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 2in3_1_A DATA FIRST_RESID 4 DATA SEQUENCE EKPVLWYIAD PXCSWCWGFA PVIENIRQEY SAFLTVKIXP GXXXXGTNTP DATA SEQUENCE LLPEKRAQIL HHWHSVHITT GQPFTFENAL PEGFIYDTEP ACRGVVSVSL DATA SEQUENCE IEPEKVFPFF AAIQRAFYVG QEDVAQLAIL KKLAVDLGIP ESRFTPVFQS DATA SEQUENCE DEAKQRTLAG FQRVAQWGIS GFPALVVESG TDRYLITTGY RPIEALRQLL DATA SEQUENCE DTWLQQHG 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.645 176.600 0.074 0.000 1.382 4 E CA 0.000 56.435 56.400 0.058 0.000 0.976 4 E CB 0.000 29.738 29.700 0.063 0.000 0.812 5 K N 4.436 124.873 120.400 0.062 0.000 2.295 5 K HA 0.349 4.670 4.320 0.001 0.000 0.270 5 K C -2.163 174.480 176.600 0.071 0.000 1.011 5 K CA -1.604 54.730 56.287 0.077 0.000 0.953 5 K CB 0.387 32.916 32.500 0.048 0.000 0.956 5 K HN 0.323 nan 8.250 nan 0.000 0.477 6 P HA -0.005 nan 4.420 nan 0.000 0.270 6 P C -0.896 176.365 177.300 -0.066 0.000 1.223 6 P CA -0.272 62.861 63.100 0.055 0.000 0.785 6 P CB 0.546 32.299 31.700 0.089 0.000 0.923 7 V N 3.039 122.868 119.914 -0.141 0.000 2.435 7 V HA 0.281 4.401 4.120 0.001 0.000 0.290 7 V C -0.059 175.826 176.094 -0.349 0.000 1.030 7 V CA -0.548 61.568 62.300 -0.306 0.000 0.881 7 V CB 1.422 32.954 31.823 -0.486 0.000 0.983 7 V HN 0.334 nan 8.190 nan 0.000 0.445 8 L N 5.628 126.657 121.223 -0.324 0.000 2.277 8 L HA 0.540 4.881 4.340 0.001 0.000 0.284 8 L C -0.959 175.848 176.870 -0.105 0.000 1.028 8 L CA -0.179 54.545 54.840 -0.194 0.000 0.835 8 L CB 0.641 42.609 42.059 -0.151 0.000 1.215 8 L HN 0.634 nan 8.230 nan 0.000 0.425 9 W N 4.736 126.115 121.300 0.132 0.000 2.345 9 W HA 0.219 4.879 4.660 0.001 0.000 0.308 9 W C -0.503 176.191 176.519 0.293 0.000 1.273 9 W CA -0.226 57.258 57.345 0.231 0.000 1.243 9 W CB 0.406 30.042 29.460 0.294 0.000 1.260 9 W HN 0.428 nan 8.180 nan 0.000 0.509 10 Y N 5.645 126.200 120.300 0.424 0.000 2.425 10 Y HA 0.451 5.001 4.550 0.001 0.000 0.347 10 Y C -0.316 175.760 175.900 0.294 0.000 0.976 10 Y CA -1.640 56.658 58.100 0.330 0.000 1.190 10 Y CB 0.006 38.678 38.460 0.354 0.000 1.136 10 Y HN 0.254 nan 8.280 nan 0.000 0.517 11 I N 6.758 127.364 120.570 0.061 0.000 2.307 11 I HA 0.652 4.823 4.170 0.001 0.000 0.289 11 I C -0.225 175.869 176.117 -0.038 0.000 1.021 11 I CA -0.353 60.987 61.300 0.067 0.000 1.224 11 I CB 0.322 38.441 38.000 0.197 0.000 1.376 11 I HN 0.744 nan 8.210 nan 0.000 0.470 12 A N 5.267 128.034 122.820 -0.089 0.000 2.612 12 A HA 0.611 4.931 4.320 0.001 0.000 0.293 12 A C -1.867 175.864 177.584 0.245 0.000 1.075 12 A CA -0.632 51.380 52.037 -0.042 0.000 0.680 12 A CB 2.117 20.729 19.000 -0.647 0.000 1.279 12 A HN 0.577 nan 8.150 nan 0.000 0.411 13 D N 0.945 121.538 120.400 0.321 0.000 2.649 13 D HA 0.590 5.231 4.640 0.001 0.000 0.249 13 D C -2.684 173.703 176.300 0.145 0.000 1.112 13 D CA -1.400 52.716 54.000 0.193 0.000 0.850 13 D CB 2.530 43.337 40.800 0.011 0.000 1.399 13 D HN 0.147 nan 8.370 nan 0.000 0.503 17 S N 2.656 118.658 115.700 0.503 0.000 2.387 17 S HA -0.093 4.378 4.470 0.001 0.000 0.226 17 S C 1.305 176.007 174.600 0.170 0.000 1.026 17 S CA 1.477 59.785 58.200 0.180 0.000 0.972 17 S CB -0.356 62.917 63.200 0.121 0.000 0.814 17 S HN 0.952 nan 8.310 nan 0.000 0.477 18 W N 1.179 122.646 121.300 0.278 0.000 2.465 18 W HA 0.039 4.700 4.660 0.001 0.000 0.268 18 W C 2.570 179.323 176.519 0.389 0.000 1.242 18 W CA 0.180 57.672 57.345 0.244 0.000 1.248 18 W CB -0.659 28.899 29.460 0.164 0.000 1.118 18 W HN 0.361 nan 8.180 nan 0.000 0.587 19 C N -1.528 118.159 119.300 0.645 0.000 2.446 19 C HA -0.229 4.232 4.460 0.001 0.000 0.277 19 C C 2.533 177.993 174.990 0.784 0.000 1.275 19 C CA 0.672 60.128 59.018 0.730 0.000 1.727 19 C CB -1.578 26.578 27.740 0.692 0.000 2.010 19 C HN 0.632 nan 8.230 nan 0.000 0.486 20 W N 1.581 123.102 121.300 0.369 0.000 2.363 20 W HA -0.080 4.581 4.660 0.001 0.000 0.296 20 W C 2.208 178.811 176.519 0.139 0.000 1.212 20 W CA 1.083 58.534 57.345 0.177 0.000 1.260 20 W CB -0.477 28.877 29.460 -0.178 0.000 1.131 20 W HN 0.411 nan 8.180 nan 0.000 0.530 21 G N 0.120 109.021 108.800 0.168 0.000 2.450 21 G HA2 -0.364 3.597 3.960 0.001 0.000 0.220 21 G HA3 -0.364 3.597 3.960 0.001 0.000 0.220 21 G C 1.155 176.261 174.900 0.343 0.000 1.130 21 G CA 0.807 45.932 45.100 0.042 0.000 0.760 21 G HN 0.345 nan 8.290 nan 0.000 0.557 22 F N 1.770 121.968 119.950 0.414 0.000 2.776 22 F HA 0.497 5.024 4.527 0.001 0.000 0.300 22 F C 2.479 178.414 175.800 0.226 0.000 1.116 22 F CA 0.070 58.342 58.000 0.453 0.000 1.375 22 F CB 0.125 39.450 39.000 0.541 0.000 1.109 22 F HN 0.196 nan 8.300 nan 0.000 0.585 23 A N 1.356 124.326 122.820 0.250 0.000 1.917 23 A HA -0.164 4.157 4.320 0.001 0.000 0.219 23 A C -0.242 177.289 177.584 -0.088 0.000 1.182 23 A CA 1.960 54.075 52.037 0.130 0.000 0.633 23 A CB -2.043 17.105 19.000 0.248 0.000 0.819 23 A HN 0.322 nan 8.150 nan 0.000 0.448 24 P HA -0.067 nan 4.420 nan 0.000 0.220 24 P C 1.499 178.658 177.300 -0.236 0.000 1.148 24 P CA 1.084 64.088 63.100 -0.161 0.000 0.803 24 P CB -0.051 31.568 31.700 -0.136 0.000 0.782 25 V N -0.514 119.164 119.914 -0.392 0.000 2.323 25 V HA -0.172 3.949 4.120 0.001 0.000 0.244 25 V C 2.242 177.951 176.094 -0.642 0.000 1.041 25 V CA 1.316 63.271 62.300 -0.576 0.000 1.025 25 V CB -0.997 30.242 31.823 -0.974 0.000 0.656 25 V HN 0.023 nan 8.190 nan 0.000 0.451 26 I N 0.331 120.404 120.570 -0.827 0.000 2.394 26 I HA -0.190 3.981 4.170 0.001 0.000 0.251 26 I C 2.411 178.287 176.117 -0.402 0.000 1.136 26 I CA 1.607 62.553 61.300 -0.589 0.000 1.425 26 I CB -0.385 37.206 38.000 -0.682 0.000 1.079 26 I HN 0.436 nan 8.210 nan 0.000 0.425 27 E N 0.228 120.250 120.200 -0.296 0.000 2.058 27 E HA -0.305 4.045 4.350 0.001 0.000 0.194 27 E C 2.098 178.587 176.600 -0.186 0.000 0.997 27 E CA 1.485 57.757 56.400 -0.213 0.000 0.801 27 E CB -0.401 29.228 29.700 -0.119 0.000 0.746 27 E HN 0.575 nan 8.360 nan 0.000 0.450 28 N N 0.659 119.257 118.700 -0.169 0.000 2.120 28 N HA -0.163 4.578 4.740 0.001 0.000 0.188 28 N C 2.135 177.611 175.510 -0.056 0.000 1.024 28 N CA 1.275 54.261 53.050 -0.106 0.000 0.852 28 N CB -0.165 38.265 38.487 -0.095 0.000 1.003 28 N HN 0.246 nan 8.380 nan 0.000 0.424 29 I N 1.181 121.697 120.570 -0.089 0.000 2.127 29 I HA -0.270 3.901 4.170 0.001 0.000 0.241 29 I C 2.565 178.703 176.117 0.035 0.000 1.075 29 I CA 1.092 62.404 61.300 0.020 0.000 1.334 29 I CB -0.238 37.671 38.000 -0.151 0.000 1.040 29 I HN 0.118 nan 8.210 nan 0.000 0.405 30 R N 0.380 120.785 120.500 -0.159 0.000 2.103 30 R HA -0.236 4.104 4.340 0.001 0.000 0.242 30 R C 2.312 178.545 176.300 -0.113 0.000 1.142 30 R CA 1.611 57.588 56.100 -0.205 0.000 0.960 30 R CB -0.416 29.634 30.300 -0.417 0.000 0.858 30 R HN 0.519 nan 8.270 nan 0.000 0.439 31 Q N 0.001 119.743 119.800 -0.097 0.000 2.119 31 Q HA -0.134 4.207 4.340 0.001 0.000 0.201 31 Q C 1.861 177.828 176.000 -0.055 0.000 0.972 31 Q CA 1.209 56.967 55.803 -0.076 0.000 0.847 31 Q CB 0.163 28.858 28.738 -0.071 0.000 0.903 31 Q HN 0.429 nan 8.270 nan 0.000 0.433 32 E N -0.669 119.519 120.200 -0.020 0.000 2.140 32 E HA -0.071 4.280 4.350 0.001 0.000 0.191 32 E C 0.923 177.434 176.600 -0.149 0.000 0.973 32 E CA 0.720 57.056 56.400 -0.106 0.000 0.829 32 E CB 0.271 29.873 29.700 -0.164 0.000 0.781 32 E HN 0.435 nan 8.360 nan 0.000 0.466 33 Y N 0.581 120.905 120.300 0.040 0.000 2.458 33 Y HA 0.022 4.573 4.550 0.001 0.000 0.256 33 Y C 2.418 178.341 175.900 0.037 0.000 1.159 33 Y CA 0.249 58.438 58.100 0.147 0.000 1.261 33 Y CB 0.381 38.902 38.460 0.102 0.000 1.119 33 Y HN 0.018 nan 8.280 nan 0.000 0.524 34 S N 0.185 115.897 115.700 0.020 0.000 2.400 34 S HA -0.271 4.199 4.470 0.001 0.000 0.232 34 S C 2.171 176.662 174.600 -0.183 0.000 1.025 34 S CA 1.078 59.232 58.200 -0.076 0.000 0.993 34 S CB -0.509 62.628 63.200 -0.106 0.000 0.808 34 S HN 0.367 nan 8.310 nan 0.000 0.478 35 A N -0.048 122.519 122.820 -0.421 0.000 2.121 35 A HA 0.292 4.613 4.320 0.001 0.000 0.218 35 A C 1.466 178.609 177.584 -0.735 0.000 1.154 35 A CA 0.886 52.495 52.037 -0.712 0.000 0.679 35 A CB -0.595 17.751 19.000 -1.090 0.000 0.795 35 A HN 0.624 nan 8.150 nan 0.000 0.458 36 F N -1.921 118.057 119.950 0.046 0.000 2.778 36 F HA 0.451 4.979 4.527 0.001 0.000 0.314 36 F C 0.234 176.086 175.800 0.088 0.000 1.073 36 F CA -0.285 57.765 58.000 0.082 0.000 1.218 36 F CB 0.340 39.416 39.000 0.126 0.000 1.037 36 F HN -0.120 nan 8.300 nan 0.000 0.594 37 L N 0.185 121.523 121.223 0.193 0.000 2.431 37 L HA 0.490 4.831 4.340 0.001 0.000 0.266 37 L C -0.572 176.291 176.870 -0.012 0.000 0.978 37 L CA -0.620 54.265 54.840 0.074 0.000 0.822 37 L CB 2.351 44.437 42.059 0.046 0.000 1.310 37 L HN -0.241 nan 8.230 nan 0.000 0.409 38 T N 2.239 116.754 114.554 -0.065 0.000 2.728 38 T HA 0.351 4.702 4.350 0.001 0.000 0.296 38 T C -0.050 174.565 174.700 -0.142 0.000 0.940 38 T CA -0.343 61.700 62.100 -0.095 0.000 1.013 38 T CB 1.009 69.816 68.868 -0.103 0.000 0.912 38 T HN 0.168 nan 8.240 nan 0.000 0.484 39 V N 5.511 125.369 119.914 -0.093 0.000 2.383 39 V HA 0.436 4.557 4.120 0.001 0.000 0.275 39 V C 0.252 176.425 176.094 0.132 0.000 1.036 39 V CA -0.516 61.755 62.300 -0.048 0.000 0.889 39 V CB 0.766 32.505 31.823 -0.140 0.000 0.985 39 V HN 0.750 nan 8.190 nan 0.000 0.459 40 K N 4.531 125.006 120.400 0.125 0.000 2.443 40 K HA 0.710 5.030 4.320 0.001 0.000 0.251 40 K C -0.959 175.853 176.600 0.352 0.000 0.972 40 K CA -0.816 55.571 56.287 0.166 0.000 0.833 40 K CB 2.861 35.173 32.500 -0.313 0.000 1.317 40 K HN 0.414 nan 8.250 nan 0.000 0.441 50 T N 0.204 114.742 114.554 -0.026 0.000 2.821 50 T HA 0.605 4.956 4.350 0.001 0.000 0.306 50 T C -0.711 173.965 174.700 -0.040 0.000 1.313 50 T CA -0.629 61.456 62.100 -0.024 0.000 1.012 50 T CB 1.834 70.698 68.868 -0.008 0.000 1.298 50 T HN 0.358 nan 8.240 nan 0.000 0.502 51 N N 1.372 120.051 118.700 -0.035 0.000 2.387 51 N HA 0.164 4.905 4.740 0.001 0.000 0.259 51 N C -0.630 174.858 175.510 -0.037 0.000 1.369 51 N CA -0.054 52.969 53.050 -0.045 0.000 0.867 51 N CB 1.102 39.568 38.487 -0.037 0.000 1.341 51 N HN 0.803 nan 8.380 nan 0.000 0.495 52 T N -1.422 113.115 114.554 -0.028 0.000 2.856 52 T HA 0.555 4.906 4.350 0.001 0.000 0.283 52 T C -2.926 171.767 174.700 -0.011 0.000 1.008 52 T CA -1.804 60.286 62.100 -0.017 0.000 0.997 52 T CB 2.298 71.161 68.868 -0.007 0.000 0.992 52 T HN -0.199 nan 8.240 nan 0.000 0.454 53 P HA 0.140 nan 4.420 nan 0.000 0.266 53 P C -0.346 176.982 177.300 0.048 0.000 1.193 53 P CA -0.640 62.473 63.100 0.022 0.000 0.770 53 P CB 0.223 31.940 31.700 0.028 0.000 0.836 54 L N 3.918 125.200 121.223 0.098 0.000 2.462 54 L HA 0.071 4.412 4.340 0.001 0.000 0.272 54 L C -0.416 176.495 176.870 0.068 0.000 1.166 54 L CA 0.408 55.318 54.840 0.116 0.000 0.880 54 L CB -0.609 41.592 42.059 0.236 0.000 1.142 54 L HN 0.221 nan 8.230 nan 0.000 0.473 55 L N 7.873 129.117 121.223 0.035 0.000 2.417 55 L HA 0.248 4.589 4.340 0.001 0.000 0.268 55 L C -1.183 175.690 176.870 0.006 0.000 1.158 55 L CA -1.391 53.459 54.840 0.016 0.000 0.819 55 L CB 0.444 42.505 42.059 0.004 0.000 1.112 55 L HN 0.563 nan 8.230 nan 0.000 0.458 56 P HA -0.174 nan 4.420 nan 0.000 0.216 56 P C 1.021 178.304 177.300 -0.028 0.000 1.153 56 P CA 1.221 64.314 63.100 -0.012 0.000 0.858 56 P CB 0.276 31.970 31.700 -0.011 0.000 0.789 57 E N -0.558 119.626 120.200 -0.027 0.000 2.077 57 E HA -0.231 4.120 4.350 0.001 0.000 0.193 57 E C 2.019 178.589 176.600 -0.049 0.000 0.989 57 E CA 1.197 57.575 56.400 -0.037 0.000 0.800 57 E CB -0.239 29.444 29.700 -0.028 0.000 0.746 57 E HN 0.029 nan 8.360 nan 0.000 0.452 58 K N 1.284 121.658 120.400 -0.043 0.000 2.057 58 K HA -0.134 4.186 4.320 0.001 0.000 0.206 58 K C 1.975 178.523 176.600 -0.085 0.000 1.050 58 K CA 1.340 57.592 56.287 -0.059 0.000 0.935 58 K CB -0.122 32.351 32.500 -0.045 0.000 0.715 58 K HN -0.074 nan 8.250 nan 0.000 0.439 59 R N -0.195 120.266 120.500 -0.065 0.000 2.091 59 R HA -0.105 4.236 4.340 0.001 0.000 0.238 59 R C 2.004 178.217 176.300 -0.145 0.000 1.136 59 R CA 1.555 57.599 56.100 -0.093 0.000 0.959 59 R CB -0.459 29.810 30.300 -0.051 0.000 0.856 59 R HN 0.263 nan 8.270 nan 0.000 0.437 60 A N 0.756 123.512 122.820 -0.107 0.000 1.933 60 A HA -0.196 4.124 4.320 0.001 0.000 0.218 60 A C 2.057 179.572 177.584 -0.116 0.000 1.175 60 A CA 1.381 53.357 52.037 -0.102 0.000 0.628 60 A CB -0.412 18.544 19.000 -0.075 0.000 0.814 60 A HN 0.517 nan 8.150 nan 0.000 0.444 61 Q N -0.528 119.191 119.800 -0.136 0.000 2.050 61 Q HA -0.135 4.206 4.340 0.001 0.000 0.202 61 Q C 2.035 177.829 176.000 -0.342 0.000 0.980 61 Q CA 1.649 57.331 55.803 -0.202 0.000 0.840 61 Q CB -0.346 28.289 28.738 -0.172 0.000 0.898 61 Q HN 0.747 nan 8.270 nan 0.000 0.424 62 I N 0.547 120.955 120.570 -0.270 0.000 2.226 62 I HA -0.290 3.881 4.170 0.001 0.000 0.245 62 I C 2.139 178.013 176.117 -0.405 0.000 1.100 62 I CA 1.067 62.219 61.300 -0.246 0.000 1.374 62 I CB -0.217 37.669 38.000 -0.190 0.000 1.057 62 I HN 0.196 nan 8.210 nan 0.000 0.413 63 L N -0.182 120.762 121.223 -0.465 0.000 2.131 63 L HA -0.251 4.090 4.340 0.001 0.000 0.210 63 L C 2.706 179.568 176.870 -0.012 0.000 1.092 63 L CA 1.313 55.891 54.840 -0.437 0.000 0.759 63 L CB -0.871 41.032 42.059 -0.260 0.000 0.903 63 L HN 0.355 nan 8.230 nan 0.000 0.435 64 H N -0.375 118.657 119.070 -0.063 0.000 2.353 64 H HA -0.184 4.373 4.556 0.001 0.000 0.300 64 H C 2.202 177.617 175.328 0.145 0.000 1.090 64 H CA 2.028 58.104 56.048 0.047 0.000 1.327 64 H CB -0.160 29.580 29.762 -0.035 0.000 1.383 64 H HN 0.394 nan 8.280 nan 0.000 0.508 65 H N -1.709 117.334 119.070 -0.045 0.000 2.352 65 H HA -0.179 4.378 4.556 0.001 0.000 0.299 65 H C 1.667 176.883 175.328 -0.187 0.000 1.097 65 H CA 0.761 56.772 56.048 -0.063 0.000 1.311 65 H CB -0.091 29.763 29.762 0.154 0.000 1.377 65 H HN 0.410 nan 8.280 nan 0.000 0.504 66 W N 0.802 121.887 121.300 -0.358 0.000 2.333 66 W HA -0.153 4.508 4.660 0.002 0.000 0.316 66 W C 2.489 178.547 176.519 -0.769 0.000 1.215 66 W CA 0.910 57.662 57.345 -0.987 0.000 1.278 66 W CB -1.181 27.681 29.460 -0.997 0.000 1.154 66 W HN 0.374 nan 8.180 nan 0.000 0.486 67 H N -0.344 118.725 119.070 -0.000 0.000 2.319 67 H HA -0.133 4.424 4.556 0.001 0.000 0.297 67 H C 2.247 177.518 175.328 -0.096 0.000 1.097 67 H CA 2.179 58.204 56.048 -0.038 0.000 1.285 67 H CB -0.943 28.738 29.762 -0.135 0.000 1.368 67 H HN 0.053 nan 8.280 nan 0.000 0.495 68 S N 0.211 115.854 115.700 -0.094 0.000 2.359 68 S HA -0.121 4.349 4.470 0.001 0.000 0.224 68 S C 2.618 177.061 174.600 -0.261 0.000 1.035 68 S CA 1.275 59.411 58.200 -0.107 0.000 1.018 68 S CB -0.500 62.688 63.200 -0.020 0.000 0.876 68 S HN 0.121 nan 8.310 nan 0.000 0.448 69 V N 1.415 120.953 119.914 -0.626 0.000 2.295 69 V HA -0.218 3.903 4.120 0.001 0.000 0.246 69 V C 2.297 178.265 176.094 -0.210 0.000 1.049 69 V CA 2.300 64.107 62.300 -0.822 0.000 1.024 69 V CB -0.821 30.552 31.823 -0.750 0.000 0.648 69 V HN 0.530 nan 8.190 nan 0.000 0.447 70 H N 0.977 120.000 119.070 -0.079 0.000 2.290 70 H HA -0.166 4.391 4.556 0.001 0.000 0.298 70 H C 2.051 177.412 175.328 0.057 0.000 1.087 70 H CA 2.560 58.688 56.048 0.133 0.000 1.291 70 H CB -0.312 29.622 29.762 0.286 0.000 1.369 70 H HN 0.543 nan 8.280 nan 0.000 0.492 71 I N -2.613 117.921 120.570 -0.060 0.000 2.546 71 I HA -0.056 4.115 4.170 0.001 0.000 0.255 71 I C 1.686 177.759 176.117 -0.074 0.000 1.163 71 I CA 1.501 62.735 61.300 -0.109 0.000 1.457 71 I CB -0.305 37.698 38.000 0.006 0.000 1.092 71 I HN 0.088 nan 8.210 nan 0.000 0.434 72 T N 0.693 115.222 114.554 -0.042 0.000 2.896 72 T HA -0.062 4.289 4.350 0.001 0.000 0.263 72 T C 1.852 176.552 174.700 -0.001 0.000 1.050 72 T CA 2.039 64.153 62.100 0.024 0.000 1.140 72 T CB -0.190 68.754 68.868 0.127 0.000 0.877 72 T HN 0.691 nan 8.240 nan 0.000 0.457 73 T N -2.206 112.302 114.554 -0.078 0.000 2.959 73 T HA 0.447 4.798 4.350 0.001 0.000 0.254 73 T C 1.837 176.473 174.700 -0.106 0.000 1.003 73 T CA 0.891 62.955 62.100 -0.060 0.000 0.950 73 T CB 0.267 69.076 68.868 -0.099 0.000 1.090 73 T HN 0.442 nan 8.240 nan 0.000 0.503 74 G N 1.503 110.201 108.800 -0.170 0.000 2.184 74 G HA2 -0.247 3.714 3.960 0.001 0.000 0.264 74 G HA3 -0.247 3.714 3.960 0.001 0.000 0.264 74 G C 0.051 174.892 174.900 -0.099 0.000 0.975 74 G CA 0.102 45.087 45.100 -0.191 0.000 0.642 74 G HN 0.650 nan 8.290 nan 0.000 0.536 75 Q N 1.187 120.896 119.800 -0.151 0.000 2.337 75 Q HA 0.285 4.626 4.340 0.001 0.000 0.270 75 Q C -2.010 173.965 176.000 -0.042 0.000 1.002 75 Q CA -0.955 54.630 55.803 -0.364 0.000 0.888 75 Q CB 1.222 29.403 28.738 -0.930 0.000 1.222 75 Q HN 0.391 nan 8.270 nan 0.000 0.400 76 P HA 0.323 nan 4.420 nan 0.000 0.278 76 P C -1.006 176.129 177.300 -0.275 0.000 1.238 76 P CA -0.083 63.038 63.100 0.036 0.000 0.794 76 P CB 0.588 32.320 31.700 0.053 0.000 0.955 77 F N -0.950 118.817 119.950 -0.305 0.000 2.601 77 F HA 0.289 4.817 4.527 0.001 0.000 0.309 77 F C 0.348 175.778 175.800 -0.618 0.000 1.089 77 F CA -0.546 57.082 58.000 -0.620 0.000 0.940 77 F CB 2.004 40.331 39.000 -1.120 0.000 1.273 77 F HN 0.014 nan 8.300 nan 0.000 0.450 78 T N 3.279 117.644 114.554 -0.315 0.000 2.762 78 T HA 0.246 4.597 4.350 0.001 0.000 0.303 78 T C 0.492 175.102 174.700 -0.149 0.000 0.977 78 T CA -0.122 61.870 62.100 -0.179 0.000 0.961 78 T CB 0.125 68.920 68.868 -0.120 0.000 0.944 78 T HN 0.358 nan 8.240 nan 0.000 0.481 79 F N 0.850 120.849 119.950 0.082 0.000 2.473 79 F HA 0.188 4.716 4.527 0.002 0.000 0.294 79 F C 1.330 177.152 175.800 0.037 0.000 1.103 79 F CA -0.182 57.863 58.000 0.076 0.000 1.442 79 F CB -0.052 38.965 39.000 0.028 0.000 1.097 79 F HN 0.371 nan 8.300 nan 0.000 0.547 80 E N 0.994 121.305 120.200 0.183 0.000 2.415 80 E HA -0.000 4.351 4.350 0.001 0.000 0.260 80 E C 0.224 176.854 176.600 0.050 0.000 1.016 80 E CA 0.318 56.779 56.400 0.101 0.000 0.924 80 E CB -0.371 29.372 29.700 0.071 0.000 0.961 80 E HN 0.189 nan 8.360 nan 0.000 0.459 81 N N 0.869 119.590 118.700 0.035 0.000 2.681 81 N HA -0.284 4.457 4.740 0.001 0.000 0.250 81 N C -0.654 174.841 175.510 -0.026 0.000 1.133 81 N CA 0.668 53.720 53.050 0.003 0.000 0.732 81 N CB -1.108 37.377 38.487 -0.003 0.000 1.107 81 N HN 0.597 nan 8.380 nan 0.000 0.559 82 A N 0.270 123.081 122.820 -0.015 0.000 2.561 82 A HA 0.325 4.645 4.320 0.001 0.000 0.234 82 A C 1.005 178.498 177.584 -0.152 0.000 1.055 82 A CA 0.363 52.359 52.037 -0.069 0.000 0.756 82 A CB 0.074 19.044 19.000 -0.051 0.000 0.986 82 A HN 0.554 nan 8.150 nan 0.000 0.505 83 L N 0.964 122.040 121.223 -0.244 0.000 3.887 83 L HA -0.153 4.188 4.340 0.001 0.000 0.546 83 L C -2.128 174.694 176.870 -0.080 0.000 1.196 83 L CA -0.445 54.238 54.840 -0.261 0.000 0.777 83 L CB -1.722 40.221 42.059 -0.192 0.000 1.346 83 L HN 0.540 nan 8.230 nan 0.000 0.810 84 P HA 0.137 nan 4.420 nan 0.000 0.272 84 P C -0.079 177.282 177.300 0.101 0.000 1.230 84 P CA -0.348 62.770 63.100 0.030 0.000 0.788 84 P CB 0.589 32.311 31.700 0.038 0.000 0.949 85 E N 0.934 121.179 120.200 0.075 0.000 2.414 85 E HA 0.328 4.679 4.350 0.001 0.000 0.263 85 E C 1.024 177.686 176.600 0.102 0.000 1.000 85 E CA 0.357 56.808 56.400 0.085 0.000 0.914 85 E CB -0.583 29.147 29.700 0.050 0.000 0.948 85 E HN 0.756 nan 8.360 nan 0.000 0.444 86 G N 2.894 111.762 108.800 0.113 0.000 2.238 86 G HA2 -0.282 3.679 3.960 0.001 0.000 0.217 86 G HA3 -0.282 3.679 3.960 0.001 0.000 0.217 86 G C -0.049 174.923 174.900 0.121 0.000 0.996 86 G CA -0.252 44.903 45.100 0.092 0.000 0.632 86 G HN 0.619 nan 8.290 nan 0.000 0.503 87 F N 2.720 122.697 119.950 0.045 0.000 2.578 87 F HA 0.571 5.099 4.527 0.001 0.000 0.376 87 F C 0.634 176.479 175.800 0.076 0.000 1.085 87 F CA -0.325 57.711 58.000 0.060 0.000 1.260 87 F CB 0.324 39.378 39.000 0.089 0.000 1.095 87 F HN 0.102 nan 8.300 nan 0.000 0.573 88 I N 7.862 127.963 120.570 -0.782 0.000 2.330 88 I HA 0.063 4.234 4.170 0.001 0.000 0.289 88 I C -0.880 174.775 176.117 -0.770 0.000 1.001 88 I CA -0.721 60.269 61.300 -0.517 0.000 1.193 88 I CB 1.037 38.850 38.000 -0.312 0.000 1.345 88 I HN 0.591 nan 8.210 nan 0.000 0.461 89 Y N 5.192 125.271 120.300 -0.368 0.000 2.830 89 Y HA 0.096 4.646 4.550 0.001 0.000 0.371 89 Y C 0.301 176.114 175.900 -0.145 0.000 1.246 89 Y CA -0.352 57.661 58.100 -0.144 0.000 1.890 89 Y CB -0.078 38.453 38.460 0.119 0.000 1.995 89 Y HN 0.472 nan 8.280 nan 0.000 0.430 90 D N 1.078 121.356 120.400 -0.204 0.000 2.380 90 D HA 0.025 4.666 4.640 0.001 0.000 0.230 90 D C 1.141 177.351 176.300 -0.149 0.000 1.154 90 D CA -0.025 53.899 54.000 -0.127 0.000 0.859 90 D CB 1.019 41.739 40.800 -0.133 0.000 1.045 90 D HN 0.528 nan 8.370 nan 0.000 0.495 91 T N 0.341 114.846 114.554 -0.082 0.000 3.100 91 T HA -0.047 4.304 4.350 0.001 0.000 0.253 91 T C 1.337 176.018 174.700 -0.032 0.000 1.118 91 T CA 0.044 62.081 62.100 -0.106 0.000 1.058 91 T CB 0.201 69.027 68.868 -0.070 0.000 0.953 91 T HN 0.331 nan 8.240 nan 0.000 0.515 92 E N 2.333 122.548 120.200 0.025 0.000 2.047 92 E HA -0.037 4.313 4.350 0.001 0.000 0.191 92 E C -0.714 175.968 176.600 0.137 0.000 0.987 92 E CA 1.191 57.688 56.400 0.161 0.000 0.799 92 E CB -1.040 28.764 29.700 0.172 0.000 0.752 92 E HN 0.374 nan 8.360 nan 0.000 0.449 93 P HA -0.095 nan 4.420 nan 0.000 0.216 93 P C 1.140 178.612 177.300 0.288 0.000 1.150 93 P CA 2.206 65.450 63.100 0.241 0.000 0.837 93 P CB -0.199 31.652 31.700 0.252 0.000 0.786 94 A N -1.124 121.751 122.820 0.092 0.000 1.898 94 A HA -0.208 4.113 4.320 0.001 0.000 0.216 94 A C 2.376 180.020 177.584 0.099 0.000 1.181 94 A CA 1.652 53.701 52.037 0.020 0.000 0.620 94 A CB -1.737 17.139 19.000 -0.208 0.000 0.819 94 A HN 0.199 nan 8.150 nan 0.000 0.442 95 C N -1.099 118.269 119.300 0.113 0.000 2.413 95 C HA -0.118 4.343 4.460 0.001 0.000 0.276 95 C C 2.795 177.889 174.990 0.174 0.000 1.236 95 C CA 1.370 60.500 59.018 0.186 0.000 1.735 95 C CB -1.314 26.632 27.740 0.343 0.000 2.031 95 C HN 0.729 nan 8.230 nan 0.000 0.474 96 R N 0.779 121.367 120.500 0.148 0.000 2.120 96 R HA -0.087 4.254 4.340 0.001 0.000 0.234 96 R C 2.198 178.662 176.300 0.273 0.000 1.123 96 R CA 1.725 57.872 56.100 0.078 0.000 0.975 96 R CB -0.547 29.683 30.300 -0.116 0.000 0.866 96 R HN 0.586 nan 8.270 nan 0.000 0.446 97 G N -0.246 108.864 108.800 0.516 0.000 2.402 97 G HA2 -0.183 3.778 3.960 0.001 0.000 0.216 97 G HA3 -0.183 3.778 3.960 0.001 0.000 0.216 97 G C 1.350 176.610 174.900 0.600 0.000 1.162 97 G CA 0.765 46.309 45.100 0.740 0.000 0.777 97 G HN 0.210 nan 8.290 nan 0.000 0.539 98 V N 0.621 120.852 119.914 0.529 0.000 2.295 98 V HA -0.176 3.944 4.120 0.001 0.000 0.246 98 V C 3.033 179.276 176.094 0.249 0.000 1.049 98 V CA 1.508 64.083 62.300 0.459 0.000 1.024 98 V CB -0.495 31.573 31.823 0.408 0.000 0.648 98 V HN 0.238 nan 8.190 nan 0.000 0.447 99 V N 0.007 120.024 119.914 0.170 0.000 2.287 99 V HA -0.276 3.844 4.120 0.001 0.000 0.248 99 V C 2.588 178.710 176.094 0.045 0.000 1.053 99 V CA 2.416 64.761 62.300 0.075 0.000 1.027 99 V CB -0.806 31.010 31.823 -0.012 0.000 0.646 99 V HN 0.567 nan 8.190 nan 0.000 0.447 100 S N -0.146 115.578 115.700 0.039 0.000 2.359 100 S HA -0.191 4.280 4.470 0.001 0.000 0.224 100 S C 1.987 176.579 174.600 -0.012 0.000 1.035 100 S CA 1.665 59.843 58.200 -0.036 0.000 1.018 100 S CB -0.333 62.776 63.200 -0.152 0.000 0.876 100 S HN 0.398 nan 8.310 nan 0.000 0.448 101 V N 2.368 122.289 119.914 0.011 0.000 2.515 101 V HA -0.147 3.974 4.120 0.001 0.000 0.250 101 V C 2.668 178.780 176.094 0.030 0.000 1.058 101 V CA 1.763 64.044 62.300 -0.032 0.000 1.064 101 V CB -1.041 30.671 31.823 -0.186 0.000 0.675 101 V HN 0.718 nan 8.190 nan 0.000 0.461 102 S N 0.225 115.964 115.700 0.065 0.000 2.400 102 S HA -0.144 4.327 4.470 0.001 0.000 0.232 102 S C 1.863 176.495 174.600 0.053 0.000 1.025 102 S CA 1.548 59.795 58.200 0.078 0.000 0.993 102 S CB -0.535 62.727 63.200 0.104 0.000 0.808 102 S HN 0.570 nan 8.310 nan 0.000 0.478 103 L N -0.039 121.200 121.223 0.027 0.000 2.270 103 L HA 0.208 4.549 4.340 0.001 0.000 0.210 103 L C 2.374 179.250 176.870 0.009 0.000 1.104 103 L CA 0.661 55.508 54.840 0.012 0.000 0.804 103 L CB -0.397 41.653 42.059 -0.014 0.000 0.937 103 L HN 0.321 nan 8.230 nan 0.000 0.450 104 I N -0.793 119.783 120.570 0.009 0.000 2.364 104 I HA -0.044 4.126 4.170 0.001 0.000 0.241 104 I C 0.362 176.492 176.117 0.021 0.000 1.082 104 I CA 0.941 62.247 61.300 0.012 0.000 1.401 104 I CB 0.312 38.321 38.000 0.014 0.000 1.126 104 I HN 0.104 nan 8.210 nan 0.000 0.429 105 E N 0.214 120.431 120.200 0.028 0.000 2.768 105 E HA 0.175 4.526 4.350 0.001 0.000 0.290 105 E C -2.091 174.545 176.600 0.060 0.000 1.100 105 E CA -1.357 55.066 56.400 0.038 0.000 0.768 105 E CB 1.725 31.445 29.700 0.034 0.000 1.501 105 E HN -0.019 nan 8.360 nan 0.000 0.384 106 P HA -0.234 nan 4.420 nan 0.000 0.217 106 P C 0.615 177.987 177.300 0.120 0.000 1.148 106 P CA 1.323 64.478 63.100 0.092 0.000 0.834 106 P CB 0.311 32.057 31.700 0.077 0.000 0.783 107 E N -0.523 119.736 120.200 0.098 0.000 2.338 107 E HA -0.122 4.229 4.350 0.001 0.000 0.197 107 E C 1.339 178.023 176.600 0.140 0.000 1.007 107 E CA 0.974 57.438 56.400 0.107 0.000 0.849 107 E CB -0.576 29.165 29.700 0.069 0.000 0.774 107 E HN 0.344 nan 8.360 nan 0.000 0.506 108 K N 0.045 120.527 120.400 0.137 0.000 2.358 108 K HA 0.149 4.470 4.320 0.001 0.000 0.197 108 K C 1.328 178.064 176.600 0.227 0.000 1.025 108 K CA -0.048 56.336 56.287 0.161 0.000 1.104 108 K CB 0.653 33.216 32.500 0.106 0.000 0.855 108 K HN -0.042 nan 8.250 nan 0.000 0.531 109 V N 0.749 120.802 119.914 0.231 0.000 2.261 109 V HA -0.254 3.867 4.120 0.001 0.000 0.246 109 V C 1.788 178.043 176.094 0.267 0.000 1.047 109 V CA 1.876 64.320 62.300 0.240 0.000 1.015 109 V CB -0.455 31.464 31.823 0.161 0.000 0.642 109 V HN 0.205 nan 8.190 nan 0.000 0.446 110 F N -0.052 120.036 119.950 0.230 0.000 2.102 110 F HA -0.050 4.478 4.527 0.001 0.000 0.298 110 F C 0.193 176.152 175.800 0.266 0.000 1.105 110 F CA 1.867 60.001 58.000 0.224 0.000 1.239 110 F CB -2.000 37.069 39.000 0.115 0.000 0.991 110 F HN 0.273 nan 8.300 nan 0.000 0.474 111 P HA -0.224 nan 4.420 nan 0.000 0.215 111 P C 1.679 179.160 177.300 0.302 0.000 1.153 111 P CA 1.399 64.677 63.100 0.297 0.000 0.853 111 P CB -0.219 31.620 31.700 0.232 0.000 0.788 112 F N -1.027 119.026 119.950 0.171 0.000 2.146 112 F HA -0.129 4.399 4.527 0.002 0.000 0.298 112 F C 2.142 178.026 175.800 0.140 0.000 1.096 112 F CA 1.111 59.179 58.000 0.113 0.000 1.275 112 F CB -0.941 38.117 39.000 0.096 0.000 1.008 112 F HN -0.202 nan 8.300 nan 0.000 0.480 113 F N 0.589 120.587 119.950 0.080 0.000 2.095 113 F HA -0.187 4.340 4.527 0.001 0.000 0.298 113 F C 2.362 178.157 175.800 -0.007 0.000 1.104 113 F CA 1.893 59.895 58.000 0.003 0.000 1.232 113 F CB -0.714 38.340 39.000 0.089 0.000 0.987 113 F HN -0.006 nan 8.300 nan 0.000 0.475 114 A N 0.226 123.301 122.820 0.425 0.000 1.902 114 A HA -0.079 4.242 4.320 0.001 0.000 0.217 114 A C 2.348 179.970 177.584 0.063 0.000 1.181 114 A CA 1.624 53.880 52.037 0.365 0.000 0.623 114 A CB -1.531 17.713 19.000 0.407 0.000 0.818 114 A HN 0.511 nan 8.150 nan 0.000 0.443 115 A N 0.034 122.834 122.820 -0.034 0.000 1.908 115 A HA -0.117 4.204 4.320 0.001 0.000 0.218 115 A C 2.113 179.499 177.584 -0.330 0.000 1.181 115 A CA 1.591 53.533 52.037 -0.159 0.000 0.627 115 A CB -0.623 18.293 19.000 -0.141 0.000 0.818 115 A HN 0.512 nan 8.150 nan 0.000 0.445 116 I N -0.537 119.740 120.570 -0.488 0.000 2.179 116 I HA -0.316 3.855 4.170 0.001 0.000 0.242 116 I C 2.814 178.633 176.117 -0.496 0.000 1.088 116 I CA 1.521 62.494 61.300 -0.544 0.000 1.357 116 I CB -0.459 37.139 38.000 -0.671 0.000 1.051 116 I HN 0.440 nan 8.210 nan 0.000 0.409 117 Q N 0.176 119.676 119.800 -0.500 0.000 2.084 117 Q HA -0.244 4.097 4.340 0.001 0.000 0.202 117 Q C 2.367 177.792 176.000 -0.958 0.000 0.978 117 Q CA 1.401 56.825 55.803 -0.631 0.000 0.844 117 Q CB -0.263 28.214 28.738 -0.434 0.000 0.898 117 Q HN 0.452 nan 8.270 nan 0.000 0.426 118 R N 0.318 120.314 120.500 -0.840 0.000 2.075 118 R HA -0.080 4.261 4.340 0.001 0.000 0.232 118 R C 2.167 178.197 176.300 -0.449 0.000 1.126 118 R CA 1.068 56.760 56.100 -0.679 0.000 0.963 118 R CB -0.145 29.992 30.300 -0.271 0.000 0.858 118 R HN 0.212 nan 8.270 nan 0.000 0.435 119 A N 0.306 122.908 122.820 -0.364 0.000 1.933 119 A HA -0.171 4.150 4.320 0.001 0.000 0.218 119 A C 1.852 179.276 177.584 -0.266 0.000 1.175 119 A CA 1.063 52.938 52.037 -0.269 0.000 0.628 119 A CB -0.593 18.263 19.000 -0.240 0.000 0.814 119 A HN 0.479 nan 8.150 nan 0.000 0.444 120 F N -0.752 118.863 119.950 -0.559 0.000 2.074 120 F HA -0.025 4.503 4.527 0.002 0.000 0.290 120 F C 2.105 177.491 175.800 -0.689 0.000 1.118 120 F CA 1.222 58.835 58.000 -0.645 0.000 1.199 120 F CB -0.664 37.820 39.000 -0.861 0.000 1.012 120 F HN 0.257 nan 8.300 nan 0.000 0.472 121 Y N -0.288 119.504 120.300 -0.846 0.000 2.263 121 Y HA -0.088 4.463 4.550 0.001 0.000 0.292 121 Y C 2.384 177.818 175.900 -0.776 0.000 1.130 121 Y CA 1.504 58.932 58.100 -1.120 0.000 1.179 121 Y CB -0.937 36.658 38.460 -1.442 0.000 0.998 121 Y HN -0.052 nan 8.280 nan 0.000 0.532 122 V N -1.843 117.803 119.914 -0.447 0.000 2.627 122 V HA 0.083 4.204 4.120 0.001 0.000 0.239 122 V C 2.381 178.336 176.094 -0.232 0.000 1.077 122 V CA 1.364 63.495 62.300 -0.281 0.000 1.103 122 V CB -1.001 30.711 31.823 -0.185 0.000 0.802 122 V HN 0.355 nan 8.190 nan 0.000 0.482 123 G N -1.084 107.572 108.800 -0.239 0.000 2.484 123 G HA2 -0.139 3.822 3.960 0.001 0.000 0.218 123 G HA3 -0.139 3.822 3.960 0.001 0.000 0.218 123 G C 0.750 175.546 174.900 -0.173 0.000 1.130 123 G CA 0.606 45.601 45.100 -0.175 0.000 0.784 123 G HN 0.606 nan 8.290 nan 0.000 0.543 124 Q N -0.265 119.387 119.800 -0.247 0.000 2.481 124 Q HA -0.168 4.173 4.340 0.001 0.000 0.272 124 Q C -0.563 175.356 176.000 -0.135 0.000 1.157 124 Q CA 0.774 56.433 55.803 -0.239 0.000 0.935 124 Q CB -1.600 27.034 28.738 -0.173 0.000 1.338 124 Q HN 0.682 nan 8.270 nan 0.000 0.494 125 E N 0.716 120.857 120.200 -0.099 0.000 2.313 125 E HA 0.183 4.534 4.350 0.001 0.000 0.272 125 E C -0.179 176.456 176.600 0.060 0.000 1.038 125 E CA -0.637 55.741 56.400 -0.037 0.000 0.863 125 E CB 0.662 30.315 29.700 -0.078 0.000 1.060 125 E HN 0.015 nan 8.360 nan 0.000 0.402 126 D N 2.421 122.862 120.400 0.069 0.000 2.470 126 D HA 0.001 4.642 4.640 0.001 0.000 0.226 126 D C 0.760 177.056 176.300 -0.007 0.000 1.196 126 D CA -0.243 53.836 54.000 0.133 0.000 0.979 126 D CB 0.506 41.391 40.800 0.142 0.000 1.059 126 D HN 0.286 nan 8.370 nan 0.000 0.515 127 V N 1.773 121.636 119.914 -0.086 0.000 3.444 127 V HA 0.085 4.206 4.120 0.001 0.000 0.271 127 V C 1.803 177.777 176.094 -0.200 0.000 1.188 127 V CA 1.044 63.221 62.300 -0.204 0.000 1.168 127 V CB -0.606 31.017 31.823 -0.334 0.000 0.810 127 V HN 0.395 nan 8.190 nan 0.000 0.500 128 A N -0.448 122.270 122.820 -0.169 0.000 2.168 128 A HA 0.082 4.403 4.320 0.001 0.000 0.215 128 A C 1.309 178.867 177.584 -0.044 0.000 1.152 128 A CA 0.563 52.529 52.037 -0.119 0.000 0.716 128 A CB -0.268 18.629 19.000 -0.171 0.000 0.794 128 A HN 0.660 nan 8.150 nan 0.000 0.465 129 Q N -0.591 119.175 119.800 -0.057 0.000 2.241 129 Q HA 0.322 4.663 4.340 0.001 0.000 0.254 129 Q C 0.694 176.638 176.000 -0.093 0.000 0.917 129 Q CA -0.584 55.194 55.803 -0.041 0.000 0.919 129 Q CB 1.491 30.208 28.738 -0.034 0.000 1.237 129 Q HN 0.261 nan 8.270 nan 0.000 0.434 130 L N 3.214 124.378 121.223 -0.098 0.000 2.043 130 L HA -0.227 4.114 4.340 0.001 0.000 0.212 130 L C 1.874 178.662 176.870 -0.137 0.000 1.075 130 L CA 2.666 57.371 54.840 -0.224 0.000 0.752 130 L CB -0.783 41.203 42.059 -0.123 0.000 0.891 130 L HN 0.813 nan 8.230 nan 0.000 0.432 131 A N -0.026 122.748 122.820 -0.075 0.000 1.892 131 A HA -0.217 4.104 4.320 0.001 0.000 0.218 131 A C 2.181 179.713 177.584 -0.087 0.000 1.188 131 A CA 2.225 54.225 52.037 -0.061 0.000 0.631 131 A CB -0.831 18.147 19.000 -0.037 0.000 0.822 131 A HN 0.495 nan 8.150 nan 0.000 0.447 132 I N -0.248 120.264 120.570 -0.098 0.000 2.202 132 I HA -0.195 3.975 4.170 0.001 0.000 0.242 132 I C 2.530 178.551 176.117 -0.160 0.000 1.091 132 I CA 1.152 62.382 61.300 -0.117 0.000 1.368 132 I CB -1.511 36.424 38.000 -0.109 0.000 1.058 132 I HN 0.292 nan 8.210 nan 0.000 0.410 133 L N 0.989 122.101 121.223 -0.185 0.000 2.046 133 L HA -0.232 4.109 4.340 0.001 0.000 0.208 133 L C 2.672 179.319 176.870 -0.371 0.000 1.077 133 L CA 1.628 56.345 54.840 -0.205 0.000 0.747 133 L CB -0.682 41.291 42.059 -0.143 0.000 0.896 133 L HN 0.337 nan 8.230 nan 0.000 0.432 134 K N 0.632 120.811 120.400 -0.369 0.000 2.148 134 K HA -0.234 4.087 4.320 0.001 0.000 0.204 134 K C 2.118 178.557 176.600 -0.269 0.000 1.050 134 K CA 1.432 57.463 56.287 -0.427 0.000 0.942 134 K CB -0.253 32.188 32.500 -0.099 0.000 0.724 134 K HN 0.161 nan 8.250 nan 0.000 0.446 135 K N 1.326 121.623 120.400 -0.172 0.000 2.057 135 K HA -0.082 4.239 4.320 0.001 0.000 0.207 135 K C 2.164 178.700 176.600 -0.106 0.000 1.049 135 K CA 1.243 57.461 56.287 -0.116 0.000 0.931 135 K CB -0.117 32.326 32.500 -0.094 0.000 0.714 135 K HN 0.195 nan 8.250 nan 0.000 0.440 136 L N 0.289 121.446 121.223 -0.111 0.000 2.083 136 L HA -0.148 4.193 4.340 0.001 0.000 0.209 136 L C 2.624 179.537 176.870 0.073 0.000 1.083 136 L CA 1.167 55.980 54.840 -0.045 0.000 0.752 136 L CB -0.570 41.395 42.059 -0.157 0.000 0.899 136 L HN 0.273 nan 8.230 nan 0.000 0.433 137 A N -0.196 122.620 122.820 -0.006 0.000 1.902 137 A HA -0.142 4.179 4.320 0.001 0.000 0.217 137 A C 2.357 179.875 177.584 -0.110 0.000 1.181 137 A CA 1.666 53.589 52.037 -0.190 0.000 0.623 137 A CB -0.825 17.729 19.000 -0.743 0.000 0.818 137 A HN 0.179 nan 8.150 nan 0.000 0.443 138 V N 0.848 120.696 119.914 -0.109 0.000 2.332 138 V HA -0.266 3.855 4.120 0.001 0.000 0.248 138 V C 2.053 178.132 176.094 -0.025 0.000 1.055 138 V CA 2.330 64.597 62.300 -0.056 0.000 1.038 138 V CB -0.809 30.982 31.823 -0.053 0.000 0.651 138 V HN 0.513 nan 8.190 nan 0.000 0.450 139 D N -0.101 120.288 120.400 -0.018 0.000 2.218 139 D HA -0.086 4.555 4.640 0.001 0.000 0.204 139 D C 1.743 178.054 176.300 0.019 0.000 0.976 139 D CA 1.103 55.102 54.000 -0.001 0.000 0.853 139 D CB -0.050 40.748 40.800 -0.003 0.000 0.939 139 D HN 0.374 nan 8.370 nan 0.000 0.481 140 L N -0.792 120.451 121.223 0.033 0.000 2.628 140 L HA 0.231 4.572 4.340 0.001 0.000 0.229 140 L C 1.315 178.203 176.870 0.029 0.000 1.137 140 L CA 0.166 55.037 54.840 0.051 0.000 0.909 140 L CB 0.293 42.412 42.059 0.100 0.000 1.137 140 L HN 0.086 nan 8.230 nan 0.000 0.470 141 G N 0.755 109.562 108.800 0.011 0.000 2.141 141 G HA2 -0.258 3.703 3.960 0.001 0.000 0.231 141 G HA3 -0.258 3.703 3.960 0.001 0.000 0.231 141 G C 0.161 175.063 174.900 0.003 0.000 0.984 141 G CA -0.351 44.754 45.100 0.009 0.000 0.660 141 G HN 0.273 nan 8.290 nan 0.000 0.525 142 I N 2.204 122.767 120.570 -0.011 0.000 2.297 142 I HA 0.285 4.456 4.170 0.001 0.000 0.291 142 I C -1.974 174.141 176.117 -0.004 0.000 1.033 142 I CA -2.300 58.994 61.300 -0.010 0.000 1.253 142 I CB 1.365 39.343 38.000 -0.037 0.000 1.396 142 I HN -0.141 nan 8.210 nan 0.000 0.476 143 P HA -0.001 nan 4.420 nan 0.000 0.269 143 P C 0.644 177.975 177.300 0.053 0.000 1.209 143 P CA -0.114 63.000 63.100 0.022 0.000 0.776 143 P CB 0.774 32.488 31.700 0.023 0.000 0.876 144 E N 1.792 122.020 120.200 0.047 0.000 2.153 144 E HA -0.194 4.157 4.350 0.001 0.000 0.194 144 E C 1.457 178.116 176.600 0.098 0.000 0.988 144 E CA 1.541 57.993 56.400 0.087 0.000 0.811 144 E CB -0.121 29.608 29.700 0.047 0.000 0.746 144 E HN 0.490 nan 8.360 nan 0.000 0.466 145 S N -0.246 115.489 115.700 0.059 0.000 2.447 145 S HA -0.102 4.369 4.470 0.001 0.000 0.233 145 S C 1.820 176.446 174.600 0.044 0.000 1.006 145 S CA 0.689 58.916 58.200 0.044 0.000 0.957 145 S CB -0.073 63.144 63.200 0.027 0.000 0.773 145 S HN 0.236 nan 8.310 nan 0.000 0.507 146 R N -0.773 119.763 120.500 0.061 0.000 2.103 146 R HA 0.333 4.674 4.340 0.001 0.000 0.212 146 R C 2.008 178.346 176.300 0.062 0.000 1.107 146 R CA 0.824 56.953 56.100 0.049 0.000 1.025 146 R CB -0.527 29.799 30.300 0.044 0.000 0.929 146 R HN 0.442 nan 8.270 nan 0.000 0.456 147 F N 1.676 121.605 119.950 -0.035 0.000 2.075 147 F HA -0.179 4.349 4.527 0.001 0.000 0.297 147 F C 1.967 177.777 175.800 0.017 0.000 1.113 147 F CA 1.754 59.729 58.000 -0.042 0.000 1.218 147 F CB -0.336 38.608 39.000 -0.093 0.000 0.984 147 F HN -0.127 nan 8.300 nan 0.000 0.472 148 T N 1.556 116.164 114.554 0.089 0.000 2.708 148 T HA -0.092 4.259 4.350 0.001 0.000 0.266 148 T C -0.523 174.159 174.700 -0.030 0.000 1.037 148 T CA 1.843 63.965 62.100 0.036 0.000 1.146 148 T CB -1.353 67.589 68.868 0.123 0.000 0.865 148 T HN 0.188 nan 8.240 nan 0.000 0.435 149 P HA -0.040 nan 4.420 nan 0.000 0.215 149 P C 1.651 178.896 177.300 -0.092 0.000 1.153 149 P CA 0.637 63.711 63.100 -0.043 0.000 0.853 149 P CB -0.229 31.453 31.700 -0.030 0.000 0.788 150 V N -0.870 118.960 119.914 -0.141 0.000 2.295 150 V HA -0.241 3.880 4.120 0.001 0.000 0.246 150 V C 2.199 178.154 176.094 -0.232 0.000 1.049 150 V CA 1.763 63.956 62.300 -0.178 0.000 1.024 150 V CB -1.409 30.308 31.823 -0.177 0.000 0.648 150 V HN 0.013 nan 8.190 nan 0.000 0.447 151 F N 1.075 120.707 119.950 -0.529 0.000 2.154 151 F HA -0.259 4.269 4.527 0.001 0.000 0.301 151 F C 2.399 178.054 175.800 -0.242 0.000 1.087 151 F CA 2.006 59.716 58.000 -0.484 0.000 1.274 151 F CB -0.177 38.382 39.000 -0.735 0.000 1.009 151 F HN 0.194 nan 8.300 nan 0.000 0.485 152 Q N 0.146 119.849 119.800 -0.161 0.000 2.451 152 Q HA 0.032 4.373 4.340 0.001 0.000 0.206 152 Q C 0.841 176.728 176.000 -0.188 0.000 0.947 152 Q CA 0.461 56.162 55.803 -0.170 0.000 0.937 152 Q CB -0.126 28.603 28.738 -0.015 0.000 1.025 152 Q HN 0.423 nan 8.270 nan 0.000 0.511 153 S N 0.294 115.882 115.700 -0.187 0.000 2.576 153 S HA 0.032 4.503 4.470 0.001 0.000 0.276 153 S C 0.436 174.939 174.600 -0.161 0.000 1.339 153 S CA -0.695 57.418 58.200 -0.145 0.000 1.039 153 S CB 1.095 64.221 63.200 -0.124 0.000 0.902 153 S HN 0.006 nan 8.310 nan 0.000 0.516 154 D N 1.162 121.488 120.400 -0.123 0.000 2.149 154 D HA -0.149 4.491 4.640 0.001 0.000 0.198 154 D C 1.728 177.953 176.300 -0.125 0.000 0.990 154 D CA 1.587 55.516 54.000 -0.119 0.000 0.839 154 D CB -0.308 40.439 40.800 -0.089 0.000 0.948 154 D HN 0.900 nan 8.370 nan 0.000 0.460 155 E N 0.423 120.555 120.200 -0.112 0.000 2.058 155 E HA -0.217 4.134 4.350 0.001 0.000 0.194 155 E C 1.961 178.481 176.600 -0.133 0.000 0.997 155 E CA 1.294 57.630 56.400 -0.107 0.000 0.801 155 E CB -0.013 29.636 29.700 -0.085 0.000 0.746 155 E HN 0.188 nan 8.360 nan 0.000 0.450 156 A N 1.047 123.771 122.820 -0.161 0.000 1.930 156 A HA -0.184 4.137 4.320 0.001 0.000 0.217 156 A C 2.019 179.467 177.584 -0.227 0.000 1.175 156 A CA 1.595 53.519 52.037 -0.189 0.000 0.627 156 A CB -0.317 18.545 19.000 -0.230 0.000 0.815 156 A HN 0.168 nan 8.150 nan 0.000 0.443 157 K N -0.528 119.729 120.400 -0.238 0.000 2.026 157 K HA -0.181 4.140 4.320 0.001 0.000 0.208 157 K C 2.329 178.799 176.600 -0.217 0.000 1.048 157 K CA 1.788 57.932 56.287 -0.237 0.000 0.929 157 K CB -0.209 32.166 32.500 -0.208 0.000 0.713 157 K HN 0.611 nan 8.250 nan 0.000 0.439 158 Q N 0.223 119.916 119.800 -0.178 0.000 2.083 158 Q HA -0.054 4.287 4.340 0.001 0.000 0.198 158 Q C 2.136 178.025 176.000 -0.185 0.000 0.969 158 Q CA 1.014 56.721 55.803 -0.159 0.000 0.838 158 Q CB 0.027 28.694 28.738 -0.119 0.000 0.900 158 Q HN 0.222 nan 8.270 nan 0.000 0.436 159 R N -0.097 120.297 120.500 -0.177 0.000 2.091 159 R HA -0.106 4.235 4.340 0.001 0.000 0.238 159 R C 2.308 178.447 176.300 -0.268 0.000 1.136 159 R CA 1.706 57.698 56.100 -0.181 0.000 0.959 159 R CB -0.396 29.824 30.300 -0.132 0.000 0.856 159 R HN 0.222 nan 8.270 nan 0.000 0.437 160 T N 1.670 116.021 114.554 -0.339 0.000 2.708 160 T HA -0.130 4.221 4.350 0.001 0.000 0.266 160 T C 1.705 175.845 174.700 -0.935 0.000 1.037 160 T CA 1.127 62.886 62.100 -0.568 0.000 1.146 160 T CB -0.240 68.328 68.868 -0.500 0.000 0.865 160 T HN 0.078 nan 8.240 nan 0.000 0.435 161 L N 1.535 122.374 121.223 -0.639 0.000 2.046 161 L HA 0.110 4.451 4.340 0.001 0.000 0.208 161 L C 2.583 179.269 176.870 -0.308 0.000 1.077 161 L CA 1.828 56.388 54.840 -0.466 0.000 0.747 161 L CB -1.149 40.785 42.059 -0.209 0.000 0.896 161 L HN 0.225 nan 8.230 nan 0.000 0.432 162 A N -0.489 122.170 122.820 -0.268 0.000 1.933 162 A HA -0.082 4.239 4.320 0.001 0.000 0.218 162 A C 2.359 179.798 177.584 -0.242 0.000 1.175 162 A CA 1.565 53.478 52.037 -0.206 0.000 0.628 162 A CB -1.591 17.306 19.000 -0.172 0.000 0.814 162 A HN 0.533 nan 8.150 nan 0.000 0.444 163 G N -0.652 107.966 108.800 -0.304 0.000 2.459 163 G HA2 -0.205 3.755 3.960 0.001 0.000 0.217 163 G HA3 -0.205 3.755 3.960 0.001 0.000 0.217 163 G C 1.305 176.124 174.900 -0.134 0.000 1.183 163 G CA 1.253 46.180 45.100 -0.288 0.000 0.776 163 G HN 0.388 nan 8.290 nan 0.000 0.552 164 F N 1.175 121.030 119.950 -0.159 0.000 2.126 164 F HA -0.068 4.460 4.527 0.002 0.000 0.299 164 F C 3.012 178.726 175.800 -0.142 0.000 1.096 164 F CA 1.125 59.047 58.000 -0.130 0.000 1.255 164 F CB -1.160 37.781 39.000 -0.097 0.000 0.997 164 F HN 0.246 nan 8.300 nan 0.000 0.479 165 Q N -0.432 119.390 119.800 0.037 0.000 2.124 165 Q HA -0.181 4.160 4.340 0.001 0.000 0.202 165 Q C 2.405 178.319 176.000 -0.144 0.000 0.977 165 Q CA 1.319 57.098 55.803 -0.041 0.000 0.850 165 Q CB -0.266 28.437 28.738 -0.058 0.000 0.901 165 Q HN 0.334 nan 8.270 nan 0.000 0.429 166 R N 0.117 120.449 120.500 -0.280 0.000 2.092 166 R HA -0.111 4.230 4.340 0.001 0.000 0.231 166 R C 2.143 178.021 176.300 -0.704 0.000 1.119 166 R CA 0.915 56.679 56.100 -0.560 0.000 0.970 166 R CB -0.031 29.798 30.300 -0.784 0.000 0.864 166 R HN 0.102 nan 8.270 nan 0.000 0.440 167 V N 0.853 120.507 119.914 -0.434 0.000 2.295 167 V HA -0.261 3.860 4.120 0.001 0.000 0.246 167 V C 2.434 178.517 176.094 -0.019 0.000 1.049 167 V CA 2.004 64.189 62.300 -0.192 0.000 1.024 167 V CB -0.682 31.162 31.823 0.034 0.000 0.648 167 V HN 0.504 nan 8.190 nan 0.000 0.447 168 A N -0.721 122.094 122.820 -0.009 0.000 1.902 168 A HA -0.305 4.016 4.320 0.001 0.000 0.217 168 A C 2.283 179.891 177.584 0.041 0.000 1.181 168 A CA 2.083 54.142 52.037 0.037 0.000 0.623 168 A CB -0.604 18.411 19.000 0.024 0.000 0.818 168 A HN 0.592 nan 8.150 nan 0.000 0.443 169 Q N -1.401 118.395 119.800 -0.006 0.000 2.124 169 Q HA -0.202 4.139 4.340 0.001 0.000 0.202 169 Q C 1.396 177.526 176.000 0.216 0.000 0.977 169 Q CA 1.673 57.510 55.803 0.057 0.000 0.850 169 Q CB -0.225 28.515 28.738 0.003 0.000 0.901 169 Q HN 0.799 nan 8.270 nan 0.000 0.429 170 W N 0.165 121.449 121.300 -0.027 0.000 2.961 170 W HA 0.236 4.897 4.660 0.001 0.000 0.240 170 W C 1.233 177.731 176.519 -0.036 0.000 1.305 170 W CA 0.893 58.214 57.345 -0.040 0.000 1.465 170 W CB -0.661 28.764 29.460 -0.059 0.000 1.135 170 W HN 0.456 nan 8.180 nan 0.000 0.688 171 G N 0.872 109.781 108.800 0.182 0.000 2.198 171 G HA2 -0.291 3.670 3.960 0.001 0.000 0.260 171 G HA3 -0.291 3.670 3.960 0.001 0.000 0.260 171 G C 0.121 175.057 174.900 0.059 0.000 1.025 171 G CA -0.280 44.878 45.100 0.096 0.000 0.769 171 G HN 0.049 nan 8.290 nan 0.000 0.507 172 I N 1.722 122.332 120.570 0.066 0.000 2.517 172 I HA 0.185 4.356 4.170 0.001 0.000 0.285 172 I C 1.596 177.631 176.117 -0.136 0.000 1.106 172 I CA 1.088 62.337 61.300 -0.085 0.000 1.402 172 I CB 0.781 38.687 38.000 -0.157 0.000 1.399 172 I HN 0.364 nan 8.210 nan 0.000 0.535 173 S N 3.651 119.239 115.700 -0.188 0.000 2.512 173 S HA 0.314 4.785 4.470 0.001 0.000 0.216 173 S C 0.683 175.223 174.600 -0.100 0.000 1.006 173 S CA -0.019 58.139 58.200 -0.069 0.000 0.915 173 S CB 0.726 63.910 63.200 -0.027 0.000 0.824 173 S HN 0.725 nan 8.310 nan 0.000 0.497 174 G N 0.181 108.754 108.800 -0.378 0.000 2.659 174 G HA2 0.674 4.635 3.960 0.001 0.000 0.296 174 G HA3 0.674 4.635 3.960 0.001 0.000 0.296 174 G C -1.629 172.887 174.900 -0.640 0.000 1.369 174 G CA -0.847 44.099 45.100 -0.256 0.000 0.937 174 G HN 0.205 nan 8.290 nan 0.000 0.485 175 F N 0.836 120.794 119.950 0.014 0.000 2.588 175 F HA 0.550 5.078 4.527 0.001 0.000 0.310 175 F C -1.967 173.866 175.800 0.055 0.000 1.082 175 F CA -1.886 56.131 58.000 0.029 0.000 0.929 175 F CB 2.843 41.880 39.000 0.062 0.000 1.254 175 F HN 0.235 nan 8.300 nan 0.000 0.455 176 P HA 0.378 nan 4.420 nan 0.000 0.272 176 P C -1.254 175.989 177.300 -0.094 0.000 1.223 176 P CA -0.167 62.986 63.100 0.090 0.000 0.784 176 P CB 1.261 32.985 31.700 0.041 0.000 0.923 177 A N 2.275 125.062 122.820 -0.056 0.000 2.454 177 A HA 0.773 5.094 4.320 0.001 0.000 0.302 177 A C -1.147 176.495 177.584 0.098 0.000 1.079 177 A CA -0.822 51.165 52.037 -0.083 0.000 0.731 177 A CB 1.211 20.087 19.000 -0.207 0.000 1.299 177 A HN 0.490 nan 8.150 nan 0.000 0.413 178 L N 1.342 122.617 121.223 0.087 0.000 2.385 178 L HA 0.658 4.999 4.340 0.001 0.000 0.273 178 L C -1.248 175.679 176.870 0.096 0.000 0.990 178 L CA -0.836 54.102 54.840 0.164 0.000 0.821 178 L CB 2.176 44.317 42.059 0.136 0.000 1.279 178 L HN 0.463 nan 8.230 nan 0.000 0.412 179 V N 3.656 123.664 119.914 0.157 0.000 2.577 179 V HA 0.393 4.514 4.120 0.001 0.000 0.303 179 V C -0.254 175.866 176.094 0.043 0.000 1.042 179 V CA -0.692 61.653 62.300 0.076 0.000 0.872 179 V CB 2.555 34.435 31.823 0.095 0.000 0.998 179 V HN 0.380 nan 8.190 nan 0.000 0.423 180 V N 3.983 123.802 119.914 -0.159 0.000 2.432 180 V HA 0.397 4.518 4.120 0.001 0.000 0.275 180 V C 0.108 176.151 176.094 -0.086 0.000 1.043 180 V CA -0.311 61.798 62.300 -0.319 0.000 0.925 180 V CB 1.452 32.648 31.823 -1.045 0.000 0.985 180 V HN 0.958 nan 8.190 nan 0.000 0.466 181 E N 3.212 123.418 120.200 0.009 0.000 2.155 181 E HA 0.521 4.872 4.350 0.001 0.000 0.264 181 E C -0.934 175.742 176.600 0.125 0.000 0.886 181 E CA -0.245 56.227 56.400 0.120 0.000 0.752 181 E CB 1.432 31.341 29.700 0.347 0.000 1.133 181 E HN 0.633 nan 8.360 nan 0.000 0.414 182 S N 3.640 119.469 115.700 0.214 0.000 2.774 182 S HA 0.612 5.083 4.470 0.001 0.000 0.297 182 S C 0.397 175.131 174.600 0.223 0.000 1.143 182 S CA 0.357 58.714 58.200 0.261 0.000 1.090 182 S CB 0.640 64.112 63.200 0.453 0.000 1.019 182 S HN 0.983 nan 8.310 nan 0.000 0.482 183 G N 4.255 113.156 108.800 0.169 0.000 2.596 183 G HA2 -0.326 3.634 3.960 0.001 0.000 0.304 183 G HA3 -0.326 3.634 3.960 0.001 0.000 0.304 183 G C 0.934 175.903 174.900 0.115 0.000 1.189 183 G CA 0.728 45.908 45.100 0.135 0.000 0.986 183 G HN 0.850 nan 8.290 nan 0.000 0.548 184 T N 1.966 116.575 114.554 0.092 0.000 3.088 184 T HA 0.211 4.562 4.350 0.001 0.000 0.259 184 T C 0.396 175.100 174.700 0.007 0.000 1.122 184 T CA 1.332 63.465 62.100 0.056 0.000 1.095 184 T CB -0.227 68.669 68.868 0.046 0.000 0.930 184 T HN 0.479 nan 8.240 nan 0.000 0.508 185 D N 1.428 121.834 120.400 0.011 0.000 2.181 185 D HA 0.433 5.074 4.640 0.001 0.000 0.248 185 D C -0.014 176.143 176.300 -0.238 0.000 1.020 185 D CA -0.336 53.578 54.000 -0.144 0.000 0.891 185 D CB 1.630 42.373 40.800 -0.094 0.000 1.187 185 D HN 0.149 nan 8.370 nan 0.000 0.443 186 R N 1.117 121.312 120.500 -0.509 0.000 2.686 186 R HA 0.500 4.841 4.340 0.001 0.000 0.286 186 R C -1.144 174.755 176.300 -0.669 0.000 0.969 186 R CA -0.807 54.989 56.100 -0.507 0.000 0.898 186 R CB 1.722 31.618 30.300 -0.673 0.000 1.183 186 R HN 0.400 nan 8.270 nan 0.000 0.456 187 Y N 1.722 121.897 120.300 -0.209 0.000 2.346 187 Y HA 0.287 4.838 4.550 0.001 0.000 0.332 187 Y C -0.545 175.255 175.900 -0.167 0.000 0.985 187 Y CA -1.043 56.978 58.100 -0.132 0.000 1.112 187 Y CB 1.656 40.079 38.460 -0.061 0.000 1.170 187 Y HN 0.327 nan 8.280 nan 0.000 0.447 188 L N 4.754 125.981 121.223 0.006 0.000 2.361 188 L HA 0.261 4.602 4.340 0.001 0.000 0.278 188 L C 0.160 177.035 176.870 0.009 0.000 1.113 188 L CA 0.407 55.235 54.840 -0.020 0.000 0.849 188 L CB 0.112 42.150 42.059 -0.034 0.000 1.155 188 L HN 0.701 nan 8.230 nan 0.000 0.452 189 I N 2.403 122.963 120.570 -0.017 0.000 2.385 189 I HA 0.108 4.279 4.170 0.001 0.000 0.244 189 I C 0.986 177.093 176.117 -0.017 0.000 1.089 189 I CA 0.803 62.092 61.300 -0.018 0.000 1.410 189 I CB -0.675 37.292 38.000 -0.055 0.000 1.117 189 I HN 0.672 nan 8.210 nan 0.000 0.429 190 T N 0.287 114.823 114.554 -0.031 0.000 2.894 190 T HA 0.409 4.760 4.350 0.001 0.000 0.309 190 T C -0.363 174.278 174.700 -0.098 0.000 1.208 190 T CA -0.329 61.734 62.100 -0.062 0.000 1.016 190 T CB 1.557 70.382 68.868 -0.072 0.000 1.192 190 T HN 0.212 nan 8.240 nan 0.000 0.491 191 T N 0.141 114.619 114.554 -0.127 0.000 3.483 191 T HA 0.685 5.036 4.350 0.001 0.000 0.258 191 T C 0.387 174.973 174.700 -0.190 0.000 1.013 191 T CA 0.032 62.024 62.100 -0.180 0.000 1.078 191 T CB -0.182 68.580 68.868 -0.176 0.000 1.111 191 T HN 1.178 nan 8.240 nan 0.000 0.538 192 G N 0.581 109.263 108.800 -0.196 0.000 2.325 192 G HA2 0.354 4.315 3.960 0.001 0.000 0.297 192 G HA3 0.354 4.315 3.960 0.001 0.000 0.297 192 G C -1.637 173.125 174.900 -0.230 0.000 1.448 192 G CA -1.138 43.852 45.100 -0.182 0.000 0.838 192 G HN 0.365 nan 8.290 nan 0.000 0.579 193 Y N 1.397 121.513 120.300 -0.306 0.000 2.717 193 Y HA 0.521 5.071 4.550 0.001 0.000 0.330 193 Y C 0.750 176.597 175.900 -0.089 0.000 1.217 193 Y CA 0.641 58.634 58.100 -0.177 0.000 1.506 193 Y CB 0.396 38.829 38.460 -0.044 0.000 1.268 193 Y HN 0.551 nan 8.280 nan 0.000 0.561 194 R N 6.113 126.272 120.500 -0.568 0.000 2.740 194 R HA 0.395 4.736 4.340 0.001 0.000 0.273 194 R C -2.790 173.165 176.300 -0.575 0.000 0.998 194 R CA -2.176 53.653 56.100 -0.452 0.000 0.900 194 R CB 1.828 32.035 30.300 -0.155 0.000 1.223 194 R HN 0.438 nan 8.270 nan 0.000 0.466 195 P HA 0.036 nan 4.420 nan 0.000 0.270 195 P C 0.599 177.836 177.300 -0.104 0.000 1.223 195 P CA -0.288 62.711 63.100 -0.168 0.000 0.785 195 P CB 0.506 32.198 31.700 -0.013 0.000 0.923 196 I N 1.545 122.064 120.570 -0.086 0.000 2.335 196 I HA -0.271 3.900 4.170 0.001 0.000 0.251 196 I C 1.616 177.718 176.117 -0.024 0.000 1.129 196 I CA 1.913 63.170 61.300 -0.072 0.000 1.402 196 I CB -0.624 37.333 38.000 -0.072 0.000 1.069 196 I HN 0.326 nan 8.210 nan 0.000 0.424 197 E N 0.577 120.770 120.200 -0.012 0.000 2.077 197 E HA -0.138 4.213 4.350 0.001 0.000 0.193 197 E C 2.293 178.896 176.600 0.005 0.000 0.989 197 E CA 1.539 57.942 56.400 0.005 0.000 0.800 197 E CB -0.592 29.113 29.700 0.008 0.000 0.746 197 E HN 0.589 nan 8.360 nan 0.000 0.452 198 A N 0.792 123.608 122.820 -0.007 0.000 1.902 198 A HA -0.155 4.166 4.320 0.001 0.000 0.217 198 A C 2.046 179.628 177.584 -0.004 0.000 1.181 198 A CA 0.972 53.006 52.037 -0.006 0.000 0.623 198 A CB -0.489 18.500 19.000 -0.019 0.000 0.818 198 A HN 0.168 nan 8.150 nan 0.000 0.443 199 L N -0.369 120.848 121.223 -0.010 0.000 2.017 199 L HA -0.114 4.227 4.340 0.001 0.000 0.208 199 L C 2.594 179.444 176.870 -0.034 0.000 1.073 199 L CA 1.835 56.664 54.840 -0.018 0.000 0.745 199 L CB -1.293 40.757 42.059 -0.016 0.000 0.894 199 L HN 0.428 nan 8.230 nan 0.000 0.432 200 R N -0.794 119.714 120.500 0.013 0.000 2.096 200 R HA -0.241 4.099 4.340 0.001 0.000 0.240 200 R C 2.218 178.566 176.300 0.080 0.000 1.139 200 R CA 1.784 57.943 56.100 0.098 0.000 0.952 200 R CB -0.325 30.048 30.300 0.122 0.000 0.854 200 R HN 0.453 nan 8.270 nan 0.000 0.436 201 Q N 0.686 120.513 119.800 0.045 0.000 2.061 201 Q HA -0.191 4.150 4.340 0.001 0.000 0.204 201 Q C 2.124 178.148 176.000 0.040 0.000 0.984 201 Q CA 1.552 57.379 55.803 0.039 0.000 0.846 201 Q CB -0.046 28.707 28.738 0.025 0.000 0.902 201 Q HN 0.359 nan 8.270 nan 0.000 0.421 202 L N 0.159 121.398 121.223 0.026 0.000 2.017 202 L HA -0.221 4.120 4.340 0.001 0.000 0.208 202 L C 2.471 179.374 176.870 0.055 0.000 1.073 202 L CA 0.938 55.800 54.840 0.036 0.000 0.745 202 L CB -0.452 41.615 42.059 0.013 0.000 0.894 202 L HN 0.295 nan 8.230 nan 0.000 0.432 203 L N -0.579 120.633 121.223 -0.019 0.000 2.046 203 L HA -0.223 4.118 4.340 0.001 0.000 0.208 203 L C 2.293 179.230 176.870 0.111 0.000 1.077 203 L CA 1.059 55.867 54.840 -0.053 0.000 0.747 203 L CB -0.714 41.074 42.059 -0.451 0.000 0.896 203 L HN 0.261 nan 8.230 nan 0.000 0.432 204 D N -0.404 120.073 120.400 0.129 0.000 2.104 204 D HA -0.164 4.477 4.640 0.001 0.000 0.194 204 D C 2.205 178.555 176.300 0.083 0.000 0.994 204 D CA 1.786 55.868 54.000 0.136 0.000 0.830 204 D CB -0.289 40.572 40.800 0.102 0.000 0.959 204 D HN 0.243 nan 8.370 nan 0.000 0.452 205 T N -0.306 114.293 114.554 0.076 0.000 2.777 205 T HA -0.153 4.198 4.350 0.001 0.000 0.266 205 T C 1.580 176.308 174.700 0.047 0.000 1.040 205 T CA 0.963 63.088 62.100 0.041 0.000 1.141 205 T CB -0.391 68.503 68.868 0.043 0.000 0.868 205 T HN 0.302 nan 8.240 nan 0.000 0.444 206 W N 1.702 122.992 121.300 -0.017 0.000 2.333 206 W HA -0.116 4.545 4.660 0.001 0.000 0.316 206 W C 1.786 178.318 176.519 0.021 0.000 1.215 206 W CA 1.122 58.462 57.345 -0.008 0.000 1.278 206 W CB -0.553 28.836 29.460 -0.119 0.000 1.154 206 W HN 0.156 nan 8.180 nan 0.000 0.486 207 L N 0.202 121.562 121.223 0.229 0.000 2.083 207 L HA -0.272 4.069 4.340 0.001 0.000 0.209 207 L C 2.741 179.530 176.870 -0.135 0.000 1.083 207 L CA 1.912 56.794 54.840 0.071 0.000 0.752 207 L CB -1.116 41.037 42.059 0.157 0.000 0.899 207 L HN 0.192 nan 8.230 nan 0.000 0.433 208 Q N 0.091 119.820 119.800 -0.118 0.000 2.079 208 Q HA -0.252 4.089 4.340 0.001 0.000 0.200 208 Q C 2.131 177.986 176.000 -0.242 0.000 0.974 208 Q CA 1.650 57.364 55.803 -0.149 0.000 0.840 208 Q CB 0.015 28.692 28.738 -0.102 0.000 0.898 208 Q HN 0.574 nan 8.270 nan 0.000 0.430 209 Q N -0.968 118.630 119.800 -0.336 0.000 2.311 209 Q HA -0.025 4.316 4.340 0.001 0.000 0.203 209 Q C -0.048 175.433 176.000 -0.865 0.000 0.954 209 Q CA 0.507 55.993 55.803 -0.528 0.000 0.885 209 Q CB 0.430 28.850 28.738 -0.529 0.000 0.963 209 Q HN 0.412 nan 8.270 nan 0.000 0.471 210 H N -0.251 118.390 119.070 -0.716 0.000 2.645 210 H HA 0.501 5.057 4.556 0.001 0.000 0.257 210 H C 0.054 175.064 175.328 -0.531 0.000 1.269 210 H CA 0.244 55.794 56.048 -0.831 0.000 1.409 210 H CB 0.705 29.405 29.762 -1.770 0.000 1.434 210 H HN 0.289 nan 8.280 nan 0.000 0.505 211 G N 0.000 108.655 108.800 -0.241 0.000 5.446 211 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 211 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 211 G CA 0.000 45.026 45.100 -0.123 0.000 0.502 211 G HN 0.000 nan 8.290 nan 0.000 0.925