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 1sx5_1_A DATA FIRST_RESID 2 DATA SEQUENCE SLRSDLINAL YDENQKYDVC GIISAEGKIY PLGSDTAVLS TIFELFSRPI DATA SEQUENCE INKIAEKHGY IVEEPKQQNH YPDFTLYKPS EPNKKIAIDI KTTYTNKENE DATA SEQUENCE KIKFTLGGYT SFIRNNTKNI VYPFDQYIAH WIIGYVYTRV ATRKSSLKTY DATA SEQUENCE NINELNEIPK PYKGVKVFLQ DKWVIAGDLA GSGNTTNIGS IHAHYKDFVE DATA SEQUENCE GKGIFDSEDE FLDYWRNYER TSQLRNDKYN NISEYRNWIY RGRK 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.585 174.600 -0.024 0.000 1.055 2 S CA 0.000 58.259 58.200 0.098 0.000 1.107 2 S CB 0.000 63.219 63.200 0.031 0.000 0.593 3 L N 1.607 122.666 121.223 -0.274 0.000 1.989 3 L HA 0.091 4.442 4.340 0.019 0.000 0.211 3 L C 2.657 179.357 176.870 -0.284 0.000 1.071 3 L CA 2.508 56.924 54.840 -0.706 0.000 0.749 3 L CB -0.934 40.806 42.059 -0.532 0.000 0.890 3 L HN 0.908 nan 8.230 nan 0.000 0.431 4 R N -0.539 119.859 120.500 -0.170 0.000 2.083 4 R HA -0.180 4.172 4.340 0.019 0.000 0.237 4 R C 2.387 178.515 176.300 -0.287 0.000 1.137 4 R CA 2.029 57.900 56.100 -0.382 0.000 0.951 4 R CB -0.415 29.536 30.300 -0.582 0.000 0.851 4 R HN 0.724 nan 8.270 nan 0.000 0.434 5 S N 0.132 115.724 115.700 -0.179 0.000 2.383 5 S HA -0.098 4.384 4.470 0.019 0.000 0.227 5 S C 1.410 175.960 174.600 -0.084 0.000 1.026 5 S CA 1.210 59.330 58.200 -0.133 0.000 0.981 5 S CB -0.157 62.991 63.200 -0.085 0.000 0.818 5 S HN 0.315 nan 8.310 nan 0.000 0.472 6 D N 1.444 121.818 120.400 -0.044 0.000 2.144 6 D HA 0.002 4.654 4.640 0.019 0.000 0.200 6 D C 1.837 178.122 176.300 -0.025 0.000 0.978 6 D CA 0.695 54.702 54.000 0.012 0.000 0.833 6 D CB -0.434 40.445 40.800 0.131 0.000 0.961 6 D HN 0.358 nan 8.370 nan 0.000 0.470 7 L N 0.526 121.698 121.223 -0.085 0.000 2.027 7 L HA -0.060 4.292 4.340 0.019 0.000 0.206 7 L C 2.041 178.868 176.870 -0.071 0.000 1.074 7 L CA 1.221 56.012 54.840 -0.081 0.000 0.745 7 L CB -0.596 41.402 42.059 -0.101 0.000 0.898 7 L HN -0.073 nan 8.230 nan 0.000 0.433 8 I N -0.050 120.451 120.570 -0.115 0.000 2.394 8 I HA -0.214 3.968 4.170 0.019 0.000 0.251 8 I C 2.011 178.124 176.117 -0.008 0.000 1.136 8 I CA 1.188 62.440 61.300 -0.081 0.000 1.425 8 I CB -0.639 37.276 38.000 -0.142 0.000 1.079 8 I HN 0.345 nan 8.210 nan 0.000 0.425 9 N N 1.170 119.858 118.700 -0.020 0.000 2.120 9 N HA -0.110 4.641 4.740 0.019 0.000 0.188 9 N C 1.912 177.484 175.510 0.104 0.000 1.024 9 N CA 1.662 54.735 53.050 0.038 0.000 0.852 9 N CB -0.587 37.912 38.487 0.020 0.000 1.003 9 N HN 0.503 nan 8.380 nan 0.000 0.424 10 A N 0.711 123.569 122.820 0.063 0.000 1.898 10 A HA -0.009 4.323 4.320 0.019 0.000 0.216 10 A C 2.331 179.974 177.584 0.098 0.000 1.181 10 A CA 0.844 52.923 52.037 0.070 0.000 0.620 10 A CB -0.673 18.345 19.000 0.030 0.000 0.819 10 A HN 0.213 nan 8.150 nan 0.000 0.442 11 L N -2.283 118.993 121.223 0.089 0.000 2.056 11 L HA -0.176 4.176 4.340 0.019 0.000 0.207 11 L C 2.558 179.547 176.870 0.198 0.000 1.078 11 L CA 1.633 56.551 54.840 0.131 0.000 0.749 11 L CB -0.615 41.484 42.059 0.067 0.000 0.901 11 L HN 0.555 nan 8.230 nan 0.000 0.433 12 Y N 0.940 121.266 120.300 0.043 0.000 2.145 12 Y HA -0.319 4.242 4.550 0.018 0.000 0.286 12 Y C 2.366 178.317 175.900 0.086 0.000 1.145 12 Y CA 2.024 60.156 58.100 0.053 0.000 1.148 12 Y CB -0.195 38.285 38.460 0.034 0.000 0.981 12 Y HN 0.247 nan 8.280 nan 0.000 0.507 13 D N -0.197 120.329 120.400 0.210 0.000 2.084 13 D HA -0.228 4.423 4.640 0.019 0.000 0.194 13 D C 2.077 178.459 176.300 0.136 0.000 0.990 13 D CA 1.751 55.827 54.000 0.127 0.000 0.826 13 D CB -0.256 40.631 40.800 0.144 0.000 0.971 13 D HN 0.449 nan 8.370 nan 0.000 0.453 14 E N -0.197 120.132 120.200 0.214 0.000 2.118 14 E HA -0.221 4.141 4.350 0.019 0.000 0.195 14 E C 1.798 178.697 176.600 0.499 0.000 0.992 14 E CA 1.353 57.978 56.400 0.376 0.000 0.804 14 E CB -0.324 29.518 29.700 0.237 0.000 0.741 14 E HN 0.260 nan 8.360 nan 0.000 0.458 15 N N -0.225 118.690 118.700 0.359 0.000 2.166 15 N HA -0.204 4.547 4.740 0.019 0.000 0.186 15 N C 1.756 177.292 175.510 0.043 0.000 1.019 15 N CA 1.489 54.660 53.050 0.202 0.000 0.856 15 N CB -0.111 38.424 38.487 0.081 0.000 0.993 15 N HN 0.095 nan 8.380 nan 0.000 0.426 16 Q N -0.241 119.532 119.800 -0.046 0.000 2.119 16 Q HA -0.010 4.341 4.340 0.019 0.000 0.201 16 Q C 2.260 178.233 176.000 -0.046 0.000 0.972 16 Q CA 2.437 58.176 55.803 -0.107 0.000 0.847 16 Q CB -0.207 28.423 28.738 -0.180 0.000 0.903 16 Q HN 0.492 nan 8.270 nan 0.000 0.433 17 K N -0.619 119.774 120.400 -0.011 0.000 2.005 17 K HA 0.006 4.338 4.320 0.019 0.000 0.206 17 K C 0.281 176.776 176.600 -0.175 0.000 1.044 17 K CA 1.343 57.540 56.287 -0.150 0.000 0.942 17 K CB -0.646 31.670 32.500 -0.308 0.000 0.727 17 K HN 0.280 nan 8.250 nan 0.000 0.439 18 Y N 1.071 121.462 120.300 0.152 0.000 2.334 18 Y HA 0.456 5.018 4.550 0.020 0.000 0.328 18 Y C -0.349 175.600 175.900 0.081 0.000 1.130 18 Y CA -1.403 56.800 58.100 0.172 0.000 1.163 18 Y CB 1.609 40.273 38.460 0.340 0.000 1.207 18 Y HN 0.208 nan 8.280 nan 0.000 0.471 19 D N 1.463 121.997 120.400 0.223 0.000 2.505 19 D HA 0.362 5.013 4.640 0.019 0.000 0.249 19 D C -0.928 175.462 176.300 0.150 0.000 1.082 19 D CA -0.404 53.685 54.000 0.149 0.000 0.839 19 D CB 2.687 43.565 40.800 0.130 0.000 1.317 19 D HN 0.186 nan 8.370 nan 0.000 0.497 20 V N 1.526 121.505 119.914 0.108 0.000 2.583 20 V HA 0.126 4.257 4.120 0.019 0.000 0.287 20 V C 1.289 177.451 176.094 0.113 0.000 1.051 20 V CA -0.356 61.992 62.300 0.081 0.000 1.010 20 V CB 1.221 33.021 31.823 -0.039 0.000 0.988 20 V HN 0.910 nan 8.190 nan 0.000 0.478 21 C N 1.425 120.753 119.300 0.048 0.000 3.642 21 C HA 0.788 5.260 4.460 0.019 0.000 0.305 21 C C 0.686 175.655 174.990 -0.035 0.000 1.492 21 C CA -0.025 58.986 59.018 -0.010 0.000 1.809 21 C CB -0.849 26.854 27.740 -0.062 0.000 2.639 21 C HN 1.144 nan 8.230 nan 0.000 0.672 22 G N 1.180 109.978 108.800 -0.004 0.000 2.322 22 G HA2 0.484 4.456 3.960 0.019 0.000 0.295 22 G HA3 0.484 4.456 3.960 0.019 0.000 0.295 22 G C -1.582 173.342 174.900 0.039 0.000 1.369 22 G CA -0.277 44.831 45.100 0.013 0.000 0.821 22 G HN 0.855 nan 8.290 nan 0.000 0.536 23 I N -1.361 119.259 120.570 0.084 0.000 2.525 23 I HA 0.870 5.052 4.170 0.019 0.000 0.301 23 I C -0.398 175.813 176.117 0.156 0.000 0.992 23 I CA -1.182 60.167 61.300 0.083 0.000 1.162 23 I CB 2.073 40.101 38.000 0.047 0.000 1.332 23 I HN 0.605 nan 8.210 nan 0.000 0.458 24 I N 3.948 124.588 120.570 0.117 0.000 2.646 24 I HA 0.525 4.707 4.170 0.019 0.000 0.299 24 I C 0.090 176.283 176.117 0.126 0.000 1.036 24 I CA -0.318 61.065 61.300 0.138 0.000 1.074 24 I CB 2.113 40.162 38.000 0.082 0.000 1.258 24 I HN 0.960 nan 8.210 nan 0.000 0.430 25 S N 4.999 120.796 115.700 0.163 0.000 2.690 25 S HA 0.560 5.042 4.470 0.019 0.000 0.291 25 S C 0.911 175.557 174.600 0.078 0.000 1.138 25 S CA -0.141 58.132 58.200 0.121 0.000 1.013 25 S CB 1.736 65.049 63.200 0.187 0.000 1.053 25 S HN 0.805 nan 8.310 nan 0.000 0.539 26 A N 0.416 123.267 122.820 0.053 0.000 2.070 26 A HA -0.014 4.318 4.320 0.019 0.000 0.220 26 A C 1.565 179.173 177.584 0.039 0.000 1.159 26 A CA 1.376 53.435 52.037 0.038 0.000 0.656 26 A CB -0.856 18.160 19.000 0.025 0.000 0.800 26 A HN 0.852 nan 8.150 nan 0.000 0.453 27 E N -1.421 118.809 120.200 0.050 0.000 2.502 27 E HA 0.310 4.671 4.350 0.019 0.000 0.194 27 E C 1.245 177.869 176.600 0.041 0.000 1.062 27 E CA 0.718 57.144 56.400 0.043 0.000 0.867 27 E CB -0.104 29.625 29.700 0.048 0.000 0.888 27 E HN 0.715 nan 8.360 nan 0.000 0.510 28 G N -0.890 107.940 108.800 0.050 0.000 2.175 28 G HA2 -0.296 3.675 3.960 0.019 0.000 0.244 28 G HA3 -0.296 3.675 3.960 0.019 0.000 0.244 28 G C 0.474 175.397 174.900 0.039 0.000 0.982 28 G CA 0.272 45.397 45.100 0.042 0.000 0.641 28 G HN 0.539 nan 8.290 nan 0.000 0.527 29 K N 0.227 120.657 120.400 0.050 0.000 2.205 29 K HA 0.826 5.158 4.320 0.019 0.000 0.279 29 K C 0.085 176.683 176.600 -0.003 0.000 1.027 29 K CA -0.010 56.266 56.287 -0.019 0.000 0.932 29 K CB 0.813 33.277 32.500 -0.060 0.000 1.032 29 K HN 0.674 nan 8.250 nan 0.000 0.466 30 I N 2.041 122.559 120.570 -0.087 0.000 2.404 30 I HA 0.396 4.577 4.170 0.019 0.000 0.293 30 I C -1.048 174.991 176.117 -0.130 0.000 0.992 30 I CA -1.143 60.160 61.300 0.005 0.000 1.149 30 I CB 1.550 39.578 38.000 0.046 0.000 1.315 30 I HN 0.633 nan 8.210 nan 0.000 0.446 31 Y N 6.173 126.509 120.300 0.061 0.000 2.335 31 Y HA 0.435 4.998 4.550 0.023 0.000 0.338 31 Y C -2.266 173.653 175.900 0.033 0.000 0.977 31 Y CA -2.802 55.335 58.100 0.062 0.000 1.114 31 Y CB 0.831 39.309 38.460 0.030 0.000 1.182 31 Y HN 0.354 nan 8.280 nan 0.000 0.463 32 P HA 0.105 nan 4.420 nan 0.000 0.273 32 P C -0.621 176.704 177.300 0.042 0.000 1.250 32 P CA -0.348 62.779 63.100 0.044 0.000 0.793 32 P CB 0.773 32.491 31.700 0.030 0.000 1.011 33 L N 0.574 121.794 121.223 -0.006 0.000 2.349 33 L HA 0.454 4.806 4.340 0.019 0.000 0.275 33 L C 1.364 178.222 176.870 -0.020 0.000 1.115 33 L CA -0.256 54.571 54.840 -0.021 0.000 0.820 33 L CB 0.327 42.366 42.059 -0.033 0.000 1.135 33 L HN 0.460 nan 8.230 nan 0.000 0.445 34 G N 1.013 109.796 108.800 -0.029 0.000 2.543 34 G HA2 0.286 4.257 3.960 0.019 0.000 0.290 34 G HA3 0.286 4.257 3.960 0.019 0.000 0.290 34 G C 0.635 175.512 174.900 -0.039 0.000 1.310 34 G CA -0.344 44.742 45.100 -0.024 0.000 1.025 34 G HN 0.647 nan 8.290 nan 0.000 0.502 35 S N -0.109 115.573 115.700 -0.029 0.000 2.362 35 S HA -0.021 4.461 4.470 0.019 0.000 0.221 35 S C 0.909 175.484 174.600 -0.041 0.000 1.032 35 S CA 1.137 59.322 58.200 -0.026 0.000 0.973 35 S CB -0.363 62.827 63.200 -0.016 0.000 0.849 35 S HN 0.838 nan 8.310 nan 0.000 0.465 36 D N 1.102 121.469 120.400 -0.054 0.000 2.354 36 D HA 0.073 4.725 4.640 0.019 0.000 0.238 36 D C 0.792 177.069 176.300 -0.039 0.000 1.250 36 D CA 0.141 54.108 54.000 -0.056 0.000 0.911 36 D CB -0.132 40.638 40.800 -0.049 0.000 1.163 36 D HN -0.094 nan 8.370 nan 0.000 0.456 37 T N -0.430 114.140 114.554 0.027 0.000 2.962 37 T HA -0.016 4.346 4.350 0.019 0.000 0.270 37 T C 1.867 176.575 174.700 0.014 0.000 1.088 37 T CA 1.045 63.214 62.100 0.115 0.000 1.127 37 T CB -0.400 68.604 68.868 0.226 0.000 0.883 37 T HN 0.558 nan 8.240 nan 0.000 0.493 38 A N 1.152 123.966 122.820 -0.010 0.000 1.892 38 A HA -0.097 4.235 4.320 0.019 0.000 0.218 38 A C 2.541 180.079 177.584 -0.077 0.000 1.188 38 A CA 1.589 53.611 52.037 -0.025 0.000 0.631 38 A CB -1.017 17.969 19.000 -0.023 0.000 0.822 38 A HN 0.376 nan 8.150 nan 0.000 0.447 39 V N 0.160 120.006 119.914 -0.114 0.000 2.379 39 V HA -0.163 3.968 4.120 0.019 0.000 0.245 39 V C 2.501 178.419 176.094 -0.294 0.000 1.044 39 V CA 1.508 63.708 62.300 -0.167 0.000 1.036 39 V CB -0.564 31.167 31.823 -0.153 0.000 0.664 39 V HN 0.513 nan 8.190 nan 0.000 0.453 40 L N 0.815 121.809 121.223 -0.382 0.000 2.109 40 L HA -0.089 4.263 4.340 0.019 0.000 0.207 40 L C 2.764 179.257 176.870 -0.629 0.000 1.086 40 L CA 2.069 56.458 54.840 -0.752 0.000 0.760 40 L CB -1.301 40.159 42.059 -0.998 0.000 0.910 40 L HN 0.607 nan 8.230 nan 0.000 0.437 41 S N -1.350 114.225 115.700 -0.208 0.000 2.382 41 S HA -0.169 4.313 4.470 0.019 0.000 0.228 41 S C 1.944 176.491 174.600 -0.089 0.000 1.027 41 S CA 1.676 59.858 58.200 -0.029 0.000 0.991 41 S CB -0.665 62.582 63.200 0.078 0.000 0.823 41 S HN 0.329 nan 8.310 nan 0.000 0.469 42 T N 2.316 116.786 114.554 -0.140 0.000 2.737 42 T HA 0.104 4.466 4.350 0.019 0.000 0.265 42 T C 1.670 176.273 174.700 -0.162 0.000 1.038 42 T CA 1.279 63.313 62.100 -0.110 0.000 1.144 42 T CB -0.434 68.370 68.868 -0.106 0.000 0.866 42 T HN 0.255 nan 8.240 nan 0.000 0.434 43 I N 0.910 121.286 120.570 -0.323 0.000 2.163 43 I HA -0.081 4.100 4.170 0.019 0.000 0.243 43 I C 1.789 177.698 176.117 -0.347 0.000 1.085 43 I CA 1.178 62.246 61.300 -0.386 0.000 1.347 43 I CB -0.695 36.939 38.000 -0.610 0.000 1.044 43 I HN 0.176 nan 8.210 nan 0.000 0.408 44 F N 0.599 120.346 119.950 -0.338 0.000 2.234 44 F HA -0.094 4.446 4.527 0.022 0.000 0.299 44 F C 2.455 178.103 175.800 -0.254 0.000 1.087 44 F CA 0.859 58.528 58.000 -0.550 0.000 1.340 44 F CB -1.071 37.259 39.000 -1.116 0.000 1.031 44 F HN 0.189 nan 8.300 nan 0.000 0.500 45 E N 0.291 120.534 120.200 0.070 0.000 2.072 45 E HA -0.158 4.203 4.350 0.019 0.000 0.191 45 E C 2.340 179.056 176.600 0.194 0.000 0.985 45 E CA 1.022 57.531 56.400 0.182 0.000 0.801 45 E CB -0.385 29.401 29.700 0.144 0.000 0.750 45 E HN 0.374 nan 8.360 nan 0.000 0.452 46 L N 0.134 121.423 121.223 0.110 0.000 2.083 46 L HA -0.156 4.196 4.340 0.019 0.000 0.209 46 L C 2.438 179.388 176.870 0.135 0.000 1.083 46 L CA 0.749 55.654 54.840 0.108 0.000 0.752 46 L CB -0.370 41.719 42.059 0.049 0.000 0.899 46 L HN 0.112 nan 8.230 nan 0.000 0.433 47 F N 0.667 120.610 119.950 -0.011 0.000 2.202 47 F HA -0.233 4.303 4.527 0.015 0.000 0.301 47 F C 2.501 178.317 175.800 0.026 0.000 1.082 47 F CA 1.623 59.619 58.000 -0.005 0.000 1.313 47 F CB -0.089 38.911 39.000 0.001 0.000 1.024 47 F HN -0.048 nan 8.300 nan 0.000 0.495 48 S N -0.109 115.690 115.700 0.164 0.000 2.461 48 S HA -0.045 4.437 4.470 0.019 0.000 0.228 48 S C 1.856 176.398 174.600 -0.096 0.000 1.005 48 S CA 0.433 58.677 58.200 0.074 0.000 0.942 48 S CB -0.173 63.167 63.200 0.233 0.000 0.776 48 S HN 0.375 nan 8.310 nan 0.000 0.514 49 R N 1.528 122.026 120.500 -0.004 0.000 2.080 49 R HA -0.082 4.269 4.340 0.019 0.000 0.236 49 R C -0.748 175.482 176.300 -0.117 0.000 1.137 49 R CA 1.681 57.769 56.100 -0.020 0.000 0.943 49 R CB -1.706 28.709 30.300 0.192 0.000 0.846 49 R HN 0.346 nan 8.270 nan 0.000 0.431 50 P HA -0.092 nan 4.420 nan 0.000 0.219 50 P C 1.111 178.320 177.300 -0.152 0.000 1.150 50 P CA 1.212 64.236 63.100 -0.127 0.000 0.814 50 P CB -0.029 31.582 31.700 -0.149 0.000 0.787 51 I N -0.961 119.491 120.570 -0.196 0.000 2.179 51 I HA -0.213 3.968 4.170 0.019 0.000 0.242 51 I C 2.341 178.368 176.117 -0.149 0.000 1.088 51 I CA 1.397 62.599 61.300 -0.163 0.000 1.357 51 I CB -0.598 37.305 38.000 -0.162 0.000 1.051 51 I HN -0.162 nan 8.210 nan 0.000 0.409 52 I N 0.802 121.237 120.570 -0.225 0.000 2.286 52 I HA -0.310 3.871 4.170 0.019 0.000 0.248 52 I C 2.322 178.325 176.117 -0.189 0.000 1.115 52 I CA 1.670 62.806 61.300 -0.273 0.000 1.392 52 I CB -0.538 37.102 38.000 -0.600 0.000 1.065 52 I HN 0.338 nan 8.210 nan 0.000 0.418 53 N N 1.245 119.848 118.700 -0.161 0.000 2.142 53 N HA -0.233 4.519 4.740 0.019 0.000 0.186 53 N C 1.870 177.356 175.510 -0.039 0.000 1.023 53 N CA 1.438 54.443 53.050 -0.075 0.000 0.852 53 N CB -0.090 38.373 38.487 -0.041 0.000 0.998 53 N HN 0.158 nan 8.380 nan 0.000 0.424 54 K N 0.081 120.453 120.400 -0.047 0.000 2.032 54 K HA -0.101 4.231 4.320 0.019 0.000 0.209 54 K C 1.672 178.282 176.600 0.016 0.000 1.048 54 K CA 1.263 57.538 56.287 -0.019 0.000 0.927 54 K CB -0.101 32.380 32.500 -0.032 0.000 0.712 54 K HN 0.178 nan 8.250 nan 0.000 0.441 55 I N 1.376 121.953 120.570 0.011 0.000 2.252 55 I HA -0.175 4.007 4.170 0.019 0.000 0.245 55 I C 2.601 178.791 176.117 0.122 0.000 1.102 55 I CA 1.325 62.669 61.300 0.073 0.000 1.385 55 I CB -1.617 36.393 38.000 0.018 0.000 1.064 55 I HN 0.228 nan 8.210 nan 0.000 0.414 56 A N 0.726 123.565 122.820 0.031 0.000 1.883 56 A HA -0.222 4.109 4.320 0.019 0.000 0.217 56 A C 2.277 179.967 177.584 0.176 0.000 1.186 56 A CA 1.711 53.781 52.037 0.055 0.000 0.624 56 A CB -0.651 18.347 19.000 -0.003 0.000 0.822 56 A HN 0.478 nan 8.150 nan 0.000 0.444 57 E N -0.568 119.691 120.200 0.099 0.000 2.077 57 E HA -0.145 4.217 4.350 0.019 0.000 0.193 57 E C 2.203 178.858 176.600 0.092 0.000 0.989 57 E CA 1.323 57.770 56.400 0.078 0.000 0.800 57 E CB -0.132 29.586 29.700 0.031 0.000 0.746 57 E HN 0.399 nan 8.360 nan 0.000 0.452 58 K N -0.073 120.387 120.400 0.099 0.000 2.218 58 K HA -0.132 4.199 4.320 0.019 0.000 0.205 58 K C 1.672 178.268 176.600 -0.007 0.000 1.046 58 K CA 1.105 57.416 56.287 0.041 0.000 0.933 58 K CB -0.468 32.056 32.500 0.041 0.000 0.728 58 K HN 0.425 nan 8.250 nan 0.000 0.454 59 H N -2.034 117.100 119.070 0.107 0.000 2.551 59 H HA 0.217 4.785 4.556 0.020 0.000 0.271 59 H C 1.465 176.879 175.328 0.143 0.000 0.984 59 H CA 0.638 56.792 56.048 0.177 0.000 1.164 59 H CB 0.904 30.851 29.762 0.308 0.000 1.437 59 H HN 0.520 nan 8.280 nan 0.000 0.550 60 G N 0.751 109.643 108.800 0.154 0.000 2.132 60 G HA2 -0.264 3.707 3.960 0.019 0.000 0.234 60 G HA3 -0.264 3.707 3.960 0.019 0.000 0.234 60 G C -0.532 174.282 174.900 -0.142 0.000 0.989 60 G CA -0.244 44.839 45.100 -0.028 0.000 0.676 60 G HN 0.288 nan 8.290 nan 0.000 0.522 61 Y N -0.678 119.596 120.300 -0.042 0.000 2.352 61 Y HA 0.702 5.264 4.550 0.020 0.000 0.326 61 Y C 0.820 176.608 175.900 -0.185 0.000 1.166 61 Y CA -1.239 56.785 58.100 -0.127 0.000 1.182 61 Y CB 0.956 39.366 38.460 -0.084 0.000 1.216 61 Y HN 0.059 nan 8.280 nan 0.000 0.474 62 I N 2.526 122.966 120.570 -0.216 0.000 2.365 62 I HA 0.247 4.428 4.170 0.019 0.000 0.291 62 I C -0.404 175.636 176.117 -0.128 0.000 1.004 62 I CA -0.429 60.693 61.300 -0.296 0.000 1.311 62 I CB 1.217 38.771 38.000 -0.744 0.000 1.401 62 I HN 0.305 nan 8.210 nan 0.000 0.491 63 V N 7.046 126.958 119.914 -0.004 0.000 2.384 63 V HA 0.543 4.675 4.120 0.019 0.000 0.287 63 V C -0.582 175.605 176.094 0.154 0.000 1.020 63 V CA -0.217 62.143 62.300 0.099 0.000 0.850 63 V CB 1.434 33.314 31.823 0.096 0.000 0.987 63 V HN 0.888 nan 8.190 nan 0.000 0.436 64 E N 4.836 125.172 120.200 0.227 0.000 2.224 64 E HA 0.497 4.859 4.350 0.019 0.000 0.265 64 E C -0.819 175.881 176.600 0.167 0.000 0.878 64 E CA -0.584 55.944 56.400 0.214 0.000 0.759 64 E CB 1.813 31.700 29.700 0.311 0.000 1.164 64 E HN 0.827 nan 8.360 nan 0.000 0.414 65 E N 3.503 123.753 120.200 0.084 0.000 2.227 65 E HA 0.345 4.707 4.350 0.019 0.000 0.268 65 E C -2.339 174.236 176.600 -0.042 0.000 0.990 65 E CA -2.277 54.096 56.400 -0.044 0.000 0.856 65 E CB 1.154 30.800 29.700 -0.089 0.000 1.159 65 E HN 0.371 nan 8.360 nan 0.000 0.401 66 P HA -0.052 nan 4.420 nan 0.000 0.264 66 P C 0.024 177.276 177.300 -0.080 0.000 1.193 66 P CA 0.115 63.173 63.100 -0.070 0.000 0.763 66 P CB 0.528 32.202 31.700 -0.042 0.000 0.810 67 K N 0.839 121.173 120.400 -0.110 0.000 2.314 67 K HA 0.039 4.371 4.320 0.019 0.000 0.198 67 K C 0.875 177.405 176.600 -0.116 0.000 1.045 67 K CA 0.747 56.975 56.287 -0.097 0.000 0.988 67 K CB -0.172 32.267 32.500 -0.102 0.000 0.783 67 K HN 0.613 nan 8.250 nan 0.000 0.484 68 Q N 0.312 120.002 119.800 -0.183 0.000 2.345 68 Q HA 0.311 4.663 4.340 0.019 0.000 0.268 68 Q C -0.534 175.436 176.000 -0.051 0.000 1.054 68 Q CA -0.797 54.893 55.803 -0.187 0.000 0.835 68 Q CB 1.537 29.999 28.738 -0.461 0.000 1.339 68 Q HN 0.133 nan 8.270 nan 0.000 0.447 69 Q N 1.099 120.921 119.800 0.037 0.000 2.443 69 Q HA 0.077 4.429 4.340 0.019 0.000 0.232 69 Q C 0.048 176.196 176.000 0.248 0.000 1.026 69 Q CA 0.158 56.021 55.803 0.100 0.000 0.924 69 Q CB 0.307 29.081 28.738 0.060 0.000 1.256 69 Q HN 0.598 nan 8.270 nan 0.000 0.519 70 N N 0.001 118.802 118.700 0.168 0.000 2.741 70 N HA -0.181 4.570 4.740 0.019 0.000 0.251 70 N C -1.274 174.301 175.510 0.108 0.000 1.112 70 N CA 0.955 54.080 53.050 0.126 0.000 0.750 70 N CB -1.511 37.015 38.487 0.066 0.000 1.119 70 N HN 0.487 nan 8.380 nan 0.000 0.561 71 H N -0.832 118.281 119.070 0.071 0.000 2.505 71 H HA 0.415 4.980 4.556 0.015 0.000 0.338 71 H C -0.358 175.040 175.328 0.115 0.000 1.057 71 H CA -0.635 55.476 56.048 0.105 0.000 1.202 71 H CB 0.700 30.495 29.762 0.055 0.000 1.466 71 H HN 0.198 nan 8.280 nan 0.000 0.499 72 Y N 5.691 126.043 120.300 0.087 0.000 2.301 72 Y HA 0.401 4.957 4.550 0.011 0.000 0.328 72 Y C -2.725 173.121 175.900 -0.088 0.000 1.242 72 Y CA -2.127 55.963 58.100 -0.018 0.000 1.323 72 Y CB 1.080 39.496 38.460 -0.073 0.000 1.266 72 Y HN 0.465 nan 8.280 nan 0.000 0.527 73 P HA 0.176 nan 4.420 nan 0.000 0.288 73 P C -0.529 176.522 177.300 -0.415 0.000 1.297 73 P CA -0.254 62.227 63.100 -1.032 0.000 0.864 73 P CB 1.669 32.535 31.700 -1.390 0.000 1.237 74 D N -0.490 119.707 120.400 -0.339 0.000 2.133 74 D HA -0.076 4.576 4.640 0.019 0.000 0.195 74 D C 0.095 175.896 176.300 -0.832 0.000 0.997 74 D CA 1.933 55.624 54.000 -0.516 0.000 0.840 74 D CB -0.187 40.358 40.800 -0.425 0.000 0.947 74 D HN 0.362 nan 8.370 nan 0.000 0.452 75 F N -0.883 119.020 119.950 -0.078 0.000 2.574 75 F HA 0.293 4.835 4.527 0.026 0.000 0.313 75 F C -0.039 175.741 175.800 -0.032 0.000 1.130 75 F CA -0.836 57.148 58.000 -0.027 0.000 0.936 75 F CB 2.114 41.110 39.000 -0.007 0.000 1.219 75 F HN -0.516 nan 8.300 nan 0.000 0.445 76 T N 4.554 119.246 114.554 0.230 0.000 2.771 76 T HA 0.688 5.050 4.350 0.019 0.000 0.281 76 T C -0.853 174.002 174.700 0.259 0.000 0.982 76 T CA -0.425 61.832 62.100 0.262 0.000 0.978 76 T CB 0.857 69.952 68.868 0.378 0.000 0.930 76 T HN 0.190 nan 8.240 nan 0.000 0.447 77 L N 4.795 126.123 121.223 0.174 0.000 2.346 77 L HA 0.750 5.101 4.340 0.019 0.000 0.276 77 L C -0.771 176.298 176.870 0.331 0.000 1.006 77 L CA -0.726 54.208 54.840 0.156 0.000 0.817 77 L CB 1.153 43.157 42.059 -0.093 0.000 1.272 77 L HN 0.774 nan 8.230 nan 0.000 0.421 78 Y N -0.130 120.299 120.300 0.215 0.000 2.687 78 Y HA 0.559 5.120 4.550 0.018 0.000 0.338 78 Y C -1.461 174.391 175.900 -0.080 0.000 1.189 78 Y CA -1.519 56.653 58.100 0.119 0.000 1.097 78 Y CB 1.058 39.429 38.460 -0.148 0.000 1.342 78 Y HN 0.378 nan 8.280 nan 0.000 0.461 79 K N 2.616 122.900 120.400 -0.193 0.000 2.156 79 K HA 0.362 4.694 4.320 0.019 0.000 0.271 79 K C -2.256 174.311 176.600 -0.055 0.000 0.995 79 K CA -1.931 54.156 56.287 -0.333 0.000 0.890 79 K CB 1.629 33.874 32.500 -0.426 0.000 1.073 79 K HN 0.399 nan 8.250 nan 0.000 0.454 80 P HA -0.197 nan 4.420 nan 0.000 0.218 80 P C 0.871 178.176 177.300 0.008 0.000 1.148 80 P CA 1.233 64.353 63.100 0.034 0.000 0.822 80 P CB 0.208 31.894 31.700 -0.025 0.000 0.784 81 S N -1.522 114.151 115.700 -0.044 0.000 2.607 81 S HA -0.015 4.467 4.470 0.019 0.000 0.224 81 S C 0.669 175.242 174.600 -0.045 0.000 0.969 81 S CA 0.420 58.592 58.200 -0.046 0.000 0.927 81 S CB -0.726 62.437 63.200 -0.062 0.000 0.772 81 S HN 0.234 nan 8.310 nan 0.000 0.533 82 E N 1.616 121.792 120.200 -0.040 0.000 3.935 82 E HA 0.182 4.543 4.350 0.019 0.000 0.226 82 E C -2.197 174.360 176.600 -0.072 0.000 1.220 82 E CA -1.737 54.633 56.400 -0.049 0.000 1.226 82 E CB 1.236 30.908 29.700 -0.046 0.000 1.237 82 E HN 0.314 nan 8.360 nan 0.000 0.417 83 P HA -0.157 nan 4.420 nan 0.000 0.219 83 P C 0.424 177.544 177.300 -0.300 0.000 1.146 83 P CA 1.121 64.079 63.100 -0.236 0.000 0.808 83 P CB 0.345 31.936 31.700 -0.181 0.000 0.779 84 N N -0.596 117.990 118.700 -0.190 0.000 2.251 84 N HA 0.087 4.839 4.740 0.019 0.000 0.217 84 N C 0.115 175.531 175.510 -0.156 0.000 1.124 84 N CA 0.171 53.112 53.050 -0.180 0.000 0.843 84 N CB 0.076 38.499 38.487 -0.108 0.000 1.024 84 N HN 0.140 nan 8.380 nan 0.000 0.501 85 K N 0.177 120.485 120.400 -0.153 0.000 3.202 85 K HA 0.215 4.546 4.320 0.019 0.000 0.206 85 K C -0.477 176.051 176.600 -0.119 0.000 1.142 85 K CA -0.283 55.943 56.287 -0.102 0.000 0.979 85 K CB 0.896 33.376 32.500 -0.034 0.000 0.863 85 K HN -0.026 nan 8.250 nan 0.000 0.479 86 K N 1.008 121.248 120.400 -0.266 0.000 2.258 86 K HA 0.311 4.642 4.320 0.019 0.000 0.264 86 K C -0.045 176.450 176.600 -0.175 0.000 1.007 86 K CA -0.012 56.091 56.287 -0.307 0.000 0.941 86 K CB 0.951 32.953 32.500 -0.831 0.000 0.966 86 K HN 0.120 nan 8.250 nan 0.000 0.480 87 I N 1.586 122.071 120.570 -0.141 0.000 2.406 87 I HA 0.248 4.429 4.170 0.019 0.000 0.290 87 I C -0.346 175.644 176.117 -0.212 0.000 0.999 87 I CA -0.768 60.311 61.300 -0.369 0.000 1.124 87 I CB 1.925 39.483 38.000 -0.737 0.000 1.289 87 I HN 0.572 nan 8.210 nan 0.000 0.441 88 A N 7.954 130.568 122.820 -0.344 0.000 2.290 88 A HA 0.817 5.148 4.320 0.019 0.000 0.310 88 A C -0.527 176.917 177.584 -0.233 0.000 1.202 88 A CA -0.346 51.483 52.037 -0.347 0.000 0.837 88 A CB 0.419 19.034 19.000 -0.642 0.000 1.139 88 A HN 0.690 nan 8.150 nan 0.000 0.509 89 I N 2.096 122.616 120.570 -0.084 0.000 2.447 89 I HA 0.316 4.498 4.170 0.019 0.000 0.287 89 I C -1.200 175.000 176.117 0.137 0.000 1.023 89 I CA -0.499 60.871 61.300 0.118 0.000 1.083 89 I CB 2.175 40.300 38.000 0.208 0.000 1.245 89 I HN 0.563 nan 8.210 nan 0.000 0.434 90 D N 6.430 126.927 120.400 0.161 0.000 2.505 90 D HA 0.542 5.194 4.640 0.019 0.000 0.249 90 D C -0.687 175.726 176.300 0.189 0.000 1.082 90 D CA -0.278 53.813 54.000 0.151 0.000 0.839 90 D CB 2.059 42.996 40.800 0.229 0.000 1.317 90 D HN 0.269 nan 8.370 nan 0.000 0.497 91 I N 3.467 124.165 120.570 0.213 0.000 2.365 91 I HA 0.304 4.485 4.170 0.019 0.000 0.291 91 I C 0.255 176.487 176.117 0.193 0.000 1.004 91 I CA -0.562 60.870 61.300 0.221 0.000 1.311 91 I CB 0.789 38.989 38.000 0.333 0.000 1.401 91 I HN -0.024 nan 8.210 nan 0.000 0.491 92 K N 4.259 124.748 120.400 0.148 0.000 2.435 92 K HA 0.680 5.011 4.320 0.019 0.000 0.251 92 K C -0.861 175.963 176.600 0.373 0.000 0.954 92 K CA -0.735 55.689 56.287 0.228 0.000 0.820 92 K CB 2.483 35.091 32.500 0.179 0.000 1.292 92 K HN 0.471 nan 8.250 nan 0.000 0.436 93 T N 0.051 114.899 114.554 0.491 0.000 2.909 93 T HA 0.580 4.942 4.350 0.019 0.000 0.299 93 T C -0.711 174.240 174.700 0.418 0.000 1.073 93 T CA -0.508 61.922 62.100 0.550 0.000 0.999 93 T CB 2.311 71.480 68.868 0.501 0.000 1.098 93 T HN 0.571 nan 8.240 nan 0.000 0.477 94 T N 0.876 115.596 114.554 0.278 0.000 2.731 94 T HA 0.719 5.080 4.350 0.019 0.000 0.300 94 T C -2.007 172.681 174.700 -0.020 0.000 1.283 94 T CA -0.642 61.472 62.100 0.024 0.000 1.005 94 T CB 1.117 69.703 68.868 -0.470 0.000 1.420 94 T HN 0.610 nan 8.240 nan 0.000 0.503 95 Y N -0.787 119.295 120.300 -0.362 0.000 2.634 95 Y HA 0.863 5.424 4.550 0.019 0.000 0.340 95 Y C -0.479 175.197 175.900 -0.372 0.000 1.058 95 Y CA -0.974 56.717 58.100 -0.682 0.000 1.081 95 Y CB 1.536 39.465 38.460 -0.884 0.000 1.295 95 Y HN 0.641 nan 8.280 nan 0.000 0.487 96 T N 0.317 114.625 114.554 -0.410 0.000 2.906 96 T HA 0.314 4.675 4.350 0.019 0.000 0.295 96 T C -0.262 174.372 174.700 -0.110 0.000 1.061 96 T CA -0.730 61.154 62.100 -0.359 0.000 1.000 96 T CB 1.482 70.236 68.868 -0.191 0.000 1.103 96 T HN 0.918 nan 8.240 nan 0.000 0.486 97 N N 0.827 119.476 118.700 -0.085 0.000 2.402 97 N HA 0.156 4.908 4.740 0.019 0.000 0.174 97 N C 0.181 175.714 175.510 0.039 0.000 1.027 97 N CA 0.185 53.274 53.050 0.065 0.000 0.891 97 N CB 0.200 38.733 38.487 0.076 0.000 1.016 97 N HN 0.691 nan 8.380 nan 0.000 0.439 98 K N 1.074 121.476 120.400 0.003 0.000 2.345 98 K HA 0.538 4.870 4.320 0.019 0.000 0.255 98 K C -0.469 176.133 176.600 0.004 0.000 0.934 98 K CA -0.300 55.995 56.287 0.012 0.000 0.801 98 K CB 0.345 32.853 32.500 0.012 0.000 1.137 98 K HN 0.283 nan 8.250 nan 0.000 0.424 99 E N 0.029 120.238 120.200 0.014 0.000 2.442 99 E HA 0.364 4.726 4.350 0.019 0.000 0.262 99 E C 1.122 177.734 176.600 0.020 0.000 1.004 99 E CA 1.043 57.449 56.400 0.011 0.000 0.928 99 E CB -1.133 28.575 29.700 0.013 0.000 0.937 99 E HN 2.400 nan 8.360 nan 0.000 0.446 100 N N -0.210 118.507 118.700 0.030 0.000 2.909 100 N HA -0.227 4.524 4.740 0.019 0.000 0.242 100 N C 0.632 176.231 175.510 0.148 0.000 0.975 100 N CA 1.994 55.094 53.050 0.084 0.000 0.921 100 N CB -2.230 36.292 38.487 0.059 0.000 1.112 100 N HN 1.272 nan 8.380 nan 0.000 0.581 101 E N -0.122 120.120 120.200 0.069 0.000 2.405 101 E HA 0.365 4.727 4.350 0.019 0.000 0.253 101 E C -0.240 176.340 176.600 -0.033 0.000 1.257 101 E CA -0.545 55.884 56.400 0.049 0.000 0.960 101 E CB 0.638 30.332 29.700 -0.011 0.000 1.077 101 E HN 0.555 nan 8.360 nan 0.000 0.512 102 K N 0.533 120.797 120.400 -0.226 0.000 2.355 102 K HA 0.254 4.586 4.320 0.019 0.000 0.270 102 K C 0.191 176.659 176.600 -0.220 0.000 1.003 102 K CA 0.050 56.069 56.287 -0.447 0.000 0.957 102 K CB 0.322 32.269 32.500 -0.923 0.000 0.939 102 K HN 0.453 nan 8.250 nan 0.000 0.482 103 I N -2.820 117.687 120.570 -0.105 0.000 3.042 103 I HA 0.795 4.976 4.170 0.019 0.000 0.310 103 I C -0.924 175.272 176.117 0.131 0.000 1.117 103 I CA -1.104 60.164 61.300 -0.053 0.000 1.003 103 I CB 2.165 40.033 38.000 -0.220 0.000 1.228 103 I HN 0.471 nan 8.210 nan 0.000 0.443 104 K N 2.503 122.867 120.400 -0.059 0.000 2.546 104 K HA 0.769 5.100 4.320 0.019 0.000 0.264 104 K C -2.091 174.387 176.600 -0.203 0.000 0.937 104 K CA -0.494 55.851 56.287 0.097 0.000 0.833 104 K CB 1.621 34.236 32.500 0.192 0.000 1.378 104 K HN 0.572 nan 8.250 nan 0.000 0.432 105 F N 0.633 120.688 119.950 0.176 0.000 2.556 105 F HA 0.636 5.168 4.527 0.009 0.000 0.327 105 F C 1.165 177.044 175.800 0.132 0.000 1.059 105 F CA -0.675 57.407 58.000 0.138 0.000 0.953 105 F CB 2.827 41.914 39.000 0.146 0.000 1.227 105 F HN 0.536 nan 8.300 nan 0.000 0.478 106 T N 0.288 115.023 114.554 0.302 0.000 2.744 106 T HA 0.467 4.828 4.350 0.019 0.000 0.291 106 T C 0.113 174.929 174.700 0.193 0.000 0.957 106 T CA -0.643 61.572 62.100 0.191 0.000 1.002 106 T CB 0.504 69.457 68.868 0.142 0.000 0.919 106 T HN 0.555 nan 8.240 nan 0.000 0.468 107 L N 2.760 124.057 121.223 0.124 0.000 2.728 107 L HA 0.457 4.809 4.340 0.019 0.000 0.235 107 L C 1.397 178.309 176.870 0.070 0.000 1.197 107 L CA -0.277 54.630 54.840 0.112 0.000 0.992 107 L CB -1.067 41.045 42.059 0.089 0.000 1.263 107 L HN 1.207 nan 8.230 nan 0.000 0.484 108 G N -0.393 108.435 108.800 0.046 0.000 2.707 108 G HA2 -0.088 3.883 3.960 0.019 0.000 0.686 108 G HA3 -0.088 3.883 3.960 0.019 0.000 0.686 108 G C 0.094 174.912 174.900 -0.138 0.000 1.315 108 G CA -0.755 44.348 45.100 0.005 0.000 0.832 108 G HN 0.363 nan 8.290 nan 0.000 0.573 109 G N -0.943 107.721 108.800 -0.227 0.000 2.559 109 G HA2 0.529 4.501 3.960 0.019 0.000 0.235 109 G HA3 0.529 4.501 3.960 0.019 0.000 0.235 109 G C 0.620 175.260 174.900 -0.434 0.000 1.266 109 G CA 0.769 45.645 45.100 -0.373 0.000 0.847 109 G HN 1.846 nan 8.290 nan 0.000 0.583 110 Y N -1.430 118.687 120.300 -0.305 0.000 2.507 110 Y HA 0.323 4.886 4.550 0.022 0.000 0.254 110 Y C 1.638 177.401 175.900 -0.229 0.000 1.171 110 Y CA 0.119 58.058 58.100 -0.268 0.000 1.238 110 Y CB -0.094 38.350 38.460 -0.026 0.000 1.148 110 Y HN 0.448 nan 8.280 nan 0.000 0.525 111 T N -3.081 111.240 114.554 -0.388 0.000 3.145 111 T HA 0.306 4.668 4.350 0.019 0.000 0.281 111 T C 0.832 175.353 174.700 -0.299 0.000 1.003 111 T CA 0.262 62.202 62.100 -0.267 0.000 0.901 111 T CB -0.356 68.362 68.868 -0.250 0.000 1.112 111 T HN 0.354 nan 8.240 nan 0.000 0.535 112 S N 1.829 117.254 115.700 -0.458 0.000 3.464 112 S HA 0.307 4.789 4.470 0.019 0.000 0.176 112 S C 1.450 175.787 174.600 -0.439 0.000 0.824 112 S CA 0.040 57.992 58.200 -0.414 0.000 1.290 112 S CB -1.020 61.926 63.200 -0.423 0.000 0.644 112 S HN 0.321 nan 8.310 nan 0.000 0.659 113 F N 2.562 122.372 119.950 -0.233 0.000 2.333 113 F HA 0.152 4.686 4.527 0.012 0.000 0.300 113 F C 2.088 177.529 175.800 -0.599 0.000 1.083 113 F CA 0.542 58.371 58.000 -0.285 0.000 1.395 113 F CB -1.180 37.728 39.000 -0.153 0.000 1.056 113 F HN 0.410 nan 8.300 nan 0.000 0.529 114 I N -0.839 119.208 120.570 -0.871 0.000 2.830 114 I HA 0.041 4.223 4.170 0.019 0.000 0.263 114 I C 1.845 177.716 176.117 -0.409 0.000 1.230 114 I CA 0.978 61.817 61.300 -0.768 0.000 1.480 114 I CB -0.352 37.288 38.000 -0.600 0.000 1.095 114 I HN 0.073 nan 8.210 nan 0.000 0.455 115 R N 0.721 121.043 120.500 -0.298 0.000 2.404 115 R HA 0.262 4.613 4.340 0.019 0.000 0.237 115 R C 0.030 176.277 176.300 -0.088 0.000 0.907 115 R CA -0.045 55.966 56.100 -0.147 0.000 1.063 115 R CB 0.155 30.392 30.300 -0.105 0.000 1.134 115 R HN 0.281 nan 8.270 nan 0.000 0.529 116 N N 0.705 119.351 118.700 -0.090 0.000 2.558 116 N HA 0.018 4.770 4.740 0.019 0.000 0.285 116 N C -0.347 175.198 175.510 0.057 0.000 1.112 116 N CA -0.148 52.898 53.050 -0.008 0.000 0.857 116 N CB 1.290 39.769 38.487 -0.013 0.000 1.376 116 N HN -0.162 nan 8.380 nan 0.000 0.526 117 N N 1.706 120.473 118.700 0.111 0.000 2.182 117 N HA -0.191 4.561 4.740 0.019 0.000 0.192 117 N C 0.905 176.569 175.510 0.256 0.000 1.007 117 N CA 2.522 55.704 53.050 0.220 0.000 0.873 117 N CB 0.244 38.855 38.487 0.206 0.000 0.998 117 N HN 0.676 nan 8.380 nan 0.000 0.436 118 T N -4.243 110.422 114.554 0.185 0.000 3.252 118 T HA 0.242 4.604 4.350 0.019 0.000 0.286 118 T C 0.019 174.819 174.700 0.168 0.000 1.013 118 T CA -0.675 61.539 62.100 0.192 0.000 0.914 118 T CB 0.020 68.975 68.868 0.145 0.000 1.131 118 T HN 0.040 nan 8.240 nan 0.000 0.529 119 K N 2.241 122.730 120.400 0.149 0.000 2.262 119 K HA 0.404 4.735 4.320 0.019 0.000 0.282 119 K C -0.055 176.611 176.600 0.111 0.000 1.066 119 K CA 0.077 56.416 56.287 0.085 0.000 0.901 119 K CB -0.336 32.177 32.500 0.021 0.000 1.089 119 K HN 0.211 nan 8.250 nan 0.000 0.476 120 N N 1.996 120.666 118.700 -0.050 0.000 2.735 120 N HA -0.248 4.504 4.740 0.019 0.000 0.248 120 N C -1.065 174.484 175.510 0.065 0.000 1.083 120 N CA 1.097 53.989 53.050 -0.263 0.000 0.703 120 N CB -1.158 37.265 38.487 -0.108 0.000 1.005 120 N HN 0.635 nan 8.380 nan 0.000 0.550 121 I N -1.112 119.596 120.570 0.229 0.000 2.769 121 I HA 0.329 4.510 4.170 0.019 0.000 0.298 121 I C 1.290 177.607 176.117 0.334 0.000 1.128 121 I CA -0.949 60.520 61.300 0.282 0.000 1.031 121 I CB 1.528 39.661 38.000 0.223 0.000 1.235 121 I HN -0.109 nan 8.210 nan 0.000 0.423 122 V N 4.309 124.375 119.914 0.254 0.000 2.427 122 V HA -0.021 4.110 4.120 0.019 0.000 0.248 122 V C 0.105 176.126 176.094 -0.121 0.000 1.051 122 V CA 1.229 63.567 62.300 0.062 0.000 1.048 122 V CB -0.908 30.930 31.823 0.026 0.000 0.666 122 V HN 0.638 nan 8.190 nan 0.000 0.456 123 Y N -0.420 120.020 120.300 0.233 0.000 2.570 123 Y HA 0.700 5.262 4.550 0.019 0.000 0.345 123 Y C -2.537 173.507 175.900 0.240 0.000 1.014 123 Y CA -2.915 55.243 58.100 0.097 0.000 1.063 123 Y CB 1.578 39.922 38.460 -0.195 0.000 1.272 123 Y HN -0.093 nan 8.280 nan 0.000 0.477 124 P HA -0.069 nan 4.420 nan 0.000 0.265 124 P C 0.505 178.071 177.300 0.444 0.000 1.187 124 P CA 0.429 63.719 63.100 0.317 0.000 0.766 124 P CB 0.392 32.214 31.700 0.204 0.000 0.820 125 F N 3.924 124.080 119.950 0.343 0.000 2.154 125 F HA -0.253 4.285 4.527 0.017 0.000 0.301 125 F C 1.611 177.648 175.800 0.395 0.000 1.087 125 F CA 2.217 60.466 58.000 0.415 0.000 1.274 125 F CB -0.390 38.803 39.000 0.322 0.000 1.009 125 F HN 0.332 nan 8.300 nan 0.000 0.485 126 D N -0.624 119.951 120.400 0.292 0.000 2.378 126 D HA -0.160 4.492 4.640 0.019 0.000 0.227 126 D C 1.486 177.796 176.300 0.017 0.000 1.012 126 D CA 0.731 54.804 54.000 0.121 0.000 0.905 126 D CB -0.965 39.928 40.800 0.155 0.000 0.895 126 D HN 0.480 nan 8.370 nan 0.000 0.532 127 Q N -1.101 118.685 119.800 -0.024 0.000 2.392 127 Q HA 0.061 4.413 4.340 0.019 0.000 0.203 127 Q C -0.360 175.430 176.000 -0.351 0.000 0.917 127 Q CA 0.121 55.795 55.803 -0.215 0.000 0.939 127 Q CB 0.249 28.793 28.738 -0.323 0.000 1.063 127 Q HN 0.396 nan 8.270 nan 0.000 0.516 128 Y N 0.260 120.430 120.300 -0.217 0.000 2.320 128 Y HA 0.091 4.655 4.550 0.022 0.000 0.334 128 Y C 0.946 176.672 175.900 -0.290 0.000 1.055 128 Y CA -0.865 57.045 58.100 -0.317 0.000 1.143 128 Y CB 0.781 38.962 38.460 -0.464 0.000 1.193 128 Y HN 0.033 nan 8.280 nan 0.000 0.477 129 I N -0.324 120.182 120.570 -0.106 0.000 3.968 129 I HA 0.554 4.736 4.170 0.019 0.000 0.328 129 I C 0.525 176.606 176.117 -0.059 0.000 1.290 129 I CA -0.577 60.687 61.300 -0.060 0.000 1.163 129 I CB -0.417 37.565 38.000 -0.030 0.000 1.024 129 I HN 0.353 nan 8.210 nan 0.000 0.413 130 A N 0.060 122.738 122.820 -0.237 0.000 2.574 130 A HA 0.759 5.091 4.320 0.019 0.000 0.297 130 A C -1.349 175.906 177.584 -0.549 0.000 1.062 130 A CA -0.450 51.455 52.037 -0.220 0.000 0.686 130 A CB 1.011 19.823 19.000 -0.315 0.000 1.285 130 A HN 0.295 nan 8.150 nan 0.000 0.403 131 H N 1.106 120.182 119.070 0.010 0.000 2.906 131 H HA 0.338 4.905 4.556 0.018 0.000 0.324 131 H C -1.578 173.921 175.328 0.286 0.000 0.973 131 H CA -0.214 55.885 56.048 0.085 0.000 1.321 131 H CB 0.982 30.882 29.762 0.231 0.000 1.535 131 H HN 0.672 nan 8.280 nan 0.000 0.518 132 W N 3.146 124.522 121.300 0.127 0.000 2.627 132 W HA 0.419 5.089 4.660 0.015 0.000 0.339 132 W C -0.193 176.373 176.519 0.078 0.000 1.058 132 W CA -0.872 56.514 57.345 0.069 0.000 1.223 132 W CB 1.219 30.683 29.460 0.007 0.000 1.389 132 W HN 0.327 nan 8.180 nan 0.000 0.541 133 I N 4.024 124.757 120.570 0.272 0.000 2.406 133 I HA 0.330 4.511 4.170 0.019 0.000 0.290 133 I C -0.222 175.880 176.117 -0.024 0.000 0.999 133 I CA -1.261 60.117 61.300 0.129 0.000 1.124 133 I CB 1.257 39.314 38.000 0.096 0.000 1.289 133 I HN 0.218 nan 8.210 nan 0.000 0.441 134 I N 5.342 125.851 120.570 -0.102 0.000 2.307 134 I HA 0.343 4.525 4.170 0.019 0.000 0.289 134 I C 0.687 176.462 176.117 -0.570 0.000 1.021 134 I CA -0.184 60.933 61.300 -0.305 0.000 1.224 134 I CB 1.493 39.427 38.000 -0.110 0.000 1.376 134 I HN 0.629 nan 8.210 nan 0.000 0.470 135 G N 5.877 113.884 108.800 -1.322 0.000 2.343 135 G HA2 0.513 4.485 3.960 0.019 0.000 0.319 135 G HA3 0.513 4.485 3.960 0.019 0.000 0.319 135 G C -1.411 172.874 174.900 -1.024 0.000 1.126 135 G CA -0.220 43.961 45.100 -1.532 0.000 0.889 135 G HN 0.393 nan 8.290 nan 0.000 0.457 136 Y N 1.126 121.290 120.300 -0.225 0.000 2.352 136 Y HA 0.524 5.087 4.550 0.021 0.000 0.339 136 Y C 0.126 176.088 175.900 0.103 0.000 0.992 136 Y CA -0.570 57.438 58.100 -0.153 0.000 1.100 136 Y CB 2.657 40.928 38.460 -0.313 0.000 1.192 136 Y HN 0.364 nan 8.280 nan 0.000 0.458 137 V N 4.359 124.374 119.914 0.170 0.000 2.735 137 V HA 0.515 4.646 4.120 0.019 0.000 0.310 137 V C -1.166 175.009 176.094 0.135 0.000 1.061 137 V CA -1.163 61.223 62.300 0.144 0.000 0.913 137 V CB 1.530 33.400 31.823 0.078 0.000 1.005 137 V HN 0.658 nan 8.190 nan 0.000 0.428 138 Y N 0.313 120.671 120.300 0.098 0.000 2.588 138 Y HA 0.821 5.377 4.550 0.011 0.000 0.343 138 Y C -0.389 175.616 175.900 0.175 0.000 1.065 138 Y CA -1.132 57.045 58.100 0.129 0.000 1.038 138 Y CB 1.539 40.134 38.460 0.225 0.000 1.297 138 Y HN 0.419 nan 8.280 nan 0.000 0.467 139 T N 2.457 117.136 114.554 0.209 0.000 2.799 139 T HA 0.661 5.023 4.350 0.019 0.000 0.286 139 T C 0.390 175.263 174.700 0.289 0.000 0.973 139 T CA -0.373 61.803 62.100 0.127 0.000 1.035 139 T CB 0.580 69.513 68.868 0.109 0.000 0.932 139 T HN 1.022 nan 8.240 nan 0.000 0.469 140 R N 1.749 122.389 120.500 0.235 0.000 2.679 140 R HA 0.528 4.879 4.340 0.019 0.000 0.268 140 R C -0.390 176.027 176.300 0.195 0.000 1.044 140 R CA -0.238 56.034 56.100 0.286 0.000 1.105 140 R CB -0.162 30.255 30.300 0.195 0.000 0.989 140 R HN 0.583 nan 8.270 nan 0.000 0.447 141 V N 1.792 121.805 119.914 0.165 0.000 2.524 141 V HA 0.593 4.725 4.120 0.019 0.000 0.297 141 V C 0.383 176.511 176.094 0.057 0.000 1.035 141 V CA -0.896 61.455 62.300 0.085 0.000 0.867 141 V CB 1.468 33.318 31.823 0.045 0.000 1.004 141 V HN 1.311 nan 8.190 nan 0.000 0.426 142 A N 3.627 126.471 122.820 0.041 0.000 2.531 142 A HA 0.436 4.768 4.320 0.019 0.000 0.236 142 A C 0.725 178.316 177.584 0.013 0.000 1.062 142 A CA 0.404 52.456 52.037 0.026 0.000 0.760 142 A CB -0.008 19.005 19.000 0.023 0.000 0.995 142 A HN 0.780 nan 8.150 nan 0.000 0.501 143 T N 1.699 116.258 114.554 0.009 0.000 2.932 143 T HA 0.503 4.865 4.350 0.019 0.000 0.312 143 T C 0.915 175.618 174.700 0.005 0.000 1.071 143 T CA 0.812 62.914 62.100 0.003 0.000 1.128 143 T CB 0.223 69.094 68.868 0.005 0.000 0.984 143 T HN 1.073 nan 8.240 nan 0.000 0.549 144 R N 0.991 121.494 120.500 0.005 0.000 2.720 144 R HA 0.755 5.107 4.340 0.019 0.000 0.272 144 R C 0.413 176.726 176.300 0.021 0.000 0.991 144 R CA -0.427 55.679 56.100 0.010 0.000 1.010 144 R CB -0.372 29.932 30.300 0.006 0.000 1.141 144 R HN 0.745 nan 8.270 nan 0.000 0.494 145 K N 0.969 121.381 120.400 0.020 0.000 3.006 145 K HA 0.312 4.644 4.320 0.019 0.000 0.265 145 K C 0.727 177.345 176.600 0.031 0.000 1.279 145 K CA 0.513 56.813 56.287 0.022 0.000 1.229 145 K CB -0.836 31.672 32.500 0.013 0.000 1.555 145 K HN 1.339 nan 8.250 nan 0.000 0.300 146 S N -3.308 112.425 115.700 0.056 0.000 2.648 146 S HA 0.070 4.552 4.470 0.019 0.000 0.270 146 S C 1.472 176.179 174.600 0.178 0.000 1.034 146 S CA 0.608 58.868 58.200 0.101 0.000 1.376 146 S CB 0.026 63.294 63.200 0.113 0.000 1.227 146 S HN 0.265 nan 8.310 nan 0.000 0.676 147 S N 1.588 117.353 115.700 0.108 0.000 2.496 147 S HA 0.354 4.835 4.470 0.019 0.000 0.224 147 S C 1.082 175.751 174.600 0.115 0.000 0.996 147 S CA 0.319 58.581 58.200 0.104 0.000 0.927 147 S CB -0.311 62.915 63.200 0.043 0.000 0.774 147 S HN 0.497 nan 8.310 nan 0.000 0.524 148 L N 1.061 122.334 121.223 0.083 0.000 2.653 148 L HA 0.189 4.541 4.340 0.019 0.000 0.232 148 L C 0.611 177.503 176.870 0.037 0.000 1.169 148 L CA -0.014 54.862 54.840 0.060 0.000 0.951 148 L CB 0.004 42.084 42.059 0.035 0.000 1.181 148 L HN -0.056 nan 8.230 nan 0.000 0.460 149 K N -0.604 119.815 120.400 0.032 0.000 2.352 149 K HA 0.610 4.941 4.320 0.019 0.000 0.240 149 K C 0.017 176.562 176.600 -0.091 0.000 1.017 149 K CA -0.488 55.746 56.287 -0.087 0.000 0.851 149 K CB 2.026 34.389 32.500 -0.228 0.000 1.261 149 K HN 0.222 nan 8.250 nan 0.000 0.451 150 T N -0.833 113.588 114.554 -0.221 0.000 2.927 150 T HA 0.662 5.023 4.350 0.019 0.000 0.281 150 T C -0.549 173.972 174.700 -0.297 0.000 0.998 150 T CA -0.278 61.673 62.100 -0.247 0.000 1.019 150 T CB 0.456 69.047 68.868 -0.462 0.000 1.061 150 T HN 0.497 nan 8.240 nan 0.000 0.518 151 Y N -1.284 118.900 120.300 -0.194 0.000 2.605 151 Y HA 0.615 5.177 4.550 0.019 0.000 0.343 151 Y C 0.891 176.727 175.900 -0.107 0.000 1.036 151 Y CA -0.827 57.203 58.100 -0.117 0.000 1.065 151 Y CB 1.078 39.489 38.460 -0.081 0.000 1.288 151 Y HN 1.079 nan 8.280 nan 0.000 0.481 152 N N 0.169 118.920 118.700 0.085 0.000 2.483 152 N HA 0.456 5.208 4.740 0.019 0.000 0.285 152 N C 0.737 176.284 175.510 0.062 0.000 1.210 152 N CA -0.490 52.583 53.050 0.038 0.000 0.931 152 N CB 0.547 39.040 38.487 0.010 0.000 1.220 152 N HN 0.684 nan 8.380 nan 0.000 0.542 153 I N -0.250 120.344 120.570 0.040 0.000 2.335 153 I HA -0.242 3.940 4.170 0.019 0.000 0.251 153 I C 1.782 177.923 176.117 0.039 0.000 1.129 153 I CA 1.673 62.996 61.300 0.039 0.000 1.402 153 I CB -0.318 37.701 38.000 0.031 0.000 1.069 153 I HN 0.823 nan 8.210 nan 0.000 0.424 154 N N 0.946 119.668 118.700 0.037 0.000 2.609 154 N HA -0.176 4.576 4.740 0.019 0.000 0.190 154 N C 0.925 176.462 175.510 0.046 0.000 1.157 154 N CA 0.855 53.926 53.050 0.034 0.000 0.918 154 N CB -0.539 37.963 38.487 0.024 0.000 0.978 154 N HN 0.502 nan 8.380 nan 0.000 0.448 155 E N -0.287 119.956 120.200 0.072 0.000 2.538 155 E HA 0.208 4.569 4.350 0.019 0.000 0.207 155 E C 1.155 177.784 176.600 0.048 0.000 1.002 155 E CA -0.341 56.122 56.400 0.105 0.000 0.952 155 E CB 0.199 30.048 29.700 0.248 0.000 1.031 155 E HN 0.180 nan 8.360 nan 0.000 0.476 156 L N 2.356 123.590 121.223 0.019 0.000 2.040 156 L HA -0.300 4.051 4.340 0.019 0.000 0.228 156 L C 1.777 178.610 176.870 -0.062 0.000 1.092 156 L CA 1.817 56.643 54.840 -0.023 0.000 0.805 156 L CB -0.460 41.604 42.059 0.007 0.000 0.905 156 L HN 0.398 nan 8.230 nan 0.000 0.443 157 N N -0.611 118.068 118.700 -0.034 0.000 2.370 157 N HA -0.097 4.654 4.740 0.019 0.000 0.198 157 N C 0.750 176.222 175.510 -0.063 0.000 1.156 157 N CA 0.363 53.385 53.050 -0.048 0.000 0.839 157 N CB -0.026 38.447 38.487 -0.024 0.000 0.989 157 N HN 0.522 nan 8.380 nan 0.000 0.468 158 E N 0.215 120.372 120.200 -0.071 0.000 2.481 158 E HA 0.269 4.631 4.350 0.019 0.000 0.198 158 E C -0.048 176.444 176.600 -0.179 0.000 1.027 158 E CA -0.221 56.149 56.400 -0.049 0.000 0.900 158 E CB 0.587 30.324 29.700 0.063 0.000 0.993 158 E HN 0.366 nan 8.360 nan 0.000 0.482 159 I N 4.185 124.547 120.570 -0.347 0.000 2.396 159 I HA 0.114 4.296 4.170 0.019 0.000 0.289 159 I C -1.905 174.022 176.117 -0.316 0.000 1.056 159 I CA -2.024 58.929 61.300 -0.579 0.000 1.365 159 I CB 0.373 37.993 38.000 -0.634 0.000 1.407 159 I HN -0.155 nan 8.210 nan 0.000 0.509 160 P HA 0.192 nan 4.420 nan 0.000 0.271 160 P C -1.128 176.058 177.300 -0.189 0.000 1.218 160 P CA -0.350 62.653 63.100 -0.163 0.000 0.780 160 P CB 0.875 32.523 31.700 -0.086 0.000 0.901 161 K N 2.758 123.019 120.400 -0.232 0.000 2.259 161 K HA 0.369 4.701 4.320 0.019 0.000 0.252 161 K C -1.962 174.483 176.600 -0.258 0.000 0.936 161 K CA -1.779 54.309 56.287 -0.332 0.000 0.810 161 K CB 1.963 34.053 32.500 -0.684 0.000 1.143 161 K HN 0.308 nan 8.250 nan 0.000 0.427 162 P HA 0.045 nan 4.420 nan 0.000 0.244 162 P C -1.524 175.845 177.300 0.114 0.000 1.632 162 P CA 0.093 63.189 63.100 -0.007 0.000 0.944 162 P CB -0.216 31.496 31.700 0.021 0.000 1.569 163 Y N -1.401 118.914 120.300 0.026 0.000 2.689 163 Y HA 0.716 5.280 4.550 0.023 0.000 0.333 163 Y C -1.149 174.816 175.900 0.108 0.000 1.208 163 Y CA -1.603 56.574 58.100 0.129 0.000 1.055 163 Y CB 1.099 39.608 38.460 0.082 0.000 1.304 163 Y HN -0.091 nan 8.280 nan 0.000 0.455 164 K N -0.406 120.212 120.400 0.363 0.000 2.578 164 K HA 0.639 4.970 4.320 0.019 0.000 0.287 164 K C 0.048 176.808 176.600 0.267 0.000 1.010 164 K CA -0.973 55.444 56.287 0.217 0.000 0.889 164 K CB 1.496 34.040 32.500 0.072 0.000 1.514 164 K HN 1.893 nan 8.250 nan 0.000 0.424 165 G N 0.348 109.241 108.800 0.155 0.000 2.273 165 G HA2 -0.202 3.770 3.960 0.019 0.000 0.280 165 G HA3 -0.202 3.770 3.960 0.019 0.000 0.280 165 G C -0.099 174.843 174.900 0.070 0.000 1.047 165 G CA 0.154 45.305 45.100 0.086 0.000 0.869 165 G HN 0.426 nan 8.290 nan 0.000 0.502 166 V N -0.206 119.761 119.914 0.089 0.000 2.655 166 V HA 0.405 4.537 4.120 0.019 0.000 0.300 166 V C 0.750 176.769 176.094 -0.124 0.000 1.044 166 V CA 0.457 62.743 62.300 -0.023 0.000 1.095 166 V CB 1.172 32.911 31.823 -0.140 0.000 0.952 166 V HN 0.482 nan 8.190 nan 0.000 0.485 167 K N 3.201 123.495 120.400 -0.177 0.000 2.435 167 K HA 0.829 5.161 4.320 0.019 0.000 0.251 167 K C -1.409 175.087 176.600 -0.173 0.000 0.954 167 K CA -0.780 55.337 56.287 -0.282 0.000 0.820 167 K CB 2.817 34.879 32.500 -0.730 0.000 1.292 167 K HN 0.407 nan 8.250 nan 0.000 0.436 168 V N 3.491 123.375 119.914 -0.049 0.000 2.841 168 V HA 0.742 4.874 4.120 0.019 0.000 0.310 168 V C -1.862 174.304 176.094 0.119 0.000 1.090 168 V CA -0.589 61.555 62.300 -0.260 0.000 0.930 168 V CB 1.362 32.872 31.823 -0.522 0.000 1.014 168 V HN 0.722 nan 8.190 nan 0.000 0.425 169 F N 4.460 124.361 119.950 -0.082 0.000 2.650 169 F HA 0.850 5.391 4.527 0.023 0.000 0.320 169 F C -1.528 174.151 175.800 -0.202 0.000 1.091 169 F CA -1.474 56.462 58.000 -0.107 0.000 0.962 169 F CB 1.932 40.825 39.000 -0.178 0.000 1.363 169 F HN 0.550 nan 8.300 nan 0.000 0.482 170 L N 2.307 123.602 121.223 0.119 0.000 2.441 170 L HA 0.659 5.011 4.340 0.019 0.000 0.270 170 L C -1.528 175.328 176.870 -0.023 0.000 0.973 170 L CA -0.335 54.479 54.840 -0.042 0.000 0.842 170 L CB 1.657 43.587 42.059 -0.216 0.000 1.239 170 L HN 0.920 nan 8.230 nan 0.000 0.406 171 Q N 2.583 122.407 119.800 0.040 0.000 2.462 171 Q HA 0.368 4.719 4.340 0.019 0.000 0.285 171 Q C -1.662 174.299 176.000 -0.064 0.000 1.035 171 Q CA -0.563 55.187 55.803 -0.089 0.000 0.799 171 Q CB 2.361 31.044 28.738 -0.092 0.000 1.452 171 Q HN 0.601 nan 8.270 nan 0.000 0.404 172 D N 1.916 122.225 120.400 -0.151 0.000 2.414 172 D HA -0.004 4.648 4.640 0.019 0.000 0.242 172 D C 0.440 176.678 176.300 -0.105 0.000 1.129 172 D CA 0.149 54.133 54.000 -0.027 0.000 0.885 172 D CB 1.127 41.818 40.800 -0.181 0.000 1.198 172 D HN 0.559 nan 8.370 nan 0.000 0.437 173 K N 3.113 123.545 120.400 0.053 0.000 2.063 173 K HA -0.141 4.191 4.320 0.019 0.000 0.208 173 K C 2.172 178.581 176.600 -0.318 0.000 1.048 173 K CA 1.159 57.427 56.287 -0.033 0.000 0.928 173 K CB -0.076 32.480 32.500 0.093 0.000 0.713 173 K HN 0.697 nan 8.250 nan 0.000 0.442 174 W N 0.205 121.170 121.300 -0.558 0.000 2.402 174 W HA -0.095 4.575 4.660 0.018 0.000 0.286 174 W C 1.223 177.557 176.519 -0.308 0.000 1.221 174 W CA 0.370 57.130 57.345 -0.975 0.000 1.257 174 W CB -0.727 28.340 29.460 -0.655 0.000 1.120 174 W HN -0.150 nan 8.180 nan 0.000 0.551 175 V N 3.268 122.631 119.914 -0.918 0.000 2.427 175 V HA -0.281 3.850 4.120 0.019 0.000 0.248 175 V C 2.400 178.255 176.094 -0.398 0.000 1.051 175 V CA 2.309 64.044 62.300 -0.942 0.000 1.048 175 V CB -0.637 30.550 31.823 -1.059 0.000 0.666 175 V HN 0.358 nan 8.190 nan 0.000 0.456 176 I N -1.580 118.831 120.570 -0.265 0.000 3.883 176 I HA 0.482 4.664 4.170 0.019 0.000 0.326 176 I C 1.025 177.159 176.117 0.028 0.000 1.283 176 I CA -0.169 61.042 61.300 -0.147 0.000 1.161 176 I CB -0.237 37.757 38.000 -0.010 0.000 1.012 176 I HN 0.063 nan 8.210 nan 0.000 0.421 177 A N 1.718 124.601 122.820 0.104 0.000 2.462 177 A HA 0.616 4.948 4.320 0.019 0.000 0.243 177 A C 0.669 178.508 177.584 0.426 0.000 1.076 177 A CA 0.379 52.608 52.037 0.320 0.000 0.773 177 A CB -0.068 19.204 19.000 0.454 0.000 1.010 177 A HN 0.505 nan 8.150 nan 0.000 0.493 178 G N -0.212 108.823 108.800 0.392 0.000 2.795 178 G HA2 0.487 4.459 3.960 0.019 0.000 0.267 178 G HA3 0.487 4.459 3.960 0.019 0.000 0.267 178 G C -0.045 175.059 174.900 0.340 0.000 1.362 178 G CA 0.327 45.559 45.100 0.220 0.000 1.048 178 G HN 0.720 nan 8.290 nan 0.000 0.547 179 D N -1.600 118.838 120.400 0.063 0.000 2.469 179 D HA 0.126 4.777 4.640 0.019 0.000 0.213 179 D C 0.394 176.784 176.300 0.151 0.000 1.135 179 D CA -0.040 53.863 54.000 -0.161 0.000 0.834 179 D CB 0.115 40.660 40.800 -0.424 0.000 1.009 179 D HN 0.186 nan 8.370 nan 0.000 0.507 180 L N 0.912 122.316 121.223 0.301 0.000 2.346 180 L HA 0.694 5.046 4.340 0.019 0.000 0.276 180 L C 0.444 177.561 176.870 0.412 0.000 1.006 180 L CA -1.537 53.498 54.840 0.325 0.000 0.817 180 L CB 1.935 44.125 42.059 0.218 0.000 1.272 180 L HN -0.100 nan 8.230 nan 0.000 0.421 181 A N 1.566 124.648 122.820 0.436 0.000 2.547 181 A HA 0.298 4.629 4.320 0.019 0.000 0.233 181 A C 1.198 178.920 177.584 0.231 0.000 1.067 181 A CA 0.629 52.889 52.037 0.371 0.000 0.763 181 A CB 0.155 19.445 19.000 0.483 0.000 1.007 181 A HN 0.997 nan 8.150 nan 0.000 0.506 182 G N -0.323 108.570 108.800 0.155 0.000 2.744 182 G HA2 0.379 4.351 3.960 0.019 0.000 0.211 182 G HA3 0.379 4.351 3.960 0.019 0.000 0.211 182 G C 0.477 175.446 174.900 0.114 0.000 1.146 182 G CA 1.051 46.220 45.100 0.116 0.000 0.787 182 G HN 1.727 nan 8.290 nan 0.000 0.534 183 S N -2.549 113.233 115.700 0.137 0.000 2.567 183 S HA 0.628 5.109 4.470 0.019 0.000 0.270 183 S C 0.568 175.254 174.600 0.143 0.000 1.152 183 S CA 0.140 58.407 58.200 0.112 0.000 0.835 183 S CB 1.287 64.529 63.200 0.070 0.000 1.115 183 S HN 0.343 nan 8.310 nan 0.000 0.459 184 G N 1.720 110.585 108.800 0.108 0.000 2.695 184 G HA2 0.049 4.021 3.960 0.019 0.000 0.219 184 G HA3 0.049 4.021 3.960 0.019 0.000 0.219 184 G C 1.075 176.017 174.900 0.071 0.000 1.295 184 G CA 0.598 45.765 45.100 0.113 0.000 0.882 184 G HN 0.851 nan 8.290 nan 0.000 0.570 185 N N 1.211 119.935 118.700 0.039 0.000 2.364 185 N HA -0.088 4.664 4.740 0.019 0.000 0.183 185 N C 1.471 176.971 175.510 -0.016 0.000 1.022 185 N CA 1.946 55.003 53.050 0.012 0.000 0.883 185 N CB -0.881 37.611 38.487 0.010 0.000 0.965 185 N HN 0.384 nan 8.380 nan 0.000 0.438 186 T N -3.747 110.796 114.554 -0.018 0.000 3.248 186 T HA 0.128 4.490 4.350 0.019 0.000 0.271 186 T C 0.185 174.811 174.700 -0.124 0.000 1.005 186 T CA -0.033 62.031 62.100 -0.061 0.000 0.902 186 T CB -1.324 67.523 68.868 -0.035 0.000 1.102 186 T HN 0.339 nan 8.240 nan 0.000 0.548 187 T N 0.570 115.045 114.554 -0.131 0.000 3.213 187 T HA -0.252 4.110 4.350 0.019 0.000 0.427 187 T C -0.169 174.296 174.700 -0.392 0.000 0.772 187 T CA 0.431 62.337 62.100 -0.324 0.000 2.150 187 T CB -2.386 66.032 68.868 -0.749 0.000 1.655 187 T HN 0.713 nan 8.240 nan 0.000 0.584 188 N N 0.710 119.393 118.700 -0.029 0.000 2.498 188 N HA 0.446 5.197 4.740 0.019 0.000 0.287 188 N C 0.615 176.145 175.510 0.033 0.000 1.097 188 N CA -0.885 52.153 53.050 -0.021 0.000 0.973 188 N CB 0.922 39.411 38.487 0.003 0.000 1.153 188 N HN 0.472 nan 8.380 nan 0.000 0.472 189 I N 0.970 121.398 120.570 -0.237 0.000 2.692 189 I HA 0.035 4.217 4.170 0.019 0.000 0.284 189 I C 1.248 177.171 176.117 -0.323 0.000 1.159 189 I CA 0.080 60.879 61.300 -0.834 0.000 1.423 189 I CB 0.506 37.986 38.000 -0.868 0.000 1.380 189 I HN 0.451 nan 8.210 nan 0.000 0.580 190 G N 4.032 112.706 108.800 -0.209 0.000 2.356 190 G HA2 0.480 4.452 3.960 0.019 0.000 0.322 190 G HA3 0.480 4.452 3.960 0.019 0.000 0.322 190 G C -0.179 174.819 174.900 0.162 0.000 1.125 190 G CA -0.452 44.695 45.100 0.079 0.000 0.885 190 G HN 0.699 nan 8.290 nan 0.000 0.467 191 S N 1.693 117.544 115.700 0.252 0.000 2.661 191 S HA 0.560 5.041 4.470 0.019 0.000 0.265 191 S C 0.901 175.666 174.600 0.274 0.000 1.225 191 S CA -0.700 57.695 58.200 0.325 0.000 0.986 191 S CB 0.525 64.072 63.200 0.577 0.000 1.008 191 S HN 0.934 nan 8.310 nan 0.000 0.565 192 I N -0.925 119.749 120.570 0.174 0.000 3.112 192 I HA 0.220 4.402 4.170 0.019 0.000 0.284 192 I C 0.506 176.747 176.117 0.207 0.000 1.227 192 I CA -0.342 60.987 61.300 0.048 0.000 1.369 192 I CB 0.184 38.051 38.000 -0.221 0.000 1.376 192 I HN 0.804 nan 8.210 nan 0.000 0.608 193 H N 3.817 122.900 119.070 0.022 0.000 2.685 193 H HA 0.730 5.297 4.556 0.018 0.000 0.307 193 H C -1.103 174.199 175.328 -0.043 0.000 1.017 193 H CA -0.430 55.648 56.048 0.050 0.000 1.237 193 H CB 0.976 30.745 29.762 0.012 0.000 1.409 193 H HN 0.940 nan 8.280 nan 0.000 0.488 194 A N 4.027 126.748 122.820 -0.165 0.000 2.515 194 A HA 0.312 4.643 4.320 0.019 0.000 0.299 194 A C -1.500 176.002 177.584 -0.137 0.000 1.179 194 A CA -0.840 51.016 52.037 -0.302 0.000 0.656 194 A CB 0.938 19.744 19.000 -0.323 0.000 1.306 194 A HN 0.844 nan 8.150 nan 0.000 0.459 195 H N -0.653 118.436 119.070 0.031 0.000 2.615 195 H HA 0.313 4.881 4.556 0.020 0.000 0.363 195 H C 0.784 176.302 175.328 0.316 0.000 1.148 195 H CA 1.004 57.133 56.048 0.134 0.000 1.401 195 H CB 0.422 30.218 29.762 0.057 0.000 1.461 195 H HN 0.728 nan 8.280 nan 0.000 0.588 196 Y N 2.120 122.626 120.300 0.344 0.000 2.139 196 Y HA -0.368 4.192 4.550 0.017 0.000 0.282 196 Y C 2.392 178.433 175.900 0.235 0.000 1.179 196 Y CA 2.319 60.614 58.100 0.325 0.000 1.161 196 Y CB -0.177 38.412 38.460 0.215 0.000 0.970 196 Y HN 0.506 nan 8.280 nan 0.000 0.511 197 K N -0.799 119.678 120.400 0.128 0.000 2.209 197 K HA -0.154 4.178 4.320 0.019 0.000 0.204 197 K C 1.573 178.069 176.600 -0.173 0.000 1.048 197 K CA 1.683 57.914 56.287 -0.094 0.000 0.940 197 K CB -1.096 31.420 32.500 0.026 0.000 0.729 197 K HN 0.584 nan 8.250 nan 0.000 0.451 198 D N -0.142 120.188 120.400 -0.116 0.000 2.178 198 D HA 0.029 4.680 4.640 0.019 0.000 0.202 198 D C 1.726 177.745 176.300 -0.469 0.000 0.974 198 D CA 1.095 54.939 54.000 -0.260 0.000 0.841 198 D CB -0.291 40.344 40.800 -0.274 0.000 0.953 198 D HN 0.418 nan 8.370 nan 0.000 0.478 199 F N 0.969 120.634 119.950 -0.476 0.000 2.113 199 F HA -0.148 4.394 4.527 0.024 0.000 0.297 199 F C 2.603 177.914 175.800 -0.814 0.000 1.103 199 F CA 0.499 58.020 58.000 -0.798 0.000 1.248 199 F CB -0.798 37.365 39.000 -1.395 0.000 0.999 199 F HN -0.204 nan 8.300 nan 0.000 0.475 200 V N 0.107 119.665 119.914 -0.593 0.000 2.287 200 V HA -0.310 3.822 4.120 0.019 0.000 0.248 200 V C 1.992 177.887 176.094 -0.332 0.000 1.053 200 V CA 2.183 64.209 62.300 -0.456 0.000 1.027 200 V CB -0.623 30.926 31.823 -0.456 0.000 0.646 200 V HN 0.347 nan 8.190 nan 0.000 0.447 201 E N -0.298 119.722 120.200 -0.300 0.000 2.427 201 E HA 0.123 4.485 4.350 0.019 0.000 0.196 201 E C 1.499 177.947 176.600 -0.253 0.000 1.028 201 E CA 0.537 56.797 56.400 -0.235 0.000 0.864 201 E CB -0.059 29.527 29.700 -0.190 0.000 0.813 201 E HN 0.691 nan 8.360 nan 0.000 0.514 202 G N 0.978 109.583 108.800 -0.324 0.000 2.225 202 G HA2 -0.337 3.634 3.960 0.019 0.000 0.264 202 G HA3 -0.337 3.634 3.960 0.019 0.000 0.264 202 G C 0.307 175.022 174.900 -0.307 0.000 1.060 202 G CA 0.461 45.352 45.100 -0.348 0.000 0.833 202 G HN 0.358 nan 8.290 nan 0.000 0.498 203 K N 0.072 120.287 120.400 -0.308 0.000 2.307 203 K HA 0.726 5.058 4.320 0.019 0.000 0.240 203 K C 1.194 177.631 176.600 -0.273 0.000 1.214 203 K CA 0.877 57.017 56.287 -0.246 0.000 1.149 203 K CB 0.307 32.678 32.500 -0.214 0.000 1.668 203 K HN 1.505 nan 8.250 nan 0.000 0.314 204 G N -0.083 108.570 108.800 -0.245 0.000 2.606 204 G HA2 0.500 4.472 3.960 0.019 0.000 0.262 204 G HA3 0.500 4.472 3.960 0.019 0.000 0.262 204 G C 0.874 175.672 174.900 -0.170 0.000 1.394 204 G CA 0.094 45.062 45.100 -0.220 0.000 1.044 204 G HN 0.824 nan 8.290 nan 0.000 0.553 205 I N -3.695 116.749 120.570 -0.210 0.000 3.939 205 I HA 0.472 4.654 4.170 0.019 0.000 0.313 205 I C -0.031 175.893 176.117 -0.321 0.000 1.274 205 I CA -0.298 60.814 61.300 -0.313 0.000 1.301 205 I CB 0.086 37.811 38.000 -0.459 0.000 1.105 205 I HN 0.053 nan 8.210 nan 0.000 0.427 206 F N 2.673 122.696 119.950 0.121 0.000 2.418 206 F HA 0.259 4.797 4.527 0.018 0.000 0.341 206 F C 1.289 177.280 175.800 0.319 0.000 1.120 206 F CA -0.137 57.998 58.000 0.225 0.000 1.232 206 F CB 0.271 39.499 39.000 0.380 0.000 1.175 206 F HN -0.050 nan 8.300 nan 0.000 0.569 207 D N -0.127 120.535 120.400 0.437 0.000 2.305 207 D HA 0.015 4.666 4.640 0.019 0.000 0.206 207 D C 0.392 176.862 176.300 0.284 0.000 0.974 207 D CA 0.797 54.992 54.000 0.325 0.000 0.871 207 D CB 0.238 41.162 40.800 0.208 0.000 0.947 207 D HN 0.422 nan 8.370 nan 0.000 0.516 208 S N -1.625 114.141 115.700 0.111 0.000 2.588 208 S HA 0.254 4.736 4.470 0.019 0.000 0.269 208 S C 0.548 174.616 174.600 -0.887 0.000 1.157 208 S CA -0.849 57.067 58.200 -0.473 0.000 0.824 208 S CB 2.382 65.460 63.200 -0.204 0.000 1.126 208 S HN -0.112 nan 8.310 nan 0.000 0.464 209 E N 0.368 119.660 120.200 -1.515 0.000 2.106 209 E HA -0.165 4.197 4.350 0.019 0.000 0.192 209 E C 0.663 177.115 176.600 -0.246 0.000 0.984 209 E CA 1.572 57.331 56.400 -1.069 0.000 0.806 209 E CB -0.164 28.872 29.700 -1.107 0.000 0.750 209 E HN 0.661 nan 8.360 nan 0.000 0.458 210 D N 0.484 120.760 120.400 -0.207 0.000 2.144 210 D HA -0.189 4.463 4.640 0.019 0.000 0.199 210 D C 1.705 177.999 176.300 -0.009 0.000 0.984 210 D CA 0.945 54.915 54.000 -0.050 0.000 0.834 210 D CB -0.161 40.624 40.800 -0.025 0.000 0.955 210 D HN 0.354 nan 8.370 nan 0.000 0.465 211 E N -0.506 119.698 120.200 0.006 0.000 2.072 211 E HA -0.167 4.195 4.350 0.019 0.000 0.191 211 E C 2.029 178.536 176.600 -0.155 0.000 0.985 211 E CA 0.415 56.871 56.400 0.093 0.000 0.801 211 E CB -0.157 29.706 29.700 0.272 0.000 0.750 211 E HN 0.242 nan 8.360 nan 0.000 0.452 212 F N 1.414 121.048 119.950 -0.526 0.000 2.095 212 F HA -0.207 4.330 4.527 0.016 0.000 0.298 212 F C 1.809 177.390 175.800 -0.365 0.000 1.104 212 F CA 1.465 58.803 58.000 -1.104 0.000 1.232 212 F CB -0.369 38.283 39.000 -0.579 0.000 0.987 212 F HN -0.012 nan 8.300 nan 0.000 0.475 213 L N 0.142 121.103 121.223 -0.436 0.000 2.056 213 L HA -0.191 4.161 4.340 0.019 0.000 0.207 213 L C 2.263 179.002 176.870 -0.218 0.000 1.078 213 L CA 1.800 56.396 54.840 -0.406 0.000 0.749 213 L CB -0.888 41.132 42.059 -0.064 0.000 0.901 213 L HN 0.193 nan 8.230 nan 0.000 0.433 214 D N -0.848 119.496 120.400 -0.093 0.000 2.117 214 D HA -0.269 4.383 4.640 0.019 0.000 0.197 214 D C 2.055 178.342 176.300 -0.021 0.000 0.987 214 D CA 1.173 55.199 54.000 0.045 0.000 0.829 214 D CB -0.059 40.867 40.800 0.210 0.000 0.961 214 D HN 0.266 nan 8.370 nan 0.000 0.460 215 Y N -0.496 119.539 120.300 -0.442 0.000 2.097 215 Y HA -0.182 4.379 4.550 0.018 0.000 0.282 215 Y C 1.768 177.369 175.900 -0.497 0.000 1.152 215 Y CA 1.909 59.577 58.100 -0.719 0.000 1.136 215 Y CB -0.649 37.223 38.460 -0.980 0.000 0.975 215 Y HN 0.089 nan 8.280 nan 0.000 0.498 216 W N 0.143 121.341 121.300 -0.170 0.000 2.595 216 W HA 0.023 4.700 4.660 0.029 0.000 0.257 216 W C 2.335 178.742 176.519 -0.187 0.000 1.267 216 W CA 0.720 57.922 57.345 -0.238 0.000 1.300 216 W CB -0.084 29.117 29.460 -0.431 0.000 1.120 216 W HN -0.108 nan 8.180 nan 0.000 0.618 217 R N -0.035 120.462 120.500 -0.006 0.000 2.236 217 R HA 0.004 4.356 4.340 0.019 0.000 0.208 217 R C 0.933 177.249 176.300 0.026 0.000 1.036 217 R CA 0.758 56.864 56.100 0.010 0.000 1.001 217 R CB -0.146 30.149 30.300 -0.009 0.000 0.896 217 R HN 0.165 nan 8.270 nan 0.000 0.464 218 N N -0.606 118.093 118.700 -0.002 0.000 2.197 218 N HA -0.034 4.718 4.740 0.019 0.000 0.228 218 N C -1.038 174.277 175.510 -0.326 0.000 1.212 218 N CA -0.090 52.929 53.050 -0.052 0.000 0.883 218 N CB 0.743 39.293 38.487 0.105 0.000 1.107 218 N HN 0.101 nan 8.380 nan 0.000 0.519 219 Y N 2.769 122.759 120.300 -0.516 0.000 2.393 219 Y HA 0.070 4.632 4.550 0.020 0.000 0.338 219 Y C 0.492 176.077 175.900 -0.526 0.000 1.029 219 Y CA -0.125 57.481 58.100 -0.823 0.000 1.239 219 Y CB 0.467 38.364 38.460 -0.938 0.000 1.170 219 Y HN -0.086 nan 8.280 nan 0.000 0.515 220 E N 5.333 125.031 120.200 -0.837 0.000 2.374 220 E HA 0.128 4.489 4.350 0.019 0.000 0.260 220 E C 0.681 177.047 176.600 -0.391 0.000 1.101 220 E CA -0.244 55.867 56.400 -0.482 0.000 0.907 220 E CB 0.852 30.273 29.700 -0.465 0.000 1.014 220 E HN 0.818 nan 8.360 nan 0.000 0.427 221 R N -0.006 120.452 120.500 -0.069 0.000 2.189 221 R HA -0.015 4.337 4.340 0.019 0.000 0.218 221 R C 0.990 177.317 176.300 0.046 0.000 1.074 221 R CA 1.042 57.215 56.100 0.123 0.000 0.991 221 R CB 0.008 30.379 30.300 0.118 0.000 0.883 221 R HN 0.611 nan 8.270 nan 0.000 0.457 222 T N -4.721 109.785 114.554 -0.080 0.000 2.901 222 T HA 0.275 4.637 4.350 0.019 0.000 0.293 222 T C 0.767 175.383 174.700 -0.141 0.000 1.084 222 T CA -0.881 61.179 62.100 -0.066 0.000 1.008 222 T CB 1.993 70.836 68.868 -0.041 0.000 1.170 222 T HN -0.216 nan 8.240 nan 0.000 0.509 223 S N 0.356 116.000 115.700 -0.094 0.000 2.383 223 S HA -0.107 4.375 4.470 0.019 0.000 0.229 223 S C 2.774 177.304 174.600 -0.118 0.000 1.030 223 S CA 2.020 60.156 58.200 -0.108 0.000 1.002 223 S CB -0.907 62.261 63.200 -0.053 0.000 0.829 223 S HN 0.909 nan 8.310 nan 0.000 0.467 224 Q N 1.142 120.888 119.800 -0.090 0.000 2.020 224 Q HA 0.057 4.409 4.340 0.019 0.000 0.202 224 Q C 2.135 178.066 176.000 -0.114 0.000 0.982 224 Q CA 1.707 57.460 55.803 -0.083 0.000 0.838 224 Q CB -1.222 27.481 28.738 -0.058 0.000 0.899 224 Q HN 0.647 nan 8.270 nan 0.000 0.423 225 L N -0.408 120.734 121.223 -0.135 0.000 2.362 225 L HA -0.079 4.273 4.340 0.019 0.000 0.219 225 L C 2.560 179.278 176.870 -0.253 0.000 1.134 225 L CA 1.020 55.761 54.840 -0.165 0.000 0.807 225 L CB -0.080 41.888 42.059 -0.152 0.000 0.927 225 L HN 0.363 nan 8.230 nan 0.000 0.447 226 R N -0.772 119.546 120.500 -0.304 0.000 2.334 226 R HA 0.059 4.411 4.340 0.019 0.000 0.216 226 R C 2.223 178.348 176.300 -0.290 0.000 0.905 226 R CA 0.646 56.494 56.100 -0.421 0.000 1.064 226 R CB -0.432 29.543 30.300 -0.541 0.000 1.046 226 R HN 0.469 nan 8.270 nan 0.000 0.508 227 N N 1.662 120.249 118.700 -0.188 0.000 2.069 227 N HA -0.207 4.544 4.740 0.019 0.000 0.191 227 N C 1.384 176.834 175.510 -0.100 0.000 1.031 227 N CA 1.907 54.885 53.050 -0.120 0.000 0.852 227 N CB -0.844 37.594 38.487 -0.082 0.000 1.018 227 N HN 0.493 nan 8.380 nan 0.000 0.423 228 D N -1.036 119.302 120.400 -0.104 0.000 2.561 228 D HA 0.399 5.051 4.640 0.019 0.000 0.232 228 D C 0.971 177.229 176.300 -0.070 0.000 1.198 228 D CA 0.406 54.373 54.000 -0.054 0.000 0.826 228 D CB -0.211 40.574 40.800 -0.026 0.000 0.992 228 D HN 0.696 nan 8.370 nan 0.000 0.490 229 K N -1.368 118.918 120.400 -0.190 0.000 3.399 229 K HA 0.457 4.789 4.320 0.019 0.000 0.266 229 K C -1.131 175.274 176.600 -0.324 0.000 1.604 229 K CA -0.137 55.928 56.287 -0.371 0.000 1.249 229 K CB 1.258 33.379 32.500 -0.631 0.000 2.455 229 K HN 0.392 nan 8.250 nan 0.000 0.543 230 Y N -1.151 118.864 120.300 -0.476 0.000 2.558 230 Y HA 0.498 5.059 4.550 0.019 0.000 0.333 230 Y C -0.624 175.094 175.900 -0.304 0.000 1.125 230 Y CA -1.010 56.899 58.100 -0.319 0.000 1.039 230 Y CB 0.930 39.214 38.460 -0.293 0.000 1.331 230 Y HN 0.213 nan 8.280 nan 0.000 0.456 231 N N 0.971 119.700 118.700 0.049 0.000 2.166 231 N HA 0.085 4.837 4.740 0.019 0.000 0.213 231 N C -1.059 174.611 175.510 0.268 0.000 1.222 231 N CA 0.293 53.368 53.050 0.041 0.000 0.900 231 N CB 0.581 39.065 38.487 -0.005 0.000 1.055 231 N HN 0.900 nan 8.380 nan 0.000 0.515 232 N N -1.052 117.849 118.700 0.334 0.000 3.106 232 N HA 0.149 4.901 4.740 0.019 0.000 0.253 232 N C 0.261 175.971 175.510 0.334 0.000 1.506 232 N CA -0.696 52.536 53.050 0.303 0.000 0.876 232 N CB 0.587 39.164 38.487 0.150 0.000 1.452 232 N HN -0.275 nan 8.380 nan 0.000 0.542 233 I N 0.097 120.742 120.570 0.125 0.000 2.394 233 I HA -0.061 4.121 4.170 0.019 0.000 0.251 233 I C 1.481 177.699 176.117 0.168 0.000 1.136 233 I CA 1.548 62.907 61.300 0.099 0.000 1.425 233 I CB -0.522 37.365 38.000 -0.188 0.000 1.079 233 I HN 0.637 nan 8.210 nan 0.000 0.425 234 S N 0.264 116.026 115.700 0.103 0.000 2.355 234 S HA -0.178 4.304 4.470 0.019 0.000 0.222 234 S C 1.857 176.526 174.600 0.115 0.000 1.031 234 S CA 1.446 59.699 58.200 0.087 0.000 0.993 234 S CB -0.367 62.864 63.200 0.051 0.000 0.859 234 S HN 0.541 nan 8.310 nan 0.000 0.453 235 E N -0.043 120.243 120.200 0.143 0.000 2.077 235 E HA -0.203 4.159 4.350 0.019 0.000 0.193 235 E C 1.891 178.596 176.600 0.176 0.000 0.989 235 E CA 1.356 57.851 56.400 0.158 0.000 0.800 235 E CB -0.279 29.525 29.700 0.174 0.000 0.746 235 E HN 0.670 nan 8.360 nan 0.000 0.452 236 Y N 1.801 122.092 120.300 -0.015 0.000 2.145 236 Y HA -0.199 4.364 4.550 0.021 0.000 0.286 236 Y C 2.145 178.075 175.900 0.049 0.000 1.145 236 Y CA 1.644 59.564 58.100 -0.300 0.000 1.148 236 Y CB -0.018 38.117 38.460 -0.543 0.000 0.981 236 Y HN -0.171 nan 8.280 nan 0.000 0.507 237 R N 0.191 120.717 120.500 0.043 0.000 2.120 237 R HA -0.174 4.178 4.340 0.019 0.000 0.234 237 R C 2.268 178.579 176.300 0.018 0.000 1.123 237 R CA 1.392 57.484 56.100 -0.014 0.000 0.975 237 R CB -0.574 29.790 30.300 0.107 0.000 0.866 237 R HN 0.565 nan 8.270 nan 0.000 0.446 238 N N 0.010 118.750 118.700 0.068 0.000 2.106 238 N HA -0.206 4.546 4.740 0.019 0.000 0.188 238 N C 1.711 177.311 175.510 0.151 0.000 1.029 238 N CA 0.955 54.064 53.050 0.098 0.000 0.848 238 N CB -0.113 38.429 38.487 0.092 0.000 1.007 238 N HN 0.250 nan 8.380 nan 0.000 0.423 239 W N 1.777 123.029 121.300 -0.080 0.000 2.338 239 W HA -0.111 4.562 4.660 0.021 0.000 0.304 239 W C 1.861 178.289 176.519 -0.151 0.000 1.212 239 W CA 0.852 58.147 57.345 -0.084 0.000 1.264 239 W CB -0.177 29.254 29.460 -0.048 0.000 1.142 239 W HN 0.076 nan 8.180 nan 0.000 0.512 240 I N -0.239 120.227 120.570 -0.174 0.000 2.202 240 I HA -0.296 3.886 4.170 0.019 0.000 0.242 240 I C 2.189 178.177 176.117 -0.214 0.000 1.091 240 I CA 1.523 62.620 61.300 -0.339 0.000 1.368 240 I CB -1.856 35.935 38.000 -0.348 0.000 1.058 240 I HN 0.084 nan 8.210 nan 0.000 0.410 241 Y N 2.146 122.341 120.300 -0.175 0.000 2.207 241 Y HA -0.219 4.343 4.550 0.019 0.000 0.287 241 Y C 2.680 178.502 175.900 -0.130 0.000 1.156 241 Y CA 1.766 59.794 58.100 -0.120 0.000 1.182 241 Y CB -0.119 38.300 38.460 -0.068 0.000 0.979 241 Y HN 0.073 nan 8.280 nan 0.000 0.521 242 R N -0.774 119.718 120.500 -0.013 0.000 2.276 242 R HA 0.123 4.475 4.340 0.019 0.000 0.203 242 R C 1.043 177.216 176.300 -0.212 0.000 1.017 242 R CA 0.793 56.850 56.100 -0.072 0.000 1.010 242 R CB -0.024 30.269 30.300 -0.012 0.000 0.900 242 R HN 0.492 nan 8.270 nan 0.000 0.469 243 G N 1.354 109.957 108.800 -0.328 0.000 2.151 243 G HA2 -0.238 3.733 3.960 0.019 0.000 0.156 243 G HA3 -0.238 3.733 3.960 0.019 0.000 0.156 243 G C -0.178 174.411 174.900 -0.518 0.000 1.017 243 G CA -0.288 44.599 45.100 -0.355 0.000 0.686 243 G HN 0.284 nan 8.290 nan 0.000 0.503 244 R N -2.186 117.768 120.500 -0.911 0.000 3.322 244 R HA -0.024 4.327 4.340 0.019 0.000 0.266 244 R C 0.512 176.197 176.300 -1.025 0.000 1.072 244 R CA 2.035 57.119 56.100 -1.693 0.000 0.715 244 R CB -2.369 27.254 30.300 -1.129 0.000 1.199 244 R HN 1.895 nan 8.270 nan 0.000 0.421 245 K N 0.000 119.964 120.400 -0.726 0.000 2.780 245 K HA 0.000 4.332 4.320 0.019 0.000 0.191 245 K CA 0.000 56.232 56.287 -0.092 0.000 0.838 245 K CB 0.000 32.446 32.500 -0.091 0.000 1.064 245 K HN 0.000 nan 8.250 nan 0.000 0.543