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 1eop_1_A DATA FIRST_RESID 2 DATA SEQUENCE SLRSDLINAL YDEXXXXXVC 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 FLDYWRNYER TSQLRNDKYN NISEYRNWIY RGR 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 0.000 174.618 174.600 0.029 0.000 1.055 2 S CA 0.000 58.279 58.200 0.133 0.000 1.107 2 S CB 0.000 63.245 63.200 0.074 0.000 0.593 3 L N 1.369 122.543 121.223 -0.081 0.000 2.017 3 L HA 0.155 4.495 4.340 -0.001 0.000 0.208 3 L C 2.648 179.392 176.870 -0.211 0.000 1.073 3 L CA 2.161 56.728 54.840 -0.454 0.000 0.745 3 L CB -0.593 41.361 42.059 -0.174 0.000 0.894 3 L HN 0.846 nan 8.230 nan 0.000 0.432 4 R N -0.442 120.000 120.500 -0.096 0.000 2.070 4 R HA -0.182 4.158 4.340 -0.001 0.000 0.233 4 R C 2.513 178.673 176.300 -0.233 0.000 1.137 4 R CA 1.894 57.806 56.100 -0.312 0.000 0.945 4 R CB -0.471 29.532 30.300 -0.496 0.000 0.845 4 R HN 0.695 nan 8.270 nan 0.000 0.430 5 S N -0.111 115.506 115.700 -0.139 0.000 2.400 5 S HA -0.186 4.284 4.470 -0.001 0.000 0.232 5 S C 1.414 175.975 174.600 -0.064 0.000 1.025 5 S CA 1.856 60.000 58.200 -0.094 0.000 0.993 5 S CB -0.344 62.829 63.200 -0.044 0.000 0.808 5 S HN 0.397 nan 8.310 nan 0.000 0.478 6 D N 0.960 121.328 120.400 -0.053 0.000 2.091 6 D HA 0.059 4.698 4.640 -0.001 0.000 0.199 6 D C 1.883 178.161 176.300 -0.036 0.000 0.980 6 D CA 0.945 54.939 54.000 -0.010 0.000 0.831 6 D CB -0.296 40.530 40.800 0.042 0.000 0.987 6 D HN 0.250 nan 8.370 nan 0.000 0.460 7 L N 0.779 121.951 121.223 -0.085 0.000 1.956 7 L HA -0.128 4.212 4.340 -0.001 0.000 0.216 7 L C 2.136 178.975 176.870 -0.052 0.000 1.073 7 L CA 1.492 56.288 54.840 -0.073 0.000 0.762 7 L CB -0.636 41.378 42.059 -0.076 0.000 0.889 7 L HN 0.194 nan 8.230 nan 0.000 0.433 8 I N -0.915 119.607 120.570 -0.080 0.000 2.423 8 I HA -0.337 3.833 4.170 -0.001 0.000 0.254 8 I C 1.990 178.180 176.117 0.120 0.000 1.151 8 I CA 1.675 62.983 61.300 0.012 0.000 1.421 8 I CB -0.199 37.785 38.000 -0.028 0.000 1.079 8 I HN 0.438 nan 8.210 nan 0.000 0.431 9 N N 0.531 119.249 118.700 0.031 0.000 2.270 9 N HA -0.026 4.713 4.740 -0.001 0.000 0.181 9 N C 1.754 177.315 175.510 0.085 0.000 1.016 9 N CA 1.227 54.300 53.050 0.039 0.000 0.870 9 N CB -0.086 38.399 38.487 -0.003 0.000 0.979 9 N HN 0.500 nan 8.380 nan 0.000 0.431 10 A N 0.123 122.979 122.820 0.059 0.000 1.898 10 A HA 0.050 4.370 4.320 -0.001 0.000 0.214 10 A C 2.046 179.673 177.584 0.072 0.000 1.183 10 A CA 0.604 52.673 52.037 0.052 0.000 0.622 10 A CB -0.541 18.468 19.000 0.014 0.000 0.824 10 A HN 0.217 nan 8.150 nan 0.000 0.444 11 L N -2.017 119.243 121.223 0.062 0.000 2.012 11 L HA -0.233 4.106 4.340 -0.001 0.000 0.210 11 L C 2.579 179.487 176.870 0.063 0.000 1.073 11 L CA 1.687 56.552 54.840 0.041 0.000 0.748 11 L CB -0.837 41.186 42.059 -0.061 0.000 0.891 11 L HN 0.431 nan 8.230 nan 0.000 0.431 12 Y N 0.463 120.772 120.300 0.015 0.000 2.070 12 Y HA -0.339 4.210 4.550 -0.001 0.000 0.280 12 Y C 2.494 178.431 175.900 0.061 0.000 1.148 12 Y CA 2.051 60.170 58.100 0.033 0.000 1.125 12 Y CB -0.411 38.060 38.460 0.019 0.000 0.975 12 Y HN 0.191 nan 8.280 nan 0.000 0.492 13 D N -0.279 120.255 120.400 0.223 0.000 2.271 13 D HA -0.111 4.529 4.640 -0.001 0.000 0.207 13 D C 0.276 176.667 176.300 0.151 0.000 0.983 13 D CA 1.075 55.168 54.000 0.155 0.000 0.878 13 D CB 0.065 40.932 40.800 0.111 0.000 0.920 13 D HN 0.461 nan 8.370 nan 0.000 0.479 21 C N 0.708 120.006 119.300 -0.004 0.000 3.188 21 C HA 0.840 5.300 4.460 -0.001 0.000 0.315 21 C C 1.109 176.065 174.990 -0.058 0.000 1.285 21 C CA 0.222 59.201 59.018 -0.065 0.000 1.729 21 C CB -0.154 27.512 27.740 -0.123 0.000 2.257 21 C HN 1.570 nan 8.230 nan 0.000 0.645 22 G N 1.264 110.051 108.800 -0.020 0.000 2.323 22 G HA2 0.431 4.391 3.960 -0.001 0.000 0.291 22 G HA3 0.431 4.391 3.960 -0.001 0.000 0.291 22 G C -1.591 173.331 174.900 0.035 0.000 1.278 22 G CA -0.278 44.826 45.100 0.007 0.000 0.860 22 G HN 0.739 nan 8.290 nan 0.000 0.504 23 I N -1.074 119.547 120.570 0.085 0.000 2.437 23 I HA 0.854 5.024 4.170 -0.001 0.000 0.298 23 I C -0.383 175.843 176.117 0.183 0.000 0.984 23 I CA -1.013 60.351 61.300 0.107 0.000 1.214 23 I CB 1.858 39.907 38.000 0.081 0.000 1.365 23 I HN 0.614 nan 8.210 nan 0.000 0.469 24 I N 4.725 125.374 120.570 0.132 0.000 2.603 24 I HA 0.524 4.693 4.170 -0.001 0.000 0.300 24 I C 0.004 176.206 176.117 0.143 0.000 1.017 24 I CA -0.301 61.074 61.300 0.125 0.000 1.098 24 I CB 2.103 40.141 38.000 0.063 0.000 1.279 24 I HN 0.961 nan 8.210 nan 0.000 0.437 25 S N 4.851 120.646 115.700 0.157 0.000 2.718 25 S HA 0.605 5.074 4.470 -0.001 0.000 0.300 25 S C 0.803 175.449 174.600 0.077 0.000 1.117 25 S CA -0.202 58.083 58.200 0.141 0.000 1.002 25 S CB 1.665 64.998 63.200 0.221 0.000 1.092 25 S HN 0.789 nan 8.310 nan 0.000 0.542 26 A N 0.572 123.427 122.820 0.058 0.000 1.972 26 A HA 0.086 4.405 4.320 -0.001 0.000 0.219 26 A C 2.241 179.843 177.584 0.031 0.000 1.169 26 A CA 1.901 53.960 52.037 0.037 0.000 0.635 26 A CB -1.829 17.188 19.000 0.029 0.000 0.810 26 A HN 1.144 nan 8.150 nan 0.000 0.446 27 E N -1.904 118.318 120.200 0.036 0.000 2.150 27 E HA 0.233 4.582 4.350 -0.001 0.000 0.193 27 E C 1.811 178.419 176.600 0.013 0.000 0.985 27 E CA 1.861 58.276 56.400 0.024 0.000 0.814 27 E CB -0.821 28.895 29.700 0.028 0.000 0.752 27 E HN 1.741 nan 8.360 nan 0.000 0.466 28 G N -2.487 106.321 108.800 0.014 0.000 2.738 28 G HA2 0.263 4.223 3.960 -0.001 0.000 0.195 28 G HA3 0.263 4.223 3.960 -0.001 0.000 0.195 28 G C 0.861 175.743 174.900 -0.031 0.000 1.001 28 G CA 0.632 45.730 45.100 -0.003 0.000 0.759 28 G HN 1.148 nan 8.290 nan 0.000 0.494 29 K N 0.719 121.083 120.400 -0.060 0.000 2.326 29 K HA 0.737 5.056 4.320 -0.001 0.000 0.275 29 K C -0.023 176.447 176.600 -0.217 0.000 1.018 29 K CA 0.394 56.561 56.287 -0.200 0.000 0.962 29 K CB 0.311 32.614 32.500 -0.329 0.000 0.953 29 K HN 0.621 nan 8.250 nan 0.000 0.475 30 I N 2.965 123.375 120.570 -0.268 0.000 2.411 30 I HA 0.290 4.460 4.170 -0.001 0.000 0.284 30 I C -1.135 174.883 176.117 -0.164 0.000 1.012 30 I CA -1.064 60.170 61.300 -0.110 0.000 1.119 30 I CB 1.226 39.223 38.000 -0.006 0.000 1.261 30 I HN 0.638 nan 8.210 nan 0.000 0.448 31 Y N 6.543 126.876 120.300 0.055 0.000 2.308 31 Y HA 0.443 4.992 4.550 -0.001 0.000 0.329 31 Y C -2.208 173.718 175.900 0.043 0.000 1.111 31 Y CA -2.981 55.156 58.100 0.060 0.000 1.179 31 Y CB 0.132 38.609 38.460 0.027 0.000 1.201 31 Y HN 0.363 nan 8.280 nan 0.000 0.483 32 P HA 0.116 nan 4.420 nan 0.000 0.274 32 P C -0.607 176.726 177.300 0.056 0.000 1.260 32 P CA -0.347 62.801 63.100 0.080 0.000 0.793 32 P CB 0.674 32.426 31.700 0.087 0.000 1.048 33 L N -0.021 121.203 121.223 0.001 0.000 2.379 33 L HA 0.550 4.889 4.340 -0.001 0.000 0.269 33 L C 1.225 178.083 176.870 -0.021 0.000 1.084 33 L CA -0.494 54.334 54.840 -0.019 0.000 0.802 33 L CB 0.510 42.546 42.059 -0.039 0.000 1.175 33 L HN 0.407 nan 8.230 nan 0.000 0.448 34 G N -0.338 108.443 108.800 -0.031 0.000 2.502 34 G HA2 0.341 4.300 3.960 -0.001 0.000 0.305 34 G HA3 0.341 4.300 3.960 -0.001 0.000 0.305 34 G C 0.657 175.538 174.900 -0.032 0.000 1.190 34 G CA -0.039 45.045 45.100 -0.027 0.000 0.933 34 G HN 0.718 nan 8.290 nan 0.000 0.503 35 S N -0.709 114.978 115.700 -0.022 0.000 2.524 35 S HA 0.015 4.485 4.470 -0.001 0.000 0.216 35 S C 0.692 175.284 174.600 -0.013 0.000 0.987 35 S CA 0.301 58.496 58.200 -0.008 0.000 0.909 35 S CB -0.255 62.943 63.200 -0.004 0.000 0.781 35 S HN 0.737 nan 8.310 nan 0.000 0.521 36 D N 2.422 122.804 120.400 -0.030 0.000 2.414 36 D HA 0.002 4.641 4.640 -0.001 0.000 0.242 36 D C 0.958 177.242 176.300 -0.028 0.000 1.129 36 D CA 0.487 54.467 54.000 -0.033 0.000 0.885 36 D CB 0.941 41.721 40.800 -0.033 0.000 1.198 36 D HN 0.228 nan 8.370 nan 0.000 0.437 37 T N -0.176 114.379 114.554 0.002 0.000 2.869 37 T HA -0.227 4.123 4.350 -0.001 0.000 0.270 37 T C 2.003 176.698 174.700 -0.008 0.000 1.082 37 T CA 2.085 64.208 62.100 0.038 0.000 1.123 37 T CB -0.615 68.310 68.868 0.094 0.000 0.856 37 T HN 0.672 nan 8.240 nan 0.000 0.499 38 K N 0.947 121.334 120.400 -0.021 0.000 2.283 38 K HA 0.214 4.534 4.320 -0.001 0.000 0.202 38 K C 2.409 178.968 176.600 -0.068 0.000 1.048 38 K CA 1.134 57.403 56.287 -0.030 0.000 0.948 38 K CB -1.044 31.441 32.500 -0.024 0.000 0.742 38 K HN 0.439 nan 8.250 nan 0.000 0.458 39 V N 0.575 120.432 119.914 -0.095 0.000 2.446 39 V HA -0.058 4.062 4.120 -0.001 0.000 0.244 39 V C 2.428 178.382 176.094 -0.234 0.000 1.039 39 V CA 1.130 63.350 62.300 -0.134 0.000 1.045 39 V CB -0.166 31.588 31.823 -0.115 0.000 0.681 39 V HN 0.476 nan 8.190 nan 0.000 0.459 40 L N -0.247 120.793 121.223 -0.305 0.000 2.056 40 L HA -0.121 4.218 4.340 -0.001 0.000 0.207 40 L C 2.659 179.233 176.870 -0.494 0.000 1.078 40 L CA 1.516 56.000 54.840 -0.593 0.000 0.749 40 L CB -0.588 41.028 42.059 -0.738 0.000 0.901 40 L HN 0.274 nan 8.230 nan 0.000 0.433 41 S N -0.624 114.977 115.700 -0.165 0.000 2.372 41 S HA -0.240 4.229 4.470 -0.001 0.000 0.227 41 S C 1.976 176.540 174.600 -0.061 0.000 1.044 41 S CA 2.110 60.306 58.200 -0.006 0.000 1.050 41 S CB -0.560 62.663 63.200 0.039 0.000 0.901 41 S HN 0.478 nan 8.310 nan 0.000 0.447 42 T N 1.913 116.401 114.554 -0.111 0.000 2.788 42 T HA 0.010 4.360 4.350 -0.001 0.000 0.268 42 T C 1.693 176.307 174.700 -0.144 0.000 1.044 42 T CA 0.892 62.935 62.100 -0.094 0.000 1.139 42 T CB -0.324 68.491 68.868 -0.089 0.000 0.867 42 T HN 0.157 nan 8.240 nan 0.000 0.454 43 I N 0.687 121.076 120.570 -0.302 0.000 2.252 43 I HA -0.028 4.142 4.170 -0.001 0.000 0.245 43 I C 1.747 177.658 176.117 -0.344 0.000 1.102 43 I CA 0.868 61.937 61.300 -0.385 0.000 1.385 43 I CB -0.690 36.953 38.000 -0.596 0.000 1.064 43 I HN 0.149 nan 8.210 nan 0.000 0.414 44 F N 0.167 119.947 119.950 -0.284 0.000 2.206 44 F HA -0.086 4.441 4.527 -0.001 0.000 0.298 44 F C 2.544 178.240 175.800 -0.173 0.000 1.090 44 F CA 0.879 58.617 58.000 -0.436 0.000 1.323 44 F CB -0.877 37.690 39.000 -0.723 0.000 1.028 44 F HN 0.077 nan 8.300 nan 0.000 0.492 45 E N 0.788 121.057 120.200 0.116 0.000 2.051 45 E HA -0.166 4.183 4.350 -0.001 0.000 0.192 45 E C 2.376 179.078 176.600 0.171 0.000 0.991 45 E CA 1.100 57.602 56.400 0.170 0.000 0.799 45 E CB -0.440 29.328 29.700 0.114 0.000 0.748 45 E HN 0.344 nan 8.360 nan 0.000 0.449 46 L N -0.245 121.038 121.223 0.100 0.000 2.046 46 L HA -0.169 4.170 4.340 -0.001 0.000 0.208 46 L C 2.574 179.505 176.870 0.101 0.000 1.077 46 L CA 1.111 56.004 54.840 0.088 0.000 0.747 46 L CB -0.584 41.500 42.059 0.040 0.000 0.896 46 L HN 0.105 nan 8.230 nan 0.000 0.432 47 F N 0.839 120.777 119.950 -0.020 0.000 2.161 47 F HA -0.238 4.288 4.527 -0.001 0.000 0.300 47 F C 2.483 178.298 175.800 0.025 0.000 1.089 47 F CA 1.738 59.728 58.000 -0.016 0.000 1.282 47 F CB -0.127 38.839 39.000 -0.057 0.000 1.010 47 F HN -0.044 nan 8.300 nan 0.000 0.485 48 S N 0.120 115.842 115.700 0.037 0.000 2.436 48 S HA -0.033 4.437 4.470 -0.001 0.000 0.228 48 S C 1.876 176.399 174.600 -0.128 0.000 1.014 48 S CA 0.370 58.552 58.200 -0.029 0.000 0.950 48 S CB -0.216 63.080 63.200 0.159 0.000 0.784 48 S HN 0.377 nan 8.310 nan 0.000 0.504 49 R N 1.600 122.118 120.500 0.029 0.000 2.097 49 R HA -0.105 4.234 4.340 -0.001 0.000 0.236 49 R C -0.777 175.496 176.300 -0.045 0.000 1.135 49 R CA 1.727 57.890 56.100 0.105 0.000 0.934 49 R CB -1.747 28.694 30.300 0.235 0.000 0.846 49 R HN 0.385 nan 8.270 nan 0.000 0.431 50 P HA -0.038 nan 4.420 nan 0.000 0.245 50 P C 0.988 178.209 177.300 -0.132 0.000 1.212 50 P CA 1.123 64.169 63.100 -0.089 0.000 0.774 50 P CB 0.054 31.705 31.700 -0.083 0.000 0.999 51 I N -0.752 119.703 120.570 -0.193 0.000 2.628 51 I HA -0.052 4.117 4.170 -0.001 0.000 0.255 51 I C 2.455 178.474 176.117 -0.164 0.000 1.119 51 I CA 0.589 61.782 61.300 -0.177 0.000 1.448 51 I CB -0.261 37.611 38.000 -0.212 0.000 1.133 51 I HN -0.212 nan 8.210 nan 0.000 0.438 52 I N 1.181 121.601 120.570 -0.251 0.000 2.361 52 I HA -0.290 3.879 4.170 -0.001 0.000 0.251 52 I C 2.156 178.158 176.117 -0.193 0.000 1.133 52 I CA 1.614 62.733 61.300 -0.302 0.000 1.413 52 I CB -0.435 37.175 38.000 -0.650 0.000 1.073 52 I HN 0.329 nan 8.210 nan 0.000 0.424 53 N N 0.939 119.556 118.700 -0.138 0.000 2.300 53 N HA -0.190 4.550 4.740 -0.001 0.000 0.179 53 N C 1.917 177.415 175.510 -0.020 0.000 1.016 53 N CA 0.809 53.831 53.050 -0.047 0.000 0.876 53 N CB 0.055 38.538 38.487 -0.007 0.000 0.979 53 N HN 0.160 nan 8.380 nan 0.000 0.432 54 K N 0.211 120.592 120.400 -0.031 0.000 2.062 54 K HA -0.031 4.288 4.320 -0.001 0.000 0.205 54 K C 1.488 178.105 176.600 0.028 0.000 1.051 54 K CA 0.823 57.107 56.287 -0.005 0.000 0.941 54 K CB 0.059 32.547 32.500 -0.021 0.000 0.719 54 K HN 0.140 nan 8.250 nan 0.000 0.440 55 I N 1.747 122.327 120.570 0.017 0.000 2.286 55 I HA -0.140 4.029 4.170 -0.001 0.000 0.245 55 I C 2.598 178.797 176.117 0.136 0.000 1.104 55 I CA 1.205 62.549 61.300 0.073 0.000 1.397 55 I CB -1.532 36.472 38.000 0.006 0.000 1.072 55 I HN 0.199 nan 8.210 nan 0.000 0.417 56 A N 0.739 123.597 122.820 0.063 0.000 1.883 56 A HA -0.237 4.083 4.320 -0.001 0.000 0.217 56 A C 2.250 179.964 177.584 0.217 0.000 1.186 56 A CA 1.745 53.857 52.037 0.126 0.000 0.624 56 A CB -0.698 18.328 19.000 0.042 0.000 0.822 56 A HN 0.462 nan 8.150 nan 0.000 0.444 57 E N -0.496 119.777 120.200 0.121 0.000 2.035 57 E HA -0.282 4.068 4.350 -0.001 0.000 0.204 57 E C 2.523 179.187 176.600 0.106 0.000 1.025 57 E CA 2.098 58.550 56.400 0.087 0.000 0.835 57 E CB -0.368 29.360 29.700 0.046 0.000 0.764 57 E HN 0.628 nan 8.360 nan 0.000 0.457 58 K N 1.580 122.052 120.400 0.119 0.000 2.127 58 K HA -0.218 4.102 4.320 -0.001 0.000 0.212 58 K C 1.480 178.089 176.600 0.014 0.000 1.050 58 K CA 2.179 58.513 56.287 0.078 0.000 0.929 58 K CB -1.331 31.250 32.500 0.135 0.000 0.715 58 K HN 0.417 nan 8.250 nan 0.000 0.457 59 H N -0.939 118.203 119.070 0.119 0.000 2.605 59 H HA 0.329 4.885 4.556 -0.001 0.000 0.308 59 H C 1.291 176.623 175.328 0.007 0.000 1.080 59 H CA -0.126 56.008 56.048 0.144 0.000 1.119 59 H CB -0.210 29.765 29.762 0.354 0.000 1.479 59 H HN 0.653 nan 8.280 nan 0.000 0.537 60 G N 1.091 109.914 108.800 0.039 0.000 2.337 60 G HA2 -0.334 3.625 3.960 -0.001 0.000 0.290 60 G HA3 -0.334 3.625 3.960 -0.001 0.000 0.290 60 G C -0.274 174.543 174.900 -0.138 0.000 1.003 60 G CA 0.445 45.504 45.100 -0.068 0.000 0.825 60 G HN 0.451 nan 8.290 nan 0.000 0.509 61 Y N -1.239 119.063 120.300 0.003 0.000 2.376 61 Y HA 0.658 5.207 4.550 -0.001 0.000 0.325 61 Y C 1.151 176.981 175.900 -0.116 0.000 1.199 61 Y CA -0.913 57.156 58.100 -0.052 0.000 1.206 61 Y CB 1.072 39.523 38.460 -0.015 0.000 1.229 61 Y HN 0.103 nan 8.280 nan 0.000 0.480 62 I N 2.069 122.610 120.570 -0.049 0.000 2.525 62 I HA 0.420 4.589 4.170 -0.001 0.000 0.301 62 I C -1.064 174.992 176.117 -0.101 0.000 0.992 62 I CA -0.888 60.294 61.300 -0.197 0.000 1.162 62 I CB 1.544 39.199 38.000 -0.576 0.000 1.332 62 I HN 0.176 nan 8.210 nan 0.000 0.458 63 V N 5.398 125.301 119.914 -0.018 0.000 2.487 63 V HA 0.428 4.547 4.120 -0.001 0.000 0.298 63 V C -0.324 175.839 176.094 0.114 0.000 1.028 63 V CA -0.629 61.719 62.300 0.081 0.000 0.860 63 V CB 1.742 33.628 31.823 0.106 0.000 0.991 63 V HN 0.700 nan 8.190 nan 0.000 0.427 64 E N 2.927 123.231 120.200 0.173 0.000 2.320 64 E HA 0.695 5.045 4.350 -0.001 0.000 0.264 64 E C -1.165 175.471 176.600 0.061 0.000 0.923 64 E CA -0.850 55.634 56.400 0.139 0.000 0.796 64 E CB 3.090 32.930 29.700 0.234 0.000 1.262 64 E HN 0.691 nan 8.360 nan 0.000 0.428 65 E N 0.674 120.851 120.200 -0.037 0.000 2.392 65 E HA 0.359 4.708 4.350 -0.001 0.000 0.269 65 E C -2.601 173.908 176.600 -0.153 0.000 0.924 65 E CA -2.191 54.105 56.400 -0.173 0.000 0.784 65 E CB 1.771 31.335 29.700 -0.227 0.000 1.292 65 E HN 0.156 nan 8.360 nan 0.000 0.447 66 P HA -0.001 nan 4.420 nan 0.000 0.261 66 P C 0.132 177.342 177.300 -0.150 0.000 1.203 66 P CA 0.512 63.521 63.100 -0.152 0.000 0.767 66 P CB 0.328 31.962 31.700 -0.110 0.000 0.785 67 K N 2.732 123.029 120.400 -0.171 0.000 2.296 67 K HA -0.055 4.264 4.320 -0.001 0.000 0.200 67 K C 1.008 177.505 176.600 -0.172 0.000 1.048 67 K CA 1.177 57.376 56.287 -0.146 0.000 0.966 67 K CB -0.261 32.157 32.500 -0.138 0.000 0.754 67 K HN 0.563 nan 8.250 nan 0.000 0.466 68 Q N 0.172 119.815 119.800 -0.262 0.000 2.365 68 Q HA 0.254 4.593 4.340 -0.001 0.000 0.269 68 Q C -0.845 175.051 176.000 -0.173 0.000 1.061 68 Q CA -0.572 55.054 55.803 -0.296 0.000 0.816 68 Q CB 1.960 30.337 28.738 -0.601 0.000 1.325 68 Q HN 0.536 nan 8.270 nan 0.000 0.446 69 Q N 1.016 120.786 119.800 -0.051 0.000 2.492 69 Q HA 0.047 4.386 4.340 -0.001 0.000 0.238 69 Q C -0.181 175.927 176.000 0.180 0.000 1.045 69 Q CA 0.041 55.866 55.803 0.037 0.000 0.934 69 Q CB 0.359 29.108 28.738 0.019 0.000 1.276 69 Q HN 0.592 nan 8.270 nan 0.000 0.521 70 N N 0.111 118.895 118.700 0.140 0.000 2.741 70 N HA -0.162 4.577 4.740 -0.001 0.000 0.251 70 N C -1.691 173.917 175.510 0.165 0.000 1.112 70 N CA 0.958 54.091 53.050 0.139 0.000 0.750 70 N CB -1.304 37.249 38.487 0.110 0.000 1.119 70 N HN 0.449 nan 8.380 nan 0.000 0.561 71 H N -0.860 118.230 119.070 0.033 0.000 2.489 71 H HA 0.432 4.988 4.556 -0.001 0.000 0.343 71 H C -0.450 174.912 175.328 0.056 0.000 1.086 71 H CA -0.602 55.477 56.048 0.053 0.000 1.198 71 H CB 0.708 30.468 29.762 -0.003 0.000 1.490 71 H HN 0.210 nan 8.280 nan 0.000 0.504 72 Y N 5.527 125.828 120.300 0.002 0.000 2.307 72 Y HA 0.432 4.981 4.550 -0.001 0.000 0.324 72 Y C -2.729 173.052 175.900 -0.198 0.000 1.238 72 Y CA -1.890 56.142 58.100 -0.114 0.000 1.280 72 Y CB 1.181 39.512 38.460 -0.215 0.000 1.248 72 Y HN 0.472 nan 8.280 nan 0.000 0.508 73 P HA 0.197 nan 4.420 nan 0.000 0.290 73 P C -0.670 176.357 177.300 -0.456 0.000 1.302 73 P CA -0.340 62.124 63.100 -1.060 0.000 0.893 73 P CB 1.906 32.627 31.700 -1.633 0.000 1.272 74 D N -0.504 119.715 120.400 -0.302 0.000 2.190 74 D HA -0.075 4.564 4.640 -0.001 0.000 0.200 74 D C 0.107 175.981 176.300 -0.711 0.000 0.992 74 D CA 1.911 55.676 54.000 -0.391 0.000 0.854 74 D CB -0.186 40.506 40.800 -0.181 0.000 0.936 74 D HN 0.352 nan 8.370 nan 0.000 0.462 75 F N -1.005 118.846 119.950 -0.165 0.000 2.581 75 F HA 0.296 4.822 4.527 -0.001 0.000 0.311 75 F C -0.010 175.717 175.800 -0.122 0.000 1.113 75 F CA -0.811 57.123 58.000 -0.109 0.000 0.935 75 F CB 2.247 41.198 39.000 -0.081 0.000 1.232 75 F HN -0.521 nan 8.300 nan 0.000 0.445 76 T N 4.226 118.881 114.554 0.168 0.000 2.792 76 T HA 0.702 5.051 4.350 -0.001 0.000 0.280 76 T C -1.024 173.836 174.700 0.267 0.000 0.990 76 T CA -0.452 61.806 62.100 0.263 0.000 0.960 76 T CB 1.143 70.274 68.868 0.439 0.000 0.939 76 T HN 0.199 nan 8.240 nan 0.000 0.439 77 L N 4.235 125.570 121.223 0.187 0.000 2.354 77 L HA 0.786 5.125 4.340 -0.001 0.000 0.269 77 L C -1.030 176.030 176.870 0.316 0.000 1.005 77 L CA -0.732 54.182 54.840 0.123 0.000 0.819 77 L CB 1.395 43.340 42.059 -0.190 0.000 1.311 77 L HN 0.788 nan 8.230 nan 0.000 0.423 78 Y N -0.419 120.008 120.300 0.211 0.000 2.583 78 Y HA 0.532 5.081 4.550 -0.001 0.000 0.330 78 Y C -1.311 174.705 175.900 0.192 0.000 1.185 78 Y CA -1.492 56.743 58.100 0.224 0.000 1.107 78 Y CB 0.827 39.274 38.460 -0.022 0.000 1.344 78 Y HN 0.408 nan 8.280 nan 0.000 0.463 79 K N 3.744 124.202 120.400 0.098 0.000 2.118 79 K HA 0.368 4.687 4.320 -0.001 0.000 0.264 79 K C -2.100 174.493 176.600 -0.012 0.000 1.000 79 K CA -1.730 54.450 56.287 -0.179 0.000 0.929 79 K CB 0.998 33.314 32.500 -0.307 0.000 1.021 79 K HN 0.410 nan 8.250 nan 0.000 0.463 80 P HA -0.277 nan 4.420 nan 0.000 0.210 80 P C 1.156 178.482 177.300 0.043 0.000 1.185 80 P CA 1.664 64.766 63.100 0.004 0.000 0.924 80 P CB 0.034 31.709 31.700 -0.041 0.000 0.786 81 S N 0.939 116.636 115.700 -0.006 0.000 2.422 81 S HA -0.285 4.185 4.470 -0.001 0.000 0.248 81 S C 1.090 175.689 174.600 -0.003 0.000 1.069 81 S CA 1.859 60.053 58.200 -0.009 0.000 1.214 81 S CB -1.967 61.216 63.200 -0.028 0.000 1.122 81 S HN 0.475 nan 8.310 nan 0.000 0.432 82 E N 2.483 122.682 120.200 -0.003 0.000 2.127 82 E HA 0.277 4.626 4.350 -0.001 0.000 0.262 82 E C -2.037 174.561 176.600 -0.003 0.000 1.144 82 E CA -1.919 54.475 56.400 -0.010 0.000 1.144 82 E CB 0.552 30.248 29.700 -0.008 0.000 1.297 82 E HN 0.521 nan 8.360 nan 0.000 0.469 83 P HA -0.127 nan 4.420 nan 0.000 0.233 83 P C 0.766 177.869 177.300 -0.329 0.000 1.167 83 P CA 0.900 63.913 63.100 -0.144 0.000 0.770 83 P CB 0.012 31.619 31.700 -0.155 0.000 0.837 84 N N 0.675 119.252 118.700 -0.206 0.000 2.461 84 N HA -0.032 4.707 4.740 -0.001 0.000 0.188 84 N C 0.909 176.306 175.510 -0.188 0.000 1.134 84 N CA 0.345 53.265 53.050 -0.215 0.000 0.878 84 N CB -0.657 37.752 38.487 -0.130 0.000 0.972 84 N HN 0.288 nan 8.380 nan 0.000 0.456 85 K N 1.299 121.615 120.400 -0.139 0.000 2.499 85 K HA 0.244 4.564 4.320 -0.001 0.000 0.215 85 K C -0.988 175.573 176.600 -0.065 0.000 1.041 85 K CA -0.304 55.938 56.287 -0.074 0.000 1.031 85 K CB 0.942 33.441 32.500 -0.003 0.000 1.479 85 K HN 0.262 nan 8.250 nan 0.000 0.518 86 K N 2.369 122.658 120.400 -0.186 0.000 2.156 86 K HA 0.428 4.747 4.320 -0.001 0.000 0.271 86 K C -0.107 176.476 176.600 -0.029 0.000 0.995 86 K CA -0.588 55.590 56.287 -0.183 0.000 0.890 86 K CB 1.670 33.804 32.500 -0.609 0.000 1.073 86 K HN 0.260 nan 8.250 nan 0.000 0.454 87 I N 1.815 122.359 120.570 -0.044 0.000 2.428 87 I HA 0.298 4.468 4.170 -0.001 0.000 0.296 87 I C -0.124 175.887 176.117 -0.177 0.000 0.985 87 I CA -0.660 60.489 61.300 -0.251 0.000 1.260 87 I CB 1.725 39.344 38.000 -0.635 0.000 1.389 87 I HN 0.611 nan 8.210 nan 0.000 0.484 88 A N 7.608 130.178 122.820 -0.416 0.000 2.318 88 A HA 0.792 5.112 4.320 -0.001 0.000 0.317 88 A C -0.680 176.623 177.584 -0.468 0.000 1.159 88 A CA -0.457 51.236 52.037 -0.573 0.000 0.799 88 A CB 0.669 18.948 19.000 -1.201 0.000 1.194 88 A HN 0.637 nan 8.150 nan 0.000 0.479 89 I N 1.532 121.936 120.570 -0.278 0.000 2.530 89 I HA 0.447 4.617 4.170 -0.001 0.000 0.297 89 I C -1.097 175.024 176.117 0.007 0.000 1.011 89 I CA -0.549 60.714 61.300 -0.061 0.000 1.107 89 I CB 2.375 40.380 38.000 0.009 0.000 1.285 89 I HN 0.584 nan 8.210 nan 0.000 0.436 90 D N 5.105 125.557 120.400 0.087 0.000 2.964 90 D HA 0.447 5.086 4.640 -0.001 0.000 0.234 90 D C -0.933 175.452 176.300 0.141 0.000 1.223 90 D CA -0.319 53.755 54.000 0.124 0.000 0.889 90 D CB 2.016 42.934 40.800 0.197 0.000 1.609 90 D HN 0.102 nan 8.370 nan 0.000 0.523 91 I N 2.820 123.500 120.570 0.183 0.000 2.396 91 I HA 0.355 4.524 4.170 -0.001 0.000 0.292 91 I C 0.515 176.737 176.117 0.175 0.000 0.999 91 I CA -0.418 60.994 61.300 0.186 0.000 1.310 91 I CB 0.837 39.002 38.000 0.275 0.000 1.404 91 I HN 0.173 nan 8.210 nan 0.000 0.496 92 K N 3.369 123.862 120.400 0.155 0.000 2.400 92 K HA 0.698 5.017 4.320 -0.001 0.000 0.246 92 K C -0.747 176.051 176.600 0.329 0.000 0.995 92 K CA -0.727 55.702 56.287 0.237 0.000 0.840 92 K CB 2.801 35.443 32.500 0.238 0.000 1.293 92 K HN 0.516 nan 8.250 nan 0.000 0.445 93 T N 0.214 114.979 114.554 0.353 0.000 3.041 93 T HA 0.393 4.742 4.350 -0.001 0.000 0.321 93 T C -1.467 173.348 174.700 0.192 0.000 1.184 93 T CA -0.273 62.020 62.100 0.322 0.000 1.050 93 T CB 1.764 70.837 68.868 0.342 0.000 1.159 93 T HN 0.593 nan 8.240 nan 0.000 0.469 94 T N 2.130 116.751 114.554 0.112 0.000 2.843 94 T HA 0.705 5.055 4.350 -0.001 0.000 0.302 94 T C -1.568 173.140 174.700 0.014 0.000 1.232 94 T CA -0.569 61.498 62.100 -0.056 0.000 1.009 94 T CB 0.940 69.439 68.868 -0.616 0.000 1.254 94 T HN 0.548 nan 8.240 nan 0.000 0.504 95 Y N -0.052 120.061 120.300 -0.312 0.000 2.679 95 Y HA 0.902 5.452 4.550 -0.000 0.000 0.331 95 Y C -0.079 175.559 175.900 -0.436 0.000 1.183 95 Y CA -0.931 56.720 58.100 -0.747 0.000 1.290 95 Y CB 1.077 39.017 38.460 -0.866 0.000 1.489 95 Y HN 0.638 nan 8.280 nan 0.000 0.583 96 T N -0.283 113.979 114.554 -0.485 0.000 3.047 96 T HA 0.252 4.601 4.350 -0.001 0.000 0.340 96 T C -0.584 174.053 174.700 -0.105 0.000 1.421 96 T CA -0.565 61.299 62.100 -0.393 0.000 1.090 96 T CB 1.223 69.937 68.868 -0.257 0.000 1.292 96 T HN 0.867 nan 8.240 nan 0.000 0.480 97 N N 1.373 120.036 118.700 -0.062 0.000 2.305 97 N HA 0.296 5.035 4.740 -0.001 0.000 0.179 97 N C 0.295 175.806 175.510 0.001 0.000 1.019 97 N CA 0.675 53.748 53.050 0.039 0.000 0.869 97 N CB 0.179 38.700 38.487 0.057 0.000 1.000 97 N HN 0.728 nan 8.380 nan 0.000 0.431 98 K N 1.129 121.512 120.400 -0.028 0.000 2.468 98 K HA 0.310 4.629 4.320 -0.001 0.000 0.252 98 K C -0.551 176.028 176.600 -0.034 0.000 0.932 98 K CA -0.643 55.633 56.287 -0.019 0.000 0.794 98 K CB 1.126 33.620 32.500 -0.010 0.000 1.241 98 K HN 0.049 nan 8.250 nan 0.000 0.428 99 E N 0.951 121.139 120.200 -0.019 0.000 2.521 99 E HA -0.113 4.236 4.350 -0.001 0.000 0.265 99 E C 0.585 177.183 176.600 -0.002 0.000 1.291 99 E CA 1.824 58.215 56.400 -0.015 0.000 1.092 99 E CB 0.255 29.956 29.700 0.003 0.000 0.992 99 E HN 1.020 nan 8.360 nan 0.000 0.492 100 N N -2.900 115.820 118.700 0.033 0.000 2.886 100 N HA -0.332 4.407 4.740 -0.001 0.000 0.223 100 N C -0.043 175.436 175.510 -0.052 0.000 0.828 100 N CA 2.118 55.221 53.050 0.087 0.000 1.180 100 N CB -1.686 36.867 38.487 0.109 0.000 0.972 100 N HN 0.564 nan 8.380 nan 0.000 0.616 101 E N 1.412 121.549 120.200 -0.104 0.000 2.458 101 E HA 0.219 4.568 4.350 -0.001 0.000 0.264 101 E C 0.142 176.553 176.600 -0.315 0.000 1.097 101 E CA 0.703 56.989 56.400 -0.190 0.000 0.973 101 E CB 0.127 29.742 29.700 -0.142 0.000 0.963 101 E HN 0.586 nan 8.360 nan 0.000 0.451 102 K N -0.075 120.133 120.400 -0.320 0.000 2.218 102 K HA 0.553 4.872 4.320 -0.001 0.000 0.276 102 K C 0.349 176.865 176.600 -0.139 0.000 1.022 102 K CA 0.042 56.173 56.287 -0.259 0.000 0.946 102 K CB 0.615 33.024 32.500 -0.152 0.000 1.000 102 K HN 0.672 nan 8.250 nan 0.000 0.468 103 I N -1.320 119.242 120.570 -0.014 0.000 3.108 103 I HA 0.580 4.750 4.170 -0.001 0.000 0.312 103 I C -1.061 175.081 176.117 0.043 0.000 1.095 103 I CA -1.136 60.107 61.300 -0.094 0.000 1.000 103 I CB 2.208 40.133 38.000 -0.124 0.000 1.229 103 I HN 0.551 nan 8.210 nan 0.000 0.454 104 K N 1.481 121.774 120.400 -0.178 0.000 2.532 104 K HA 0.624 4.944 4.320 -0.001 0.000 0.265 104 K C -2.221 174.251 176.600 -0.214 0.000 0.948 104 K CA -0.665 55.599 56.287 -0.040 0.000 0.842 104 K CB 2.232 34.482 32.500 -0.415 0.000 1.392 104 K HN 0.560 nan 8.250 nan 0.000 0.436 105 F N 0.363 120.346 119.950 0.055 0.000 2.579 105 F HA 0.419 4.946 4.527 -0.001 0.000 0.324 105 F C -0.038 175.795 175.800 0.055 0.000 1.058 105 F CA -0.633 57.391 58.000 0.041 0.000 0.944 105 F CB 2.478 41.509 39.000 0.052 0.000 1.245 105 F HN 0.614 nan 8.300 nan 0.000 0.477 106 T N 0.268 114.964 114.554 0.236 0.000 2.767 106 T HA 0.551 4.901 4.350 -0.001 0.000 0.284 106 T C -0.006 174.788 174.700 0.156 0.000 0.973 106 T CA -0.600 61.582 62.100 0.137 0.000 0.996 106 T CB 0.772 69.691 68.868 0.085 0.000 0.927 106 T HN 0.550 nan 8.240 nan 0.000 0.456 107 L N 2.148 123.426 121.223 0.090 0.000 2.910 107 L HA 0.549 4.888 4.340 -0.001 0.000 0.252 107 L C 1.147 178.044 176.870 0.044 0.000 1.195 107 L CA -0.411 54.482 54.840 0.090 0.000 1.003 107 L CB -0.280 41.834 42.059 0.092 0.000 1.328 107 L HN 1.180 nan 8.230 nan 0.000 0.540 108 G N -0.644 108.148 108.800 -0.014 0.000 2.484 108 G HA2 0.100 4.059 3.960 -0.001 0.000 0.685 108 G HA3 0.100 4.059 3.960 -0.001 0.000 0.685 108 G C -0.271 174.494 174.900 -0.225 0.000 1.294 108 G CA -0.709 44.349 45.100 -0.071 0.000 0.879 108 G HN 0.168 nan 8.290 nan 0.000 0.646 109 G N -0.674 107.935 108.800 -0.319 0.000 2.442 109 G HA2 0.561 4.520 3.960 -0.001 0.000 0.249 109 G HA3 0.561 4.520 3.960 -0.001 0.000 0.249 109 G C 0.674 175.267 174.900 -0.512 0.000 1.263 109 G CA 0.445 45.273 45.100 -0.453 0.000 0.846 109 G HN 1.548 nan 8.290 nan 0.000 0.555 110 Y N -0.613 119.493 120.300 -0.323 0.000 2.466 110 Y HA 0.206 4.755 4.550 -0.001 0.000 0.272 110 Y C 1.904 177.671 175.900 -0.222 0.000 1.169 110 Y CA 0.262 58.202 58.100 -0.267 0.000 1.285 110 Y CB -0.239 38.197 38.460 -0.040 0.000 1.078 110 Y HN 0.432 nan 8.280 nan 0.000 0.523 111 T N -3.232 111.155 114.554 -0.279 0.000 3.092 111 T HA 0.297 4.646 4.350 -0.001 0.000 0.258 111 T C 0.904 175.459 174.700 -0.241 0.000 1.031 111 T CA 0.288 62.279 62.100 -0.182 0.000 0.925 111 T CB -0.255 68.505 68.868 -0.179 0.000 1.036 111 T HN 0.389 nan 8.240 nan 0.000 0.544 112 S N 1.894 117.352 115.700 -0.403 0.000 3.853 112 S HA 0.311 4.780 4.470 -0.001 0.000 0.186 112 S C 1.236 175.592 174.600 -0.407 0.000 0.956 112 S CA -0.167 57.809 58.200 -0.374 0.000 1.468 112 S CB -0.984 61.997 63.200 -0.365 0.000 0.854 112 S HN 0.325 nan 8.310 nan 0.000 0.807 113 F N 2.360 122.160 119.950 -0.249 0.000 2.724 113 F HA 0.332 4.858 4.527 -0.001 0.000 0.297 113 F C 1.482 176.825 175.800 -0.761 0.000 1.200 113 F CA -0.096 57.704 58.000 -0.333 0.000 1.468 113 F CB -0.991 37.886 39.000 -0.206 0.000 1.116 113 F HN 0.419 nan 8.300 nan 0.000 0.599 114 I N -2.186 117.919 120.570 -0.775 0.000 4.057 114 I HA 0.336 4.506 4.170 -0.001 0.000 0.334 114 I C 1.606 177.555 176.117 -0.280 0.000 1.308 114 I CA 0.090 60.989 61.300 -0.668 0.000 1.125 114 I CB 0.093 37.781 38.000 -0.520 0.000 1.034 114 I HN 0.023 nan 8.210 nan 0.000 0.401 115 R N 0.430 120.806 120.500 -0.207 0.000 2.507 115 R HA 0.281 4.620 4.340 -0.001 0.000 0.230 115 R C -0.017 176.266 176.300 -0.029 0.000 0.897 115 R CA -0.168 55.888 56.100 -0.074 0.000 1.006 115 R CB 0.306 30.572 30.300 -0.057 0.000 1.341 115 R HN 0.248 nan 8.270 nan 0.000 0.604 116 N N 0.435 119.109 118.700 -0.045 0.000 2.258 116 N HA 0.055 4.794 4.740 -0.001 0.000 0.299 116 N C -0.406 175.143 175.510 0.065 0.000 1.047 116 N CA -0.309 52.751 53.050 0.017 0.000 0.814 116 N CB 1.793 40.283 38.487 0.005 0.000 1.413 116 N HN -0.176 nan 8.380 nan 0.000 0.478 117 N N 1.149 119.928 118.700 0.132 0.000 2.409 117 N HA -0.072 4.668 4.740 -0.001 0.000 0.179 117 N C 1.042 176.699 175.510 0.245 0.000 1.032 117 N CA 1.960 55.149 53.050 0.232 0.000 0.898 117 N CB 0.344 38.965 38.487 0.223 0.000 0.971 117 N HN 0.725 nan 8.380 nan 0.000 0.441 118 T N -3.560 111.098 114.554 0.174 0.000 3.018 118 T HA 0.116 4.465 4.350 -0.001 0.000 0.246 118 T C 0.727 175.511 174.700 0.141 0.000 1.026 118 T CA -0.282 61.919 62.100 0.169 0.000 1.081 118 T CB -0.179 68.766 68.868 0.130 0.000 0.970 118 T HN -0.018 nan 8.240 nan 0.000 0.475 119 K N 2.144 122.600 120.400 0.094 0.000 2.466 119 K HA -0.031 4.289 4.320 -0.001 0.000 0.278 119 K C -0.427 176.185 176.600 0.020 0.000 1.048 119 K CA 0.428 56.734 56.287 0.033 0.000 1.088 119 K CB -0.287 32.211 32.500 -0.003 0.000 0.884 119 K HN 0.303 nan 8.250 nan 0.000 0.478 120 N N 1.740 120.348 118.700 -0.152 0.000 2.725 120 N HA -0.239 4.500 4.740 -0.001 0.000 0.249 120 N C -0.920 174.534 175.510 -0.094 0.000 1.103 120 N CA 1.216 54.073 53.050 -0.321 0.000 0.707 120 N CB -0.998 37.421 38.487 -0.113 0.000 1.043 120 N HN 0.609 nan 8.380 nan 0.000 0.553 121 I N -2.064 118.517 120.570 0.018 0.000 2.894 121 I HA 0.347 4.516 4.170 -0.001 0.000 0.302 121 I C 1.030 177.307 176.117 0.267 0.000 1.188 121 I CA -1.017 60.383 61.300 0.167 0.000 1.014 121 I CB 1.502 39.616 38.000 0.190 0.000 1.242 121 I HN -0.203 nan 8.210 nan 0.000 0.430 122 V N 4.504 124.520 119.914 0.169 0.000 2.216 122 V HA -0.170 3.949 4.120 -0.001 0.000 0.242 122 V C 0.079 176.147 176.094 -0.044 0.000 1.042 122 V CA 1.472 63.758 62.300 -0.022 0.000 0.991 122 V CB -0.694 30.972 31.823 -0.261 0.000 0.633 122 V HN 0.600 nan 8.190 nan 0.000 0.449 123 Y N -0.543 119.906 120.300 0.248 0.000 2.387 123 Y HA 0.477 5.026 4.550 -0.001 0.000 0.330 123 Y C -2.173 173.874 175.900 0.246 0.000 1.133 123 Y CA -3.396 54.780 58.100 0.127 0.000 1.152 123 Y CB -0.184 38.199 38.460 -0.129 0.000 1.215 123 Y HN 0.097 nan 8.280 nan 0.000 0.466 124 P HA -0.166 nan 4.420 nan 0.000 0.261 124 P C 0.703 178.259 177.300 0.427 0.000 1.158 124 P CA 0.616 63.903 63.100 0.313 0.000 0.758 124 P CB 0.210 32.026 31.700 0.194 0.000 0.763 125 F N 4.886 125.029 119.950 0.321 0.000 2.141 125 F HA -0.288 4.239 4.527 -0.001 0.000 0.300 125 F C 1.623 177.625 175.800 0.338 0.000 1.079 125 F CA 2.470 60.701 58.000 0.385 0.000 1.264 125 F CB -0.734 38.459 39.000 0.321 0.000 1.011 125 F HN 0.400 nan 8.300 nan 0.000 0.487 126 D N -1.030 119.498 120.400 0.213 0.000 2.378 126 D HA -0.177 4.462 4.640 -0.001 0.000 0.222 126 D C 1.471 177.754 176.300 -0.029 0.000 0.980 126 D CA 0.958 54.978 54.000 0.035 0.000 0.907 126 D CB -0.718 40.122 40.800 0.066 0.000 0.899 126 D HN 0.506 nan 8.370 nan 0.000 0.527 127 Q N -1.105 118.662 119.800 -0.054 0.000 2.280 127 Q HA 0.102 4.441 4.340 -0.001 0.000 0.201 127 Q C -0.643 175.151 176.000 -0.344 0.000 0.890 127 Q CA -0.061 55.595 55.803 -0.245 0.000 0.947 127 Q CB 0.307 28.801 28.738 -0.407 0.000 1.081 127 Q HN 0.442 nan 8.270 nan 0.000 0.502 128 Y N 0.249 120.510 120.300 -0.065 0.000 2.328 128 Y HA 0.187 4.736 4.550 -0.001 0.000 0.337 128 Y C 1.149 177.028 175.900 -0.036 0.000 0.966 128 Y CA -0.799 57.276 58.100 -0.042 0.000 1.136 128 Y CB 0.841 39.340 38.460 0.065 0.000 1.170 128 Y HN 0.021 nan 8.280 nan 0.000 0.470 129 I N -0.080 120.549 120.570 0.099 0.000 2.703 129 I HA 0.395 4.564 4.170 -0.001 0.000 0.259 129 I C 0.790 176.997 176.117 0.151 0.000 1.151 129 I CA 0.262 61.613 61.300 0.085 0.000 1.470 129 I CB 0.206 38.241 38.000 0.057 0.000 1.112 129 I HN 0.425 nan 8.210 nan 0.000 0.437 130 A N 0.534 123.432 122.820 0.129 0.000 2.435 130 A HA 0.647 4.966 4.320 -0.001 0.000 0.304 130 A C -1.086 176.533 177.584 0.059 0.000 1.064 130 A CA -0.376 51.727 52.037 0.110 0.000 0.727 130 A CB 0.824 19.764 19.000 -0.100 0.000 1.284 130 A HN 0.380 nan 8.150 nan 0.000 0.415 131 H N 1.646 120.757 119.070 0.067 0.000 2.716 131 H HA 0.193 4.748 4.556 -0.001 0.000 0.260 131 H C -1.241 174.244 175.328 0.261 0.000 1.280 131 H CA -0.360 55.762 56.048 0.123 0.000 1.506 131 H CB 0.510 30.433 29.762 0.267 0.000 1.514 131 H HN 0.691 nan 8.280 nan 0.000 0.502 132 W N 2.600 123.947 121.300 0.080 0.000 2.253 132 W HA 0.347 5.006 4.660 -0.001 0.000 0.348 132 W C 0.161 176.683 176.519 0.005 0.000 1.229 132 W CA -0.724 56.634 57.345 0.021 0.000 1.335 132 W CB 0.617 30.056 29.460 -0.035 0.000 1.165 132 W HN 0.306 nan 8.180 nan 0.000 0.631 133 I N 3.088 123.771 120.570 0.190 0.000 2.497 133 I HA 0.228 4.397 4.170 -0.001 0.000 0.284 133 I C -0.548 175.460 176.117 -0.182 0.000 1.060 133 I CA -1.260 60.047 61.300 0.012 0.000 1.071 133 I CB 1.020 39.004 38.000 -0.028 0.000 1.216 133 I HN 0.200 nan 8.210 nan 0.000 0.442 134 I N 5.634 126.082 120.570 -0.203 0.000 2.281 134 I HA 0.274 4.444 4.170 -0.001 0.000 0.293 134 I C 0.950 176.695 176.117 -0.621 0.000 1.085 134 I CA -0.180 60.887 61.300 -0.388 0.000 1.257 134 I CB 1.083 38.962 38.000 -0.202 0.000 1.430 134 I HN 0.624 nan 8.210 nan 0.000 0.489 135 G N 5.922 113.969 108.800 -1.255 0.000 2.320 135 G HA2 0.396 4.355 3.960 -0.001 0.000 0.300 135 G HA3 0.396 4.355 3.960 -0.001 0.000 0.300 135 G C -1.104 173.255 174.900 -0.902 0.000 1.126 135 G CA -0.156 44.120 45.100 -1.373 0.000 0.896 135 G HN 0.399 nan 8.290 nan 0.000 0.436 136 Y N 1.213 121.327 120.300 -0.310 0.000 2.387 136 Y HA 0.545 5.095 4.550 -0.001 0.000 0.336 136 Y C 0.276 176.116 175.900 -0.100 0.000 1.067 136 Y CA -0.503 57.372 58.100 -0.374 0.000 1.114 136 Y CB 2.587 40.576 38.460 -0.786 0.000 1.208 136 Y HN 0.370 nan 8.280 nan 0.000 0.458 137 V N 3.459 123.395 119.914 0.037 0.000 2.925 137 V HA 0.519 4.639 4.120 -0.001 0.000 0.311 137 V C -1.393 174.772 176.094 0.119 0.000 1.104 137 V CA -1.145 61.204 62.300 0.082 0.000 0.954 137 V CB 1.837 33.674 31.823 0.023 0.000 1.022 137 V HN 0.652 nan 8.190 nan 0.000 0.427 138 Y N -0.104 120.200 120.300 0.006 0.000 2.581 138 Y HA 0.783 5.332 4.550 -0.002 0.000 0.337 138 Y C -0.584 175.390 175.900 0.123 0.000 1.108 138 Y CA -1.188 56.956 58.100 0.074 0.000 1.033 138 Y CB 1.221 39.788 38.460 0.178 0.000 1.318 138 Y HN 0.447 nan 8.280 nan 0.000 0.459 139 T N 3.080 117.653 114.554 0.031 0.000 2.806 139 T HA 0.417 4.766 4.350 -0.001 0.000 0.290 139 T C -0.132 174.614 174.700 0.077 0.000 0.966 139 T CA -0.573 61.515 62.100 -0.020 0.000 1.060 139 T CB 0.589 69.477 68.868 0.033 0.000 0.927 139 T HN 0.655 nan 8.240 nan 0.000 0.485 140 R N 1.949 122.462 120.500 0.022 0.000 2.590 140 R HA 0.430 4.769 4.340 -0.001 0.000 0.274 140 R C -1.154 175.194 176.300 0.080 0.000 1.061 140 R CA 0.097 56.245 56.100 0.079 0.000 1.081 140 R CB 0.226 30.518 30.300 -0.013 0.000 0.984 140 R HN 0.434 nan 8.270 nan 0.000 0.448 141 V N 3.610 123.574 119.914 0.083 0.000 2.655 141 V HA 0.434 4.554 4.120 -0.001 0.000 0.301 141 V C -0.542 175.559 176.094 0.013 0.000 1.082 141 V CA -1.077 61.243 62.300 0.034 0.000 0.899 141 V CB 1.775 33.607 31.823 0.015 0.000 1.014 141 V HN 1.043 nan 8.190 nan 0.000 0.429 142 A N 3.284 126.104 122.820 -0.000 0.000 2.584 142 A HA 0.327 4.647 4.320 -0.001 0.000 0.239 142 A C 0.746 178.322 177.584 -0.013 0.000 1.043 142 A CA 0.939 52.971 52.037 -0.008 0.000 0.756 142 A CB 0.098 19.093 19.000 -0.008 0.000 0.963 142 A HN 0.887 nan 8.150 nan 0.000 0.511 143 T N 0.995 115.542 114.554 -0.012 0.000 2.903 143 T HA 0.487 4.836 4.350 -0.001 0.000 0.314 143 T C 0.778 175.472 174.700 -0.010 0.000 1.078 143 T CA 0.620 62.711 62.100 -0.014 0.000 1.114 143 T CB 0.020 68.882 68.868 -0.010 0.000 0.987 143 T HN 1.234 nan 8.240 nan 0.000 0.548 144 R N 2.690 123.186 120.500 -0.007 0.000 2.598 144 R HA 0.461 4.800 4.340 -0.001 0.000 0.279 144 R C 1.360 177.673 176.300 0.022 0.000 0.984 144 R CA -0.220 55.882 56.100 0.005 0.000 0.999 144 R CB 0.254 30.554 30.300 0.001 0.000 1.114 144 R HN 0.853 nan 8.270 nan 0.000 0.493 145 K N 0.681 121.093 120.400 0.021 0.000 2.063 145 K HA -0.148 4.171 4.320 -0.001 0.000 0.208 145 K C 1.524 178.148 176.600 0.040 0.000 1.048 145 K CA 2.488 58.788 56.287 0.022 0.000 0.928 145 K CB -0.295 32.212 32.500 0.012 0.000 0.713 145 K HN 0.683 nan 8.250 nan 0.000 0.442 146 S N -0.157 115.583 115.700 0.067 0.000 2.507 146 S HA -0.009 4.460 4.470 -0.001 0.000 0.235 146 S C 1.841 176.584 174.600 0.240 0.000 0.988 146 S CA 0.954 59.241 58.200 0.145 0.000 0.944 146 S CB -0.031 63.290 63.200 0.202 0.000 0.762 146 S HN 0.242 nan 8.310 nan 0.000 0.526 147 S N 0.512 116.292 115.700 0.133 0.000 2.603 147 S HA 0.351 4.820 4.470 -0.001 0.000 0.220 147 S C 1.021 175.691 174.600 0.116 0.000 0.967 147 S CA 0.043 58.313 58.200 0.117 0.000 0.920 147 S CB -0.319 62.904 63.200 0.039 0.000 0.773 147 S HN 0.500 nan 8.310 nan 0.000 0.529 148 L N 0.678 121.957 121.223 0.093 0.000 2.693 148 L HA 0.288 4.628 4.340 -0.001 0.000 0.235 148 L C 0.441 177.333 176.870 0.037 0.000 1.127 148 L CA -0.047 54.830 54.840 0.062 0.000 0.914 148 L CB 0.196 42.275 42.059 0.033 0.000 1.193 148 L HN 0.093 nan 8.230 nan 0.000 0.502 149 K N -0.773 119.627 120.400 -0.001 0.000 2.166 149 K HA 0.595 4.914 4.320 -0.001 0.000 0.245 149 K C -0.071 176.434 176.600 -0.159 0.000 0.967 149 K CA -0.668 55.544 56.287 -0.125 0.000 0.863 149 K CB 1.033 33.376 32.500 -0.262 0.000 1.107 149 K HN -0.099 nan 8.250 nan 0.000 0.436 150 T N -0.741 113.688 114.554 -0.207 0.000 2.904 150 T HA 0.279 4.628 4.350 -0.001 0.000 0.290 150 T C -0.420 174.096 174.700 -0.306 0.000 1.018 150 T CA -0.336 61.632 62.100 -0.220 0.000 1.075 150 T CB 0.129 68.791 68.868 -0.344 0.000 0.986 150 T HN 0.460 nan 8.240 nan 0.000 0.523 151 Y N 0.291 120.499 120.300 -0.153 0.000 2.699 151 Y HA 0.610 5.159 4.550 -0.001 0.000 0.326 151 Y C 0.697 176.532 175.900 -0.109 0.000 1.141 151 Y CA -1.342 56.696 58.100 -0.103 0.000 1.246 151 Y CB 1.405 39.820 38.460 -0.074 0.000 1.426 151 Y HN 0.654 nan 8.280 nan 0.000 0.559 152 N N -0.216 118.546 118.700 0.103 0.000 2.328 152 N HA 0.253 4.992 4.740 -0.001 0.000 0.299 152 N C 0.548 176.080 175.510 0.037 0.000 1.179 152 N CA -0.383 52.683 53.050 0.027 0.000 0.793 152 N CB 1.664 40.150 38.487 -0.001 0.000 1.366 152 N HN 0.571 nan 8.380 nan 0.000 0.493 153 I N 2.179 122.757 120.570 0.014 0.000 2.182 153 I HA -0.351 3.819 4.170 -0.001 0.000 0.248 153 I C 2.300 178.427 176.117 0.016 0.000 1.073 153 I CA 2.310 63.617 61.300 0.013 0.000 1.335 153 I CB -1.074 36.931 38.000 0.007 0.000 1.031 153 I HN 0.799 nan 8.210 nan 0.000 0.420 154 N N -0.363 118.347 118.700 0.018 0.000 2.422 154 N HA -0.030 4.709 4.740 -0.001 0.000 0.181 154 N C 1.668 177.194 175.510 0.028 0.000 1.080 154 N CA 0.803 53.864 53.050 0.017 0.000 0.893 154 N CB -0.602 37.893 38.487 0.013 0.000 0.973 154 N HN 0.582 nan 8.380 nan 0.000 0.456 155 E N -0.110 120.122 120.200 0.052 0.000 2.478 155 E HA 0.208 4.557 4.350 -0.001 0.000 0.194 155 E C 1.414 178.041 176.600 0.045 0.000 1.045 155 E CA -0.302 56.154 56.400 0.092 0.000 0.868 155 E CB 0.011 29.833 29.700 0.204 0.000 0.885 155 E HN 0.504 nan 8.360 nan 0.000 0.505 156 L N 1.029 122.254 121.223 0.003 0.000 2.058 156 L HA -0.345 3.994 4.340 -0.001 0.000 0.226 156 L C 1.879 178.695 176.870 -0.089 0.000 1.089 156 L CA 1.613 56.420 54.840 -0.055 0.000 0.799 156 L CB -0.447 41.595 42.059 -0.028 0.000 0.900 156 L HN 0.226 nan 8.230 nan 0.000 0.442 157 N N -0.943 117.727 118.700 -0.051 0.000 2.609 157 N HA -0.124 4.615 4.740 -0.001 0.000 0.190 157 N C 1.181 176.648 175.510 -0.072 0.000 1.157 157 N CA 0.251 53.269 53.050 -0.054 0.000 0.918 157 N CB 0.255 38.727 38.487 -0.026 0.000 0.978 157 N HN 0.404 nan 8.380 nan 0.000 0.448 158 E N -0.353 119.789 120.200 -0.097 0.000 2.447 158 E HA 0.101 4.450 4.350 -0.001 0.000 0.204 158 E C -0.046 176.407 176.600 -0.245 0.000 0.977 158 E CA -0.039 56.306 56.400 -0.092 0.000 0.950 158 E CB 0.809 30.526 29.700 0.029 0.000 0.975 158 E HN 0.380 nan 8.360 nan 0.000 0.496 159 I N 5.381 125.662 120.570 -0.481 0.000 2.581 159 I HA 0.040 4.210 4.170 -0.001 0.000 0.285 159 I C -1.890 174.005 176.117 -0.370 0.000 1.129 159 I CA -1.441 59.418 61.300 -0.734 0.000 1.397 159 I CB -0.025 37.532 38.000 -0.738 0.000 1.399 159 I HN -0.161 nan 8.210 nan 0.000 0.537 160 P HA 0.280 nan 4.420 nan 0.000 0.274 160 P C -1.258 175.903 177.300 -0.232 0.000 1.246 160 P CA -0.535 62.445 63.100 -0.199 0.000 0.795 160 P CB 0.968 32.596 31.700 -0.121 0.000 1.006 161 K N 0.867 121.088 120.400 -0.299 0.000 2.385 161 K HA 0.444 4.763 4.320 -0.001 0.000 0.248 161 K C -2.092 174.287 176.600 -0.368 0.000 0.955 161 K CA -1.831 54.206 56.287 -0.416 0.000 0.816 161 K CB 0.582 32.574 32.500 -0.848 0.000 1.250 161 K HN 0.191 nan 8.250 nan 0.000 0.434 162 P HA 0.012 nan 4.420 nan 0.000 0.255 162 P C -1.260 176.088 177.300 0.080 0.000 1.357 162 P CA 0.227 63.292 63.100 -0.058 0.000 0.839 162 P CB -0.210 31.496 31.700 0.011 0.000 1.356 163 Y N -3.243 117.090 120.300 0.056 0.000 2.534 163 Y HA 0.590 5.140 4.550 -0.002 0.000 0.345 163 Y C 0.557 176.513 175.900 0.094 0.000 1.031 163 Y CA -1.371 56.825 58.100 0.159 0.000 1.022 163 Y CB 0.931 39.509 38.460 0.196 0.000 1.292 163 Y HN -0.439 nan 8.280 nan 0.000 0.459 164 K N 2.078 122.631 120.400 0.255 0.000 2.530 164 K HA 0.458 4.777 4.320 -0.001 0.000 0.218 164 K C 0.211 176.933 176.600 0.204 0.000 1.064 164 K CA 0.030 56.402 56.287 0.143 0.000 1.084 164 K CB -0.110 32.442 32.500 0.087 0.000 1.392 164 K HN 0.936 nan 8.250 nan 0.000 0.465 165 G N 1.482 110.374 108.800 0.153 0.000 2.468 165 G HA2 0.415 4.374 3.960 -0.001 0.000 0.320 165 G HA3 0.415 4.374 3.960 -0.001 0.000 0.320 165 G C -0.890 174.060 174.900 0.083 0.000 1.137 165 G CA -0.407 44.755 45.100 0.104 0.000 0.984 165 G HN 0.064 nan 8.290 nan 0.000 0.462 166 V N 3.614 123.578 119.914 0.083 0.000 2.432 166 V HA 0.328 4.447 4.120 -0.001 0.000 0.271 166 V C 0.056 176.090 176.094 -0.099 0.000 1.046 166 V CA -0.590 61.716 62.300 0.011 0.000 0.945 166 V CB 0.962 32.767 31.823 -0.030 0.000 0.992 166 V HN 0.509 nan 8.190 nan 0.000 0.471 167 K N 3.881 124.160 120.400 -0.201 0.000 2.274 167 K HA 0.644 4.963 4.320 -0.001 0.000 0.262 167 K C -0.934 175.465 176.600 -0.336 0.000 0.961 167 K CA -0.559 55.502 56.287 -0.378 0.000 0.833 167 K CB 2.590 34.620 32.500 -0.783 0.000 1.102 167 K HN 0.484 nan 8.250 nan 0.000 0.436 168 V N 5.138 124.849 119.914 -0.340 0.000 2.628 168 V HA 0.710 4.829 4.120 -0.001 0.000 0.306 168 V C -1.331 174.616 176.094 -0.244 0.000 1.045 168 V CA -0.708 61.317 62.300 -0.458 0.000 0.905 168 V CB 0.955 32.287 31.823 -0.818 0.000 0.997 168 V HN 0.673 nan 8.190 nan 0.000 0.436 169 F N 4.977 124.788 119.950 -0.232 0.000 2.620 169 F HA 0.847 5.373 4.527 -0.001 0.000 0.320 169 F C -1.454 174.209 175.800 -0.229 0.000 1.069 169 F CA -1.306 56.612 58.000 -0.137 0.000 0.953 169 F CB 1.860 40.792 39.000 -0.112 0.000 1.322 169 F HN 0.606 nan 8.300 nan 0.000 0.479 170 L N 2.130 123.379 121.223 0.043 0.000 2.408 170 L HA 0.728 5.067 4.340 -0.001 0.000 0.268 170 L C -1.532 175.332 176.870 -0.011 0.000 0.986 170 L CA -0.419 54.350 54.840 -0.119 0.000 0.820 170 L CB 2.029 43.980 42.059 -0.179 0.000 1.303 170 L HN 0.983 nan 8.230 nan 0.000 0.411 171 Q N 2.220 121.992 119.800 -0.046 0.000 2.594 171 Q HA 0.288 4.628 4.340 -0.001 0.000 0.278 171 Q C -1.907 174.063 176.000 -0.051 0.000 0.961 171 Q CA -0.585 55.177 55.803 -0.068 0.000 0.844 171 Q CB 1.876 30.641 28.738 0.044 0.000 1.475 171 Q HN 0.627 nan 8.270 nan 0.000 0.389 172 D N 2.018 122.356 120.400 -0.104 0.000 2.443 172 D HA -0.005 4.634 4.640 -0.001 0.000 0.239 172 D C 0.557 176.815 176.300 -0.071 0.000 1.136 172 D CA 0.250 54.260 54.000 0.015 0.000 0.879 172 D CB 1.112 41.829 40.800 -0.139 0.000 1.195 172 D HN 0.589 nan 8.370 nan 0.000 0.443 173 K N 3.452 123.897 120.400 0.074 0.000 1.978 173 K HA -0.150 4.169 4.320 -0.001 0.000 0.214 173 K C 2.185 178.653 176.600 -0.221 0.000 1.049 173 K CA 1.288 57.573 56.287 -0.003 0.000 0.939 173 K CB -0.264 32.306 32.500 0.115 0.000 0.721 173 K HN 0.695 nan 8.250 nan 0.000 0.441 174 W N 1.227 122.255 121.300 -0.454 0.000 2.364 174 W HA -0.137 4.522 4.660 -0.001 0.000 0.281 174 W C 1.336 177.788 176.519 -0.112 0.000 1.219 174 W CA 0.600 57.557 57.345 -0.647 0.000 1.220 174 W CB -1.053 28.062 29.460 -0.576 0.000 1.127 174 W HN -0.066 nan 8.180 nan 0.000 0.556 175 V N 3.385 122.821 119.914 -0.796 0.000 2.295 175 V HA -0.306 3.814 4.120 -0.001 0.000 0.246 175 V C 2.513 178.457 176.094 -0.250 0.000 1.049 175 V CA 2.555 64.451 62.300 -0.674 0.000 1.024 175 V CB -0.932 30.451 31.823 -0.734 0.000 0.648 175 V HN 0.337 nan 8.190 nan 0.000 0.447 176 I N -1.015 119.460 120.570 -0.159 0.000 3.735 176 I HA 0.460 4.630 4.170 -0.001 0.000 0.310 176 I C 0.966 177.138 176.117 0.092 0.000 1.270 176 I CA -0.057 61.231 61.300 -0.020 0.000 1.207 176 I CB -0.413 37.683 38.000 0.160 0.000 1.013 176 I HN 0.114 nan 8.210 nan 0.000 0.452 177 A N 1.184 124.078 122.820 0.123 0.000 2.322 177 A HA 0.752 5.071 4.320 -0.001 0.000 0.269 177 A C 0.455 178.222 177.584 0.306 0.000 1.094 177 A CA 0.222 52.442 52.037 0.305 0.000 0.807 177 A CB 0.395 19.658 19.000 0.439 0.000 1.047 177 A HN 0.471 nan 8.150 nan 0.000 0.487 178 G N -0.854 108.162 108.800 0.361 0.000 3.209 178 G HA2 0.512 4.471 3.960 -0.001 0.000 0.236 178 G HA3 0.512 4.471 3.960 -0.001 0.000 0.236 178 G C -0.271 174.735 174.900 0.177 0.000 1.329 178 G CA 0.346 45.497 45.100 0.085 0.000 1.015 178 G HN 0.653 nan 8.290 nan 0.000 0.571 179 D N -1.236 119.115 120.400 -0.082 0.000 2.433 179 D HA 0.105 4.744 4.640 -0.001 0.000 0.211 179 D C 0.560 176.916 176.300 0.093 0.000 1.114 179 D CA -0.037 53.806 54.000 -0.262 0.000 0.837 179 D CB 0.261 40.853 40.800 -0.346 0.000 0.984 179 D HN 0.183 nan 8.370 nan 0.000 0.505 180 L N 1.312 122.670 121.223 0.225 0.000 2.289 180 L HA 0.591 4.931 4.340 -0.001 0.000 0.285 180 L C 0.515 177.624 176.870 0.398 0.000 1.049 180 L CA -1.232 53.762 54.840 0.257 0.000 0.804 180 L CB 1.688 43.825 42.059 0.130 0.000 1.195 180 L HN -0.103 nan 8.230 nan 0.000 0.428 181 A N 2.190 125.228 122.820 0.364 0.000 2.511 181 A HA 0.335 4.654 4.320 -0.001 0.000 0.242 181 A C 1.245 178.973 177.584 0.240 0.000 1.069 181 A CA 0.412 52.646 52.037 0.329 0.000 0.763 181 A CB 0.405 19.609 19.000 0.340 0.000 1.001 181 A HN 0.984 nan 8.150 nan 0.000 0.498 182 G N 0.913 109.806 108.800 0.155 0.000 2.453 182 G HA2 0.274 4.233 3.960 -0.001 0.000 0.215 182 G HA3 0.274 4.233 3.960 -0.001 0.000 0.215 182 G C 0.663 175.619 174.900 0.094 0.000 1.147 182 G CA 1.095 46.265 45.100 0.116 0.000 0.802 182 G HN 1.535 nan 8.290 nan 0.000 0.535 183 S N -1.896 113.858 115.700 0.090 0.000 2.546 183 S HA 0.637 5.106 4.470 -0.001 0.000 0.274 183 S C 0.764 175.418 174.600 0.090 0.000 1.121 183 S CA 0.131 58.372 58.200 0.068 0.000 0.887 183 S CB 1.705 64.919 63.200 0.025 0.000 1.094 183 S HN 0.251 nan 8.310 nan 0.000 0.474 184 G N 2.125 110.973 108.800 0.080 0.000 2.473 184 G HA2 -0.053 3.906 3.960 -0.001 0.000 0.212 184 G HA3 -0.053 3.906 3.960 -0.001 0.000 0.212 184 G C 1.223 176.159 174.900 0.060 0.000 1.211 184 G CA 0.755 45.910 45.100 0.091 0.000 0.813 184 G HN 0.806 nan 8.290 nan 0.000 0.541 185 N N 1.149 119.868 118.700 0.031 0.000 2.216 185 N HA -0.095 4.644 4.740 -0.001 0.000 0.183 185 N C 1.755 177.252 175.510 -0.021 0.000 1.017 185 N CA 2.020 55.076 53.050 0.010 0.000 0.861 185 N CB -1.191 37.301 38.487 0.008 0.000 0.986 185 N HN 0.346 nan 8.380 nan 0.000 0.428 186 T N -2.569 111.963 114.554 -0.036 0.000 3.244 186 T HA 0.096 4.446 4.350 -0.001 0.000 0.254 186 T C 0.013 174.618 174.700 -0.160 0.000 1.024 186 T CA 0.048 62.100 62.100 -0.080 0.000 0.920 186 T CB -1.654 67.179 68.868 -0.058 0.000 1.042 186 T HN 0.414 nan 8.240 nan 0.000 0.572 187 T N 0.736 115.193 114.554 -0.163 0.000 2.229 187 T HA -0.231 4.118 4.350 -0.001 0.000 0.536 187 T C -0.368 174.019 174.700 -0.521 0.000 0.847 187 T CA 0.192 62.080 62.100 -0.354 0.000 2.843 187 T CB -1.964 66.507 68.868 -0.661 0.000 1.698 187 T HN 0.680 nan 8.240 nan 0.000 0.408 188 N N 1.784 120.364 118.700 -0.200 0.000 2.319 188 N HA 0.510 5.249 4.740 -0.001 0.000 0.305 188 N C 0.314 175.772 175.510 -0.087 0.000 1.103 188 N CA -0.936 52.009 53.050 -0.175 0.000 0.815 188 N CB 1.542 39.980 38.487 -0.081 0.000 1.288 188 N HN 0.559 nan 8.380 nan 0.000 0.493 189 I N 0.934 121.338 120.570 -0.278 0.000 2.588 189 I HA 0.156 4.326 4.170 -0.001 0.000 0.283 189 I C 1.214 177.145 176.117 -0.310 0.000 1.119 189 I CA -0.077 60.764 61.300 -0.766 0.000 1.419 189 I CB 0.780 38.235 38.000 -0.908 0.000 1.394 189 I HN 0.402 nan 8.210 nan 0.000 0.562 190 G N 3.769 112.474 108.800 -0.158 0.000 2.388 190 G HA2 0.482 4.441 3.960 -0.001 0.000 0.330 190 G HA3 0.482 4.441 3.960 -0.001 0.000 0.330 190 G C -0.246 174.802 174.900 0.246 0.000 1.142 190 G CA -0.447 44.735 45.100 0.137 0.000 0.908 190 G HN 0.682 nan 8.290 nan 0.000 0.473 191 S N 1.505 117.384 115.700 0.298 0.000 2.661 191 S HA 0.522 4.991 4.470 -0.001 0.000 0.265 191 S C 0.816 175.650 174.600 0.389 0.000 1.225 191 S CA -0.689 57.731 58.200 0.367 0.000 0.986 191 S CB 0.445 63.964 63.200 0.531 0.000 1.008 191 S HN 0.976 nan 8.310 nan 0.000 0.565 192 I N -0.979 119.758 120.570 0.278 0.000 2.696 192 I HA 0.294 4.464 4.170 -0.001 0.000 0.284 192 I C -0.112 176.185 176.117 0.300 0.000 1.129 192 I CA -0.475 60.911 61.300 0.144 0.000 1.410 192 I CB 0.141 38.048 38.000 -0.156 0.000 1.399 192 I HN 0.646 nan 8.210 nan 0.000 0.579 193 H N 5.576 124.661 119.070 0.026 0.000 2.788 193 H HA 0.634 5.190 4.556 -0.001 0.000 0.254 193 H C -0.031 175.291 175.328 -0.009 0.000 1.541 193 H CA -0.692 55.393 56.048 0.062 0.000 1.295 193 H CB 0.408 30.194 29.762 0.040 0.000 1.592 193 H HN 0.844 nan 8.280 nan 0.000 0.545 194 A N 2.357 125.206 122.820 0.048 0.000 2.486 194 A HA 0.386 4.705 4.320 -0.001 0.000 0.277 194 A C -0.465 177.176 177.584 0.095 0.000 1.282 194 A CA -0.813 51.218 52.037 -0.009 0.000 0.784 194 A CB 1.108 19.971 19.000 -0.228 0.000 1.350 194 A HN 0.606 nan 8.150 nan 0.000 0.454 195 H N -1.170 117.906 119.070 0.009 0.000 2.597 195 H HA 0.126 4.681 4.556 -0.001 0.000 0.370 195 H C 0.663 176.138 175.328 0.245 0.000 1.281 195 H CA 0.620 56.741 56.048 0.123 0.000 1.422 195 H CB 0.502 30.300 29.762 0.060 0.000 1.524 195 H HN 0.762 nan 8.280 nan 0.000 0.607 196 Y N 2.281 122.754 120.300 0.289 0.000 2.097 196 Y HA -0.281 4.268 4.550 -0.001 0.000 0.282 196 Y C 2.341 178.327 175.900 0.143 0.000 1.152 196 Y CA 2.134 60.383 58.100 0.249 0.000 1.136 196 Y CB -0.075 38.471 38.460 0.143 0.000 0.975 196 Y HN 0.578 nan 8.280 nan 0.000 0.498 197 K N -0.823 119.535 120.400 -0.070 0.000 2.515 197 K HA -0.090 4.229 4.320 -0.001 0.000 0.196 197 K C 1.001 177.456 176.600 -0.241 0.000 1.038 197 K CA 1.492 57.628 56.287 -0.252 0.000 0.967 197 K CB -0.139 32.318 32.500 -0.072 0.000 0.780 197 K HN 0.240 nan 8.250 nan 0.000 0.483 198 D N 0.770 121.043 120.400 -0.211 0.000 2.194 198 D HA -0.030 4.609 4.640 -0.001 0.000 0.204 198 D C 1.268 177.308 176.300 -0.433 0.000 0.964 198 D CA 0.825 54.642 54.000 -0.305 0.000 0.846 198 D CB -0.129 40.475 40.800 -0.327 0.000 0.962 198 D HN 0.251 nan 8.370 nan 0.000 0.490 199 F N 0.312 119.969 119.950 -0.489 0.000 2.206 199 F HA -0.079 4.447 4.527 -0.001 0.000 0.298 199 F C 2.347 177.732 175.800 -0.693 0.000 1.090 199 F CA 0.422 57.999 58.000 -0.706 0.000 1.323 199 F CB -0.416 37.754 39.000 -1.384 0.000 1.028 199 F HN -0.153 nan 8.300 nan 0.000 0.492 200 V N -0.618 118.983 119.914 -0.522 0.000 2.667 200 V HA -0.186 3.933 4.120 -0.001 0.000 0.252 200 V C 1.504 177.455 176.094 -0.238 0.000 1.065 200 V CA 1.569 63.641 62.300 -0.380 0.000 1.083 200 V CB -0.576 30.980 31.823 -0.445 0.000 0.692 200 V HN 0.311 nan 8.190 nan 0.000 0.468 201 E N 0.024 120.081 120.200 -0.238 0.000 2.474 201 E HA 0.291 4.640 4.350 -0.001 0.000 0.195 201 E C 1.473 177.960 176.600 -0.188 0.000 1.039 201 E CA 0.386 56.677 56.400 -0.181 0.000 0.881 201 E CB 0.388 29.993 29.700 -0.158 0.000 0.970 201 E HN 0.597 nan 8.360 nan 0.000 0.486 202 G N 1.637 110.301 108.800 -0.226 0.000 2.305 202 G HA2 -0.375 3.584 3.960 -0.001 0.000 0.287 202 G HA3 -0.375 3.584 3.960 -0.001 0.000 0.287 202 G C 0.374 175.140 174.900 -0.223 0.000 1.036 202 G CA 0.677 45.635 45.100 -0.236 0.000 0.887 202 G HN 0.348 nan 8.290 nan 0.000 0.505 203 K N 0.113 120.372 120.400 -0.234 0.000 2.155 203 K HA 0.694 5.013 4.320 -0.001 0.000 0.240 203 K C 1.243 177.713 176.600 -0.217 0.000 1.193 203 K CA 0.815 56.983 56.287 -0.199 0.000 1.104 203 K CB 0.203 32.587 32.500 -0.193 0.000 1.558 203 K HN 1.405 nan 8.250 nan 0.000 0.313 204 G N 0.007 108.699 108.800 -0.181 0.000 2.574 204 G HA2 0.527 4.486 3.960 -0.001 0.000 0.248 204 G HA3 0.527 4.486 3.960 -0.001 0.000 0.248 204 G C 0.871 175.693 174.900 -0.129 0.000 1.422 204 G CA 0.185 45.187 45.100 -0.163 0.000 1.051 204 G HN 1.014 nan 8.290 nan 0.000 0.560 205 I N -4.306 116.173 120.570 -0.152 0.000 4.624 205 I HA 0.491 4.660 4.170 -0.001 0.000 0.327 205 I C -0.477 175.577 176.117 -0.105 0.000 1.295 205 I CA -0.352 60.832 61.300 -0.193 0.000 1.267 205 I CB 0.520 38.304 38.000 -0.360 0.000 1.249 205 I HN 0.063 nan 8.210 nan 0.000 0.440 206 F N 3.107 123.163 119.950 0.176 0.000 2.389 206 F HA 0.311 4.837 4.527 -0.001 0.000 0.337 206 F C 1.393 177.397 175.800 0.341 0.000 1.112 206 F CA -0.366 57.797 58.000 0.270 0.000 1.192 206 F CB 0.464 39.704 39.000 0.400 0.000 1.185 206 F HN -0.033 nan 8.300 nan 0.000 0.552 207 D N 0.074 120.771 120.400 0.495 0.000 2.183 207 D HA -0.021 4.618 4.640 -0.001 0.000 0.205 207 D C 0.526 177.022 176.300 0.327 0.000 0.962 207 D CA 1.073 55.288 54.000 0.358 0.000 0.849 207 D CB 0.294 41.237 40.800 0.238 0.000 0.978 207 D HN 0.460 nan 8.370 nan 0.000 0.488 208 S N -1.115 114.660 115.700 0.125 0.000 2.685 208 S HA 0.303 4.772 4.470 -0.001 0.000 0.282 208 S C 0.690 174.744 174.600 -0.911 0.000 1.159 208 S CA -0.817 57.162 58.200 -0.368 0.000 0.833 208 S CB 2.727 65.826 63.200 -0.167 0.000 1.151 208 S HN -0.107 nan 8.310 nan 0.000 0.485 209 E N 0.577 119.954 120.200 -1.372 0.000 2.077 209 E HA -0.206 4.143 4.350 -0.001 0.000 0.193 209 E C 1.177 177.567 176.600 -0.350 0.000 0.989 209 E CA 1.739 57.416 56.400 -1.204 0.000 0.800 209 E CB -0.226 28.993 29.700 -0.801 0.000 0.746 209 E HN 0.652 nan 8.360 nan 0.000 0.452 210 D N -0.056 120.194 120.400 -0.251 0.000 2.219 210 D HA -0.164 4.475 4.640 -0.001 0.000 0.205 210 D C 1.683 177.950 176.300 -0.055 0.000 0.970 210 D CA 0.819 54.763 54.000 -0.093 0.000 0.851 210 D CB 0.022 40.786 40.800 -0.059 0.000 0.943 210 D HN 0.397 nan 8.370 nan 0.000 0.488 211 E N -0.800 119.370 120.200 -0.051 0.000 2.107 211 E HA -0.154 4.195 4.350 -0.001 0.000 0.191 211 E C 2.013 178.470 176.600 -0.238 0.000 0.982 211 E CA 0.306 56.711 56.400 0.009 0.000 0.809 211 E CB -0.169 29.624 29.700 0.155 0.000 0.756 211 E HN 0.201 nan 8.360 nan 0.000 0.459 212 F N 1.408 121.100 119.950 -0.429 0.000 2.075 212 F HA -0.161 4.365 4.527 -0.001 0.000 0.297 212 F C 1.757 177.400 175.800 -0.261 0.000 1.113 212 F CA 1.468 59.065 58.000 -0.672 0.000 1.218 212 F CB -0.371 38.555 39.000 -0.123 0.000 0.984 212 F HN -0.009 nan 8.300 nan 0.000 0.472 213 L N 0.063 121.008 121.223 -0.464 0.000 2.141 213 L HA -0.156 4.184 4.340 -0.001 0.000 0.209 213 L C 2.134 178.874 176.870 -0.216 0.000 1.094 213 L CA 1.539 56.138 54.840 -0.401 0.000 0.763 213 L CB -0.811 41.205 42.059 -0.072 0.000 0.908 213 L HN 0.186 nan 8.230 nan 0.000 0.437 214 D N -0.761 119.558 120.400 -0.135 0.000 2.144 214 D HA -0.250 4.389 4.640 -0.001 0.000 0.200 214 D C 2.014 178.280 176.300 -0.057 0.000 0.978 214 D CA 1.083 55.081 54.000 -0.003 0.000 0.833 214 D CB 0.034 40.914 40.800 0.133 0.000 0.961 214 D HN 0.276 nan 8.370 nan 0.000 0.470 215 Y N -0.537 119.481 120.300 -0.469 0.000 2.109 215 Y HA -0.112 4.437 4.550 -0.001 0.000 0.285 215 Y C 1.865 177.441 175.900 -0.540 0.000 1.131 215 Y CA 1.740 59.411 58.100 -0.713 0.000 1.121 215 Y CB -0.758 37.079 38.460 -1.039 0.000 0.987 215 Y HN 0.045 nan 8.280 nan 0.000 0.495 216 W N 0.336 121.589 121.300 -0.078 0.000 2.402 216 W HA -0.056 4.604 4.660 -0.001 0.000 0.286 216 W C 2.534 178.959 176.519 -0.156 0.000 1.221 216 W CA 1.216 58.462 57.345 -0.165 0.000 1.257 216 W CB -0.243 28.997 29.460 -0.366 0.000 1.120 216 W HN -0.133 nan 8.180 nan 0.000 0.551 217 R N 0.079 120.598 120.500 0.032 0.000 2.235 217 R HA -0.065 4.274 4.340 -0.001 0.000 0.213 217 R C 1.069 177.389 176.300 0.033 0.000 1.059 217 R CA 0.889 57.008 56.100 0.032 0.000 0.997 217 R CB -0.212 30.096 30.300 0.014 0.000 0.884 217 R HN 0.112 nan 8.270 nan 0.000 0.462 218 N N -0.852 117.848 118.700 -0.001 0.000 2.236 218 N HA -0.049 4.690 4.740 -0.001 0.000 0.196 218 N C -0.810 174.584 175.510 -0.192 0.000 1.114 218 N CA 0.086 53.122 53.050 -0.024 0.000 0.859 218 N CB 0.363 38.875 38.487 0.041 0.000 0.982 218 N HN 0.108 nan 8.380 nan 0.000 0.493 219 Y N 2.330 122.399 120.300 -0.385 0.000 2.496 219 Y HA 0.028 4.577 4.550 -0.001 0.000 0.334 219 Y C 0.545 176.204 175.900 -0.401 0.000 1.080 219 Y CA 0.010 57.743 58.100 -0.612 0.000 1.355 219 Y CB 0.439 38.472 38.460 -0.712 0.000 1.193 219 Y HN -0.124 nan 8.280 nan 0.000 0.523 220 E N 5.712 125.508 120.200 -0.673 0.000 2.283 220 E HA 0.126 4.476 4.350 -0.001 0.000 0.278 220 E C 0.714 177.199 176.600 -0.192 0.000 1.027 220 E CA -0.134 56.053 56.400 -0.356 0.000 0.843 220 E CB 1.191 30.657 29.700 -0.389 0.000 1.062 220 E HN 0.820 nan 8.360 nan 0.000 0.401 221 R N 0.593 121.109 120.500 0.028 0.000 2.075 221 R HA -0.081 4.258 4.340 -0.001 0.000 0.230 221 R C 0.960 177.284 176.300 0.040 0.000 1.140 221 R CA 1.579 57.760 56.100 0.136 0.000 0.928 221 R CB -0.711 29.667 30.300 0.129 0.000 0.834 221 R HN 0.530 nan 8.270 nan 0.000 0.429 222 T N -0.721 113.824 114.554 -0.015 0.000 2.771 222 T HA 0.003 4.352 4.350 -0.001 0.000 0.277 222 T C 1.084 175.738 174.700 -0.078 0.000 0.919 222 T CA 0.112 62.193 62.100 -0.031 0.000 1.163 222 T CB 1.301 70.151 68.868 -0.030 0.000 0.876 222 T HN 0.156 nan 8.240 nan 0.000 0.545 223 S N 2.987 118.653 115.700 -0.056 0.000 2.434 223 S HA -0.299 4.171 4.470 -0.001 0.000 0.243 223 S C 2.410 176.953 174.600 -0.095 0.000 1.045 223 S CA 2.478 60.629 58.200 -0.081 0.000 1.019 223 S CB -0.823 62.361 63.200 -0.027 0.000 0.811 223 S HN 1.011 nan 8.310 nan 0.000 0.485 224 Q N 0.895 120.653 119.800 -0.070 0.000 1.967 224 Q HA 0.085 4.424 4.340 -0.001 0.000 0.202 224 Q C 2.378 178.322 176.000 -0.093 0.000 0.985 224 Q CA 1.695 57.460 55.803 -0.064 0.000 0.839 224 Q CB -1.202 27.511 28.738 -0.043 0.000 0.906 224 Q HN 0.746 nan 8.270 nan 0.000 0.423 225 L N -0.205 120.955 121.223 -0.105 0.000 2.187 225 L HA -0.181 4.158 4.340 -0.001 0.000 0.213 225 L C 2.899 179.640 176.870 -0.216 0.000 1.100 225 L CA 1.769 56.531 54.840 -0.131 0.000 0.765 225 L CB -0.284 41.701 42.059 -0.123 0.000 0.904 225 L HN 0.473 nan 8.230 nan 0.000 0.437 226 R N 0.053 120.388 120.500 -0.274 0.000 2.153 226 R HA -0.123 4.216 4.340 -0.001 0.000 0.218 226 R C 2.070 178.183 176.300 -0.312 0.000 1.072 226 R CA 0.884 56.726 56.100 -0.431 0.000 0.990 226 R CB -0.011 29.976 30.300 -0.522 0.000 0.889 226 R HN 0.252 nan 8.270 nan 0.000 0.452 227 N N 1.477 120.066 118.700 -0.185 0.000 2.069 227 N HA -0.184 4.556 4.740 -0.001 0.000 0.191 227 N C 0.347 175.804 175.510 -0.089 0.000 1.031 227 N CA 1.894 54.876 53.050 -0.113 0.000 0.852 227 N CB -0.127 38.317 38.487 -0.071 0.000 1.018 227 N HN 0.395 nan 8.380 nan 0.000 0.423 228 D N -2.249 118.100 120.400 -0.085 0.000 2.491 228 D HA 0.221 4.861 4.640 -0.001 0.000 0.228 228 D C 0.953 177.228 176.300 -0.042 0.000 1.183 228 D CA 0.215 54.191 54.000 -0.041 0.000 0.827 228 D CB -0.105 40.683 40.800 -0.021 0.000 0.989 228 D HN 0.334 nan 8.370 nan 0.000 0.494 229 K N 0.355 120.677 120.400 -0.131 0.000 2.431 229 K HA 0.450 4.769 4.320 -0.001 0.000 0.213 229 K C 0.034 176.565 176.600 -0.115 0.000 1.258 229 K CA 0.835 57.007 56.287 -0.191 0.000 0.845 229 K CB -0.015 32.237 32.500 -0.413 0.000 1.498 229 K HN 0.530 nan 8.250 nan 0.000 0.451 230 Y N -2.343 117.709 120.300 -0.414 0.000 2.167 230 Y HA 0.360 4.910 4.550 -0.001 0.000 0.318 230 Y C -0.561 175.137 175.900 -0.335 0.000 1.394 230 Y CA -1.015 56.889 58.100 -0.326 0.000 1.505 230 Y CB -0.188 38.059 38.460 -0.356 0.000 1.264 230 Y HN 0.033 nan 8.280 nan 0.000 0.415 231 N N 2.067 120.697 118.700 -0.117 0.000 2.392 231 N HA 0.005 4.744 4.740 -0.001 0.000 0.177 231 N C -0.627 174.945 175.510 0.104 0.000 1.066 231 N CA 1.057 54.045 53.050 -0.105 0.000 0.895 231 N CB 0.273 38.732 38.487 -0.047 0.000 0.988 231 N HN 0.865 nan 8.380 nan 0.000 0.457 232 N N -1.325 117.508 118.700 0.222 0.000 3.039 232 N HA 0.069 4.808 4.740 -0.001 0.000 0.257 232 N C 0.489 176.277 175.510 0.463 0.000 1.497 232 N CA -0.676 52.570 53.050 0.327 0.000 0.861 232 N CB 0.458 39.044 38.487 0.166 0.000 1.479 232 N HN -0.279 nan 8.380 nan 0.000 0.547 233 I N 0.605 121.399 120.570 0.374 0.000 2.113 233 I HA -0.295 3.875 4.170 -0.001 0.000 0.242 233 I C 1.681 177.999 176.117 0.335 0.000 1.064 233 I CA 2.001 63.525 61.300 0.373 0.000 1.320 233 I CB -0.678 37.373 38.000 0.085 0.000 1.028 233 I HN 0.620 nan 8.210 nan 0.000 0.406 234 S N 0.456 116.275 115.700 0.199 0.000 2.392 234 S HA -0.296 4.173 4.470 -0.001 0.000 0.225 234 S C 1.778 176.477 174.600 0.165 0.000 1.041 234 S CA 2.001 60.290 58.200 0.147 0.000 1.100 234 S CB -0.775 62.482 63.200 0.095 0.000 1.029 234 S HN 0.594 nan 8.310 nan 0.000 0.424 235 E N -0.245 120.060 120.200 0.176 0.000 2.396 235 E HA -0.180 4.169 4.350 -0.001 0.000 0.200 235 E C 1.659 178.376 176.600 0.194 0.000 1.023 235 E CA 0.875 57.376 56.400 0.167 0.000 0.857 235 E CB -0.207 29.584 29.700 0.153 0.000 0.775 235 E HN 0.701 nan 8.360 nan 0.000 0.525 236 Y N 1.539 121.878 120.300 0.065 0.000 2.177 236 Y HA -0.034 4.515 4.550 -0.001 0.000 0.291 236 Y C 2.090 177.980 175.900 -0.017 0.000 1.117 236 Y CA 1.187 59.174 58.100 -0.189 0.000 1.114 236 Y CB -0.031 38.376 38.460 -0.089 0.000 1.017 236 Y HN -0.234 nan 8.280 nan 0.000 0.505 237 R N 0.570 121.009 120.500 -0.102 0.000 2.105 237 R HA -0.211 4.128 4.340 -0.001 0.000 0.239 237 R C 2.282 178.498 176.300 -0.140 0.000 1.135 237 R CA 1.410 57.384 56.100 -0.210 0.000 0.967 237 R CB -1.399 28.905 30.300 0.008 0.000 0.861 237 R HN 0.663 nan 8.270 nan 0.000 0.442 238 N N 1.104 119.785 118.700 -0.030 0.000 2.025 238 N HA -0.249 4.490 4.740 -0.001 0.000 0.194 238 N C 1.562 177.061 175.510 -0.018 0.000 1.044 238 N CA 1.582 54.626 53.050 -0.009 0.000 0.851 238 N CB -1.159 37.353 38.487 0.041 0.000 1.036 238 N HN 0.429 nan 8.380 nan 0.000 0.422 239 W N 1.077 122.248 121.300 -0.214 0.000 2.290 239 W HA -0.218 4.441 4.660 -0.001 0.000 0.311 239 W C 1.858 178.208 176.519 -0.281 0.000 1.238 239 W CA 2.054 59.255 57.345 -0.239 0.000 1.255 239 W CB -0.260 28.995 29.460 -0.342 0.000 1.145 239 W HN 0.326 nan 8.180 nan 0.000 0.506 240 I N -0.076 120.299 120.570 -0.325 0.000 2.127 240 I HA -0.304 3.865 4.170 -0.001 0.000 0.241 240 I C 2.773 178.695 176.117 -0.326 0.000 1.075 240 I CA 2.442 63.477 61.300 -0.441 0.000 1.334 240 I CB -2.276 35.478 38.000 -0.409 0.000 1.040 240 I HN 0.322 nan 8.210 nan 0.000 0.405 241 Y N 0.512 120.682 120.300 -0.217 0.000 2.632 241 Y HA 0.124 4.674 4.550 -0.001 0.000 0.301 241 Y C 2.611 178.421 175.900 -0.150 0.000 1.172 241 Y CA 1.426 59.434 58.100 -0.154 0.000 1.328 241 Y CB -1.297 37.104 38.460 -0.098 0.000 1.016 241 Y HN 0.371 nan 8.280 nan 0.000 0.529 242 R N -0.499 119.884 120.500 -0.195 0.000 2.225 242 R HA 0.449 4.789 4.340 -0.001 0.000 0.194 242 R C 2.119 178.286 176.300 -0.222 0.000 0.957 242 R CA 1.025 57.023 56.100 -0.170 0.000 1.042 242 R CB -0.549 29.674 30.300 -0.129 0.000 1.004 242 R HN 1.656 nan 8.270 nan 0.000 0.509 243 G N -0.768 107.828 108.800 -0.340 0.000 2.227 243 G HA2 -0.104 3.855 3.960 -0.001 0.000 0.168 243 G HA3 -0.104 3.855 3.960 -0.001 0.000 0.168 243 G C 0.296 174.896 174.900 -0.499 0.000 1.006 243 G CA 0.093 44.988 45.100 -0.341 0.000 0.684 243 G HN 0.736 nan 8.290 nan 0.000 0.489 244 R N 0.000 119.988 120.500 -0.854 0.000 2.786 244 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 244 R CA 0.000 55.320 56.100 -1.300 0.000 0.921 244 R CB 0.000 29.475 30.300 -1.374 0.000 0.687 244 R HN 0.000 nan 8.270 nan 0.000 0.535