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 2dc4_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEIEVKFRVN FEDIKRKIEG LGAKFFGIEE QEDVYFELPS PKLLRVRKIN DATA SEQUENCE NTGKSYITYK EILDKRNEEF YELEFEVQDP EGAIELFKRL GFKVQGVVKK DATA SEQUENCE RRWIYKLNNV TFELNRVEKA GDFLDIEVIT SNPEEGKKII WDVARRLGLK DATA SEQUENCE EEDVEPKLYI ELIN 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 0.000 176.350 176.300 0.083 0.000 1.140 1 M CA 0.000 55.366 55.300 0.111 0.000 0.988 1 M CB 0.000 32.675 32.600 0.124 0.000 1.302 2 E N 1.750 122.015 120.200 0.108 0.000 2.257 2 E HA 0.427 4.750 4.350 -0.046 0.000 0.278 2 E C -1.413 175.288 176.600 0.168 0.000 1.049 2 E CA -0.417 56.044 56.400 0.102 0.000 0.876 2 E CB 0.756 30.509 29.700 0.089 0.000 1.035 2 E HN 0.506 nan 8.360 nan 0.000 0.419 3 I N 5.148 125.777 120.570 0.098 0.000 2.418 3 I HA 0.281 4.424 4.170 -0.046 0.000 0.287 3 I C -0.418 175.739 176.117 0.067 0.000 1.008 3 I CA -0.449 60.908 61.300 0.096 0.000 1.104 3 I CB 1.187 39.220 38.000 0.054 0.000 1.264 3 I HN 0.666 nan 8.210 nan 0.000 0.438 4 E N 5.529 125.790 120.200 0.102 0.000 2.380 4 E HA 0.692 5.015 4.350 -0.046 0.000 0.281 4 E C -1.958 174.659 176.600 0.028 0.000 0.999 4 E CA -0.854 55.573 56.400 0.044 0.000 0.800 4 E CB 2.339 32.051 29.700 0.021 0.000 1.228 4 E HN 0.117 nan 8.360 nan 0.000 0.436 5 V N 1.440 121.326 119.914 -0.046 0.000 2.604 5 V HA 0.470 4.563 4.120 -0.046 0.000 0.305 5 V C -0.427 175.532 176.094 -0.225 0.000 1.043 5 V CA -0.830 61.356 62.300 -0.189 0.000 0.888 5 V CB 1.765 33.378 31.823 -0.351 0.000 0.995 5 V HN 0.667 nan 8.190 nan 0.000 0.429 6 K N 3.234 123.440 120.400 -0.324 0.000 2.138 6 K HA 0.715 5.007 4.320 -0.046 0.000 0.263 6 K C -1.824 174.567 176.600 -0.349 0.000 0.965 6 K CA -0.403 55.787 56.287 -0.161 0.000 0.868 6 K CB 1.177 33.596 32.500 -0.135 0.000 1.083 6 K HN 0.482 nan 8.250 nan 0.000 0.443 7 F N 1.792 121.835 119.950 0.155 0.000 2.551 7 F HA 0.430 4.929 4.527 -0.048 0.000 0.316 7 F C 0.218 176.136 175.800 0.196 0.000 1.089 7 F CA -0.934 57.153 58.000 0.144 0.000 0.915 7 F CB 1.769 40.804 39.000 0.059 0.000 1.186 7 F HN 0.358 nan 8.300 nan 0.000 0.456 8 R N 2.220 122.890 120.500 0.283 0.000 2.265 8 R HA 0.684 4.996 4.340 -0.046 0.000 0.314 8 R C -0.985 175.320 176.300 0.008 0.000 1.053 8 R CA -0.362 55.735 56.100 -0.005 0.000 0.931 8 R CB 0.774 31.062 30.300 -0.020 0.000 1.024 8 R HN 0.641 nan 8.270 nan 0.000 0.457 9 V N 0.627 120.493 119.914 -0.081 0.000 3.167 9 V HA 0.490 4.582 4.120 -0.046 0.000 0.310 9 V C -1.026 175.033 176.094 -0.059 0.000 1.207 9 V CA -1.233 61.045 62.300 -0.036 0.000 1.059 9 V CB 2.121 33.941 31.823 -0.005 0.000 1.079 9 V HN 0.768 nan 8.190 nan 0.000 0.446 10 N N 0.741 119.412 118.700 -0.050 0.000 2.439 10 N HA 0.205 4.918 4.740 -0.046 0.000 0.249 10 N C 0.401 175.889 175.510 -0.037 0.000 1.003 10 N CA -0.351 52.679 53.050 -0.033 0.000 0.942 10 N CB 1.117 39.578 38.487 -0.044 0.000 1.115 10 N HN 0.869 nan 8.380 nan 0.000 0.505 11 F N 4.582 124.454 119.950 -0.130 0.000 2.045 11 F HA -0.280 4.218 4.527 -0.049 0.000 0.297 11 F C 1.663 177.345 175.800 -0.197 0.000 1.114 11 F CA 2.032 59.930 58.000 -0.170 0.000 1.207 11 F CB 0.114 38.995 39.000 -0.197 0.000 0.964 11 F HN 0.580 nan 8.300 nan 0.000 0.486 12 E N 0.442 120.577 120.200 -0.108 0.000 2.085 12 E HA -0.208 4.115 4.350 -0.046 0.000 0.194 12 E C 1.977 178.418 176.600 -0.264 0.000 0.994 12 E CA 1.697 57.974 56.400 -0.203 0.000 0.801 12 E CB -0.513 29.166 29.700 -0.036 0.000 0.743 12 E HN 0.497 nan 8.360 nan 0.000 0.453 13 D N 0.066 120.351 120.400 -0.191 0.000 2.097 13 D HA -0.137 4.475 4.640 -0.046 0.000 0.195 13 D C 2.014 178.170 176.300 -0.239 0.000 0.989 13 D CA 0.799 54.691 54.000 -0.179 0.000 0.827 13 D CB -0.238 40.487 40.800 -0.124 0.000 0.966 13 D HN 0.120 nan 8.370 nan 0.000 0.456 14 I N 1.148 121.554 120.570 -0.274 0.000 2.394 14 I HA -0.182 3.960 4.170 -0.046 0.000 0.251 14 I C 2.171 178.033 176.117 -0.424 0.000 1.136 14 I CA 1.107 62.223 61.300 -0.307 0.000 1.425 14 I CB -0.094 37.756 38.000 -0.250 0.000 1.079 14 I HN -0.149 nan 8.210 nan 0.000 0.425 15 K N 0.334 120.400 120.400 -0.557 0.000 2.057 15 K HA -0.249 4.043 4.320 -0.046 0.000 0.207 15 K C 2.471 178.786 176.600 -0.476 0.000 1.049 15 K CA 1.533 57.441 56.287 -0.631 0.000 0.931 15 K CB -0.235 31.753 32.500 -0.855 0.000 0.714 15 K HN 0.219 nan 8.250 nan 0.000 0.440 16 R N 0.507 120.786 120.500 -0.368 0.000 2.081 16 R HA -0.121 4.191 4.340 -0.046 0.000 0.235 16 R C 1.981 178.120 176.300 -0.268 0.000 1.131 16 R CA 1.504 57.444 56.100 -0.268 0.000 0.960 16 R CB 0.049 30.228 30.300 -0.202 0.000 0.856 16 R HN 0.044 nan 8.270 nan 0.000 0.436 17 K N 0.583 120.812 120.400 -0.284 0.000 2.057 17 K HA -0.112 4.180 4.320 -0.046 0.000 0.207 17 K C 2.127 178.519 176.600 -0.348 0.000 1.049 17 K CA 1.315 57.441 56.287 -0.268 0.000 0.931 17 K CB -0.326 32.027 32.500 -0.245 0.000 0.714 17 K HN 0.317 nan 8.250 nan 0.000 0.440 18 I N 1.187 121.460 120.570 -0.494 0.000 2.226 18 I HA -0.270 3.873 4.170 -0.046 0.000 0.245 18 I C 2.177 177.950 176.117 -0.572 0.000 1.100 18 I CA 1.358 62.234 61.300 -0.706 0.000 1.374 18 I CB -0.194 37.201 38.000 -1.008 0.000 1.057 18 I HN 0.242 nan 8.210 nan 0.000 0.413 19 E N 0.509 120.424 120.200 -0.476 0.000 2.106 19 E HA -0.136 4.186 4.350 -0.046 0.000 0.192 19 E C 2.276 178.771 176.600 -0.176 0.000 0.984 19 E CA 1.042 57.279 56.400 -0.271 0.000 0.806 19 E CB -0.278 29.305 29.700 -0.195 0.000 0.750 19 E HN 0.570 nan 8.360 nan 0.000 0.458 20 G N 1.019 109.706 108.800 -0.188 0.000 2.509 20 G HA2 -0.206 3.726 3.960 -0.046 0.000 0.218 20 G HA3 -0.206 3.726 3.960 -0.046 0.000 0.218 20 G C 1.460 176.290 174.900 -0.118 0.000 1.124 20 G CA 0.182 45.203 45.100 -0.131 0.000 0.776 20 G HN 0.129 nan 8.290 nan 0.000 0.547 21 L N 0.427 121.553 121.223 -0.161 0.000 2.313 21 L HA 0.323 4.635 4.340 -0.046 0.000 0.214 21 L C 1.956 178.783 176.870 -0.071 0.000 1.119 21 L CA 1.622 56.386 54.840 -0.127 0.000 0.809 21 L CB -0.110 41.831 42.059 -0.197 0.000 0.933 21 L HN 0.402 nan 8.230 nan 0.000 0.449 22 G N -1.618 107.140 108.800 -0.069 0.000 2.144 22 G HA2 -0.155 3.777 3.960 -0.046 0.000 0.218 22 G HA3 -0.155 3.777 3.960 -0.046 0.000 0.218 22 G C 0.511 175.435 174.900 0.040 0.000 0.988 22 G CA 0.151 45.248 45.100 -0.005 0.000 0.659 22 G HN 0.812 nan 8.290 nan 0.000 0.522 23 A N -0.007 122.817 122.820 0.007 0.000 2.483 23 A HA 0.556 4.848 4.320 -0.046 0.000 0.238 23 A C 0.689 178.429 177.584 0.260 0.000 1.070 23 A CA 0.982 53.093 52.037 0.124 0.000 0.770 23 A CB 0.354 19.346 19.000 -0.014 0.000 1.008 23 A HN 0.802 nan 8.150 nan 0.000 0.497 24 K N 2.064 122.648 120.400 0.306 0.000 2.276 24 K HA 0.315 4.607 4.320 -0.046 0.000 0.285 24 K C -0.911 175.918 176.600 0.381 0.000 1.062 24 K CA -0.383 56.086 56.287 0.302 0.000 0.918 24 K CB 0.286 32.909 32.500 0.206 0.000 1.055 24 K HN 0.506 nan 8.250 nan 0.000 0.477 25 F N 5.994 126.059 119.950 0.192 0.000 2.506 25 F HA 0.090 4.586 4.527 -0.052 0.000 0.371 25 F C 0.214 176.006 175.800 -0.013 0.000 1.078 25 F CA -0.483 57.467 58.000 -0.084 0.000 1.195 25 F CB 0.363 39.304 39.000 -0.098 0.000 1.099 25 F HN 0.693 nan 8.300 nan 0.000 0.548 26 F N 4.423 123.890 119.950 -0.807 0.000 2.274 26 F HA 0.546 5.049 4.527 -0.040 0.000 0.288 26 F C 0.879 176.132 175.800 -0.912 0.000 1.069 26 F CA 1.074 58.701 58.000 -0.622 0.000 1.343 26 F CB -0.028 38.762 39.000 -0.350 0.000 1.089 26 F HN 0.587 nan 8.300 nan 0.000 0.517 27 G N 0.296 108.218 108.800 -1.463 0.000 2.320 27 G HA2 0.308 4.241 3.960 -0.046 0.000 0.297 27 G HA3 0.308 4.241 3.960 -0.046 0.000 0.297 27 G C -1.942 172.600 174.900 -0.596 0.000 1.344 27 G CA -0.778 43.633 45.100 -1.149 0.000 0.851 27 G HN 0.117 nan 8.290 nan 0.000 0.567 28 I N 0.521 120.884 120.570 -0.345 0.000 2.441 28 I HA 0.451 4.593 4.170 -0.046 0.000 0.295 28 I C -0.309 175.653 176.117 -0.257 0.000 0.994 28 I CA -0.587 60.487 61.300 -0.377 0.000 1.144 28 I CB 2.086 39.744 38.000 -0.569 0.000 1.314 28 I HN 0.411 nan 8.210 nan 0.000 0.445 29 E N 5.556 125.638 120.200 -0.198 0.000 2.191 29 E HA 0.297 4.619 4.350 -0.046 0.000 0.263 29 E C -1.218 175.319 176.600 -0.106 0.000 0.881 29 E CA -0.632 55.702 56.400 -0.109 0.000 0.757 29 E CB 1.897 31.575 29.700 -0.037 0.000 1.147 29 E HN 0.489 nan 8.360 nan 0.000 0.414 30 E N 3.344 123.489 120.200 -0.091 0.000 2.001 30 E HA 0.106 4.429 4.350 -0.046 0.000 0.279 30 E C -0.644 175.935 176.600 -0.035 0.000 1.045 30 E CA -0.181 56.178 56.400 -0.068 0.000 0.833 30 E CB 0.870 30.530 29.700 -0.066 0.000 1.077 30 E HN 0.322 nan 8.360 nan 0.000 0.397 31 Q N 2.181 121.966 119.800 -0.026 0.000 2.266 31 Q HA 0.397 4.710 4.340 -0.046 0.000 0.261 31 Q C -0.526 175.468 176.000 -0.011 0.000 0.985 31 Q CA -0.596 55.199 55.803 -0.014 0.000 0.873 31 Q CB 2.311 31.039 28.738 -0.016 0.000 1.306 31 Q HN 0.393 nan 8.270 nan 0.000 0.447 32 E N 1.932 122.130 120.200 -0.003 0.000 2.283 32 E HA 0.188 4.511 4.350 -0.046 0.000 0.258 32 E C -1.529 175.070 176.600 -0.002 0.000 0.893 32 E CA -0.524 55.876 56.400 0.001 0.000 0.798 32 E CB 1.023 30.724 29.700 0.002 0.000 1.242 32 E HN 0.450 nan 8.360 nan 0.000 0.414 33 D N 3.227 123.632 120.400 0.008 0.000 2.308 33 D HA 0.261 4.873 4.640 -0.046 0.000 0.242 33 D C -0.681 175.608 176.300 -0.019 0.000 1.059 33 D CA -0.431 53.545 54.000 -0.040 0.000 0.830 33 D CB 2.131 42.903 40.800 -0.047 0.000 1.161 33 D HN 0.105 nan 8.370 nan 0.000 0.494 34 V N 3.484 123.337 119.914 -0.101 0.000 2.328 34 V HA 0.198 4.290 4.120 -0.046 0.000 0.278 34 V C -0.570 175.358 176.094 -0.276 0.000 1.021 34 V CA -0.652 61.569 62.300 -0.131 0.000 0.838 34 V CB -0.029 31.721 31.823 -0.121 0.000 0.999 34 V HN 0.376 nan 8.190 nan 0.000 0.447 35 Y N 4.338 124.470 120.300 -0.281 0.000 2.320 35 Y HA 0.584 5.107 4.550 -0.046 0.000 0.324 35 Y C -0.120 175.501 175.900 -0.464 0.000 1.190 35 Y CA -0.386 57.564 58.100 -0.249 0.000 1.215 35 Y CB 1.206 39.585 38.460 -0.135 0.000 1.221 35 Y HN 0.489 nan 8.280 nan 0.000 0.486 36 F N 0.817 120.790 119.950 0.038 0.000 2.482 36 F HA 0.257 4.755 4.527 -0.048 0.000 0.331 36 F C 0.133 175.957 175.800 0.040 0.000 1.115 36 F CA -1.300 56.704 58.000 0.007 0.000 0.955 36 F CB 1.476 40.368 39.000 -0.180 0.000 1.136 36 F HN 0.419 nan 8.300 nan 0.000 0.452 37 E N 4.461 124.815 120.200 0.256 0.000 2.351 37 E HA 0.315 4.638 4.350 -0.046 0.000 0.266 37 E C -1.252 175.491 176.600 0.237 0.000 1.031 37 E CA 0.077 56.596 56.400 0.197 0.000 0.911 37 E CB 0.462 30.258 29.700 0.159 0.000 0.986 37 E HN 0.578 nan 8.360 nan 0.000 0.446 38 L N 5.600 126.922 121.223 0.165 0.000 2.301 38 L HA 0.574 4.886 4.340 -0.046 0.000 0.264 38 L C -1.979 174.967 176.870 0.127 0.000 1.016 38 L CA -2.403 52.542 54.840 0.175 0.000 0.821 38 L CB 1.827 43.962 42.059 0.127 0.000 1.346 38 L HN 0.609 nan 8.230 nan 0.000 0.429 39 P HA 0.041 nan 4.420 nan 0.000 0.271 39 P C -0.441 176.898 177.300 0.065 0.000 1.218 39 P CA -0.201 62.952 63.100 0.088 0.000 0.780 39 P CB 1.239 32.993 31.700 0.090 0.000 0.901 40 S N 2.313 118.039 115.700 0.042 0.000 2.558 40 S HA 0.137 4.579 4.470 -0.046 0.000 0.288 40 S C -1.544 173.070 174.600 0.024 0.000 1.318 40 S CA -0.804 57.410 58.200 0.023 0.000 1.056 40 S CB -0.616 62.590 63.200 0.010 0.000 0.853 40 S HN 0.390 nan 8.310 nan 0.000 0.505 41 P HA 0.357 nan 4.420 nan 0.000 0.239 41 P C -1.080 176.210 177.300 -0.017 0.000 1.880 41 P CA -0.415 62.680 63.100 -0.008 0.000 1.088 41 P CB -0.014 31.669 31.700 -0.029 0.000 1.721 42 K N 0.749 121.142 120.400 -0.012 0.000 2.098 42 K HA 0.653 4.945 4.320 -0.046 0.000 0.258 42 K C -0.136 176.418 176.600 -0.078 0.000 0.973 42 K CA -0.800 55.435 56.287 -0.086 0.000 0.898 42 K CB 1.679 34.170 32.500 -0.015 0.000 1.057 42 K HN 0.120 nan 8.250 nan 0.000 0.447 43 L N 2.391 123.504 121.223 -0.184 0.000 2.370 43 L HA 0.590 4.902 4.340 -0.046 0.000 0.266 43 L C -1.401 175.389 176.870 -0.133 0.000 1.002 43 L CA -1.240 53.564 54.840 -0.060 0.000 0.818 43 L CB 1.736 43.813 42.059 0.031 0.000 1.325 43 L HN 0.402 nan 8.230 nan 0.000 0.418 44 L N 3.500 124.690 121.223 -0.056 0.000 2.505 44 L HA 0.696 5.009 4.340 -0.046 0.000 0.266 44 L C -0.972 175.769 176.870 -0.214 0.000 0.954 44 L CA -0.099 54.639 54.840 -0.169 0.000 0.852 44 L CB 1.698 43.572 42.059 -0.308 0.000 1.282 44 L HN 0.755 nan 8.230 nan 0.000 0.403 45 R N 3.371 123.681 120.500 -0.316 0.000 2.710 45 R HA 0.860 5.173 4.340 -0.046 0.000 0.270 45 R C -2.042 174.144 176.300 -0.191 0.000 1.021 45 R CA -1.000 54.860 56.100 -0.400 0.000 0.889 45 R CB 1.864 31.550 30.300 -1.023 0.000 1.243 45 R HN 0.290 nan 8.270 nan 0.000 0.464 46 V N 2.002 121.875 119.914 -0.069 0.000 2.409 46 V HA 0.484 4.577 4.120 -0.046 0.000 0.291 46 V C -0.228 175.847 176.094 -0.032 0.000 1.020 46 V CA -0.713 61.604 62.300 0.028 0.000 0.848 46 V CB 1.367 33.303 31.823 0.188 0.000 0.990 46 V HN 0.711 nan 8.190 nan 0.000 0.430 47 R N 4.458 124.949 120.500 -0.016 0.000 2.460 47 R HA 0.617 4.929 4.340 -0.046 0.000 0.303 47 R C -0.779 175.551 176.300 0.050 0.000 0.968 47 R CA -0.685 55.419 56.100 0.007 0.000 0.889 47 R CB 1.263 31.574 30.300 0.017 0.000 1.123 47 R HN 0.630 nan 8.270 nan 0.000 0.455 48 K N 5.004 125.422 120.400 0.031 0.000 2.376 48 K HA 0.390 4.682 4.320 -0.046 0.000 0.257 48 K C -0.763 175.855 176.600 0.030 0.000 0.939 48 K CA -0.542 55.760 56.287 0.024 0.000 0.809 48 K CB 1.985 34.489 32.500 0.008 0.000 1.121 48 K HN 0.522 nan 8.250 nan 0.000 0.425 49 I N 3.695 124.289 120.570 0.040 0.000 2.347 49 I HA 0.097 4.240 4.170 -0.046 0.000 0.283 49 I C 0.854 176.973 176.117 0.004 0.000 1.058 49 I CA -0.529 60.789 61.300 0.031 0.000 1.202 49 I CB 0.719 38.760 38.000 0.068 0.000 1.386 49 I HN 0.597 nan 8.210 nan 0.000 0.475 50 N N 4.494 123.188 118.700 -0.009 0.000 2.289 50 N HA -0.162 4.550 4.740 -0.046 0.000 0.184 50 N C 1.251 176.746 175.510 -0.024 0.000 1.016 50 N CA 1.111 54.151 53.050 -0.017 0.000 0.872 50 N CB -0.016 38.460 38.487 -0.017 0.000 0.973 50 N HN 0.680 nan 8.380 nan 0.000 0.433 51 N N 0.331 119.011 118.700 -0.034 0.000 2.353 51 N HA -0.042 4.671 4.740 -0.046 0.000 0.185 51 N C 1.133 176.618 175.510 -0.041 0.000 1.098 51 N CA 0.851 53.875 53.050 -0.043 0.000 0.872 51 N CB -0.159 38.290 38.487 -0.064 0.000 0.970 51 N HN 0.199 nan 8.380 nan 0.000 0.467 52 T N -5.343 109.194 114.554 -0.028 0.000 2.975 52 T HA 0.369 4.691 4.350 -0.046 0.000 0.257 52 T C 1.314 176.004 174.700 -0.016 0.000 1.003 52 T CA 0.522 62.609 62.100 -0.022 0.000 0.932 52 T CB -0.017 68.849 68.868 -0.003 0.000 1.087 52 T HN 0.246 nan 8.240 nan 0.000 0.512 53 G N 1.861 110.650 108.800 -0.018 0.000 2.148 53 G HA2 -0.210 3.722 3.960 -0.046 0.000 0.254 53 G HA3 -0.210 3.722 3.960 -0.046 0.000 0.254 53 G C -0.053 174.821 174.900 -0.043 0.000 0.981 53 G CA 0.097 45.181 45.100 -0.028 0.000 0.670 53 G HN 0.598 nan 8.290 nan 0.000 0.528 54 K N 0.433 120.814 120.400 -0.032 0.000 2.110 54 K HA 0.750 5.042 4.320 -0.046 0.000 0.263 54 K C -0.142 176.372 176.600 -0.142 0.000 0.975 54 K CA -0.283 55.944 56.287 -0.099 0.000 0.895 54 K CB 1.744 34.255 32.500 0.018 0.000 1.060 54 K HN 0.159 nan 8.250 nan 0.000 0.448 55 S N 1.171 116.646 115.700 -0.375 0.000 2.549 55 S HA 0.673 5.116 4.470 -0.046 0.000 0.280 55 S C -1.449 172.793 174.600 -0.597 0.000 1.109 55 S CA -0.728 57.304 58.200 -0.280 0.000 0.905 55 S CB 0.931 64.040 63.200 -0.152 0.000 1.081 55 S HN 0.426 nan 8.310 nan 0.000 0.477 56 Y N 0.264 120.515 120.300 -0.082 0.000 2.588 56 Y HA 0.604 5.118 4.550 -0.061 0.000 0.343 56 Y C -0.459 175.309 175.900 -0.220 0.000 1.065 56 Y CA -0.971 57.038 58.100 -0.152 0.000 1.038 56 Y CB 1.145 39.518 38.460 -0.146 0.000 1.297 56 Y HN 0.468 nan 8.280 nan 0.000 0.467 57 I N 1.972 122.385 120.570 -0.262 0.000 2.404 57 I HA 0.509 4.652 4.170 -0.046 0.000 0.293 57 I C -0.690 175.218 176.117 -0.349 0.000 0.992 57 I CA -0.555 60.548 61.300 -0.327 0.000 1.149 57 I CB 1.922 39.603 38.000 -0.530 0.000 1.315 57 I HN 0.716 nan 8.210 nan 0.000 0.446 58 T N 2.700 117.129 114.554 -0.209 0.000 2.881 58 T HA 0.484 4.807 4.350 -0.046 0.000 0.290 58 T C -1.140 173.509 174.700 -0.085 0.000 1.000 58 T CA -0.739 61.267 62.100 -0.157 0.000 0.978 58 T CB 1.575 70.336 68.868 -0.178 0.000 0.997 58 T HN 0.419 nan 8.240 nan 0.000 0.443 59 Y N 1.971 122.187 120.300 -0.139 0.000 2.409 59 Y HA 0.712 5.233 4.550 -0.048 0.000 0.343 59 Y C -0.740 175.133 175.900 -0.045 0.000 0.973 59 Y CA -0.869 57.181 58.100 -0.083 0.000 1.064 59 Y CB 1.637 40.087 38.460 -0.017 0.000 1.207 59 Y HN 0.793 nan 8.280 nan 0.000 0.452 60 K N 4.459 124.490 120.400 -0.615 0.000 2.469 60 K HA 0.314 4.606 4.320 -0.046 0.000 0.254 60 K C -1.724 174.606 176.600 -0.449 0.000 0.939 60 K CA -1.077 54.989 56.287 -0.369 0.000 0.812 60 K CB 2.706 35.130 32.500 -0.127 0.000 1.301 60 K HN 0.721 nan 8.250 nan 0.000 0.433 61 E N 3.525 123.670 120.200 -0.091 0.000 2.216 61 E HA 0.213 4.535 4.350 -0.046 0.000 0.260 61 E C -0.600 176.036 176.600 0.060 0.000 0.880 61 E CA -0.724 55.666 56.400 -0.016 0.000 0.765 61 E CB 0.866 30.636 29.700 0.116 0.000 1.174 61 E HN 0.363 nan 8.360 nan 0.000 0.417 62 I N 6.028 126.586 120.570 -0.021 0.000 2.618 62 I HA -0.013 4.129 4.170 -0.046 0.000 0.284 62 I C 0.995 177.015 176.117 -0.162 0.000 1.146 62 I CA 0.389 61.569 61.300 -0.200 0.000 1.425 62 I CB 0.433 38.312 38.000 -0.201 0.000 1.383 62 I HN 0.830 nan 8.210 nan 0.000 0.562 63 L N 3.968 125.056 121.223 -0.226 0.000 2.638 63 L HA 0.154 4.467 4.340 -0.046 0.000 0.232 63 L C 0.471 177.261 176.870 -0.133 0.000 1.099 63 L CA 0.098 54.865 54.840 -0.122 0.000 0.883 63 L CB -0.075 41.945 42.059 -0.064 0.000 1.136 63 L HN 0.671 nan 8.230 nan 0.000 0.492 64 D N -1.710 118.569 120.400 -0.201 0.000 2.614 64 D HA 0.193 4.805 4.640 -0.046 0.000 0.264 64 D C 0.084 176.292 176.300 -0.153 0.000 1.092 64 D CA -0.553 53.356 54.000 -0.151 0.000 1.071 64 D CB 1.477 42.190 40.800 -0.145 0.000 1.443 64 D HN -0.329 nan 8.370 nan 0.000 0.528 65 K N -0.327 120.008 120.400 -0.107 0.000 2.374 65 K HA 0.183 4.475 4.320 -0.046 0.000 0.196 65 K C 1.073 177.619 176.600 -0.090 0.000 1.023 65 K CA 0.063 56.295 56.287 -0.091 0.000 1.103 65 K CB 0.480 32.943 32.500 -0.061 0.000 0.848 65 K HN 0.387 nan 8.250 nan 0.000 0.528 66 R N 0.577 121.015 120.500 -0.104 0.000 2.397 66 R HA 0.133 4.445 4.340 -0.046 0.000 0.241 66 R C -0.322 175.909 176.300 -0.115 0.000 0.914 66 R CA -0.220 55.830 56.100 -0.083 0.000 1.071 66 R CB 0.147 30.419 30.300 -0.048 0.000 1.116 66 R HN 0.009 nan 8.270 nan 0.000 0.524 67 N N 1.569 120.148 118.700 -0.202 0.000 2.735 67 N HA -0.186 4.526 4.740 -0.046 0.000 0.248 67 N C -0.203 175.164 175.510 -0.239 0.000 1.083 67 N CA 1.089 53.967 53.050 -0.287 0.000 0.703 67 N CB -1.031 37.405 38.487 -0.084 0.000 1.005 67 N HN 0.530 nan 8.380 nan 0.000 0.550 68 E N -0.344 119.691 120.200 -0.275 0.000 2.490 68 E HA 0.111 4.433 4.350 -0.046 0.000 0.209 68 E C -0.465 176.101 176.600 -0.056 0.000 0.971 68 E CA 0.211 56.579 56.400 -0.053 0.000 0.988 68 E CB 0.531 30.225 29.700 -0.010 0.000 1.029 68 E HN 0.421 nan 8.360 nan 0.000 0.496 69 E N 0.433 120.410 120.200 -0.371 0.000 2.224 69 E HA 0.451 4.774 4.350 -0.046 0.000 0.265 69 E C -1.194 175.158 176.600 -0.414 0.000 0.878 69 E CA -0.476 55.815 56.400 -0.181 0.000 0.759 69 E CB 1.642 31.277 29.700 -0.109 0.000 1.164 69 E HN -0.123 nan 8.360 nan 0.000 0.414 70 F N 0.915 120.866 119.950 0.001 0.000 2.613 70 F HA 0.326 4.828 4.527 -0.041 0.000 0.310 70 F C -0.864 174.969 175.800 0.055 0.000 1.085 70 F CA -1.182 56.822 58.000 0.008 0.000 0.945 70 F CB 1.076 40.050 39.000 -0.043 0.000 1.298 70 F HN 0.394 nan 8.300 nan 0.000 0.455 71 Y N 1.865 122.274 120.300 0.181 0.000 2.328 71 Y HA 0.530 5.054 4.550 -0.043 0.000 0.337 71 Y C -0.653 175.323 175.900 0.126 0.000 1.008 71 Y CA -0.889 57.289 58.100 0.129 0.000 1.129 71 Y CB 1.106 39.638 38.460 0.120 0.000 1.185 71 Y HN 0.709 nan 8.280 nan 0.000 0.476 72 E N 6.304 126.120 120.200 -0.641 0.000 2.210 72 E HA 0.485 4.807 4.350 -0.046 0.000 0.266 72 E C -2.292 173.977 176.600 -0.551 0.000 0.883 72 E CA -1.097 55.028 56.400 -0.458 0.000 0.761 72 E CB 1.508 31.054 29.700 -0.258 0.000 1.156 72 E HN 0.690 nan 8.360 nan 0.000 0.412 73 L N 4.292 125.381 121.223 -0.223 0.000 2.342 73 L HA 0.474 4.787 4.340 -0.046 0.000 0.276 73 L C -1.356 175.543 176.870 0.048 0.000 0.997 73 L CA -0.137 54.689 54.840 -0.023 0.000 0.838 73 L CB 1.422 43.596 42.059 0.191 0.000 1.224 73 L HN 0.656 nan 8.230 nan 0.000 0.416 74 E N 5.008 125.239 120.200 0.051 0.000 2.275 74 E HA 0.598 4.921 4.350 -0.046 0.000 0.270 74 E C -1.951 174.764 176.600 0.192 0.000 0.882 74 E CA -0.662 55.745 56.400 0.012 0.000 0.758 74 E CB 1.632 31.272 29.700 -0.100 0.000 1.195 74 E HN 0.459 nan 8.360 nan 0.000 0.419 75 F N 0.660 120.701 119.950 0.151 0.000 2.631 75 F HA 0.485 4.986 4.527 -0.044 0.000 0.308 75 F C -0.642 175.287 175.800 0.216 0.000 1.097 75 F CA -1.182 56.921 58.000 0.171 0.000 0.952 75 F CB 1.043 40.094 39.000 0.084 0.000 1.307 75 F HN 0.315 nan 8.300 nan 0.000 0.450 76 E N 1.971 122.362 120.200 0.317 0.000 2.354 76 E HA 0.517 4.839 4.350 -0.046 0.000 0.269 76 E C -1.008 175.604 176.600 0.019 0.000 1.036 76 E CA -0.644 55.686 56.400 -0.117 0.000 0.876 76 E CB 1.482 31.070 29.700 -0.186 0.000 1.009 76 E HN 0.748 nan 8.360 nan 0.000 0.416 77 V N 1.426 121.262 119.914 -0.130 0.000 3.001 77 V HA 0.311 4.404 4.120 -0.046 0.000 0.314 77 V C 0.167 176.209 176.094 -0.086 0.000 1.099 77 V CA -0.819 61.468 62.300 -0.023 0.000 0.989 77 V CB 1.991 33.816 31.823 0.003 0.000 1.040 77 V HN 0.661 nan 8.190 nan 0.000 0.434 78 Q N 0.788 120.562 119.800 -0.044 0.000 2.392 78 Q HA 0.240 4.552 4.340 -0.046 0.000 0.203 78 Q C -0.235 175.738 176.000 -0.045 0.000 0.917 78 Q CA 0.680 56.451 55.803 -0.053 0.000 0.939 78 Q CB 0.330 29.047 28.738 -0.035 0.000 1.063 78 Q HN 0.979 nan 8.270 nan 0.000 0.516 79 D N 0.415 120.792 120.400 -0.037 0.000 2.346 79 D HA 0.152 4.764 4.640 -0.046 0.000 0.255 79 D C -1.936 174.350 176.300 -0.022 0.000 1.276 79 D CA -1.821 52.162 54.000 -0.028 0.000 0.941 79 D CB 1.554 42.339 40.800 -0.023 0.000 1.199 79 D HN -0.167 nan 8.370 nan 0.000 0.537 80 P HA -0.096 nan 4.420 nan 0.000 0.219 80 P C 0.803 178.121 177.300 0.029 0.000 1.150 80 P CA 0.828 63.931 63.100 0.004 0.000 0.814 80 P CB 0.804 32.503 31.700 -0.001 0.000 0.787 81 E N 0.340 120.551 120.200 0.019 0.000 2.072 81 E HA -0.067 4.255 4.350 -0.046 0.000 0.191 81 E C 2.393 179.008 176.600 0.025 0.000 0.985 81 E CA 1.614 58.032 56.400 0.031 0.000 0.801 81 E CB -1.397 28.314 29.700 0.019 0.000 0.750 81 E HN 0.293 nan 8.360 nan 0.000 0.452 82 G N 0.478 109.277 108.800 -0.002 0.000 2.408 82 G HA2 -0.199 3.733 3.960 -0.046 0.000 0.217 82 G HA3 -0.199 3.733 3.960 -0.046 0.000 0.217 82 G C 1.656 176.517 174.900 -0.064 0.000 1.150 82 G CA 0.811 45.895 45.100 -0.027 0.000 0.776 82 G HN 0.384 nan 8.290 nan 0.000 0.542 83 A N 0.673 123.460 122.820 -0.055 0.000 1.930 83 A HA 0.095 4.388 4.320 -0.046 0.000 0.217 83 A C 2.372 179.915 177.584 -0.069 0.000 1.175 83 A CA 1.120 53.081 52.037 -0.127 0.000 0.627 83 A CB -0.306 18.685 19.000 -0.015 0.000 0.815 83 A HN 0.370 nan 8.150 nan 0.000 0.443 84 I N -0.714 119.933 120.570 0.128 0.000 2.252 84 I HA -0.232 3.910 4.170 -0.046 0.000 0.245 84 I C 2.565 178.816 176.117 0.223 0.000 1.102 84 I CA 1.661 63.163 61.300 0.336 0.000 1.385 84 I CB -0.256 37.929 38.000 0.308 0.000 1.064 84 I HN 0.523 nan 8.210 nan 0.000 0.414 85 E N 1.106 121.360 120.200 0.091 0.000 2.077 85 E HA -0.281 4.041 4.350 -0.046 0.000 0.193 85 E C 2.259 178.850 176.600 -0.015 0.000 0.989 85 E CA 1.319 57.752 56.400 0.055 0.000 0.800 85 E CB -0.037 29.676 29.700 0.021 0.000 0.746 85 E HN 0.313 nan 8.360 nan 0.000 0.452 86 L N 0.370 121.507 121.223 -0.143 0.000 1.989 86 L HA -0.190 4.123 4.340 -0.046 0.000 0.211 86 L C 2.086 178.803 176.870 -0.254 0.000 1.071 86 L CA 1.835 56.519 54.840 -0.261 0.000 0.749 86 L CB -0.718 41.058 42.059 -0.471 0.000 0.890 86 L HN 0.134 nan 8.230 nan 0.000 0.431 87 F N 0.162 120.006 119.950 -0.177 0.000 2.216 87 F HA -0.140 4.358 4.527 -0.049 0.000 0.300 87 F C 2.387 178.150 175.800 -0.063 0.000 1.085 87 F CA 1.330 59.157 58.000 -0.288 0.000 1.326 87 F CB -0.788 37.489 39.000 -1.206 0.000 1.027 87 F HN 0.100 nan 8.300 nan 0.000 0.497 88 K N -0.006 120.492 120.400 0.164 0.000 2.057 88 K HA -0.106 4.186 4.320 -0.046 0.000 0.206 88 K C 2.120 178.802 176.600 0.136 0.000 1.050 88 K CA 1.151 57.586 56.287 0.247 0.000 0.935 88 K CB -0.214 32.440 32.500 0.256 0.000 0.715 88 K HN 0.174 nan 8.250 nan 0.000 0.439 89 R N 0.660 121.206 120.500 0.076 0.000 2.189 89 R HA -0.007 4.305 4.340 -0.046 0.000 0.223 89 R C 1.866 178.178 176.300 0.020 0.000 1.092 89 R CA 0.675 56.797 56.100 0.035 0.000 0.989 89 R CB -0.105 30.200 30.300 0.007 0.000 0.876 89 R HN 0.184 nan 8.270 nan 0.000 0.457 90 L N -0.664 120.588 121.223 0.049 0.000 2.591 90 L HA 0.135 4.447 4.340 -0.046 0.000 0.228 90 L C 1.165 177.937 176.870 -0.163 0.000 1.133 90 L CA 0.504 55.351 54.840 0.011 0.000 0.880 90 L CB 0.267 42.438 42.059 0.187 0.000 1.033 90 L HN 0.455 nan 8.230 nan 0.000 0.450 91 G N -0.768 107.971 108.800 -0.102 0.000 2.179 91 G HA2 -0.257 3.675 3.960 -0.046 0.000 0.220 91 G HA3 -0.257 3.675 3.960 -0.046 0.000 0.220 91 G C 0.091 174.883 174.900 -0.179 0.000 0.990 91 G CA -0.619 44.379 45.100 -0.170 0.000 0.646 91 G HN 0.113 nan 8.290 nan 0.000 0.517 92 F N 1.836 121.854 119.950 0.113 0.000 2.429 92 F HA 0.588 5.088 4.527 -0.044 0.000 0.348 92 F C 0.977 176.965 175.800 0.313 0.000 1.109 92 F CA -0.282 57.823 58.000 0.176 0.000 1.232 92 F CB 0.896 39.944 39.000 0.081 0.000 1.157 92 F HN -0.222 nan 8.300 nan 0.000 0.564 93 K N 2.071 122.765 120.400 0.491 0.000 2.138 93 K HA 0.419 4.711 4.320 -0.046 0.000 0.263 93 K C -0.822 175.959 176.600 0.302 0.000 0.965 93 K CA -0.792 55.701 56.287 0.345 0.000 0.868 93 K CB 2.068 34.685 32.500 0.195 0.000 1.083 93 K HN 0.298 nan 8.250 nan 0.000 0.443 94 V N 3.368 123.348 119.914 0.110 0.000 2.485 94 V HA -0.048 4.045 4.120 -0.046 0.000 0.287 94 V C 1.854 177.900 176.094 -0.079 0.000 1.022 94 V CA 0.394 62.577 62.300 -0.194 0.000 1.067 94 V CB 0.827 32.534 31.823 -0.192 0.000 0.967 94 V HN 0.781 nan 8.190 nan 0.000 0.479 95 Q N 3.432 123.176 119.800 -0.094 0.000 2.250 95 Q HA 0.301 4.613 4.340 -0.046 0.000 0.200 95 Q C 0.808 176.780 176.000 -0.046 0.000 0.941 95 Q CA 0.954 56.742 55.803 -0.026 0.000 0.872 95 Q CB 0.566 29.312 28.738 0.014 0.000 0.965 95 Q HN 1.010 nan 8.270 nan 0.000 0.480 96 G N -1.126 107.641 108.800 -0.055 0.000 2.320 96 G HA2 0.296 4.228 3.960 -0.046 0.000 0.297 96 G HA3 0.296 4.228 3.960 -0.046 0.000 0.297 96 G C -1.970 172.933 174.900 0.004 0.000 1.344 96 G CA -0.540 44.537 45.100 -0.039 0.000 0.851 96 G HN -0.020 nan 8.290 nan 0.000 0.567 97 V N 0.054 119.975 119.914 0.012 0.000 2.525 97 V HA 0.614 4.707 4.120 -0.046 0.000 0.299 97 V C -0.187 175.937 176.094 0.051 0.000 1.034 97 V CA -0.725 61.602 62.300 0.045 0.000 0.863 97 V CB 1.532 33.361 31.823 0.009 0.000 0.999 97 V HN 0.765 nan 8.190 nan 0.000 0.423 98 V N 5.359 125.336 119.914 0.107 0.000 2.398 98 V HA 0.493 4.585 4.120 -0.046 0.000 0.286 98 V C -0.045 176.067 176.094 0.030 0.000 1.026 98 V CA -0.742 61.596 62.300 0.063 0.000 0.868 98 V CB 1.614 33.506 31.823 0.115 0.000 0.982 98 V HN 0.816 nan 8.190 nan 0.000 0.443 99 K N 5.397 125.796 120.400 -0.002 0.000 2.323 99 K HA 0.714 5.006 4.320 -0.046 0.000 0.259 99 K C -0.688 175.895 176.600 -0.029 0.000 0.947 99 K CA -0.828 55.453 56.287 -0.010 0.000 0.819 99 K CB 2.248 34.746 32.500 -0.002 0.000 1.109 99 K HN 0.825 nan 8.250 nan 0.000 0.429 100 K N 1.161 121.540 120.400 -0.034 0.000 2.555 100 K HA 0.470 4.763 4.320 -0.046 0.000 0.279 100 K C -1.403 175.197 176.600 0.001 0.000 0.986 100 K CA -1.164 55.106 56.287 -0.029 0.000 0.880 100 K CB 2.056 34.495 32.500 -0.103 0.000 1.474 100 K HN 0.355 nan 8.250 nan 0.000 0.433 101 R N 1.428 121.964 120.500 0.061 0.000 2.360 101 R HA 0.296 4.608 4.340 -0.046 0.000 0.318 101 R C -1.100 175.312 176.300 0.187 0.000 0.950 101 R CA -0.691 55.438 56.100 0.049 0.000 0.837 101 R CB 1.421 31.773 30.300 0.087 0.000 1.165 101 R HN 0.691 nan 8.270 nan 0.000 0.458 102 R N 4.745 125.288 120.500 0.072 0.000 2.338 102 R HA 0.255 4.567 4.340 -0.046 0.000 0.317 102 R C -1.165 175.250 176.300 0.193 0.000 0.968 102 R CA -0.439 55.799 56.100 0.230 0.000 0.849 102 R CB 0.962 31.340 30.300 0.130 0.000 1.128 102 R HN 0.559 nan 8.270 nan 0.000 0.448 103 W N 6.938 128.404 121.300 0.277 0.000 2.349 103 W HA 0.361 5.022 4.660 0.002 0.000 0.309 103 W C -0.444 176.232 176.519 0.262 0.000 1.083 103 W CA -0.640 56.903 57.345 0.330 0.000 1.224 103 W CB 1.034 30.799 29.460 0.508 0.000 1.256 103 W HN 0.411 nan 8.180 nan 0.000 0.461 104 I N 4.583 125.270 120.570 0.195 0.000 2.354 104 I HA 0.319 4.461 4.170 -0.046 0.000 0.292 104 I C -0.840 175.281 176.117 0.007 0.000 0.989 104 I CA -0.800 60.597 61.300 0.162 0.000 1.188 104 I CB 1.051 39.124 38.000 0.121 0.000 1.342 104 I HN 0.222 nan 8.210 nan 0.000 0.457 105 Y N 5.038 125.534 120.300 0.326 0.000 2.536 105 Y HA 0.544 5.073 4.550 -0.035 0.000 0.347 105 Y C -0.217 175.887 175.900 0.339 0.000 1.000 105 Y CA -0.996 57.310 58.100 0.342 0.000 1.051 105 Y CB 2.037 40.690 38.460 0.323 0.000 1.259 105 Y HN 0.307 nan 8.280 nan 0.000 0.468 106 K N 2.536 123.190 120.400 0.424 0.000 2.371 106 K HA 0.635 4.928 4.320 -0.046 0.000 0.251 106 K C -1.920 174.855 176.600 0.292 0.000 0.934 106 K CA -1.032 55.418 56.287 0.271 0.000 0.798 106 K CB 3.008 35.575 32.500 0.111 0.000 1.204 106 K HN 0.520 nan 8.250 nan 0.000 0.427 107 L N 4.141 125.506 121.223 0.237 0.000 2.568 107 L HA 0.267 4.579 4.340 -0.046 0.000 0.262 107 L C -0.211 176.717 176.870 0.097 0.000 0.980 107 L CA 0.162 55.130 54.840 0.213 0.000 0.882 107 L CB 0.305 42.589 42.059 0.376 0.000 1.198 107 L HN 0.726 nan 8.230 nan 0.000 0.425 108 N N 2.176 120.918 118.700 0.069 0.000 1.222 108 N HA -0.319 4.394 4.740 -0.046 0.000 0.134 108 N C 0.434 175.946 175.510 0.003 0.000 0.787 108 N CA 1.769 54.839 53.050 0.033 0.000 0.929 108 N CB -0.681 37.825 38.487 0.033 0.000 1.170 108 N HN 0.861 nan 8.380 nan 0.000 0.541 109 N N 1.846 120.537 118.700 -0.014 0.000 2.370 109 N HA 0.123 4.835 4.740 -0.046 0.000 0.198 109 N C -0.239 175.223 175.510 -0.079 0.000 1.156 109 N CA 0.249 53.276 53.050 -0.038 0.000 0.839 109 N CB 0.157 38.629 38.487 -0.026 0.000 0.989 109 N HN 0.274 nan 8.380 nan 0.000 0.468 110 V N 0.656 120.505 119.914 -0.108 0.000 2.483 110 V HA 0.399 4.491 4.120 -0.046 0.000 0.295 110 V C -0.063 175.851 176.094 -0.301 0.000 1.035 110 V CA -0.451 61.701 62.300 -0.247 0.000 0.896 110 V CB 1.760 33.375 31.823 -0.347 0.000 0.986 110 V HN 0.117 nan 8.190 nan 0.000 0.447 111 T N 5.007 119.347 114.554 -0.357 0.000 2.824 111 T HA 0.637 4.960 4.350 -0.046 0.000 0.282 111 T C -0.843 173.664 174.700 -0.321 0.000 0.993 111 T CA -0.126 61.835 62.100 -0.231 0.000 0.967 111 T CB 0.786 69.576 68.868 -0.131 0.000 0.960 111 T HN 0.283 nan 8.240 nan 0.000 0.441 112 F N 2.010 122.030 119.950 0.117 0.000 2.427 112 F HA 0.412 4.909 4.527 -0.050 0.000 0.346 112 F C 0.906 176.841 175.800 0.224 0.000 1.120 112 F CA -0.868 57.225 58.000 0.155 0.000 1.033 112 F CB 1.283 40.381 39.000 0.163 0.000 1.126 112 F HN 0.438 nan 8.300 nan 0.000 0.462 113 E N 4.086 124.498 120.200 0.353 0.000 2.207 113 E HA 0.284 4.606 4.350 -0.046 0.000 0.250 113 E C -1.333 175.502 176.600 0.391 0.000 0.890 113 E CA -0.900 55.700 56.400 0.333 0.000 0.749 113 E CB 2.071 31.901 29.700 0.217 0.000 1.193 113 E HN 0.342 nan 8.360 nan 0.000 0.423 114 L N 4.291 125.802 121.223 0.480 0.000 2.261 114 L HA 0.292 4.604 4.340 -0.046 0.000 0.289 114 L C -0.921 176.280 176.870 0.551 0.000 1.059 114 L CA -0.348 54.770 54.840 0.463 0.000 0.816 114 L CB 0.215 42.513 42.059 0.397 0.000 1.191 114 L HN 0.336 nan 8.230 nan 0.000 0.431 115 N N 5.659 124.631 118.700 0.453 0.000 2.400 115 N HA 0.409 5.122 4.740 -0.046 0.000 0.288 115 N C -0.782 174.925 175.510 0.328 0.000 1.024 115 N CA -0.478 52.791 53.050 0.366 0.000 0.894 115 N CB 1.830 40.427 38.487 0.183 0.000 1.173 115 N HN 0.468 nan 8.380 nan 0.000 0.487 116 R N 1.424 122.077 120.500 0.255 0.000 2.278 116 R HA 0.346 4.658 4.340 -0.046 0.000 0.322 116 R C -0.655 175.700 176.300 0.092 0.000 1.058 116 R CA -0.587 55.581 56.100 0.114 0.000 0.991 116 R CB 0.893 31.178 30.300 -0.026 0.000 1.140 116 R HN 0.237 nan 8.270 nan 0.000 0.518 117 V N 3.277 123.260 119.914 0.114 0.000 2.364 117 V HA 0.088 4.180 4.120 -0.046 0.000 0.272 117 V C 0.690 176.823 176.094 0.064 0.000 1.036 117 V CA -0.623 61.704 62.300 0.044 0.000 0.880 117 V CB 1.177 33.013 31.823 0.023 0.000 0.991 117 V HN 0.629 nan 8.190 nan 0.000 0.460 118 E N 4.395 124.610 120.200 0.025 0.000 2.529 118 E HA 0.030 4.352 4.350 -0.046 0.000 0.259 118 E C 0.344 176.968 176.600 0.040 0.000 0.966 118 E CA 0.190 56.606 56.400 0.027 0.000 0.937 118 E CB 0.114 29.821 29.700 0.012 0.000 0.923 118 E HN 0.578 nan 8.360 nan 0.000 0.468 119 K N 0.454 120.882 120.400 0.046 0.000 3.209 119 K HA -0.312 3.980 4.320 -0.046 0.000 0.289 119 K C 0.168 176.820 176.600 0.086 0.000 1.191 119 K CA 0.653 56.970 56.287 0.051 0.000 0.851 119 K CB -1.292 31.227 32.500 0.033 0.000 1.242 119 K HN 0.586 nan 8.250 nan 0.000 0.480 120 A N -0.746 122.157 122.820 0.138 0.000 1.704 120 A HA 0.614 4.907 4.320 -0.046 0.000 0.211 120 A C 0.809 178.598 177.584 0.342 0.000 1.792 120 A CA 1.247 53.435 52.037 0.252 0.000 1.264 120 A CB 0.981 20.150 19.000 0.282 0.000 1.235 120 A HN 0.914 nan 8.150 nan 0.000 0.440 121 G N -0.506 108.465 108.800 0.286 0.000 2.298 121 G HA2 0.255 4.187 3.960 -0.046 0.000 0.309 121 G HA3 0.255 4.187 3.960 -0.046 0.000 0.309 121 G C -2.271 172.661 174.900 0.053 0.000 1.279 121 G CA -0.169 44.985 45.100 0.090 0.000 1.042 121 G HN 0.213 nan 8.290 nan 0.000 0.480 122 D N 0.293 120.555 120.400 -0.231 0.000 2.217 122 D HA 0.720 5.332 4.640 -0.046 0.000 0.243 122 D C -0.752 175.326 176.300 -0.370 0.000 1.054 122 D CA 0.363 54.307 54.000 -0.092 0.000 0.838 122 D CB 1.409 42.223 40.800 0.023 0.000 1.162 122 D HN 0.229 nan 8.370 nan 0.000 0.472 123 F N 0.619 120.709 119.950 0.234 0.000 2.599 123 F HA 0.437 4.935 4.527 -0.049 0.000 0.311 123 F C -0.511 175.461 175.800 0.286 0.000 1.076 123 F CA -1.211 56.954 58.000 0.274 0.000 0.937 123 F CB 1.650 40.879 39.000 0.382 0.000 1.282 123 F HN 0.058 nan 8.300 nan 0.000 0.460 124 L N 2.456 123.959 121.223 0.467 0.000 2.349 124 L HA 0.594 4.906 4.340 -0.046 0.000 0.278 124 L C -1.282 175.838 176.870 0.416 0.000 0.996 124 L CA -0.210 54.861 54.840 0.385 0.000 0.825 124 L CB 1.226 43.441 42.059 0.260 0.000 1.243 124 L HN 0.443 nan 8.230 nan 0.000 0.412 125 D N 6.118 126.722 120.400 0.341 0.000 2.233 125 D HA 0.432 5.044 4.640 -0.046 0.000 0.240 125 D C -0.473 175.935 176.300 0.180 0.000 1.074 125 D CA 0.116 54.258 54.000 0.238 0.000 0.838 125 D CB 2.146 43.051 40.800 0.175 0.000 1.124 125 D HN 0.470 nan 8.370 nan 0.000 0.475 126 I N 2.253 122.903 120.570 0.133 0.000 2.330 126 I HA 0.203 4.345 4.170 -0.046 0.000 0.289 126 I C 0.387 176.452 176.117 -0.086 0.000 1.001 126 I CA -0.447 60.834 61.300 -0.032 0.000 1.193 126 I CB 1.276 39.264 38.000 -0.021 0.000 1.345 126 I HN 0.053 nan 8.210 nan 0.000 0.461 127 E N 4.874 124.981 120.200 -0.154 0.000 2.195 127 E HA 0.648 4.971 4.350 -0.046 0.000 0.271 127 E C -1.358 175.154 176.600 -0.147 0.000 0.923 127 E CA -0.679 55.651 56.400 -0.117 0.000 0.790 127 E CB 3.537 33.178 29.700 -0.099 0.000 1.155 127 E HN 0.291 nan 8.360 nan 0.000 0.402 128 V N 3.815 123.674 119.914 -0.092 0.000 3.007 128 V HA 0.493 4.586 4.120 -0.046 0.000 0.311 128 V C -1.344 174.721 176.094 -0.048 0.000 1.120 128 V CA -0.654 61.598 62.300 -0.081 0.000 0.980 128 V CB 1.839 33.626 31.823 -0.061 0.000 1.033 128 V HN 0.567 nan 8.190 nan 0.000 0.429 129 I N 4.938 125.482 120.570 -0.044 0.000 2.321 129 I HA 0.636 4.778 4.170 -0.046 0.000 0.291 129 I C -0.265 175.846 176.117 -0.010 0.000 0.998 129 I CA 0.069 61.353 61.300 -0.027 0.000 1.227 129 I CB 1.652 39.632 38.000 -0.034 0.000 1.368 129 I HN 0.648 nan 8.210 nan 0.000 0.466 130 T N 2.570 117.126 114.554 0.003 0.000 2.886 130 T HA 0.120 4.443 4.350 -0.046 0.000 0.330 130 T C 0.454 175.165 174.700 0.020 0.000 1.488 130 T CA -0.556 61.550 62.100 0.011 0.000 1.054 130 T CB 1.944 70.820 68.868 0.015 0.000 1.348 130 T HN 0.447 nan 8.240 nan 0.000 0.489 131 S N 1.243 116.956 115.700 0.020 0.000 2.470 131 S HA 0.054 4.496 4.470 -0.046 0.000 0.225 131 S C 0.821 175.437 174.600 0.026 0.000 1.006 131 S CA 0.247 58.461 58.200 0.024 0.000 0.934 131 S CB -0.113 63.100 63.200 0.021 0.000 0.778 131 S HN 0.623 nan 8.310 nan 0.000 0.517 132 N N 1.335 120.050 118.700 0.025 0.000 2.511 132 N HA 0.332 5.044 4.740 -0.046 0.000 0.249 132 N C -2.406 173.122 175.510 0.030 0.000 0.971 132 N CA -2.328 50.738 53.050 0.026 0.000 0.938 132 N CB 1.511 40.012 38.487 0.023 0.000 1.131 132 N HN -0.211 nan 8.380 nan 0.000 0.505 133 P HA -0.177 nan 4.420 nan 0.000 0.216 133 P C 0.806 178.132 177.300 0.045 0.000 1.154 133 P CA 1.273 64.395 63.100 0.037 0.000 0.865 133 P CB 0.411 32.130 31.700 0.031 0.000 0.789 134 E N -0.325 119.899 120.200 0.039 0.000 2.051 134 E HA -0.230 4.092 4.350 -0.046 0.000 0.192 134 E C 2.045 178.679 176.600 0.056 0.000 0.991 134 E CA 1.199 57.627 56.400 0.046 0.000 0.799 134 E CB -0.769 28.950 29.700 0.032 0.000 0.748 134 E HN 0.487 nan 8.360 nan 0.000 0.449 135 E N 0.319 120.546 120.200 0.046 0.000 2.150 135 E HA -0.117 4.206 4.350 -0.046 0.000 0.193 135 E C 2.079 178.711 176.600 0.053 0.000 0.985 135 E CA 1.039 57.467 56.400 0.047 0.000 0.814 135 E CB -0.196 29.525 29.700 0.034 0.000 0.752 135 E HN 0.242 nan 8.360 nan 0.000 0.466 136 G N 1.205 110.035 108.800 0.049 0.000 2.404 136 G HA2 -0.251 3.681 3.960 -0.046 0.000 0.215 136 G HA3 -0.251 3.681 3.960 -0.046 0.000 0.215 136 G C 1.519 176.459 174.900 0.066 0.000 1.174 136 G CA 0.705 45.830 45.100 0.043 0.000 0.780 136 G HN 0.165 nan 8.290 nan 0.000 0.537 137 K N 0.465 120.926 120.400 0.102 0.000 2.147 137 K HA -0.040 4.253 4.320 -0.046 0.000 0.205 137 K C 2.509 179.270 176.600 0.268 0.000 1.049 137 K CA 1.010 57.407 56.287 0.185 0.000 0.936 137 K CB -0.098 32.532 32.500 0.217 0.000 0.722 137 K HN 0.242 nan 8.250 nan 0.000 0.446 138 K N 0.687 121.199 120.400 0.187 0.000 2.097 138 K HA -0.064 4.229 4.320 -0.046 0.000 0.205 138 K C 2.075 178.774 176.600 0.164 0.000 1.050 138 K CA 1.059 57.458 56.287 0.187 0.000 0.938 138 K CB -0.072 32.494 32.500 0.111 0.000 0.718 138 K HN 0.114 nan 8.250 nan 0.000 0.442 139 I N 0.961 121.592 120.570 0.102 0.000 2.252 139 I HA -0.253 3.889 4.170 -0.046 0.000 0.245 139 I C 2.243 178.383 176.117 0.038 0.000 1.102 139 I CA 1.137 62.473 61.300 0.061 0.000 1.385 139 I CB -0.214 37.800 38.000 0.025 0.000 1.064 139 I HN 0.103 nan 8.210 nan 0.000 0.414 140 I N -0.374 120.201 120.570 0.009 0.000 2.208 140 I HA -0.301 3.841 4.170 -0.046 0.000 0.245 140 I C 2.248 178.277 176.117 -0.147 0.000 1.097 140 I CA 1.890 63.129 61.300 -0.101 0.000 1.363 140 I CB -0.339 37.569 38.000 -0.155 0.000 1.051 140 I HN 0.312 nan 8.210 nan 0.000 0.413 141 W N 1.081 122.438 121.300 0.095 0.000 2.402 141 W HA -0.155 4.479 4.660 -0.043 0.000 0.286 141 W C 2.273 178.828 176.519 0.060 0.000 1.221 141 W CA 0.646 58.052 57.345 0.101 0.000 1.257 141 W CB -0.241 29.273 29.460 0.091 0.000 1.120 141 W HN 0.109 nan 8.180 nan 0.000 0.551 142 D N -0.275 120.255 120.400 0.216 0.000 2.144 142 D HA -0.148 4.465 4.640 -0.046 0.000 0.200 142 D C 2.248 178.601 176.300 0.088 0.000 0.978 142 D CA 1.372 55.456 54.000 0.140 0.000 0.833 142 D CB -0.529 40.331 40.800 0.102 0.000 0.961 142 D HN 0.014 nan 8.370 nan 0.000 0.470 143 V N 1.492 121.439 119.914 0.055 0.000 2.358 143 V HA -0.194 3.898 4.120 -0.046 0.000 0.246 143 V C 2.572 178.662 176.094 -0.006 0.000 1.047 143 V CA 1.648 63.978 62.300 0.051 0.000 1.035 143 V CB -0.770 31.091 31.823 0.062 0.000 0.658 143 V HN 0.149 nan 8.190 nan 0.000 0.452 144 A N 0.305 123.064 122.820 -0.101 0.000 1.883 144 A HA -0.250 4.042 4.320 -0.046 0.000 0.217 144 A C 2.373 179.889 177.584 -0.114 0.000 1.186 144 A CA 1.977 53.849 52.037 -0.275 0.000 0.624 144 A CB -0.533 18.156 19.000 -0.518 0.000 0.822 144 A HN 0.512 nan 8.150 nan 0.000 0.444 145 R N -1.144 119.388 120.500 0.053 0.000 2.120 145 R HA -0.099 4.213 4.340 -0.046 0.000 0.234 145 R C 2.405 178.714 176.300 0.016 0.000 1.123 145 R CA 1.386 57.533 56.100 0.078 0.000 0.975 145 R CB -0.289 30.094 30.300 0.138 0.000 0.866 145 R HN 0.571 nan 8.270 nan 0.000 0.446 146 R N 1.039 121.542 120.500 0.005 0.000 2.189 146 R HA -0.026 4.286 4.340 -0.046 0.000 0.223 146 R C 1.545 177.811 176.300 -0.057 0.000 1.092 146 R CA 0.843 56.935 56.100 -0.014 0.000 0.989 146 R CB 0.046 30.346 30.300 -0.000 0.000 0.876 146 R HN 0.180 nan 8.270 nan 0.000 0.457 147 L N -0.631 120.538 121.223 -0.089 0.000 2.592 147 L HA 0.271 4.583 4.340 -0.046 0.000 0.227 147 L C 0.988 177.781 176.870 -0.128 0.000 1.127 147 L CA 0.408 55.163 54.840 -0.141 0.000 0.884 147 L CB 0.567 42.507 42.059 -0.199 0.000 1.065 147 L HN 0.506 nan 8.230 nan 0.000 0.457 148 G N 0.592 109.343 108.800 -0.082 0.000 2.143 148 G HA2 -0.266 3.666 3.960 -0.046 0.000 0.248 148 G HA3 -0.266 3.666 3.960 -0.046 0.000 0.248 148 G C 0.123 174.994 174.900 -0.047 0.000 0.991 148 G CA -0.092 44.977 45.100 -0.053 0.000 0.689 148 G HN 0.230 nan 8.290 nan 0.000 0.522 149 L N -0.580 120.590 121.223 -0.089 0.000 2.379 149 L HA 0.704 5.016 4.340 -0.046 0.000 0.269 149 L C 0.777 177.729 176.870 0.136 0.000 1.084 149 L CA -0.563 54.231 54.840 -0.076 0.000 0.802 149 L CB 1.254 43.037 42.059 -0.459 0.000 1.175 149 L HN 0.089 nan 8.230 nan 0.000 0.448 150 K N 0.480 121.043 120.400 0.271 0.000 2.409 150 K HA 0.314 4.606 4.320 -0.046 0.000 0.252 150 K C 0.296 177.214 176.600 0.529 0.000 1.036 150 K CA -0.864 55.641 56.287 0.364 0.000 0.871 150 K CB 1.804 34.416 32.500 0.186 0.000 1.374 150 K HN 0.417 nan 8.250 nan 0.000 0.459 151 E N 1.351 121.760 120.200 0.348 0.000 2.153 151 E HA -0.237 4.086 4.350 -0.046 0.000 0.194 151 E C 1.306 178.046 176.600 0.235 0.000 0.988 151 E CA 1.629 58.201 56.400 0.287 0.000 0.811 151 E CB 0.090 29.778 29.700 -0.019 0.000 0.746 151 E HN 0.565 nan 8.360 nan 0.000 0.466 152 E N 0.874 121.179 120.200 0.174 0.000 2.409 152 E HA -0.176 4.147 4.350 -0.046 0.000 0.198 152 E C 0.916 177.612 176.600 0.160 0.000 1.024 152 E CA 0.924 57.402 56.400 0.130 0.000 0.861 152 E CB 0.060 29.814 29.700 0.091 0.000 0.788 152 E HN 0.163 nan 8.360 nan 0.000 0.521 153 D N 1.097 121.648 120.400 0.251 0.000 2.348 153 D HA 0.032 4.645 4.640 -0.046 0.000 0.211 153 D C 0.343 176.807 176.300 0.273 0.000 0.998 153 D CA 0.174 54.346 54.000 0.287 0.000 0.873 153 D CB 0.414 41.447 40.800 0.389 0.000 0.925 153 D HN 0.035 nan 8.370 nan 0.000 0.524 154 V N 1.474 121.491 119.914 0.172 0.000 2.740 154 V HA 0.010 4.102 4.120 -0.046 0.000 0.303 154 V C 0.481 176.569 176.094 -0.011 0.000 1.054 154 V CA 0.080 62.326 62.300 -0.090 0.000 1.106 154 V CB 1.263 33.047 31.823 -0.066 0.000 0.957 154 V HN -0.024 nan 8.190 nan 0.000 0.486 155 E N 6.611 126.783 120.200 -0.046 0.000 2.186 155 E HA 0.429 4.751 4.350 -0.046 0.000 0.255 155 E C -2.232 174.328 176.600 -0.067 0.000 0.881 155 E CA -2.236 54.180 56.400 0.026 0.000 0.752 155 E CB 1.954 31.768 29.700 0.190 0.000 1.176 155 E HN 0.294 nan 8.360 nan 0.000 0.421 156 P HA -0.024 nan 4.420 nan 0.000 0.220 156 P C -0.509 176.731 177.300 -0.101 0.000 1.152 156 P CA 0.579 63.634 63.100 -0.075 0.000 0.812 156 P CB 0.260 31.930 31.700 -0.049 0.000 0.792 157 K N 0.322 120.661 120.400 -0.103 0.000 2.469 157 K HA 0.102 4.394 4.320 -0.046 0.000 0.274 157 K C 0.333 176.788 176.600 -0.241 0.000 0.983 157 K CA -0.073 56.133 56.287 -0.134 0.000 0.974 157 K CB 0.097 32.536 32.500 -0.101 0.000 0.913 157 K HN 0.055 nan 8.250 nan 0.000 0.493 158 L N 2.527 123.622 121.223 -0.214 0.000 2.453 158 L HA 0.074 4.386 4.340 -0.046 0.000 0.261 158 L C 1.371 178.040 176.870 -0.335 0.000 1.179 158 L CA -0.280 54.388 54.840 -0.287 0.000 0.813 158 L CB 0.114 42.075 42.059 -0.163 0.000 1.110 158 L HN 0.668 nan 8.230 nan 0.000 0.466 159 Y N 0.502 120.653 120.300 -0.248 0.000 2.207 159 Y HA -0.270 4.256 4.550 -0.040 0.000 0.287 159 Y C 2.190 177.915 175.900 -0.292 0.000 1.156 159 Y CA 0.773 58.705 58.100 -0.281 0.000 1.182 159 Y CB 0.008 38.345 38.460 -0.205 0.000 0.979 159 Y HN 0.515 nan 8.280 nan 0.000 0.521 160 I N 0.601 120.996 120.570 -0.291 0.000 2.614 160 I HA -0.219 3.924 4.170 -0.046 0.000 0.258 160 I C 1.619 177.592 176.117 -0.241 0.000 1.189 160 I CA 1.568 62.600 61.300 -0.445 0.000 1.462 160 I CB -0.298 37.137 38.000 -0.942 0.000 1.092 160 I HN 0.190 nan 8.210 nan 0.000 0.442 161 E N -0.530 119.559 120.200 -0.185 0.000 2.318 161 E HA 0.006 4.328 4.350 -0.046 0.000 0.193 161 E C 2.093 178.647 176.600 -0.076 0.000 0.998 161 E CA 0.502 56.831 56.400 -0.118 0.000 0.859 161 E CB 0.031 29.667 29.700 -0.108 0.000 0.812 161 E HN 0.451 nan 8.360 nan 0.000 0.492 162 L N 1.440 122.617 121.223 -0.076 0.000 2.209 162 L HA 0.113 4.425 4.340 -0.046 0.000 0.207 162 L C 1.330 178.216 176.870 0.026 0.000 1.094 162 L CA -0.022 54.807 54.840 -0.018 0.000 0.790 162 L CB -0.244 41.783 42.059 -0.053 0.000 0.932 162 L HN 0.162 nan 8.230 nan 0.000 0.447 163 I N -1.235 119.337 120.570 0.003 0.000 2.618 163 I HA 0.068 4.210 4.170 -0.046 0.000 0.284 163 I C 0.395 176.519 176.117 0.011 0.000 1.146 163 I CA -0.217 61.092 61.300 0.016 0.000 1.425 163 I CB 0.156 38.152 38.000 -0.007 0.000 1.383 163 I HN 0.054 nan 8.210 nan 0.000 0.562 164 N N 0.000 118.715 118.700 0.026 0.000 1.763 164 N HA 0.000 4.712 4.740 -0.046 0.000 0.220 164 N CA 0.000 53.062 53.050 0.020 0.000 0.885 164 N CB 0.000 38.504 38.487 0.029 0.000 1.341 164 N HN 0.000 nan 8.380 nan 0.000 0.667