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 2gu8_1_A DATA FIRST_RESID 14 DATA SEQUENCE SVKEFLAKAK EDFLKKWETP SQNTAQLDQF DRIKTLGTGS FGRVMLVKHK DATA SEQUENCE ESGNHYAMKI LDKQKVVKLK QIEHTLNEKR ILQAVNFPFL VKLEFSFKDN DATA SEQUENCE SNLYMVMEYV AGGEMFSHLR RIGRFSEPHA RFYAAQIVLT FEYLHSLDLI DATA SEQUENCE YRDLKPENLL IDEQGYIQVT DFGFAKRVKG RTWXLCGTPE YLAPEIILSK DATA SEQUENCE GYNKAVDWWA LGVLIYEMAA GYPPFFADQP IQIYEKIVSG KVRFPSHFSS DATA SEQUENCE DLKDLLRNLL QVDLTKRFGN LKNGVNDIKN HKWFATTDWI AIYQRKVEAP DATA SEQUENCE FIPKFKGPGD TSNFDDYEEE EIRVXINEKC GKEFTEF 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 14 S HA 0.000 nan 4.470 nan 0.000 0.327 14 S C 0.000 174.630 174.600 0.049 0.000 1.055 14 S CA 0.000 58.213 58.200 0.022 0.000 1.107 14 S CB 0.000 63.212 63.200 0.020 0.000 0.593 15 V N 1.640 121.567 119.914 0.022 0.000 2.252 15 V HA -0.068 4.460 4.120 0.680 0.000 0.249 15 V C 3.044 179.227 176.094 0.148 0.000 1.056 15 V CA 4.015 66.359 62.300 0.073 0.000 1.022 15 V CB -2.359 29.474 31.823 0.017 0.000 0.641 15 V HN 1.682 nan 8.190 nan 0.000 0.445 16 K N -0.250 120.196 120.400 0.077 0.000 2.127 16 K HA -0.276 4.452 4.320 0.680 0.000 0.212 16 K C 2.181 178.824 176.600 0.070 0.000 1.050 16 K CA 3.781 60.104 56.287 0.060 0.000 0.929 16 K CB -1.572 30.946 32.500 0.029 0.000 0.715 16 K HN 1.188 nan 8.250 nan 0.000 0.457 17 E N -0.577 119.677 120.200 0.090 0.000 2.190 17 E HA 0.212 4.970 4.350 0.680 0.000 0.191 17 E C 1.802 178.466 176.600 0.108 0.000 0.978 17 E CA 0.952 57.399 56.400 0.079 0.000 0.839 17 E CB -0.541 29.200 29.700 0.070 0.000 0.787 17 E HN 0.785 nan 8.360 nan 0.000 0.473 18 F N 1.093 121.047 119.950 0.006 0.000 2.113 18 F HA 0.012 4.942 4.527 0.671 0.000 0.297 18 F C 2.137 177.972 175.800 0.059 0.000 1.103 18 F CA 1.496 59.506 58.000 0.017 0.000 1.248 18 F CB -0.125 38.858 39.000 -0.029 0.000 0.999 18 F HN 0.126 nan 8.300 nan 0.000 0.475 19 L N 0.476 121.741 121.223 0.071 0.000 2.079 19 L HA -0.228 4.520 4.340 0.680 0.000 0.210 19 L C 2.904 179.716 176.870 -0.096 0.000 1.081 19 L CA 1.125 55.946 54.840 -0.033 0.000 0.752 19 L CB -1.380 40.734 42.059 0.091 0.000 0.896 19 L HN 0.327 nan 8.230 nan 0.000 0.433 20 A N 0.734 123.526 122.820 -0.046 0.000 1.873 20 A HA -0.312 4.416 4.320 0.680 0.000 0.218 20 A C 2.619 180.170 177.584 -0.055 0.000 1.193 20 A CA 2.907 54.921 52.037 -0.038 0.000 0.629 20 A CB -0.795 18.200 19.000 -0.009 0.000 0.826 20 A HN 0.383 nan 8.150 nan 0.000 0.447 21 K N -0.876 119.473 120.400 -0.084 0.000 2.296 21 K HA 0.445 5.173 4.320 0.680 0.000 0.200 21 K C 2.250 178.791 176.600 -0.098 0.000 1.048 21 K CA 1.515 57.757 56.287 -0.075 0.000 0.966 21 K CB -1.099 31.360 32.500 -0.069 0.000 0.754 21 K HN 0.867 nan 8.250 nan 0.000 0.466 22 A N 1.257 123.963 122.820 -0.190 0.000 1.898 22 A HA -0.086 4.642 4.320 0.680 0.000 0.216 22 A C 2.297 179.879 177.584 -0.002 0.000 1.181 22 A CA 1.993 53.967 52.037 -0.104 0.000 0.620 22 A CB -0.313 18.598 19.000 -0.148 0.000 0.819 22 A HN 0.564 nan 8.150 nan 0.000 0.442 23 K N 0.008 120.374 120.400 -0.056 0.000 2.032 23 K HA -0.186 4.542 4.320 0.680 0.000 0.209 23 K C 1.923 178.575 176.600 0.087 0.000 1.048 23 K CA 1.806 58.084 56.287 -0.015 0.000 0.927 23 K CB -0.167 32.297 32.500 -0.059 0.000 0.712 23 K HN 0.614 nan 8.250 nan 0.000 0.441 24 E N 0.240 120.468 120.200 0.047 0.000 2.106 24 E HA -0.176 4.582 4.350 0.680 0.000 0.192 24 E C 1.655 178.299 176.600 0.073 0.000 0.984 24 E CA 1.226 57.659 56.400 0.054 0.000 0.806 24 E CB -0.056 29.660 29.700 0.026 0.000 0.750 24 E HN 0.382 nan 8.360 nan 0.000 0.458 25 D N 0.571 121.018 120.400 0.079 0.000 2.084 25 D HA -0.166 4.882 4.640 0.680 0.000 0.194 25 D C 1.667 178.052 176.300 0.142 0.000 0.990 25 D CA 0.806 54.862 54.000 0.095 0.000 0.826 25 D CB -0.488 40.369 40.800 0.095 0.000 0.971 25 D HN 0.095 nan 8.370 nan 0.000 0.453 26 F N 1.300 121.273 119.950 0.039 0.000 2.095 26 F HA -0.163 4.772 4.527 0.679 0.000 0.298 26 F C 2.118 177.979 175.800 0.100 0.000 1.104 26 F CA 1.275 59.307 58.000 0.055 0.000 1.232 26 F CB -0.317 38.666 39.000 -0.029 0.000 0.987 26 F HN -0.101 nan 8.300 nan 0.000 0.475 27 L N 0.174 121.461 121.223 0.107 0.000 2.083 27 L HA -0.233 4.515 4.340 0.680 0.000 0.209 27 L C 2.545 179.427 176.870 0.021 0.000 1.083 27 L CA 1.484 56.355 54.840 0.052 0.000 0.752 27 L CB -0.740 41.404 42.059 0.142 0.000 0.899 27 L HN 0.120 nan 8.230 nan 0.000 0.433 28 K N 0.252 120.660 120.400 0.013 0.000 2.009 28 K HA -0.202 4.526 4.320 0.680 0.000 0.210 28 K C 2.168 178.743 176.600 -0.041 0.000 1.049 28 K CA 1.520 57.806 56.287 -0.002 0.000 0.929 28 K CB -0.058 32.447 32.500 0.008 0.000 0.714 28 K HN 0.284 nan 8.250 nan 0.000 0.440 29 K N -0.134 120.224 120.400 -0.069 0.000 2.103 29 K HA -0.149 4.579 4.320 0.680 0.000 0.204 29 K C 1.896 178.409 176.600 -0.146 0.000 1.052 29 K CA 0.952 57.182 56.287 -0.094 0.000 0.945 29 K CB -0.169 32.290 32.500 -0.068 0.000 0.722 29 K HN 0.415 nan 8.250 nan 0.000 0.443 30 W N 2.541 123.549 121.300 -0.487 0.000 2.342 30 W HA -0.208 4.859 4.660 0.679 0.000 0.297 30 W C 0.884 177.248 176.519 -0.259 0.000 1.213 30 W CA 1.586 58.615 57.345 -0.526 0.000 1.251 30 W CB 0.162 29.092 29.460 -0.883 0.000 1.136 30 W HN 0.138 nan 8.180 nan 0.000 0.526 31 E N -1.038 119.060 120.200 -0.169 0.000 2.190 31 E HA -0.032 4.726 4.350 0.680 0.000 0.191 31 E C 0.412 176.899 176.600 -0.187 0.000 0.978 31 E CA 0.813 57.097 56.400 -0.193 0.000 0.839 31 E CB 0.119 29.797 29.700 -0.036 0.000 0.787 31 E HN -0.136 nan 8.360 nan 0.000 0.473 32 T N 2.856 117.323 114.554 -0.145 0.000 3.427 32 T HA 0.254 5.012 4.350 0.680 0.000 0.306 32 T C -2.613 172.016 174.700 -0.117 0.000 1.733 32 T CA -1.254 60.777 62.100 -0.114 0.000 1.599 32 T CB 0.894 69.721 68.868 -0.069 0.000 0.964 32 T HN -0.064 nan 8.240 nan 0.000 0.701 33 P HA 0.251 nan 4.420 nan 0.000 0.271 33 P C -0.104 177.134 177.300 -0.103 0.000 1.216 33 P CA -0.368 62.644 63.100 -0.147 0.000 0.776 33 P CB 0.474 32.054 31.700 -0.201 0.000 0.881 34 S N 2.039 117.690 115.700 -0.083 0.000 2.560 34 S HA 0.187 5.065 4.470 0.680 0.000 0.284 34 S C -0.163 174.396 174.600 -0.067 0.000 1.327 34 S CA -0.507 57.661 58.200 -0.053 0.000 1.055 34 S CB 0.323 63.505 63.200 -0.031 0.000 0.868 34 S HN 0.573 nan 8.310 nan 0.000 0.506 35 Q N 1.241 121.026 119.800 -0.024 0.000 2.309 35 Q HA 0.305 5.053 4.340 0.680 0.000 0.273 35 Q C -0.672 175.366 176.000 0.064 0.000 1.040 35 Q CA -0.464 55.333 55.803 -0.010 0.000 0.834 35 Q CB 1.023 29.751 28.738 -0.016 0.000 1.345 35 Q HN 0.946 nan 8.270 nan 0.000 0.414 36 N N 2.088 120.867 118.700 0.131 0.000 2.756 36 N HA -0.162 4.986 4.740 0.680 0.000 0.248 36 N C -0.367 175.248 175.510 0.175 0.000 1.062 36 N CA 0.852 54.019 53.050 0.195 0.000 0.696 36 N CB -0.537 38.036 38.487 0.142 0.000 0.946 36 N HN 0.756 nan 8.380 nan 0.000 0.548 37 T N -2.170 112.525 114.554 0.234 0.000 3.163 37 T HA 0.648 5.406 4.350 0.680 0.000 0.252 37 T C 0.503 175.335 174.700 0.221 0.000 1.056 37 T CA 0.455 62.693 62.100 0.231 0.000 0.947 37 T CB 0.657 69.695 68.868 0.284 0.000 1.016 37 T HN 0.646 nan 8.240 nan 0.000 0.554 38 A N 0.544 123.437 122.820 0.123 0.000 2.467 38 A HA 0.769 5.498 4.320 0.680 0.000 0.301 38 A C -1.833 175.336 177.584 -0.692 0.000 1.126 38 A CA -1.137 50.773 52.037 -0.211 0.000 0.632 38 A CB 1.185 20.098 19.000 -0.146 0.000 1.331 38 A HN 0.452 nan 8.150 nan 0.000 0.482 39 Q N -0.727 118.532 119.800 -0.902 0.000 2.379 39 Q HA 0.581 5.329 4.340 0.680 0.000 0.278 39 Q C -0.215 175.284 176.000 -0.835 0.000 1.068 39 Q CA -0.667 54.518 55.803 -1.030 0.000 0.816 39 Q CB 1.449 29.905 28.738 -0.471 0.000 1.387 39 Q HN 1.158 nan 8.270 nan 0.000 0.413 40 L N 1.934 122.755 121.223 -0.670 0.000 2.089 40 L HA -0.155 4.593 4.340 0.680 0.000 0.213 40 L C 0.731 177.552 176.870 -0.082 0.000 1.079 40 L CA 2.263 56.963 54.840 -0.232 0.000 0.758 40 L CB -0.375 41.567 42.059 -0.195 0.000 0.891 40 L HN 0.869 nan 8.230 nan 0.000 0.433 41 D N -1.394 118.896 120.400 -0.183 0.000 2.355 41 D HA -0.075 4.973 4.640 0.680 0.000 0.218 41 D C 1.958 178.104 176.300 -0.256 0.000 1.004 41 D CA 0.408 54.310 54.000 -0.163 0.000 0.880 41 D CB 0.070 40.781 40.800 -0.149 0.000 0.911 41 D HN 0.561 nan 8.370 nan 0.000 0.528 42 Q N -0.612 118.933 119.800 -0.424 0.000 2.436 42 Q HA 0.028 4.776 4.340 0.680 0.000 0.209 42 Q C -0.184 175.246 176.000 -0.950 0.000 0.965 42 Q CA 0.536 55.866 55.803 -0.789 0.000 0.910 42 Q CB 0.225 28.293 28.738 -1.117 0.000 0.980 42 Q HN 0.214 nan 8.270 nan 0.000 0.491 43 F N 0.351 120.133 119.950 -0.281 0.000 2.495 43 F HA 0.306 5.241 4.527 0.681 0.000 0.327 43 F C -0.045 175.694 175.800 -0.101 0.000 1.103 43 F CA -1.369 56.532 58.000 -0.165 0.000 0.949 43 F CB 1.455 40.418 39.000 -0.062 0.000 1.142 43 F HN -0.241 nan 8.300 nan 0.000 0.457 44 D N 2.424 122.885 120.400 0.101 0.000 2.198 44 D HA 0.306 5.354 4.640 0.680 0.000 0.245 44 D C -0.218 176.144 176.300 0.104 0.000 1.079 44 D CA -0.404 53.635 54.000 0.065 0.000 0.854 44 D CB 1.287 42.098 40.800 0.018 0.000 1.148 44 D HN 0.391 nan 8.370 nan 0.000 0.456 45 R N 2.992 123.542 120.500 0.083 0.000 2.229 45 R HA 0.428 5.176 4.340 0.680 0.000 0.328 45 R C 0.680 177.019 176.300 0.065 0.000 1.009 45 R CA -0.358 55.790 56.100 0.080 0.000 0.864 45 R CB 1.601 31.944 30.300 0.072 0.000 1.085 45 R HN 0.429 nan 8.270 nan 0.000 0.453 46 I N 1.066 121.674 120.570 0.064 0.000 3.132 46 I HA 0.124 4.702 4.170 0.680 0.000 0.255 46 I C 0.394 176.543 176.117 0.053 0.000 1.118 46 I CA 0.397 61.733 61.300 0.060 0.000 1.463 46 I CB 0.406 38.447 38.000 0.070 0.000 1.356 46 I HN 0.338 nan 8.210 nan 0.000 0.463 47 K N 0.037 120.463 120.400 0.043 0.000 2.527 47 K HA 0.362 5.090 4.320 0.680 0.000 0.260 47 K C -1.139 175.486 176.600 0.041 0.000 0.937 47 K CA -0.501 55.819 56.287 0.054 0.000 0.826 47 K CB 2.128 34.669 32.500 0.068 0.000 1.359 47 K HN -0.170 nan 8.250 nan 0.000 0.434 48 T N 3.966 118.558 114.554 0.064 0.000 2.814 48 T HA 0.211 4.969 4.350 0.680 0.000 0.297 48 T C 0.968 175.692 174.700 0.040 0.000 0.956 48 T CA -0.138 61.976 62.100 0.023 0.000 1.123 48 T CB 0.329 69.214 68.868 0.029 0.000 0.902 48 T HN 0.441 nan 8.240 nan 0.000 0.528 49 L N 2.157 123.321 121.223 -0.100 0.000 2.616 49 L HA 0.455 5.203 4.340 0.680 0.000 0.229 49 L C 1.220 177.972 176.870 -0.198 0.000 1.110 49 L CA -0.289 54.470 54.840 -0.134 0.000 0.884 49 L CB 0.140 41.946 42.059 -0.422 0.000 1.115 49 L HN 0.803 nan 8.230 nan 0.000 0.481 50 G N -0.309 108.160 108.800 -0.553 0.000 2.355 50 G HA2 0.432 4.800 3.960 0.680 0.000 0.296 50 G HA3 0.432 4.800 3.960 0.680 0.000 0.296 50 G C -1.207 173.309 174.900 -0.641 0.000 1.507 50 G CA -0.162 44.479 45.100 -0.764 0.000 0.823 50 G HN -0.129 nan 8.290 nan 0.000 0.569 51 T N -1.979 112.257 114.554 -0.530 0.000 2.903 51 T HA 0.920 5.678 4.350 0.680 0.000 0.299 51 T C 0.179 174.760 174.700 -0.197 0.000 1.093 51 T CA -0.019 61.905 62.100 -0.294 0.000 1.002 51 T CB 2.137 70.877 68.868 -0.213 0.000 1.127 51 T HN 1.986 nan 8.240 nan 0.000 0.488 52 G N -0.016 108.671 108.800 -0.189 0.000 2.866 52 G HA2 0.529 4.897 3.960 0.680 0.000 0.289 52 G HA3 0.529 4.897 3.960 0.680 0.000 0.289 52 G C 0.584 175.314 174.900 -0.284 0.000 1.396 52 G CA -0.336 44.614 45.100 -0.250 0.000 0.848 52 G HN 0.649 nan 8.290 nan 0.000 0.515 53 S N -0.692 114.751 115.700 -0.429 0.000 2.380 53 S HA -0.204 4.674 4.470 0.680 0.000 0.229 53 S C 1.467 175.934 174.600 -0.222 0.000 1.050 53 S CA 2.605 60.582 58.200 -0.372 0.000 1.100 53 S CB -0.541 62.323 63.200 -0.559 0.000 0.984 53 S HN 0.644 nan 8.310 nan 0.000 0.434 54 F N -0.464 119.455 119.950 -0.051 0.000 2.791 54 F HA 0.720 5.654 4.527 0.678 0.000 0.308 54 F C 0.634 176.374 175.800 -0.099 0.000 1.138 54 F CA -0.272 57.689 58.000 -0.065 0.000 1.294 54 F CB 0.211 39.177 39.000 -0.057 0.000 0.975 54 F HN 0.295 nan 8.300 nan 0.000 0.512 55 G N 1.284 110.124 108.800 0.067 0.000 2.360 55 G HA2 0.458 4.826 3.960 0.680 0.000 0.276 55 G HA3 0.458 4.826 3.960 0.680 0.000 0.276 55 G C -1.822 173.044 174.900 -0.058 0.000 1.256 55 G CA -0.996 44.111 45.100 0.011 0.000 0.890 55 G HN 0.443 nan 8.290 nan 0.000 0.486 56 R N -1.722 118.740 120.500 -0.065 0.000 2.817 56 R HA 0.831 5.579 4.340 0.680 0.000 0.268 56 R C -1.742 174.508 176.300 -0.084 0.000 1.027 56 R CA -0.874 55.163 56.100 -0.105 0.000 0.928 56 R CB 1.763 32.003 30.300 -0.100 0.000 1.228 56 R HN 0.587 nan 8.270 nan 0.000 0.469 57 V N 1.838 121.683 119.914 -0.115 0.000 2.495 57 V HA 0.502 5.030 4.120 0.680 0.000 0.298 57 V C -0.261 175.789 176.094 -0.074 0.000 1.031 57 V CA -0.686 61.570 62.300 -0.072 0.000 0.871 57 V CB 1.684 33.468 31.823 -0.065 0.000 0.988 57 V HN 0.648 nan 8.190 nan 0.000 0.432 58 M N 4.485 124.070 119.600 -0.026 0.000 2.464 58 M HA 0.490 5.378 4.480 0.680 0.000 0.308 58 M C -1.039 175.259 176.300 -0.003 0.000 1.127 58 M CA -0.965 54.325 55.300 -0.015 0.000 0.913 58 M CB 2.254 34.863 32.600 0.015 0.000 1.689 58 M HN 0.472 nan 8.290 nan 0.000 0.445 59 L N 4.384 125.587 121.223 -0.033 0.000 2.455 59 L HA 0.432 5.180 4.340 0.680 0.000 0.272 59 L C -0.642 176.241 176.870 0.022 0.000 1.174 59 L CA 0.142 54.938 54.840 -0.074 0.000 0.869 59 L CB 0.576 42.531 42.059 -0.173 0.000 1.130 59 L HN 0.539 nan 8.230 nan 0.000 0.474 60 V N 2.341 122.307 119.914 0.086 0.000 3.040 60 V HA 0.654 5.182 4.120 0.680 0.000 0.312 60 V C -0.783 175.432 176.094 0.201 0.000 1.115 60 V CA -1.109 61.286 62.300 0.159 0.000 0.998 60 V CB 1.812 33.742 31.823 0.179 0.000 1.042 60 V HN 0.853 nan 8.190 nan 0.000 0.433 61 K N 1.446 121.937 120.400 0.152 0.000 2.274 61 K HA 0.426 5.154 4.320 0.680 0.000 0.262 61 K C -0.880 175.814 176.600 0.157 0.000 0.961 61 K CA -0.636 55.647 56.287 -0.007 0.000 0.833 61 K CB 1.025 33.400 32.500 -0.210 0.000 1.102 61 K HN 1.091 nan 8.250 nan 0.000 0.436 62 H N 3.732 122.904 119.070 0.169 0.000 2.955 62 H HA 0.043 5.007 4.556 0.681 0.000 0.290 62 H C 0.614 175.866 175.328 -0.127 0.000 1.047 62 H CA 0.664 56.722 56.048 0.017 0.000 1.484 62 H CB 0.896 30.800 29.762 0.237 0.000 1.501 62 H HN 0.649 nan 8.280 nan 0.000 0.521 63 K N 3.003 123.122 120.400 -0.468 0.000 2.026 63 K HA -0.126 4.602 4.320 0.680 0.000 0.208 63 K C 1.454 177.972 176.600 -0.136 0.000 1.048 63 K CA 1.420 57.551 56.287 -0.260 0.000 0.929 63 K CB 0.228 32.548 32.500 -0.299 0.000 0.713 63 K HN 0.671 nan 8.250 nan 0.000 0.439 64 E N 0.116 120.241 120.200 -0.126 0.000 2.358 64 E HA -0.062 4.696 4.350 0.680 0.000 0.195 64 E C 1.805 178.465 176.600 0.101 0.000 1.010 64 E CA 0.984 57.386 56.400 0.004 0.000 0.856 64 E CB 0.392 30.082 29.700 -0.017 0.000 0.795 64 E HN 0.311 nan 8.360 nan 0.000 0.504 65 S N -1.441 114.398 115.700 0.232 0.000 2.505 65 S HA 0.218 5.096 4.470 0.680 0.000 0.216 65 S C 1.727 176.364 174.600 0.062 0.000 1.018 65 S CA 0.673 58.945 58.200 0.119 0.000 0.911 65 S CB 0.568 63.815 63.200 0.078 0.000 0.818 65 S HN 0.211 nan 8.310 nan 0.000 0.497 66 G N 2.024 110.851 108.800 0.045 0.000 2.196 66 G HA2 -0.283 4.085 3.960 0.680 0.000 0.268 66 G HA3 -0.283 4.085 3.960 0.680 0.000 0.268 66 G C -0.131 174.698 174.900 -0.117 0.000 0.975 66 G CA 0.263 45.337 45.100 -0.043 0.000 0.648 66 G HN 0.563 nan 8.290 nan 0.000 0.538 67 N N 1.002 119.671 118.700 -0.052 0.000 2.454 67 N HA 0.299 5.447 4.740 0.680 0.000 0.260 67 N C 0.220 175.516 175.510 -0.357 0.000 1.218 67 N CA 0.299 53.241 53.050 -0.181 0.000 0.904 67 N CB 0.235 38.618 38.487 -0.174 0.000 1.065 67 N HN 0.491 nan 8.380 nan 0.000 0.462 68 H N 1.325 120.239 119.070 -0.260 0.000 2.582 68 H HA 0.306 5.270 4.556 0.679 0.000 0.345 68 H C -0.469 174.611 175.328 -0.414 0.000 1.104 68 H CA 0.332 56.245 56.048 -0.225 0.000 1.390 68 H CB 0.483 30.122 29.762 -0.205 0.000 1.461 68 H HN 0.450 nan 8.280 nan 0.000 0.551 69 Y N -0.232 120.218 120.300 0.250 0.000 2.634 69 Y HA 0.589 5.544 4.550 0.674 0.000 0.340 69 Y C -0.364 175.637 175.900 0.170 0.000 1.058 69 Y CA -1.387 56.866 58.100 0.255 0.000 1.081 69 Y CB 1.488 40.118 38.460 0.284 0.000 1.295 69 Y HN 0.682 nan 8.280 nan 0.000 0.487 70 A N 2.313 125.365 122.820 0.388 0.000 2.271 70 A HA 0.663 5.391 4.320 0.680 0.000 0.317 70 A C -0.854 176.821 177.584 0.152 0.000 1.245 70 A CA -0.625 51.553 52.037 0.235 0.000 0.857 70 A CB 0.328 19.479 19.000 0.251 0.000 1.175 70 A HN 0.770 nan 8.150 nan 0.000 0.512 71 M N 3.801 123.446 119.600 0.075 0.000 2.072 71 M HA 0.379 5.267 4.480 0.680 0.000 0.331 71 M C -0.505 175.811 176.300 0.028 0.000 1.004 71 M CA -0.418 54.896 55.300 0.023 0.000 0.952 71 M CB 0.731 33.305 32.600 -0.043 0.000 1.511 71 M HN 0.662 nan 8.290 nan 0.000 0.422 72 K N 5.888 126.304 120.400 0.026 0.000 2.258 72 K HA 0.484 5.212 4.320 0.680 0.000 0.284 72 K C -1.487 175.088 176.600 -0.041 0.000 1.051 72 K CA -0.263 56.028 56.287 0.007 0.000 0.923 72 K CB 0.618 33.140 32.500 0.037 0.000 1.046 72 K HN 0.759 nan 8.250 nan 0.000 0.474 73 I N 6.173 126.695 120.570 -0.079 0.000 2.362 73 I HA 0.269 4.847 4.170 0.680 0.000 0.289 73 I C -0.675 175.308 176.117 -0.222 0.000 0.994 73 I CA -0.739 60.423 61.300 -0.230 0.000 1.158 73 I CB 1.348 39.279 38.000 -0.116 0.000 1.315 73 I HN 0.379 nan 8.210 nan 0.000 0.451 74 L N 5.205 126.203 121.223 -0.374 0.000 2.319 74 L HA 0.380 5.128 4.340 0.680 0.000 0.281 74 L C -0.292 176.336 176.870 -0.404 0.000 1.005 74 L CA -0.663 54.007 54.840 -0.283 0.000 0.828 74 L CB 1.533 43.379 42.059 -0.355 0.000 1.227 74 L HN 0.560 nan 8.230 nan 0.000 0.415 75 D N 3.755 124.014 120.400 -0.235 0.000 2.363 75 D HA 0.005 5.054 4.640 0.680 0.000 0.263 75 D C 0.973 177.084 176.300 -0.315 0.000 1.258 75 D CA 0.227 54.086 54.000 -0.234 0.000 0.907 75 D CB 1.090 41.834 40.800 -0.092 0.000 1.107 75 D HN 0.488 nan 8.370 nan 0.000 0.495 76 K N 2.743 122.879 120.400 -0.440 0.000 2.044 76 K HA -0.234 4.494 4.320 0.680 0.000 0.210 76 K C 1.956 178.462 176.600 -0.157 0.000 1.049 76 K CA 1.341 57.306 56.287 -0.537 0.000 0.927 76 K CB 0.089 32.200 32.500 -0.649 0.000 0.713 76 K HN 0.553 nan 8.250 nan 0.000 0.443 77 Q N 0.909 120.657 119.800 -0.086 0.000 2.030 77 Q HA -0.191 4.557 4.340 0.680 0.000 0.204 77 Q C 2.062 178.072 176.000 0.017 0.000 0.986 77 Q CA 1.650 57.452 55.803 -0.003 0.000 0.843 77 Q CB -0.140 28.595 28.738 -0.006 0.000 0.904 77 Q HN 0.299 nan 8.270 nan 0.000 0.420 78 K N 0.135 120.539 120.400 0.006 0.000 2.063 78 K HA -0.138 4.590 4.320 0.680 0.000 0.208 78 K C 2.154 178.807 176.600 0.088 0.000 1.048 78 K CA 1.424 57.752 56.287 0.068 0.000 0.928 78 K CB -0.256 32.311 32.500 0.112 0.000 0.713 78 K HN 0.028 nan 8.250 nan 0.000 0.442 79 V N 1.277 121.154 119.914 -0.062 0.000 2.287 79 V HA -0.252 4.276 4.120 0.680 0.000 0.248 79 V C 2.329 178.455 176.094 0.054 0.000 1.053 79 V CA 1.654 63.850 62.300 -0.174 0.000 1.027 79 V CB -0.390 31.215 31.823 -0.362 0.000 0.646 79 V HN 0.106 nan 8.190 nan 0.000 0.447 80 V N 1.128 121.108 119.914 0.109 0.000 2.343 80 V HA -0.279 4.249 4.120 0.680 0.000 0.247 80 V C 2.508 178.650 176.094 0.079 0.000 1.051 80 V CA 2.443 64.804 62.300 0.101 0.000 1.036 80 V CB -0.834 31.053 31.823 0.107 0.000 0.654 80 V HN 0.773 nan 8.190 nan 0.000 0.451 81 K N 0.372 120.821 120.400 0.081 0.000 2.288 81 K HA -0.050 4.678 4.320 0.680 0.000 0.201 81 K C 1.688 178.347 176.600 0.098 0.000 1.048 81 K CA 1.363 57.696 56.287 0.077 0.000 0.956 81 K CB -0.277 32.261 32.500 0.065 0.000 0.746 81 K HN 0.423 nan 8.250 nan 0.000 0.461 82 L N 1.235 122.542 121.223 0.140 0.000 2.627 82 L HA 0.141 4.889 4.340 0.680 0.000 0.233 82 L C 0.012 176.981 176.870 0.165 0.000 1.144 82 L CA 0.099 55.040 54.840 0.169 0.000 0.892 82 L CB -0.370 41.845 42.059 0.261 0.000 1.039 82 L HN 0.170 nan 8.230 nan 0.000 0.442 83 K N 0.088 120.567 120.400 0.132 0.000 3.071 83 K HA -0.213 4.515 4.320 0.680 0.000 0.265 83 K C 0.286 177.008 176.600 0.204 0.000 1.060 83 K CA 0.236 56.601 56.287 0.129 0.000 0.767 83 K CB -0.925 31.642 32.500 0.111 0.000 1.241 83 K HN 0.309 nan 8.250 nan 0.000 0.486 84 Q N -0.420 119.506 119.800 0.210 0.000 2.189 84 Q HA 0.225 4.973 4.340 0.680 0.000 0.221 84 Q C 1.470 177.591 176.000 0.201 0.000 0.848 84 Q CA 0.027 56.012 55.803 0.303 0.000 1.007 84 Q CB 0.262 29.189 28.738 0.315 0.000 1.116 84 Q HN 0.491 nan 8.270 nan 0.000 0.481 85 I N 0.488 121.116 120.570 0.096 0.000 2.099 85 I HA -0.287 4.291 4.170 0.680 0.000 0.239 85 I C 2.074 178.199 176.117 0.014 0.000 1.066 85 I CA 1.197 62.481 61.300 -0.025 0.000 1.324 85 I CB -0.095 37.748 38.000 -0.263 0.000 1.037 85 I HN 0.143 nan 8.210 nan 0.000 0.401 86 E N 0.296 120.484 120.200 -0.020 0.000 2.118 86 E HA -0.225 4.533 4.350 0.680 0.000 0.195 86 E C 2.141 178.736 176.600 -0.008 0.000 0.992 86 E CA 1.303 57.670 56.400 -0.054 0.000 0.804 86 E CB -0.480 29.132 29.700 -0.148 0.000 0.741 86 E HN 0.598 nan 8.360 nan 0.000 0.458 87 H N -0.107 119.060 119.070 0.161 0.000 2.353 87 H HA -0.036 4.927 4.556 0.679 0.000 0.300 87 H C 2.080 177.540 175.328 0.220 0.000 1.090 87 H CA 1.664 57.849 56.048 0.228 0.000 1.327 87 H CB -0.170 29.781 29.762 0.315 0.000 1.383 87 H HN 0.124 nan 8.280 nan 0.000 0.508 88 T N 1.325 116.048 114.554 0.281 0.000 2.857 88 T HA -0.023 4.735 4.350 0.680 0.000 0.266 88 T C 2.420 177.307 174.700 0.311 0.000 1.048 88 T CA 0.439 62.684 62.100 0.241 0.000 1.139 88 T CB -0.116 68.822 68.868 0.118 0.000 0.874 88 T HN 0.157 nan 8.240 nan 0.000 0.455 89 L N 0.985 122.367 121.223 0.266 0.000 2.056 89 L HA -0.070 4.678 4.340 0.680 0.000 0.207 89 L C 2.581 179.559 176.870 0.181 0.000 1.078 89 L CA 0.807 55.787 54.840 0.235 0.000 0.749 89 L CB -0.611 41.530 42.059 0.137 0.000 0.901 89 L HN 0.165 nan 8.230 nan 0.000 0.433 90 N N 0.302 119.122 118.700 0.201 0.000 2.036 90 N HA -0.260 4.888 4.740 0.680 0.000 0.195 90 N C 1.726 177.420 175.510 0.307 0.000 1.037 90 N CA 1.636 54.845 53.050 0.265 0.000 0.855 90 N CB -0.310 38.344 38.487 0.279 0.000 1.033 90 N HN 0.395 nan 8.380 nan 0.000 0.423 91 E N 0.972 121.363 120.200 0.318 0.000 2.048 91 E HA -0.247 4.511 4.350 0.680 0.000 0.202 91 E C 1.918 178.659 176.600 0.234 0.000 1.021 91 E CA 1.472 58.074 56.400 0.336 0.000 0.825 91 E CB -0.009 29.889 29.700 0.330 0.000 0.756 91 E HN 0.122 nan 8.360 nan 0.000 0.454 92 K N 0.886 121.391 120.400 0.176 0.000 2.057 92 K HA -0.194 4.534 4.320 0.680 0.000 0.206 92 K C 2.325 178.909 176.600 -0.026 0.000 1.050 92 K CA 1.422 57.717 56.287 0.012 0.000 0.935 92 K CB -0.290 32.078 32.500 -0.220 0.000 0.715 92 K HN 0.079 nan 8.250 nan 0.000 0.439 93 R N 0.453 120.964 120.500 0.019 0.000 2.091 93 R HA -0.071 4.677 4.340 0.680 0.000 0.238 93 R C 2.439 178.857 176.300 0.198 0.000 1.136 93 R CA 1.585 57.695 56.100 0.017 0.000 0.959 93 R CB -0.207 30.065 30.300 -0.046 0.000 0.856 93 R HN 0.216 nan 8.270 nan 0.000 0.437 94 I N 0.228 120.996 120.570 0.330 0.000 2.286 94 I HA -0.240 4.338 4.170 0.680 0.000 0.245 94 I C 1.844 178.087 176.117 0.211 0.000 1.104 94 I CA 0.511 62.059 61.300 0.414 0.000 1.397 94 I CB -0.108 38.166 38.000 0.456 0.000 1.072 94 I HN 0.190 nan 8.210 nan 0.000 0.417 95 L N 0.817 122.075 121.223 0.059 0.000 2.217 95 L HA -0.174 4.574 4.340 0.680 0.000 0.211 95 L C 2.467 179.325 176.870 -0.020 0.000 1.107 95 L CA 1.758 56.546 54.840 -0.085 0.000 0.783 95 L CB -0.928 41.060 42.059 -0.120 0.000 0.919 95 L HN 0.413 nan 8.230 nan 0.000 0.442 96 Q N -1.880 117.921 119.800 0.002 0.000 2.378 96 Q HA 0.089 4.837 4.340 0.680 0.000 0.205 96 Q C 1.778 177.791 176.000 0.021 0.000 0.954 96 Q CA 1.289 57.083 55.803 -0.016 0.000 0.901 96 Q CB -0.410 28.294 28.738 -0.056 0.000 0.981 96 Q HN 0.270 nan 8.270 nan 0.000 0.483 97 A N 0.794 123.663 122.820 0.083 0.000 2.063 97 A HA 0.324 5.052 4.320 0.680 0.000 0.211 97 A C 1.034 178.794 177.584 0.294 0.000 1.177 97 A CA 0.351 52.442 52.037 0.091 0.000 0.759 97 A CB -0.084 18.854 19.000 -0.104 0.000 0.857 97 A HN 0.304 nan 8.150 nan 0.000 0.468 98 V N -1.427 118.702 119.914 0.359 0.000 3.295 98 V HA 0.653 5.181 4.120 0.680 0.000 0.308 98 V C -0.413 175.852 176.094 0.286 0.000 1.068 98 V CA -0.444 62.122 62.300 0.444 0.000 1.062 98 V CB 1.176 33.249 31.823 0.417 0.000 1.162 98 V HN 0.445 nan 8.190 nan 0.000 0.456 99 N N 0.581 119.467 118.700 0.311 0.000 2.905 99 N HA 0.466 5.614 4.740 0.680 0.000 0.255 99 N C -1.749 173.760 175.510 -0.002 0.000 1.199 99 N CA -0.339 52.784 53.050 0.122 0.000 0.911 99 N CB 1.209 39.771 38.487 0.125 0.000 1.550 99 N HN 0.894 nan 8.380 nan 0.000 0.599 100 F N 4.025 123.792 119.950 -0.304 0.000 2.703 100 F HA 0.548 5.460 4.527 0.641 0.000 0.308 100 F C -1.923 173.632 175.800 -0.408 0.000 1.126 100 F CA -1.565 56.158 58.000 -0.460 0.000 0.959 100 F CB 1.849 40.344 39.000 -0.841 0.000 1.297 100 F HN 0.252 nan 8.300 nan 0.000 0.441 101 P HA -0.090 nan 4.420 nan 0.000 0.218 101 P C 0.535 177.360 177.300 -0.791 0.000 1.148 101 P CA 1.555 63.945 63.100 -1.184 0.000 0.822 101 P CB -0.005 30.458 31.700 -2.061 0.000 0.784 102 F N -1.480 118.455 119.950 -0.025 0.000 2.668 102 F HA 0.287 4.876 4.527 0.104 0.000 0.297 102 F C 0.726 176.623 175.800 0.162 0.000 1.124 102 F CA -0.392 57.675 58.000 0.111 0.000 1.353 102 F CB -0.653 38.446 39.000 0.164 0.000 0.992 102 F HN -0.205 nan 8.300 nan 0.000 0.524 103 L N 0.732 122.087 121.223 0.221 0.000 2.365 103 L HA 0.517 5.265 4.340 0.680 0.000 0.273 103 L C -0.048 176.895 176.870 0.122 0.000 1.000 103 L CA -1.550 53.418 54.840 0.214 0.000 0.819 103 L CB 2.183 44.359 42.059 0.195 0.000 1.284 103 L HN -0.134 nan 8.230 nan 0.000 0.418 104 V N 0.241 120.240 119.914 0.141 0.000 2.928 104 V HA 0.069 4.597 4.120 0.680 0.000 0.307 104 V C -0.151 175.965 176.094 0.038 0.000 1.105 104 V CA -0.347 62.015 62.300 0.103 0.000 1.223 104 V CB -0.026 31.882 31.823 0.142 0.000 0.930 104 V HN 0.701 nan 8.190 nan 0.000 0.499 105 K N 4.444 124.869 120.400 0.042 0.000 2.240 105 K HA 0.630 5.358 4.320 0.680 0.000 0.271 105 K C -0.669 175.934 176.600 0.006 0.000 1.018 105 K CA -0.538 55.755 56.287 0.011 0.000 0.874 105 K CB 1.413 33.918 32.500 0.010 0.000 1.098 105 K HN 0.733 nan 8.250 nan 0.000 0.458 106 L N 3.689 124.893 121.223 -0.032 0.000 2.283 106 L HA 0.154 4.902 4.340 0.680 0.000 0.287 106 L C 0.630 177.416 176.870 -0.139 0.000 1.073 106 L CA 0.656 55.466 54.840 -0.051 0.000 0.822 106 L CB 0.390 42.422 42.059 -0.044 0.000 1.186 106 L HN 0.620 nan 8.230 nan 0.000 0.436 107 E N 4.454 124.501 120.200 -0.255 0.000 2.075 107 E HA 0.101 4.859 4.350 0.680 0.000 0.190 107 E C -0.388 175.724 176.600 -0.814 0.000 0.969 107 E CA 1.102 57.106 56.400 -0.660 0.000 0.815 107 E CB 0.071 29.150 29.700 -1.034 0.000 0.776 107 E HN 0.489 nan 8.360 nan 0.000 0.457 108 F N -0.226 119.717 119.950 -0.011 0.000 2.603 108 F HA 0.424 5.363 4.527 0.686 0.000 0.317 108 F C -0.005 175.853 175.800 0.096 0.000 1.066 108 F CA -1.129 56.925 58.000 0.090 0.000 0.941 108 F CB 1.956 41.087 39.000 0.219 0.000 1.291 108 F HN -0.258 nan 8.300 nan 0.000 0.472 109 S N 1.367 117.284 115.700 0.360 0.000 2.537 109 S HA 0.917 5.795 4.470 0.680 0.000 0.270 109 S C -1.365 173.463 174.600 0.379 0.000 1.142 109 S CA -0.685 57.634 58.200 0.199 0.000 0.870 109 S CB 2.051 65.243 63.200 -0.013 0.000 1.112 109 S HN 0.950 nan 8.310 nan 0.000 0.466 110 F N -1.043 119.118 119.950 0.353 0.000 3.250 110 F HA 0.850 5.785 4.527 0.680 0.000 0.326 110 F C -1.572 174.508 175.800 0.466 0.000 1.154 110 F CA -1.028 57.166 58.000 0.323 0.000 0.870 110 F CB 0.772 39.881 39.000 0.182 0.000 1.476 110 F HN 0.922 nan 8.300 nan 0.000 0.491 111 K N -0.130 120.594 120.400 0.541 0.000 2.575 111 K HA 0.654 5.382 4.320 0.680 0.000 0.279 111 K C -2.344 174.482 176.600 0.377 0.000 0.969 111 K CA -0.641 55.846 56.287 0.334 0.000 0.868 111 K CB 2.938 35.501 32.500 0.106 0.000 1.457 111 K HN 0.813 nan 8.250 nan 0.000 0.426 112 D N -0.348 120.224 120.400 0.288 0.000 2.898 112 D HA 0.183 5.231 4.640 0.680 0.000 0.266 112 D C 0.305 176.657 176.300 0.087 0.000 1.173 112 D CA -0.629 53.496 54.000 0.209 0.000 1.078 112 D CB 0.104 41.058 40.800 0.257 0.000 1.326 112 D HN 0.634 nan 8.370 nan 0.000 0.622 113 N N -1.040 117.701 118.700 0.069 0.000 2.223 113 N HA -0.084 5.064 4.740 0.680 0.000 0.185 113 N C 1.069 176.570 175.510 -0.015 0.000 1.016 113 N CA 1.053 54.120 53.050 0.029 0.000 0.863 113 N CB 0.045 38.551 38.487 0.032 0.000 0.983 113 N HN 0.171 nan 8.380 nan 0.000 0.429 114 S N -0.628 115.057 115.700 -0.025 0.000 2.527 114 S HA 0.187 5.065 4.470 0.680 0.000 0.227 114 S C 0.092 174.566 174.600 -0.210 0.000 1.059 114 S CA -0.078 58.072 58.200 -0.083 0.000 0.919 114 S CB 0.400 63.579 63.200 -0.036 0.000 0.805 114 S HN 0.248 nan 8.310 nan 0.000 0.500 115 N N 0.581 119.118 118.700 -0.272 0.000 2.321 115 N HA 0.507 5.655 4.740 0.680 0.000 0.290 115 N C -1.351 173.711 175.510 -0.747 0.000 1.212 115 N CA -0.477 52.230 53.050 -0.572 0.000 0.767 115 N CB 1.395 39.418 38.487 -0.772 0.000 1.494 115 N HN 0.061 nan 8.380 nan 0.000 0.479 116 L N 0.685 121.336 121.223 -0.954 0.000 2.375 116 L HA 0.557 5.305 4.340 0.680 0.000 0.268 116 L C -0.976 175.303 176.870 -0.984 0.000 1.058 116 L CA -0.710 53.525 54.840 -1.009 0.000 0.803 116 L CB 0.512 41.732 42.059 -1.398 0.000 1.212 116 L HN 0.432 nan 8.230 nan 0.000 0.451 117 Y N 1.110 121.146 120.300 -0.439 0.000 2.457 117 Y HA 0.599 5.556 4.550 0.678 0.000 0.343 117 Y C -0.358 175.362 175.900 -0.300 0.000 0.994 117 Y CA -0.687 57.115 58.100 -0.497 0.000 1.031 117 Y CB 2.153 39.930 38.460 -1.137 0.000 1.246 117 Y HN 0.382 nan 8.280 nan 0.000 0.449 118 M N 4.005 123.593 119.600 -0.021 0.000 2.204 118 M HA 0.512 5.400 4.480 0.680 0.000 0.293 118 M C -1.553 174.758 176.300 0.019 0.000 0.994 118 M CA -0.843 54.479 55.300 0.037 0.000 0.925 118 M CB 2.081 34.741 32.600 0.100 0.000 1.577 118 M HN 0.296 nan 8.290 nan 0.000 0.439 119 V N 4.804 124.737 119.914 0.031 0.000 2.347 119 V HA 0.537 5.066 4.120 0.680 0.000 0.280 119 V C -0.136 175.983 176.094 0.043 0.000 1.021 119 V CA -0.248 62.068 62.300 0.028 0.000 0.847 119 V CB 1.296 33.136 31.823 0.029 0.000 0.990 119 V HN 0.897 nan 8.190 nan 0.000 0.444 120 M N 2.531 122.208 119.600 0.127 0.000 2.724 120 M HA 0.493 5.381 4.480 0.680 0.000 0.310 120 M C 0.049 176.554 176.300 0.343 0.000 1.217 120 M CA -0.622 54.776 55.300 0.164 0.000 0.894 120 M CB 2.038 34.721 32.600 0.139 0.000 1.719 120 M HN 0.647 nan 8.290 nan 0.000 0.479 121 E N 1.082 121.458 120.200 0.292 0.000 2.452 121 E HA -0.079 4.679 4.350 0.680 0.000 0.261 121 E C -1.577 175.200 176.600 0.295 0.000 0.987 121 E CA 0.042 56.632 56.400 0.318 0.000 0.926 121 E CB 0.588 30.393 29.700 0.174 0.000 0.934 121 E HN 0.481 nan 8.360 nan 0.000 0.452 122 Y N 4.375 124.767 120.300 0.155 0.000 2.335 122 Y HA 0.296 5.265 4.550 0.697 0.000 0.331 122 Y C -0.928 175.055 175.900 0.138 0.000 1.094 122 Y CA -0.577 57.604 58.100 0.136 0.000 1.253 122 Y CB 0.877 39.404 38.460 0.111 0.000 1.203 122 Y HN 0.225 nan 8.280 nan 0.000 0.508 123 V N 7.894 127.517 119.914 -0.484 0.000 2.304 123 V HA 0.388 4.916 4.120 0.680 0.000 0.278 123 V C 0.646 176.522 176.094 -0.364 0.000 1.018 123 V CA 0.019 62.158 62.300 -0.268 0.000 0.814 123 V CB 0.443 32.289 31.823 0.037 0.000 1.021 123 V HN 1.018 nan 8.190 nan 0.000 0.440 124 A N 3.544 126.154 122.820 -0.351 0.000 2.123 124 A HA 0.185 4.913 4.320 0.680 0.000 0.214 124 A C 2.072 179.853 177.584 0.329 0.000 1.152 124 A CA 1.145 53.133 52.037 -0.081 0.000 0.728 124 A CB -0.128 18.922 19.000 0.083 0.000 0.814 124 A HN 0.904 nan 8.150 nan 0.000 0.464 125 G N -0.899 108.102 108.800 0.335 0.000 2.848 125 G HA2 0.424 4.792 3.960 0.680 0.000 0.208 125 G HA3 0.424 4.792 3.960 0.680 0.000 0.208 125 G C 0.925 175.905 174.900 0.133 0.000 1.152 125 G CA 0.644 45.946 45.100 0.336 0.000 0.789 125 G HN 1.580 nan 8.290 nan 0.000 0.531 126 G N -0.419 108.207 108.800 -0.289 0.000 2.710 126 G HA2 -0.107 4.261 3.960 0.680 0.000 0.668 126 G HA3 -0.107 4.261 3.960 0.680 0.000 0.668 126 G C -0.586 174.272 174.900 -0.069 0.000 1.320 126 G CA -0.592 44.093 45.100 -0.691 0.000 0.860 126 G HN 0.433 nan 8.290 nan 0.000 0.538 127 E N -0.128 120.062 120.200 -0.018 0.000 2.343 127 E HA 0.457 5.215 4.350 0.680 0.000 0.269 127 E C 1.723 178.463 176.600 0.232 0.000 1.047 127 E CA -0.219 56.291 56.400 0.183 0.000 0.874 127 E CB 1.181 31.023 29.700 0.237 0.000 1.033 127 E HN 0.568 nan 8.360 nan 0.000 0.409 128 M N 2.648 122.382 119.600 0.224 0.000 2.089 128 M HA -0.247 4.641 4.480 0.680 0.000 0.257 128 M C 1.768 178.200 176.300 0.220 0.000 1.071 128 M CA 1.764 57.194 55.300 0.218 0.000 1.096 128 M CB -0.158 32.483 32.600 0.069 0.000 1.330 128 M HN 0.768 nan 8.290 nan 0.000 0.403 129 F N 0.874 120.856 119.950 0.053 0.000 2.087 129 F HA -0.338 4.593 4.527 0.673 0.000 0.299 129 F C 2.600 178.381 175.800 -0.030 0.000 1.100 129 F CA 2.454 60.461 58.000 0.012 0.000 1.226 129 F CB -0.630 38.383 39.000 0.022 0.000 0.983 129 F HN 0.404 nan 8.300 nan 0.000 0.479 130 S N -0.689 115.044 115.700 0.054 0.000 2.368 130 S HA -0.217 4.661 4.470 0.680 0.000 0.224 130 S C 2.006 176.426 174.600 -0.300 0.000 1.029 130 S CA 1.313 59.419 58.200 -0.158 0.000 0.988 130 S CB -1.105 62.024 63.200 -0.119 0.000 0.838 130 S HN 0.611 nan 8.310 nan 0.000 0.462 131 H N 0.748 119.793 119.070 -0.041 0.000 2.395 131 H HA 0.130 5.093 4.556 0.678 0.000 0.299 131 H C 2.226 177.517 175.328 -0.062 0.000 1.070 131 H CA 1.318 57.327 56.048 -0.066 0.000 1.356 131 H CB -0.454 29.223 29.762 -0.141 0.000 1.401 131 H HN 0.376 nan 8.280 nan 0.000 0.524 132 L N 1.329 122.546 121.223 -0.009 0.000 2.027 132 L HA -0.112 4.636 4.340 0.680 0.000 0.206 132 L C 2.449 179.079 176.870 -0.400 0.000 1.074 132 L CA 1.391 55.992 54.840 -0.399 0.000 0.745 132 L CB -0.261 41.456 42.059 -0.569 0.000 0.898 132 L HN -0.064 nan 8.230 nan 0.000 0.433 133 R N -0.288 119.936 120.500 -0.460 0.000 2.081 133 R HA -0.159 4.589 4.340 0.680 0.000 0.235 133 R C 2.394 178.543 176.300 -0.252 0.000 1.131 133 R CA 1.596 57.442 56.100 -0.423 0.000 0.960 133 R CB -0.784 29.148 30.300 -0.614 0.000 0.856 133 R HN 0.456 nan 8.270 nan 0.000 0.436 134 R N 0.974 121.352 120.500 -0.203 0.000 2.070 134 R HA -0.088 4.660 4.340 0.680 0.000 0.233 134 R C 2.218 178.467 176.300 -0.085 0.000 1.137 134 R CA 1.672 57.702 56.100 -0.117 0.000 0.945 134 R CB -0.296 29.955 30.300 -0.081 0.000 0.845 134 R HN 0.217 nan 8.270 nan 0.000 0.430 135 I N -1.475 119.052 120.570 -0.073 0.000 2.876 135 I HA 0.122 4.700 4.170 0.680 0.000 0.264 135 I C 1.106 177.178 176.117 -0.074 0.000 1.204 135 I CA 2.065 63.342 61.300 -0.038 0.000 1.485 135 I CB -0.138 37.878 38.000 0.027 0.000 1.103 135 I HN 0.482 nan 8.210 nan 0.000 0.446 136 G N 2.513 111.227 108.800 -0.144 0.000 3.349 136 G HA2 -0.215 4.153 3.960 0.680 0.000 0.202 136 G HA3 -0.215 4.153 3.960 0.680 0.000 0.202 136 G C 0.427 175.194 174.900 -0.220 0.000 1.588 136 G CA 0.067 45.079 45.100 -0.148 0.000 1.198 136 G HN 0.797 nan 8.290 nan 0.000 0.588 137 R N -0.735 119.635 120.500 -0.216 0.000 2.781 137 R HA 0.763 5.512 4.340 0.680 0.000 0.269 137 R C -1.292 174.913 176.300 -0.158 0.000 1.025 137 R CA -0.986 54.943 56.100 -0.284 0.000 0.914 137 R CB 0.799 31.016 30.300 -0.138 0.000 1.236 137 R HN 0.235 nan 8.270 nan 0.000 0.465 138 F N 0.670 120.554 119.950 -0.110 0.000 2.440 138 F HA 0.448 5.384 4.527 0.681 0.000 0.328 138 F C 0.939 176.713 175.800 -0.043 0.000 1.070 138 F CA -1.211 56.708 58.000 -0.136 0.000 1.011 138 F CB 1.786 40.584 39.000 -0.336 0.000 1.226 138 F HN 0.730 nan 8.300 nan 0.000 0.491 139 S N 0.231 116.065 115.700 0.224 0.000 2.593 139 S HA 0.155 5.033 4.470 0.680 0.000 0.269 139 S C 0.841 175.512 174.600 0.118 0.000 1.334 139 S CA -0.552 57.715 58.200 0.112 0.000 1.015 139 S CB 0.746 63.981 63.200 0.059 0.000 0.912 139 S HN 0.670 nan 8.310 nan 0.000 0.541 140 E N 1.293 121.542 120.200 0.081 0.000 2.085 140 E HA -0.116 4.643 4.350 0.680 0.000 0.194 140 E C -0.814 175.791 176.600 0.009 0.000 0.994 140 E CA 1.378 57.859 56.400 0.135 0.000 0.801 140 E CB -1.511 28.302 29.700 0.189 0.000 0.743 140 E HN 0.581 nan 8.360 nan 0.000 0.453 141 P HA -0.184 nan 4.420 nan 0.000 0.215 141 P C 1.179 178.396 177.300 -0.138 0.000 1.153 141 P CA 1.328 64.312 63.100 -0.194 0.000 0.853 141 P CB -0.086 31.508 31.700 -0.177 0.000 0.788 142 H N -0.604 118.345 119.070 -0.201 0.000 2.293 142 H HA -0.121 4.837 4.556 0.671 0.000 0.300 142 H C 1.914 177.119 175.328 -0.205 0.000 1.082 142 H CA 1.299 57.166 56.048 -0.302 0.000 1.308 142 H CB -0.263 29.332 29.762 -0.279 0.000 1.375 142 H HN -0.021 nan 8.280 nan 0.000 0.495 143 A N 1.034 123.963 122.820 0.183 0.000 1.908 143 A HA -0.244 4.484 4.320 0.680 0.000 0.218 143 A C 2.363 180.131 177.584 0.306 0.000 1.181 143 A CA 1.822 54.045 52.037 0.311 0.000 0.627 143 A CB -0.730 18.466 19.000 0.326 0.000 0.818 143 A HN 0.546 nan 8.150 nan 0.000 0.445 144 R N -1.575 118.981 120.500 0.094 0.000 2.096 144 R HA -0.154 4.594 4.340 0.680 0.000 0.235 144 R C 1.933 178.205 176.300 -0.046 0.000 1.127 144 R CA 1.851 57.809 56.100 -0.236 0.000 0.968 144 R CB -0.522 29.173 30.300 -1.009 0.000 0.861 144 R HN 0.492 nan 8.270 nan 0.000 0.440 145 F N 0.395 120.190 119.950 -0.259 0.000 2.102 145 F HA -0.227 4.734 4.527 0.723 0.000 0.298 145 F C 1.336 177.016 175.800 -0.201 0.000 1.105 145 F CA 1.463 59.271 58.000 -0.319 0.000 1.239 145 F CB -0.367 38.330 39.000 -0.505 0.000 0.991 145 F HN 0.006 nan 8.300 nan 0.000 0.474 146 Y N 0.579 120.860 120.300 -0.031 0.000 2.200 146 Y HA -0.053 4.894 4.550 0.661 0.000 0.290 146 Y C 2.681 178.553 175.900 -0.048 0.000 1.137 146 Y CA 0.671 58.694 58.100 -0.128 0.000 1.163 146 Y CB -1.668 36.827 38.460 0.058 0.000 0.988 146 Y HN 0.177 nan 8.280 nan 0.000 0.518 147 A N 0.300 123.305 122.820 0.309 0.000 1.883 147 A HA -0.162 4.566 4.320 0.680 0.000 0.217 147 A C 2.548 180.355 177.584 0.371 0.000 1.186 147 A CA 2.145 54.429 52.037 0.411 0.000 0.624 147 A CB -1.307 18.090 19.000 0.661 0.000 0.822 147 A HN 0.395 nan 8.150 nan 0.000 0.444 148 A N -0.668 122.344 122.820 0.319 0.000 1.917 148 A HA -0.292 4.436 4.320 0.680 0.000 0.219 148 A C 2.124 179.791 177.584 0.138 0.000 1.182 148 A CA 1.967 54.101 52.037 0.162 0.000 0.633 148 A CB -0.665 18.168 19.000 -0.278 0.000 0.819 148 A HN 0.688 nan 8.150 nan 0.000 0.448 149 Q N -0.863 118.840 119.800 -0.161 0.000 2.119 149 Q HA -0.085 4.663 4.340 0.680 0.000 0.201 149 Q C 1.961 177.877 176.000 -0.140 0.000 0.972 149 Q CA 1.183 56.729 55.803 -0.428 0.000 0.847 149 Q CB -0.225 27.956 28.738 -0.928 0.000 0.903 149 Q HN 0.622 nan 8.270 nan 0.000 0.433 150 I N 0.104 120.610 120.570 -0.107 0.000 2.315 150 I HA -0.189 4.389 4.170 0.680 0.000 0.248 150 I C 2.242 178.234 176.117 -0.210 0.000 1.117 150 I CA 0.994 62.138 61.300 -0.260 0.000 1.404 150 I CB -1.096 36.736 38.000 -0.279 0.000 1.071 150 I HN 0.057 nan 8.210 nan 0.000 0.419 151 V N 1.038 121.028 119.914 0.128 0.000 2.343 151 V HA -0.248 4.280 4.120 0.680 0.000 0.247 151 V C 2.586 178.841 176.094 0.267 0.000 1.051 151 V CA 1.550 64.036 62.300 0.310 0.000 1.036 151 V CB -0.478 31.505 31.823 0.266 0.000 0.654 151 V HN 0.323 nan 8.190 nan 0.000 0.451 152 L N -0.684 120.714 121.223 0.292 0.000 2.109 152 L HA -0.117 4.631 4.340 0.680 0.000 0.207 152 L C 2.577 179.600 176.870 0.256 0.000 1.086 152 L CA 1.618 56.679 54.840 0.370 0.000 0.760 152 L CB -0.772 41.685 42.059 0.664 0.000 0.910 152 L HN 0.331 nan 8.230 nan 0.000 0.437 153 T N -0.473 114.214 114.554 0.222 0.000 2.821 153 T HA -0.106 4.652 4.350 0.680 0.000 0.267 153 T C 1.634 176.358 174.700 0.039 0.000 1.046 153 T CA 1.110 63.247 62.100 0.062 0.000 1.139 153 T CB -0.164 68.792 68.868 0.146 0.000 0.871 153 T HN 0.066 nan 8.240 nan 0.000 0.454 154 F N 1.587 121.425 119.950 -0.187 0.000 2.206 154 F HA 0.103 5.055 4.527 0.707 0.000 0.298 154 F C 2.438 177.940 175.800 -0.497 0.000 1.090 154 F CA 0.200 57.851 58.000 -0.582 0.000 1.323 154 F CB -0.954 37.444 39.000 -1.003 0.000 1.028 154 F HN 0.306 nan 8.300 nan 0.000 0.492 155 E N -0.405 119.871 120.200 0.126 0.000 2.058 155 E HA -0.308 4.451 4.350 0.680 0.000 0.194 155 E C 2.306 178.939 176.600 0.055 0.000 0.997 155 E CA 1.444 57.944 56.400 0.167 0.000 0.801 155 E CB -0.654 29.154 29.700 0.181 0.000 0.746 155 E HN 0.391 nan 8.360 nan 0.000 0.450 156 Y N 1.430 121.617 120.300 -0.188 0.000 2.014 156 Y HA -0.292 4.681 4.550 0.704 0.000 0.270 156 Y C 2.135 177.905 175.900 -0.217 0.000 1.145 156 Y CA 2.357 60.272 58.100 -0.309 0.000 1.106 156 Y CB -0.584 37.353 38.460 -0.872 0.000 0.968 156 Y HN 0.042 nan 8.280 nan 0.000 0.484 157 L N -0.603 120.513 121.223 -0.178 0.000 2.013 157 L HA -0.331 4.417 4.340 0.680 0.000 0.212 157 L C 2.468 179.234 176.870 -0.173 0.000 1.073 157 L CA 2.072 56.784 54.840 -0.214 0.000 0.753 157 L CB -0.965 41.123 42.059 0.049 0.000 0.890 157 L HN 0.439 nan 8.230 nan 0.000 0.432 158 H N -1.081 117.892 119.070 -0.161 0.000 2.456 158 H HA -0.122 4.848 4.556 0.690 0.000 0.296 158 H C 2.512 177.739 175.328 -0.169 0.000 1.079 158 H CA 0.949 56.910 56.048 -0.144 0.000 1.322 158 H CB 0.103 29.843 29.762 -0.037 0.000 1.388 158 H HN 0.442 nan 8.280 nan 0.000 0.538 159 S N 0.895 116.543 115.700 -0.087 0.000 2.453 159 S HA -0.048 4.830 4.470 0.680 0.000 0.231 159 S C 1.617 176.050 174.600 -0.278 0.000 1.005 159 S CA 0.532 58.644 58.200 -0.146 0.000 0.949 159 S CB -0.231 62.891 63.200 -0.130 0.000 0.774 159 S HN 0.342 nan 8.310 nan 0.000 0.510 160 L N 1.377 122.328 121.223 -0.453 0.000 2.653 160 L HA 0.275 5.023 4.340 0.680 0.000 0.231 160 L C -0.218 176.338 176.870 -0.524 0.000 1.153 160 L CA -0.043 54.404 54.840 -0.656 0.000 0.933 160 L CB -0.527 40.796 42.059 -1.228 0.000 1.175 160 L HN 0.160 nan 8.230 nan 0.000 0.473 161 D N 0.435 120.647 120.400 -0.315 0.000 2.870 161 D HA -0.177 4.871 4.640 0.680 0.000 0.228 161 D C -0.046 176.122 176.300 -0.220 0.000 1.147 161 D CA 0.768 54.631 54.000 -0.229 0.000 0.757 161 D CB -1.327 39.352 40.800 -0.201 0.000 1.091 161 D HN 0.317 nan 8.370 nan 0.000 0.429 162 L N 0.535 121.631 121.223 -0.211 0.000 2.307 162 L HA 0.504 5.252 4.340 0.680 0.000 0.282 162 L C 0.907 177.774 176.870 -0.006 0.000 1.051 162 L CA -0.614 54.168 54.840 -0.097 0.000 0.804 162 L CB 1.285 43.298 42.059 -0.077 0.000 1.197 162 L HN -0.103 nan 8.230 nan 0.000 0.431 163 I N 1.777 122.344 120.570 -0.006 0.000 2.377 163 I HA 0.118 4.696 4.170 0.680 0.000 0.293 163 I C 0.108 176.256 176.117 0.052 0.000 0.987 163 I CA -0.470 60.814 61.300 -0.026 0.000 1.185 163 I CB 1.809 39.759 38.000 -0.083 0.000 1.341 163 I HN 0.591 nan 8.210 nan 0.000 0.455 164 Y N 5.969 126.185 120.300 -0.141 0.000 2.201 164 Y HA 0.039 5.021 4.550 0.719 0.000 0.292 164 Y C 1.466 177.333 175.900 -0.054 0.000 1.119 164 Y CA 0.969 58.981 58.100 -0.147 0.000 1.127 164 Y CB 0.199 38.553 38.460 -0.177 0.000 1.019 164 Y HN 0.552 nan 8.280 nan 0.000 0.514 165 R N -0.278 120.072 120.500 -0.250 0.000 3.954 165 R HA -0.229 4.519 4.340 0.680 0.000 0.422 165 R C -0.561 175.614 176.300 -0.210 0.000 1.091 165 R CA 1.106 57.094 56.100 -0.187 0.000 1.168 165 R CB -2.133 28.138 30.300 -0.049 0.000 1.752 165 R HN 0.413 nan 8.270 nan 0.000 0.547 166 D N -0.018 120.065 120.400 -0.529 0.000 2.996 166 D HA 0.143 5.191 4.640 0.680 0.000 0.343 166 D C -0.848 175.425 176.300 -0.045 0.000 1.574 166 D CA -0.415 53.417 54.000 -0.280 0.000 0.773 166 D CB 0.369 40.984 40.800 -0.308 0.000 1.241 166 D HN 0.054 nan 8.370 nan 0.000 0.469 167 L N 2.230 123.598 121.223 0.241 0.000 2.499 167 L HA 0.314 5.062 4.340 0.680 0.000 0.273 167 L C -0.084 176.680 176.870 -0.177 0.000 1.195 167 L CA 0.977 56.022 54.840 0.340 0.000 0.882 167 L CB -0.057 42.326 42.059 0.541 0.000 1.133 167 L HN 0.240 nan 8.230 nan 0.000 0.483 168 K N 2.430 122.704 120.400 -0.210 0.000 2.774 168 K HA 0.276 5.005 4.320 0.680 0.000 0.283 168 K C -2.883 173.667 176.600 -0.085 0.000 1.050 168 K CA -1.214 54.760 56.287 -0.521 0.000 0.872 168 K CB 0.334 32.429 32.500 -0.675 0.000 1.434 168 K HN 0.067 nan 8.250 nan 0.000 0.372 169 P HA -0.160 nan 4.420 nan 0.000 0.219 169 P C 0.322 177.723 177.300 0.169 0.000 1.146 169 P CA 1.382 64.566 63.100 0.140 0.000 0.808 169 P CB 0.151 31.983 31.700 0.220 0.000 0.779 170 E N -0.983 119.286 120.200 0.115 0.000 2.267 170 E HA -0.140 4.618 4.350 0.680 0.000 0.197 170 E C 1.126 177.766 176.600 0.066 0.000 0.998 170 E CA 0.912 57.331 56.400 0.033 0.000 0.830 170 E CB -0.657 28.954 29.700 -0.147 0.000 0.751 170 E HN 0.263 nan 8.360 nan 0.000 0.491 171 N N -0.378 118.367 118.700 0.075 0.000 2.230 171 N HA 0.119 5.267 4.740 0.680 0.000 0.202 171 N C -0.707 174.887 175.510 0.140 0.000 1.119 171 N CA 0.175 53.298 53.050 0.121 0.000 0.851 171 N CB 0.536 39.120 38.487 0.162 0.000 0.990 171 N HN 0.092 nan 8.380 nan 0.000 0.497 172 L N 1.388 122.682 121.223 0.119 0.000 2.295 172 L HA 0.437 5.185 4.340 0.680 0.000 0.281 172 L C -0.353 176.593 176.870 0.126 0.000 1.018 172 L CA -0.491 54.406 54.840 0.095 0.000 0.841 172 L CB 1.325 43.396 42.059 0.021 0.000 1.218 172 L HN -0.195 nan 8.230 nan 0.000 0.424 173 L N 4.208 125.529 121.223 0.163 0.000 2.350 173 L HA 0.419 5.167 4.340 0.680 0.000 0.275 173 L C -0.155 176.824 176.870 0.180 0.000 1.099 173 L CA -0.631 54.330 54.840 0.202 0.000 0.808 173 L CB 1.454 43.655 42.059 0.236 0.000 1.149 173 L HN 0.398 nan 8.230 nan 0.000 0.442 174 I N 2.164 122.855 120.570 0.201 0.000 2.312 174 I HA 0.168 4.747 4.170 0.680 0.000 0.290 174 I C 0.026 176.278 176.117 0.226 0.000 1.008 174 I CA -0.752 60.677 61.300 0.214 0.000 1.226 174 I CB 0.813 38.953 38.000 0.233 0.000 1.371 174 I HN 0.564 nan 8.210 nan 0.000 0.468 175 D N 4.591 125.124 120.400 0.220 0.000 2.414 175 D HA 0.011 5.060 4.640 0.680 0.000 0.251 175 D C 0.855 177.258 176.300 0.173 0.000 1.252 175 D CA -0.272 53.825 54.000 0.160 0.000 0.999 175 D CB 0.893 41.772 40.800 0.131 0.000 1.093 175 D HN 0.528 nan 8.370 nan 0.000 0.515 176 E N -1.290 118.878 120.200 -0.054 0.000 2.160 176 E HA -0.217 4.541 4.350 0.680 0.000 0.195 176 E C 1.534 178.147 176.600 0.021 0.000 0.991 176 E CA 1.190 57.386 56.400 -0.340 0.000 0.810 176 E CB 0.061 29.435 29.700 -0.544 0.000 0.742 176 E HN 0.478 nan 8.360 nan 0.000 0.466 177 Q N -1.305 118.553 119.800 0.098 0.000 2.320 177 Q HA 0.144 4.892 4.340 0.680 0.000 0.201 177 Q C 0.956 177.122 176.000 0.277 0.000 0.910 177 Q CA 0.428 56.343 55.803 0.187 0.000 0.946 177 Q CB 1.063 29.925 28.738 0.207 0.000 1.062 177 Q HN 0.379 nan 8.270 nan 0.000 0.503 178 G N 0.531 109.471 108.800 0.233 0.000 2.159 178 G HA2 -0.308 4.060 3.960 0.680 0.000 0.256 178 G HA3 -0.308 4.060 3.960 0.680 0.000 0.256 178 G C -0.253 174.847 174.900 0.333 0.000 0.977 178 G CA -0.038 45.179 45.100 0.194 0.000 0.652 178 G HN 0.324 nan 8.290 nan 0.000 0.531 179 Y N -0.324 120.170 120.300 0.322 0.000 2.326 179 Y HA 0.656 5.561 4.550 0.591 0.000 0.324 179 Y C 1.360 177.398 175.900 0.229 0.000 1.291 179 Y CA -0.767 57.505 58.100 0.286 0.000 1.348 179 Y CB 0.696 39.308 38.460 0.254 0.000 1.294 179 Y HN 0.124 nan 8.280 nan 0.000 0.525 180 I N 2.532 123.271 120.570 0.280 0.000 2.428 180 I HA 0.140 4.718 4.170 0.680 0.000 0.289 180 I C -0.489 175.799 176.117 0.286 0.000 1.019 180 I CA -0.337 61.076 61.300 0.188 0.000 1.351 180 I CB 0.572 38.590 38.000 0.030 0.000 1.412 180 I HN 0.369 nan 8.210 nan 0.000 0.513 181 Q N 5.955 125.889 119.800 0.223 0.000 2.333 181 Q HA 0.379 5.127 4.340 0.680 0.000 0.268 181 Q C -0.945 175.176 176.000 0.201 0.000 1.007 181 Q CA -0.819 55.118 55.803 0.223 0.000 0.810 181 Q CB 2.608 31.459 28.738 0.188 0.000 1.264 181 Q HN 0.368 nan 8.270 nan 0.000 0.452 182 V N 2.694 122.738 119.914 0.217 0.000 2.470 182 V HA 0.144 4.672 4.120 0.680 0.000 0.276 182 V C 0.608 176.906 176.094 0.340 0.000 1.040 182 V CA 0.321 62.737 62.300 0.193 0.000 1.008 182 V CB 0.969 32.832 31.823 0.067 0.000 0.990 182 V HN 0.720 nan 8.190 nan 0.000 0.477 183 T N 3.019 117.758 114.554 0.308 0.000 2.949 183 T HA 0.434 5.192 4.350 0.680 0.000 0.287 183 T C -0.438 174.512 174.700 0.417 0.000 1.034 183 T CA -0.222 62.096 62.100 0.362 0.000 1.018 183 T CB 0.988 70.003 68.868 0.245 0.000 1.135 183 T HN 0.934 nan 8.240 nan 0.000 0.532 184 D N 0.845 121.493 120.400 0.414 0.000 4.044 184 D HA -0.158 4.890 4.640 0.680 0.000 0.242 184 D C -0.635 175.880 176.300 0.358 0.000 1.076 184 D CA 0.364 54.546 54.000 0.303 0.000 1.171 184 D CB -1.120 39.746 40.800 0.110 0.000 0.866 184 D HN 0.419 nan 8.370 nan 0.000 0.413 185 F N 0.957 121.045 119.950 0.229 0.000 2.660 185 F HA 0.356 5.272 4.527 0.648 0.000 0.297 185 F C 2.242 178.129 175.800 0.146 0.000 1.132 185 F CA 0.229 58.388 58.000 0.265 0.000 1.372 185 F CB 0.403 39.585 39.000 0.303 0.000 1.003 185 F HN 0.391 nan 8.300 nan 0.000 0.524 186 G N -0.278 108.575 108.800 0.089 0.000 2.485 186 G HA2 -0.274 4.094 3.960 0.680 0.000 0.221 186 G HA3 -0.274 4.094 3.960 0.680 0.000 0.221 186 G C 1.121 176.034 174.900 0.021 0.000 1.115 186 G CA 0.917 46.011 45.100 -0.012 0.000 0.751 186 G HN 0.301 nan 8.290 nan 0.000 0.567 187 F N 0.605 120.604 119.950 0.082 0.000 2.688 187 F HA 0.602 5.538 4.527 0.681 0.000 0.310 187 F C 1.276 177.126 175.800 0.085 0.000 1.098 187 F CA -1.356 56.691 58.000 0.079 0.000 1.228 187 F CB -0.156 38.794 39.000 -0.083 0.000 1.042 187 F HN 0.161 nan 8.300 nan 0.000 0.557 188 A N 1.314 124.292 122.820 0.263 0.000 2.407 188 A HA 0.514 5.242 4.320 0.680 0.000 0.248 188 A C 0.212 177.977 177.584 0.302 0.000 1.082 188 A CA -0.067 52.125 52.037 0.258 0.000 0.785 188 A CB 0.443 19.692 19.000 0.415 0.000 1.020 188 A HN 0.280 nan 8.150 nan 0.000 0.489 189 K N 1.111 121.645 120.400 0.223 0.000 2.543 189 K HA 0.370 5.098 4.320 0.680 0.000 0.255 189 K C -0.962 175.700 176.600 0.103 0.000 0.934 189 K CA -0.581 55.818 56.287 0.187 0.000 0.810 189 K CB 1.555 34.140 32.500 0.142 0.000 1.315 189 K HN 0.758 nan 8.250 nan 0.000 0.433 190 R N 3.254 123.814 120.500 0.101 0.000 2.210 190 R HA 0.393 5.141 4.340 0.680 0.000 0.338 190 R C -1.492 174.796 176.300 -0.020 0.000 1.062 190 R CA -0.373 55.697 56.100 -0.050 0.000 0.902 190 R CB 1.075 31.204 30.300 -0.285 0.000 1.050 190 R HN 0.344 nan 8.270 nan 0.000 0.461 191 V N 5.102 124.973 119.914 -0.072 0.000 2.711 191 V HA 0.225 4.753 4.120 0.680 0.000 0.304 191 V C -0.235 175.795 176.094 -0.106 0.000 1.097 191 V CA -0.617 61.641 62.300 -0.070 0.000 0.906 191 V CB 2.089 33.859 31.823 -0.087 0.000 1.015 191 V HN 0.888 nan 8.190 nan 0.000 0.427 192 K N 3.385 123.736 120.400 -0.082 0.000 2.098 192 K HA 0.264 4.992 4.320 0.680 0.000 0.203 192 K C 1.319 177.859 176.600 -0.100 0.000 1.051 192 K CA 1.254 57.489 56.287 -0.086 0.000 0.957 192 K CB 0.039 32.505 32.500 -0.056 0.000 0.738 192 K HN 0.850 nan 8.250 nan 0.000 0.447 193 G N 1.208 109.948 108.800 -0.099 0.000 3.086 193 G HA2 0.050 4.418 3.960 0.680 0.000 0.159 193 G HA3 0.050 4.418 3.960 0.680 0.000 0.159 193 G C -0.325 174.429 174.900 -0.244 0.000 1.654 193 G CA -0.206 44.818 45.100 -0.128 0.000 1.078 193 G HN 0.234 nan 8.290 nan 0.000 0.558 194 R N -1.707 118.570 120.500 -0.371 0.000 2.758 194 R HA 0.694 5.442 4.340 0.680 0.000 0.265 194 R C -1.093 174.588 176.300 -1.032 0.000 1.016 194 R CA -0.379 55.325 56.100 -0.660 0.000 1.040 194 R CB 1.640 31.553 30.300 -0.645 0.000 1.152 194 R HN 0.452 nan 8.270 nan 0.000 0.503 195 T N -0.418 113.359 114.554 -1.295 0.000 2.838 195 T HA 0.585 5.343 4.350 0.680 0.000 0.292 195 T C -1.469 172.408 174.700 -1.371 0.000 1.113 195 T CA -0.705 60.717 62.100 -1.130 0.000 1.008 195 T CB 1.004 69.524 68.868 -0.581 0.000 1.259 195 T HN 0.554 nan 8.240 nan 0.000 0.520 199 C N 0.838 119.927 119.300 -0.353 0.000 3.173 199 C HA 1.074 5.942 4.460 0.680 0.000 0.310 199 C C 0.425 175.096 174.990 -0.533 0.000 1.306 199 C CA 0.205 58.826 59.018 -0.663 0.000 1.426 199 C CB 1.003 27.923 27.740 -1.367 0.000 1.800 199 C HN 1.235 nan 8.230 nan 0.000 0.470 200 G N 0.965 109.543 108.800 -0.371 0.000 2.347 200 G HA2 0.478 4.846 3.960 0.680 0.000 0.224 200 G HA3 0.478 4.846 3.960 0.680 0.000 0.224 200 G C -1.024 173.965 174.900 0.149 0.000 1.318 200 G CA 0.149 45.248 45.100 -0.001 0.000 1.016 200 G HN 1.182 nan 8.290 nan 0.000 0.469 201 T N 2.400 117.053 114.554 0.164 0.000 2.848 201 T HA 0.600 5.358 4.350 0.680 0.000 0.285 201 T C -1.765 173.096 174.700 0.269 0.000 0.995 201 T CA -0.740 61.478 62.100 0.197 0.000 0.970 201 T CB 2.696 71.663 68.868 0.164 0.000 0.976 201 T HN 0.224 nan 8.240 nan 0.000 0.441 202 P HA -0.123 nan 4.420 nan 0.000 0.215 202 P C 1.156 178.647 177.300 0.319 0.000 1.157 202 P CA 1.181 64.486 63.100 0.342 0.000 0.874 202 P CB 0.267 32.086 31.700 0.198 0.000 0.790 203 E N -2.206 118.183 120.200 0.316 0.000 2.267 203 E HA -0.180 4.578 4.350 0.680 0.000 0.197 203 E C 1.299 178.027 176.600 0.213 0.000 0.998 203 E CA 1.098 57.671 56.400 0.288 0.000 0.830 203 E CB -0.687 29.199 29.700 0.309 0.000 0.751 203 E HN 0.452 nan 8.360 nan 0.000 0.491 204 Y N -0.509 119.947 120.300 0.259 0.000 2.449 204 Y HA 0.227 5.188 4.550 0.684 0.000 0.254 204 Y C 0.253 176.317 175.900 0.273 0.000 1.140 204 Y CA -0.284 57.990 58.100 0.291 0.000 1.272 204 Y CB 0.390 38.990 38.460 0.233 0.000 1.114 204 Y HN -0.109 nan 8.280 nan 0.000 0.525 205 L N 1.206 122.574 121.223 0.240 0.000 2.462 205 L HA 0.203 4.951 4.340 0.680 0.000 0.272 205 L C 0.790 177.495 176.870 -0.274 0.000 1.166 205 L CA -0.552 54.274 54.840 -0.024 0.000 0.880 205 L CB 0.228 42.227 42.059 -0.099 0.000 1.142 205 L HN 0.101 nan 8.230 nan 0.000 0.473 206 A N 6.409 128.897 122.820 -0.552 0.000 2.466 206 A HA 0.263 4.991 4.320 0.680 0.000 0.238 206 A C -1.413 175.634 177.584 -0.893 0.000 1.074 206 A CA -1.016 50.306 52.037 -1.192 0.000 0.774 206 A CB -0.044 18.463 19.000 -0.821 0.000 1.015 206 A HN 0.621 nan 8.150 nan 0.000 0.498 207 P HA -0.176 nan 4.420 nan 0.000 0.218 207 P C 1.200 178.256 177.300 -0.407 0.000 1.149 207 P CA 1.519 64.257 63.100 -0.604 0.000 0.817 207 P CB 0.040 31.416 31.700 -0.539 0.000 0.785 208 E N 0.264 120.234 120.200 -0.384 0.000 2.268 208 E HA -0.125 4.633 4.350 0.680 0.000 0.195 208 E C 1.873 178.337 176.600 -0.226 0.000 0.995 208 E CA 0.953 57.212 56.400 -0.236 0.000 0.836 208 E CB -1.022 28.586 29.700 -0.153 0.000 0.763 208 E HN 0.289 nan 8.360 nan 0.000 0.491 209 I N 0.992 121.324 120.570 -0.397 0.000 2.193 209 I HA -0.192 4.386 4.170 0.680 0.000 0.240 209 I C 2.657 178.591 176.117 -0.304 0.000 1.084 209 I CA 0.835 61.880 61.300 -0.425 0.000 1.365 209 I CB -0.267 37.344 38.000 -0.649 0.000 1.064 209 I HN -0.015 nan 8.210 nan 0.000 0.410 210 I N 0.658 121.008 120.570 -0.367 0.000 2.335 210 I HA -0.282 4.296 4.170 0.680 0.000 0.251 210 I C 2.003 177.971 176.117 -0.248 0.000 1.129 210 I CA 1.500 62.569 61.300 -0.385 0.000 1.402 210 I CB -0.096 37.663 38.000 -0.401 0.000 1.069 210 I HN 0.237 nan 8.210 nan 0.000 0.424 211 L N -0.277 120.834 121.223 -0.186 0.000 2.607 211 L HA 0.135 4.883 4.340 0.680 0.000 0.228 211 L C 0.732 177.570 176.870 -0.054 0.000 1.123 211 L CA -0.032 54.740 54.840 -0.114 0.000 0.890 211 L CB 0.014 42.008 42.059 -0.108 0.000 1.103 211 L HN 0.163 nan 8.230 nan 0.000 0.468 212 S N -0.280 115.400 115.700 -0.033 0.000 3.641 212 S HA -0.217 4.661 4.470 0.680 0.000 0.346 212 S C 1.123 175.792 174.600 0.115 0.000 1.074 212 S CA 0.763 58.997 58.200 0.057 0.000 1.026 212 S CB -1.370 61.855 63.200 0.043 0.000 0.908 212 S HN 0.509 nan 8.310 nan 0.000 0.479 213 K N 1.060 121.510 120.400 0.083 0.000 2.365 213 K HA 0.294 5.022 4.320 0.680 0.000 0.197 213 K C 1.204 177.871 176.600 0.112 0.000 1.042 213 K CA 0.534 56.872 56.287 0.085 0.000 0.987 213 K CB 0.003 32.516 32.500 0.020 0.000 0.779 213 K HN 0.882 nan 8.250 nan 0.000 0.484 214 G N 1.386 110.216 108.800 0.050 0.000 2.879 214 G HA2 -0.198 4.170 3.960 0.680 0.000 0.686 214 G HA3 -0.198 4.170 3.960 0.680 0.000 0.686 214 G C -0.894 173.839 174.900 -0.278 0.000 1.115 214 G CA -0.383 44.459 45.100 -0.431 0.000 0.770 214 G HN 0.275 nan 8.290 nan 0.000 0.601 215 Y N 0.013 120.036 120.300 -0.463 0.000 2.744 215 Y HA 0.859 5.816 4.550 0.679 0.000 0.330 215 Y C -0.325 175.388 175.900 -0.311 0.000 1.263 215 Y CA -0.940 56.978 58.100 -0.303 0.000 1.065 215 Y CB 0.844 39.155 38.460 -0.248 0.000 1.306 215 Y HN 1.304 nan 8.280 nan 0.000 0.459 216 N N -0.950 117.770 118.700 0.033 0.000 3.418 216 N HA 0.182 5.330 4.740 0.680 0.000 0.316 216 N C -0.167 175.316 175.510 -0.045 0.000 1.601 216 N CA -0.567 52.426 53.050 -0.095 0.000 0.805 216 N CB 0.521 38.925 38.487 -0.138 0.000 1.873 216 N HN 0.798 nan 8.380 nan 0.000 0.615 217 K N -1.444 118.838 120.400 -0.196 0.000 2.442 217 K HA -0.055 4.673 4.320 0.680 0.000 0.200 217 K C 1.158 177.602 176.600 -0.259 0.000 1.045 217 K CA 1.524 57.561 56.287 -0.416 0.000 0.937 217 K CB -0.464 31.547 32.500 -0.815 0.000 0.757 217 K HN 0.466 nan 8.250 nan 0.000 0.474 218 A N 1.849 124.669 122.820 -0.001 0.000 2.067 218 A HA -0.009 4.719 4.320 0.680 0.000 0.217 218 A C 2.321 180.018 177.584 0.189 0.000 1.156 218 A CA 0.880 53.050 52.037 0.222 0.000 0.683 218 A CB -0.465 18.661 19.000 0.210 0.000 0.808 218 A HN 0.303 nan 8.150 nan 0.000 0.455 219 V N -1.955 117.985 119.914 0.044 0.000 2.594 219 V HA -0.217 4.312 4.120 0.680 0.000 0.253 219 V C 1.622 177.765 176.094 0.083 0.000 1.069 219 V CA 2.489 64.791 62.300 0.003 0.000 1.082 219 V CB -0.744 30.950 31.823 -0.215 0.000 0.680 219 V HN 0.361 nan 8.190 nan 0.000 0.469 220 D N -0.125 120.229 120.400 -0.076 0.000 2.149 220 D HA -0.091 4.957 4.640 0.680 0.000 0.201 220 D C 1.805 178.143 176.300 0.062 0.000 0.972 220 D CA 1.688 55.549 54.000 -0.232 0.000 0.835 220 D CB -0.306 39.978 40.800 -0.860 0.000 0.966 220 D HN 0.740 nan 8.370 nan 0.000 0.476 221 W N 0.445 121.942 121.300 0.328 0.000 2.381 221 W HA -0.084 4.983 4.660 0.679 0.000 0.301 221 W C 2.393 179.140 176.519 0.380 0.000 1.205 221 W CA -0.168 57.410 57.345 0.389 0.000 1.285 221 W CB -0.513 29.146 29.460 0.331 0.000 1.133 221 W HN 0.057 nan 8.180 nan 0.000 0.521 222 W N 1.620 123.143 121.300 0.373 0.000 2.335 222 W HA -0.278 4.789 4.660 0.678 0.000 0.311 222 W C 2.104 178.782 176.519 0.266 0.000 1.213 222 W CA 2.707 60.209 57.345 0.261 0.000 1.274 222 W CB -0.977 28.576 29.460 0.156 0.000 1.148 222 W HN -0.073 nan 8.180 nan 0.000 0.498 223 A N 0.933 124.107 122.820 0.589 0.000 1.940 223 A HA -0.242 4.486 4.320 0.680 0.000 0.219 223 A C 1.984 179.870 177.584 0.504 0.000 1.176 223 A CA 1.908 54.288 52.037 0.571 0.000 0.631 223 A CB -1.214 18.127 19.000 0.569 0.000 0.814 223 A HN 0.356 nan 8.150 nan 0.000 0.446 224 L N 0.183 121.713 121.223 0.512 0.000 2.083 224 L HA -0.049 4.699 4.340 0.680 0.000 0.209 224 L C 2.320 179.371 176.870 0.302 0.000 1.083 224 L CA 2.252 57.367 54.840 0.457 0.000 0.752 224 L CB -1.041 41.373 42.059 0.593 0.000 0.899 224 L HN 0.290 nan 8.230 nan 0.000 0.433 225 G N -1.312 107.598 108.800 0.184 0.000 2.408 225 G HA2 -0.161 4.207 3.960 0.680 0.000 0.217 225 G HA3 -0.161 4.207 3.960 0.680 0.000 0.217 225 G C 1.477 176.358 174.900 -0.032 0.000 1.150 225 G CA 0.985 46.090 45.100 0.007 0.000 0.776 225 G HN 0.347 nan 8.290 nan 0.000 0.542 226 V N 0.638 120.499 119.914 -0.088 0.000 2.307 226 V HA -0.110 4.418 4.120 0.680 0.000 0.245 226 V C 2.642 178.747 176.094 0.019 0.000 1.045 226 V CA 1.571 63.742 62.300 -0.216 0.000 1.024 226 V CB -0.547 30.931 31.823 -0.575 0.000 0.651 226 V HN 0.344 nan 8.190 nan 0.000 0.449 227 L N -0.020 121.385 121.223 0.304 0.000 1.994 227 L HA -0.149 4.599 4.340 0.680 0.000 0.208 227 L C 2.250 179.272 176.870 0.253 0.000 1.071 227 L CA 1.934 57.017 54.840 0.405 0.000 0.745 227 L CB -0.422 41.900 42.059 0.438 0.000 0.892 227 L HN 0.202 nan 8.230 nan 0.000 0.431 228 I N -1.603 119.084 120.570 0.195 0.000 2.194 228 I HA -0.364 4.215 4.170 0.680 0.000 0.246 228 I C 2.383 178.512 176.117 0.021 0.000 1.093 228 I CA 1.738 63.087 61.300 0.082 0.000 1.355 228 I CB -0.555 37.409 38.000 -0.060 0.000 1.046 228 I HN 0.378 nan 8.210 nan 0.000 0.413 229 Y N 1.599 121.870 120.300 -0.047 0.000 2.133 229 Y HA -0.272 4.684 4.550 0.677 0.000 0.287 229 Y C 2.574 178.485 175.900 0.019 0.000 1.134 229 Y CA 1.942 60.058 58.100 0.027 0.000 1.133 229 Y CB -0.506 37.965 38.460 0.018 0.000 0.987 229 Y HN 0.144 nan 8.280 nan 0.000 0.502 230 E N -0.240 120.173 120.200 0.356 0.000 2.070 230 E HA -0.281 4.477 4.350 0.680 0.000 0.197 230 E C 2.238 178.839 176.600 0.000 0.000 1.004 230 E CA 2.003 58.510 56.400 0.178 0.000 0.805 230 E CB -0.266 29.554 29.700 0.200 0.000 0.744 230 E HN 0.544 nan 8.360 nan 0.000 0.451 231 M N -0.250 119.363 119.600 0.021 0.000 2.108 231 M HA -0.202 4.686 4.480 0.680 0.000 0.261 231 M C 2.338 178.573 176.300 -0.109 0.000 1.066 231 M CA 1.722 56.977 55.300 -0.075 0.000 1.107 231 M CB -0.128 32.601 32.600 0.215 0.000 1.356 231 M HN 0.208 nan 8.290 nan 0.000 0.406 232 A N -0.674 122.099 122.820 -0.078 0.000 2.030 232 A HA 0.291 5.019 4.320 0.680 0.000 0.215 232 A C 2.178 179.846 177.584 0.139 0.000 1.164 232 A CA 1.151 53.132 52.037 -0.094 0.000 0.697 232 A CB -0.403 18.273 19.000 -0.540 0.000 0.827 232 A HN 0.456 nan 8.150 nan 0.000 0.457 233 A N -1.956 120.886 122.820 0.036 0.000 2.095 233 A HA 0.423 5.151 4.320 0.680 0.000 0.212 233 A C 1.900 179.256 177.584 -0.380 0.000 1.162 233 A CA 1.293 53.191 52.037 -0.232 0.000 0.753 233 A CB -0.558 17.882 19.000 -0.933 0.000 0.840 233 A HN 1.746 nan 8.150 nan 0.000 0.468 234 G N -2.123 106.509 108.800 -0.281 0.000 2.179 234 G HA2 -0.282 4.086 3.960 0.680 0.000 0.260 234 G HA3 -0.282 4.086 3.960 0.680 0.000 0.260 234 G C 0.080 174.926 174.900 -0.088 0.000 0.977 234 G CA 0.877 45.851 45.100 -0.210 0.000 0.641 234 G HN 1.637 nan 8.290 nan 0.000 0.533 235 Y N -2.475 117.842 120.300 0.027 0.000 2.638 235 Y HA 0.792 5.752 4.550 0.682 0.000 0.335 235 Y C -2.960 173.046 175.900 0.177 0.000 1.155 235 Y CA -2.587 55.514 58.100 0.001 0.000 1.046 235 Y CB 0.727 39.112 38.460 -0.124 0.000 1.303 235 Y HN 0.079 nan 8.280 nan 0.000 0.460 236 P HA 0.268 nan 4.420 nan 0.000 0.281 236 P C -2.321 174.884 177.300 -0.158 0.000 1.264 236 P CA -2.073 61.076 63.100 0.082 0.000 0.824 236 P CB 1.469 33.206 31.700 0.061 0.000 1.092 237 P HA -0.011 nan 4.420 nan 0.000 0.223 237 P C -0.409 176.119 177.300 -1.287 0.000 1.151 237 P CA 1.377 63.522 63.100 -1.593 0.000 0.787 237 P CB 0.002 30.475 31.700 -2.046 0.000 0.788 238 F N 0.825 120.685 119.950 -0.150 0.000 2.579 238 F HA 0.458 5.392 4.527 0.678 0.000 0.325 238 F C -0.137 175.695 175.800 0.054 0.000 1.162 238 F CA -1.329 56.616 58.000 -0.091 0.000 0.946 238 F CB 1.101 40.068 39.000 -0.055 0.000 1.211 238 F HN -0.216 nan 8.300 nan 0.000 0.447 239 F N 0.821 120.809 119.950 0.062 0.000 2.645 239 F HA 1.022 5.957 4.527 0.680 0.000 0.310 239 F C -0.891 174.910 175.800 0.002 0.000 1.102 239 F CA -1.423 56.597 58.000 0.034 0.000 0.952 239 F CB 1.505 40.519 39.000 0.023 0.000 1.326 239 F HN 0.722 nan 8.300 nan 0.000 0.456 240 A N 1.408 124.327 122.820 0.165 0.000 2.467 240 A HA 0.477 5.205 4.320 0.680 0.000 0.301 240 A C -0.699 176.946 177.584 0.102 0.000 1.126 240 A CA -0.441 51.623 52.037 0.046 0.000 0.632 240 A CB 0.517 19.482 19.000 -0.059 0.000 1.331 240 A HN 0.705 nan 8.150 nan 0.000 0.482 241 D N 0.075 120.504 120.400 0.048 0.000 2.213 241 D HA 0.063 5.111 4.640 0.680 0.000 0.205 241 D C -0.067 176.238 176.300 0.008 0.000 0.961 241 D CA 1.230 55.256 54.000 0.043 0.000 0.853 241 D CB 0.299 41.117 40.800 0.031 0.000 0.967 241 D HN 0.391 nan 8.370 nan 0.000 0.496 242 Q N -0.143 119.640 119.800 -0.029 0.000 2.309 242 Q HA 0.266 5.014 4.340 0.680 0.000 0.264 242 Q C -1.823 174.088 176.000 -0.148 0.000 1.008 242 Q CA -1.978 53.788 55.803 -0.063 0.000 0.853 242 Q CB 1.674 30.378 28.738 -0.055 0.000 1.314 242 Q HN -0.162 nan 8.270 nan 0.000 0.448 243 P HA -0.219 nan 4.420 nan 0.000 0.217 243 P C 1.266 178.079 177.300 -0.812 0.000 1.162 243 P CA 1.254 64.055 63.100 -0.497 0.000 0.901 243 P CB 0.180 31.681 31.700 -0.331 0.000 0.793 244 I N -0.853 119.468 120.570 -0.415 0.000 2.151 244 I HA -0.321 4.257 4.170 0.680 0.000 0.243 244 I C 2.445 178.450 176.117 -0.187 0.000 1.080 244 I CA 1.807 62.981 61.300 -0.210 0.000 1.339 244 I CB -0.880 37.096 38.000 -0.039 0.000 1.039 244 I HN 0.020 nan 8.210 nan 0.000 0.409 245 Q N -0.179 119.520 119.800 -0.167 0.000 2.096 245 Q HA -0.208 4.540 4.340 0.680 0.000 0.204 245 Q C 2.339 178.258 176.000 -0.134 0.000 0.982 245 Q CA 1.858 57.591 55.803 -0.118 0.000 0.850 245 Q CB -0.326 28.357 28.738 -0.091 0.000 0.901 245 Q HN 0.530 nan 8.270 nan 0.000 0.422 246 I N -0.236 120.206 120.570 -0.214 0.000 2.226 246 I HA -0.279 4.299 4.170 0.680 0.000 0.245 246 I C 1.789 177.845 176.117 -0.100 0.000 1.100 246 I CA 1.122 62.330 61.300 -0.153 0.000 1.374 246 I CB -0.372 37.534 38.000 -0.156 0.000 1.057 246 I HN 0.187 nan 8.210 nan 0.000 0.413 247 Y N 1.278 121.543 120.300 -0.058 0.000 2.224 247 Y HA -0.183 4.775 4.550 0.679 0.000 0.289 247 Y C 2.498 178.319 175.900 -0.132 0.000 1.146 247 Y CA 0.660 58.695 58.100 -0.108 0.000 1.182 247 Y CB -1.122 37.286 38.460 -0.088 0.000 0.983 247 Y HN 0.251 nan 8.280 nan 0.000 0.524 248 E N 0.400 120.619 120.200 0.032 0.000 2.085 248 E HA -0.206 4.552 4.350 0.680 0.000 0.194 248 E C 2.013 178.578 176.600 -0.058 0.000 0.994 248 E CA 1.405 57.794 56.400 -0.019 0.000 0.801 248 E CB -0.180 29.506 29.700 -0.024 0.000 0.743 248 E HN 0.489 nan 8.360 nan 0.000 0.453 249 K N 0.403 120.763 120.400 -0.066 0.000 2.097 249 K HA -0.080 4.648 4.320 0.680 0.000 0.205 249 K C 2.165 178.598 176.600 -0.279 0.000 1.050 249 K CA 0.927 57.185 56.287 -0.049 0.000 0.938 249 K CB -0.063 32.486 32.500 0.081 0.000 0.718 249 K HN 0.123 nan 8.250 nan 0.000 0.442 250 I N 0.688 120.954 120.570 -0.505 0.000 2.252 250 I HA -0.240 4.338 4.170 0.680 0.000 0.245 250 I C 2.154 178.032 176.117 -0.399 0.000 1.102 250 I CA 0.931 61.730 61.300 -0.836 0.000 1.385 250 I CB -0.190 37.474 38.000 -0.561 0.000 1.064 250 I HN -0.099 nan 8.210 nan 0.000 0.414 251 V N -0.012 119.762 119.914 -0.235 0.000 2.427 251 V HA -0.223 4.305 4.120 0.680 0.000 0.248 251 V C 2.503 178.542 176.094 -0.092 0.000 1.051 251 V CA 1.863 64.070 62.300 -0.154 0.000 1.048 251 V CB -0.533 31.222 31.823 -0.113 0.000 0.666 251 V HN 0.359 nan 8.190 nan 0.000 0.456 252 S N -0.008 115.649 115.700 -0.072 0.000 2.353 252 S HA -0.076 4.802 4.470 0.680 0.000 0.222 252 S C 1.931 176.539 174.600 0.015 0.000 1.035 252 S CA 1.620 59.807 58.200 -0.021 0.000 1.025 252 S CB -0.600 62.596 63.200 -0.006 0.000 0.902 252 S HN 0.980 nan 8.310 nan 0.000 0.440 253 G N 1.045 109.858 108.800 0.021 0.000 2.205 253 G HA2 -0.299 4.069 3.960 0.680 0.000 0.261 253 G HA3 -0.299 4.069 3.960 0.680 0.000 0.261 253 G C -0.025 175.021 174.900 0.243 0.000 0.980 253 G CA 0.361 45.552 45.100 0.151 0.000 0.632 253 G HN 0.496 nan 8.290 nan 0.000 0.533 254 K N 0.639 121.129 120.400 0.150 0.000 2.453 254 K HA 0.357 5.085 4.320 0.680 0.000 0.280 254 K C 0.236 176.868 176.600 0.054 0.000 1.045 254 K CA 0.152 56.485 56.287 0.076 0.000 1.059 254 K CB 1.203 33.720 32.500 0.028 0.000 0.901 254 K HN 0.122 nan 8.250 nan 0.000 0.475 255 V N 4.550 124.396 119.914 -0.113 0.000 2.513 255 V HA 0.319 4.847 4.120 0.680 0.000 0.299 255 V C 0.189 175.992 176.094 -0.484 0.000 1.035 255 V CA -0.906 61.146 62.300 -0.413 0.000 0.889 255 V CB 1.557 33.001 31.823 -0.631 0.000 0.988 255 V HN 0.689 nan 8.190 nan 0.000 0.440 256 R N 3.129 123.359 120.500 -0.450 0.000 2.407 256 R HA 0.607 5.355 4.340 0.680 0.000 0.303 256 R C -1.432 174.585 176.300 -0.471 0.000 0.981 256 R CA -0.363 55.518 56.100 -0.365 0.000 0.905 256 R CB 1.414 31.604 30.300 -0.183 0.000 1.099 256 R HN 0.511 nan 8.270 nan 0.000 0.459 257 F N 2.269 122.124 119.950 -0.158 0.000 2.450 257 F HA 0.379 5.313 4.527 0.678 0.000 0.332 257 F C -1.597 173.860 175.800 -0.572 0.000 1.093 257 F CA -2.745 54.989 58.000 -0.443 0.000 1.003 257 F CB 0.747 39.540 39.000 -0.345 0.000 1.151 257 F HN 0.266 nan 8.300 nan 0.000 0.474 258 P HA 0.021 nan 4.420 nan 0.000 0.267 258 P C 0.624 177.644 177.300 -0.467 0.000 1.200 258 P CA 0.132 62.834 63.100 -0.664 0.000 0.772 258 P CB 0.622 31.636 31.700 -1.142 0.000 0.855 259 S N 1.240 116.821 115.700 -0.199 0.000 2.440 259 S HA -0.251 4.627 4.470 0.680 0.000 0.238 259 S C 1.512 176.107 174.600 -0.008 0.000 1.010 259 S CA 1.585 59.745 58.200 -0.066 0.000 0.972 259 S CB -1.306 61.895 63.200 0.001 0.000 0.774 259 S HN 0.726 nan 8.310 nan 0.000 0.501 260 H N -0.800 118.292 119.070 0.037 0.000 2.548 260 H HA 0.355 5.318 4.556 0.679 0.000 0.268 260 H C -0.045 175.413 175.328 0.216 0.000 0.975 260 H CA -0.396 55.715 56.048 0.105 0.000 1.195 260 H CB -0.612 29.207 29.762 0.094 0.000 1.397 260 H HN 0.275 nan 8.280 nan 0.000 0.572 261 F N 3.112 122.866 119.950 -0.327 0.000 2.578 261 F HA 0.092 5.029 4.527 0.683 0.000 0.381 261 F C 1.224 176.936 175.800 -0.146 0.000 1.069 261 F CA -0.569 57.281 58.000 -0.250 0.000 1.231 261 F CB 0.129 38.904 39.000 -0.375 0.000 1.086 261 F HN 0.345 nan 8.300 nan 0.000 0.564 262 S N 1.751 117.474 115.700 0.039 0.000 2.592 262 S HA 0.013 4.891 4.470 0.680 0.000 0.256 262 S C 1.344 175.920 174.600 -0.039 0.000 1.369 262 S CA -0.063 58.149 58.200 0.020 0.000 0.984 262 S CB 0.620 63.856 63.200 0.059 0.000 0.919 262 S HN 0.557 nan 8.310 nan 0.000 0.576 263 S N 0.829 116.519 115.700 -0.017 0.000 2.357 263 S HA -0.072 4.806 4.470 0.680 0.000 0.221 263 S C 1.506 176.075 174.600 -0.051 0.000 1.031 263 S CA 1.131 59.307 58.200 -0.040 0.000 0.982 263 S CB -0.767 62.429 63.200 -0.006 0.000 0.853 263 S HN 0.790 nan 8.310 nan 0.000 0.458 264 D N 1.416 121.833 120.400 0.029 0.000 2.116 264 D HA -0.114 4.934 4.640 0.680 0.000 0.193 264 D C 1.881 178.141 176.300 -0.066 0.000 0.998 264 D CA 0.764 54.845 54.000 0.134 0.000 0.836 264 D CB -0.503 40.462 40.800 0.276 0.000 0.951 264 D HN 0.215 nan 8.370 nan 0.000 0.449 265 L N 1.313 122.344 121.223 -0.320 0.000 2.017 265 L HA -0.134 4.614 4.340 0.680 0.000 0.208 265 L C 1.901 178.359 176.870 -0.687 0.000 1.073 265 L CA 1.758 56.098 54.840 -0.834 0.000 0.745 265 L CB -0.404 41.079 42.059 -0.959 0.000 0.894 265 L HN -0.117 nan 8.230 nan 0.000 0.432 266 K N -0.662 119.389 120.400 -0.581 0.000 2.103 266 K HA -0.239 4.489 4.320 0.680 0.000 0.207 266 K C 1.801 178.029 176.600 -0.619 0.000 1.048 266 K CA 1.817 57.562 56.287 -0.903 0.000 0.930 266 K CB -0.280 31.771 32.500 -0.748 0.000 0.716 266 K HN 0.479 nan 8.250 nan 0.000 0.444 267 D N 0.541 120.735 120.400 -0.343 0.000 2.162 267 D HA -0.113 4.935 4.640 0.680 0.000 0.205 267 D C 1.825 177.950 176.300 -0.291 0.000 0.964 267 D CA 0.250 54.140 54.000 -0.185 0.000 0.847 267 D CB 0.119 40.935 40.800 0.026 0.000 0.988 267 D HN -0.026 nan 8.370 nan 0.000 0.480 268 L N 0.556 121.472 121.223 -0.511 0.000 2.012 268 L HA -0.088 4.660 4.340 0.680 0.000 0.210 268 L C 1.969 178.547 176.870 -0.486 0.000 1.073 268 L CA 1.680 56.044 54.840 -0.794 0.000 0.748 268 L CB -0.796 40.722 42.059 -0.901 0.000 0.891 268 L HN 0.205 nan 8.230 nan 0.000 0.431 269 L N -0.894 120.083 121.223 -0.410 0.000 2.131 269 L HA -0.189 4.559 4.340 0.680 0.000 0.210 269 L C 2.756 179.586 176.870 -0.067 0.000 1.092 269 L CA 1.153 55.885 54.840 -0.180 0.000 0.759 269 L CB -0.495 41.568 42.059 0.007 0.000 0.903 269 L HN 0.276 nan 8.230 nan 0.000 0.435 270 R N -0.029 120.416 120.500 -0.093 0.000 2.148 270 R HA -0.093 4.655 4.340 0.680 0.000 0.223 270 R C 1.738 177.992 176.300 -0.076 0.000 1.088 270 R CA 1.293 57.403 56.100 0.016 0.000 0.985 270 R CB -0.206 30.107 30.300 0.021 0.000 0.880 270 R HN 0.487 nan 8.270 nan 0.000 0.451 271 N N -0.228 118.324 118.700 -0.247 0.000 2.416 271 N HA 0.010 5.158 4.740 0.680 0.000 0.177 271 N C 1.403 176.813 175.510 -0.167 0.000 1.036 271 N CA 0.350 53.185 53.050 -0.358 0.000 0.901 271 N CB 0.295 38.123 38.487 -1.098 0.000 0.976 271 N HN 0.093 nan 8.380 nan 0.000 0.444 272 L N 0.045 121.197 121.223 -0.119 0.000 2.145 272 L HA 0.122 4.870 4.340 0.680 0.000 0.201 272 L C 0.681 177.534 176.870 -0.028 0.000 1.075 272 L CA 0.489 55.350 54.840 0.034 0.000 0.773 272 L CB -0.029 42.056 42.059 0.043 0.000 0.936 272 L HN 0.114 nan 8.230 nan 0.000 0.451 273 L N 1.426 122.509 121.223 -0.233 0.000 2.821 273 L HA 0.060 4.808 4.340 0.680 0.000 0.239 273 L C 0.017 176.834 176.870 -0.088 0.000 1.391 273 L CA -0.206 54.250 54.840 -0.640 0.000 1.231 273 L CB -0.565 41.132 42.059 -0.605 0.000 1.598 273 L HN 0.202 nan 8.230 nan 0.000 0.428 274 Q N -0.178 119.771 119.800 0.248 0.000 2.340 274 Q HA 0.194 4.942 4.340 0.680 0.000 0.259 274 Q C 0.632 176.914 176.000 0.470 0.000 0.964 274 Q CA -0.217 55.783 55.803 0.327 0.000 0.900 274 Q CB 1.743 30.605 28.738 0.205 0.000 1.228 274 Q HN 0.188 nan 8.270 nan 0.000 0.449 275 V N 2.615 122.759 119.914 0.384 0.000 2.332 275 V HA -0.200 4.328 4.120 0.680 0.000 0.248 275 V C 0.636 176.796 176.094 0.109 0.000 1.055 275 V CA 1.912 64.317 62.300 0.176 0.000 1.038 275 V CB -0.607 31.272 31.823 0.092 0.000 0.651 275 V HN 0.831 nan 8.190 nan 0.000 0.450 276 D N -0.271 120.202 120.400 0.122 0.000 2.346 276 D HA 0.109 5.157 4.640 0.680 0.000 0.260 276 D C 0.967 177.336 176.300 0.115 0.000 1.252 276 D CA 0.321 54.378 54.000 0.095 0.000 0.895 276 D CB 0.708 41.559 40.800 0.085 0.000 1.097 276 D HN 0.144 nan 8.370 nan 0.000 0.489 277 L N 2.732 124.009 121.223 0.089 0.000 2.156 277 L HA -0.094 4.654 4.340 0.680 0.000 0.208 277 L C 2.494 179.418 176.870 0.091 0.000 1.095 277 L CA 1.270 56.169 54.840 0.097 0.000 0.770 277 L CB -0.583 41.514 42.059 0.063 0.000 0.914 277 L HN 0.570 nan 8.230 nan 0.000 0.439 278 T N -3.350 111.248 114.554 0.073 0.000 3.025 278 T HA -0.172 4.586 4.350 0.680 0.000 0.270 278 T C 1.667 176.421 174.700 0.090 0.000 1.126 278 T CA 1.122 63.263 62.100 0.068 0.000 1.105 278 T CB -0.041 68.858 68.868 0.053 0.000 0.884 278 T HN 0.266 nan 8.240 nan 0.000 0.522 279 K N -0.381 120.089 120.400 0.117 0.000 2.435 279 K HA 0.289 5.017 4.320 0.680 0.000 0.199 279 K C 0.942 177.670 176.600 0.213 0.000 1.153 279 K CA -0.433 55.944 56.287 0.151 0.000 0.974 279 K CB 0.512 33.089 32.500 0.129 0.000 0.997 279 K HN 0.158 nan 8.250 nan 0.000 0.547 280 R N 1.418 122.044 120.500 0.211 0.000 2.458 280 R HA 0.014 4.762 4.340 0.680 0.000 0.303 280 R C -0.769 175.720 176.300 0.315 0.000 1.013 280 R CA -0.221 56.039 56.100 0.266 0.000 1.026 280 R CB 0.130 30.601 30.300 0.285 0.000 0.948 280 R HN -0.190 nan 8.270 nan 0.000 0.417 281 F N 2.991 122.965 119.950 0.040 0.000 2.602 281 F HA 0.106 5.039 4.527 0.677 0.000 0.367 281 F C 1.741 177.395 175.800 -0.242 0.000 1.126 281 F CA 1.548 59.509 58.000 -0.065 0.000 1.321 281 F CB 0.970 39.940 39.000 -0.050 0.000 1.094 281 F HN 0.868 nan 8.300 nan 0.000 0.594 282 G N 2.802 111.381 108.800 -0.369 0.000 2.284 282 G HA2 -0.324 4.044 3.960 0.680 0.000 0.216 282 G HA3 -0.324 4.044 3.960 0.680 0.000 0.216 282 G C 1.077 175.801 174.900 -0.293 0.000 1.009 282 G CA 0.276 44.849 45.100 -0.879 0.000 0.625 282 G HN 0.661 nan 8.290 nan 0.000 0.501 283 N N 0.029 118.695 118.700 -0.057 0.000 2.254 283 N HA 0.291 5.439 4.740 0.680 0.000 0.190 283 N C 1.107 176.631 175.510 0.022 0.000 1.107 283 N CA -0.149 52.944 53.050 0.072 0.000 0.869 283 N CB 0.199 38.775 38.487 0.148 0.000 0.983 283 N HN 0.493 nan 8.380 nan 0.000 0.487 284 L N 0.652 121.856 121.223 -0.032 0.000 2.567 284 L HA 0.188 4.936 4.340 0.680 0.000 0.238 284 L C 1.884 178.721 176.870 -0.054 0.000 1.168 284 L CA -0.615 54.204 54.840 -0.035 0.000 0.817 284 L CB 0.214 42.240 42.059 -0.056 0.000 1.409 284 L HN -0.091 nan 8.230 nan 0.000 0.502 285 K N 0.612 120.983 120.400 -0.048 0.000 2.032 285 K HA -0.173 4.555 4.320 0.680 0.000 0.209 285 K C 1.417 177.976 176.600 -0.069 0.000 1.048 285 K CA 1.993 58.252 56.287 -0.046 0.000 0.927 285 K CB -0.191 32.288 32.500 -0.034 0.000 0.712 285 K HN 0.534 nan 8.250 nan 0.000 0.441 286 N N -0.356 118.281 118.700 -0.105 0.000 2.571 286 N HA -0.047 5.101 4.740 0.680 0.000 0.189 286 N C 0.915 176.329 175.510 -0.159 0.000 1.154 286 N CA 0.231 53.202 53.050 -0.132 0.000 0.907 286 N CB 0.190 38.574 38.487 -0.171 0.000 0.977 286 N HN 0.370 nan 8.380 nan 0.000 0.449 287 G N 0.640 109.349 108.800 -0.152 0.000 2.651 287 G HA2 -0.407 3.961 3.960 0.680 0.000 0.315 287 G HA3 -0.407 3.961 3.960 0.680 0.000 0.315 287 G C 0.842 175.576 174.900 -0.277 0.000 1.258 287 G CA 0.367 45.376 45.100 -0.153 0.000 1.002 287 G HN 0.206 nan 8.290 nan 0.000 0.551 288 V N 1.969 121.736 119.914 -0.246 0.000 2.809 288 V HA -0.058 4.470 4.120 0.680 0.000 0.256 288 V C 2.554 178.424 176.094 -0.373 0.000 1.080 288 V CA 2.484 64.560 62.300 -0.373 0.000 1.102 288 V CB -0.644 31.046 31.823 -0.221 0.000 0.705 288 V HN 0.628 nan 8.190 nan 0.000 0.475 289 N N 0.699 119.222 118.700 -0.295 0.000 2.289 289 N HA -0.163 4.985 4.740 0.680 0.000 0.184 289 N C 1.350 176.698 175.510 -0.270 0.000 1.016 289 N CA 1.608 54.497 53.050 -0.268 0.000 0.872 289 N CB -0.449 37.922 38.487 -0.193 0.000 0.973 289 N HN 0.512 nan 8.380 nan 0.000 0.433 290 D N 0.738 120.902 120.400 -0.392 0.000 2.228 290 D HA -0.081 4.967 4.640 0.680 0.000 0.203 290 D C 1.927 177.976 176.300 -0.417 0.000 0.988 290 D CA 0.613 54.224 54.000 -0.648 0.000 0.864 290 D CB 0.012 40.093 40.800 -1.198 0.000 0.928 290 D HN 0.389 nan 8.370 nan 0.000 0.469 291 I N -0.084 120.366 120.570 -0.200 0.000 2.556 291 I HA -0.076 4.502 4.170 0.680 0.000 0.251 291 I C 2.029 178.233 176.117 0.145 0.000 1.105 291 I CA 0.384 61.761 61.300 0.128 0.000 1.436 291 I CB 0.125 38.092 38.000 -0.055 0.000 1.139 291 I HN -0.209 nan 8.210 nan 0.000 0.438 292 K N 0.861 121.139 120.400 -0.203 0.000 2.280 292 K HA -0.068 4.660 4.320 0.680 0.000 0.202 292 K C 0.949 177.649 176.600 0.167 0.000 1.047 292 K CA 0.964 57.062 56.287 -0.314 0.000 0.942 292 K CB -0.040 31.879 32.500 -0.968 0.000 0.739 292 K HN 0.239 nan 8.250 nan 0.000 0.457 293 N N -0.166 118.621 118.700 0.145 0.000 2.203 293 N HA -0.050 5.098 4.740 0.680 0.000 0.207 293 N C -0.214 175.461 175.510 0.274 0.000 1.130 293 N CA 0.054 53.215 53.050 0.185 0.000 0.861 293 N CB 0.172 38.694 38.487 0.058 0.000 1.005 293 N HN 0.228 nan 8.380 nan 0.000 0.507 294 H N 1.489 120.772 119.070 0.356 0.000 2.757 294 H HA 0.080 5.044 4.556 0.681 0.000 0.370 294 H C 0.822 176.367 175.328 0.361 0.000 1.172 294 H CA 0.765 57.057 56.048 0.406 0.000 1.426 294 H CB 1.336 31.425 29.762 0.545 0.000 1.438 294 H HN -0.092 nan 8.280 nan 0.000 0.612 295 K N 2.468 122.814 120.400 -0.091 0.000 2.057 295 K HA -0.179 4.549 4.320 0.680 0.000 0.207 295 K C 1.970 178.738 176.600 0.280 0.000 1.049 295 K CA 1.365 57.696 56.287 0.073 0.000 0.931 295 K CB -0.144 32.313 32.500 -0.070 0.000 0.714 295 K HN 0.584 nan 8.250 nan 0.000 0.440 296 W N 0.342 121.838 121.300 0.326 0.000 2.341 296 W HA -0.181 4.883 4.660 0.673 0.000 0.283 296 W C 0.758 177.212 176.519 -0.108 0.000 1.215 296 W CA 1.409 58.773 57.345 0.032 0.000 1.211 296 W CB -0.061 29.317 29.460 -0.135 0.000 1.131 296 W HN -0.032 nan 8.180 nan 0.000 0.552 297 F N -0.365 119.738 119.950 0.255 0.000 2.660 297 F HA 0.294 5.226 4.527 0.675 0.000 0.302 297 F C 2.026 177.838 175.800 0.020 0.000 1.103 297 F CA 0.381 58.423 58.000 0.071 0.000 1.340 297 F CB -0.919 38.310 39.000 0.381 0.000 1.048 297 F HN -0.086 nan 8.300 nan 0.000 0.551 298 A N 0.140 123.045 122.820 0.142 0.000 1.940 298 A HA -0.246 4.482 4.320 0.680 0.000 0.219 298 A C 2.377 179.970 177.584 0.016 0.000 1.176 298 A CA 2.430 54.523 52.037 0.093 0.000 0.631 298 A CB -1.252 17.780 19.000 0.053 0.000 0.814 298 A HN 0.397 nan 8.150 nan 0.000 0.446 299 T N -2.840 111.673 114.554 -0.068 0.000 3.072 299 T HA 0.023 4.781 4.350 0.680 0.000 0.266 299 T C 0.754 175.373 174.700 -0.135 0.000 1.127 299 T CA 1.130 63.166 62.100 -0.107 0.000 1.107 299 T CB -0.822 67.952 68.868 -0.156 0.000 0.910 299 T HN 0.280 nan 8.240 nan 0.000 0.513 300 T N 3.417 117.871 114.554 -0.168 0.000 2.814 300 T HA 0.271 5.029 4.350 0.680 0.000 0.297 300 T C -0.475 174.008 174.700 -0.363 0.000 0.956 300 T CA -0.468 61.418 62.100 -0.357 0.000 1.123 300 T CB 0.975 69.443 68.868 -0.667 0.000 0.902 300 T HN 0.232 nan 8.240 nan 0.000 0.528 301 D N 2.005 122.246 120.400 -0.265 0.000 2.396 301 D HA 0.200 5.248 4.640 0.680 0.000 0.225 301 D C 0.140 176.367 176.300 -0.122 0.000 1.121 301 D CA -0.846 53.080 54.000 -0.124 0.000 0.853 301 D CB 0.390 41.170 40.800 -0.034 0.000 1.043 301 D HN 0.583 nan 8.370 nan 0.000 0.500 302 W N 3.555 124.882 121.300 0.045 0.000 2.402 302 W HA -0.081 4.977 4.660 0.663 0.000 0.286 302 W C 1.884 178.451 176.519 0.080 0.000 1.221 302 W CA -0.163 57.212 57.345 0.050 0.000 1.257 302 W CB -0.062 29.406 29.460 0.013 0.000 1.120 302 W HN 0.448 nan 8.180 nan 0.000 0.551 303 I N 0.285 121.004 120.570 0.249 0.000 2.233 303 I HA -0.181 4.397 4.170 0.680 0.000 0.243 303 I C 2.508 178.725 176.117 0.167 0.000 1.093 303 I CA 1.607 63.009 61.300 0.170 0.000 1.380 303 I CB -1.978 36.080 38.000 0.096 0.000 1.067 303 I HN -0.030 nan 8.210 nan 0.000 0.413 304 A N 1.446 124.337 122.820 0.118 0.000 1.940 304 A HA -0.174 4.554 4.320 0.680 0.000 0.219 304 A C 2.256 179.928 177.584 0.146 0.000 1.176 304 A CA 1.260 53.357 52.037 0.100 0.000 0.631 304 A CB -0.612 18.427 19.000 0.065 0.000 0.814 304 A HN 0.271 nan 8.150 nan 0.000 0.446 305 I N -1.443 119.225 120.570 0.163 0.000 2.118 305 I HA -0.274 4.304 4.170 0.680 0.000 0.241 305 I C 2.410 178.741 176.117 0.357 0.000 1.070 305 I CA 1.950 63.388 61.300 0.228 0.000 1.327 305 I CB -1.619 36.425 38.000 0.074 0.000 1.034 305 I HN 0.593 nan 8.210 nan 0.000 0.405 306 Y N 1.874 122.316 120.300 0.237 0.000 2.165 306 Y HA -0.284 4.686 4.550 0.701 0.000 0.286 306 Y C 2.703 178.561 175.900 -0.070 0.000 1.155 306 Y CA 1.926 60.102 58.100 0.127 0.000 1.164 306 Y CB -0.302 38.147 38.460 -0.017 0.000 0.978 306 Y HN 0.276 nan 8.280 nan 0.000 0.513 307 Q N -0.167 119.633 119.800 0.000 0.000 2.378 307 Q HA -0.020 4.728 4.340 0.680 0.000 0.205 307 Q C 0.276 176.149 176.000 -0.213 0.000 0.954 307 Q CA 0.849 56.581 55.803 -0.120 0.000 0.901 307 Q CB 0.146 28.894 28.738 0.018 0.000 0.981 307 Q HN 0.426 nan 8.270 nan 0.000 0.483 308 R N -1.029 119.348 120.500 -0.205 0.000 3.644 308 R HA -0.180 4.568 4.340 0.680 0.000 0.308 308 R C 0.278 176.493 176.300 -0.142 0.000 1.161 308 R CA 0.615 56.429 56.100 -0.478 0.000 0.819 308 R CB -1.339 28.524 30.300 -0.728 0.000 1.363 308 R HN 0.095 nan 8.270 nan 0.000 0.479 309 K N 0.010 120.428 120.400 0.029 0.000 2.355 309 K HA 0.173 4.901 4.320 0.680 0.000 0.198 309 K C 0.356 177.023 176.600 0.111 0.000 1.039 309 K CA 0.127 56.446 56.287 0.052 0.000 1.075 309 K CB 0.981 33.495 32.500 0.022 0.000 0.870 309 K HN -0.060 nan 8.250 nan 0.000 0.540 310 V N 2.409 122.456 119.914 0.221 0.000 2.715 310 V HA 0.005 4.533 4.120 0.680 0.000 0.299 310 V C 0.417 176.609 176.094 0.164 0.000 1.054 310 V CA -0.306 62.109 62.300 0.192 0.000 1.077 310 V CB 1.134 33.125 31.823 0.280 0.000 0.972 310 V HN 0.207 nan 8.190 nan 0.000 0.484 311 E N 2.849 123.027 120.200 -0.036 0.000 2.316 311 E HA 0.459 5.217 4.350 0.680 0.000 0.275 311 E C -0.004 176.343 176.600 -0.421 0.000 1.029 311 E CA -0.538 55.780 56.400 -0.137 0.000 0.871 311 E CB 1.121 30.732 29.700 -0.149 0.000 1.022 311 E HN 0.858 nan 8.360 nan 0.000 0.418 312 A N 5.702 128.250 122.820 -0.454 0.000 2.388 312 A HA 0.236 4.964 4.320 0.680 0.000 0.257 312 A C -1.546 175.557 177.584 -0.802 0.000 1.095 312 A CA -1.143 50.330 52.037 -0.940 0.000 0.791 312 A CB 0.266 18.951 19.000 -0.525 0.000 1.029 312 A HN 0.652 nan 8.150 nan 0.000 0.489 313 P HA 0.004 nan 4.420 nan 0.000 0.230 313 P C -0.254 176.712 177.300 -0.557 0.000 1.158 313 P CA 1.034 63.660 63.100 -0.791 0.000 0.769 313 P CB -0.015 31.059 31.700 -1.044 0.000 0.807 314 F N 0.236 119.790 119.950 -0.660 0.000 2.630 314 F HA 0.485 5.413 4.527 0.667 0.000 0.325 314 F C -1.709 173.942 175.800 -0.248 0.000 1.184 314 F CA -1.447 56.308 58.000 -0.410 0.000 1.011 314 F CB 1.038 39.804 39.000 -0.389 0.000 1.268 314 F HN -0.430 nan 8.300 nan 0.000 0.480 315 I N 8.585 128.609 120.570 -0.910 0.000 2.330 315 I HA 0.413 4.991 4.170 0.680 0.000 0.289 315 I C -2.016 173.416 176.117 -1.141 0.000 1.001 315 I CA -2.610 58.266 61.300 -0.707 0.000 1.193 315 I CB 1.149 38.983 38.000 -0.276 0.000 1.345 315 I HN 0.362 nan 8.210 nan 0.000 0.461 316 P HA 0.039 nan 4.420 nan 0.000 0.268 316 P C -0.852 175.630 177.300 -1.363 0.000 1.208 316 P CA -0.464 61.986 63.100 -1.084 0.000 0.777 316 P CB 0.245 31.585 31.700 -0.601 0.000 0.875 317 K N 2.243 122.111 120.400 -0.887 0.000 2.350 317 K HA 0.394 5.123 4.320 0.680 0.000 0.279 317 K C -0.961 175.110 176.600 -0.881 0.000 1.027 317 K CA -0.091 55.782 56.287 -0.691 0.000 0.969 317 K CB 0.087 32.423 32.500 -0.274 0.000 0.954 317 K HN 0.245 nan 8.250 nan 0.000 0.474 318 F N 1.282 121.226 119.950 -0.011 0.000 2.593 318 F HA 0.399 5.329 4.527 0.672 0.000 0.320 318 F C 0.677 176.490 175.800 0.022 0.000 1.060 318 F CA -1.011 56.999 58.000 0.017 0.000 0.940 318 F CB 2.514 41.519 39.000 0.009 0.000 1.268 318 F HN 0.513 nan 8.300 nan 0.000 0.475 319 K N 0.392 120.935 120.400 0.239 0.000 2.554 319 K HA 0.502 5.230 4.320 0.680 0.000 0.211 319 K C -0.147 176.523 176.600 0.116 0.000 1.226 319 K CA -0.149 56.220 56.287 0.137 0.000 1.025 319 K CB 1.892 34.452 32.500 0.101 0.000 1.021 319 K HN 0.880 nan 8.250 nan 0.000 0.600 320 G N 0.763 109.643 108.800 0.132 0.000 2.352 320 G HA2 -0.017 4.351 3.960 0.680 0.000 0.302 320 G HA3 -0.017 4.351 3.960 0.680 0.000 0.302 320 G C -2.639 172.299 174.900 0.062 0.000 1.370 320 G CA -1.059 44.090 45.100 0.081 0.000 0.918 320 G HN -0.256 nan 8.290 nan 0.000 0.610 321 P HA 0.035 nan 4.420 nan 0.000 0.214 321 P C 1.512 178.678 177.300 -0.224 0.000 1.169 321 P CA 2.179 65.260 63.100 -0.032 0.000 0.908 321 P CB 0.100 31.817 31.700 0.028 0.000 0.791 322 G N -0.767 107.788 108.800 -0.408 0.000 4.291 322 G HA2 0.168 4.536 3.960 0.680 0.000 0.304 322 G HA3 0.168 4.536 3.960 0.680 0.000 0.304 322 G C -0.884 173.902 174.900 -0.189 0.000 1.264 322 G CA -0.118 44.564 45.100 -0.696 0.000 1.039 322 G HN 0.189 nan 8.290 nan 0.000 0.578 323 D N -0.205 120.213 120.400 0.029 0.000 2.255 323 D HA 0.400 5.448 4.640 0.680 0.000 0.249 323 D C 1.357 177.834 176.300 0.295 0.000 1.078 323 D CA -0.042 54.048 54.000 0.150 0.000 0.896 323 D CB 1.441 42.349 40.800 0.180 0.000 1.194 323 D HN 0.026 nan 8.370 nan 0.000 0.429 324 T N -1.030 113.689 114.554 0.274 0.000 3.170 324 T HA 0.075 4.833 4.350 0.680 0.000 0.288 324 T C 1.390 176.311 174.700 0.368 0.000 0.992 324 T CA 0.229 62.568 62.100 0.398 0.000 0.909 324 T CB -0.488 68.547 68.868 0.278 0.000 1.133 324 T HN 0.277 nan 8.240 nan 0.000 0.530 325 S N 1.613 117.460 115.700 0.245 0.000 2.507 325 S HA -0.016 4.862 4.470 0.680 0.000 0.235 325 S C 1.485 176.154 174.600 0.114 0.000 0.988 325 S CA 0.282 58.577 58.200 0.159 0.000 0.944 325 S CB -0.609 62.655 63.200 0.105 0.000 0.762 325 S HN 0.452 nan 8.310 nan 0.000 0.526 326 N N 0.363 119.123 118.700 0.100 0.000 2.398 326 N HA 0.281 5.429 4.740 0.680 0.000 0.188 326 N C -0.927 174.359 175.510 -0.373 0.000 1.122 326 N CA 0.277 53.258 53.050 -0.114 0.000 0.866 326 N CB 0.013 38.429 38.487 -0.119 0.000 0.970 326 N HN 0.399 nan 8.380 nan 0.000 0.462 327 F N 0.365 120.408 119.950 0.154 0.000 2.538 327 F HA 0.321 5.249 4.527 0.668 0.000 0.325 327 F C 0.762 176.647 175.800 0.141 0.000 1.066 327 F CA -1.141 56.965 58.000 0.177 0.000 0.946 327 F CB 1.051 40.192 39.000 0.235 0.000 1.199 327 F HN -0.271 nan 8.300 nan 0.000 0.473 328 D N 0.451 121.051 120.400 0.335 0.000 2.377 328 D HA 0.171 5.219 4.640 0.680 0.000 0.245 328 D C -0.794 175.532 176.300 0.043 0.000 1.196 328 D CA 0.023 54.070 54.000 0.078 0.000 0.962 328 D CB 0.557 41.270 40.800 -0.145 0.000 1.127 328 D HN 0.308 nan 8.370 nan 0.000 0.471 329 D N 0.115 120.430 120.400 -0.142 0.000 2.177 329 D HA 0.281 5.329 4.640 0.680 0.000 0.247 329 D C -0.533 175.563 176.300 -0.339 0.000 1.063 329 D CA -0.021 53.934 54.000 -0.076 0.000 0.867 329 D CB 0.810 41.595 40.800 -0.025 0.000 1.168 329 D HN 0.246 nan 8.370 nan 0.000 0.445 330 Y N -0.193 120.142 120.300 0.058 0.000 2.536 330 Y HA 0.157 5.115 4.550 0.679 0.000 0.347 330 Y C 0.646 176.568 175.900 0.036 0.000 1.000 330 Y CA -1.116 57.010 58.100 0.043 0.000 1.051 330 Y CB 1.437 39.920 38.460 0.038 0.000 1.259 330 Y HN 0.245 nan 8.280 nan 0.000 0.468 331 E N 2.817 123.122 120.200 0.176 0.000 2.351 331 E HA 0.046 4.804 4.350 0.680 0.000 0.266 331 E C -0.652 176.015 176.600 0.112 0.000 1.031 331 E CA -0.525 55.942 56.400 0.111 0.000 0.911 331 E CB 0.574 30.324 29.700 0.082 0.000 0.986 331 E HN 0.458 nan 8.360 nan 0.000 0.446 332 E N 3.679 123.932 120.200 0.088 0.000 2.409 332 E HA 0.084 4.842 4.350 0.680 0.000 0.257 332 E C -0.280 176.352 176.600 0.054 0.000 1.150 332 E CA 0.310 56.752 56.400 0.070 0.000 0.942 332 E CB 0.810 30.548 29.700 0.063 0.000 0.979 332 E HN 0.586 nan 8.360 nan 0.000 0.447 333 E N 0.879 121.106 120.200 0.045 0.000 2.311 333 E HA 0.100 4.859 4.350 0.680 0.000 0.281 333 E C -1.088 175.533 176.600 0.036 0.000 0.905 333 E CA -0.338 56.084 56.400 0.037 0.000 0.778 333 E CB 1.313 31.032 29.700 0.032 0.000 1.240 333 E HN 0.327 nan 8.360 nan 0.000 0.410 334 E N 2.948 123.169 120.200 0.034 0.000 2.414 334 E HA 0.048 4.806 4.350 0.680 0.000 0.263 334 E C -0.069 176.554 176.600 0.038 0.000 1.000 334 E CA 0.008 56.429 56.400 0.036 0.000 0.914 334 E CB 0.779 30.497 29.700 0.031 0.000 0.948 334 E HN 0.301 nan 8.360 nan 0.000 0.444 335 I N 3.415 124.014 120.570 0.049 0.000 2.483 335 I HA -0.011 4.567 4.170 0.680 0.000 0.291 335 I C 0.829 176.980 176.117 0.056 0.000 1.112 335 I CA 0.669 62.007 61.300 0.062 0.000 1.350 335 I CB -0.025 38.036 38.000 0.100 0.000 1.419 335 I HN 0.216 nan 8.210 nan 0.000 0.523 336 R N 5.428 125.953 120.500 0.042 0.000 2.265 336 R HA 0.661 5.409 4.340 0.680 0.000 0.319 336 R C -0.785 175.541 176.300 0.043 0.000 1.006 336 R CA -0.464 55.658 56.100 0.037 0.000 0.880 336 R CB 0.945 31.260 30.300 0.024 0.000 1.077 336 R HN 0.435 nan 8.270 nan 0.000 0.454 340 N N 3.438 122.148 118.700 0.016 0.000 2.443 340 N HA 0.267 5.415 4.740 0.680 0.000 0.295 340 N C -0.948 174.573 175.510 0.018 0.000 1.076 340 N CA -0.456 52.604 53.050 0.017 0.000 0.919 340 N CB 2.072 40.568 38.487 0.014 0.000 1.176 340 N HN 0.299 nan 8.380 nan 0.000 0.487 341 E N 1.813 122.026 120.200 0.022 0.000 2.316 341 E HA 0.036 4.794 4.350 0.680 0.000 0.275 341 E C -0.786 175.829 176.600 0.026 0.000 1.029 341 E CA -0.137 56.279 56.400 0.026 0.000 0.871 341 E CB 0.528 30.248 29.700 0.034 0.000 1.022 341 E HN 0.210 nan 8.360 nan 0.000 0.418 342 K N 3.057 123.470 120.400 0.020 0.000 2.206 342 K HA 0.233 4.961 4.320 0.680 0.000 0.264 342 K C -0.140 176.499 176.600 0.066 0.000 0.967 342 K CA -0.614 55.689 56.287 0.026 0.000 0.844 342 K CB 1.324 33.823 32.500 -0.002 0.000 1.099 342 K HN 0.729 nan 8.250 nan 0.000 0.441 343 C N 1.866 121.223 119.300 0.095 0.000 4.167 343 C HA -0.139 4.730 4.460 0.680 0.000 0.302 343 C C 1.934 177.045 174.990 0.202 0.000 1.384 343 C CA 0.388 59.506 59.018 0.166 0.000 2.041 343 C CB -2.547 25.391 27.740 0.330 0.000 1.303 343 C HN 1.095 nan 8.230 nan 0.000 0.718 344 G N 1.280 110.148 108.800 0.114 0.000 2.491 344 G HA2 -0.229 4.139 3.960 0.680 0.000 0.218 344 G HA3 -0.229 4.139 3.960 0.680 0.000 0.218 344 G C 1.523 176.477 174.900 0.090 0.000 1.180 344 G CA 1.309 46.472 45.100 0.104 0.000 0.774 344 G HN 0.652 nan 8.290 nan 0.000 0.562 345 K N 0.813 121.235 120.400 0.037 0.000 2.103 345 K HA 0.033 4.761 4.320 0.680 0.000 0.204 345 K C 2.208 178.769 176.600 -0.065 0.000 1.052 345 K CA 1.111 57.396 56.287 -0.004 0.000 0.945 345 K CB -0.526 31.964 32.500 -0.017 0.000 0.722 345 K HN 0.284 nan 8.250 nan 0.000 0.443 346 E N 0.373 120.492 120.200 -0.134 0.000 2.130 346 E HA -0.130 4.628 4.350 0.680 0.000 0.196 346 E C 0.847 177.096 176.600 -0.584 0.000 0.998 346 E CA 1.268 57.415 56.400 -0.423 0.000 0.806 346 E CB -0.235 29.089 29.700 -0.627 0.000 0.738 346 E HN 0.338 nan 8.360 nan 0.000 0.459 347 F N -0.584 119.361 119.950 -0.007 0.000 2.698 347 F HA 0.215 5.149 4.527 0.679 0.000 0.304 347 F C 1.450 177.293 175.800 0.073 0.000 1.108 347 F CA -0.148 57.864 58.000 0.019 0.000 1.263 347 F CB 0.044 39.005 39.000 -0.065 0.000 1.013 347 F HN -0.138 nan 8.300 nan 0.000 0.532 348 T N -0.370 114.263 114.554 0.132 0.000 2.685 348 T HA -0.328 4.430 4.350 0.680 0.000 0.268 348 T C 1.785 176.556 174.700 0.117 0.000 1.034 348 T CA 2.134 64.297 62.100 0.105 0.000 1.149 348 T CB -0.290 68.603 68.868 0.041 0.000 0.860 348 T HN 0.600 nan 8.240 nan 0.000 0.449 349 E N 0.154 120.416 120.200 0.104 0.000 2.478 349 E HA 0.073 4.831 4.350 0.680 0.000 0.194 349 E C 0.753 177.409 176.600 0.093 0.000 1.045 349 E CA -0.417 56.018 56.400 0.059 0.000 0.868 349 E CB -0.188 29.510 29.700 -0.003 0.000 0.885 349 E HN 0.475 nan 8.360 nan 0.000 0.505 350 F N 0.000 119.990 119.950 0.067 0.000 2.286 350 F HA 0.000 4.934 4.527 0.679 0.000 0.279 350 F CA 0.000 58.044 58.000 0.074 0.000 1.383 350 F CB 0.000 39.073 39.000 0.122 0.000 1.145 350 F HN 0.000 nan 8.300 nan 0.000 0.574