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 2ib5_1_C DATA FIRST_RESID 5 DATA SEQUENCE ISDNVRIKLY XEGTVNNHHF XCEAEGEGKP YEGTQXENIK VTKGGPLPFS DATA SEQUENCE FDILTPNCXX XSVAITKYTS GIPDYFKQSF PEGFTWERTT IYEDGAYLTT DATA SEQUENCE QQETKLDGNC LVYNIKILGC NFPPNGPVXQ KKTQGWEPCC EXRYTRDGVL DATA SEQUENCE CGQTLXALKC ADGNHLTCHL RTTYRSKKAA KALQXPPFHF SDHRPEIVKV DATA SEQUENCE SENGTLFEQH ESSVARYCQT CPSKLGHN 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 5 I HA 0.000 nan 4.170 nan 0.000 0.288 5 I C 0.000 176.215 176.117 0.163 0.000 1.063 5 I CA 0.000 61.318 61.300 0.030 0.000 1.566 5 I CB 0.000 37.955 38.000 -0.075 0.000 1.214 6 S N 3.481 119.229 115.700 0.081 0.000 2.584 6 S HA 0.086 4.556 4.470 0.001 0.000 0.270 6 S C 1.025 175.765 174.600 0.234 0.000 1.346 6 S CA 0.445 58.720 58.200 0.125 0.000 1.018 6 S CB 0.678 63.905 63.200 0.044 0.000 0.899 6 S HN 0.768 nan 8.310 nan 0.000 0.542 7 D N 1.483 122.015 120.400 0.220 0.000 2.348 7 D HA -0.038 4.603 4.640 0.001 0.000 0.216 7 D C -0.447 175.950 176.300 0.162 0.000 0.970 7 D CA 0.498 54.662 54.000 0.274 0.000 0.889 7 D CB -0.484 40.393 40.800 0.128 0.000 0.912 7 D HN 0.418 nan 8.370 nan 0.000 0.524 8 N N -0.294 118.462 118.700 0.093 0.000 2.430 8 N HA 0.390 5.130 4.740 0.001 0.000 0.290 8 N C -0.952 174.570 175.510 0.019 0.000 1.063 8 N CA -0.751 52.329 53.050 0.051 0.000 0.883 8 N CB 2.853 41.361 38.487 0.036 0.000 1.465 8 N HN 0.030 nan 8.380 nan 0.000 0.493 9 V N -0.658 119.256 119.914 0.001 0.000 3.102 9 V HA 0.702 4.822 4.120 0.001 0.000 0.312 9 V C -0.316 175.751 176.094 -0.045 0.000 1.135 9 V CA -1.036 61.245 62.300 -0.033 0.000 1.022 9 V CB 2.101 33.888 31.823 -0.059 0.000 1.056 9 V HN 0.469 nan 8.190 nan 0.000 0.436 10 R N 1.037 121.496 120.500 -0.068 0.000 2.674 10 R HA 0.845 5.185 4.340 0.001 0.000 0.266 10 R C -1.017 175.206 176.300 -0.127 0.000 1.016 10 R CA -0.653 55.400 56.100 -0.080 0.000 1.062 10 R CB 1.833 32.090 30.300 -0.072 0.000 1.142 10 R HN 0.746 nan 8.270 nan 0.000 0.517 11 I N 0.701 121.181 120.570 -0.150 0.000 2.647 11 I HA 0.377 4.547 4.170 0.001 0.000 0.295 11 I C -0.646 175.325 176.117 -0.243 0.000 1.078 11 I CA -1.010 60.138 61.300 -0.253 0.000 1.048 11 I CB 2.080 39.941 38.000 -0.231 0.000 1.239 11 I HN 0.171 nan 8.210 nan 0.000 0.421 12 K N 6.735 126.943 120.400 -0.319 0.000 2.471 12 K HA 0.606 4.926 4.320 0.001 0.000 0.252 12 K C -1.934 174.459 176.600 -0.345 0.000 0.938 12 K CA -0.519 55.594 56.287 -0.290 0.000 0.796 12 K CB 2.344 34.723 32.500 -0.201 0.000 1.161 12 K HN 0.679 nan 8.250 nan 0.000 0.425 13 L N 4.212 125.217 121.223 -0.362 0.000 2.381 13 L HA 0.594 4.935 4.340 0.001 0.000 0.268 13 L C -1.504 175.142 176.870 -0.373 0.000 0.997 13 L CA -0.645 54.077 54.840 -0.196 0.000 0.818 13 L CB 1.316 43.401 42.059 0.044 0.000 1.310 13 L HN 0.626 nan 8.230 nan 0.000 0.416 17 G N 1.074 109.356 108.800 -0.863 0.000 2.608 17 G HA2 0.643 4.604 3.960 0.001 0.000 0.291 17 G HA3 0.643 4.604 3.960 0.001 0.000 0.291 17 G C -1.389 173.087 174.900 -0.707 0.000 1.425 17 G CA -0.427 44.214 45.100 -0.766 0.000 0.787 17 G HN 0.310 nan 8.290 nan 0.000 0.484 18 T N 0.073 114.541 114.554 -0.143 0.000 3.011 18 T HA 0.568 4.918 4.350 0.001 0.000 0.303 18 T C -1.004 173.821 174.700 0.208 0.000 0.997 18 T CA -0.322 61.846 62.100 0.114 0.000 1.007 18 T CB 1.661 70.592 68.868 0.105 0.000 1.017 18 T HN 0.562 nan 8.240 nan 0.000 0.443 19 V N 3.987 124.084 119.914 0.305 0.000 2.483 19 V HA 0.419 4.539 4.120 0.001 0.000 0.297 19 V C 0.102 176.256 176.094 0.100 0.000 1.027 19 V CA -1.058 61.296 62.300 0.089 0.000 0.855 19 V CB 1.482 33.095 31.823 -0.350 0.000 0.995 19 V HN 0.986 nan 8.190 nan 0.000 0.424 20 N N 4.152 122.924 118.700 0.120 0.000 2.727 20 N HA -0.248 4.493 4.740 0.001 0.000 0.249 20 N C 0.821 176.429 175.510 0.163 0.000 1.048 20 N CA 1.310 54.444 53.050 0.140 0.000 0.714 20 N CB -1.242 37.311 38.487 0.110 0.000 0.959 20 N HN 1.018 nan 8.380 nan 0.000 0.544 21 N N -1.642 117.153 118.700 0.158 0.000 2.878 21 N HA -0.303 4.438 4.740 0.001 0.000 0.247 21 N C -1.003 174.626 175.510 0.199 0.000 1.021 21 N CA 0.762 53.900 53.050 0.146 0.000 0.873 21 N CB -0.724 37.831 38.487 0.113 0.000 1.128 21 N HN 0.618 nan 8.380 nan 0.000 0.571 22 H N 0.630 119.829 119.070 0.215 0.000 2.541 22 H HA 0.185 4.742 4.556 0.001 0.000 0.316 22 H C -0.815 174.754 175.328 0.402 0.000 1.043 22 H CA -0.133 56.090 56.048 0.292 0.000 1.232 22 H CB 0.642 30.605 29.762 0.335 0.000 1.406 22 H HN 0.284 nan 8.280 nan 0.000 0.469 23 H N 5.847 124.791 119.070 -0.211 0.000 2.525 23 H HA 0.345 4.901 4.556 0.001 0.000 0.339 23 H C -0.961 174.387 175.328 0.033 0.000 1.109 23 H CA -0.087 55.900 56.048 -0.101 0.000 1.352 23 H CB 0.147 29.825 29.762 -0.140 0.000 1.461 23 H HN 0.530 nan 8.280 nan 0.000 0.533 27 E N 0.271 120.535 120.200 0.106 0.000 2.356 27 E HA 0.767 5.117 4.350 0.001 0.000 0.275 27 E C -0.891 175.699 176.600 -0.017 0.000 0.904 27 E CA -0.449 55.943 56.400 -0.012 0.000 0.757 27 E CB 2.486 32.168 29.700 -0.030 0.000 1.232 27 E HN 0.978 nan 8.360 nan 0.000 0.442 28 A N 2.160 124.921 122.820 -0.098 0.000 2.587 28 A HA 0.635 4.955 4.320 0.001 0.000 0.293 28 A C -1.394 176.123 177.584 -0.111 0.000 1.087 28 A CA -0.777 51.231 52.037 -0.049 0.000 0.692 28 A CB 1.765 20.785 19.000 0.032 0.000 1.291 28 A HN 0.441 nan 8.150 nan 0.000 0.407 29 E N 0.130 120.287 120.200 -0.072 0.000 2.222 29 E HA 0.669 5.019 4.350 0.001 0.000 0.267 29 E C -0.114 176.449 176.600 -0.063 0.000 0.884 29 E CA -0.312 56.037 56.400 -0.085 0.000 0.764 29 E CB 2.218 31.879 29.700 -0.065 0.000 1.169 29 E HN 1.076 nan 8.360 nan 0.000 0.413 30 G N 1.196 109.949 108.800 -0.078 0.000 2.782 30 G HA2 0.653 4.614 3.960 0.001 0.000 0.304 30 G HA3 0.653 4.614 3.960 0.001 0.000 0.304 30 G C -1.249 173.611 174.900 -0.068 0.000 1.315 30 G CA -0.674 44.387 45.100 -0.065 0.000 0.791 30 G HN 0.470 nan 8.290 nan 0.000 0.519 31 E N -1.803 118.362 120.200 -0.059 0.000 2.416 31 E HA 0.646 4.997 4.350 0.001 0.000 0.280 31 E C -0.674 175.909 176.600 -0.029 0.000 1.055 31 E CA -0.875 55.498 56.400 -0.044 0.000 0.825 31 E CB 1.680 31.359 29.700 -0.034 0.000 1.312 31 E HN 1.542 nan 8.360 nan 0.000 0.452 32 G N 0.562 109.357 108.800 -0.009 0.000 2.559 32 G HA2 0.471 4.432 3.960 0.001 0.000 0.291 32 G HA3 0.471 4.432 3.960 0.001 0.000 0.291 32 G C -1.731 173.187 174.900 0.030 0.000 1.424 32 G CA -0.998 44.110 45.100 0.013 0.000 0.786 32 G HN 0.306 nan 8.290 nan 0.000 0.485 33 K N 1.582 122.011 120.400 0.048 0.000 2.530 33 K HA 0.312 4.632 4.320 0.001 0.000 0.230 33 K C -2.016 174.626 176.600 0.070 0.000 1.002 33 K CA -1.699 54.635 56.287 0.078 0.000 1.014 33 K CB 2.885 35.438 32.500 0.089 0.000 1.286 33 K HN 0.072 nan 8.250 nan 0.000 0.480 34 P HA -0.219 nan 4.420 nan 0.000 0.218 34 P C 0.454 177.647 177.300 -0.179 0.000 1.154 34 P CA 1.539 64.567 63.100 -0.120 0.000 0.872 34 P CB 0.075 31.611 31.700 -0.274 0.000 0.790 35 Y N -0.972 119.379 120.300 0.086 0.000 2.475 35 Y HA -0.017 4.534 4.550 0.001 0.000 0.289 35 Y C 2.191 178.135 175.900 0.072 0.000 1.121 35 Y CA 0.605 58.756 58.100 0.086 0.000 1.257 35 Y CB -0.537 37.964 38.460 0.069 0.000 1.026 35 Y HN -0.026 nan 8.280 nan 0.000 0.555 36 E N -0.696 119.612 120.200 0.180 0.000 2.400 36 E HA 0.105 4.456 4.350 0.001 0.000 0.195 36 E C 1.824 178.473 176.600 0.080 0.000 1.012 36 E CA 0.790 57.261 56.400 0.119 0.000 0.875 36 E CB -0.027 29.735 29.700 0.102 0.000 0.859 36 E HN 0.448 nan 8.360 nan 0.000 0.498 37 G N 1.683 110.525 108.800 0.071 0.000 2.143 37 G HA2 -0.251 3.709 3.960 0.001 0.000 0.248 37 G HA3 -0.251 3.709 3.960 0.001 0.000 0.248 37 G C 0.314 175.247 174.900 0.056 0.000 0.991 37 G CA 0.862 45.994 45.100 0.053 0.000 0.689 37 G HN 0.236 nan 8.290 nan 0.000 0.522 38 T N 0.388 114.979 114.554 0.062 0.000 2.855 38 T HA 0.708 5.059 4.350 0.001 0.000 0.281 38 T C 0.080 174.812 174.700 0.054 0.000 1.007 38 T CA 0.269 62.409 62.100 0.067 0.000 1.009 38 T CB 1.896 70.809 68.868 0.075 0.000 0.983 38 T HN 0.875 nan 8.240 nan 0.000 0.455 42 N N 2.952 121.664 118.700 0.020 0.000 2.609 42 N HA 0.334 5.074 4.740 0.001 0.000 0.234 42 N C -0.986 174.554 175.510 0.050 0.000 1.001 42 N CA -0.259 52.809 53.050 0.030 0.000 0.926 42 N CB 0.500 38.989 38.487 0.003 0.000 1.130 42 N HN 0.324 nan 8.380 nan 0.000 0.510 43 I N 2.626 123.257 120.570 0.103 0.000 2.325 43 I HA 0.195 4.365 4.170 0.001 0.000 0.291 43 I C 0.366 176.563 176.117 0.132 0.000 1.019 43 I CA -0.381 61.009 61.300 0.150 0.000 1.302 43 I CB 0.959 39.128 38.000 0.282 0.000 1.401 43 I HN 0.183 nan 8.210 nan 0.000 0.485 44 K N 6.120 126.588 120.400 0.114 0.000 2.244 44 K HA 0.414 4.735 4.320 0.001 0.000 0.260 44 K C -1.077 175.611 176.600 0.147 0.000 0.951 44 K CA -0.703 55.638 56.287 0.091 0.000 0.826 44 K CB 1.966 34.491 32.500 0.042 0.000 1.108 44 K HN 0.312 nan 8.250 nan 0.000 0.433 45 V N 4.805 124.814 119.914 0.157 0.000 2.387 45 V HA 0.040 4.160 4.120 0.001 0.000 0.260 45 V C 1.592 177.761 176.094 0.125 0.000 1.054 45 V CA 0.072 62.482 62.300 0.184 0.000 0.967 45 V CB 0.452 32.382 31.823 0.179 0.000 1.036 45 V HN 0.919 nan 8.190 nan 0.000 0.481 46 T N 1.356 115.988 114.554 0.130 0.000 3.067 46 T HA 0.126 4.476 4.350 0.001 0.000 0.257 46 T C 0.540 175.294 174.700 0.089 0.000 1.105 46 T CA 0.236 62.394 62.100 0.095 0.000 1.104 46 T CB 0.291 69.215 68.868 0.094 0.000 0.925 46 T HN 0.508 nan 8.240 nan 0.000 0.498 47 K N -0.357 120.108 120.400 0.108 0.000 2.543 47 K HA 0.476 4.797 4.320 0.001 0.000 0.255 47 K C 0.232 176.915 176.600 0.138 0.000 0.934 47 K CA -0.123 56.220 56.287 0.093 0.000 0.810 47 K CB 1.298 33.831 32.500 0.054 0.000 1.315 47 K HN 0.194 nan 8.250 nan 0.000 0.433 48 G N 1.539 110.427 108.800 0.148 0.000 2.143 48 G HA2 -0.192 3.768 3.960 0.001 0.000 0.248 48 G HA3 -0.192 3.768 3.960 0.001 0.000 0.248 48 G C 0.114 175.172 174.900 0.262 0.000 0.991 48 G CA 0.044 45.304 45.100 0.267 0.000 0.689 48 G HN 0.887 nan 8.290 nan 0.000 0.522 49 G N -0.465 108.412 108.800 0.129 0.000 2.454 49 G HA2 0.747 4.708 3.960 0.001 0.000 0.329 49 G HA3 0.747 4.708 3.960 0.001 0.000 0.329 49 G C -2.113 172.798 174.900 0.018 0.000 1.177 49 G CA -1.121 44.006 45.100 0.045 0.000 0.951 49 G HN 0.194 nan 8.290 nan 0.000 0.485 50 P HA 0.201 nan 4.420 nan 0.000 0.268 50 P C 0.026 177.230 177.300 -0.161 0.000 1.205 50 P CA -0.287 62.775 63.100 -0.063 0.000 0.771 50 P CB 0.673 32.334 31.700 -0.065 0.000 0.858 51 L N 5.323 126.376 121.223 -0.284 0.000 2.485 51 L HA 0.100 4.440 4.340 0.001 0.000 0.275 51 L C -1.019 175.464 176.870 -0.645 0.000 1.207 51 L CA -1.165 53.273 54.840 -0.670 0.000 0.855 51 L CB 0.087 41.455 42.059 -1.152 0.000 1.114 51 L HN 0.384 nan 8.230 nan 0.000 0.485 52 P HA -0.012 nan 4.420 nan 0.000 0.253 52 P C -0.686 176.501 177.300 -0.187 0.000 1.281 52 P CA 0.505 63.389 63.100 -0.360 0.000 0.792 52 P CB -0.243 31.276 31.700 -0.301 0.000 1.193 53 F N -3.545 116.266 119.950 -0.232 0.000 2.685 53 F HA 0.616 5.144 4.527 0.000 0.000 0.315 53 F C -0.237 175.451 175.800 -0.187 0.000 1.126 53 F CA -2.017 55.848 58.000 -0.225 0.000 0.950 53 F CB 0.347 39.148 39.000 -0.331 0.000 1.360 53 F HN -0.403 nan 8.300 nan 0.000 0.469 54 S N 0.929 116.699 115.700 0.117 0.000 2.537 54 S HA 0.090 4.560 4.470 0.001 0.000 0.286 54 S C 0.600 175.250 174.600 0.084 0.000 1.299 54 S CA -0.367 57.865 58.200 0.053 0.000 1.067 54 S CB -0.191 63.012 63.200 0.005 0.000 0.864 54 S HN 0.664 nan 8.310 nan 0.000 0.494 55 F N 4.186 124.031 119.950 -0.176 0.000 2.451 55 F HA -0.037 4.490 4.527 0.000 0.000 0.299 55 F C 1.635 177.351 175.800 -0.141 0.000 1.101 55 F CA 1.306 59.107 58.000 -0.332 0.000 1.436 55 F CB -0.065 38.372 39.000 -0.939 0.000 1.074 55 F HN 0.652 nan 8.300 nan 0.000 0.553 56 D N 1.030 121.444 120.400 0.024 0.000 2.190 56 D HA -0.237 4.404 4.640 0.001 0.000 0.200 56 D C 2.293 178.771 176.300 0.297 0.000 0.992 56 D CA 1.973 56.041 54.000 0.113 0.000 0.854 56 D CB -0.518 40.207 40.800 -0.126 0.000 0.936 56 D HN 0.586 nan 8.370 nan 0.000 0.462 57 I N -2.286 118.368 120.570 0.139 0.000 3.001 57 I HA -0.084 4.086 4.170 0.001 0.000 0.268 57 I C 1.835 178.002 176.117 0.083 0.000 1.267 57 I CA 0.749 62.199 61.300 0.251 0.000 1.472 57 I CB -0.218 37.800 38.000 0.031 0.000 1.089 57 I HN -0.091 nan 8.210 nan 0.000 0.468 58 L N 0.344 121.440 121.223 -0.211 0.000 2.354 58 L HA 0.034 4.374 4.340 0.001 0.000 0.212 58 L C 2.513 179.216 176.870 -0.279 0.000 1.091 58 L CA 0.503 55.139 54.840 -0.341 0.000 0.828 58 L CB -0.736 40.860 42.059 -0.772 0.000 0.973 58 L HN 0.177 nan 8.230 nan 0.000 0.461 59 T N 1.479 115.886 114.554 -0.245 0.000 2.592 59 T HA -0.149 4.202 4.350 0.001 0.000 0.267 59 T C -0.579 174.113 174.700 -0.013 0.000 1.060 59 T CA 2.124 64.221 62.100 -0.004 0.000 1.167 59 T CB -1.170 67.839 68.868 0.236 0.000 0.863 59 T HN 0.282 nan 8.240 nan 0.000 0.431 60 P HA 0.021 nan 4.420 nan 0.000 0.239 60 P C 0.603 177.861 177.300 -0.070 0.000 1.184 60 P CA 0.824 63.806 63.100 -0.196 0.000 0.760 60 P CB -0.083 31.369 31.700 -0.413 0.000 0.884 61 N N -1.077 117.654 118.700 0.051 0.000 2.299 61 N HA 0.030 4.770 4.740 0.001 0.000 0.187 61 N C 0.756 176.401 175.510 0.225 0.000 1.099 61 N CA 0.098 53.285 53.050 0.228 0.000 0.867 61 N CB 0.041 38.642 38.487 0.189 0.000 0.974 61 N HN 0.201 nan 8.380 nan 0.000 0.477 67 V N 0.149 119.908 119.914 -0.259 0.000 3.383 67 V HA 0.276 4.396 4.120 0.001 0.000 0.272 67 V C 2.085 177.903 176.094 -0.461 0.000 1.181 67 V CA 1.604 63.564 62.300 -0.567 0.000 1.171 67 V CB -0.969 30.063 31.823 -1.319 0.000 0.800 67 V HN 0.695 nan 8.190 nan 0.000 0.515 68 A N 0.395 123.234 122.820 0.032 0.000 2.119 68 A HA 0.362 4.683 4.320 0.001 0.000 0.216 68 A C 1.198 178.864 177.584 0.137 0.000 1.152 68 A CA 0.493 52.685 52.037 0.259 0.000 0.708 68 A CB -0.400 19.000 19.000 0.665 0.000 0.805 68 A HN 0.601 nan 8.150 nan 0.000 0.460 69 I N 1.367 121.989 120.570 0.087 0.000 2.310 69 I HA 0.309 4.480 4.170 0.001 0.000 0.287 69 I C -0.732 175.415 176.117 0.049 0.000 1.073 69 I CA 0.160 61.494 61.300 0.056 0.000 1.216 69 I CB 0.918 38.963 38.000 0.076 0.000 1.415 69 I HN -0.052 nan 8.210 nan 0.000 0.480 70 T N 4.407 119.003 114.554 0.070 0.000 3.159 70 T HA 0.140 4.490 4.350 0.001 0.000 0.343 70 T C -0.623 174.145 174.700 0.114 0.000 1.364 70 T CA -0.890 61.260 62.100 0.084 0.000 1.102 70 T CB 2.118 71.062 68.868 0.127 0.000 1.263 70 T HN 0.420 nan 8.240 nan 0.000 0.477 71 K N 2.737 123.159 120.400 0.037 0.000 2.262 71 K HA 0.280 4.601 4.320 0.001 0.000 0.288 71 K C -1.200 175.406 176.600 0.010 0.000 1.090 71 K CA -0.282 56.042 56.287 0.061 0.000 0.918 71 K CB 0.129 32.647 32.500 0.030 0.000 1.139 71 K HN 0.574 nan 8.250 nan 0.000 0.462 72 Y N 3.432 123.740 120.300 0.013 0.000 2.404 72 Y HA 0.056 4.606 4.550 0.001 0.000 0.344 72 Y C 0.894 176.781 175.900 -0.022 0.000 0.970 72 Y CA 0.005 58.089 58.100 -0.026 0.000 1.180 72 Y CB 1.023 39.471 38.460 -0.021 0.000 1.138 72 Y HN 0.654 nan 8.280 nan 0.000 0.510 73 T N -1.043 113.500 114.554 -0.018 0.000 2.880 73 T HA 0.303 4.653 4.350 0.001 0.000 0.279 73 T C 0.697 175.390 174.700 -0.013 0.000 0.990 73 T CA -0.249 61.850 62.100 -0.001 0.000 0.938 73 T CB 1.080 69.932 68.868 -0.026 0.000 1.206 73 T HN 0.594 nan 8.240 nan 0.000 0.573 74 S N -0.459 115.263 115.700 0.036 0.000 3.533 74 S HA -0.140 4.330 4.470 0.001 0.000 0.347 74 S C 1.359 176.030 174.600 0.117 0.000 1.101 74 S CA 1.375 59.635 58.200 0.099 0.000 1.009 74 S CB -2.093 61.206 63.200 0.166 0.000 0.916 74 S HN 2.262 nan 8.310 nan 0.000 0.496 75 G N -0.097 108.751 108.800 0.079 0.000 2.166 75 G HA2 -0.332 3.628 3.960 0.001 0.000 0.260 75 G HA3 -0.332 3.628 3.960 0.001 0.000 0.260 75 G C 0.086 175.019 174.900 0.055 0.000 0.986 75 G CA 0.398 45.543 45.100 0.076 0.000 0.683 75 G HN 0.792 nan 8.290 nan 0.000 0.527 76 I N 2.850 123.422 120.570 0.005 0.000 2.517 76 I HA 0.170 4.340 4.170 0.001 0.000 0.285 76 I C -1.164 174.911 176.117 -0.069 0.000 1.106 76 I CA -1.717 59.534 61.300 -0.082 0.000 1.402 76 I CB 0.568 38.384 38.000 -0.308 0.000 1.399 76 I HN -0.033 nan 8.210 nan 0.000 0.535 77 P HA -0.079 nan 4.420 nan 0.000 0.262 77 P C -0.685 176.414 177.300 -0.335 0.000 1.182 77 P CA 0.032 63.043 63.100 -0.148 0.000 0.761 77 P CB 0.593 32.237 31.700 -0.093 0.000 0.795 78 D N 2.557 122.709 120.400 -0.414 0.000 2.441 78 D HA 0.013 4.654 4.640 0.001 0.000 0.221 78 D C 0.964 176.966 176.300 -0.497 0.000 1.156 78 D CA -0.574 52.988 54.000 -0.730 0.000 0.896 78 D CB -0.186 40.297 40.800 -0.529 0.000 1.028 78 D HN 0.339 nan 8.370 nan 0.000 0.509 79 Y N 3.482 123.332 120.300 -0.749 0.000 2.193 79 Y HA -0.294 4.256 4.550 0.000 0.000 0.285 79 Y C 1.205 176.555 175.900 -0.916 0.000 1.166 79 Y CA 1.738 59.345 58.100 -0.822 0.000 1.181 79 Y CB 0.004 37.828 38.460 -1.060 0.000 0.976 79 Y HN 0.356 nan 8.280 nan 0.000 0.520 80 F N 0.026 119.674 119.950 -0.503 0.000 2.128 80 F HA -0.105 4.422 4.527 0.000 0.000 0.295 80 F C 2.260 177.792 175.800 -0.446 0.000 1.100 80 F CA 1.402 59.008 58.000 -0.656 0.000 1.260 80 F CB -0.473 38.186 39.000 -0.569 0.000 1.009 80 F HN -0.214 nan 8.300 nan 0.000 0.476 81 K N 0.190 120.553 120.400 -0.063 0.000 2.211 81 K HA -0.142 4.178 4.320 0.001 0.000 0.203 81 K C 1.918 178.511 176.600 -0.011 0.000 1.050 81 K CA 1.020 57.363 56.287 0.094 0.000 0.945 81 K CB -0.298 32.251 32.500 0.082 0.000 0.732 81 K HN 0.395 nan 8.250 nan 0.000 0.451 82 Q N 0.155 119.851 119.800 -0.173 0.000 2.291 82 Q HA -0.052 4.289 4.340 0.001 0.000 0.205 82 Q C 1.787 177.653 176.000 -0.223 0.000 0.970 82 Q CA 0.961 56.665 55.803 -0.165 0.000 0.876 82 Q CB 0.126 28.733 28.738 -0.217 0.000 0.935 82 Q HN 0.160 nan 8.270 nan 0.000 0.455 83 S N 0.102 115.563 115.700 -0.399 0.000 2.481 83 S HA -0.005 4.466 4.470 0.001 0.000 0.231 83 S C 0.272 174.687 174.600 -0.308 0.000 0.996 83 S CA 0.426 58.382 58.200 -0.405 0.000 0.942 83 S CB -0.027 62.901 63.200 -0.452 0.000 0.768 83 S HN 0.191 nan 8.310 nan 0.000 0.520 84 F N 2.064 122.052 119.950 0.062 0.000 2.382 84 F HA 0.247 4.775 4.527 0.000 0.000 0.331 84 F C -0.912 174.907 175.800 0.031 0.000 1.121 84 F CA -2.213 55.824 58.000 0.062 0.000 1.183 84 F CB 0.465 39.511 39.000 0.077 0.000 1.207 84 F HN -0.069 nan 8.300 nan 0.000 0.555 85 P HA -0.064 nan 4.420 nan 0.000 0.231 85 P C 0.617 178.052 177.300 0.225 0.000 1.168 85 P CA 1.014 64.269 63.100 0.260 0.000 0.779 85 P CB 0.240 32.022 31.700 0.137 0.000 0.844 86 E N 0.546 120.820 120.200 0.124 0.000 2.097 86 E HA 0.069 4.419 4.350 0.001 0.000 0.196 86 E C 1.417 178.064 176.600 0.077 0.000 1.000 86 E CA 1.560 58.003 56.400 0.071 0.000 0.804 86 E CB -0.815 28.896 29.700 0.018 0.000 0.740 86 E HN 0.399 nan 8.360 nan 0.000 0.454 87 G N -0.812 108.020 108.800 0.052 0.000 2.610 87 G HA2 0.064 4.024 3.960 0.001 0.000 0.304 87 G HA3 0.064 4.024 3.960 0.001 0.000 0.304 87 G C -0.619 174.292 174.900 0.018 0.000 1.309 87 G CA -0.555 44.540 45.100 -0.008 0.000 0.906 87 G HN 0.431 nan 8.290 nan 0.000 0.521 88 F N -2.652 117.302 119.950 0.006 0.000 2.817 88 F HA 0.896 5.424 4.527 0.001 0.000 0.317 88 F C -0.082 175.802 175.800 0.139 0.000 1.168 88 F CA -0.223 57.804 58.000 0.045 0.000 0.911 88 F CB 1.215 40.235 39.000 0.033 0.000 1.337 88 F HN 1.471 nan 8.300 nan 0.000 0.464 89 T N -1.580 113.254 114.554 0.467 0.000 2.887 89 T HA 0.819 5.169 4.350 0.001 0.000 0.292 89 T C -1.664 173.360 174.700 0.540 0.000 1.087 89 T CA -0.611 61.666 62.100 0.296 0.000 1.009 89 T CB 2.517 71.445 68.868 0.100 0.000 1.203 89 T HN 1.441 nan 8.240 nan 0.000 0.518 90 W N 0.428 121.870 121.300 0.238 0.000 3.213 90 W HA 0.692 5.353 4.660 0.001 0.000 0.318 90 W C -1.518 175.009 176.519 0.013 0.000 1.248 90 W CA -0.948 56.480 57.345 0.138 0.000 1.187 90 W CB 0.911 30.494 29.460 0.205 0.000 1.403 90 W HN 1.061 nan 8.180 nan 0.000 0.556 91 E N 2.132 122.481 120.200 0.247 0.000 2.317 91 E HA 0.805 5.155 4.350 0.001 0.000 0.270 91 E C -1.398 175.300 176.600 0.163 0.000 0.885 91 E CA -1.124 55.339 56.400 0.105 0.000 0.760 91 E CB 3.697 33.411 29.700 0.023 0.000 1.227 91 E HN 0.558 nan 8.360 nan 0.000 0.434 92 R N 1.103 121.695 120.500 0.154 0.000 2.663 92 R HA 0.416 4.756 4.340 0.001 0.000 0.267 92 R C -1.661 174.687 176.300 0.079 0.000 1.038 92 R CA -0.405 55.761 56.100 0.110 0.000 0.886 92 R CB 2.633 33.056 30.300 0.206 0.000 1.249 92 R HN 0.661 nan 8.270 nan 0.000 0.463 93 T N 1.717 116.290 114.554 0.031 0.000 2.881 93 T HA 0.398 4.749 4.350 0.001 0.000 0.290 93 T C -1.152 173.551 174.700 0.004 0.000 1.000 93 T CA -0.365 61.766 62.100 0.053 0.000 0.978 93 T CB 1.813 70.719 68.868 0.062 0.000 0.997 93 T HN 0.479 nan 8.240 nan 0.000 0.443 94 T N 3.538 118.113 114.554 0.035 0.000 2.779 94 T HA 0.578 4.928 4.350 0.001 0.000 0.280 94 T C -0.341 174.289 174.700 -0.116 0.000 0.987 94 T CA -0.461 61.601 62.100 -0.063 0.000 0.966 94 T CB 0.350 69.205 68.868 -0.022 0.000 0.933 94 T HN 0.313 nan 8.240 nan 0.000 0.442 95 I N 3.750 124.170 120.570 -0.250 0.000 2.330 95 I HA 0.353 4.523 4.170 0.001 0.000 0.289 95 I C -0.547 175.345 176.117 -0.375 0.000 1.001 95 I CA -0.673 60.386 61.300 -0.402 0.000 1.193 95 I CB 0.534 38.337 38.000 -0.328 0.000 1.345 95 I HN 0.538 nan 8.210 nan 0.000 0.461 96 Y N 3.873 123.959 120.300 -0.355 0.000 2.301 96 Y HA 0.160 4.711 4.550 0.001 0.000 0.325 96 Y C 1.689 177.475 175.900 -0.190 0.000 1.203 96 Y CA -0.448 57.534 58.100 -0.198 0.000 1.255 96 Y CB 0.983 39.311 38.460 -0.219 0.000 1.232 96 Y HN 0.695 nan 8.280 nan 0.000 0.501 97 E N -0.281 119.946 120.200 0.044 0.000 2.333 97 E HA -0.193 4.157 4.350 0.001 0.000 0.198 97 E C 0.027 176.633 176.600 0.010 0.000 1.007 97 E CA 1.455 57.864 56.400 0.015 0.000 0.845 97 E CB -0.165 29.556 29.700 0.035 0.000 0.766 97 E HN 0.715 nan 8.360 nan 0.000 0.507 98 D N -0.333 120.078 120.400 0.018 0.000 2.491 98 D HA 0.163 4.803 4.640 0.001 0.000 0.228 98 D C 1.128 177.399 176.300 -0.048 0.000 1.183 98 D CA 0.136 54.132 54.000 -0.006 0.000 0.827 98 D CB 0.431 41.233 40.800 0.003 0.000 0.989 98 D HN 0.314 nan 8.370 nan 0.000 0.494 99 G N -0.768 107.982 108.800 -0.083 0.000 2.175 99 G HA2 -0.137 3.823 3.960 0.001 0.000 0.244 99 G HA3 -0.137 3.823 3.960 0.001 0.000 0.244 99 G C 0.465 175.275 174.900 -0.150 0.000 0.982 99 G CA -0.058 45.001 45.100 -0.069 0.000 0.641 99 G HN 0.822 nan 8.290 nan 0.000 0.527 100 A N -0.322 122.275 122.820 -0.373 0.000 2.340 100 A HA 0.776 5.096 4.320 0.001 0.000 0.268 100 A C -0.544 176.712 177.584 -0.546 0.000 1.100 100 A CA -0.086 51.535 52.037 -0.694 0.000 0.803 100 A CB 0.531 18.444 19.000 -1.810 0.000 1.043 100 A HN 0.761 nan 8.150 nan 0.000 0.488 101 Y N 0.105 120.233 120.300 -0.287 0.000 2.425 101 Y HA 0.605 5.156 4.550 0.001 0.000 0.344 101 Y C -0.371 175.578 175.900 0.082 0.000 0.969 101 Y CA -0.576 57.503 58.100 -0.036 0.000 1.052 101 Y CB 2.273 40.722 38.460 -0.019 0.000 1.215 101 Y HN 0.658 nan 8.280 nan 0.000 0.451 102 L N 2.789 124.195 121.223 0.305 0.000 2.441 102 L HA 0.649 4.989 4.340 0.001 0.000 0.270 102 L C -1.128 175.873 176.870 0.218 0.000 0.973 102 L CA -0.130 54.898 54.840 0.314 0.000 0.842 102 L CB 1.541 43.854 42.059 0.424 0.000 1.239 102 L HN 0.642 nan 8.230 nan 0.000 0.406 103 T N 2.330 116.985 114.554 0.168 0.000 2.824 103 T HA 0.622 4.972 4.350 0.001 0.000 0.280 103 T C -0.509 174.241 174.700 0.082 0.000 0.995 103 T CA -0.337 61.830 62.100 0.112 0.000 1.009 103 T CB 1.584 70.499 68.868 0.078 0.000 0.955 103 T HN 0.578 nan 8.240 nan 0.000 0.452 104 T N 2.952 117.544 114.554 0.063 0.000 2.876 104 T HA 0.595 4.945 4.350 0.001 0.000 0.289 104 T C -0.944 173.678 174.700 -0.130 0.000 1.014 104 T CA -0.838 61.254 62.100 -0.013 0.000 0.986 104 T CB 1.943 70.839 68.868 0.047 0.000 1.021 104 T HN 0.466 nan 8.240 nan 0.000 0.458 105 Q N 2.178 121.842 119.800 -0.227 0.000 2.321 105 Q HA 0.555 4.895 4.340 0.001 0.000 0.270 105 Q C -1.391 174.336 176.000 -0.455 0.000 1.032 105 Q CA -0.589 55.046 55.803 -0.280 0.000 0.784 105 Q CB 1.591 30.239 28.738 -0.151 0.000 1.264 105 Q HN 0.558 nan 8.270 nan 0.000 0.448 106 Q N 2.693 122.079 119.800 -0.689 0.000 2.389 106 Q HA 0.442 4.783 4.340 0.001 0.000 0.277 106 Q C -1.297 174.424 176.000 -0.465 0.000 1.082 106 Q CA -0.417 54.931 55.803 -0.758 0.000 0.810 106 Q CB 2.002 29.775 28.738 -1.608 0.000 1.374 106 Q HN 0.886 nan 8.270 nan 0.000 0.422 107 E N 1.294 121.343 120.200 -0.251 0.000 2.210 107 E HA 0.483 4.833 4.350 0.001 0.000 0.266 107 E C -1.238 175.314 176.600 -0.079 0.000 0.883 107 E CA -0.573 55.751 56.400 -0.128 0.000 0.761 107 E CB 2.170 31.831 29.700 -0.065 0.000 1.156 107 E HN 0.370 nan 8.360 nan 0.000 0.412 108 T N 3.202 117.651 114.554 -0.176 0.000 2.812 108 T HA 0.392 4.742 4.350 0.001 0.000 0.282 108 T C -0.617 174.015 174.700 -0.113 0.000 0.990 108 T CA -0.762 61.240 62.100 -0.163 0.000 0.960 108 T CB 0.923 69.366 68.868 -0.709 0.000 0.948 108 T HN 0.227 nan 8.240 nan 0.000 0.438 109 K N 1.895 122.336 120.400 0.068 0.000 2.385 109 K HA 0.640 4.960 4.320 0.001 0.000 0.248 109 K C -1.429 175.222 176.600 0.085 0.000 0.955 109 K CA -1.101 55.243 56.287 0.096 0.000 0.816 109 K CB 2.457 34.989 32.500 0.053 0.000 1.250 109 K HN 0.249 nan 8.250 nan 0.000 0.434 110 L N 2.494 123.754 121.223 0.061 0.000 2.324 110 L HA 0.304 4.644 4.340 0.001 0.000 0.274 110 L C -1.354 175.468 176.870 -0.080 0.000 1.012 110 L CA -0.157 54.592 54.840 -0.151 0.000 0.859 110 L CB 0.828 42.561 42.059 -0.543 0.000 1.224 110 L HN 0.479 nan 8.230 nan 0.000 0.429 111 D N 5.512 125.870 120.400 -0.070 0.000 2.456 111 D HA 0.486 5.126 4.640 0.001 0.000 0.219 111 D C 0.943 177.210 176.300 -0.056 0.000 1.126 111 D CA 0.767 54.742 54.000 -0.042 0.000 0.890 111 D CB 1.363 42.149 40.800 -0.024 0.000 1.025 111 D HN 0.834 nan 8.370 nan 0.000 0.511 112 G N 4.434 113.203 108.800 -0.051 0.000 2.601 112 G HA2 -0.355 3.606 3.960 0.001 0.000 0.306 112 G HA3 -0.355 3.606 3.960 0.001 0.000 0.306 112 G C 0.599 175.455 174.900 -0.074 0.000 1.172 112 G CA 0.397 45.468 45.100 -0.048 0.000 0.966 112 G HN 0.569 nan 8.290 nan 0.000 0.542 113 N N 0.450 119.109 118.700 -0.068 0.000 2.282 113 N HA 0.335 5.075 4.740 0.001 0.000 0.240 113 N C -0.258 175.196 175.510 -0.094 0.000 1.182 113 N CA 0.683 53.686 53.050 -0.078 0.000 0.874 113 N CB 0.135 38.596 38.487 -0.045 0.000 1.126 113 N HN 0.872 nan 8.380 nan 0.000 0.516 114 C N 1.491 120.727 119.300 -0.106 0.000 2.322 114 C HA 0.551 5.011 4.460 0.001 0.000 0.324 114 C C -0.079 174.818 174.990 -0.154 0.000 1.249 114 C CA -0.962 57.985 59.018 -0.119 0.000 1.453 114 C CB -0.671 27.016 27.740 -0.089 0.000 2.145 114 C HN 0.403 nan 8.230 nan 0.000 0.466 115 L N 6.292 127.393 121.223 -0.202 0.000 2.367 115 L HA 0.494 4.834 4.340 0.001 0.000 0.275 115 L C -0.202 176.454 176.870 -0.357 0.000 1.129 115 L CA -0.092 54.606 54.840 -0.237 0.000 0.839 115 L CB 1.126 43.050 42.059 -0.225 0.000 1.133 115 L HN 0.400 nan 8.230 nan 0.000 0.453 116 V N 4.233 124.029 119.914 -0.197 0.000 2.409 116 V HA 0.378 4.498 4.120 0.001 0.000 0.291 116 V C -0.627 175.516 176.094 0.082 0.000 1.020 116 V CA -0.596 61.632 62.300 -0.119 0.000 0.848 116 V CB 1.239 33.079 31.823 0.029 0.000 0.990 116 V HN 0.442 nan 8.190 nan 0.000 0.430 117 Y N 2.923 123.268 120.300 0.075 0.000 2.352 117 Y HA 0.525 5.075 4.550 0.000 0.000 0.339 117 Y C 0.168 176.138 175.900 0.118 0.000 0.992 117 Y CA -0.959 57.183 58.100 0.070 0.000 1.100 117 Y CB 1.933 40.441 38.460 0.081 0.000 1.192 117 Y HN 0.579 nan 8.280 nan 0.000 0.458 118 N N 3.943 122.773 118.700 0.217 0.000 2.442 118 N HA 0.512 5.252 4.740 0.001 0.000 0.274 118 N C -1.472 174.053 175.510 0.025 0.000 1.002 118 N CA -0.371 52.765 53.050 0.144 0.000 0.910 118 N CB 1.485 40.013 38.487 0.067 0.000 1.244 118 N HN 0.456 nan 8.380 nan 0.000 0.492 119 I N 1.303 121.897 120.570 0.039 0.000 2.474 119 I HA 0.415 4.586 4.170 0.001 0.000 0.294 119 I C -0.254 175.838 176.117 -0.043 0.000 1.005 119 I CA -0.758 60.512 61.300 -0.049 0.000 1.113 119 I CB 1.798 39.800 38.000 0.004 0.000 1.289 119 I HN 0.144 nan 8.210 nan 0.000 0.436 120 K N 6.633 126.977 120.400 -0.092 0.000 2.345 120 K HA 0.737 5.057 4.320 0.001 0.000 0.255 120 K C -1.221 175.346 176.600 -0.055 0.000 0.934 120 K CA -0.526 55.719 56.287 -0.070 0.000 0.801 120 K CB 2.635 35.091 32.500 -0.073 0.000 1.137 120 K HN 0.469 nan 8.250 nan 0.000 0.424 121 I N 3.738 124.288 120.570 -0.034 0.000 2.647 121 I HA 0.418 4.588 4.170 0.001 0.000 0.295 121 I C -1.082 175.053 176.117 0.030 0.000 1.078 121 I CA -0.930 60.385 61.300 0.026 0.000 1.048 121 I CB 1.844 39.914 38.000 0.117 0.000 1.239 121 I HN 0.360 nan 8.210 nan 0.000 0.421 122 L N 4.883 126.150 121.223 0.072 0.000 2.441 122 L HA 0.641 4.981 4.340 0.001 0.000 0.270 122 L C -0.228 176.728 176.870 0.144 0.000 0.973 122 L CA -0.413 54.478 54.840 0.085 0.000 0.842 122 L CB 1.999 44.090 42.059 0.054 0.000 1.239 122 L HN 0.701 nan 8.230 nan 0.000 0.406 123 G N 1.655 110.561 108.800 0.177 0.000 2.482 123 G HA2 0.717 4.677 3.960 0.001 0.000 0.317 123 G HA3 0.717 4.677 3.960 0.001 0.000 0.317 123 G C -0.846 174.226 174.900 0.288 0.000 1.241 123 G CA -0.518 44.756 45.100 0.289 0.000 0.967 123 G HN 0.795 nan 8.290 nan 0.000 0.482 124 C N 0.200 119.698 119.300 0.329 0.000 3.318 124 C HA 0.738 5.199 4.460 0.001 0.000 0.322 124 C C 0.299 175.385 174.990 0.160 0.000 1.398 124 C CA -1.028 58.131 59.018 0.235 0.000 1.339 124 C CB 1.320 29.139 27.740 0.133 0.000 1.668 124 C HN 0.832 nan 8.230 nan 0.000 0.462 125 N N -0.920 117.860 118.700 0.134 0.000 2.708 125 N HA -0.182 4.559 4.740 0.001 0.000 0.251 125 N C -0.747 174.756 175.510 -0.013 0.000 1.123 125 N CA 1.183 54.272 53.050 0.064 0.000 0.739 125 N CB -1.648 36.879 38.487 0.068 0.000 1.113 125 N HN 0.804 nan 8.380 nan 0.000 0.561 126 F N 1.996 121.932 119.950 -0.024 0.000 2.504 126 F HA 0.213 4.741 4.527 0.000 0.000 0.369 126 F C -1.220 174.555 175.800 -0.042 0.000 1.082 126 F CA -1.581 56.370 58.000 -0.081 0.000 1.216 126 F CB 0.329 39.232 39.000 -0.161 0.000 1.108 126 F HN -0.098 nan 8.300 nan 0.000 0.554 127 P HA -0.004 nan 4.420 nan 0.000 0.267 127 P C -2.034 175.314 177.300 0.080 0.000 1.205 127 P CA -1.113 62.028 63.100 0.067 0.000 0.765 127 P CB 0.542 32.263 31.700 0.035 0.000 0.828 128 P HA -0.149 nan 4.420 nan 0.000 0.218 128 P C 0.527 177.852 177.300 0.042 0.000 1.148 128 P CA 1.407 64.541 63.100 0.057 0.000 0.822 128 P CB 0.178 31.909 31.700 0.051 0.000 0.784 129 N N -0.313 118.408 118.700 0.035 0.000 2.235 129 N HA 0.107 4.847 4.740 0.001 0.000 0.209 129 N C 1.098 176.622 175.510 0.022 0.000 1.122 129 N CA 0.154 53.219 53.050 0.025 0.000 0.845 129 N CB 0.391 38.890 38.487 0.020 0.000 1.004 129 N HN 0.134 nan 8.380 nan 0.000 0.499 130 G N 1.701 110.520 108.800 0.031 0.000 2.572 130 G HA2 0.187 4.148 3.960 0.001 0.000 0.261 130 G HA3 0.187 4.148 3.960 0.001 0.000 0.261 130 G C -1.097 173.814 174.900 0.018 0.000 1.197 130 G CA -0.857 44.260 45.100 0.028 0.000 0.870 130 G HN -0.062 nan 8.290 nan 0.000 0.548 131 P HA -0.089 nan 4.420 nan 0.000 0.218 131 P C 1.194 178.483 177.300 -0.019 0.000 1.148 131 P CA 0.441 63.533 63.100 -0.013 0.000 0.822 131 P CB 0.094 31.779 31.700 -0.026 0.000 0.784 135 K N 1.071 121.466 120.400 -0.009 0.000 3.096 135 K HA -0.188 4.132 4.320 0.001 0.000 0.266 135 K C -0.243 176.345 176.600 -0.020 0.000 1.043 135 K CA 0.873 57.151 56.287 -0.013 0.000 0.758 135 K CB -1.082 31.408 32.500 -0.016 0.000 1.260 135 K HN 0.119 nan 8.250 nan 0.000 0.481 136 K N 1.252 121.636 120.400 -0.027 0.000 3.109 136 K HA 0.066 4.386 4.320 0.001 0.000 0.214 136 K C 0.089 176.655 176.600 -0.057 0.000 1.196 136 K CA 0.043 56.309 56.287 -0.035 0.000 1.115 136 K CB 0.769 33.252 32.500 -0.029 0.000 1.103 136 K HN 0.343 nan 8.250 nan 0.000 0.467 137 T N -2.350 112.164 114.554 -0.068 0.000 2.908 137 T HA 0.358 4.708 4.350 0.001 0.000 0.290 137 T C 0.056 174.698 174.700 -0.098 0.000 1.034 137 T CA -0.896 61.136 62.100 -0.113 0.000 1.010 137 T CB 1.972 70.742 68.868 -0.164 0.000 1.068 137 T HN -0.045 nan 8.240 nan 0.000 0.481 138 Q N 0.963 120.691 119.800 -0.120 0.000 2.324 138 Q HA 0.588 4.928 4.340 0.001 0.000 0.373 138 Q C 0.590 176.547 176.000 -0.072 0.000 0.909 138 Q CA 0.287 56.045 55.803 -0.075 0.000 1.135 138 Q CB 0.704 29.404 28.738 -0.063 0.000 1.313 138 Q HN 1.417 nan 8.270 nan 0.000 0.417 139 G N -0.352 108.375 108.800 -0.123 0.000 2.781 139 G HA2 -0.205 3.756 3.960 0.001 0.000 0.683 139 G HA3 -0.205 3.756 3.960 0.001 0.000 0.683 139 G C -1.082 173.725 174.900 -0.156 0.000 1.390 139 G CA -1.038 44.009 45.100 -0.088 0.000 0.850 139 G HN 0.237 nan 8.290 nan 0.000 0.557 140 W N 0.087 121.446 121.300 0.098 0.000 2.375 140 W HA 0.629 5.289 4.660 0.000 0.000 0.336 140 W C 0.564 177.143 176.519 0.100 0.000 1.160 140 W CA -0.336 57.071 57.345 0.102 0.000 1.266 140 W CB 1.140 30.651 29.460 0.086 0.000 1.195 140 W HN 0.776 nan 8.180 nan 0.000 0.599 141 E N 3.423 123.858 120.200 0.391 0.000 2.349 141 E HA 0.291 4.641 4.350 0.001 0.000 0.262 141 E C -1.980 174.749 176.600 0.216 0.000 1.088 141 E CA -1.884 54.665 56.400 0.248 0.000 0.899 141 E CB 0.356 30.169 29.700 0.189 0.000 1.044 141 E HN -0.023 nan 8.360 nan 0.000 0.420 142 P HA 0.048 nan 4.420 nan 0.000 0.271 142 P C -0.502 176.840 177.300 0.071 0.000 1.233 142 P CA -0.316 62.843 63.100 0.098 0.000 0.789 142 P CB 0.362 32.099 31.700 0.062 0.000 0.951 143 C N -0.823 118.508 119.300 0.052 0.000 3.213 143 C HA 0.752 5.212 4.460 0.001 0.000 0.319 143 C C -0.534 174.460 174.990 0.007 0.000 1.386 143 C CA -0.838 58.197 59.018 0.029 0.000 1.494 143 C CB 1.276 29.030 27.740 0.022 0.000 1.905 143 C HN 0.768 nan 8.230 nan 0.000 0.456 144 C N 1.953 121.255 119.300 0.003 0.000 2.344 144 C HA 0.678 5.138 4.460 0.001 0.000 0.326 144 C C -0.032 174.995 174.990 0.061 0.000 1.201 144 C CA 0.163 59.178 59.018 -0.006 0.000 1.410 144 C CB -0.445 27.268 27.740 -0.044 0.000 2.070 144 C HN 1.094 nan 8.230 nan 0.000 0.445 148 Y N -1.905 118.177 120.300 -0.364 0.000 2.592 148 Y HA 0.582 5.132 4.550 0.000 0.000 0.334 148 Y C -0.422 175.411 175.900 -0.111 0.000 1.136 148 Y CA -1.207 56.789 58.100 -0.174 0.000 1.042 148 Y CB 1.271 39.732 38.460 0.002 0.000 1.325 148 Y HN 0.533 nan 8.280 nan 0.000 0.457 149 T N 0.533 115.093 114.554 0.010 0.000 2.909 149 T HA 0.699 5.049 4.350 0.001 0.000 0.289 149 T C -0.505 174.213 174.700 0.031 0.000 1.005 149 T CA -0.674 61.379 62.100 -0.078 0.000 1.084 149 T CB 1.687 70.523 68.868 -0.054 0.000 0.975 149 T HN 1.000 nan 8.240 nan 0.000 0.509 150 R N 1.336 121.817 120.500 -0.032 0.000 2.563 150 R HA 0.264 4.605 4.340 0.001 0.000 0.262 150 R C -1.250 175.046 176.300 -0.007 0.000 1.128 150 R CA -0.382 55.734 56.100 0.026 0.000 0.969 150 R CB 0.932 31.279 30.300 0.079 0.000 1.251 150 R HN 0.834 nan 8.270 nan 0.000 0.442 151 D N 3.096 123.502 120.400 0.010 0.000 2.751 151 D HA -0.195 4.445 4.640 0.001 0.000 0.233 151 D C 0.707 177.007 176.300 0.001 0.000 1.149 151 D CA 2.053 56.057 54.000 0.006 0.000 0.682 151 D CB -0.940 39.864 40.800 0.007 0.000 1.068 151 D HN 1.090 nan 8.370 nan 0.000 0.429 152 G N -2.061 106.736 108.800 -0.005 0.000 2.184 152 G HA2 -0.266 3.695 3.960 0.001 0.000 0.264 152 G HA3 -0.266 3.695 3.960 0.001 0.000 0.264 152 G C 0.500 175.397 174.900 -0.005 0.000 0.975 152 G CA 1.220 46.321 45.100 0.002 0.000 0.642 152 G HN 1.193 nan 8.290 nan 0.000 0.536 153 V N -2.711 117.169 119.914 -0.055 0.000 3.158 153 V HA 0.927 5.047 4.120 0.001 0.000 0.315 153 V C 0.105 176.010 176.094 -0.316 0.000 1.148 153 V CA -1.465 60.770 62.300 -0.108 0.000 1.042 153 V CB 2.013 33.818 31.823 -0.030 0.000 1.101 153 V HN 0.745 nan 8.190 nan 0.000 0.448 154 L N 1.361 122.270 121.223 -0.525 0.000 2.296 154 L HA 0.751 5.091 4.340 0.001 0.000 0.286 154 L C -0.290 176.402 176.870 -0.297 0.000 1.023 154 L CA 0.160 54.655 54.840 -0.576 0.000 0.812 154 L CB 0.634 42.067 42.059 -1.043 0.000 1.223 154 L HN 0.987 nan 8.230 nan 0.000 0.421 155 C N 2.895 121.909 119.300 -0.478 0.000 2.399 155 C HA 0.968 5.428 4.460 0.001 0.000 0.348 155 C C 0.594 175.261 174.990 -0.539 0.000 1.183 155 C CA -0.514 58.163 59.018 -0.569 0.000 2.023 155 C CB 0.924 28.117 27.740 -0.911 0.000 2.361 155 C HN 0.991 nan 8.230 nan 0.000 0.521 156 G N 0.915 109.530 108.800 -0.308 0.000 2.667 156 G HA2 0.669 4.629 3.960 0.001 0.000 0.298 156 G HA3 0.669 4.629 3.960 0.001 0.000 0.298 156 G C -1.978 172.907 174.900 -0.026 0.000 1.377 156 G CA -0.222 44.817 45.100 -0.101 0.000 0.964 156 G HN 0.701 nan 8.290 nan 0.000 0.493 157 Q N -0.121 119.732 119.800 0.088 0.000 2.315 157 Q HA 0.671 5.011 4.340 0.001 0.000 0.273 157 Q C -1.353 174.722 176.000 0.124 0.000 1.053 157 Q CA -0.715 55.185 55.803 0.162 0.000 0.817 157 Q CB 3.033 31.948 28.738 0.295 0.000 1.326 157 Q HN 0.556 nan 8.270 nan 0.000 0.423 158 T N 1.534 116.159 114.554 0.118 0.000 2.923 158 T HA 0.562 4.913 4.350 0.001 0.000 0.311 158 T C -0.727 173.984 174.700 0.019 0.000 1.183 158 T CA -0.595 61.534 62.100 0.048 0.000 1.020 158 T CB 1.211 70.084 68.868 0.009 0.000 1.165 158 T HN 0.337 nan 8.240 nan 0.000 0.482 162 L N 3.000 124.282 121.223 0.098 0.000 2.276 162 L HA 0.343 4.683 4.340 0.001 0.000 0.286 162 L C 0.378 177.179 176.870 -0.115 0.000 1.061 162 L CA -0.574 54.056 54.840 -0.351 0.000 0.807 162 L CB 1.290 42.939 42.059 -0.684 0.000 1.177 162 L HN 0.753 nan 8.230 nan 0.000 0.429 163 K N 2.769 123.081 120.400 -0.146 0.000 2.451 163 K HA 0.127 4.448 4.320 0.001 0.000 0.280 163 K C -0.525 175.930 176.600 -0.241 0.000 1.020 163 K CA -0.318 55.808 56.287 -0.268 0.000 1.008 163 K CB 0.591 32.984 32.500 -0.178 0.000 0.917 163 K HN 0.546 nan 8.250 nan 0.000 0.478 164 C N 1.810 120.947 119.300 -0.272 0.000 2.423 164 C HA 0.453 4.914 4.460 0.001 0.000 0.378 164 C C 1.930 176.842 174.990 -0.130 0.000 1.244 164 C CA -0.422 58.500 59.018 -0.161 0.000 1.978 164 C CB 1.250 28.921 27.740 -0.116 0.000 2.252 164 C HN 1.016 nan 8.230 nan 0.000 0.526 165 A N 1.183 123.953 122.820 -0.084 0.000 2.021 165 A HA -0.152 4.168 4.320 0.001 0.000 0.206 165 A C 1.051 178.600 177.584 -0.059 0.000 1.210 165 A CA 1.794 53.795 52.037 -0.061 0.000 0.733 165 A CB -0.978 17.998 19.000 -0.041 0.000 0.839 165 A HN 0.885 nan 8.150 nan 0.000 0.495 166 D N 0.281 120.655 120.400 -0.044 0.000 2.906 166 D HA 0.341 4.982 4.640 0.001 0.000 0.237 166 D C 1.110 177.386 176.300 -0.041 0.000 1.201 166 D CA 1.330 55.310 54.000 -0.034 0.000 0.998 166 D CB -1.054 39.734 40.800 -0.021 0.000 1.183 166 D HN 0.893 nan 8.370 nan 0.000 0.436 167 G N 0.386 109.146 108.800 -0.066 0.000 2.155 167 G HA2 -0.304 3.657 3.960 0.001 0.000 0.257 167 G HA3 -0.304 3.657 3.960 0.001 0.000 0.257 167 G C 0.499 175.337 174.900 -0.103 0.000 0.983 167 G CA -0.254 44.799 45.100 -0.078 0.000 0.676 167 G HN 0.367 nan 8.290 nan 0.000 0.528 168 N N -0.103 118.526 118.700 -0.118 0.000 2.448 168 N HA 0.536 5.276 4.740 0.001 0.000 0.274 168 N C -0.403 174.962 175.510 -0.243 0.000 1.239 168 N CA -0.164 52.834 53.050 -0.086 0.000 0.982 168 N CB 0.554 39.025 38.487 -0.026 0.000 1.199 168 N HN 0.311 nan 8.380 nan 0.000 0.576 169 H N 0.292 119.363 119.070 0.002 0.000 2.771 169 H HA 0.309 4.865 4.556 0.001 0.000 0.361 169 H C -0.944 174.394 175.328 0.017 0.000 1.108 169 H CA -0.608 55.443 56.048 0.005 0.000 1.201 169 H CB 2.426 32.201 29.762 0.021 0.000 1.681 169 H HN 0.262 nan 8.280 nan 0.000 0.534 170 L N 3.224 124.525 121.223 0.130 0.000 2.287 170 L HA 0.297 4.637 4.340 0.001 0.000 0.287 170 L C 0.319 177.293 176.870 0.172 0.000 1.022 170 L CA -0.259 54.656 54.840 0.125 0.000 0.814 170 L CB 1.093 43.214 42.059 0.103 0.000 1.217 170 L HN 0.709 nan 8.230 nan 0.000 0.420 171 T N 1.814 116.454 114.554 0.143 0.000 2.934 171 T HA 0.766 5.117 4.350 0.001 0.000 0.283 171 T C 0.037 174.765 174.700 0.047 0.000 1.005 171 T CA -0.290 61.880 62.100 0.115 0.000 1.041 171 T CB 1.271 70.173 68.868 0.058 0.000 1.042 171 T HN 0.964 nan 8.240 nan 0.000 0.505 172 C N 0.734 120.019 119.300 -0.024 0.000 3.241 172 C HA 0.828 5.288 4.460 0.001 0.000 0.312 172 C C -1.174 173.761 174.990 -0.091 0.000 1.350 172 C CA -1.003 57.886 59.018 -0.216 0.000 1.415 172 C CB 0.755 28.065 27.740 -0.716 0.000 1.770 172 C HN 1.190 nan 8.230 nan 0.000 0.466 173 H N 0.893 119.828 119.070 -0.226 0.000 2.589 173 H HA 0.808 5.364 4.556 0.001 0.000 0.335 173 H C -1.626 173.613 175.328 -0.149 0.000 1.019 173 H CA -0.897 55.066 56.048 -0.142 0.000 1.213 173 H CB 1.131 30.836 29.762 -0.096 0.000 1.472 173 H HN 0.698 nan 8.280 nan 0.000 0.508 174 L N 5.605 126.911 121.223 0.138 0.000 2.295 174 L HA 0.519 4.860 4.340 0.001 0.000 0.285 174 L C 0.149 176.983 176.870 -0.061 0.000 1.035 174 L CA -0.215 54.596 54.840 -0.047 0.000 0.806 174 L CB 1.195 43.197 42.059 -0.095 0.000 1.214 174 L HN 0.568 nan 8.230 nan 0.000 0.426 175 R N 1.972 122.382 120.500 -0.150 0.000 2.422 175 R HA 0.649 4.990 4.340 0.001 0.000 0.307 175 R C -1.066 175.157 176.300 -0.130 0.000 1.004 175 R CA -0.523 55.492 56.100 -0.141 0.000 0.882 175 R CB 1.602 31.780 30.300 -0.203 0.000 1.164 175 R HN 0.542 nan 8.270 nan 0.000 0.489 176 T N 0.907 115.349 114.554 -0.186 0.000 2.887 176 T HA 0.422 4.773 4.350 0.001 0.000 0.288 176 T C -0.219 174.245 174.700 -0.393 0.000 1.021 176 T CA -0.604 61.305 62.100 -0.318 0.000 1.000 176 T CB 2.173 70.691 68.868 -0.584 0.000 1.034 176 T HN 0.256 nan 8.240 nan 0.000 0.467 177 T N 2.642 116.994 114.554 -0.338 0.000 2.809 177 T HA 0.485 4.836 4.350 0.001 0.000 0.284 177 T C -1.154 173.421 174.700 -0.209 0.000 0.992 177 T CA -0.468 61.486 62.100 -0.243 0.000 0.957 177 T CB 0.271 69.084 68.868 -0.091 0.000 0.942 177 T HN 0.432 nan 8.240 nan 0.000 0.439 178 Y N 2.222 122.563 120.300 0.069 0.000 2.330 178 Y HA 0.540 5.090 4.550 0.001 0.000 0.336 178 Y C 1.000 177.042 175.900 0.236 0.000 1.036 178 Y CA -1.029 57.209 58.100 0.230 0.000 1.125 178 Y CB 1.188 39.779 38.460 0.219 0.000 1.194 178 Y HN 0.292 nan 8.280 nan 0.000 0.469 179 R N 2.012 122.786 120.500 0.456 0.000 2.358 179 R HA 0.312 4.653 4.340 0.001 0.000 0.309 179 R C -0.520 175.949 176.300 0.282 0.000 1.026 179 R CA -0.556 55.741 56.100 0.328 0.000 0.909 179 R CB 1.712 32.138 30.300 0.210 0.000 1.153 179 R HN 0.611 nan 8.270 nan 0.000 0.515 180 S N 1.388 117.175 115.700 0.146 0.000 2.576 180 S HA 0.075 4.546 4.470 0.001 0.000 0.276 180 S C 0.870 175.465 174.600 -0.008 0.000 1.339 180 S CA -0.196 57.929 58.200 -0.125 0.000 1.039 180 S CB 0.692 63.536 63.200 -0.594 0.000 0.902 180 S HN 0.563 nan 8.310 nan 0.000 0.516 181 K N 1.704 122.098 120.400 -0.011 0.000 2.404 181 K HA 0.152 4.472 4.320 0.001 0.000 0.194 181 K C 0.384 176.971 176.600 -0.022 0.000 1.023 181 K CA 0.193 56.483 56.287 0.005 0.000 1.094 181 K CB 0.197 32.709 32.500 0.021 0.000 0.841 181 K HN 0.437 nan 8.250 nan 0.000 0.523 182 K N 0.950 121.311 120.400 -0.066 0.000 2.098 182 K HA 0.322 4.643 4.320 0.001 0.000 0.257 182 K C -0.231 176.346 176.600 -0.038 0.000 0.999 182 K CA -0.434 55.817 56.287 -0.061 0.000 0.924 182 K CB 1.272 33.709 32.500 -0.106 0.000 1.028 182 K HN -0.007 nan 8.250 nan 0.000 0.466 183 A N 1.090 123.897 122.820 -0.022 0.000 2.304 183 A HA 0.378 4.699 4.320 0.001 0.000 0.271 183 A C 1.060 178.640 177.584 -0.007 0.000 1.091 183 A CA 0.392 52.424 52.037 -0.007 0.000 0.812 183 A CB 0.672 19.671 19.000 -0.003 0.000 1.056 183 A HN 0.880 nan 8.150 nan 0.000 0.489 184 A N 0.881 123.705 122.820 0.006 0.000 1.948 184 A HA -0.174 4.146 4.320 0.001 0.000 0.220 184 A C 1.855 179.441 177.584 0.005 0.000 1.177 184 A CA 2.075 54.119 52.037 0.012 0.000 0.636 184 A CB -0.565 18.445 19.000 0.017 0.000 0.815 184 A HN 0.855 nan 8.150 nan 0.000 0.449 185 K N -0.443 119.958 120.400 0.002 0.000 2.280 185 K HA 0.045 4.366 4.320 0.001 0.000 0.202 185 K C 1.511 178.108 176.600 -0.005 0.000 1.047 185 K CA 0.916 57.203 56.287 0.000 0.000 0.942 185 K CB -0.185 32.316 32.500 0.001 0.000 0.739 185 K HN 0.436 nan 8.250 nan 0.000 0.457 186 A N 0.653 123.465 122.820 -0.012 0.000 2.423 186 A HA 0.193 4.514 4.320 0.001 0.000 0.246 186 A C -0.005 177.557 177.584 -0.035 0.000 1.278 186 A CA -0.080 51.944 52.037 -0.021 0.000 0.903 186 A CB 0.328 19.314 19.000 -0.023 0.000 0.997 186 A HN -0.010 nan 8.150 nan 0.000 0.510 187 L N -0.903 120.302 121.223 -0.030 0.000 2.370 187 L HA 0.701 5.042 4.340 0.001 0.000 0.266 187 L C 0.412 177.273 176.870 -0.016 0.000 1.002 187 L CA -0.122 54.694 54.840 -0.040 0.000 0.818 187 L CB 0.933 42.969 42.059 -0.038 0.000 1.325 187 L HN 0.425 nan 8.230 nan 0.000 0.418 191 P HA 0.255 nan 4.420 nan 0.000 0.277 191 P C -0.257 177.256 177.300 0.355 0.000 1.276 191 P CA -0.446 62.796 63.100 0.236 0.000 0.788 191 P CB 0.661 32.511 31.700 0.251 0.000 1.114 192 F N 2.183 122.238 119.950 0.174 0.000 2.607 192 F HA 0.088 4.615 4.527 0.000 0.000 0.374 192 F C 0.921 176.810 175.800 0.149 0.000 1.104 192 F CA 0.997 59.056 58.000 0.098 0.000 1.296 192 F CB 0.172 39.163 39.000 -0.015 0.000 1.085 192 F HN 0.432 nan 8.300 nan 0.000 0.584 193 H N 3.450 122.129 119.070 -0.651 0.000 2.905 193 H HA 0.436 4.992 4.556 0.001 0.000 0.280 193 H C -1.922 172.878 175.328 -0.879 0.000 1.445 193 H CA -1.243 54.480 56.048 -0.543 0.000 1.165 193 H CB 0.665 30.230 29.762 -0.329 0.000 1.857 193 H HN 0.499 nan 8.280 nan 0.000 0.567 194 F N -0.181 119.662 119.950 -0.178 0.000 2.598 194 F HA 0.583 5.110 4.527 0.000 0.000 0.327 194 F C 0.340 175.994 175.800 -0.244 0.000 1.057 194 F CA -0.923 56.936 58.000 -0.234 0.000 0.957 194 F CB 2.392 41.331 39.000 -0.101 0.000 1.278 194 F HN 0.521 nan 8.300 nan 0.000 0.484 195 S N 0.913 116.565 115.700 -0.080 0.000 2.736 195 S HA 0.361 4.832 4.470 0.001 0.000 0.285 195 S C -1.657 172.657 174.600 -0.476 0.000 1.163 195 S CA -0.837 57.171 58.200 -0.321 0.000 1.025 195 S CB 0.473 63.455 63.200 -0.363 0.000 1.030 195 S HN 0.507 nan 8.310 nan 0.000 0.486 196 D N 3.360 123.503 120.400 -0.428 0.000 2.255 196 D HA 0.397 5.037 4.640 0.001 0.000 0.249 196 D C -0.297 175.684 176.300 -0.532 0.000 1.078 196 D CA 0.194 53.984 54.000 -0.349 0.000 0.896 196 D CB 0.637 41.327 40.800 -0.184 0.000 1.194 196 D HN 0.582 nan 8.370 nan 0.000 0.429 197 H N 1.080 120.116 119.070 -0.057 0.000 2.806 197 H HA 0.422 4.979 4.556 0.001 0.000 0.367 197 H C -0.510 174.803 175.328 -0.024 0.000 1.136 197 H CA -0.594 55.420 56.048 -0.057 0.000 1.178 197 H CB 2.190 31.895 29.762 -0.094 0.000 1.718 197 H HN 0.278 nan 8.280 nan 0.000 0.540 198 R N 2.974 123.550 120.500 0.127 0.000 2.734 198 R HA 0.227 4.567 4.340 0.001 0.000 0.268 198 R C -3.023 173.350 176.300 0.122 0.000 1.785 198 R CA -1.498 54.667 56.100 0.108 0.000 1.461 198 R CB 1.059 31.409 30.300 0.083 0.000 1.308 198 R HN 0.325 nan 8.270 nan 0.000 0.586 199 P HA 0.175 nan 4.420 nan 0.000 0.282 199 P C -1.226 176.197 177.300 0.206 0.000 1.262 199 P CA -0.089 63.099 63.100 0.146 0.000 0.773 199 P CB 1.440 33.192 31.700 0.087 0.000 0.879 200 E N 2.849 123.174 120.200 0.209 0.000 2.275 200 E HA 0.431 4.781 4.350 0.001 0.000 0.270 200 E C -0.491 176.241 176.600 0.219 0.000 0.882 200 E CA -0.824 55.697 56.400 0.202 0.000 0.758 200 E CB 2.149 31.936 29.700 0.144 0.000 1.195 200 E HN 0.427 nan 8.360 nan 0.000 0.419 201 I N 3.440 124.139 120.570 0.215 0.000 2.312 201 I HA 0.038 4.208 4.170 0.001 0.000 0.291 201 I C 1.256 177.462 176.117 0.149 0.000 1.031 201 I CA -0.202 61.232 61.300 0.223 0.000 1.293 201 I CB 0.961 39.118 38.000 0.262 0.000 1.403 201 I HN 0.471 nan 8.210 nan 0.000 0.484 202 V N 2.618 122.609 119.914 0.128 0.000 3.590 202 V HA 0.295 4.415 4.120 0.001 0.000 0.265 202 V C 0.497 176.609 176.094 0.031 0.000 1.239 202 V CA 0.426 62.752 62.300 0.043 0.000 1.117 202 V CB -0.341 31.450 31.823 -0.054 0.000 0.818 202 V HN 0.776 nan 8.190 nan 0.000 0.451 203 K N 0.048 120.477 120.400 0.048 0.000 2.569 203 K HA 0.643 4.963 4.320 0.001 0.000 0.259 203 K C -2.198 174.361 176.600 -0.068 0.000 0.932 203 K CA -0.507 55.775 56.287 -0.009 0.000 0.833 203 K CB 2.968 35.459 32.500 -0.014 0.000 1.340 203 K HN -0.008 nan 8.250 nan 0.000 0.429 204 V N 2.925 122.750 119.914 -0.147 0.000 2.531 204 V HA 0.575 4.695 4.120 0.001 0.000 0.301 204 V C -0.515 175.393 176.094 -0.310 0.000 1.034 204 V CA -0.439 61.647 62.300 -0.355 0.000 0.865 204 V CB 1.470 33.099 31.823 -0.324 0.000 0.995 204 V HN 0.985 nan 8.190 nan 0.000 0.424 205 S N 2.023 117.494 115.700 -0.382 0.000 2.819 205 S HA 0.660 5.130 4.470 0.001 0.000 0.299 205 S C -0.462 173.979 174.600 -0.265 0.000 1.192 205 S CA -0.700 57.348 58.200 -0.254 0.000 0.847 205 S CB 1.721 64.818 63.200 -0.171 0.000 1.224 205 S HN 0.791 nan 8.310 nan 0.000 0.537 206 E N 0.981 121.077 120.200 -0.173 0.000 2.252 206 E HA -0.239 4.111 4.350 0.001 0.000 0.218 206 E C -0.329 176.183 176.600 -0.146 0.000 1.253 206 E CA 0.668 56.983 56.400 -0.140 0.000 0.705 206 E CB -2.045 27.576 29.700 -0.132 0.000 1.172 206 E HN 0.908 nan 8.360 nan 0.000 0.369 207 N N -0.650 117.969 118.700 -0.134 0.000 2.740 207 N HA -0.226 4.514 4.740 0.001 0.000 0.248 207 N C 0.520 175.943 175.510 -0.146 0.000 1.062 207 N CA 2.362 55.343 53.050 -0.116 0.000 0.704 207 N CB -1.246 37.194 38.487 -0.078 0.000 0.968 207 N HN 1.013 nan 8.380 nan 0.000 0.547 208 G N -1.277 107.385 108.800 -0.231 0.000 2.249 208 G HA2 -0.299 3.661 3.960 0.001 0.000 0.273 208 G HA3 -0.299 3.661 3.960 0.001 0.000 0.273 208 G C 0.733 175.445 174.900 -0.313 0.000 1.036 208 G CA 1.314 46.237 45.100 -0.296 0.000 0.824 208 G HN 1.455 nan 8.290 nan 0.000 0.504 209 T N -3.808 110.524 114.554 -0.370 0.000 3.004 209 T HA 0.563 4.913 4.350 0.001 0.000 0.266 209 T C 0.376 174.917 174.700 -0.264 0.000 0.986 209 T CA 0.520 62.511 62.100 -0.182 0.000 0.902 209 T CB 0.610 69.435 68.868 -0.071 0.000 1.118 209 T HN 0.971 nan 8.240 nan 0.000 0.522 210 L N 1.856 122.745 121.223 -0.556 0.000 2.343 210 L HA 0.738 5.078 4.340 0.001 0.000 0.278 210 L C -1.996 174.472 176.870 -0.669 0.000 0.996 210 L CA -1.356 53.247 54.840 -0.395 0.000 0.831 210 L CB 0.998 42.920 42.059 -0.229 0.000 1.232 210 L HN 0.123 nan 8.230 nan 0.000 0.413 211 F N 3.093 122.870 119.950 -0.288 0.000 2.449 211 F HA 0.434 4.961 4.527 0.000 0.000 0.342 211 F C 0.348 176.084 175.800 -0.107 0.000 1.127 211 F CA -0.637 57.197 58.000 -0.277 0.000 0.975 211 F CB 1.595 40.231 39.000 -0.606 0.000 1.146 211 F HN 0.446 nan 8.300 nan 0.000 0.444 212 E N 3.747 124.008 120.200 0.103 0.000 2.089 212 E HA 0.160 4.511 4.350 0.001 0.000 0.284 212 E C -0.964 175.777 176.600 0.235 0.000 1.023 212 E CA -0.370 56.115 56.400 0.141 0.000 0.819 212 E CB 0.826 30.605 29.700 0.132 0.000 1.076 212 E HN 0.716 nan 8.360 nan 0.000 0.396 213 Q N 3.656 123.589 119.800 0.221 0.000 2.333 213 Q HA 0.272 4.613 4.340 0.001 0.000 0.267 213 Q C -1.438 174.677 176.000 0.192 0.000 1.012 213 Q CA -0.760 55.198 55.803 0.258 0.000 0.824 213 Q CB 1.085 29.975 28.738 0.253 0.000 1.290 213 Q HN 0.573 nan 8.270 nan 0.000 0.449 214 H N 1.374 120.512 119.070 0.113 0.000 2.616 214 H HA 0.579 5.135 4.556 0.000 0.000 0.353 214 H C -1.113 174.271 175.328 0.095 0.000 1.170 214 H CA -0.567 55.536 56.048 0.093 0.000 1.212 214 H CB 1.882 31.690 29.762 0.077 0.000 1.653 214 H HN 0.652 nan 8.280 nan 0.000 0.537 215 E N 0.503 120.809 120.200 0.177 0.000 2.375 215 E HA 0.472 4.823 4.350 0.001 0.000 0.280 215 E C -1.479 175.188 176.600 0.112 0.000 0.972 215 E CA -0.626 55.853 56.400 0.133 0.000 0.782 215 E CB 1.483 31.240 29.700 0.095 0.000 1.229 215 E HN 0.536 nan 8.360 nan 0.000 0.439 216 S N 1.164 116.925 115.700 0.101 0.000 2.521 216 S HA 0.668 5.138 4.470 0.001 0.000 0.295 216 S C -1.345 173.294 174.600 0.065 0.000 1.098 216 S CA -0.643 57.603 58.200 0.075 0.000 0.999 216 S CB 1.908 65.145 63.200 0.062 0.000 1.034 216 S HN 0.395 nan 8.310 nan 0.000 0.483 217 S N 1.518 117.240 115.700 0.037 0.000 2.541 217 S HA 0.728 5.199 4.470 0.001 0.000 0.280 217 S C -1.260 173.279 174.600 -0.103 0.000 1.112 217 S CA -0.636 57.549 58.200 -0.025 0.000 0.925 217 S CB 1.719 64.974 63.200 0.092 0.000 1.067 217 S HN 0.472 nan 8.310 nan 0.000 0.479 218 V N 1.912 121.699 119.914 -0.212 0.000 2.612 218 V HA 0.740 4.860 4.120 0.001 0.000 0.301 218 V C -0.273 175.624 176.094 -0.329 0.000 1.059 218 V CA -0.748 61.424 62.300 -0.213 0.000 0.886 218 V CB 1.628 33.370 31.823 -0.134 0.000 1.007 218 V HN 1.018 nan 8.190 nan 0.000 0.426 219 A N 6.020 128.544 122.820 -0.492 0.000 2.290 219 A HA 0.993 5.314 4.320 0.001 0.000 0.310 219 A C 0.044 177.395 177.584 -0.387 0.000 1.202 219 A CA -0.420 51.231 52.037 -0.643 0.000 0.837 219 A CB 0.738 18.658 19.000 -1.800 0.000 1.139 219 A HN 1.056 nan 8.150 nan 0.000 0.509 220 R N 0.634 121.007 120.500 -0.212 0.000 2.826 220 R HA 0.618 4.958 4.340 0.001 0.000 0.269 220 R C -1.674 174.613 176.300 -0.023 0.000 1.031 220 R CA -0.848 55.163 56.100 -0.150 0.000 0.900 220 R CB 0.508 30.784 30.300 -0.040 0.000 1.318 220 R HN 0.447 nan 8.270 nan 0.000 0.447 221 Y N -0.452 119.980 120.300 0.219 0.000 2.618 221 Y HA 0.514 5.064 4.550 0.000 0.000 0.326 221 Y C 0.232 176.305 175.900 0.289 0.000 1.168 221 Y CA -1.420 56.882 58.100 0.337 0.000 1.269 221 Y CB 1.112 39.703 38.460 0.219 0.000 1.388 221 Y HN 0.646 nan 8.280 nan 0.000 0.528 222 C N 2.523 122.126 119.300 0.504 0.000 2.555 222 C HA 0.194 4.654 4.460 0.001 0.000 0.385 222 C C 0.963 176.038 174.990 0.142 0.000 1.296 222 C CA -0.198 58.928 59.018 0.180 0.000 1.757 222 C CB -1.458 26.380 27.740 0.162 0.000 2.445 222 C HN 0.944 nan 8.230 nan 0.000 0.571 223 Q N 3.041 122.883 119.800 0.071 0.000 2.350 223 Q HA 0.037 4.378 4.340 0.001 0.000 0.225 223 Q C 1.364 177.380 176.000 0.026 0.000 0.878 223 Q CA 0.945 56.785 55.803 0.061 0.000 0.935 223 Q CB -0.297 28.476 28.738 0.057 0.000 1.099 223 Q HN 0.812 nan 8.270 nan 0.000 0.527 224 T N -1.824 112.731 114.554 0.001 0.000 2.985 224 T HA 0.114 4.464 4.350 0.001 0.000 0.266 224 T C 0.822 175.520 174.700 -0.002 0.000 1.076 224 T CA 0.089 62.184 62.100 -0.008 0.000 1.135 224 T CB -0.193 68.658 68.868 -0.028 0.000 0.890 224 T HN 0.266 nan 8.240 nan 0.000 0.480 225 C N 3.428 122.731 119.300 0.005 0.000 2.271 225 C HA 0.606 5.067 4.460 0.001 0.000 0.323 225 C C -2.224 172.779 174.990 0.021 0.000 1.245 225 C CA -1.822 57.202 59.018 0.009 0.000 1.548 225 C CB 0.337 28.081 27.740 0.007 0.000 2.214 225 C HN 0.434 nan 8.230 nan 0.000 0.477 226 P HA 0.208 nan 4.420 nan 0.000 0.271 226 P C -0.243 177.065 177.300 0.013 0.000 1.218 226 P CA 0.214 63.322 63.100 0.013 0.000 0.780 226 P CB 0.619 32.322 31.700 0.005 0.000 0.901 227 S N 1.190 116.896 115.700 0.010 0.000 2.508 227 S HA 0.219 4.689 4.470 0.001 0.000 0.284 227 S C 0.726 175.314 174.600 -0.019 0.000 1.192 227 S CA -0.658 57.547 58.200 0.008 0.000 1.070 227 S CB 0.450 63.660 63.200 0.017 0.000 1.004 227 S HN 0.441 nan 8.310 nan 0.000 0.493 228 K N 3.808 124.197 120.400 -0.019 0.000 2.374 228 K HA 0.334 4.654 4.320 0.001 0.000 0.196 228 K C 0.429 176.988 176.600 -0.068 0.000 1.023 228 K CA 0.277 56.543 56.287 -0.034 0.000 1.103 228 K CB -0.000 32.489 32.500 -0.018 0.000 0.848 228 K HN 0.711 nan 8.250 nan 0.000 0.528 229 L N -0.850 120.305 121.223 -0.114 0.000 3.016 229 L HA 0.294 4.634 4.340 0.001 0.000 0.267 229 L C 0.714 177.318 176.870 -0.444 0.000 1.182 229 L CA 0.152 54.841 54.840 -0.251 0.000 0.997 229 L CB 1.112 43.029 42.059 -0.238 0.000 1.354 229 L HN 0.312 nan 8.230 nan 0.000 0.569 230 G N 0.191 108.828 108.800 -0.272 0.000 2.160 230 G HA2 -0.233 3.727 3.960 0.001 0.000 0.251 230 G HA3 -0.233 3.727 3.960 0.001 0.000 0.251 230 G C 0.095 174.852 174.900 -0.239 0.000 1.008 230 G CA -0.051 44.913 45.100 -0.228 0.000 0.724 230 G HN 0.379 nan 8.290 nan 0.000 0.514 231 H N -0.013 119.025 119.070 -0.054 0.000 2.488 231 H HA 0.426 4.983 4.556 0.002 0.000 0.347 231 H C 1.047 176.309 175.328 -0.109 0.000 1.174 231 H CA -0.427 55.576 56.048 -0.075 0.000 1.307 231 H CB 0.794 30.519 29.762 -0.062 0.000 1.517 231 H HN 0.319 nan 8.280 nan 0.000 0.554 232 N N 0.000 118.677 118.700 -0.039 0.000 1.763 232 N HA 0.000 4.740 4.740 0.001 0.000 0.220 232 N CA 0.000 52.886 53.050 -0.274 0.000 0.885 232 N CB 0.000 38.057 38.487 -0.717 0.000 1.341 232 N HN 0.000 nan 8.380 nan 0.000 0.667