.541 175.497 177.584 -0.909 0.000 1.048 156 A CA -0.402 51.269 52.037 -0.611 0.000 0.696 156 A CB 1.187 19.715 19.000 -0.786 0.000 1.278 156 A HN 0.469 nan 8.150 nan 0.000 0.405 157 F N 0.776 120.526 119.950 -0.333 0.000 2.507 157 F HA 0.558 5.082 4.527 -0.006 0.000 0.328 157 F C 0.237 175.838 175.800 -0.333 0.000 1.136 157 F CA -0.298 57.521 58.000 -0.302 0.000 0.930 157 F CB 2.334 41.012 39.000 -0.536 0.000 1.166 157 F HN 0.656 nan 8.300 nan 0.000 0.436 158 Q N 3.188 122.859 119.800 -0.215 0.000 2.368 158 Q HA 0.283 4.620 4.340 -0.005 0.000 0.263 158 Q C -1.518 174.492 176.000 0.017 0.000 1.009 158 Q CA -0.726 54.759 55.803 -0.530 0.000 0.818 158 Q CB 1.496 29.593 28.738 -1.069 0.000 1.239 158 Q HN 0.758 nan 8.270 nan 0.000 0.464 159 D N 2.648 123.109 120.400 0.102 0.000 2.249 159 D HA 0.162 4.799 4.640 -0.005 0.000 0.246 159 D C 0.341 176.627 176.300 -0.022 0.000 1.114 159 D CA -0.646 53.357 54.000 0.006 0.000 0.854 159 D CB 1.486 42.085 40.800 -0.335 0.000 1.132 159 D HN 0.370 nan 8.370 nan 0.000 0.461 160 V N 1.796 121.721 119.914 0.019 0.000 3.099 160 V HA 0.618 4.735 4.120 -0.005 0.000 0.356 160 V C 0.943 177.041 176.094 0.007 0.000 1.364 160 V CA 0.209 62.525 62.300 0.027 0.000 1.229 160 V CB -0.205 31.649 31.823 0.052 0.000 1.227 160 V HN 0.859 nan 8.190 nan 0.000 0.493 161 G N -0.675 108.107 108.800 -0.030 0.000 2.157 161 G HA2 0.226 4.183 3.960 -0.005 0.000 0.118 161 G HA3 0.226 4.183 3.960 -0.005 0.000 0.118 161 G C 0.121 175.001 174.900 -0.032 0.000 1.032 161 G CA 0.016 45.094 45.100 -0.036 0.000 0.697 161 G HN 1.426 nan 8.290 nan 0.000 0.495 162 A N -0.965 121.831 122.820 -0.040 0.000 2.248 162 A HA 0.767 5.084 4.320 -0.005 0.000 0.316 162 A C 0.530 178.083 177.584 -0.053 0.000 1.101 162 A CA 0.014 52.045 52.037 -0.010 0.000 0.875 162 A CB 1.331 20.366 19.000 0.058 0.000 1.207 162 A HN 1.308 nan 8.150 nan 0.000 0.504 163 c N 1.369 119.963 118.600 -0.010 0.000 2.223 163 c HA 0.719 5.286 4.570 -0.005 0.000 0.324 163 c C -0.577 173.528 174.090 0.025 0.000 1.196 163 c CA -0.278 56.039 56.329 -0.020 0.000 1.628 163 c CB -2.492 40.016 42.510 -0.003 0.000 2.229 163 c HN 0.493 nan 8.230 nan 0.000 0.486 164 I N 4.551 125.118 120.570 -0.006 0.000 2.722 164 I HA 0.616 4.783 4.170 -0.005 0.000 0.295 164 I C -0.183 176.010 176.117 0.127 0.000 1.161 164 I CA -0.397 60.957 61.300 0.090 0.000 1.032 164 I CB 1.923 39.962 38.000 0.066 0.000 1.244 164 I HN 0.597 nan 8.210 nan 0.000 0.421 165 A N 6.517 129.451 122.820 0.191 0.000 2.343 165 A HA 0.805 5.121 4.320 -0.005 0.000 0.308 165 A C -0.965 176.750 177.584 0.218 0.000 1.092 165 A CA -0.492 51.664 52.037 0.199 0.000 0.751 165 A CB 1.023 20.095 19.000 0.121 0.000 1.203 165 A HN 0.664 nan 8.150 nan 0.000 0.452 166 L N 3.418 124.752 121.223 0.185 0.000 2.305 166 L HA 0.336 4.673 4.340 -0.005 0.000 0.281 166 L C 0.695 177.618 176.870 0.088 0.000 1.085 166 L CA -0.487 54.404 54.840 0.085 0.000 0.813 166 L CB 1.370 43.342 42.059 -0.145 0.000 1.157 166 L HN 0.625 nan 8.230 nan 0.000 0.436 167 V N 0.637 120.614 119.914 0.105 0.000 2.743 167 V HA 0.094 4.211 4.120 -0.005 0.000 0.237 167 V C 0.641 176.774 176.094 0.065 0.000 1.113 167 V CA 0.410 62.752 62.300 0.070 0.000 1.141 167 V CB 0.898 32.761 31.823 0.067 0.000 0.873 167 V HN 0.765 nan 8.190 nan 0.000 0.486 168 S N 0.056 115.818 115.700 0.104 0.000 2.557 168 S HA 0.682 5.149 4.470 -0.005 0.000 0.291 168 S C -1.281 173.423 174.600 0.175 0.000 1.116 168 S CA -0.432 57.840 58.200 0.119 0.000 0.992 168 S CB 1.992 65.257 63.200 0.109 0.000 1.028 168 S HN 0.027 nan 8.310 nan 0.000 0.484 169 V N 5.438 125.482 119.914 0.216 0.000 2.378 169 V HA 0.648 4.764 4.120 -0.005 0.000 0.288 169 V C -0.011 176.251 176.094 0.281 0.000 1.016 169 V CA -0.666 61.810 62.300 0.293 0.000 0.840 169 V CB 1.341 33.416 31.823 0.420 0.000 0.994 169 V HN 0.902 nan 8.190 nan 0.000 0.431 170 R N 3.954 124.616 120.500 0.269 0.000 2.538 170 R HA 0.772 5.108 4.340 -0.005 0.000 0.292 170 R C -2.103 174.393 176.300 0.326 0.000 1.008 170 R CA -0.395 55.861 56.100 0.262 0.000 0.896 170 R CB 2.246 32.675 30.300 0.215 0.000 1.187 170 R HN 0.501 nan 8.270 nan 0.000 0.440 171 V N 5.981 126.070 119.914 0.292 0.000 2.448 171 V HA 0.642 4.759 4.120 -0.005 0.000 0.295 171 V C -0.718 175.556 176.094 0.300 0.000 1.025 171 V CA -0.618 61.831 62.300 0.249 0.000 0.859 171 V CB 1.088 33.026 31.823 0.191 0.000 0.988 171 V HN 0.706 nan 8.190 nan 0.000 0.431 172 F N 3.549 123.586 119.950 0.145 0.000 2.662 172 F HA 0.880 5.405 4.527 -0.004 0.000 0.312 172 F C -1.049 174.888 175.800 0.229 0.000 1.113 172 F CA -1.588 56.461 58.000 0.081 0.000 0.951 172 F CB 1.383 40.382 39.000 -0.002 0.000 1.344 172 F HN 0.542 nan 8.300 nan 0.000 0.462 173 Y N -0.448 120.025 120.300 0.288 0.000 2.650 173 Y HA 0.865 5.412 4.550 -0.006 0.000 0.331 173 Y C -0.879 175.242 175.900 0.368 0.000 1.082 173 Y CA -1.497 56.759 58.100 0.260 0.000 1.171 173 Y CB 1.290 39.823 38.460 0.121 0.000 1.326 173 Y HN 0.632 nan 8.280 nan 0.000 0.513 174 K N 0.000 120.737 120.400 0.561 0.000 2.780 174 K HA 0.000 4.317 4.320 -0.005 0.000 0.191 174 K CA 0.000 56.496 56.287 0.349 0.000 0.838 174 K CB 0.000 32.644 32.500 0.240 0.000 1.064 174 K HN 0.000 nan 8.250 nan 0.000 0.543