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 1dbr_1_D DATA FIRST_RESID 6 DATA SEQUENCE IEDYGKGKGR IEPMYIPDNT FYNADDFLVP PHCKPYIDKI LLPGGLVKDR DATA SEQUENCE VEKLAYDIHR TYFGEELHII CILKGSRGFF NLLIDYLATI QKYSGRESSV DATA SEQUENCE PPFFEHYVRL XXXXXXXXXX XLTVLSDDLS IFRDKHVLIV EDIVDTGFTL DATA SEQUENCE TEFGERLKAV GPKSMRIATL VEKRTDRSNS LKGDFVGFSI EDVWIVGCCY DATA SEQUENCE DFNEMFRDFD HVAVLSDAAR KKFEKV 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 6 I HA 0.000 nan 4.170 nan 0.000 0.288 6 I C 0.000 176.140 176.117 0.038 0.000 1.063 6 I CA 0.000 61.317 61.300 0.028 0.000 1.566 6 I CB 0.000 37.991 38.000 -0.014 0.000 1.214 7 E N 2.098 122.317 120.200 0.033 0.000 2.160 7 E HA -0.136 4.217 4.350 0.004 0.000 0.195 7 E C 0.124 176.772 176.600 0.080 0.000 0.991 7 E CA 1.241 57.666 56.400 0.042 0.000 0.810 7 E CB -0.034 29.684 29.700 0.029 0.000 0.742 7 E HN 0.317 nan 8.360 nan 0.000 0.466 8 D N 0.291 120.738 120.400 0.079 0.000 2.344 8 D HA 0.063 4.705 4.640 0.004 0.000 0.253 8 D C -0.792 175.607 176.300 0.164 0.000 1.255 8 D CA 0.352 54.403 54.000 0.085 0.000 0.894 8 D CB 0.203 41.030 40.800 0.046 0.000 1.067 8 D HN 0.157 nan 8.370 nan 0.000 0.492 9 Y N -0.154 120.149 120.300 0.005 0.000 2.333 9 Y HA 0.383 4.935 4.550 0.004 0.000 0.319 9 Y C 0.635 176.545 175.900 0.017 0.000 1.200 9 Y CA -0.142 57.965 58.100 0.010 0.000 1.084 9 Y CB 1.234 39.698 38.460 0.007 0.000 1.268 9 Y HN 0.467 nan 8.280 nan 0.000 0.422 10 G N 4.580 113.048 108.800 -0.553 0.000 2.195 10 G HA2 -0.377 3.585 3.960 0.004 0.000 0.246 10 G HA3 -0.377 3.585 3.960 0.004 0.000 0.246 10 G C 0.739 175.544 174.900 -0.158 0.000 0.984 10 G CA 0.721 45.576 45.100 -0.408 0.000 0.633 10 G HN 0.915 nan 8.290 nan 0.000 0.525 11 K N 0.429 120.769 120.400 -0.101 0.000 2.334 11 K HA 0.490 4.813 4.320 0.004 0.000 0.195 11 K C 1.755 178.321 176.600 -0.056 0.000 1.045 11 K CA 1.252 57.509 56.287 -0.050 0.000 1.004 11 K CB -0.039 32.452 32.500 -0.015 0.000 0.837 11 K HN 1.630 nan 8.250 nan 0.000 0.510 12 G N 2.308 111.060 108.800 -0.080 0.000 2.249 12 G HA2 -0.420 3.542 3.960 0.004 0.000 0.273 12 G HA3 -0.420 3.542 3.960 0.004 0.000 0.273 12 G C 0.630 175.483 174.900 -0.078 0.000 1.036 12 G CA 0.813 45.858 45.100 -0.092 0.000 0.824 12 G HN 0.497 nan 8.290 nan 0.000 0.504 13 K N -0.506 119.859 120.400 -0.059 0.000 2.127 13 K HA -0.193 4.130 4.320 0.004 0.000 0.222 13 K C 1.757 178.325 176.600 -0.053 0.000 1.034 13 K CA 2.679 58.939 56.287 -0.046 0.000 0.955 13 K CB -0.490 31.993 32.500 -0.029 0.000 0.786 13 K HN 1.218 nan 8.250 nan 0.000 0.465 14 G N 0.083 108.838 108.800 -0.075 0.000 4.566 14 G HA2 0.231 4.194 3.960 0.004 0.000 0.276 14 G HA3 0.231 4.194 3.960 0.004 0.000 0.276 14 G C -0.981 173.856 174.900 -0.104 0.000 1.248 14 G CA -0.599 44.458 45.100 -0.072 0.000 0.858 14 G HN 0.355 nan 8.290 nan 0.000 0.549 15 R N -0.113 120.319 120.500 -0.114 0.000 2.541 15 R HA 0.680 5.022 4.340 0.004 0.000 0.263 15 R C -0.315 175.932 176.300 -0.088 0.000 1.112 15 R CA -0.731 55.278 56.100 -0.152 0.000 1.170 15 R CB 0.847 31.056 30.300 -0.151 0.000 1.167 15 R HN 0.026 nan 8.270 nan 0.000 0.582 16 I N 1.087 121.615 120.570 -0.070 0.000 2.359 16 I HA 0.220 4.393 4.170 0.004 0.000 0.294 16 I C 0.430 176.537 176.117 -0.017 0.000 0.987 16 I CA -0.824 60.461 61.300 -0.025 0.000 1.225 16 I CB 1.105 39.108 38.000 0.006 0.000 1.366 16 I HN 0.619 nan 8.210 nan 0.000 0.466 17 E N 6.510 126.705 120.200 -0.007 0.000 2.414 17 E HA 0.169 4.522 4.350 0.004 0.000 0.263 17 E C -1.985 174.624 176.600 0.016 0.000 1.000 17 E CA -1.167 55.238 56.400 0.008 0.000 0.914 17 E CB 0.335 30.044 29.700 0.016 0.000 0.948 17 E HN 0.371 nan 8.360 nan 0.000 0.444 18 P HA -0.026 nan 4.420 nan 0.000 0.271 18 P C -0.010 177.305 177.300 0.025 0.000 1.244 18 P CA -0.139 62.959 63.100 -0.003 0.000 0.793 18 P CB 0.482 32.189 31.700 0.012 0.000 0.984 19 M N 1.554 121.145 119.600 -0.015 0.000 2.200 19 M HA 0.143 4.626 4.480 0.004 0.000 0.355 19 M C -0.879 175.512 176.300 0.152 0.000 1.283 19 M CA -0.562 54.780 55.300 0.070 0.000 1.124 19 M CB 0.045 32.673 32.600 0.046 0.000 1.625 19 M HN 0.294 nan 8.290 nan 0.000 0.463 20 Y N 6.312 126.645 120.300 0.055 0.000 2.393 20 Y HA 0.398 4.951 4.550 0.004 0.000 0.338 20 Y C -0.928 174.998 175.900 0.043 0.000 1.029 20 Y CA -0.193 57.932 58.100 0.043 0.000 1.239 20 Y CB 0.399 38.868 38.460 0.015 0.000 1.170 20 Y HN 0.559 nan 8.280 nan 0.000 0.515 21 I N 9.915 130.190 120.570 -0.493 0.000 2.354 21 I HA 0.274 4.447 4.170 0.004 0.000 0.286 21 I C -2.285 173.488 176.117 -0.572 0.000 1.007 21 I CA -2.222 58.875 61.300 -0.339 0.000 1.167 21 I CB 1.549 39.429 38.000 -0.201 0.000 1.320 21 I HN 0.506 nan 8.210 nan 0.000 0.458 22 P HA 0.040 nan 4.420 nan 0.000 0.269 22 P C -0.693 176.465 177.300 -0.237 0.000 1.215 22 P CA -0.212 62.787 63.100 -0.168 0.000 0.780 22 P CB 0.451 32.187 31.700 0.060 0.000 0.898 23 D N 1.845 122.160 120.400 -0.142 0.000 2.443 23 D HA -0.084 4.559 4.640 0.004 0.000 0.234 23 D C 0.846 177.035 176.300 -0.185 0.000 1.172 23 D CA 0.646 54.563 54.000 -0.138 0.000 0.878 23 D CB -0.234 40.546 40.800 -0.033 0.000 1.204 23 D HN 0.431 nan 8.370 nan 0.000 0.453 24 N N -0.261 118.324 118.700 -0.191 0.000 2.696 24 N HA -0.198 4.545 4.740 0.004 0.000 0.249 24 N C -0.322 174.947 175.510 -0.402 0.000 1.090 24 N CA 0.950 53.947 53.050 -0.089 0.000 0.716 24 N CB -1.319 37.241 38.487 0.122 0.000 1.020 24 N HN 0.569 nan 8.380 nan 0.000 0.548 25 T N -1.721 112.240 114.554 -0.988 0.000 2.770 25 T HA 0.718 5.070 4.350 0.004 0.000 0.283 25 T C -0.310 173.772 174.700 -1.030 0.000 0.988 25 T CA -0.545 61.118 62.100 -0.727 0.000 0.957 25 T CB 0.902 69.531 68.868 -0.399 0.000 0.930 25 T HN 0.135 nan 8.240 nan 0.000 0.443 26 F N 1.099 120.944 119.950 -0.175 0.000 2.950 26 F HA 0.708 5.238 4.527 0.004 0.000 0.327 26 F C -1.055 174.580 175.800 -0.274 0.000 1.197 26 F CA -1.587 56.333 58.000 -0.134 0.000 0.954 26 F CB 1.065 40.045 39.000 -0.034 0.000 1.442 26 F HN 0.475 nan 8.300 nan 0.000 0.509 27 Y N -0.242 120.225 120.300 0.278 0.000 2.536 27 Y HA 0.467 5.020 4.550 0.004 0.000 0.347 27 Y C -0.597 175.429 175.900 0.211 0.000 1.000 27 Y CA -1.246 56.990 58.100 0.227 0.000 1.051 27 Y CB 1.514 40.157 38.460 0.305 0.000 1.259 27 Y HN 0.317 nan 8.280 nan 0.000 0.468 28 N N 0.653 119.551 118.700 0.330 0.000 2.455 28 N HA 0.339 5.081 4.740 0.004 0.000 0.280 28 N C 0.364 176.056 175.510 0.304 0.000 1.055 28 N CA -0.103 53.070 53.050 0.205 0.000 0.961 28 N CB 1.779 40.327 38.487 0.102 0.000 1.121 28 N HN 0.849 nan 8.380 nan 0.000 0.476 29 A N 1.324 124.297 122.820 0.256 0.000 2.168 29 A HA -0.107 4.215 4.320 0.004 0.000 0.215 29 A C 1.494 179.231 177.584 0.255 0.000 1.152 29 A CA 0.837 53.074 52.037 0.335 0.000 0.716 29 A CB -0.191 18.913 19.000 0.173 0.000 0.794 29 A HN 0.595 nan 8.150 nan 0.000 0.465 30 D N 0.411 120.891 120.400 0.133 0.000 2.178 30 D HA -0.114 4.529 4.640 0.004 0.000 0.201 30 D C 0.866 177.175 176.300 0.015 0.000 0.980 30 D CA 1.158 55.194 54.000 0.060 0.000 0.842 30 D CB -0.071 40.744 40.800 0.026 0.000 0.948 30 D HN 0.343 nan 8.370 nan 0.000 0.472 31 D N -1.164 119.202 120.400 -0.056 0.000 2.363 31 D HA 0.001 4.644 4.640 0.004 0.000 0.226 31 D C 0.016 175.960 176.300 -0.594 0.000 1.020 31 D CA 0.416 54.218 54.000 -0.330 0.000 0.892 31 D CB 0.181 40.712 40.800 -0.448 0.000 0.900 31 D HN 0.224 nan 8.370 nan 0.000 0.531 32 F N -0.521 119.420 119.950 -0.014 0.000 2.661 32 F HA 0.370 4.900 4.527 0.004 0.000 0.347 32 F C -0.090 175.738 175.800 0.047 0.000 1.086 32 F CA -1.382 56.604 58.000 -0.024 0.000 1.016 32 F CB 0.866 39.781 39.000 -0.143 0.000 1.368 32 F HN -0.377 nan 8.300 nan 0.000 0.505 33 L N 2.208 123.617 121.223 0.311 0.000 2.282 33 L HA 0.517 4.859 4.340 0.004 0.000 0.287 33 L C -0.826 176.231 176.870 0.312 0.000 1.075 33 L CA -0.303 54.678 54.840 0.236 0.000 0.839 33 L CB 0.224 42.400 42.059 0.195 0.000 1.219 33 L HN 0.307 nan 8.230 nan 0.000 0.434 34 V N 7.653 127.741 119.914 0.290 0.000 2.439 34 V HA 0.449 4.572 4.120 0.004 0.000 0.282 34 V C -1.902 174.334 176.094 0.235 0.000 1.039 34 V CA -1.488 61.018 62.300 0.344 0.000 0.913 34 V CB 1.485 33.447 31.823 0.232 0.000 0.983 34 V HN 0.699 nan 8.190 nan 0.000 0.460 35 P HA 0.232 nan 4.420 nan 0.000 0.271 35 P C -2.125 175.270 177.300 0.158 0.000 1.216 35 P CA -1.411 61.825 63.100 0.227 0.000 0.771 35 P CB 0.214 32.105 31.700 0.320 0.000 0.864 36 P HA -0.276 nan 4.420 nan 0.000 0.219 36 P C 1.249 178.684 177.300 0.225 0.000 1.151 36 P CA 1.752 64.970 63.100 0.197 0.000 0.850 36 P CB -0.475 31.341 31.700 0.194 0.000 0.784 37 H N -1.786 117.373 119.070 0.148 0.000 2.502 37 H HA 0.077 4.635 4.556 0.004 0.000 0.283 37 H C 1.246 176.733 175.328 0.265 0.000 1.015 37 H CA 1.428 57.583 56.048 0.178 0.000 1.298 37 H CB -1.175 28.654 29.762 0.112 0.000 1.411 37 H HN 0.246 nan 8.280 nan 0.000 0.556 38 C N 0.385 119.537 119.300 -0.247 0.000 3.070 38 C HA 0.331 4.794 4.460 0.004 0.000 0.280 38 C C 2.466 177.544 174.990 0.148 0.000 1.264 38 C CA -0.527 58.532 59.018 0.070 0.000 1.690 38 C CB -0.053 27.625 27.740 -0.104 0.000 2.049 38 C HN 0.321 nan 8.230 nan 0.000 0.636 39 K N 3.263 123.692 120.400 0.049 0.000 2.044 39 K HA -0.213 4.110 4.320 0.004 0.000 0.224 39 K C -1.178 175.413 176.600 -0.014 0.000 1.056 39 K CA 2.599 58.903 56.287 0.028 0.000 0.962 39 K CB -1.316 31.217 32.500 0.055 0.000 0.730 39 K HN 0.397 nan 8.250 nan 0.000 0.453 40 P HA 0.035 nan 4.420 nan 0.000 0.258 40 P C -0.398 176.561 177.300 -0.568 0.000 1.403 40 P CA 0.740 63.651 63.100 -0.315 0.000 0.826 40 P CB -0.080 31.369 31.700 -0.419 0.000 1.414 41 Y N -0.452 119.843 120.300 -0.009 0.000 2.441 41 Y HA 0.231 4.783 4.550 0.004 0.000 0.266 41 Y C 1.232 177.042 175.900 -0.150 0.000 1.093 41 Y CA -0.641 57.454 58.100 -0.009 0.000 1.246 41 Y CB 0.580 39.165 38.460 0.208 0.000 1.262 41 Y HN -0.111 nan 8.280 nan 0.000 0.518 42 I N -0.117 120.404 120.570 -0.081 0.000 2.307 42 I HA 0.297 4.469 4.170 0.004 0.000 0.289 42 I C 0.147 176.195 176.117 -0.115 0.000 1.021 42 I CA 0.101 61.291 61.300 -0.184 0.000 1.224 42 I CB 1.231 39.010 38.000 -0.368 0.000 1.376 42 I HN 0.140 nan 8.210 nan 0.000 0.470 43 D N 6.002 126.333 120.400 -0.114 0.000 2.262 43 D HA 0.095 4.738 4.640 0.004 0.000 0.212 43 D C 0.086 176.343 176.300 -0.072 0.000 0.964 43 D CA 1.029 54.975 54.000 -0.090 0.000 0.875 43 D CB 0.704 41.436 40.800 -0.114 0.000 0.996 43 D HN 0.583 nan 8.370 nan 0.000 0.497 44 K N 0.403 120.742 120.400 -0.100 0.000 2.345 44 K HA 0.421 4.744 4.320 0.004 0.000 0.255 44 K C -0.818 175.802 176.600 0.032 0.000 0.934 44 K CA -0.733 55.511 56.287 -0.072 0.000 0.801 44 K CB 2.686 35.008 32.500 -0.297 0.000 1.137 44 K HN -0.070 nan 8.250 nan 0.000 0.424 45 I N 3.594 124.251 120.570 0.145 0.000 2.385 45 I HA 0.066 4.238 4.170 0.004 0.000 0.294 45 I C 0.688 176.960 176.117 0.258 0.000 0.988 45 I CA -0.156 61.223 61.300 0.133 0.000 1.265 45 I CB 1.361 39.326 38.000 -0.058 0.000 1.388 45 I HN 0.582 nan 8.210 nan 0.000 0.480 46 L N 7.353 128.674 121.223 0.165 0.000 2.349 46 L HA 0.391 4.733 4.340 0.004 0.000 0.200 46 L C -0.388 176.488 176.870 0.011 0.000 1.064 46 L CA 1.239 56.167 54.840 0.146 0.000 0.821 46 L CB 0.320 42.408 42.059 0.048 0.000 1.027 46 L HN 0.287 nan 8.230 nan 0.000 0.476 47 L N 1.728 122.875 121.223 -0.126 0.000 2.343 47 L HA 0.553 4.895 4.340 0.004 0.000 0.278 47 L C -2.374 174.371 176.870 -0.209 0.000 0.996 47 L CA -2.073 52.607 54.840 -0.267 0.000 0.831 47 L CB 0.945 42.713 42.059 -0.485 0.000 1.232 47 L HN -0.065 nan 8.230 nan 0.000 0.413 48 P HA 0.203 nan 4.420 nan 0.000 0.274 48 P C 0.852 178.142 177.300 -0.016 0.000 1.231 48 P CA -0.093 62.875 63.100 -0.220 0.000 0.790 48 P CB 1.015 32.524 31.700 -0.318 0.000 0.951 49 G N 1.933 110.833 108.800 0.167 0.000 2.446 49 G HA2 -0.256 3.706 3.960 0.004 0.000 0.217 49 G HA3 -0.256 3.706 3.960 0.004 0.000 0.217 49 G C 1.724 176.612 174.900 -0.019 0.000 1.168 49 G CA 1.066 46.080 45.100 -0.143 0.000 0.771 49 G HN 0.617 nan 8.290 nan 0.000 0.551 50 G N 0.531 109.353 108.800 0.038 0.000 2.442 50 G HA2 -0.197 3.765 3.960 0.004 0.000 0.219 50 G HA3 -0.197 3.765 3.960 0.004 0.000 0.219 50 G C 1.715 176.662 174.900 0.078 0.000 1.141 50 G CA 0.776 45.913 45.100 0.062 0.000 0.763 50 G HN 0.392 nan 8.290 nan 0.000 0.554 51 L N 0.452 121.715 121.223 0.067 0.000 1.994 51 L HA -0.100 4.243 4.340 0.004 0.000 0.208 51 L C 2.986 180.012 176.870 0.261 0.000 1.071 51 L CA 1.380 56.296 54.840 0.127 0.000 0.745 51 L CB -0.450 41.645 42.059 0.060 0.000 0.892 51 L HN 0.163 nan 8.230 nan 0.000 0.431 52 V N 0.377 120.436 119.914 0.241 0.000 2.231 52 V HA -0.373 3.750 4.120 0.004 0.000 0.248 52 V C 2.549 178.780 176.094 0.227 0.000 1.054 52 V CA 2.313 64.813 62.300 0.333 0.000 1.015 52 V CB -0.554 31.366 31.823 0.162 0.000 0.638 52 V HN 0.423 nan 8.190 nan 0.000 0.444 53 K N -0.368 120.134 120.400 0.171 0.000 2.063 53 K HA -0.187 4.136 4.320 0.004 0.000 0.208 53 K C 1.900 178.591 176.600 0.152 0.000 1.048 53 K CA 1.731 58.143 56.287 0.208 0.000 0.928 53 K CB -0.307 32.305 32.500 0.187 0.000 0.713 53 K HN 0.488 nan 8.250 nan 0.000 0.442 54 D N -0.305 120.154 120.400 0.097 0.000 2.117 54 D HA -0.143 4.499 4.640 0.004 0.000 0.197 54 D C 1.970 178.238 176.300 -0.054 0.000 0.987 54 D CA 0.935 54.944 54.000 0.016 0.000 0.829 54 D CB -0.049 40.775 40.800 0.040 0.000 0.961 54 D HN -0.004 nan 8.370 nan 0.000 0.460 55 R N 1.106 121.598 120.500 -0.014 0.000 2.070 55 R HA -0.080 4.263 4.340 0.004 0.000 0.233 55 R C 2.160 178.373 176.300 -0.146 0.000 1.137 55 R CA 1.032 57.050 56.100 -0.136 0.000 0.945 55 R CB -0.957 29.172 30.300 -0.285 0.000 0.845 55 R HN 0.041 nan 8.270 nan 0.000 0.430 56 V N 1.445 121.326 119.914 -0.055 0.000 2.568 56 V HA -0.215 3.907 4.120 0.004 0.000 0.253 56 V C 2.371 178.340 176.094 -0.209 0.000 1.072 56 V CA 2.160 64.473 62.300 0.022 0.000 1.084 56 V CB -0.648 31.330 31.823 0.258 0.000 0.676 56 V HN 0.521 nan 8.190 nan 0.000 0.469 57 E N 0.701 120.603 120.200 -0.497 0.000 2.051 57 E HA -0.319 4.034 4.350 0.004 0.000 0.192 57 E C 2.223 178.560 176.600 -0.439 0.000 0.991 57 E CA 1.693 57.483 56.400 -1.017 0.000 0.799 57 E CB -0.081 29.106 29.700 -0.854 0.000 0.748 57 E HN 0.488 nan 8.360 nan 0.000 0.449 58 K N 0.817 121.072 120.400 -0.242 0.000 2.063 58 K HA -0.121 4.201 4.320 0.004 0.000 0.208 58 K C 2.142 178.743 176.600 0.000 0.000 1.048 58 K CA 1.173 57.402 56.287 -0.097 0.000 0.928 58 K CB -0.433 32.020 32.500 -0.078 0.000 0.713 58 K HN 0.206 nan 8.250 nan 0.000 0.442 59 L N -0.131 121.070 121.223 -0.038 0.000 2.079 59 L HA -0.211 4.131 4.340 0.004 0.000 0.210 59 L C 2.356 179.185 176.870 -0.068 0.000 1.081 59 L CA 1.569 56.409 54.840 -0.001 0.000 0.752 59 L CB -0.690 41.402 42.059 0.054 0.000 0.896 59 L HN 0.395 nan 8.230 nan 0.000 0.433 60 A N -1.009 121.769 122.820 -0.070 0.000 1.873 60 A HA -0.285 4.037 4.320 0.004 0.000 0.215 60 A C 2.107 179.691 177.584 0.001 0.000 1.186 60 A CA 1.288 53.283 52.037 -0.071 0.000 0.616 60 A CB -0.925 18.055 19.000 -0.033 0.000 0.823 60 A HN 0.426 nan 8.150 nan 0.000 0.442 61 Y N 1.401 121.641 120.300 -0.100 0.000 2.165 61 Y HA -0.258 4.294 4.550 0.003 0.000 0.286 61 Y C 1.935 177.850 175.900 0.026 0.000 1.155 61 Y CA 1.930 60.003 58.100 -0.044 0.000 1.164 61 Y CB -0.287 38.123 38.460 -0.083 0.000 0.978 61 Y HN 0.382 nan 8.280 nan 0.000 0.513 62 D N 0.038 120.463 120.400 0.041 0.000 2.087 62 D HA -0.228 4.414 4.640 0.004 0.000 0.192 62 D C 2.403 178.674 176.300 -0.050 0.000 0.993 62 D CA 2.061 56.083 54.000 0.036 0.000 0.828 62 D CB -0.548 40.370 40.800 0.196 0.000 0.968 62 D HN 0.410 nan 8.370 nan 0.000 0.448 63 I N 0.197 120.630 120.570 -0.229 0.000 2.163 63 I HA -0.310 3.863 4.170 0.004 0.000 0.243 63 I C 2.421 178.507 176.117 -0.051 0.000 1.085 63 I CA 1.325 62.423 61.300 -0.336 0.000 1.347 63 I CB -0.326 37.366 38.000 -0.513 0.000 1.044 63 I HN 0.132 nan 8.210 nan 0.000 0.408 64 H N 1.185 120.183 119.070 -0.120 0.000 2.321 64 H HA -0.114 4.444 4.556 0.003 0.000 0.300 64 H C 2.411 177.708 175.328 -0.052 0.000 1.087 64 H CA 1.630 57.658 56.048 -0.033 0.000 1.319 64 H CB 0.036 29.764 29.762 -0.056 0.000 1.379 64 H HN 0.040 nan 8.280 nan 0.000 0.501 65 R N -0.359 120.044 120.500 -0.161 0.000 2.152 65 R HA -0.087 4.256 4.340 0.004 0.000 0.232 65 R C 2.149 178.346 176.300 -0.172 0.000 1.117 65 R CA 1.506 57.469 56.100 -0.229 0.000 0.981 65 R CB -0.316 29.793 30.300 -0.317 0.000 0.870 65 R HN 0.441 nan 8.270 nan 0.000 0.451 66 T N -0.214 114.238 114.554 -0.170 0.000 2.737 66 T HA -0.122 4.230 4.350 0.004 0.000 0.265 66 T C 0.685 175.152 174.700 -0.389 0.000 1.038 66 T CA 1.296 63.233 62.100 -0.272 0.000 1.144 66 T CB -0.124 68.524 68.868 -0.367 0.000 0.866 66 T HN 0.247 nan 8.240 nan 0.000 0.434 67 Y N -0.117 120.112 120.300 -0.118 0.000 2.708 67 Y HA 0.432 4.984 4.550 0.004 0.000 0.287 67 Y C 0.046 175.850 175.900 -0.159 0.000 1.145 67 Y CA -1.845 56.144 58.100 -0.185 0.000 1.249 67 Y CB -0.445 37.895 38.460 -0.200 0.000 1.152 67 Y HN 0.125 nan 8.280 nan 0.000 0.532 68 F N 1.293 121.141 119.950 -0.170 0.000 2.578 68 F HA 0.403 4.931 4.527 0.003 0.000 0.376 68 F C 1.346 177.089 175.800 -0.095 0.000 1.085 68 F CA 1.030 58.895 58.000 -0.225 0.000 1.260 68 F CB 0.567 39.320 39.000 -0.411 0.000 1.095 68 F HN 0.377 nan 8.300 nan 0.000 0.573 69 G N 3.453 111.553 108.800 -1.167 0.000 2.147 69 G HA2 -0.224 3.739 3.960 0.004 0.000 0.244 69 G HA3 -0.224 3.739 3.960 0.004 0.000 0.244 69 G C -0.277 174.460 174.900 -0.271 0.000 1.005 69 G CA 0.072 44.751 45.100 -0.701 0.000 0.713 69 G HN 0.654 nan 8.290 nan 0.000 0.515 70 E N -0.463 119.613 120.200 -0.206 0.000 2.331 70 E HA 0.275 4.628 4.350 0.004 0.000 0.275 70 E C -0.600 176.033 176.600 0.055 0.000 0.895 70 E CA -0.835 55.572 56.400 0.012 0.000 0.753 70 E CB 1.779 31.557 29.700 0.131 0.000 1.216 70 E HN 0.327 nan 8.360 nan 0.000 0.434 71 E N 2.270 122.567 120.200 0.162 0.000 2.417 71 E HA 0.095 4.448 4.350 0.004 0.000 0.261 71 E C -0.878 175.882 176.600 0.266 0.000 1.000 71 E CA 0.196 56.731 56.400 0.225 0.000 0.919 71 E CB 0.604 30.530 29.700 0.376 0.000 0.955 71 E HN 0.198 nan 8.360 nan 0.000 0.455 72 L N 5.878 127.156 121.223 0.092 0.000 2.356 72 L HA 0.331 4.674 4.340 0.004 0.000 0.277 72 L C -1.075 175.842 176.870 0.078 0.000 0.996 72 L CA -0.688 54.135 54.840 -0.027 0.000 0.822 72 L CB 1.244 43.152 42.059 -0.251 0.000 1.256 72 L HN 0.683 nan 8.230 nan 0.000 0.413 73 H N 6.572 125.721 119.070 0.132 0.000 2.638 73 H HA 0.401 4.960 4.556 0.004 0.000 0.303 73 H C -0.369 175.032 175.328 0.123 0.000 1.034 73 H CA -0.535 55.679 56.048 0.278 0.000 1.225 73 H CB 1.738 31.672 29.762 0.287 0.000 1.394 73 H HN 0.462 nan 8.280 nan 0.000 0.477 74 I N 5.089 125.819 120.570 0.268 0.000 2.396 74 I HA 0.261 4.433 4.170 0.004 0.000 0.292 74 I C 0.241 176.498 176.117 0.232 0.000 0.999 74 I CA -0.470 60.942 61.300 0.186 0.000 1.310 74 I CB 1.450 39.529 38.000 0.132 0.000 1.404 74 I HN 0.361 nan 8.210 nan 0.000 0.496 75 I N 5.189 125.815 120.570 0.093 0.000 2.498 75 I HA 0.236 4.408 4.170 0.004 0.000 0.290 75 I C -0.502 175.474 176.117 -0.234 0.000 1.032 75 I CA -0.493 60.778 61.300 -0.048 0.000 1.073 75 I CB 2.302 40.298 38.000 -0.007 0.000 1.251 75 I HN 0.541 nan 8.210 nan 0.000 0.426 76 C N 7.729 126.669 119.300 -0.600 0.000 2.281 76 C HA 0.412 4.875 4.460 0.004 0.000 0.336 76 C C 0.534 175.312 174.990 -0.353 0.000 1.217 76 C CA -0.643 57.938 59.018 -0.729 0.000 1.730 76 C CB -0.840 26.056 27.740 -1.408 0.000 2.338 76 C HN 0.506 nan 8.230 nan 0.000 0.521 77 I N 7.721 128.154 120.570 -0.229 0.000 2.460 77 I HA 0.055 4.228 4.170 0.004 0.000 0.297 77 I C 0.675 176.719 176.117 -0.120 0.000 1.139 77 I CA 0.429 61.622 61.300 -0.177 0.000 1.340 77 I CB -0.314 37.598 38.000 -0.146 0.000 1.444 77 I HN 0.644 nan 8.210 nan 0.000 0.557 78 L N 7.652 128.825 121.223 -0.082 0.000 2.461 78 L HA 0.035 4.377 4.340 0.004 0.000 0.272 78 L C 0.957 177.809 176.870 -0.029 0.000 1.197 78 L CA 0.986 55.808 54.840 -0.029 0.000 0.836 78 L CB 0.310 42.385 42.059 0.026 0.000 1.105 78 L HN 0.636 nan 8.230 nan 0.000 0.477 79 K N 1.405 121.796 120.400 -0.016 0.000 8.183 79 K HA -0.128 4.195 4.320 0.004 0.000 0.222 79 K C 0.951 177.543 176.600 -0.013 0.000 1.554 79 K CA 1.319 57.599 56.287 -0.011 0.000 1.022 79 K CB -1.909 30.587 32.500 -0.008 0.000 0.390 79 K HN 0.658 nan 8.250 nan 0.000 0.487 80 G N 0.433 109.219 108.800 -0.024 0.000 2.403 80 G HA2 -0.090 3.873 3.960 0.004 0.000 0.216 80 G HA3 -0.090 3.873 3.960 0.004 0.000 0.216 80 G C 1.156 176.024 174.900 -0.054 0.000 1.154 80 G CA 1.424 46.493 45.100 -0.053 0.000 0.784 80 G HN 0.373 nan 8.290 nan 0.000 0.538 81 S N 0.448 116.136 115.700 -0.021 0.000 2.547 81 S HA 0.013 4.485 4.470 0.004 0.000 0.235 81 S C 2.234 176.886 174.600 0.087 0.000 0.980 81 S CA 0.065 58.288 58.200 0.039 0.000 0.941 81 S CB -0.128 63.074 63.200 0.004 0.000 0.763 81 S HN 0.247 nan 8.310 nan 0.000 0.532 82 R N 1.635 122.164 120.500 0.048 0.000 2.153 82 R HA -0.159 4.183 4.340 0.004 0.000 0.252 82 R C 2.183 178.566 176.300 0.137 0.000 1.158 82 R CA 1.930 58.085 56.100 0.091 0.000 0.975 82 R CB -1.149 29.183 30.300 0.053 0.000 0.871 82 R HN 0.518 nan 8.270 nan 0.000 0.450 83 G N -0.300 108.568 108.800 0.113 0.000 2.404 83 G HA2 -0.235 3.728 3.960 0.004 0.000 0.213 83 G HA3 -0.235 3.728 3.960 0.004 0.000 0.213 83 G C 1.348 176.375 174.900 0.211 0.000 1.189 83 G CA 0.262 45.437 45.100 0.125 0.000 0.796 83 G HN 0.312 nan 8.290 nan 0.000 0.532 84 F N 1.567 121.544 119.950 0.044 0.000 2.026 84 F HA -0.044 4.485 4.527 0.004 0.000 0.296 84 F C 2.254 178.087 175.800 0.054 0.000 1.133 84 F CA 1.081 59.115 58.000 0.058 0.000 1.188 84 F CB -1.177 37.858 39.000 0.059 0.000 0.968 84 F HN 0.162 nan 8.300 nan 0.000 0.476 85 F N 1.601 121.456 119.950 -0.159 0.000 2.115 85 F HA -0.324 4.205 4.527 0.004 0.000 0.300 85 F C 2.290 177.953 175.800 -0.228 0.000 1.092 85 F CA 2.306 60.108 58.000 -0.330 0.000 1.245 85 F CB -0.778 38.098 39.000 -0.206 0.000 0.995 85 F HN 0.022 nan 8.300 nan 0.000 0.481 86 N N 0.523 119.222 118.700 -0.002 0.000 2.106 86 N HA -0.147 4.596 4.740 0.004 0.000 0.188 86 N C 1.885 177.297 175.510 -0.163 0.000 1.029 86 N CA 1.256 54.273 53.050 -0.054 0.000 0.848 86 N CB -0.585 37.960 38.487 0.097 0.000 1.007 86 N HN 0.245 nan 8.380 nan 0.000 0.423 87 L N 1.292 122.475 121.223 -0.068 0.000 1.970 87 L HA -0.105 4.237 4.340 0.004 0.000 0.212 87 L C 2.368 179.165 176.870 -0.120 0.000 1.071 87 L CA 1.099 55.904 54.840 -0.057 0.000 0.751 87 L CB -1.441 40.716 42.059 0.163 0.000 0.889 87 L HN 0.121 nan 8.230 nan 0.000 0.432 88 L N -0.220 120.923 121.223 -0.133 0.000 1.965 88 L HA -0.303 4.040 4.340 0.004 0.000 0.226 88 L C 2.482 179.088 176.870 -0.440 0.000 1.083 88 L CA 2.653 57.329 54.840 -0.274 0.000 0.790 88 L CB -0.617 41.084 42.059 -0.597 0.000 0.898 88 L HN 0.434 nan 8.230 nan 0.000 0.439 89 I N -3.194 116.923 120.570 -0.756 0.000 2.315 89 I HA -0.282 3.891 4.170 0.004 0.000 0.251 89 I C 2.261 178.071 176.117 -0.513 0.000 1.125 89 I CA 1.988 62.715 61.300 -0.955 0.000 1.392 89 I CB -1.008 36.221 38.000 -1.285 0.000 1.065 89 I HN 0.461 nan 8.210 nan 0.000 0.424 90 D N 1.032 121.214 120.400 -0.364 0.000 2.078 90 D HA -0.266 4.376 4.640 0.004 0.000 0.193 90 D C 2.166 178.313 176.300 -0.254 0.000 0.990 90 D CA 1.961 55.787 54.000 -0.291 0.000 0.827 90 D CB -0.330 40.247 40.800 -0.371 0.000 0.975 90 D HN 0.461 nan 8.370 nan 0.000 0.451 91 Y N 0.970 121.181 120.300 -0.149 0.000 2.114 91 Y HA -0.150 4.402 4.550 0.004 0.000 0.282 91 Y C 2.688 178.521 175.900 -0.111 0.000 1.165 91 Y CA 0.823 58.856 58.100 -0.112 0.000 1.148 91 Y CB -0.768 37.639 38.460 -0.088 0.000 0.972 91 Y HN 0.022 nan 8.280 nan 0.000 0.504 92 L N -1.005 120.220 121.223 0.004 0.000 2.042 92 L HA -0.288 4.055 4.340 0.004 0.000 0.210 92 L C 2.658 179.596 176.870 0.112 0.000 1.076 92 L CA 1.217 56.079 54.840 0.037 0.000 0.749 92 L CB -0.870 41.152 42.059 -0.062 0.000 0.893 92 L HN 0.245 nan 8.230 nan 0.000 0.432 93 A N -0.651 122.236 122.820 0.112 0.000 1.851 93 A HA -0.298 4.025 4.320 0.004 0.000 0.216 93 A C 2.456 180.023 177.584 -0.028 0.000 1.195 93 A CA 2.637 54.755 52.037 0.135 0.000 0.622 93 A CB -1.190 17.886 19.000 0.128 0.000 0.831 93 A HN 0.434 nan 8.150 nan 0.000 0.444 94 T N -0.863 113.632 114.554 -0.098 0.000 2.867 94 T HA -0.077 4.276 4.350 0.004 0.000 0.268 94 T C 1.774 176.282 174.700 -0.320 0.000 1.057 94 T CA 1.497 63.432 62.100 -0.275 0.000 1.136 94 T CB -0.589 68.088 68.868 -0.318 0.000 0.874 94 T HN 0.367 nan 8.240 nan 0.000 0.466 95 I N 0.795 121.301 120.570 -0.107 0.000 2.179 95 I HA -0.156 4.016 4.170 0.004 0.000 0.242 95 I C 2.841 178.901 176.117 -0.095 0.000 1.088 95 I CA 1.833 63.072 61.300 -0.103 0.000 1.357 95 I CB -0.548 37.372 38.000 -0.133 0.000 1.051 95 I HN 0.395 nan 8.210 nan 0.000 0.409 96 Q N 1.639 121.457 119.800 0.030 0.000 2.224 96 Q HA -0.245 4.098 4.340 0.004 0.000 0.203 96 Q C 2.168 178.219 176.000 0.085 0.000 0.970 96 Q CA 1.543 57.457 55.803 0.186 0.000 0.865 96 Q CB -0.011 28.883 28.738 0.260 0.000 0.922 96 Q HN 0.371 nan 8.270 nan 0.000 0.445 97 K N -1.000 119.361 120.400 -0.065 0.000 2.155 97 K HA -0.141 4.182 4.320 0.004 0.000 0.203 97 K C 0.985 177.614 176.600 0.048 0.000 1.052 97 K CA 1.003 57.236 56.287 -0.090 0.000 0.948 97 K CB 0.089 32.438 32.500 -0.252 0.000 0.728 97 K HN 0.260 nan 8.250 nan 0.000 0.448 98 Y N 0.632 120.950 120.300 0.031 0.000 2.503 98 Y HA 0.029 4.581 4.550 0.003 0.000 0.278 98 Y C 2.544 178.450 175.900 0.010 0.000 1.111 98 Y CA 0.346 58.455 58.100 0.014 0.000 1.270 98 Y CB -0.563 37.897 38.460 0.001 0.000 1.063 98 Y HN 0.200 nan 8.280 nan 0.000 0.548 99 S N 0.316 116.109 115.700 0.156 0.000 2.399 99 S HA -0.246 4.226 4.470 0.004 0.000 0.235 99 S C 2.284 176.926 174.600 0.070 0.000 1.063 99 S CA 2.079 60.330 58.200 0.084 0.000 1.070 99 S CB -0.983 62.242 63.200 0.041 0.000 0.904 99 S HN 0.731 nan 8.310 nan 0.000 0.456 100 G N 0.752 109.609 108.800 0.096 0.000 2.196 100 G HA2 -0.373 3.590 3.960 0.004 0.000 0.268 100 G HA3 -0.373 3.590 3.960 0.004 0.000 0.268 100 G C 0.206 175.142 174.900 0.061 0.000 0.975 100 G CA 0.683 45.827 45.100 0.072 0.000 0.648 100 G HN 0.921 nan 8.290 nan 0.000 0.538 101 R N 1.023 121.556 120.500 0.056 0.000 2.265 101 R HA 0.519 4.862 4.340 0.004 0.000 0.319 101 R C 0.323 176.736 176.300 0.188 0.000 1.006 101 R CA -0.538 55.594 56.100 0.054 0.000 0.880 101 R CB 0.536 30.755 30.300 -0.135 0.000 1.077 101 R HN 0.290 nan 8.270 nan 0.000 0.454 102 E N 1.488 121.795 120.200 0.178 0.000 2.373 102 E HA 0.136 4.488 4.350 0.004 0.000 0.263 102 E C -1.112 175.637 176.600 0.248 0.000 1.073 102 E CA 0.173 56.682 56.400 0.181 0.000 0.894 102 E CB 1.435 31.199 29.700 0.106 0.000 1.008 102 E HN 0.532 nan 8.360 nan 0.000 0.420 103 S N 1.187 116.975 115.700 0.147 0.000 2.626 103 S HA 0.148 4.620 4.470 0.004 0.000 0.275 103 S C -0.607 173.971 174.600 -0.037 0.000 1.175 103 S CA -0.611 57.585 58.200 -0.008 0.000 0.982 103 S CB 1.338 64.415 63.200 -0.205 0.000 1.093 103 S HN 0.242 nan 8.310 nan 0.000 0.472 104 S N 3.087 118.758 115.700 -0.048 0.000 2.677 104 S HA 0.375 4.847 4.470 0.004 0.000 0.246 104 S C -0.211 174.353 174.600 -0.060 0.000 1.005 104 S CA -0.143 58.035 58.200 -0.037 0.000 1.062 104 S CB -0.228 62.965 63.200 -0.012 0.000 0.778 104 S HN 0.639 nan 8.310 nan 0.000 0.461 105 V N 2.679 122.527 119.914 -0.109 0.000 2.925 105 V HA 0.525 4.647 4.120 0.004 0.000 0.311 105 V C -2.417 173.551 176.094 -0.210 0.000 1.104 105 V CA -2.238 59.983 62.300 -0.132 0.000 0.954 105 V CB 2.418 34.165 31.823 -0.126 0.000 1.022 105 V HN 0.123 nan 8.190 nan 0.000 0.427 106 P HA 0.208 nan 4.420 nan 0.000 0.269 106 P C -2.346 174.667 177.300 -0.479 0.000 1.209 106 P CA -1.031 61.789 63.100 -0.466 0.000 0.776 106 P CB 0.212 31.456 31.700 -0.760 0.000 0.876 107 P HA -0.082 nan 4.420 nan 0.000 0.219 107 P C 0.070 177.359 177.300 -0.018 0.000 1.146 107 P CA 1.537 64.588 63.100 -0.082 0.000 0.808 107 P CB -0.227 31.619 31.700 0.243 0.000 0.779 108 F N -4.782 114.910 119.950 -0.430 0.000 2.978 108 F HA 0.595 5.125 4.527 0.005 0.000 0.324 108 F C -1.663 173.706 175.800 -0.718 0.000 1.157 108 F CA -1.930 55.793 58.000 -0.461 0.000 0.879 108 F CB 0.111 38.935 39.000 -0.293 0.000 1.364 108 F HN -0.432 nan 8.300 nan 0.000 0.465 109 F N 1.132 121.025 119.950 -0.094 0.000 2.553 109 F HA 0.472 5.001 4.527 0.004 0.000 0.335 109 F C -0.299 175.464 175.800 -0.061 0.000 1.148 109 F CA -0.911 56.953 58.000 -0.227 0.000 0.963 109 F CB 1.858 40.529 39.000 -0.548 0.000 1.217 109 F HN 0.564 nan 8.300 nan 0.000 0.441 110 E N 3.061 123.349 120.200 0.146 0.000 2.374 110 E HA 0.452 4.805 4.350 0.004 0.000 0.260 110 E C -0.916 175.552 176.600 -0.220 0.000 1.101 110 E CA -0.479 55.995 56.400 0.123 0.000 0.907 110 E CB 1.000 30.865 29.700 0.275 0.000 1.014 110 E HN 0.505 nan 8.360 nan 0.000 0.427 111 H N 0.446 119.509 119.070 -0.011 0.000 3.085 111 H HA 0.216 4.775 4.556 0.004 0.000 0.356 111 H C -1.431 173.698 175.328 -0.332 0.000 1.178 111 H CA -0.667 55.416 56.048 0.059 0.000 1.214 111 H CB 0.914 30.831 29.762 0.258 0.000 1.881 111 H HN 0.527 nan 8.280 nan 0.000 0.538 112 Y N 0.519 120.901 120.300 0.137 0.000 2.485 112 Y HA 0.479 5.031 4.550 0.004 0.000 0.345 112 Y C 0.262 176.168 175.900 0.010 0.000 0.998 112 Y CA -0.829 57.270 58.100 -0.001 0.000 1.059 112 Y CB 2.406 40.846 38.460 -0.034 0.000 1.234 112 Y HN 0.451 nan 8.280 nan 0.000 0.461 113 V N 0.215 120.174 119.914 0.074 0.000 3.147 113 V HA 0.744 4.867 4.120 0.004 0.000 0.306 113 V C -1.276 174.795 176.094 -0.039 0.000 1.209 113 V CA -1.092 61.205 62.300 -0.005 0.000 1.023 113 V CB 2.509 34.270 31.823 -0.105 0.000 1.059 113 V HN 0.852 nan 8.190 nan 0.000 0.435 114 R N 1.794 122.267 120.500 -0.045 0.000 2.919 114 R HA 0.720 5.062 4.340 0.004 0.000 0.260 114 R C -1.325 174.937 176.300 -0.063 0.000 1.067 114 R CA -0.960 55.115 56.100 -0.042 0.000 1.003 114 R CB 1.843 32.135 30.300 -0.014 0.000 1.192 114 R HN 0.618 nan 8.270 nan 0.000 0.488 128 T N 1.181 115.801 114.554 0.109 0.000 2.940 128 T HA 0.693 5.045 4.350 0.004 0.000 0.288 128 T C -0.758 173.927 174.700 -0.025 0.000 1.033 128 T CA -0.484 61.630 62.100 0.023 0.000 1.033 128 T CB 1.897 70.822 68.868 0.095 0.000 1.079 128 T HN 0.497 nan 8.240 nan 0.000 0.496 129 V N 5.536 125.408 119.914 -0.071 0.000 2.607 129 V HA 0.641 4.764 4.120 0.004 0.000 0.289 129 V C -0.502 175.576 176.094 -0.027 0.000 1.053 129 V CA -0.880 61.335 62.300 -0.142 0.000 0.996 129 V CB 1.062 32.600 31.823 -0.474 0.000 0.995 129 V HN 0.857 nan 8.190 nan 0.000 0.476 130 L N 6.286 127.483 121.223 -0.043 0.000 2.298 130 L HA 0.731 5.073 4.340 0.004 0.000 0.284 130 L C -0.437 176.447 176.870 0.023 0.000 1.013 130 L CA 0.573 55.421 54.840 0.013 0.000 0.824 130 L CB 0.727 42.790 42.059 0.006 0.000 1.221 130 L HN 1.019 nan 8.230 nan 0.000 0.418 131 S N 3.062 118.812 115.700 0.083 0.000 2.627 131 S HA 0.577 5.050 4.470 0.004 0.000 0.283 131 S C -0.330 174.322 174.600 0.087 0.000 1.127 131 S CA -0.546 57.723 58.200 0.114 0.000 0.863 131 S CB 1.496 64.840 63.200 0.240 0.000 1.121 131 S HN 0.748 nan 8.310 nan 0.000 0.479 132 D N 1.102 121.545 120.400 0.073 0.000 2.045 132 D HA 0.158 4.800 4.640 0.004 0.000 0.280 132 D C -0.352 175.944 176.300 -0.007 0.000 1.117 132 D CA 0.006 54.023 54.000 0.028 0.000 1.001 132 D CB 0.067 40.880 40.800 0.022 0.000 1.159 132 D HN 0.588 nan 8.370 nan 0.000 0.477 133 D N -0.742 119.622 120.400 -0.060 0.000 2.308 133 D HA 0.092 4.734 4.640 0.004 0.000 0.251 133 D C 0.123 176.291 176.300 -0.221 0.000 1.127 133 D CA -0.035 53.901 54.000 -0.107 0.000 0.876 133 D CB 0.644 41.378 40.800 -0.111 0.000 1.176 133 D HN 0.241 nan 8.370 nan 0.000 0.446 134 L N 2.758 123.861 121.223 -0.200 0.000 2.592 134 L HA 0.069 4.411 4.340 0.004 0.000 0.227 134 L C 1.847 178.488 176.870 -0.381 0.000 1.127 134 L CA -0.090 54.561 54.840 -0.315 0.000 0.884 134 L CB -0.033 41.983 42.059 -0.072 0.000 1.065 134 L HN 0.388 nan 8.230 nan 0.000 0.457 135 S N 0.506 116.035 115.700 -0.286 0.000 2.465 135 S HA -0.156 4.316 4.470 0.004 0.000 0.241 135 S C 1.876 176.292 174.600 -0.307 0.000 1.000 135 S CA 0.950 59.012 58.200 -0.231 0.000 0.964 135 S CB -0.218 62.883 63.200 -0.164 0.000 0.763 135 S HN 0.453 nan 8.310 nan 0.000 0.512 136 I N 0.110 120.364 120.570 -0.526 0.000 2.614 136 I HA -0.123 4.050 4.170 0.004 0.000 0.258 136 I C 0.604 176.424 176.117 -0.495 0.000 1.189 136 I CA 1.241 62.198 61.300 -0.573 0.000 1.462 136 I CB -0.003 37.572 38.000 -0.710 0.000 1.092 136 I HN 0.169 nan 8.210 nan 0.000 0.442 137 F N 1.020 120.810 119.950 -0.266 0.000 2.765 137 F HA 0.257 4.786 4.527 0.004 0.000 0.302 137 F C 1.275 176.938 175.800 -0.228 0.000 1.111 137 F CA -0.494 57.327 58.000 -0.298 0.000 1.359 137 F CB -1.099 37.745 39.000 -0.261 0.000 1.097 137 F HN -0.049 nan 8.300 nan 0.000 0.577 138 R N 1.875 122.342 120.500 -0.055 0.000 2.537 138 R HA -0.119 4.223 4.340 0.004 0.000 0.281 138 R C 0.368 176.623 176.300 -0.075 0.000 0.988 138 R CA 0.664 56.724 56.100 -0.067 0.000 1.077 138 R CB -0.293 29.957 30.300 -0.084 0.000 0.932 138 R HN 0.316 nan 8.270 nan 0.000 0.409 139 D N 2.087 122.442 120.400 -0.074 0.000 2.708 139 D HA -0.185 4.457 4.640 0.004 0.000 0.236 139 D C -0.906 175.315 176.300 -0.132 0.000 1.146 139 D CA 1.416 55.361 54.000 -0.092 0.000 0.662 139 D CB -0.126 40.629 40.800 -0.076 0.000 1.059 139 D HN 0.586 nan 8.370 nan 0.000 0.428 140 K N -0.878 119.436 120.400 -0.144 0.000 2.409 140 K HA 0.379 4.702 4.320 0.004 0.000 0.252 140 K C -0.342 176.135 176.600 -0.206 0.000 1.036 140 K CA -0.794 55.386 56.287 -0.177 0.000 0.871 140 K CB 1.466 33.882 32.500 -0.140 0.000 1.374 140 K HN 0.031 nan 8.250 nan 0.000 0.459 141 H N 0.874 119.985 119.070 0.069 0.000 2.652 141 H HA 0.236 4.794 4.556 0.004 0.000 0.298 141 H C -0.894 174.407 175.328 -0.046 0.000 1.076 141 H CA -0.223 55.846 56.048 0.036 0.000 1.360 141 H CB 0.868 30.621 29.762 -0.015 0.000 1.421 141 H HN 0.047 nan 8.280 nan 0.000 0.464 142 V N 6.181 126.138 119.914 0.073 0.000 2.334 142 V HA 0.082 4.204 4.120 0.004 0.000 0.281 142 V C -0.365 175.744 176.094 0.024 0.000 1.016 142 V CA -0.693 61.569 62.300 -0.063 0.000 0.832 142 V CB 1.760 33.436 31.823 -0.245 0.000 0.999 142 V HN 0.393 nan 8.190 nan 0.000 0.439 143 L N 7.775 128.994 121.223 -0.006 0.000 2.295 143 L HA 0.609 4.951 4.340 0.004 0.000 0.281 143 L C -0.391 176.515 176.870 0.060 0.000 1.018 143 L CA 0.149 55.025 54.840 0.060 0.000 0.841 143 L CB 0.996 43.051 42.059 -0.006 0.000 1.218 143 L HN 0.475 nan 8.230 nan 0.000 0.424 144 I N 5.739 126.377 120.570 0.113 0.000 2.353 144 I HA 0.426 4.599 4.170 0.004 0.000 0.293 144 I C -0.141 176.035 176.117 0.097 0.000 0.992 144 I CA -0.847 60.520 61.300 0.112 0.000 1.268 144 I CB 1.729 39.850 38.000 0.202 0.000 1.387 144 I HN 0.456 nan 8.210 nan 0.000 0.478 145 V N 5.040 124.986 119.914 0.054 0.000 2.715 145 V HA 0.667 4.789 4.120 0.004 0.000 0.310 145 V C -0.632 175.510 176.094 0.080 0.000 1.054 145 V CA -0.177 62.159 62.300 0.060 0.000 0.928 145 V CB 2.218 34.024 31.823 -0.030 0.000 1.007 145 V HN 0.801 nan 8.190 nan 0.000 0.437 146 E N 2.297 122.607 120.200 0.184 0.000 2.446 146 E HA 0.312 4.664 4.350 0.004 0.000 0.276 146 E C -0.601 176.164 176.600 0.276 0.000 0.969 146 E CA -0.025 56.474 56.400 0.164 0.000 0.800 146 E CB 2.343 32.107 29.700 0.106 0.000 1.341 146 E HN 0.942 nan 8.360 nan 0.000 0.460 147 D N 0.413 120.893 120.400 0.134 0.000 2.213 147 D HA 0.133 4.776 4.640 0.004 0.000 0.205 147 D C 1.076 177.449 176.300 0.122 0.000 0.961 147 D CA 0.581 54.603 54.000 0.036 0.000 0.853 147 D CB 1.328 41.973 40.800 -0.258 0.000 0.967 147 D HN 0.313 nan 8.370 nan 0.000 0.496 148 I N -0.425 120.216 120.570 0.119 0.000 2.624 148 I HA 0.085 4.258 4.170 0.004 0.000 0.296 148 I C -2.121 174.043 176.117 0.079 0.000 1.792 148 I CA -0.900 60.473 61.300 0.122 0.000 0.970 148 I CB 2.076 40.184 38.000 0.180 0.000 1.502 148 I HN -0.175 nan 8.210 nan 0.000 0.549 149 V N 5.325 125.276 119.914 0.061 0.000 2.275 149 V HA 0.447 4.570 4.120 0.004 0.000 0.272 149 V C 0.115 176.231 176.094 0.036 0.000 1.028 149 V CA 0.111 62.438 62.300 0.045 0.000 0.810 149 V CB 0.947 32.791 31.823 0.035 0.000 1.043 149 V HN 0.817 nan 8.190 nan 0.000 0.453 150 D N 2.728 123.149 120.400 0.034 0.000 2.349 150 D HA 0.088 4.730 4.640 0.004 0.000 0.215 150 D C 1.089 177.417 176.300 0.046 0.000 1.016 150 D CA 1.095 55.108 54.000 0.021 0.000 0.870 150 D CB 0.760 41.560 40.800 -0.001 0.000 0.917 150 D HN 0.546 nan 8.370 nan 0.000 0.524 151 T N -1.856 112.739 114.554 0.068 0.000 3.469 151 T HA 0.400 4.752 4.350 0.004 0.000 0.242 151 T C 1.305 176.073 174.700 0.113 0.000 0.994 151 T CA 0.471 62.634 62.100 0.104 0.000 1.152 151 T CB 0.293 69.253 68.868 0.153 0.000 1.205 151 T HN 0.191 nan 8.240 nan 0.000 0.372 152 G N 1.599 110.461 108.800 0.103 0.000 2.136 152 G HA2 -0.277 3.686 3.960 0.004 0.000 0.242 152 G HA3 -0.277 3.686 3.960 0.004 0.000 0.242 152 G C 0.609 175.579 174.900 0.117 0.000 0.989 152 G CA 0.695 45.842 45.100 0.079 0.000 0.682 152 G HN 0.552 nan 8.290 nan 0.000 0.522 153 F N 1.263 121.257 119.950 0.074 0.000 2.219 153 F HA 0.108 4.638 4.527 0.004 0.000 0.294 153 F C 2.345 178.206 175.800 0.102 0.000 1.086 153 F CA 2.159 60.207 58.000 0.080 0.000 1.330 153 F CB -0.761 38.277 39.000 0.063 0.000 1.047 153 F HN 0.238 nan 8.300 nan 0.000 0.495 154 T N 0.081 114.197 114.554 -0.730 0.000 2.788 154 T HA -0.179 4.174 4.350 0.004 0.000 0.268 154 T C 1.972 176.495 174.700 -0.294 0.000 1.044 154 T CA 1.750 63.390 62.100 -0.767 0.000 1.139 154 T CB -0.686 67.991 68.868 -0.318 0.000 0.867 154 T HN 0.304 nan 8.240 nan 0.000 0.454 155 L N 0.953 122.122 121.223 -0.090 0.000 2.093 155 L HA 0.068 4.411 4.340 0.004 0.000 0.208 155 L C 2.868 179.865 176.870 0.211 0.000 1.085 155 L CA 1.791 56.699 54.840 0.114 0.000 0.755 155 L CB -0.803 41.320 42.059 0.108 0.000 0.904 155 L HN 0.302 nan 8.230 nan 0.000 0.435 156 T N -1.244 113.375 114.554 0.109 0.000 2.770 156 T HA -0.168 4.184 4.350 0.004 0.000 0.263 156 T C 1.773 176.508 174.700 0.057 0.000 1.039 156 T CA 1.224 63.429 62.100 0.175 0.000 1.142 156 T CB -0.135 68.837 68.868 0.173 0.000 0.868 156 T HN 0.333 nan 8.240 nan 0.000 0.435 157 E N 0.666 120.815 120.200 -0.086 0.000 2.058 157 E HA -0.152 4.200 4.350 0.004 0.000 0.194 157 E C 2.034 178.637 176.600 0.005 0.000 0.997 157 E CA 1.223 57.582 56.400 -0.068 0.000 0.801 157 E CB -0.341 29.196 29.700 -0.272 0.000 0.746 157 E HN 0.499 nan 8.360 nan 0.000 0.450 158 F N 1.047 120.918 119.950 -0.132 0.000 2.113 158 F HA 0.006 4.535 4.527 0.004 0.000 0.297 158 F C 2.184 177.933 175.800 -0.085 0.000 1.103 158 F CA 2.043 59.996 58.000 -0.079 0.000 1.248 158 F CB -0.796 38.166 39.000 -0.062 0.000 0.999 158 F HN 0.061 nan 8.300 nan 0.000 0.475 159 G N -0.235 108.483 108.800 -0.138 0.000 2.469 159 G HA2 -0.336 3.627 3.960 0.004 0.000 0.220 159 G HA3 -0.336 3.627 3.960 0.004 0.000 0.220 159 G C 1.485 176.115 174.900 -0.450 0.000 1.136 159 G CA 1.123 45.937 45.100 -0.477 0.000 0.759 159 G HN 0.364 nan 8.290 nan 0.000 0.562 160 E N 0.624 120.678 120.200 -0.245 0.000 2.038 160 E HA -0.087 4.265 4.350 0.004 0.000 0.195 160 E C 2.785 179.267 176.600 -0.195 0.000 1.000 160 E CA 0.957 57.252 56.400 -0.174 0.000 0.803 160 E CB -0.237 29.421 29.700 -0.072 0.000 0.750 160 E HN 0.443 nan 8.360 nan 0.000 0.448 161 R N -0.297 120.082 120.500 -0.202 0.000 2.120 161 R HA -0.115 4.227 4.340 0.004 0.000 0.234 161 R C 2.134 178.289 176.300 -0.243 0.000 1.123 161 R CA 0.756 56.746 56.100 -0.183 0.000 0.975 161 R CB -0.364 29.856 30.300 -0.133 0.000 0.866 161 R HN 0.162 nan 8.270 nan 0.000 0.446 162 L N 1.792 122.776 121.223 -0.398 0.000 2.056 162 L HA -0.111 4.231 4.340 0.004 0.000 0.207 162 L C 2.025 178.744 176.870 -0.252 0.000 1.078 162 L CA 1.720 56.329 54.840 -0.385 0.000 0.749 162 L CB -0.663 41.027 42.059 -0.614 0.000 0.901 162 L HN 0.038 nan 8.230 nan 0.000 0.433 163 K N -0.526 119.714 120.400 -0.267 0.000 2.020 163 K HA -0.213 4.109 4.320 0.004 0.000 0.212 163 K C 1.960 178.483 176.600 -0.128 0.000 1.050 163 K CA 1.675 57.847 56.287 -0.191 0.000 0.929 163 K CB -0.458 31.933 32.500 -0.182 0.000 0.714 163 K HN 0.372 nan 8.250 nan 0.000 0.443 164 A N 1.331 124.081 122.820 -0.116 0.000 2.009 164 A HA -0.176 4.147 4.320 0.004 0.000 0.222 164 A C 2.170 179.709 177.584 -0.076 0.000 1.175 164 A CA 2.141 54.127 52.037 -0.085 0.000 0.651 164 A CB -0.810 18.143 19.000 -0.078 0.000 0.815 164 A HN 0.303 nan 8.150 nan 0.000 0.459 165 V N -2.462 117.403 119.914 -0.083 0.000 3.646 165 V HA 0.467 4.589 4.120 0.004 0.000 0.277 165 V C 1.169 177.225 176.094 -0.065 0.000 1.274 165 V CA 0.866 63.123 62.300 -0.071 0.000 1.164 165 V CB -1.251 30.529 31.823 -0.072 0.000 0.926 165 V HN 1.697 nan 8.190 nan 0.000 0.442 166 G N 1.457 110.217 108.800 -0.068 0.000 2.323 166 G HA2 -0.207 3.755 3.960 0.004 0.000 0.292 166 G HA3 -0.207 3.755 3.960 0.004 0.000 0.292 166 G C -1.417 173.446 174.900 -0.060 0.000 1.040 166 G CA 0.114 45.177 45.100 -0.061 0.000 0.942 166 G HN 0.701 nan 8.290 nan 0.000 0.506 167 P HA 0.212 nan 4.420 nan 0.000 0.270 167 P C 0.887 178.146 177.300 -0.068 0.000 1.223 167 P CA -0.200 62.861 63.100 -0.064 0.000 0.785 167 P CB 0.873 32.532 31.700 -0.069 0.000 0.923 168 K N 0.812 121.149 120.400 -0.105 0.000 2.057 168 K HA -0.015 4.308 4.320 0.004 0.000 0.206 168 K C 0.671 177.275 176.600 0.005 0.000 1.050 168 K CA 1.326 57.544 56.287 -0.115 0.000 0.935 168 K CB -0.008 32.283 32.500 -0.348 0.000 0.715 168 K HN 0.736 nan 8.250 nan 0.000 0.439 169 S N -1.640 114.106 115.700 0.077 0.000 2.588 169 S HA 0.582 5.054 4.470 0.004 0.000 0.269 169 S C -1.013 173.685 174.600 0.164 0.000 1.157 169 S CA -1.137 57.184 58.200 0.202 0.000 0.824 169 S CB 1.394 64.856 63.200 0.438 0.000 1.126 169 S HN -0.023 nan 8.310 nan 0.000 0.464 170 M N 1.430 121.136 119.600 0.177 0.000 2.234 170 M HA 0.475 4.957 4.480 0.004 0.000 0.267 170 M C -0.796 175.667 176.300 0.272 0.000 1.022 170 M CA -0.256 55.148 55.300 0.173 0.000 0.993 170 M CB 2.492 35.148 32.600 0.093 0.000 1.836 170 M HN 0.795 nan 8.290 nan 0.000 0.479 171 R N 2.306 122.971 120.500 0.275 0.000 2.905 171 R HA 0.787 5.129 4.340 0.004 0.000 0.260 171 R C -1.195 175.242 176.300 0.228 0.000 1.086 171 R CA -0.967 55.279 56.100 0.243 0.000 0.978 171 R CB 2.857 33.339 30.300 0.304 0.000 1.215 171 R HN 0.767 nan 8.270 nan 0.000 0.480 172 I N -1.229 119.439 120.570 0.164 0.000 2.533 172 I HA 0.702 4.874 4.170 0.004 0.000 0.290 172 I C -1.448 174.817 176.117 0.246 0.000 1.056 172 I CA -0.652 60.743 61.300 0.160 0.000 1.057 172 I CB 2.172 40.203 38.000 0.051 0.000 1.240 172 I HN 0.656 nan 8.210 nan 0.000 0.423 173 A N 4.569 127.559 122.820 0.284 0.000 2.288 173 A HA 0.713 5.035 4.320 0.004 0.000 0.320 173 A C -0.313 177.499 177.584 0.380 0.000 1.217 173 A CA -0.529 51.722 52.037 0.357 0.000 0.840 173 A CB 1.187 20.293 19.000 0.177 0.000 1.179 173 A HN 0.821 nan 8.150 nan 0.000 0.504 174 T N 2.278 117.076 114.554 0.407 0.000 2.916 174 T HA 0.391 4.744 4.350 0.004 0.000 0.298 174 T C 0.693 175.494 174.700 0.169 0.000 1.031 174 T CA -0.464 61.846 62.100 0.349 0.000 0.993 174 T CB 0.823 69.800 68.868 0.182 0.000 1.045 174 T HN 0.562 nan 8.240 nan 0.000 0.454 175 L N 5.910 127.058 121.223 -0.124 0.000 1.994 175 L HA 0.343 4.686 4.340 0.004 0.000 0.208 175 L C 0.525 177.359 176.870 -0.060 0.000 1.071 175 L CA 1.901 56.406 54.840 -0.558 0.000 0.745 175 L CB -0.112 41.561 42.059 -0.643 0.000 0.892 175 L HN 0.544 nan 8.230 nan 0.000 0.431 176 V N -0.824 119.133 119.914 0.073 0.000 2.960 176 V HA 0.461 4.584 4.120 0.004 0.000 0.315 176 V C -0.796 175.343 176.094 0.074 0.000 1.087 176 V CA -0.794 61.577 62.300 0.119 0.000 0.982 176 V CB 1.960 33.844 31.823 0.101 0.000 1.039 176 V HN 0.280 nan 8.190 nan 0.000 0.437 177 E N 2.222 122.452 120.200 0.049 0.000 2.294 177 E HA 0.357 4.709 4.350 0.004 0.000 0.272 177 E C -1.341 175.257 176.600 -0.003 0.000 0.896 177 E CA -0.759 55.656 56.400 0.026 0.000 0.802 177 E CB 1.330 31.050 29.700 0.034 0.000 1.267 177 E HN 0.401 nan 8.360 nan 0.000 0.406 178 K N 3.454 123.842 120.400 -0.019 0.000 2.276 178 K HA 0.301 4.623 4.320 0.004 0.000 0.285 178 K C -0.461 176.127 176.600 -0.020 0.000 1.062 178 K CA -0.515 55.748 56.287 -0.038 0.000 0.918 178 K CB 0.959 33.429 32.500 -0.049 0.000 1.055 178 K HN 0.471 nan 8.250 nan 0.000 0.477 179 R N 1.986 122.473 120.500 -0.022 0.000 2.357 179 R HA 0.095 4.437 4.340 0.004 0.000 0.330 179 R C 0.380 176.682 176.300 0.003 0.000 1.102 179 R CA 0.258 56.360 56.100 0.003 0.000 0.974 179 R CB 0.181 30.491 30.300 0.017 0.000 1.002 179 R HN 0.530 nan 8.270 nan 0.000 0.463 180 T N 0.357 114.916 114.554 0.008 0.000 2.765 180 T HA 0.201 4.553 4.350 0.004 0.000 0.251 180 T C 0.297 175.008 174.700 0.020 0.000 1.027 180 T CA -0.441 61.666 62.100 0.012 0.000 1.030 180 T CB 0.662 69.535 68.868 0.009 0.000 1.935 180 T HN 0.732 nan 8.240 nan 0.000 0.563 181 D N -1.194 119.220 120.400 0.022 0.000 2.672 181 D HA 0.046 4.688 4.640 0.004 0.000 0.321 181 D C -0.514 175.802 176.300 0.026 0.000 1.496 181 D CA -0.505 53.509 54.000 0.024 0.000 0.901 181 D CB 0.230 41.045 40.800 0.024 0.000 1.441 181 D HN 0.368 nan 8.370 nan 0.000 0.423 182 R N 0.201 120.718 120.500 0.028 0.000 2.467 182 R HA 0.797 5.139 4.340 0.004 0.000 0.299 182 R C -0.949 175.372 176.300 0.034 0.000 1.120 182 R CA -0.742 55.378 56.100 0.032 0.000 0.940 182 R CB 1.767 32.089 30.300 0.036 0.000 1.161 182 R HN 0.027 nan 8.270 nan 0.000 0.506 183 S N 0.768 116.490 115.700 0.037 0.000 3.102 183 S HA 0.207 4.679 4.470 0.004 0.000 0.292 183 S C -0.792 173.837 174.600 0.049 0.000 1.249 183 S CA -0.656 57.571 58.200 0.044 0.000 1.397 183 S CB 0.535 63.758 63.200 0.040 0.000 1.421 183 S HN 0.758 nan 8.310 nan 0.000 0.410 184 N N 0.371 119.105 118.700 0.057 0.000 2.143 184 N HA 0.145 4.887 4.740 0.004 0.000 0.222 184 N C -0.776 174.765 175.510 0.050 0.000 1.264 184 N CA 0.698 53.788 53.050 0.065 0.000 0.897 184 N CB 0.453 38.999 38.487 0.099 0.000 1.092 184 N HN 0.650 nan 8.380 nan 0.000 0.516 185 S N 0.481 116.204 115.700 0.038 0.000 3.447 185 S HA -0.227 4.245 4.470 0.004 0.000 0.371 185 S C -0.098 174.510 174.600 0.014 0.000 0.951 185 S CA 0.325 58.539 58.200 0.025 0.000 1.269 185 S CB -1.968 61.245 63.200 0.022 0.000 0.919 185 S HN 0.405 nan 8.310 nan 0.000 0.516 186 L N 1.226 122.454 121.223 0.009 0.000 2.357 186 L HA 0.616 4.958 4.340 0.004 0.000 0.273 186 L C 0.224 177.072 176.870 -0.037 0.000 1.080 186 L CA -0.480 54.345 54.840 -0.026 0.000 0.803 186 L CB 0.720 42.760 42.059 -0.031 0.000 1.174 186 L HN 0.524 nan 8.230 nan 0.000 0.443 187 K N 3.313 123.672 120.400 -0.067 0.000 2.469 187 K HA 0.625 4.948 4.320 0.004 0.000 0.254 187 K C -0.405 176.144 176.600 -0.085 0.000 0.939 187 K CA -0.874 55.382 56.287 -0.053 0.000 0.812 187 K CB 1.677 34.155 32.500 -0.036 0.000 1.301 187 K HN 0.609 nan 8.250 nan 0.000 0.433 188 G N 0.692 109.467 108.800 -0.043 0.000 2.616 188 G HA2 0.147 4.109 3.960 0.004 0.000 0.268 188 G HA3 0.147 4.109 3.960 0.004 0.000 0.268 188 G C -0.546 174.310 174.900 -0.073 0.000 1.213 188 G CA -0.340 44.743 45.100 -0.027 0.000 0.926 188 G HN 0.716 nan 8.290 nan 0.000 0.523 189 D N -1.550 118.780 120.400 -0.117 0.000 2.407 189 D HA 0.190 4.833 4.640 0.004 0.000 0.208 189 D C -0.594 175.361 176.300 -0.574 0.000 1.083 189 D CA 0.373 54.169 54.000 -0.340 0.000 0.844 189 D CB 0.479 41.014 40.800 -0.441 0.000 0.967 189 D HN 0.164 nan 8.370 nan 0.000 0.506 190 F N 0.945 120.921 119.950 0.043 0.000 2.949 190 F HA 0.319 4.848 4.527 0.004 0.000 0.376 190 F C -0.773 175.074 175.800 0.079 0.000 1.205 190 F CA -1.119 56.916 58.000 0.057 0.000 1.155 190 F CB 1.257 40.309 39.000 0.087 0.000 1.495 190 F HN -0.357 nan 8.300 nan 0.000 0.551 191 V N 1.573 121.582 119.914 0.159 0.000 2.459 191 V HA 0.609 4.732 4.120 0.004 0.000 0.295 191 V C 0.782 176.851 176.094 -0.042 0.000 1.029 191 V CA -0.421 61.925 62.300 0.076 0.000 0.874 191 V CB 1.324 33.173 31.823 0.043 0.000 0.985 191 V HN 0.785 nan 8.190 nan 0.000 0.438 192 G N 3.317 112.024 108.800 -0.155 0.000 2.499 192 G HA2 0.087 4.050 3.960 0.004 0.000 0.213 192 G HA3 0.087 4.050 3.960 0.004 0.000 0.213 192 G C 0.063 174.534 174.900 -0.716 0.000 1.230 192 G CA 0.695 45.469 45.100 -0.543 0.000 0.813 192 G HN 0.466 nan 8.290 nan 0.000 0.542 193 F N -0.700 119.219 119.950 -0.051 0.000 2.577 193 F HA 0.618 5.147 4.527 0.004 0.000 0.318 193 F C 0.119 175.881 175.800 -0.063 0.000 1.065 193 F CA -1.134 56.833 58.000 -0.055 0.000 0.929 193 F CB 2.426 41.378 39.000 -0.080 0.000 1.237 193 F HN 0.027 nan 8.300 nan 0.000 0.468 194 S N 3.739 119.513 115.700 0.124 0.000 2.498 194 S HA 0.771 5.244 4.470 0.004 0.000 0.324 194 S C -0.831 173.699 174.600 -0.118 0.000 1.071 194 S CA -0.480 57.726 58.200 0.009 0.000 1.113 194 S CB -0.043 63.169 63.200 0.019 0.000 0.976 194 S HN 0.635 nan 8.310 nan 0.000 0.462 195 I N 0.726 121.229 120.570 -0.111 0.000 2.957 195 I HA 0.648 4.820 4.170 0.004 0.000 0.310 195 I C -0.097 175.934 176.117 -0.143 0.000 1.063 195 I CA -1.070 60.127 61.300 -0.172 0.000 1.033 195 I CB 1.562 39.463 38.000 -0.164 0.000 1.230 195 I HN 0.514 nan 8.210 nan 0.000 0.447 196 E N 2.035 122.141 120.200 -0.156 0.000 2.413 196 E HA -0.077 4.276 4.350 0.004 0.000 0.263 196 E C -0.866 175.697 176.600 -0.061 0.000 1.015 196 E CA -0.048 56.295 56.400 -0.094 0.000 0.916 196 E CB 0.601 30.250 29.700 -0.085 0.000 0.947 196 E HN 0.670 nan 8.360 nan 0.000 0.440 197 D N 4.152 124.534 120.400 -0.031 0.000 2.359 197 D HA 0.129 4.772 4.640 0.004 0.000 0.250 197 D C -1.111 175.190 176.300 0.002 0.000 1.264 197 D CA -0.066 53.916 54.000 -0.030 0.000 0.911 197 D CB 0.428 41.221 40.800 -0.012 0.000 1.056 197 D HN 0.093 nan 8.370 nan 0.000 0.499 198 V N 4.409 124.318 119.914 -0.008 0.000 3.156 198 V HA 0.595 4.718 4.120 0.004 0.000 0.311 198 V C -1.336 174.789 176.094 0.051 0.000 1.208 198 V CA -1.101 61.237 62.300 0.063 0.000 1.063 198 V CB 1.813 33.693 31.823 0.096 0.000 1.098 198 V HN 0.588 nan 8.190 nan 0.000 0.452 199 W N 3.474 124.745 121.300 -0.049 0.000 2.361 199 W HA 0.688 5.350 4.660 0.004 0.000 0.309 199 W C -0.060 176.392 176.519 -0.112 0.000 1.122 199 W CA -0.270 57.035 57.345 -0.067 0.000 1.208 199 W CB 1.254 30.673 29.460 -0.069 0.000 1.246 199 W HN 0.518 nan 8.180 nan 0.000 0.490 200 I N 4.289 124.849 120.570 -0.016 0.000 2.509 200 I HA 0.771 4.944 4.170 0.004 0.000 0.293 200 I C -0.612 175.519 176.117 0.023 0.000 1.020 200 I CA -1.166 60.083 61.300 -0.086 0.000 1.088 200 I CB 1.157 38.934 38.000 -0.372 0.000 1.267 200 I HN 0.152 nan 8.210 nan 0.000 0.430 201 V N 1.922 121.869 119.914 0.055 0.000 3.158 201 V HA 1.055 5.177 4.120 0.004 0.000 0.315 201 V C 0.521 176.749 176.094 0.224 0.000 1.148 201 V CA -0.264 62.141 62.300 0.175 0.000 1.042 201 V CB 0.694 32.462 31.823 -0.091 0.000 1.101 201 V HN 1.501 nan 8.190 nan 0.000 0.448 202 G N -1.218 107.811 108.800 0.381 0.000 2.758 202 G HA2 0.050 4.012 3.960 0.004 0.000 0.686 202 G HA3 0.050 4.012 3.960 0.004 0.000 0.686 202 G C 0.069 175.196 174.900 0.379 0.000 1.389 202 G CA -0.232 45.129 45.100 0.436 0.000 0.845 202 G HN 2.260 nan 8.290 nan 0.000 0.572 203 C N -0.590 118.846 119.300 0.226 0.000 4.300 203 C HA -0.149 4.314 4.460 0.004 0.000 0.304 203 C C 2.232 177.279 174.990 0.095 0.000 1.367 203 C CA 0.943 60.045 59.018 0.140 0.000 2.032 203 C CB -2.301 25.538 27.740 0.164 0.000 1.285 203 C HN 2.530 nan 8.230 nan 0.000 0.737 204 C N -3.220 116.134 119.300 0.089 0.000 5.467 204 C HA -0.238 4.224 4.460 0.004 0.000 0.269 204 C C 0.620 175.597 174.990 -0.021 0.000 1.868 204 C CA 1.373 60.393 59.018 0.003 0.000 1.676 204 C CB -2.163 25.526 27.740 -0.085 0.000 2.513 204 C HN 0.811 nan 8.230 nan 0.000 0.533 205 Y N 2.523 122.893 120.300 0.117 0.000 2.301 205 Y HA 0.496 5.048 4.550 0.004 0.000 0.328 205 Y C 0.651 176.673 175.900 0.203 0.000 1.242 205 Y CA 1.003 59.174 58.100 0.119 0.000 1.323 205 Y CB 0.468 38.977 38.460 0.081 0.000 1.266 205 Y HN 0.501 nan 8.280 nan 0.000 0.527 206 D N 0.498 121.141 120.400 0.404 0.000 2.583 206 D HA 0.090 4.733 4.640 0.004 0.000 0.248 206 D C -0.514 176.150 176.300 0.606 0.000 1.209 206 D CA -0.488 53.773 54.000 0.436 0.000 0.848 206 D CB 1.320 42.270 40.800 0.250 0.000 1.431 206 D HN 0.389 nan 8.370 nan 0.000 0.436 207 F N 1.274 121.456 119.950 0.386 0.000 2.140 207 F HA 0.318 4.848 4.527 0.004 0.000 0.278 207 F C 0.267 176.173 175.800 0.177 0.000 1.121 207 F CA 0.424 58.620 58.000 0.327 0.000 1.139 207 F CB -0.540 38.656 39.000 0.326 0.000 1.062 207 F HN 0.430 nan 8.300 nan 0.000 0.501 208 N N 0.629 119.255 118.700 -0.123 0.000 2.791 208 N HA 0.218 4.960 4.740 0.004 0.000 0.265 208 N C -0.663 174.743 175.510 -0.173 0.000 1.580 208 N CA 0.092 52.990 53.050 -0.254 0.000 0.809 208 N CB 0.773 39.003 38.487 -0.429 0.000 1.178 208 N HN 0.174 nan 8.380 nan 0.000 0.499 209 E N -0.432 119.731 120.200 -0.060 0.000 3.799 209 E HA -0.238 4.114 4.350 0.004 0.000 0.320 209 E C -0.735 175.787 176.600 -0.131 0.000 0.760 209 E CA 1.089 57.449 56.400 -0.067 0.000 1.153 209 E CB -0.882 28.764 29.700 -0.089 0.000 1.589 209 E HN 0.590 nan 8.360 nan 0.000 0.448 210 M N -1.231 118.245 119.600 -0.208 0.000 2.423 210 M HA 0.490 4.973 4.480 0.004 0.000 0.335 210 M C 0.015 176.178 176.300 -0.228 0.000 1.177 210 M CA -0.048 54.965 55.300 -0.479 0.000 1.038 210 M CB 0.629 32.535 32.600 -1.157 0.000 1.641 210 M HN 0.127 nan 8.290 nan 0.000 0.455 211 F N -0.870 119.074 119.950 -0.009 0.000 2.411 211 F HA -0.292 4.238 4.527 0.004 0.000 0.393 211 F C 1.260 177.153 175.800 0.155 0.000 0.576 211 F CA 0.482 58.530 58.000 0.079 0.000 1.609 211 F CB -1.503 37.548 39.000 0.085 0.000 2.186 211 F HN 0.672 nan 8.300 nan 0.000 0.274 212 R N 1.129 121.762 120.500 0.222 0.000 2.091 212 R HA -0.176 4.166 4.340 0.004 0.000 0.238 212 R C 1.846 178.249 176.300 0.171 0.000 1.136 212 R CA 1.873 58.080 56.100 0.178 0.000 0.959 212 R CB -0.535 29.823 30.300 0.097 0.000 0.856 212 R HN 0.628 nan 8.270 nan 0.000 0.437 213 D N 0.003 120.507 120.400 0.173 0.000 2.363 213 D HA -0.129 4.513 4.640 0.004 0.000 0.226 213 D C 0.464 176.908 176.300 0.240 0.000 1.020 213 D CA 0.046 54.147 54.000 0.168 0.000 0.892 213 D CB -0.249 40.647 40.800 0.160 0.000 0.900 213 D HN -0.027 nan 8.370 nan 0.000 0.531 214 F N 2.453 122.479 119.950 0.127 0.000 2.459 214 F HA 0.121 4.651 4.527 0.004 0.000 0.346 214 F C 1.098 176.883 175.800 -0.024 0.000 1.128 214 F CA -0.883 57.168 58.000 0.083 0.000 1.268 214 F CB 0.921 40.003 39.000 0.136 0.000 1.161 214 F HN -0.251 nan 8.300 nan 0.000 0.583 215 D N 2.180 122.096 120.400 -0.807 0.000 2.277 215 D HA -0.091 4.551 4.640 0.004 0.000 0.208 215 D C 0.199 175.804 176.300 -1.157 0.000 0.962 215 D CA 1.005 54.456 54.000 -0.915 0.000 0.865 215 D CB -0.188 39.961 40.800 -1.084 0.000 0.939 215 D HN 0.460 nan 8.370 nan 0.000 0.510 216 H N 0.478 118.837 119.070 -1.186 0.000 2.457 216 H HA 0.289 4.848 4.556 0.004 0.000 0.335 216 H C -0.002 175.211 175.328 -0.193 0.000 1.115 216 H CA -0.731 54.924 56.048 -0.656 0.000 1.219 216 H CB 2.128 31.429 29.762 -0.768 0.000 1.471 216 H HN -0.255 nan 8.280 nan 0.000 0.491 217 V N 2.968 122.873 119.914 -0.016 0.000 2.390 217 V HA 0.138 4.260 4.120 0.004 0.000 0.260 217 V C 0.896 177.013 176.094 0.039 0.000 1.043 217 V CA -0.072 62.241 62.300 0.022 0.000 1.047 217 V CB -0.644 31.110 31.823 -0.116 0.000 1.066 217 V HN 0.819 nan 8.190 nan 0.000 0.481 218 A N 5.367 128.270 122.820 0.138 0.000 2.256 218 A HA 0.775 5.097 4.320 0.004 0.000 0.318 218 A C -0.312 177.260 177.584 -0.020 0.000 1.103 218 A CA -0.546 51.543 52.037 0.086 0.000 0.860 218 A CB 1.407 20.471 19.000 0.106 0.000 1.182 218 A HN 0.509 nan 8.150 nan 0.000 0.501 219 V N 1.329 121.222 119.914 -0.035 0.000 2.439 219 V HA 0.245 4.368 4.120 0.004 0.000 0.282 219 V C -0.020 176.001 176.094 -0.121 0.000 1.039 219 V CA -0.347 61.928 62.300 -0.042 0.000 0.913 219 V CB 1.188 32.979 31.823 -0.054 0.000 0.983 219 V HN 0.721 nan 8.190 nan 0.000 0.460 220 L N 5.385 126.547 121.223 -0.101 0.000 2.433 220 L HA 0.220 4.562 4.340 0.004 0.000 0.275 220 L C 0.862 177.589 176.870 -0.238 0.000 1.128 220 L CA 0.456 55.156 54.840 -0.233 0.000 0.875 220 L CB 1.035 42.917 42.059 -0.296 0.000 1.171 220 L HN 0.687 nan 8.230 nan 0.000 0.463 221 S N 2.413 117.974 115.700 -0.231 0.000 2.573 221 S HA -0.090 4.382 4.470 0.004 0.000 0.277 221 S C 1.089 175.592 174.600 -0.162 0.000 1.346 221 S CA -0.242 57.861 58.200 -0.161 0.000 1.034 221 S CB 0.692 63.835 63.200 -0.094 0.000 0.879 221 S HN 0.827 nan 8.310 nan 0.000 0.528 222 D N 2.032 122.359 120.400 -0.121 0.000 2.224 222 D HA -0.077 4.565 4.640 0.004 0.000 0.205 222 D C 1.651 177.914 176.300 -0.062 0.000 0.965 222 D CA 1.129 55.068 54.000 -0.103 0.000 0.852 222 D CB -0.028 40.723 40.800 -0.082 0.000 0.947 222 D HN 0.488 nan 8.370 nan 0.000 0.494 223 A N 1.266 124.063 122.820 -0.038 0.000 1.855 223 A HA 0.192 4.514 4.320 0.004 0.000 0.213 223 A C 2.555 180.226 177.584 0.145 0.000 1.195 223 A CA 1.843 53.889 52.037 0.014 0.000 0.610 223 A CB -0.948 18.030 19.000 -0.036 0.000 0.837 223 A HN 0.310 nan 8.150 nan 0.000 0.444 224 A N -0.171 122.786 122.820 0.229 0.000 1.892 224 A HA -0.234 4.089 4.320 0.004 0.000 0.218 224 A C 2.240 179.990 177.584 0.277 0.000 1.188 224 A CA 1.713 53.993 52.037 0.405 0.000 0.631 224 A CB -0.587 18.538 19.000 0.208 0.000 0.822 224 A HN 0.455 nan 8.150 nan 0.000 0.447 225 R N -0.647 119.837 120.500 -0.025 0.000 2.127 225 R HA -0.135 4.207 4.340 0.004 0.000 0.238 225 R C 2.270 178.727 176.300 0.262 0.000 1.134 225 R CA 1.523 57.645 56.100 0.037 0.000 0.975 225 R CB -0.272 29.908 30.300 -0.199 0.000 0.865 225 R HN 0.612 nan 8.270 nan 0.000 0.447 226 K N 1.186 121.650 120.400 0.107 0.000 1.995 226 K HA -0.165 4.157 4.320 0.004 0.000 0.207 226 K C 2.004 178.604 176.600 0.000 0.000 1.041 226 K CA 1.356 57.672 56.287 0.048 0.000 0.942 226 K CB -0.101 32.401 32.500 0.003 0.000 0.731 226 K HN -0.167 nan 8.250 nan 0.000 0.439 227 K N 0.284 120.619 120.400 -0.109 0.000 2.089 227 K HA -0.152 4.171 4.320 0.004 0.000 0.210 227 K C 1.308 177.608 176.600 -0.499 0.000 1.048 227 K CA 1.638 57.693 56.287 -0.386 0.000 0.926 227 K CB -0.311 31.795 32.500 -0.656 0.000 0.714 227 K HN 0.095 nan 8.250 nan 0.000 0.448 228 F N 0.654 120.718 119.950 0.190 0.000 2.663 228 F HA 0.267 4.797 4.527 0.004 0.000 0.299 228 F C 1.549 177.350 175.800 0.002 0.000 1.143 228 F CA -0.156 57.921 58.000 0.127 0.000 1.387 228 F CB 0.355 39.563 39.000 0.347 0.000 1.019 228 F HN 0.098 nan 8.300 nan 0.000 0.523 229 E N 0.261 120.543 120.200 0.136 0.000 2.290 229 E HA 0.208 4.560 4.350 0.004 0.000 0.195 229 E C 0.022 176.629 176.600 0.011 0.000 0.938 229 E CA 0.759 57.188 56.400 0.048 0.000 1.018 229 E CB 0.544 30.290 29.700 0.076 0.000 1.042 229 E HN -0.086 nan 8.360 nan 0.000 0.483 230 K N -0.890 119.513 120.400 0.006 0.000 2.653 230 K HA 0.524 4.846 4.320 0.004 0.000 0.274 230 K C -1.598 174.995 176.600 -0.012 0.000 0.974 230 K CA -0.355 55.929 56.287 -0.004 0.000 0.868 230 K CB 1.105 33.602 32.500 -0.004 0.000 1.408 230 K HN -0.029 nan 8.250 nan 0.000 0.397 231 V N 0.000 119.907 119.914 -0.012 0.000 2.409 231 V HA 0.000 4.122 4.120 0.004 0.000 0.244 231 V CA 0.000 62.293 62.300 -0.012 0.000 1.235 231 V CB 0.000 31.812 31.823 -0.018 0.000 1.184 231 V HN 0.000 nan 8.190 nan 0.000 0.556