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 2ge5_1_B DATA FIRST_RESID 2 DATA SEQUENCE SLRSDLINAL YDENQKYDVC GIISAEGKIY PLGSDTKVLS 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 FLDYWRNYE 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 0.000 174.440 174.600 -0.266 0.000 1.055 2 S CA 0.000 58.195 58.200 -0.008 0.000 1.107 2 S CB 0.000 63.191 63.200 -0.016 0.000 0.593 3 L N 1.701 122.676 121.223 -0.413 0.000 1.994 3 L HA 0.165 4.505 4.340 0.000 0.000 0.208 3 L C 2.707 179.353 176.870 -0.374 0.000 1.071 3 L CA 2.509 56.953 54.840 -0.660 0.000 0.745 3 L CB -0.911 40.960 42.059 -0.314 0.000 0.892 3 L HN 0.906 nan 8.230 nan 0.000 0.431 4 R N -0.322 120.007 120.500 -0.286 0.000 2.094 4 R HA -0.198 4.142 4.340 0.000 0.000 0.239 4 R C 2.404 178.465 176.300 -0.399 0.000 1.137 4 R CA 2.252 58.047 56.100 -0.508 0.000 0.943 4 R CB -0.560 29.336 30.300 -0.673 0.000 0.850 4 R HN 0.708 nan 8.270 nan 0.000 0.433 5 S N -0.178 115.360 115.700 -0.270 0.000 2.402 5 S HA -0.134 4.336 4.470 0.000 0.000 0.229 5 S C 1.754 176.250 174.600 -0.173 0.000 1.021 5 S CA 1.251 59.332 58.200 -0.200 0.000 0.974 5 S CB -0.250 62.882 63.200 -0.114 0.000 0.800 5 S HN 0.377 nan 8.310 nan 0.000 0.484 6 D N 1.358 121.658 120.400 -0.165 0.000 2.117 6 D HA -0.029 4.611 4.640 0.000 0.000 0.197 6 D C 1.900 178.115 176.300 -0.142 0.000 0.987 6 D CA 0.853 54.794 54.000 -0.099 0.000 0.829 6 D CB -0.188 40.580 40.800 -0.053 0.000 0.961 6 D HN 0.366 nan 8.370 nan 0.000 0.460 7 L N 0.654 121.745 121.223 -0.219 0.000 1.976 7 L HA -0.174 4.166 4.340 0.000 0.000 0.209 7 L C 2.589 179.289 176.870 -0.283 0.000 1.071 7 L CA 0.957 55.658 54.840 -0.231 0.000 0.746 7 L CB -0.265 41.638 42.059 -0.261 0.000 0.890 7 L HN 0.036 nan 8.230 nan 0.000 0.432 8 I N -0.410 119.937 120.570 -0.373 0.000 2.335 8 I HA -0.348 3.822 4.170 0.000 0.000 0.251 8 I C 2.298 178.019 176.117 -0.661 0.000 1.129 8 I CA 1.310 62.273 61.300 -0.563 0.000 1.402 8 I CB -0.628 37.034 38.000 -0.564 0.000 1.069 8 I HN 0.447 nan 8.210 nan 0.000 0.424 9 N N 1.161 119.661 118.700 -0.332 0.000 2.171 9 N HA -0.102 4.638 4.740 0.000 0.000 0.184 9 N C 1.972 177.444 175.510 -0.064 0.000 1.021 9 N CA 1.357 54.331 53.050 -0.128 0.000 0.854 9 N CB 0.116 38.588 38.487 -0.025 0.000 0.994 9 N HN 0.340 nan 8.380 nan 0.000 0.426 10 A N 1.162 123.926 122.820 -0.093 0.000 1.969 10 A HA -0.041 4.279 4.320 0.000 0.000 0.218 10 A C 2.294 179.853 177.584 -0.042 0.000 1.169 10 A CA 0.733 52.742 52.037 -0.046 0.000 0.635 10 A CB -0.451 18.511 19.000 -0.064 0.000 0.810 10 A HN 0.257 nan 8.150 nan 0.000 0.445 11 L N -1.995 119.154 121.223 -0.124 0.000 2.072 11 L HA -0.127 4.213 4.340 0.000 0.000 0.205 11 L C 2.516 179.422 176.870 0.060 0.000 1.079 11 L CA 0.933 55.722 54.840 -0.084 0.000 0.752 11 L CB -0.521 41.402 42.059 -0.226 0.000 0.906 11 L HN 0.399 nan 8.230 nan 0.000 0.436 12 Y N 0.559 120.865 120.300 0.010 0.000 2.097 12 Y HA -0.281 4.269 4.550 0.000 0.000 0.282 12 Y C 2.362 178.299 175.900 0.061 0.000 1.152 12 Y CA 1.018 59.137 58.100 0.031 0.000 1.136 12 Y CB -0.963 37.509 38.460 0.021 0.000 0.975 12 Y HN 0.224 nan 8.280 nan 0.000 0.498 13 D N -0.197 120.340 120.400 0.227 0.000 2.120 13 D HA -0.208 4.432 4.640 0.000 0.000 0.191 13 D C 2.150 178.572 176.300 0.204 0.000 0.994 13 D CA 1.811 55.909 54.000 0.164 0.000 0.838 13 D CB -0.364 40.509 40.800 0.123 0.000 0.976 13 D HN 0.189 nan 8.370 nan 0.000 0.447 14 E N 0.094 120.436 120.200 0.237 0.000 2.187 14 E HA -0.237 4.113 4.350 0.000 0.000 0.199 14 E C 1.564 178.510 176.600 0.578 0.000 1.004 14 E CA 1.297 57.929 56.400 0.387 0.000 0.813 14 E CB -0.264 29.500 29.700 0.106 0.000 0.736 14 E HN 0.199 nan 8.360 nan 0.000 0.468 15 N N -0.732 118.235 118.700 0.445 0.000 2.270 15 N HA -0.098 4.642 4.740 0.000 0.000 0.181 15 N C 1.530 177.175 175.510 0.226 0.000 1.016 15 N CA 1.115 54.402 53.050 0.395 0.000 0.870 15 N CB 0.126 38.785 38.487 0.287 0.000 0.979 15 N HN 0.157 nan 8.380 nan 0.000 0.431 16 Q N -0.870 119.029 119.800 0.165 0.000 2.302 16 Q HA 0.043 4.383 4.340 0.000 0.000 0.202 16 Q C 1.506 177.503 176.000 -0.005 0.000 0.936 16 Q CA 1.255 57.100 55.803 0.070 0.000 0.886 16 Q CB 0.158 28.922 28.738 0.044 0.000 0.986 16 Q HN 0.536 nan 8.270 nan 0.000 0.487 17 K N -0.076 120.280 120.400 -0.074 0.000 2.404 17 K HA 0.120 4.440 4.320 0.000 0.000 0.194 17 K C -0.287 175.819 176.600 -0.822 0.000 1.023 17 K CA 0.498 56.522 56.287 -0.439 0.000 1.094 17 K CB 0.233 32.386 32.500 -0.579 0.000 0.841 17 K HN 0.136 nan 8.250 nan 0.000 0.523 18 Y N -0.905 119.499 120.300 0.173 0.000 2.513 18 Y HA 0.484 5.034 4.550 0.000 0.000 0.340 18 Y C -1.307 174.676 175.900 0.137 0.000 1.055 18 Y CA -2.110 56.105 58.100 0.191 0.000 1.020 18 Y CB 2.299 40.950 38.460 0.319 0.000 1.301 18 Y HN 0.028 nan 8.280 nan 0.000 0.453 19 D N 1.731 122.290 120.400 0.265 0.000 2.421 19 D HA 0.341 4.981 4.640 0.000 0.000 0.254 19 D C -0.845 175.575 176.300 0.200 0.000 1.238 19 D CA -0.325 53.806 54.000 0.218 0.000 0.919 19 D CB 2.111 43.048 40.800 0.228 0.000 1.152 19 D HN 0.210 nan 8.370 nan 0.000 0.552 20 V N 1.681 121.659 119.914 0.107 0.000 2.673 20 V HA 0.003 4.123 4.120 0.000 0.000 0.303 20 V C 1.547 177.731 176.094 0.150 0.000 1.046 20 V CA 0.163 62.514 62.300 0.084 0.000 1.126 20 V CB 0.659 32.450 31.823 -0.053 0.000 0.934 20 V HN 0.882 nan 8.190 nan 0.000 0.487 21 C N 1.619 120.955 119.300 0.061 0.000 3.882 21 C HA 0.771 5.231 4.460 0.000 0.000 0.340 21 C C 0.722 175.691 174.990 -0.035 0.000 1.563 21 C CA 0.037 59.048 59.018 -0.012 0.000 1.870 21 C CB -0.698 27.002 27.740 -0.066 0.000 2.795 21 C HN 1.155 nan 8.230 nan 0.000 0.692 22 G N 1.244 110.046 108.800 0.004 0.000 2.340 22 G HA2 0.508 4.468 3.960 0.000 0.000 0.299 22 G HA3 0.508 4.468 3.960 0.000 0.000 0.299 22 G C -1.785 173.150 174.900 0.058 0.000 1.291 22 G CA -0.275 44.842 45.100 0.028 0.000 0.841 22 G HN 0.834 nan 8.290 nan 0.000 0.500 23 I N -1.062 119.574 120.570 0.110 0.000 2.378 23 I HA 0.813 4.983 4.170 0.000 0.000 0.291 23 I C -0.546 175.690 176.117 0.198 0.000 0.992 23 I CA -1.022 60.342 61.300 0.107 0.000 1.154 23 I CB 1.894 39.919 38.000 0.043 0.000 1.315 23 I HN 0.549 nan 8.210 nan 0.000 0.448 24 I N 4.974 125.627 120.570 0.138 0.000 2.525 24 I HA 0.499 4.669 4.170 0.000 0.000 0.301 24 I C 0.421 176.622 176.117 0.141 0.000 0.992 24 I CA -0.205 61.186 61.300 0.152 0.000 1.162 24 I CB 1.971 40.026 38.000 0.092 0.000 1.332 24 I HN 0.924 nan 8.210 nan 0.000 0.458 25 S N 5.036 120.835 115.700 0.166 0.000 2.651 25 S HA 0.545 5.015 4.470 0.000 0.000 0.291 25 S C 0.837 175.485 174.600 0.079 0.000 1.141 25 S CA -0.172 58.106 58.200 0.130 0.000 1.027 25 S CB 1.728 65.037 63.200 0.182 0.000 1.043 25 S HN 0.799 nan 8.310 nan 0.000 0.530 26 A N 0.428 123.282 122.820 0.057 0.000 2.225 26 A HA 0.047 4.367 4.320 0.000 0.000 0.215 26 A C 1.473 179.080 177.584 0.039 0.000 1.164 26 A CA 1.123 53.185 52.037 0.041 0.000 0.710 26 A CB -0.773 18.245 19.000 0.030 0.000 0.780 26 A HN 0.837 nan 8.150 nan 0.000 0.473 27 E N -1.600 118.629 120.200 0.048 0.000 2.447 27 E HA 0.313 4.663 4.350 0.000 0.000 0.195 27 E C 1.185 177.806 176.600 0.034 0.000 1.028 27 E CA 0.744 57.167 56.400 0.038 0.000 0.876 27 E CB 0.095 29.820 29.700 0.042 0.000 0.885 27 E HN 0.695 nan 8.360 nan 0.000 0.500 28 G N 1.120 109.946 108.800 0.043 0.000 2.134 28 G HA2 -0.302 3.658 3.960 0.000 0.000 0.209 28 G HA3 -0.302 3.658 3.960 0.000 0.000 0.209 28 G C 0.113 175.030 174.900 0.027 0.000 0.993 28 G CA 0.125 45.246 45.100 0.035 0.000 0.669 28 G HN 0.191 nan 8.290 nan 0.000 0.519 29 K N 0.635 121.057 120.400 0.037 0.000 2.183 29 K HA 0.745 5.065 4.320 0.000 0.000 0.274 29 K C 0.376 176.969 176.600 -0.013 0.000 1.009 29 K CA -0.788 55.482 56.287 -0.030 0.000 0.888 29 K CB 0.528 32.997 32.500 -0.052 0.000 1.078 29 K HN 0.232 nan 8.250 nan 0.000 0.459 30 I N 4.209 124.718 120.570 -0.101 0.000 2.562 30 I HA 0.329 4.499 4.170 0.000 0.000 0.301 30 I C -1.001 175.033 176.117 -0.139 0.000 1.003 30 I CA -1.213 60.092 61.300 0.010 0.000 1.127 30 I CB 1.248 39.287 38.000 0.064 0.000 1.304 30 I HN 0.548 nan 8.210 nan 0.000 0.446 31 Y N 4.953 125.303 120.300 0.084 0.000 2.338 31 Y HA 0.401 4.951 4.550 0.000 0.000 0.333 31 Y C -2.238 173.697 175.900 0.059 0.000 0.968 31 Y CA -2.854 55.299 58.100 0.089 0.000 1.123 31 Y CB 1.139 39.626 38.460 0.044 0.000 1.165 31 Y HN 0.356 nan 8.280 nan 0.000 0.452 32 P HA 0.048 nan 4.420 nan 0.000 0.271 32 P C -0.544 176.790 177.300 0.057 0.000 1.233 32 P CA 0.094 63.240 63.100 0.076 0.000 0.795 32 P CB 1.376 33.131 31.700 0.092 0.000 0.936 33 L N -0.524 120.696 121.223 -0.004 0.000 2.365 33 L HA 0.689 5.029 4.340 0.000 0.000 0.267 33 L C 1.271 178.117 176.870 -0.039 0.000 1.033 33 L CA -0.811 54.011 54.840 -0.030 0.000 0.802 33 L CB 0.948 42.973 42.059 -0.056 0.000 1.267 33 L HN 0.414 nan 8.230 nan 0.000 0.457 34 G N -1.437 107.327 108.800 -0.061 0.000 2.491 34 G HA2 0.508 4.468 3.960 0.000 0.000 0.327 34 G HA3 0.508 4.468 3.960 0.000 0.000 0.327 34 G C -0.036 174.817 174.900 -0.077 0.000 1.189 34 G CA 0.079 45.146 45.100 -0.055 0.000 0.956 34 G HN 0.748 nan 8.290 nan 0.000 0.491 35 S N 0.143 115.817 115.700 -0.044 0.000 2.552 35 S HA 0.354 4.824 4.470 0.000 0.000 0.246 35 S C 0.394 174.997 174.600 0.005 0.000 1.019 35 S CA -0.515 57.674 58.200 -0.018 0.000 1.045 35 S CB -0.382 62.845 63.200 0.046 0.000 0.784 35 S HN 0.612 nan 8.310 nan 0.000 0.453 36 D N -0.557 119.809 120.400 -0.056 0.000 2.252 36 D HA 0.243 4.883 4.640 0.000 0.000 0.245 36 D C 0.150 176.432 176.300 -0.030 0.000 1.009 36 D CA -0.478 53.502 54.000 -0.034 0.000 0.870 36 D CB 1.074 41.843 40.800 -0.053 0.000 1.251 36 D HN -0.063 nan 8.370 nan 0.000 0.460 37 T N 0.524 115.125 114.554 0.078 0.000 2.822 37 T HA -0.209 4.141 4.350 0.000 0.000 0.270 37 T C 2.153 176.864 174.700 0.018 0.000 1.064 37 T CA 2.421 64.610 62.100 0.148 0.000 1.131 37 T CB -0.286 68.696 68.868 0.189 0.000 0.858 37 T HN 0.670 nan 8.240 nan 0.000 0.483 38 K N 1.072 121.461 120.400 -0.019 0.000 2.026 38 K HA -0.042 4.278 4.320 0.000 0.000 0.208 38 K C 2.505 179.056 176.600 -0.082 0.000 1.048 38 K CA 1.683 57.949 56.287 -0.034 0.000 0.929 38 K CB -1.342 31.138 32.500 -0.033 0.000 0.713 38 K HN 0.364 nan 8.250 nan 0.000 0.439 39 V N 1.194 121.035 119.914 -0.122 0.000 2.346 39 V HA -0.119 4.001 4.120 0.000 0.000 0.244 39 V C 2.567 178.486 176.094 -0.292 0.000 1.037 39 V CA 1.446 63.644 62.300 -0.170 0.000 1.029 39 V CB -0.387 31.341 31.823 -0.159 0.000 0.663 39 V HN 0.485 nan 8.190 nan 0.000 0.454 40 L N 0.993 121.967 121.223 -0.415 0.000 2.056 40 L HA -0.145 4.195 4.340 0.000 0.000 0.207 40 L C 2.808 179.174 176.870 -0.841 0.000 1.078 40 L CA 1.897 56.241 54.840 -0.826 0.000 0.749 40 L CB -0.937 40.492 42.059 -1.049 0.000 0.901 40 L HN 0.570 nan 8.230 nan 0.000 0.433 41 S N -1.205 114.313 115.700 -0.304 0.000 2.400 41 S HA -0.194 4.276 4.470 0.000 0.000 0.232 41 S C 1.889 176.432 174.600 -0.095 0.000 1.025 41 S CA 1.835 60.006 58.200 -0.047 0.000 0.993 41 S CB -0.648 62.600 63.200 0.079 0.000 0.808 41 S HN 0.374 nan 8.310 nan 0.000 0.478 42 T N 1.932 116.393 114.554 -0.155 0.000 2.851 42 T HA 0.188 4.538 4.350 0.000 0.000 0.262 42 T C 1.613 176.229 174.700 -0.141 0.000 1.043 42 T CA 1.164 63.200 62.100 -0.108 0.000 1.140 42 T CB -0.362 68.448 68.868 -0.097 0.000 0.872 42 T HN 0.309 nan 8.240 nan 0.000 0.446 43 I N 0.764 121.162 120.570 -0.287 0.000 2.394 43 I HA -0.025 4.145 4.170 0.000 0.000 0.251 43 I C 1.655 177.654 176.117 -0.197 0.000 1.136 43 I CA 0.951 62.086 61.300 -0.274 0.000 1.425 43 I CB -0.534 37.221 38.000 -0.408 0.000 1.079 43 I HN 0.147 nan 8.210 nan 0.000 0.425 44 F N 0.903 120.704 119.950 -0.248 0.000 2.163 44 F HA -0.078 4.449 4.527 0.000 0.000 0.297 44 F C 2.780 178.444 175.800 -0.226 0.000 1.094 44 F CA 1.195 58.914 58.000 -0.468 0.000 1.290 44 F CB -1.565 36.934 39.000 -0.836 0.000 1.017 44 F HN 0.194 nan 8.300 nan 0.000 0.483 45 E N 0.898 121.154 120.200 0.093 0.000 2.038 45 E HA -0.168 4.182 4.350 0.000 0.000 0.195 45 E C 2.191 178.907 176.600 0.193 0.000 1.000 45 E CA 1.679 58.179 56.400 0.166 0.000 0.803 45 E CB -1.189 28.578 29.700 0.111 0.000 0.750 45 E HN 0.448 nan 8.360 nan 0.000 0.448 46 L N -1.223 120.076 121.223 0.128 0.000 2.265 46 L HA 0.006 4.346 4.340 0.000 0.000 0.215 46 L C 2.551 179.513 176.870 0.154 0.000 1.117 46 L CA 1.033 55.947 54.840 0.124 0.000 0.782 46 L CB -0.148 41.954 42.059 0.071 0.000 0.914 46 L HN 0.431 nan 8.230 nan 0.000 0.441 47 F N -0.118 119.840 119.950 0.014 0.000 2.367 47 F HA -0.100 4.427 4.527 0.000 0.000 0.298 47 F C 2.380 178.204 175.800 0.038 0.000 1.094 47 F CA 1.080 59.088 58.000 0.014 0.000 1.409 47 F CB 0.066 39.074 39.000 0.014 0.000 1.064 47 F HN -0.068 nan 8.300 nan 0.000 0.528 48 S N 0.077 115.825 115.700 0.080 0.000 2.439 48 S HA 0.006 4.476 4.470 0.000 0.000 0.224 48 S C 1.859 176.372 174.600 -0.145 0.000 1.029 48 S CA 0.191 58.383 58.200 -0.014 0.000 0.946 48 S CB -0.161 63.135 63.200 0.160 0.000 0.797 48 S HN 0.312 nan 8.310 nan 0.000 0.504 49 R N 1.581 122.071 120.500 -0.016 0.000 2.136 49 R HA -0.160 4.180 4.340 0.000 0.000 0.242 49 R C -0.723 175.502 176.300 -0.125 0.000 1.131 49 R CA 2.092 58.177 56.100 -0.024 0.000 0.937 49 R CB -1.998 28.428 30.300 0.210 0.000 0.863 49 R HN 0.349 nan 8.270 nan 0.000 0.435 50 P HA -0.158 nan 4.420 nan 0.000 0.214 50 P C 1.240 178.447 177.300 -0.156 0.000 1.163 50 P CA 1.405 64.430 63.100 -0.126 0.000 0.883 50 P CB -0.097 31.510 31.700 -0.155 0.000 0.788 51 I N -1.414 119.032 120.570 -0.208 0.000 2.163 51 I HA -0.245 3.925 4.170 0.000 0.000 0.243 51 I C 2.381 178.391 176.117 -0.178 0.000 1.085 51 I CA 1.519 62.708 61.300 -0.185 0.000 1.347 51 I CB -0.791 37.086 38.000 -0.206 0.000 1.044 51 I HN -0.135 nan 8.210 nan 0.000 0.408 52 I N 0.758 121.175 120.570 -0.255 0.000 2.127 52 I HA -0.339 3.831 4.170 0.000 0.000 0.241 52 I C 2.433 178.428 176.117 -0.204 0.000 1.075 52 I CA 1.984 63.099 61.300 -0.308 0.000 1.334 52 I CB -0.565 37.050 38.000 -0.642 0.000 1.040 52 I HN 0.331 nan 8.210 nan 0.000 0.405 53 N N 0.996 119.593 118.700 -0.171 0.000 2.069 53 N HA -0.245 4.495 4.740 0.000 0.000 0.191 53 N C 1.990 177.478 175.510 -0.036 0.000 1.031 53 N CA 2.648 55.657 53.050 -0.068 0.000 0.852 53 N CB -0.181 38.287 38.487 -0.032 0.000 1.018 53 N HN 0.254 nan 8.380 nan 0.000 0.423 54 K N 0.991 121.361 120.400 -0.049 0.000 1.973 54 K HA -0.044 4.276 4.320 0.000 0.000 0.212 54 K C 1.961 178.567 176.600 0.010 0.000 1.047 54 K CA 1.640 57.914 56.287 -0.022 0.000 0.937 54 K CB -1.466 31.012 32.500 -0.036 0.000 0.721 54 K HN 0.226 nan 8.250 nan 0.000 0.440 55 I N 1.531 122.101 120.570 -0.000 0.000 2.300 55 I HA -0.248 3.922 4.170 0.000 0.000 0.252 55 I C 2.774 178.966 176.117 0.124 0.000 1.119 55 I CA 1.581 62.919 61.300 0.063 0.000 1.384 55 I CB -1.641 36.351 38.000 -0.014 0.000 1.062 55 I HN 0.475 nan 8.210 nan 0.000 0.426 56 A N 0.871 123.721 122.820 0.051 0.000 1.841 56 A HA -0.176 4.144 4.320 0.000 0.000 0.214 56 A C 2.545 180.247 177.584 0.198 0.000 1.195 56 A CA 2.262 54.360 52.037 0.101 0.000 0.611 56 A CB -1.072 17.951 19.000 0.038 0.000 0.835 56 A HN 0.432 nan 8.150 nan 0.000 0.443 57 E N 0.290 120.552 120.200 0.104 0.000 2.118 57 E HA -0.259 4.091 4.350 0.000 0.000 0.195 57 E C 2.026 178.663 176.600 0.061 0.000 0.992 57 E CA 1.944 58.385 56.400 0.068 0.000 0.804 57 E CB -0.752 28.964 29.700 0.027 0.000 0.741 57 E HN 0.745 nan 8.360 nan 0.000 0.458 58 K N -0.707 119.736 120.400 0.072 0.000 2.103 58 K HA -0.192 4.128 4.320 0.000 0.000 0.207 58 K C 1.510 178.066 176.600 -0.072 0.000 1.048 58 K CA 1.619 57.909 56.287 0.005 0.000 0.930 58 K CB -0.211 32.308 32.500 0.032 0.000 0.716 58 K HN 0.602 nan 8.250 nan 0.000 0.444 59 H N -0.924 118.210 119.070 0.108 0.000 2.519 59 H HA 0.119 4.675 4.556 0.000 0.000 0.289 59 H C 0.211 175.585 175.328 0.076 0.000 1.040 59 H CA 0.528 56.666 56.048 0.151 0.000 1.165 59 H CB 0.591 30.521 29.762 0.280 0.000 1.462 59 H HN 0.520 nan 8.280 nan 0.000 0.555 60 G N 1.238 110.077 108.800 0.066 0.000 2.326 60 G HA2 -0.279 3.681 3.960 0.000 0.000 0.286 60 G HA3 -0.279 3.681 3.960 0.000 0.000 0.286 60 G C -0.912 173.846 174.900 -0.236 0.000 1.096 60 G CA -0.188 44.853 45.100 -0.098 0.000 1.003 60 G HN 0.364 nan 8.290 nan 0.000 0.503 61 Y N -1.092 119.180 120.300 -0.047 0.000 2.425 61 Y HA 0.630 5.180 4.550 0.000 0.000 0.344 61 Y C 0.823 176.647 175.900 -0.126 0.000 0.969 61 Y CA -1.126 56.918 58.100 -0.094 0.000 1.052 61 Y CB 1.526 39.967 38.460 -0.032 0.000 1.215 61 Y HN 0.229 nan 8.280 nan 0.000 0.451 62 I N 4.046 124.565 120.570 -0.086 0.000 2.396 62 I HA 0.341 4.511 4.170 0.000 0.000 0.292 62 I C -0.715 175.442 176.117 0.067 0.000 0.999 62 I CA -0.738 60.490 61.300 -0.120 0.000 1.310 62 I CB 0.914 38.656 38.000 -0.430 0.000 1.404 62 I HN 0.226 nan 8.210 nan 0.000 0.496 63 V N 6.049 126.036 119.914 0.122 0.000 2.547 63 V HA 0.437 4.557 4.120 0.000 0.000 0.299 63 V C -0.282 175.947 176.094 0.225 0.000 1.040 63 V CA -0.659 61.753 62.300 0.186 0.000 0.913 63 V CB 1.656 33.569 31.823 0.149 0.000 0.992 63 V HN 0.698 nan 8.190 nan 0.000 0.449 64 E N 2.759 123.116 120.200 0.260 0.000 2.278 64 E HA 0.441 4.791 4.350 0.000 0.000 0.272 64 E C -1.216 175.476 176.600 0.152 0.000 0.890 64 E CA -0.646 55.885 56.400 0.219 0.000 0.770 64 E CB 2.726 32.596 29.700 0.284 0.000 1.212 64 E HN 0.709 nan 8.360 nan 0.000 0.415 65 E N 2.355 122.601 120.200 0.076 0.000 2.250 65 E HA 0.364 4.714 4.350 0.000 0.000 0.269 65 E C -2.300 174.277 176.600 -0.038 0.000 1.018 65 E CA -2.069 54.310 56.400 -0.035 0.000 0.873 65 E CB 0.773 30.432 29.700 -0.068 0.000 1.134 65 E HN 0.183 nan 8.360 nan 0.000 0.403 66 P HA -0.021 nan 4.420 nan 0.000 0.268 66 P C -0.090 177.172 177.300 -0.063 0.000 1.208 66 P CA 0.241 63.316 63.100 -0.041 0.000 0.777 66 P CB 0.601 32.287 31.700 -0.023 0.000 0.875 67 K N 0.381 120.724 120.400 -0.096 0.000 2.334 67 K HA 0.078 4.398 4.320 0.000 0.000 0.195 67 K C 0.181 176.692 176.600 -0.147 0.000 1.045 67 K CA 0.418 56.637 56.287 -0.114 0.000 1.004 67 K CB 0.252 32.676 32.500 -0.127 0.000 0.837 67 K HN 0.426 nan 8.250 nan 0.000 0.510 68 Q N 0.521 120.192 119.800 -0.215 0.000 2.309 68 Q HA 0.164 4.504 4.340 0.000 0.000 0.264 68 Q C 0.136 176.091 176.000 -0.074 0.000 1.008 68 Q CA -0.195 55.484 55.803 -0.208 0.000 0.853 68 Q CB 1.796 30.263 28.738 -0.452 0.000 1.314 68 Q HN -0.089 nan 8.270 nan 0.000 0.448 69 Q N 0.593 120.369 119.800 -0.041 0.000 2.364 69 Q HA -0.032 4.308 4.340 0.000 0.000 0.209 69 Q C -0.186 175.840 176.000 0.042 0.000 0.977 69 Q CA 1.078 56.878 55.803 -0.005 0.000 0.885 69 Q CB 0.241 28.974 28.738 -0.009 0.000 0.941 69 Q HN 0.410 nan 8.270 nan 0.000 0.464 70 N N 0.056 118.809 118.700 0.090 0.000 2.535 70 N HA 0.097 4.837 4.740 0.000 0.000 0.294 70 N C -1.141 174.548 175.510 0.299 0.000 1.408 70 N CA -0.061 53.081 53.050 0.152 0.000 0.927 70 N CB 0.559 39.118 38.487 0.120 0.000 1.276 70 N HN 0.129 nan 8.380 nan 0.000 0.505 71 H N -0.189 118.909 119.070 0.046 0.000 2.538 71 H HA 0.301 4.857 4.556 0.000 0.000 0.353 71 H C -1.065 174.315 175.328 0.087 0.000 1.109 71 H CA -0.613 55.477 56.048 0.070 0.000 1.192 71 H CB 1.201 30.974 29.762 0.019 0.000 1.555 71 H HN 0.159 nan 8.280 nan 0.000 0.518 72 Y N 5.464 125.735 120.300 -0.047 0.000 2.387 72 Y HA 0.518 5.068 4.550 0.000 0.000 0.330 72 Y C -2.835 172.937 175.900 -0.213 0.000 1.133 72 Y CA -2.356 55.664 58.100 -0.133 0.000 1.152 72 Y CB 1.548 39.889 38.460 -0.197 0.000 1.215 72 Y HN 0.465 nan 8.280 nan 0.000 0.466 73 P HA 0.208 nan 4.420 nan 0.000 0.288 73 P C -0.616 176.407 177.300 -0.460 0.000 1.297 73 P CA -0.232 62.227 63.100 -1.068 0.000 0.864 73 P CB 1.807 32.680 31.700 -1.378 0.000 1.237 74 D N -0.631 119.520 120.400 -0.414 0.000 2.149 74 D HA -0.049 4.591 4.640 0.000 0.000 0.198 74 D C 0.118 175.897 176.300 -0.869 0.000 0.990 74 D CA 1.903 55.569 54.000 -0.558 0.000 0.839 74 D CB -0.298 40.209 40.800 -0.488 0.000 0.948 74 D HN 0.338 nan 8.370 nan 0.000 0.460 75 F N -0.976 118.914 119.950 -0.099 0.000 2.581 75 F HA 0.359 4.886 4.527 0.000 0.000 0.311 75 F C -0.101 175.685 175.800 -0.023 0.000 1.113 75 F CA -0.836 57.143 58.000 -0.036 0.000 0.935 75 F CB 2.230 41.216 39.000 -0.022 0.000 1.232 75 F HN -0.522 nan 8.300 nan 0.000 0.445 76 T N 4.391 119.089 114.554 0.239 0.000 2.809 76 T HA 0.713 5.063 4.350 0.000 0.000 0.284 76 T C -1.063 173.786 174.700 0.249 0.000 0.992 76 T CA -0.474 61.778 62.100 0.253 0.000 0.957 76 T CB 1.058 70.129 68.868 0.338 0.000 0.942 76 T HN 0.173 nan 8.240 nan 0.000 0.439 77 L N 4.494 125.817 121.223 0.168 0.000 2.346 77 L HA 0.782 5.122 4.340 0.000 0.000 0.274 77 L C -0.827 176.231 176.870 0.313 0.000 1.007 77 L CA -0.882 54.072 54.840 0.190 0.000 0.818 77 L CB 1.216 43.232 42.059 -0.072 0.000 1.284 77 L HN 0.755 nan 8.230 nan 0.000 0.424 78 Y N -0.570 119.832 120.300 0.169 0.000 2.620 78 Y HA 0.601 5.151 4.550 0.000 0.000 0.331 78 Y C -1.344 174.576 175.900 0.032 0.000 1.173 78 Y CA -1.645 56.510 58.100 0.091 0.000 1.076 78 Y CB 1.077 39.452 38.460 -0.141 0.000 1.336 78 Y HN 0.429 nan 8.280 nan 0.000 0.459 79 K N 4.189 124.455 120.400 -0.223 0.000 2.172 79 K HA 0.300 4.620 4.320 0.000 0.000 0.276 79 K C -1.963 174.461 176.600 -0.294 0.000 1.013 79 K CA -1.864 54.182 56.287 -0.402 0.000 0.913 79 K CB 1.447 33.719 32.500 -0.379 0.000 1.055 79 K HN 0.485 nan 8.250 nan 0.000 0.461 80 P HA -0.235 nan 4.420 nan 0.000 0.216 80 P C 0.679 177.944 177.300 -0.058 0.000 1.150 80 P CA 1.528 64.533 63.100 -0.159 0.000 0.843 80 P CB 0.150 31.760 31.700 -0.151 0.000 0.787 81 S N -1.685 113.963 115.700 -0.087 0.000 2.701 81 S HA 0.082 4.552 4.470 0.000 0.000 0.220 81 S C 0.767 175.339 174.600 -0.047 0.000 0.954 81 S CA 0.002 58.167 58.200 -0.059 0.000 0.936 81 S CB -0.430 62.729 63.200 -0.069 0.000 0.777 81 S HN 0.097 nan 8.310 nan 0.000 0.518 82 E N 1.271 121.450 120.200 -0.034 0.000 4.170 82 E HA 0.164 4.514 4.350 0.000 0.000 0.199 82 E C -2.276 174.334 176.600 0.018 0.000 1.080 82 E CA -1.038 55.349 56.400 -0.023 0.000 1.446 82 E CB 1.105 30.780 29.700 -0.042 0.000 1.170 82 E HN 0.349 nan 8.360 nan 0.000 0.429 83 P HA -0.124 nan 4.420 nan 0.000 0.221 83 P C 0.627 177.792 177.300 -0.224 0.000 1.145 83 P CA 0.911 63.979 63.100 -0.053 0.000 0.795 83 P CB 0.413 32.074 31.700 -0.065 0.000 0.775 84 N N -0.103 118.507 118.700 -0.151 0.000 2.276 84 N HA 0.066 4.806 4.740 0.000 0.000 0.212 84 N C 0.179 175.587 175.510 -0.170 0.000 1.127 84 N CA 0.281 53.225 53.050 -0.176 0.000 0.834 84 N CB 0.251 38.672 38.487 -0.110 0.000 1.014 84 N HN 0.300 nan 8.380 nan 0.000 0.491 85 K N 0.877 121.184 120.400 -0.155 0.000 3.084 85 K HA 0.247 4.567 4.320 0.000 0.000 0.172 85 K C -0.401 176.113 176.600 -0.144 0.000 1.078 85 K CA -0.244 55.967 56.287 -0.127 0.000 0.875 85 K CB 1.123 33.589 32.500 -0.058 0.000 1.064 85 K HN -0.104 nan 8.250 nan 0.000 0.597 86 K N 1.216 121.431 120.400 -0.307 0.000 2.118 86 K HA 0.428 4.748 4.320 0.000 0.000 0.264 86 K C -0.071 176.371 176.600 -0.264 0.000 1.000 86 K CA -0.395 55.675 56.287 -0.363 0.000 0.929 86 K CB 1.269 33.239 32.500 -0.883 0.000 1.021 86 K HN 0.175 nan 8.250 nan 0.000 0.463 87 I N 1.524 121.984 120.570 -0.183 0.000 2.406 87 I HA 0.269 4.439 4.170 0.000 0.000 0.290 87 I C -0.447 175.578 176.117 -0.153 0.000 0.999 87 I CA -0.773 60.330 61.300 -0.328 0.000 1.124 87 I CB 1.951 39.570 38.000 -0.635 0.000 1.289 87 I HN 0.578 nan 8.210 nan 0.000 0.441 88 A N 7.976 130.645 122.820 -0.252 0.000 2.260 88 A HA 0.793 5.113 4.320 0.000 0.000 0.314 88 A C -0.545 176.933 177.584 -0.176 0.000 1.257 88 A CA -0.363 51.523 52.037 -0.252 0.000 0.871 88 A CB 0.325 19.004 19.000 -0.535 0.000 1.166 88 A HN 0.681 nan 8.150 nan 0.000 0.522 89 I N 2.520 123.059 120.570 -0.052 0.000 2.389 89 I HA 0.336 4.506 4.170 0.000 0.000 0.288 89 I C -0.784 175.397 176.117 0.106 0.000 0.999 89 I CA -0.348 61.014 61.300 0.104 0.000 1.129 89 I CB 1.812 39.921 38.000 0.182 0.000 1.288 89 I HN 0.614 nan 8.210 nan 0.000 0.444 90 D N 7.017 127.466 120.400 0.080 0.000 2.646 90 D HA 0.519 5.159 4.640 0.000 0.000 0.245 90 D C -0.927 175.443 176.300 0.116 0.000 1.099 90 D CA -0.454 53.584 54.000 0.062 0.000 0.849 90 D CB 2.705 43.532 40.800 0.045 0.000 1.448 90 D HN 0.305 nan 8.370 nan 0.000 0.489 91 I N 3.019 123.681 120.570 0.154 0.000 2.353 91 I HA 0.248 4.418 4.170 0.000 0.000 0.293 91 I C 0.296 176.502 176.117 0.149 0.000 0.992 91 I CA -0.565 60.836 61.300 0.168 0.000 1.268 91 I CB 1.172 39.342 38.000 0.283 0.000 1.387 91 I HN -0.046 nan 8.210 nan 0.000 0.478 92 K N 4.005 124.465 120.400 0.099 0.000 2.328 92 K HA 0.718 5.038 4.320 0.000 0.000 0.246 92 K C -0.829 175.977 176.600 0.343 0.000 0.955 92 K CA -0.740 55.649 56.287 0.170 0.000 0.817 92 K CB 2.331 34.846 32.500 0.026 0.000 1.208 92 K HN 0.485 nan 8.250 nan 0.000 0.432 93 T N 0.147 114.996 114.554 0.491 0.000 2.952 93 T HA 0.474 4.824 4.350 0.000 0.000 0.305 93 T C -0.877 174.097 174.700 0.456 0.000 1.064 93 T CA -0.529 61.918 62.100 0.578 0.000 1.008 93 T CB 2.153 71.355 68.868 0.556 0.000 1.078 93 T HN 0.556 nan 8.240 nan 0.000 0.459 94 T N 1.623 116.368 114.554 0.319 0.000 2.843 94 T HA 0.716 5.066 4.350 0.000 0.000 0.302 94 T C -1.925 172.757 174.700 -0.029 0.000 1.232 94 T CA -0.653 61.468 62.100 0.034 0.000 1.009 94 T CB 1.127 69.699 68.868 -0.495 0.000 1.254 94 T HN 0.565 nan 8.240 nan 0.000 0.504 95 Y N -0.007 120.081 120.300 -0.355 0.000 2.630 95 Y HA 0.867 5.417 4.550 0.000 0.000 0.337 95 Y C -0.260 175.441 175.900 -0.331 0.000 1.051 95 Y CA -0.950 56.763 58.100 -0.645 0.000 1.121 95 Y CB 1.118 39.058 38.460 -0.866 0.000 1.299 95 Y HN 0.744 nan 8.280 nan 0.000 0.498 96 T N -1.094 113.121 114.554 -0.566 0.000 2.906 96 T HA 0.413 4.763 4.350 0.000 0.000 0.295 96 T C -0.449 174.090 174.700 -0.268 0.000 1.075 96 T CA -0.886 60.935 62.100 -0.466 0.000 1.005 96 T CB 1.734 70.480 68.868 -0.203 0.000 1.136 96 T HN 0.714 nan 8.240 nan 0.000 0.498 97 N N 0.304 118.889 118.700 -0.191 0.000 2.388 97 N HA 0.225 4.965 4.740 0.000 0.000 0.176 97 N C 0.754 176.265 175.510 0.002 0.000 1.062 97 N CA 0.553 53.588 53.050 -0.026 0.000 0.895 97 N CB 0.442 38.926 38.487 -0.006 0.000 1.018 97 N HN 0.920 nan 8.380 nan 0.000 0.456 98 K N 0.704 121.092 120.400 -0.020 0.000 1.995 98 K HA 0.723 5.043 4.320 0.000 0.000 0.244 98 K C 0.839 177.442 176.600 0.004 0.000 1.045 98 K CA 0.282 56.571 56.287 0.003 0.000 0.905 98 K CB -0.825 31.678 32.500 0.005 0.000 1.543 98 K HN 0.029 nan 8.250 nan 0.000 0.609 99 E N -0.446 119.760 120.200 0.009 0.000 3.262 99 E HA 0.256 4.606 4.350 0.000 0.000 0.485 99 E C 1.337 177.948 176.600 0.019 0.000 0.288 99 E CA 0.590 56.995 56.400 0.008 0.000 2.824 99 E CB -1.219 28.482 29.700 0.002 0.000 2.232 99 E HN 1.432 nan 8.360 nan 0.000 0.424 100 N N 1.467 120.176 118.700 0.015 0.000 2.484 100 N HA 0.287 5.027 4.740 0.000 0.000 0.295 100 N C -0.078 175.507 175.510 0.126 0.000 1.240 100 N CA 0.967 54.041 53.050 0.040 0.000 1.085 100 N CB -0.471 37.980 38.487 -0.060 0.000 1.465 100 N HN 0.524 nan 8.380 nan 0.000 0.496 101 E N 0.570 120.861 120.200 0.153 0.000 2.222 101 E HA 0.253 4.603 4.350 0.000 0.000 0.267 101 E C -0.548 176.102 176.600 0.083 0.000 0.884 101 E CA -0.721 55.753 56.400 0.123 0.000 0.764 101 E CB 1.010 30.720 29.700 0.017 0.000 1.169 101 E HN 0.504 nan 8.360 nan 0.000 0.413 102 K N 3.296 123.640 120.400 -0.093 0.000 2.469 102 K HA 0.144 4.464 4.320 0.000 0.000 0.274 102 K C 0.256 176.850 176.600 -0.011 0.000 0.983 102 K CA 0.565 56.677 56.287 -0.291 0.000 0.974 102 K CB 0.270 32.363 32.500 -0.678 0.000 0.913 102 K HN 0.423 nan 8.250 nan 0.000 0.493 103 I N -1.641 118.994 120.570 0.109 0.000 3.264 103 I HA 0.577 4.747 4.170 0.000 0.000 0.315 103 I C -1.424 174.877 176.117 0.307 0.000 1.154 103 I CA -1.323 60.046 61.300 0.115 0.000 0.962 103 I CB 2.351 40.289 38.000 -0.104 0.000 1.265 103 I HN 0.522 nan 8.210 nan 0.000 0.463 104 K N 1.183 121.572 120.400 -0.017 0.000 2.543 104 K HA 0.628 4.948 4.320 0.000 0.000 0.255 104 K C -2.168 174.344 176.600 -0.147 0.000 0.934 104 K CA -0.631 55.711 56.287 0.092 0.000 0.810 104 K CB 1.868 34.386 32.500 0.031 0.000 1.315 104 K HN 0.526 nan 8.250 nan 0.000 0.433 105 F N 0.599 120.640 119.950 0.152 0.000 2.541 105 F HA 0.497 5.024 4.527 0.000 0.000 0.331 105 F C 0.279 176.144 175.800 0.108 0.000 1.057 105 F CA -0.709 57.357 58.000 0.109 0.000 0.975 105 F CB 2.319 41.373 39.000 0.089 0.000 1.246 105 F HN 0.602 nan 8.300 nan 0.000 0.484 106 T N 0.045 114.782 114.554 0.305 0.000 2.767 106 T HA 0.579 4.929 4.350 0.000 0.000 0.284 106 T C -0.400 174.404 174.700 0.174 0.000 0.973 106 T CA -0.667 61.540 62.100 0.179 0.000 0.996 106 T CB 0.668 69.613 68.868 0.129 0.000 0.927 106 T HN 0.505 nan 8.240 nan 0.000 0.456 107 L N 2.909 124.193 121.223 0.102 0.000 3.096 107 L HA 0.550 4.890 4.340 0.000 0.000 0.247 107 L C 1.182 178.086 176.870 0.056 0.000 1.321 107 L CA -0.546 54.350 54.840 0.092 0.000 1.044 107 L CB -0.637 41.468 42.059 0.077 0.000 1.434 107 L HN 1.234 nan 8.230 nan 0.000 0.533 108 G N -0.373 108.457 108.800 0.051 0.000 2.755 108 G HA2 -0.074 3.886 3.960 0.000 0.000 0.686 108 G HA3 -0.074 3.886 3.960 0.000 0.000 0.686 108 G C 0.158 174.970 174.900 -0.146 0.000 1.427 108 G CA -0.649 44.453 45.100 0.003 0.000 0.873 108 G HN 0.522 nan 8.290 nan 0.000 0.580 109 G N -0.661 107.990 108.800 -0.249 0.000 2.636 109 G HA2 0.565 4.525 3.960 0.000 0.000 0.246 109 G HA3 0.565 4.525 3.960 0.000 0.000 0.246 109 G C 0.560 175.174 174.900 -0.476 0.000 1.216 109 G CA 0.594 45.454 45.100 -0.399 0.000 0.854 109 G HN 1.895 nan 8.290 nan 0.000 0.572 110 Y N -2.150 117.929 120.300 -0.369 0.000 2.584 110 Y HA 0.358 4.908 4.550 0.000 0.000 0.254 110 Y C 1.462 177.194 175.900 -0.280 0.000 1.177 110 Y CA 0.007 57.900 58.100 -0.345 0.000 1.216 110 Y CB -0.170 38.180 38.460 -0.184 0.000 1.172 110 Y HN 0.433 nan 8.280 nan 0.000 0.529 111 T N -2.645 111.664 114.554 -0.408 0.000 3.200 111 T HA 0.378 4.728 4.350 0.000 0.000 0.284 111 T C 0.600 175.100 174.700 -0.333 0.000 1.009 111 T CA 0.289 62.222 62.100 -0.278 0.000 0.907 111 T CB -0.355 68.353 68.868 -0.265 0.000 1.120 111 T HN 0.351 nan 8.240 nan 0.000 0.534 112 S N 1.318 116.706 115.700 -0.520 0.000 4.093 112 S HA 0.415 4.885 4.470 0.000 0.000 0.213 112 S C 1.296 175.563 174.600 -0.555 0.000 1.039 112 S CA -0.166 57.726 58.200 -0.513 0.000 1.687 112 S CB -0.856 61.984 63.200 -0.601 0.000 0.882 112 S HN 0.262 nan 8.310 nan 0.000 0.701 113 F N 2.159 121.926 119.950 -0.305 0.000 2.304 113 F HA -0.085 4.442 4.527 0.000 0.000 0.301 113 F C 1.913 177.298 175.800 -0.692 0.000 1.052 113 F CA 1.052 58.833 58.000 -0.366 0.000 1.389 113 F CB -1.307 37.521 39.000 -0.287 0.000 1.081 113 F HN 0.464 nan 8.300 nan 0.000 0.538 114 I N -1.623 118.457 120.570 -0.818 0.000 3.059 114 I HA 0.114 4.284 4.170 0.000 0.000 0.270 114 I C 2.077 177.933 176.117 -0.436 0.000 1.238 114 I CA 0.763 61.579 61.300 -0.807 0.000 1.478 114 I CB -0.229 37.404 38.000 -0.612 0.000 1.097 114 I HN 0.065 nan 8.210 nan 0.000 0.455 115 R N 0.434 120.741 120.500 -0.322 0.000 2.287 115 R HA 0.231 4.571 4.340 0.000 0.000 0.197 115 R C 0.133 176.365 176.300 -0.112 0.000 0.900 115 R CA -0.045 55.953 56.100 -0.170 0.000 1.052 115 R CB 0.246 30.465 30.300 -0.135 0.000 1.117 115 R HN 0.231 nan 8.270 nan 0.000 0.568 116 N N 1.156 119.781 118.700 -0.124 0.000 2.573 116 N HA 0.081 4.821 4.740 0.000 0.000 0.262 116 N C -0.127 175.385 175.510 0.003 0.000 1.029 116 N CA -0.093 52.928 53.050 -0.047 0.000 0.882 116 N CB 0.748 39.204 38.487 -0.051 0.000 1.204 116 N HN 0.055 nan 8.380 nan 0.000 0.519 117 N N 1.546 120.283 118.700 0.063 0.000 2.187 117 N HA -0.222 4.518 4.740 0.000 0.000 0.194 117 N C 0.311 175.939 175.510 0.197 0.000 1.002 117 N CA 2.056 55.208 53.050 0.171 0.000 0.882 117 N CB 0.329 38.918 38.487 0.171 0.000 1.003 117 N HN 0.641 nan 8.380 nan 0.000 0.443 118 T N -2.846 111.784 114.554 0.126 0.000 3.200 118 T HA 0.242 4.592 4.350 0.000 0.000 0.284 118 T C 0.108 174.854 174.700 0.077 0.000 1.009 118 T CA -0.512 61.660 62.100 0.122 0.000 0.907 118 T CB 0.444 69.373 68.868 0.101 0.000 1.120 118 T HN 0.026 nan 8.240 nan 0.000 0.534 119 K N 2.020 122.456 120.400 0.060 0.000 2.276 119 K HA 0.281 4.601 4.320 0.000 0.000 0.285 119 K C -0.446 176.160 176.600 0.010 0.000 1.062 119 K CA -0.266 56.028 56.287 0.011 0.000 0.918 119 K CB -0.005 32.474 32.500 -0.036 0.000 1.055 119 K HN 0.202 nan 8.250 nan 0.000 0.477 120 N N 2.269 120.902 118.700 -0.112 0.000 2.714 120 N HA -0.241 4.499 4.740 0.000 0.000 0.253 120 N C -1.253 174.088 175.510 -0.282 0.000 1.024 120 N CA 0.980 53.858 53.050 -0.287 0.000 0.726 120 N CB -1.009 37.461 38.487 -0.029 0.000 0.908 120 N HN 0.587 nan 8.380 nan 0.000 0.542 121 I N -1.699 118.605 120.570 -0.442 0.000 2.743 121 I HA 0.236 4.406 4.170 0.000 0.000 0.292 121 I C 0.993 177.099 176.117 -0.017 0.000 1.343 121 I CA -0.961 60.248 61.300 -0.151 0.000 1.038 121 I CB 1.384 39.388 38.000 0.007 0.000 1.311 121 I HN -0.156 nan 8.210 nan 0.000 0.426 122 V N 6.055 126.030 119.914 0.101 0.000 2.231 122 V HA -0.225 3.895 4.120 0.000 0.000 0.248 122 V C 0.318 176.344 176.094 -0.114 0.000 1.054 122 V CA 1.814 64.147 62.300 0.056 0.000 1.015 122 V CB -0.851 30.988 31.823 0.026 0.000 0.638 122 V HN 0.624 nan 8.190 nan 0.000 0.444 123 Y N -1.272 119.165 120.300 0.229 0.000 2.528 123 Y HA 0.520 5.070 4.550 0.000 0.000 0.335 123 Y C -2.271 173.779 175.900 0.251 0.000 1.093 123 Y CA -3.075 55.111 58.100 0.144 0.000 1.134 123 Y CB 0.663 39.084 38.460 -0.065 0.000 1.253 123 Y HN -0.010 nan 8.280 nan 0.000 0.478 124 P HA -0.091 nan 4.420 nan 0.000 0.265 124 P C 0.485 178.037 177.300 0.420 0.000 1.187 124 P CA 0.411 63.691 63.100 0.300 0.000 0.766 124 P CB 0.407 32.224 31.700 0.195 0.000 0.820 125 F N 4.011 124.120 119.950 0.266 0.000 2.091 125 F HA -0.266 4.261 4.527 0.000 0.000 0.299 125 F C 1.630 177.618 175.800 0.313 0.000 1.103 125 F CA 2.443 60.635 58.000 0.321 0.000 1.228 125 F CB -0.795 38.356 39.000 0.252 0.000 0.984 125 F HN 0.364 nan 8.300 nan 0.000 0.477 126 D N -0.748 119.784 120.400 0.220 0.000 2.311 126 D HA -0.230 4.410 4.640 0.000 0.000 0.212 126 D C 1.736 178.013 176.300 -0.037 0.000 0.972 126 D CA 1.275 55.303 54.000 0.047 0.000 0.887 126 D CB -0.958 39.899 40.800 0.095 0.000 0.915 126 D HN 0.491 nan 8.370 nan 0.000 0.497 127 Q N -1.174 118.606 119.800 -0.034 0.000 2.331 127 Q HA -0.000 4.340 4.340 0.000 0.000 0.203 127 Q C -0.180 175.624 176.000 -0.325 0.000 0.944 127 Q CA 0.324 56.010 55.803 -0.196 0.000 0.892 127 Q CB 0.087 28.653 28.738 -0.286 0.000 0.983 127 Q HN 0.425 nan 8.270 nan 0.000 0.482 128 Y N 0.568 120.723 120.300 -0.240 0.000 2.393 128 Y HA 0.038 4.588 4.550 0.000 0.000 0.338 128 Y C 1.029 176.715 175.900 -0.357 0.000 1.029 128 Y CA -0.618 57.273 58.100 -0.347 0.000 1.239 128 Y CB 0.490 38.658 38.460 -0.486 0.000 1.170 128 Y HN 0.097 nan 8.280 nan 0.000 0.515 129 I N 0.031 120.490 120.570 -0.185 0.000 3.883 129 I HA 0.562 4.732 4.170 0.000 0.000 0.326 129 I C 0.535 176.567 176.117 -0.143 0.000 1.283 129 I CA -0.160 61.058 61.300 -0.137 0.000 1.161 129 I CB -0.258 37.681 38.000 -0.100 0.000 1.012 129 I HN 0.356 nan 8.210 nan 0.000 0.421 130 A N 0.037 122.681 122.820 -0.293 0.000 2.577 130 A HA 0.676 4.996 4.320 0.000 0.000 0.297 130 A C -1.390 175.851 177.584 -0.573 0.000 1.060 130 A CA -0.497 51.338 52.037 -0.337 0.000 0.697 130 A CB 0.798 19.469 19.000 -0.548 0.000 1.281 130 A HN 0.282 nan 8.150 nan 0.000 0.402 131 H N 1.632 120.659 119.070 -0.072 0.000 2.866 131 H HA 0.263 4.819 4.556 0.000 0.000 0.287 131 H C -1.400 174.026 175.328 0.163 0.000 1.106 131 H CA -0.222 55.846 56.048 0.033 0.000 1.396 131 H CB 0.608 30.500 29.762 0.217 0.000 1.469 131 H HN 0.657 nan 8.280 nan 0.000 0.500 132 W N 3.286 124.642 121.300 0.093 0.000 2.438 132 W HA 0.344 5.003 4.660 0.000 0.000 0.324 132 W C 0.102 176.622 176.519 0.001 0.000 1.119 132 W CA -0.776 56.582 57.345 0.022 0.000 1.221 132 W CB 0.897 30.331 29.460 -0.043 0.000 1.253 132 W HN 0.327 nan 8.180 nan 0.000 0.555 133 I N 4.658 125.337 120.570 0.181 0.000 2.404 133 I HA 0.341 4.511 4.170 0.000 0.000 0.293 133 I C -0.167 175.818 176.117 -0.220 0.000 0.992 133 I CA -1.211 60.087 61.300 -0.004 0.000 1.149 133 I CB 1.332 39.301 38.000 -0.051 0.000 1.315 133 I HN 0.187 nan 8.210 nan 0.000 0.446 134 I N 5.190 125.603 120.570 -0.261 0.000 2.328 134 I HA 0.355 4.525 4.170 0.000 0.000 0.287 134 I C 0.609 176.330 176.117 -0.661 0.000 1.012 134 I CA -0.342 60.684 61.300 -0.456 0.000 1.195 134 I CB 1.721 39.596 38.000 -0.208 0.000 1.350 134 I HN 0.610 nan 8.210 nan 0.000 0.464 135 G N 5.853 113.812 108.800 -1.401 0.000 2.343 135 G HA2 0.521 4.481 3.960 0.000 0.000 0.319 135 G HA3 0.521 4.481 3.960 0.000 0.000 0.319 135 G C -1.424 173.099 174.900 -0.628 0.000 1.126 135 G CA -0.203 44.126 45.100 -1.284 0.000 0.889 135 G HN 0.397 nan 8.290 nan 0.000 0.457 136 Y N 1.147 121.395 120.300 -0.086 0.000 2.352 136 Y HA 0.509 5.059 4.550 0.000 0.000 0.339 136 Y C 0.019 176.015 175.900 0.161 0.000 0.992 136 Y CA -0.563 57.486 58.100 -0.084 0.000 1.100 136 Y CB 2.711 40.939 38.460 -0.386 0.000 1.192 136 Y HN 0.352 nan 8.280 nan 0.000 0.458 137 V N 5.013 125.070 119.914 0.238 0.000 2.483 137 V HA 0.410 4.530 4.120 0.000 0.000 0.297 137 V C -0.962 175.239 176.094 0.178 0.000 1.027 137 V CA -1.106 61.318 62.300 0.207 0.000 0.855 137 V CB 0.841 32.764 31.823 0.168 0.000 0.995 137 V HN 0.688 nan 8.190 nan 0.000 0.424 138 Y N 1.636 122.045 120.300 0.182 0.000 2.686 138 Y HA 0.932 5.482 4.550 0.000 0.000 0.330 138 Y C -0.232 175.794 175.900 0.209 0.000 1.082 138 Y CA -1.184 57.038 58.100 0.203 0.000 1.158 138 Y CB 1.760 40.423 38.460 0.338 0.000 1.333 138 Y HN 0.396 nan 8.280 nan 0.000 0.519 139 T N 2.345 117.111 114.554 0.353 0.000 2.841 139 T HA 0.402 4.752 4.350 0.000 0.000 0.285 139 T C -0.537 174.402 174.700 0.398 0.000 0.991 139 T CA -0.909 61.324 62.100 0.221 0.000 0.966 139 T CB 0.995 69.954 68.868 0.152 0.000 0.962 139 T HN 0.501 nan 8.240 nan 0.000 0.438 140 R N 1.850 122.566 120.500 0.360 0.000 2.679 140 R HA 0.374 4.714 4.340 0.000 0.000 0.268 140 R C 0.592 177.018 176.300 0.209 0.000 1.044 140 R CA 0.047 56.354 56.100 0.344 0.000 1.105 140 R CB 0.554 31.025 30.300 0.284 0.000 0.989 140 R HN 0.586 nan 8.270 nan 0.000 0.447 141 V N -1.031 118.975 119.914 0.154 0.000 3.624 141 V HA 0.541 4.661 4.120 0.000 0.000 0.297 141 V C 0.986 177.114 176.094 0.057 0.000 1.319 141 V CA 0.049 62.400 62.300 0.085 0.000 0.990 141 V CB 0.751 32.600 31.823 0.043 0.000 1.247 141 V HN 0.726 nan 8.190 nan 0.000 0.476 142 A N -0.815 122.023 122.820 0.030 0.000 2.067 142 A HA 0.295 4.615 4.320 0.000 0.000 0.219 142 A C 1.660 179.255 177.584 0.018 0.000 1.158 142 A CA 2.292 54.342 52.037 0.022 0.000 0.661 142 A CB -1.718 17.288 19.000 0.012 0.000 0.801 142 A HN 2.881 nan 8.150 nan 0.000 0.452 143 T N -2.610 111.951 114.554 0.012 0.000 3.655 143 T HA 0.234 4.584 4.350 0.000 0.000 0.396 143 T C 1.502 176.206 174.700 0.006 0.000 0.764 143 T CA 2.175 64.278 62.100 0.006 0.000 2.058 143 T CB -2.519 66.357 68.868 0.013 0.000 1.737 143 T HN 2.444 nan 8.240 nan 0.000 0.746 144 R N 2.297 122.798 120.500 0.002 0.000 2.036 144 R HA 0.208 4.548 4.340 0.000 0.000 0.114 144 R C 2.250 178.560 176.300 0.018 0.000 0.935 144 R CA 4.308 60.417 56.100 0.015 0.000 1.706 144 R CB -2.614 27.703 30.300 0.029 0.000 0.434 144 R HN 2.915 nan 8.270 nan 0.000 0.665 145 K N -1.180 119.231 120.400 0.018 0.000 3.130 145 K HA 0.242 4.562 4.320 0.000 0.000 0.282 145 K C 1.025 177.635 176.600 0.017 0.000 1.145 145 K CA 3.476 59.772 56.287 0.016 0.000 0.831 145 K CB -2.642 29.866 32.500 0.014 0.000 1.226 145 K HN 2.957 nan 8.250 nan 0.000 0.478 146 S N -3.404 112.309 115.700 0.022 0.000 4.419 146 S HA 0.667 5.137 4.470 0.000 0.000 0.161 146 S C 1.477 176.098 174.600 0.036 0.000 1.008 146 S CA 1.056 59.269 58.200 0.023 0.000 1.336 146 S CB -0.702 62.511 63.200 0.022 0.000 1.536 146 S HN 2.166 nan 8.310 nan 0.000 0.429 147 S N 1.268 117.005 115.700 0.062 0.000 4.051 147 S HA 0.572 5.042 4.470 0.000 0.000 0.215 147 S C 0.631 175.296 174.600 0.108 0.000 1.289 147 S CA 0.049 58.322 58.200 0.122 0.000 0.907 147 S CB -0.798 62.494 63.200 0.154 0.000 1.603 147 S HN 0.415 nan 8.310 nan 0.000 0.453 148 L N 0.868 122.127 121.223 0.060 0.000 2.857 148 L HA 0.311 4.651 4.340 0.000 0.000 0.249 148 L C 1.202 178.088 176.870 0.027 0.000 1.172 148 L CA 0.330 55.200 54.840 0.051 0.000 0.980 148 L CB -0.369 41.706 42.059 0.028 0.000 1.299 148 L HN 0.505 nan 8.230 nan 0.000 0.535 149 K N -0.337 120.051 120.400 -0.021 0.000 2.210 149 K HA 0.820 5.140 4.320 0.000 0.000 0.236 149 K C 0.395 176.888 176.600 -0.179 0.000 1.016 149 K CA -0.003 56.200 56.287 -0.140 0.000 0.913 149 K CB 0.242 32.584 32.500 -0.264 0.000 1.141 149 K HN 0.212 nan 8.250 nan 0.000 0.462 150 T N -1.619 112.769 114.554 -0.276 0.000 2.934 150 T HA 0.705 5.055 4.350 0.000 0.000 0.283 150 T C -0.410 174.060 174.700 -0.384 0.000 1.005 150 T CA -0.302 61.619 62.100 -0.297 0.000 1.041 150 T CB 0.265 68.836 68.868 -0.496 0.000 1.042 150 T HN 0.425 nan 8.240 nan 0.000 0.505 151 Y N 0.790 120.975 120.300 -0.193 0.000 2.686 151 Y HA 0.588 5.138 4.550 0.000 0.000 0.330 151 Y C 0.381 176.214 175.900 -0.112 0.000 1.082 151 Y CA -1.192 56.837 58.100 -0.117 0.000 1.158 151 Y CB 1.517 39.933 38.460 -0.074 0.000 1.333 151 Y HN 0.974 nan 8.280 nan 0.000 0.519 152 N N -1.475 117.291 118.700 0.110 0.000 2.380 152 N HA 0.396 5.136 4.740 0.000 0.000 0.290 152 N C -0.137 175.408 175.510 0.059 0.000 1.236 152 N CA -0.801 52.276 53.050 0.045 0.000 0.780 152 N CB 1.218 39.712 38.487 0.012 0.000 1.438 152 N HN 0.538 nan 8.380 nan 0.000 0.491 153 I N -0.992 119.601 120.570 0.039 0.000 2.479 153 I HA -0.314 3.856 4.170 0.000 0.000 0.258 153 I C 1.948 178.086 176.117 0.035 0.000 1.165 153 I CA 1.814 63.136 61.300 0.036 0.000 1.422 153 I CB -1.260 36.758 38.000 0.031 0.000 1.087 153 I HN 0.826 nan 8.210 nan 0.000 0.441 154 N N 1.131 119.853 118.700 0.036 0.000 2.362 154 N HA 0.041 4.781 4.740 0.000 0.000 0.204 154 N C 0.950 176.486 175.510 0.043 0.000 1.166 154 N CA 0.380 53.449 53.050 0.033 0.000 0.831 154 N CB -0.415 38.087 38.487 0.025 0.000 1.008 154 N HN 0.577 nan 8.380 nan 0.000 0.472 155 E N -0.937 119.297 120.200 0.057 0.000 2.945 155 E HA 0.254 4.604 4.350 0.000 0.000 0.196 155 E C 0.840 177.454 176.600 0.022 0.000 0.965 155 E CA -0.214 56.230 56.400 0.074 0.000 1.270 155 E CB 0.288 30.093 29.700 0.174 0.000 1.045 155 E HN 0.331 nan 8.360 nan 0.000 0.474 156 L N 1.039 122.263 121.223 0.003 0.000 1.978 156 L HA -0.287 4.053 4.340 0.000 0.000 0.218 156 L C 1.968 178.803 176.870 -0.059 0.000 1.075 156 L CA 1.835 56.655 54.840 -0.033 0.000 0.767 156 L CB -0.457 41.603 42.059 0.001 0.000 0.890 156 L HN 0.344 nan 8.230 nan 0.000 0.434 157 N N -0.926 117.758 118.700 -0.027 0.000 2.430 157 N HA -0.179 4.561 4.740 0.000 0.000 0.186 157 N C 1.486 176.965 175.510 -0.050 0.000 1.032 157 N CA 0.567 53.599 53.050 -0.031 0.000 0.893 157 N CB 0.113 38.594 38.487 -0.010 0.000 0.957 157 N HN 0.406 nan 8.380 nan 0.000 0.442 158 E N 1.084 121.253 120.200 -0.052 0.000 2.051 158 E HA 0.018 4.368 4.350 0.000 0.000 0.189 158 E C 0.835 177.336 176.600 -0.166 0.000 0.979 158 E CA 0.208 56.584 56.400 -0.041 0.000 0.803 158 E CB -0.115 29.626 29.700 0.069 0.000 0.761 158 E HN 0.361 nan 8.360 nan 0.000 0.451 159 I N 5.260 125.594 120.570 -0.393 0.000 2.919 159 I HA -0.077 4.093 4.170 0.000 0.000 0.299 159 I C -1.767 174.153 176.117 -0.328 0.000 1.221 159 I CA -0.735 60.180 61.300 -0.642 0.000 1.424 159 I CB -0.222 37.397 38.000 -0.635 0.000 1.358 159 I HN -0.062 nan 8.210 nan 0.000 0.551 160 P HA 0.203 nan 4.420 nan 0.000 0.274 160 P C -1.183 175.988 177.300 -0.215 0.000 1.237 160 P CA -0.530 62.465 63.100 -0.175 0.000 0.793 160 P CB 0.845 32.485 31.700 -0.099 0.000 0.977 161 K N 2.207 122.447 120.400 -0.267 0.000 2.206 161 K HA 0.311 4.631 4.320 0.000 0.000 0.264 161 K C -1.655 174.717 176.600 -0.381 0.000 0.967 161 K CA -1.726 54.291 56.287 -0.450 0.000 0.844 161 K CB 1.620 33.657 32.500 -0.772 0.000 1.099 161 K HN 0.324 nan 8.250 nan 0.000 0.441 162 P HA -0.078 nan 4.420 nan 0.000 0.245 162 P C -0.978 176.326 177.300 0.007 0.000 1.212 162 P CA 0.617 63.652 63.100 -0.109 0.000 0.774 162 P CB -0.010 31.649 31.700 -0.069 0.000 0.999 163 Y N -2.940 117.371 120.300 0.019 0.000 2.634 163 Y HA 0.763 5.313 4.550 0.000 0.000 0.340 163 Y C 0.884 176.855 175.900 0.118 0.000 1.058 163 Y CA -1.268 56.906 58.100 0.123 0.000 1.081 163 Y CB 0.641 39.175 38.460 0.123 0.000 1.295 163 Y HN -0.455 nan 8.280 nan 0.000 0.487 164 K N 0.729 121.356 120.400 0.378 0.000 2.448 164 K HA 0.454 4.774 4.320 0.000 0.000 0.220 164 K C 0.259 177.008 176.600 0.247 0.000 1.259 164 K CA 0.539 56.959 56.287 0.222 0.000 0.810 164 K CB 0.356 32.945 32.500 0.148 0.000 1.540 164 K HN 0.988 nan 8.250 nan 0.000 0.434 165 G N 1.549 110.475 108.800 0.210 0.000 3.102 165 G HA2 0.441 4.401 3.960 0.000 0.000 0.345 165 G HA3 0.441 4.401 3.960 0.000 0.000 0.345 165 G C -1.209 173.751 174.900 0.101 0.000 1.200 165 G CA -0.402 44.771 45.100 0.122 0.000 1.163 165 G HN 0.066 nan 8.290 nan 0.000 0.465 166 V N 2.435 122.405 119.914 0.095 0.000 2.408 166 V HA 0.338 4.458 4.120 0.000 0.000 0.267 166 V C 0.253 176.301 176.094 -0.076 0.000 1.047 166 V CA -0.213 62.089 62.300 0.003 0.000 0.937 166 V CB 0.700 32.443 31.823 -0.134 0.000 0.999 166 V HN 0.523 nan 8.190 nan 0.000 0.472 167 K N 3.427 123.752 120.400 -0.125 0.000 2.316 167 K HA 0.785 5.105 4.320 0.000 0.000 0.251 167 K C -1.230 175.328 176.600 -0.071 0.000 0.934 167 K CA -0.662 55.485 56.287 -0.233 0.000 0.802 167 K CB 2.804 34.849 32.500 -0.758 0.000 1.171 167 K HN 0.441 nan 8.250 nan 0.000 0.426 168 V N 4.009 123.939 119.914 0.026 0.000 2.960 168 V HA 0.785 4.905 4.120 0.000 0.000 0.315 168 V C -1.744 174.522 176.094 0.287 0.000 1.087 168 V CA -0.562 61.654 62.300 -0.141 0.000 0.982 168 V CB 1.410 32.876 31.823 -0.596 0.000 1.039 168 V HN 0.722 nan 8.190 nan 0.000 0.437 169 F N 3.905 123.809 119.950 -0.078 0.000 2.668 169 F HA 0.760 5.287 4.527 0.000 0.000 0.309 169 F C -1.885 173.774 175.800 -0.234 0.000 1.117 169 F CA -1.140 56.812 58.000 -0.079 0.000 0.951 169 F CB 1.604 40.541 39.000 -0.104 0.000 1.323 169 F HN 0.552 nan 8.300 nan 0.000 0.451 170 L N 2.711 123.915 121.223 -0.030 0.000 2.365 170 L HA 0.768 5.108 4.340 0.000 0.000 0.273 170 L C -1.386 175.467 176.870 -0.029 0.000 1.000 170 L CA -0.517 54.207 54.840 -0.194 0.000 0.819 170 L CB 1.865 43.718 42.059 -0.342 0.000 1.284 170 L HN 0.946 nan 8.230 nan 0.000 0.418 171 Q N 2.352 122.132 119.800 -0.034 0.000 2.594 171 Q HA 0.269 4.609 4.340 0.000 0.000 0.278 171 Q C -1.878 174.111 176.000 -0.019 0.000 0.961 171 Q CA -0.594 55.188 55.803 -0.035 0.000 0.844 171 Q CB 1.908 30.710 28.738 0.108 0.000 1.475 171 Q HN 0.581 nan 8.270 nan 0.000 0.389 172 D N 2.273 122.627 120.400 -0.076 0.000 2.455 172 D HA 0.002 4.642 4.640 0.000 0.000 0.241 172 D C 0.548 176.777 176.300 -0.118 0.000 1.138 172 D CA 0.142 54.152 54.000 0.017 0.000 0.877 172 D CB 1.123 41.815 40.800 -0.180 0.000 1.187 172 D HN 0.566 nan 8.370 nan 0.000 0.451 173 K N 3.332 123.748 120.400 0.027 0.000 2.032 173 K HA -0.146 4.174 4.320 0.000 0.000 0.209 173 K C 2.157 178.540 176.600 -0.360 0.000 1.048 173 K CA 1.211 57.453 56.287 -0.076 0.000 0.927 173 K CB -0.125 32.396 32.500 0.035 0.000 0.712 173 K HN 0.696 nan 8.250 nan 0.000 0.441 174 W N 0.557 121.544 121.300 -0.522 0.000 2.402 174 W HA -0.097 4.563 4.660 -0.000 0.000 0.286 174 W C 1.270 177.689 176.519 -0.167 0.000 1.221 174 W CA 0.389 57.276 57.345 -0.762 0.000 1.257 174 W CB -0.840 28.354 29.460 -0.445 0.000 1.120 174 W HN -0.146 nan 8.180 nan 0.000 0.551 175 V N 3.163 122.436 119.914 -1.068 0.000 2.515 175 V HA -0.272 3.848 4.120 0.000 0.000 0.250 175 V C 2.289 178.187 176.094 -0.326 0.000 1.058 175 V CA 2.240 63.978 62.300 -0.936 0.000 1.064 175 V CB -0.639 30.582 31.823 -1.002 0.000 0.675 175 V HN 0.365 nan 8.190 nan 0.000 0.461 176 I N -1.939 118.527 120.570 -0.174 0.000 4.018 176 I HA 0.530 4.700 4.170 0.000 0.000 0.337 176 I C 0.961 177.157 176.117 0.131 0.000 1.327 176 I CA -0.281 61.020 61.300 0.003 0.000 1.100 176 I CB -0.129 37.989 38.000 0.197 0.000 1.025 176 I HN 0.049 nan 8.210 nan 0.000 0.396 177 A N 1.747 124.651 122.820 0.140 0.000 2.462 177 A HA 0.631 4.951 4.320 0.000 0.000 0.243 177 A C 0.637 178.508 177.584 0.478 0.000 1.076 177 A CA 0.424 52.653 52.037 0.320 0.000 0.773 177 A CB -0.029 19.149 19.000 0.298 0.000 1.010 177 A HN 0.507 nan 8.150 nan 0.000 0.493 178 G N -0.291 108.807 108.800 0.497 0.000 2.795 178 G HA2 0.489 4.449 3.960 0.000 0.000 0.267 178 G HA3 0.489 4.449 3.960 0.000 0.000 0.267 178 G C 0.034 175.289 174.900 0.591 0.000 1.362 178 G CA 0.353 45.682 45.100 0.381 0.000 1.048 178 G HN 0.741 nan 8.290 nan 0.000 0.547 179 D N -1.480 119.072 120.400 0.254 0.000 2.431 179 D HA 0.113 4.753 4.640 0.000 0.000 0.213 179 D C 0.242 176.746 176.300 0.340 0.000 1.130 179 D CA -0.067 53.966 54.000 0.054 0.000 0.834 179 D CB 0.005 40.574 40.800 -0.385 0.000 0.985 179 D HN 0.185 nan 8.370 nan 0.000 0.504 180 L N 0.925 122.438 121.223 0.484 0.000 2.346 180 L HA 0.687 5.027 4.340 0.000 0.000 0.276 180 L C 0.367 177.577 176.870 0.567 0.000 1.006 180 L CA -1.434 53.676 54.840 0.449 0.000 0.817 180 L CB 1.988 44.213 42.059 0.277 0.000 1.272 180 L HN -0.126 nan 8.230 nan 0.000 0.421 181 A N 1.419 124.552 122.820 0.523 0.000 2.511 181 A HA 0.414 4.734 4.320 0.000 0.000 0.242 181 A C 1.159 178.891 177.584 0.246 0.000 1.069 181 A CA 0.372 52.642 52.037 0.389 0.000 0.763 181 A CB 0.375 19.636 19.000 0.434 0.000 1.001 181 A HN 0.983 nan 8.150 nan 0.000 0.498 182 G N 0.590 109.483 108.800 0.155 0.000 2.838 182 G HA2 0.368 4.328 3.960 0.000 0.000 0.210 182 G HA3 0.368 4.328 3.960 0.000 0.000 0.210 182 G C 0.465 175.429 174.900 0.107 0.000 1.153 182 G CA 0.833 46.005 45.100 0.119 0.000 0.778 182 G HN 0.698 nan 8.290 nan 0.000 0.539 183 S N -2.357 113.417 115.700 0.123 0.000 2.556 183 S HA 0.583 5.053 4.470 0.000 0.000 0.271 183 S C 0.872 175.549 174.600 0.128 0.000 1.135 183 S CA -0.077 58.181 58.200 0.096 0.000 0.858 183 S CB 1.763 64.991 63.200 0.047 0.000 1.114 183 S HN 0.189 nan 8.310 nan 0.000 0.468 184 G N 2.185 111.044 108.800 0.098 0.000 2.664 184 G HA2 -0.016 3.944 3.960 0.000 0.000 0.216 184 G HA3 -0.016 3.944 3.960 0.000 0.000 0.216 184 G C 1.065 176.008 174.900 0.071 0.000 1.243 184 G CA 0.569 45.733 45.100 0.107 0.000 0.859 184 G HN 0.692 nan 8.290 nan 0.000 0.574 185 N N 1.262 119.985 118.700 0.039 0.000 2.244 185 N HA -0.092 4.648 4.740 0.000 0.000 0.183 185 N C 1.752 177.249 175.510 -0.022 0.000 1.016 185 N CA 2.062 55.120 53.050 0.013 0.000 0.866 185 N CB -1.234 37.258 38.487 0.010 0.000 0.980 185 N HN 0.366 nan 8.380 nan 0.000 0.430 186 T N -3.098 111.441 114.554 -0.026 0.000 3.272 186 T HA 0.032 4.382 4.350 0.000 0.000 0.250 186 T C 0.506 175.119 174.700 -0.146 0.000 1.082 186 T CA 0.237 62.296 62.100 -0.068 0.000 0.968 186 T CB -1.533 67.312 68.868 -0.038 0.000 1.015 186 T HN 0.459 nan 8.240 nan 0.000 0.563 187 T N 0.456 114.914 114.554 -0.160 0.000 3.397 187 T HA -0.267 4.083 4.350 0.000 0.000 0.401 187 T C -0.086 174.313 174.700 -0.502 0.000 0.769 187 T CA 0.474 62.345 62.100 -0.382 0.000 1.981 187 T CB -2.438 65.995 68.868 -0.724 0.000 1.714 187 T HN 0.705 nan 8.240 nan 0.000 0.632 188 N N 0.202 118.824 118.700 -0.130 0.000 2.509 188 N HA 0.458 5.198 4.740 0.000 0.000 0.287 188 N C 0.557 176.053 175.510 -0.023 0.000 1.121 188 N CA -0.834 52.163 53.050 -0.090 0.000 0.977 188 N CB 0.778 39.246 38.487 -0.032 0.000 1.167 188 N HN 0.450 nan 8.380 nan 0.000 0.476 189 I N 0.842 121.294 120.570 -0.197 0.000 2.634 189 I HA 0.120 4.290 4.170 0.000 0.000 0.284 189 I C 1.161 177.135 176.117 -0.239 0.000 1.124 189 I CA -0.143 60.795 61.300 -0.603 0.000 1.417 189 I CB 0.796 38.367 38.000 -0.715 0.000 1.396 189 I HN 0.440 nan 8.210 nan 0.000 0.571 190 G N 3.619 112.328 108.800 -0.152 0.000 2.416 190 G HA2 0.507 4.467 3.960 0.000 0.000 0.329 190 G HA3 0.507 4.467 3.960 0.000 0.000 0.329 190 G C -0.246 174.782 174.900 0.213 0.000 1.173 190 G CA -0.441 44.727 45.100 0.114 0.000 0.929 190 G HN 0.696 nan 8.290 nan 0.000 0.475 191 S N 1.265 117.134 115.700 0.282 0.000 2.632 191 S HA 0.584 5.054 4.470 0.000 0.000 0.267 191 S C 0.833 175.630 174.600 0.328 0.000 1.193 191 S CA -0.685 57.731 58.200 0.361 0.000 1.003 191 S CB 0.462 64.003 63.200 0.568 0.000 1.073 191 S HN 0.920 nan 8.310 nan 0.000 0.553 192 I N -1.177 119.555 120.570 0.270 0.000 2.823 192 I HA 0.396 4.566 4.170 0.000 0.000 0.290 192 I C -0.034 176.206 176.117 0.206 0.000 1.091 192 I CA -0.531 60.838 61.300 0.115 0.000 1.365 192 I CB 0.145 38.077 38.000 -0.112 0.000 1.427 192 I HN 0.712 nan 8.210 nan 0.000 0.583 193 H N 3.802 122.876 119.070 0.007 0.000 2.661 193 H HA 0.807 5.363 4.556 0.000 0.000 0.290 193 H C -0.789 174.474 175.328 -0.110 0.000 1.082 193 H CA -0.182 55.875 56.048 0.014 0.000 1.234 193 H CB 0.492 30.261 29.762 0.010 0.000 1.387 193 H HN 0.921 nan 8.280 nan 0.000 0.476 194 A N 4.075 126.753 122.820 -0.236 0.000 2.524 194 A HA 0.399 4.719 4.320 0.000 0.000 0.303 194 A C -1.063 176.360 177.584 -0.268 0.000 1.195 194 A CA -0.849 50.931 52.037 -0.428 0.000 0.651 194 A CB 0.925 19.663 19.000 -0.437 0.000 1.323 194 A HN 0.701 nan 8.150 nan 0.000 0.479 195 H N -0.485 118.552 119.070 -0.055 0.000 2.607 195 H HA 0.199 4.755 4.556 0.000 0.000 0.367 195 H C 0.875 176.341 175.328 0.230 0.000 1.181 195 H CA 0.859 56.954 56.048 0.078 0.000 1.402 195 H CB 0.483 30.255 29.762 0.016 0.000 1.474 195 H HN 0.773 nan 8.280 nan 0.000 0.596 196 Y N 2.619 123.105 120.300 0.310 0.000 2.069 196 Y HA -0.375 4.175 4.550 0.000 0.000 0.278 196 Y C 2.491 178.488 175.900 0.162 0.000 1.175 196 Y CA 3.327 61.593 58.100 0.277 0.000 1.134 196 Y CB -0.558 38.001 38.460 0.164 0.000 0.965 196 Y HN 0.723 nan 8.280 nan 0.000 0.498 197 K N 0.527 120.945 120.400 0.029 0.000 2.077 197 K HA -0.274 4.046 4.320 0.000 0.000 0.213 197 K C 1.726 178.199 176.600 -0.211 0.000 1.051 197 K CA 2.256 58.467 56.287 -0.127 0.000 0.929 197 K CB -1.577 30.926 32.500 0.005 0.000 0.715 197 K HN 0.696 nan 8.250 nan 0.000 0.451 198 D N -0.642 119.657 120.400 -0.170 0.000 2.149 198 D HA -0.105 4.535 4.640 0.000 0.000 0.198 198 D C 1.846 177.882 176.300 -0.440 0.000 0.990 198 D CA 1.358 55.181 54.000 -0.295 0.000 0.839 198 D CB -0.318 40.271 40.800 -0.351 0.000 0.948 198 D HN 0.562 nan 8.370 nan 0.000 0.460 199 F N 0.887 120.560 119.950 -0.462 0.000 2.113 199 F HA -0.152 4.375 4.527 0.000 0.000 0.297 199 F C 2.600 177.965 175.800 -0.725 0.000 1.103 199 F CA 0.468 58.039 58.000 -0.715 0.000 1.248 199 F CB -0.704 37.513 39.000 -1.305 0.000 0.999 199 F HN -0.190 nan 8.300 nan 0.000 0.475 200 V N 0.338 119.927 119.914 -0.541 0.000 2.233 200 V HA -0.306 3.814 4.120 0.000 0.000 0.247 200 V C 1.891 177.847 176.094 -0.231 0.000 1.050 200 V CA 2.190 64.276 62.300 -0.357 0.000 1.010 200 V CB -0.790 30.831 31.823 -0.337 0.000 0.637 200 V HN 0.330 nan 8.190 nan 0.000 0.444 201 E N 0.576 120.645 120.200 -0.219 0.000 2.510 201 E HA 0.068 4.418 4.350 0.000 0.000 0.202 201 E C 1.381 177.873 176.600 -0.180 0.000 1.072 201 E CA 0.511 56.812 56.400 -0.164 0.000 0.883 201 E CB -0.417 29.198 29.700 -0.142 0.000 0.818 201 E HN 0.700 nan 8.360 nan 0.000 0.548 202 G N 2.506 111.167 108.800 -0.232 0.000 2.372 202 G HA2 -0.327 3.633 3.960 0.000 0.000 0.297 202 G HA3 -0.327 3.633 3.960 0.000 0.000 0.297 202 G C -0.107 174.658 174.900 -0.226 0.000 1.005 202 G CA 0.342 45.297 45.100 -0.243 0.000 1.173 202 G HN 0.230 nan 8.290 nan 0.000 0.511 203 K N 0.926 121.176 120.400 -0.250 0.000 3.165 203 K HA 0.381 4.701 4.320 0.000 0.000 0.259 203 K C 1.711 178.188 176.600 -0.204 0.000 1.282 203 K CA 0.085 56.252 56.287 -0.200 0.000 1.259 203 K CB 0.383 32.768 32.500 -0.192 0.000 1.546 203 K HN 0.485 nan 8.250 nan 0.000 0.384 204 G N 0.740 109.431 108.800 -0.182 0.000 2.529 204 G HA2 0.063 4.023 3.960 0.000 0.000 0.277 204 G HA3 0.063 4.023 3.960 0.000 0.000 0.277 204 G C 0.882 175.726 174.900 -0.094 0.000 1.383 204 G CA -0.458 44.564 45.100 -0.130 0.000 1.050 204 G HN 0.499 nan 8.290 nan 0.000 0.526 205 I N -4.063 116.446 120.570 -0.101 0.000 4.181 205 I HA 0.464 4.634 4.170 0.000 0.000 0.331 205 I C -0.435 175.548 176.117 -0.224 0.000 1.312 205 I CA -0.387 60.786 61.300 -0.212 0.000 1.146 205 I CB 0.307 38.081 38.000 -0.376 0.000 1.074 205 I HN 0.010 nan 8.210 nan 0.000 0.402 206 F N 2.535 122.579 119.950 0.157 0.000 2.404 206 F HA 0.369 4.896 4.527 0.000 0.000 0.339 206 F C 1.230 177.247 175.800 0.362 0.000 1.105 206 F CA -0.445 57.715 58.000 0.267 0.000 1.087 206 F CB 0.943 40.201 39.000 0.429 0.000 1.143 206 F HN -0.122 nan 8.300 nan 0.000 0.491 207 D N 0.355 121.036 120.400 0.469 0.000 2.123 207 D HA -0.052 4.588 4.640 0.000 0.000 0.200 207 D C 0.865 177.368 176.300 0.339 0.000 0.976 207 D CA 1.235 55.448 54.000 0.354 0.000 0.831 207 D CB 0.225 41.145 40.800 0.200 0.000 0.974 207 D HN 0.477 nan 8.370 nan 0.000 0.469 208 S N -1.301 114.451 115.700 0.085 0.000 2.740 208 S HA 0.309 4.780 4.470 0.000 0.000 0.300 208 S C 0.794 174.901 174.600 -0.822 0.000 1.147 208 S CA -0.730 57.154 58.200 -0.526 0.000 0.871 208 S CB 2.435 65.469 63.200 -0.276 0.000 1.173 208 S HN -0.021 nan 8.310 nan 0.000 0.510 209 E N 0.299 119.736 120.200 -1.271 0.000 2.152 209 E HA -0.147 4.203 4.350 0.000 0.000 0.192 209 E C 0.696 177.199 176.600 -0.162 0.000 0.983 209 E CA 1.495 57.408 56.400 -0.811 0.000 0.818 209 E CB -0.307 28.905 29.700 -0.814 0.000 0.758 209 E HN 0.628 nan 8.360 nan 0.000 0.467 210 D N 0.683 120.987 120.400 -0.160 0.000 2.117 210 D HA -0.175 4.465 4.640 0.000 0.000 0.197 210 D C 1.676 177.965 176.300 -0.019 0.000 0.987 210 D CA 1.042 55.014 54.000 -0.047 0.000 0.829 210 D CB -0.186 40.591 40.800 -0.038 0.000 0.961 210 D HN 0.344 nan 8.370 nan 0.000 0.460 211 E N -0.690 119.512 120.200 0.003 0.000 2.058 211 E HA -0.196 4.154 4.350 0.000 0.000 0.194 211 E C 1.946 178.455 176.600 -0.151 0.000 0.997 211 E CA 0.623 57.076 56.400 0.088 0.000 0.801 211 E CB -0.155 29.716 29.700 0.286 0.000 0.746 211 E HN 0.224 nan 8.360 nan 0.000 0.450 212 F N 1.313 120.942 119.950 -0.536 0.000 2.046 212 F HA -0.224 4.303 4.527 0.000 0.000 0.297 212 F C 1.863 177.541 175.800 -0.203 0.000 1.123 212 F CA 1.593 59.078 58.000 -0.858 0.000 1.199 212 F CB -0.561 38.270 39.000 -0.281 0.000 0.972 212 F HN -0.015 nan 8.300 nan 0.000 0.474 213 L N 0.168 121.168 121.223 -0.371 0.000 2.017 213 L HA -0.225 4.115 4.340 0.000 0.000 0.208 213 L C 2.318 179.072 176.870 -0.194 0.000 1.073 213 L CA 1.940 56.560 54.840 -0.365 0.000 0.745 213 L CB -0.981 41.040 42.059 -0.062 0.000 0.894 213 L HN 0.218 nan 8.230 nan 0.000 0.432 214 D N -0.892 119.451 120.400 -0.095 0.000 2.123 214 D HA -0.293 4.347 4.640 0.000 0.000 0.196 214 D C 2.062 178.334 176.300 -0.046 0.000 0.992 214 D CA 1.404 55.379 54.000 -0.042 0.000 0.833 214 D CB -0.085 40.721 40.800 0.009 0.000 0.954 214 D HN 0.320 nan 8.370 nan 0.000 0.455 215 Y N -0.738 119.463 120.300 -0.165 0.000 2.133 215 Y HA -0.105 4.445 4.550 0.000 0.000 0.287 215 Y C 1.492 177.214 175.900 -0.296 0.000 1.134 215 Y CA 1.621 59.609 58.100 -0.188 0.000 1.133 215 Y CB -0.463 37.942 38.460 -0.091 0.000 0.987 215 Y HN 0.052 nan 8.280 nan 0.000 0.502 216 W N 0.535 121.743 121.300 -0.152 0.000 2.961 216 W HA 0.093 4.753 4.660 -0.000 0.000 0.240 216 W C 1.965 178.328 176.519 -0.260 0.000 1.305 216 W CA 0.327 57.498 57.345 -0.291 0.000 1.465 216 W CB 0.044 29.270 29.460 -0.391 0.000 1.135 216 W HN -0.045 nan 8.180 nan 0.000 0.688 217 R N -0.426 120.036 120.500 -0.064 0.000 2.265 217 R HA 0.083 4.423 4.340 0.000 0.000 0.194 217 R C 1.108 177.371 176.300 -0.061 0.000 0.931 217 R CA 0.473 56.543 56.100 -0.050 0.000 1.032 217 R CB 0.009 30.266 30.300 -0.071 0.000 0.980 217 R HN 0.133 nan 8.270 nan 0.000 0.497 218 N N -0.289 118.328 118.700 -0.137 0.000 2.187 218 N HA -0.027 4.714 4.740 0.000 0.000 0.212 218 N C -0.699 174.667 175.510 -0.240 0.000 1.152 218 N CA -0.047 52.906 53.050 -0.162 0.000 0.872 218 N CB 0.626 39.008 38.487 -0.176 0.000 1.025 218 N HN 0.096 nan 8.380 nan 0.000 0.514 219 Y N 2.334 122.380 120.300 -0.422 0.000 2.411 219 Y HA 0.043 4.593 4.550 0.000 0.000 0.333 219 Y C 0.504 176.249 175.900 -0.259 0.000 1.186 219 Y CA 0.530 58.308 58.100 -0.536 0.000 1.381 219 Y CB 0.605 38.589 38.460 -0.793 0.000 1.273 219 Y HN -0.023 nan 8.280 nan 0.000 0.546 220 E N 0.000 119.820 120.200 -0.633 0.000 2.725 220 E HA 0.000 4.350 4.350 0.000 0.000 0.291 220 E CA 0.000 56.247 56.400 -0.254 0.000 0.976 220 E CB 0.000 29.568 29.700 -0.219 0.000 0.812 220 E HN 0.000 nan 8.360 nan 0.000 0.440