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 3agl_1_B DATA FIRST_RESID 14 DATA SEQUENCE SVKEFLAKAK EDFLKKWESP AQNTAHLDQF ERIKTLGTGS FGRVMLVKHK DATA SEQUENCE ETGNHYAMKI LDKQKVVKLK QIEHTLNEKR ILQAVNFPFL VKLEFSFKDN DATA SEQUENCE SNLYMVMEYV PGGEMFSHLR RIGRFSEPHA RFYAAQIVLT FEYLHSLDLI DATA SEQUENCE YRDLKPENLL IDQQGYIQVT DFGFAKRVKG RTWXLCGTPE YLAPEIILSK DATA SEQUENCE GYNKAVDWWA LGVLIYEMAA GYPPFFADQP IQIYEKIVSG KVRFPSHFSS DATA SEQUENCE DLKDLLRNLL QVDLTKRFGN LKNGVNDIKN HKWFATTDWI AIYQRKVEAP DATA SEQUENCE FIPKFKGPGD TSNFDDYEEE EIRVXINEKC GKEFSEF 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 0.000 174.635 174.600 0.058 0.000 1.055 14 S CA 0.000 58.221 58.200 0.035 0.000 1.107 14 S CB 0.000 63.209 63.200 0.015 0.000 0.593 15 V N 3.321 123.251 119.914 0.027 0.000 2.261 15 V HA -0.117 4.005 4.120 0.003 0.000 0.246 15 V C 2.372 178.533 176.094 0.113 0.000 1.047 15 V CA 2.412 64.739 62.300 0.044 0.000 1.015 15 V CB -0.701 31.113 31.823 -0.015 0.000 0.642 15 V HN 0.426 nan 8.190 nan 0.000 0.446 16 K N -0.179 120.258 120.400 0.063 0.000 2.089 16 K HA -0.271 4.051 4.320 0.003 0.000 0.210 16 K C 2.155 178.795 176.600 0.068 0.000 1.048 16 K CA 2.221 58.540 56.287 0.054 0.000 0.926 16 K CB -0.225 32.292 32.500 0.027 0.000 0.714 16 K HN 0.604 nan 8.250 nan 0.000 0.448 17 E N -0.295 119.952 120.200 0.078 0.000 2.072 17 E HA -0.168 4.184 4.350 0.003 0.000 0.190 17 E C 1.853 178.511 176.600 0.097 0.000 0.982 17 E CA 0.873 57.316 56.400 0.071 0.000 0.803 17 E CB -0.163 29.576 29.700 0.065 0.000 0.755 17 E HN 0.258 nan 8.360 nan 0.000 0.453 18 F N 1.578 121.530 119.950 0.003 0.000 2.126 18 F HA -0.199 4.330 4.527 0.003 0.000 0.299 18 F C 1.851 177.680 175.800 0.048 0.000 1.096 18 F CA 1.375 59.383 58.000 0.014 0.000 1.255 18 F CB -0.008 38.977 39.000 -0.025 0.000 0.997 18 F HN -0.090 nan 8.300 nan 0.000 0.479 19 L N -0.364 120.935 121.223 0.127 0.000 2.179 19 L HA -0.048 4.294 4.340 0.003 0.000 0.208 19 L C 2.779 179.617 176.870 -0.054 0.000 1.096 19 L CA 0.772 55.628 54.840 0.027 0.000 0.779 19 L CB -1.091 41.029 42.059 0.102 0.000 0.922 19 L HN 0.238 nan 8.230 nan 0.000 0.443 20 A N -0.061 122.745 122.820 -0.023 0.000 1.877 20 A HA -0.212 4.110 4.320 0.003 0.000 0.216 20 A C 2.419 179.976 177.584 -0.045 0.000 1.186 20 A CA 1.545 53.567 52.037 -0.026 0.000 0.620 20 A CB -0.358 18.640 19.000 -0.003 0.000 0.822 20 A HN 0.130 nan 8.150 nan 0.000 0.443 21 K N -0.107 120.247 120.400 -0.076 0.000 2.026 21 K HA -0.069 4.253 4.320 0.003 0.000 0.208 21 K C 2.224 178.760 176.600 -0.107 0.000 1.048 21 K CA 1.473 57.707 56.287 -0.089 0.000 0.929 21 K CB -0.632 31.799 32.500 -0.115 0.000 0.713 21 K HN 0.387 nan 8.250 nan 0.000 0.439 22 A N 1.200 123.896 122.820 -0.207 0.000 1.972 22 A HA -0.186 4.136 4.320 0.003 0.000 0.219 22 A C 2.164 179.751 177.584 0.004 0.000 1.169 22 A CA 1.842 53.817 52.037 -0.103 0.000 0.635 22 A CB -0.342 18.588 19.000 -0.117 0.000 0.810 22 A HN 0.356 nan 8.150 nan 0.000 0.446 23 K N -0.394 119.984 120.400 -0.038 0.000 2.025 23 K HA -0.165 4.157 4.320 0.003 0.000 0.207 23 K C 2.070 178.729 176.600 0.099 0.000 1.049 23 K CA 1.480 57.773 56.287 0.010 0.000 0.933 23 K CB -0.175 32.305 32.500 -0.035 0.000 0.714 23 K HN 0.610 nan 8.250 nan 0.000 0.438 24 E N 0.489 120.718 120.200 0.049 0.000 2.049 24 E HA -0.241 4.110 4.350 0.003 0.000 0.198 24 E C 1.492 178.133 176.600 0.067 0.000 1.007 24 E CA 1.961 58.391 56.400 0.050 0.000 0.809 24 E CB 0.024 29.737 29.700 0.022 0.000 0.749 24 E HN 0.306 nan 8.360 nan 0.000 0.450 25 D N -0.218 120.223 120.400 0.069 0.000 2.104 25 D HA -0.188 4.453 4.640 0.003 0.000 0.194 25 D C 1.662 178.038 176.300 0.126 0.000 0.994 25 D CA 0.938 54.987 54.000 0.082 0.000 0.830 25 D CB -0.491 40.358 40.800 0.081 0.000 0.959 25 D HN 0.225 nan 8.370 nan 0.000 0.452 26 F N 1.098 121.067 119.950 0.032 0.000 2.102 26 F HA -0.114 4.415 4.527 0.003 0.000 0.298 26 F C 2.073 177.928 175.800 0.093 0.000 1.105 26 F CA 1.168 59.196 58.000 0.048 0.000 1.239 26 F CB -0.262 38.716 39.000 -0.038 0.000 0.991 26 F HN -0.110 nan 8.300 nan 0.000 0.474 27 L N 0.040 121.278 121.223 0.025 0.000 2.109 27 L HA -0.171 4.171 4.340 0.003 0.000 0.207 27 L C 2.410 179.270 176.870 -0.017 0.000 1.086 27 L CA 1.269 56.092 54.840 -0.029 0.000 0.760 27 L CB -0.633 41.488 42.059 0.104 0.000 0.910 27 L HN 0.064 nan 8.230 nan 0.000 0.437 28 K N 0.378 120.774 120.400 -0.006 0.000 2.032 28 K HA -0.212 4.110 4.320 0.003 0.000 0.209 28 K C 2.130 178.706 176.600 -0.041 0.000 1.048 28 K CA 1.626 57.906 56.287 -0.011 0.000 0.927 28 K CB -0.062 32.439 32.500 0.002 0.000 0.712 28 K HN 0.198 nan 8.250 nan 0.000 0.441 29 K N -0.305 120.056 120.400 -0.065 0.000 2.103 29 K HA -0.135 4.187 4.320 0.003 0.000 0.204 29 K C 1.878 178.409 176.600 -0.115 0.000 1.052 29 K CA 1.018 57.259 56.287 -0.077 0.000 0.945 29 K CB -0.140 32.331 32.500 -0.048 0.000 0.722 29 K HN 0.359 nan 8.250 nan 0.000 0.443 30 W N 2.357 123.383 121.300 -0.456 0.000 2.358 30 W HA -0.206 4.456 4.660 0.003 0.000 0.303 30 W C 1.139 177.517 176.519 -0.236 0.000 1.208 30 W CA 1.368 58.427 57.345 -0.477 0.000 1.274 30 W CB 0.215 29.172 29.460 -0.838 0.000 1.138 30 W HN 0.065 nan 8.180 nan 0.000 0.515 31 E N 0.053 120.189 120.200 -0.107 0.000 2.216 31 E HA -0.081 4.271 4.350 0.003 0.000 0.192 31 E C 0.720 177.228 176.600 -0.154 0.000 0.988 31 E CA 1.097 57.419 56.400 -0.131 0.000 0.834 31 E CB -0.134 29.557 29.700 -0.014 0.000 0.772 31 E HN 0.175 nan 8.360 nan 0.000 0.479 32 S N 0.951 116.570 115.700 -0.134 0.000 2.389 32 S HA 0.453 4.925 4.470 0.003 0.000 0.201 32 S C -2.841 171.690 174.600 -0.115 0.000 1.422 32 S CA -1.552 56.580 58.200 -0.113 0.000 1.216 32 S CB 1.571 64.731 63.200 -0.067 0.000 1.130 32 S HN -0.229 nan 8.310 nan 0.000 0.465 33 P HA 0.370 nan 4.420 nan 0.000 0.271 33 P C 0.080 177.323 177.300 -0.095 0.000 1.220 33 P CA -0.085 62.929 63.100 -0.144 0.000 0.768 33 P CB 0.461 32.040 31.700 -0.201 0.000 0.848 34 A N 3.448 126.225 122.820 -0.073 0.000 2.565 34 A HA 0.115 4.437 4.320 0.003 0.000 0.237 34 A C 0.176 177.731 177.584 -0.047 0.000 1.053 34 A CA 0.645 52.657 52.037 -0.040 0.000 0.755 34 A CB -0.442 18.542 19.000 -0.027 0.000 0.980 34 A HN 0.617 nan 8.150 nan 0.000 0.506 35 Q N 1.215 121.016 119.800 0.002 0.000 2.309 35 Q HA 0.382 4.724 4.340 0.003 0.000 0.273 35 Q C -0.462 175.599 176.000 0.102 0.000 1.040 35 Q CA -0.596 55.224 55.803 0.027 0.000 0.834 35 Q CB 1.274 30.023 28.738 0.017 0.000 1.345 35 Q HN 0.953 nan 8.270 nan 0.000 0.414 36 N N 1.120 119.925 118.700 0.175 0.000 2.727 36 N HA -0.160 4.582 4.740 0.003 0.000 0.251 36 N C -0.201 175.428 175.510 0.198 0.000 1.040 36 N CA 1.399 54.583 53.050 0.223 0.000 0.712 36 N CB -0.908 37.678 38.487 0.165 0.000 0.912 36 N HN 0.729 nan 8.380 nan 0.000 0.545 37 T N -3.051 111.662 114.554 0.265 0.000 3.086 37 T HA 0.665 5.017 4.350 0.003 0.000 0.250 37 T C 0.661 175.502 174.700 0.236 0.000 1.074 37 T CA 0.453 62.714 62.100 0.268 0.000 0.988 37 T CB 0.459 69.524 68.868 0.329 0.000 0.988 37 T HN 0.666 nan 8.240 nan 0.000 0.530 38 A N 0.209 123.092 122.820 0.104 0.000 2.557 38 A HA 0.683 5.005 4.320 0.003 0.000 0.292 38 A C -1.672 175.498 177.584 -0.691 0.000 1.139 38 A CA -0.923 50.964 52.037 -0.250 0.000 0.665 38 A CB 1.040 19.896 19.000 -0.240 0.000 1.285 38 A HN 0.402 nan 8.150 nan 0.000 0.433 39 H N -0.294 118.225 119.070 -0.919 0.000 2.895 39 H HA 0.448 5.006 4.556 0.003 0.000 0.373 39 H C 0.146 174.980 175.328 -0.823 0.000 1.174 39 H CA -0.435 55.016 56.048 -0.994 0.000 1.144 39 H CB 1.990 31.472 29.762 -0.466 0.000 1.793 39 H HN 0.601 nan 8.280 nan 0.000 0.551 40 L N 2.140 122.844 121.223 -0.865 0.000 2.127 40 L HA -0.125 4.217 4.340 0.003 0.000 0.211 40 L C 1.169 178.077 176.870 0.064 0.000 1.089 40 L CA 1.878 56.586 54.840 -0.220 0.000 0.757 40 L CB -0.424 41.462 42.059 -0.289 0.000 0.899 40 L HN 0.595 nan 8.230 nan 0.000 0.434 41 D N -0.939 119.552 120.400 0.152 0.000 2.378 41 D HA -0.123 4.518 4.640 0.003 0.000 0.227 41 D C 1.856 178.056 176.300 -0.166 0.000 1.012 41 D CA 0.555 54.568 54.000 0.021 0.000 0.905 41 D CB 0.030 40.829 40.800 -0.001 0.000 0.895 41 D HN 0.554 nan 8.370 nan 0.000 0.532 42 Q N -0.860 118.736 119.800 -0.341 0.000 2.451 42 Q HA 0.085 4.427 4.340 0.003 0.000 0.206 42 Q C -0.352 175.072 176.000 -0.959 0.000 0.947 42 Q CA 0.367 55.702 55.803 -0.780 0.000 0.937 42 Q CB 0.332 28.417 28.738 -1.089 0.000 1.025 42 Q HN 0.181 nan 8.270 nan 0.000 0.511 43 F N 0.136 119.983 119.950 -0.172 0.000 2.529 43 F HA 0.292 4.821 4.527 0.003 0.000 0.320 43 F C -0.039 175.733 175.800 -0.047 0.000 1.118 43 F CA -1.240 56.714 58.000 -0.077 0.000 0.915 43 F CB 1.434 40.441 39.000 0.012 0.000 1.161 43 F HN -0.196 nan 8.300 nan 0.000 0.445 44 E N 3.785 124.061 120.200 0.128 0.000 2.229 44 E HA 0.183 4.535 4.350 0.003 0.000 0.283 44 E C -0.305 176.365 176.600 0.117 0.000 1.030 44 E CA -0.759 55.692 56.400 0.086 0.000 0.836 44 E CB 0.891 30.612 29.700 0.035 0.000 1.068 44 E HN 0.660 nan 8.360 nan 0.000 0.401 45 R N 5.861 126.417 120.500 0.093 0.000 2.267 45 R HA 0.146 4.488 4.340 0.003 0.000 0.319 45 R C 0.170 176.504 176.300 0.057 0.000 1.067 45 R CA -0.049 56.097 56.100 0.077 0.000 0.936 45 R CB 0.376 30.717 30.300 0.069 0.000 1.006 45 R HN 0.699 nan 8.270 nan 0.000 0.452 46 I N 2.700 123.298 120.570 0.046 0.000 2.900 46 I HA 0.181 4.353 4.170 0.003 0.000 0.251 46 I C 0.381 176.509 176.117 0.019 0.000 1.102 46 I CA 0.228 61.548 61.300 0.034 0.000 1.457 46 I CB 0.199 38.222 38.000 0.039 0.000 1.285 46 I HN 0.504 nan 8.210 nan 0.000 0.459 47 K N 0.204 120.602 120.400 -0.003 0.000 2.542 47 K HA 0.321 4.643 4.320 0.003 0.000 0.259 47 K C -1.134 175.464 176.600 -0.003 0.000 0.932 47 K CA -0.444 55.847 56.287 0.007 0.000 0.820 47 K CB 2.047 34.548 32.500 0.001 0.000 1.345 47 K HN -0.160 nan 8.250 nan 0.000 0.432 48 T N 4.423 118.999 114.554 0.038 0.000 2.814 48 T HA 0.189 4.541 4.350 0.003 0.000 0.297 48 T C 1.040 175.776 174.700 0.061 0.000 0.956 48 T CA -0.083 62.031 62.100 0.023 0.000 1.123 48 T CB 0.330 69.226 68.868 0.047 0.000 0.902 48 T HN 0.464 nan 8.240 nan 0.000 0.528 49 L N 2.324 123.513 121.223 -0.057 0.000 2.554 49 L HA 0.411 4.753 4.340 0.003 0.000 0.225 49 L C 1.285 178.123 176.870 -0.053 0.000 1.104 49 L CA -0.144 54.664 54.840 -0.052 0.000 0.866 49 L CB 0.167 42.057 42.059 -0.282 0.000 1.047 49 L HN 0.794 nan 8.230 nan 0.000 0.468 50 G N -0.617 107.932 108.800 -0.419 0.000 2.411 50 G HA2 0.461 4.423 3.960 0.003 0.000 0.295 50 G HA3 0.461 4.423 3.960 0.003 0.000 0.295 50 G C -1.170 173.357 174.900 -0.622 0.000 1.542 50 G CA -0.041 44.651 45.100 -0.680 0.000 0.814 50 G HN -0.117 nan 8.290 nan 0.000 0.557 51 T N -2.127 112.078 114.554 -0.581 0.000 2.841 51 T HA 0.956 5.308 4.350 0.003 0.000 0.296 51 T C 0.235 174.785 174.700 -0.251 0.000 1.166 51 T CA 0.018 61.909 62.100 -0.348 0.000 1.007 51 T CB 1.951 70.659 68.868 -0.266 0.000 1.253 51 T HN 2.123 nan 8.240 nan 0.000 0.511 52 G N -0.247 108.414 108.800 -0.232 0.000 2.731 52 G HA2 0.509 4.471 3.960 0.003 0.000 0.309 52 G HA3 0.509 4.471 3.960 0.003 0.000 0.309 52 G C 0.605 175.387 174.900 -0.196 0.000 1.273 52 G CA 0.006 44.960 45.100 -0.244 0.000 0.798 52 G HN 1.210 nan 8.290 nan 0.000 0.509 53 S N -1.101 114.483 115.700 -0.193 0.000 2.470 53 S HA 0.105 4.577 4.470 0.003 0.000 0.225 53 S C 1.361 175.989 174.600 0.046 0.000 1.006 53 S CA 1.578 59.758 58.200 -0.033 0.000 0.934 53 S CB -0.366 62.877 63.200 0.072 0.000 0.778 53 S HN 1.121 nan 8.310 nan 0.000 0.517 54 F N -1.119 118.818 119.950 -0.022 0.000 2.838 54 F HA 0.784 5.313 4.527 0.003 0.000 0.329 54 F C 0.449 176.198 175.800 -0.085 0.000 1.116 54 F CA -0.620 57.355 58.000 -0.042 0.000 1.155 54 F CB 0.341 39.327 39.000 -0.023 0.000 1.106 54 F HN 0.302 nan 8.300 nan 0.000 0.538 55 G N 1.133 109.807 108.800 -0.209 0.000 2.548 55 G HA2 0.642 4.604 3.960 0.003 0.000 0.301 55 G HA3 0.642 4.604 3.960 0.003 0.000 0.301 55 G C -1.886 172.892 174.900 -0.203 0.000 1.349 55 G CA -1.005 43.990 45.100 -0.174 0.000 0.792 55 G HN 0.442 nan 8.290 nan 0.000 0.481 56 R N -1.889 118.507 120.500 -0.172 0.000 2.752 56 R HA 0.784 5.126 4.340 0.003 0.000 0.271 56 R C -2.018 174.197 176.300 -0.141 0.000 1.026 56 R CA -0.805 55.191 56.100 -0.174 0.000 0.901 56 R CB 1.544 31.757 30.300 -0.145 0.000 1.243 56 R HN 0.539 nan 8.270 nan 0.000 0.463 57 V N 1.899 121.728 119.914 -0.141 0.000 2.540 57 V HA 0.514 4.636 4.120 0.003 0.000 0.302 57 V C -0.250 175.791 176.094 -0.088 0.000 1.035 57 V CA -0.690 61.556 62.300 -0.090 0.000 0.873 57 V CB 1.707 33.492 31.823 -0.064 0.000 0.992 57 V HN 0.640 nan 8.190 nan 0.000 0.428 58 M N 4.726 124.292 119.600 -0.056 0.000 2.395 58 M HA 0.503 4.984 4.480 0.003 0.000 0.307 58 M C -0.965 175.294 176.300 -0.068 0.000 1.091 58 M CA -0.895 54.373 55.300 -0.054 0.000 0.919 58 M CB 2.298 34.887 32.600 -0.018 0.000 1.662 58 M HN 0.521 nan 8.290 nan 0.000 0.440 59 L N 4.739 125.883 121.223 -0.132 0.000 2.410 59 L HA 0.493 4.835 4.340 0.003 0.000 0.273 59 L C -0.674 176.168 176.870 -0.047 0.000 1.152 59 L CA 0.060 54.774 54.840 -0.211 0.000 0.855 59 L CB 0.632 42.445 42.059 -0.410 0.000 1.129 59 L HN 0.555 nan 8.230 nan 0.000 0.463 60 V N 2.072 122.013 119.914 0.046 0.000 3.102 60 V HA 0.657 4.779 4.120 0.003 0.000 0.312 60 V C -0.840 175.395 176.094 0.235 0.000 1.135 60 V CA -1.089 61.306 62.300 0.158 0.000 1.022 60 V CB 1.800 33.733 31.823 0.183 0.000 1.056 60 V HN 0.851 nan 8.190 nan 0.000 0.436 61 K N 1.498 122.016 120.400 0.196 0.000 2.323 61 K HA 0.376 4.698 4.320 0.003 0.000 0.259 61 K C -0.755 175.964 176.600 0.198 0.000 0.947 61 K CA -0.660 55.647 56.287 0.034 0.000 0.819 61 K CB 1.019 33.431 32.500 -0.147 0.000 1.109 61 K HN 1.088 nan 8.250 nan 0.000 0.429 62 H N 4.679 123.866 119.070 0.195 0.000 2.899 62 H HA 0.033 4.591 4.556 0.003 0.000 0.303 62 H C 0.272 175.551 175.328 -0.082 0.000 1.042 62 H CA 0.980 57.065 56.048 0.061 0.000 1.479 62 H CB 1.003 30.922 29.762 0.263 0.000 1.493 62 H HN 0.669 nan 8.280 nan 0.000 0.534 63 K N 3.343 123.435 120.400 -0.513 0.000 2.057 63 K HA -0.172 4.150 4.320 0.003 0.000 0.207 63 K C 1.647 178.118 176.600 -0.214 0.000 1.049 63 K CA 1.442 57.544 56.287 -0.308 0.000 0.931 63 K CB 0.234 32.545 32.500 -0.315 0.000 0.714 63 K HN 0.490 nan 8.250 nan 0.000 0.440 64 E N 0.040 120.064 120.200 -0.293 0.000 2.216 64 E HA -0.083 4.269 4.350 0.003 0.000 0.192 64 E C 1.684 178.346 176.600 0.104 0.000 0.988 64 E CA 1.377 57.740 56.400 -0.062 0.000 0.834 64 E CB 0.167 29.834 29.700 -0.056 0.000 0.772 64 E HN 0.398 nan 8.360 nan 0.000 0.479 65 T N -4.879 109.853 114.554 0.297 0.000 3.023 65 T HA 0.284 4.635 4.350 0.003 0.000 0.249 65 T C 1.652 176.424 174.700 0.120 0.000 1.050 65 T CA 0.524 62.743 62.100 0.198 0.000 1.088 65 T CB 0.371 69.357 68.868 0.196 0.000 0.946 65 T HN 0.205 nan 8.240 nan 0.000 0.480 66 G N 1.992 110.857 108.800 0.108 0.000 2.179 66 G HA2 -0.247 3.715 3.960 0.003 0.000 0.260 66 G HA3 -0.247 3.715 3.960 0.003 0.000 0.260 66 G C -0.112 174.748 174.900 -0.066 0.000 0.977 66 G CA -0.079 45.021 45.100 -0.001 0.000 0.641 66 G HN 0.623 nan 8.290 nan 0.000 0.533 67 N N 0.729 119.443 118.700 0.023 0.000 2.518 67 N HA 0.405 5.147 4.740 0.003 0.000 0.266 67 N C 0.088 175.460 175.510 -0.229 0.000 1.196 67 N CA 0.177 53.169 53.050 -0.096 0.000 0.947 67 N CB 0.314 38.716 38.487 -0.143 0.000 1.098 67 N HN 0.487 nan 8.380 nan 0.000 0.450 68 H N 0.728 119.699 119.070 -0.164 0.000 2.487 68 H HA 0.362 4.920 4.556 0.003 0.000 0.333 68 H C -0.588 174.561 175.328 -0.299 0.000 1.114 68 H CA 0.119 56.101 56.048 -0.110 0.000 1.310 68 H CB 0.564 30.308 29.762 -0.029 0.000 1.462 68 H HN 0.452 nan 8.280 nan 0.000 0.516 69 Y N -0.165 120.301 120.300 0.277 0.000 2.609 69 Y HA 0.563 5.115 4.550 0.003 0.000 0.342 69 Y C -0.406 175.571 175.900 0.129 0.000 1.058 69 Y CA -1.356 56.893 58.100 0.248 0.000 1.055 69 Y CB 1.607 40.228 38.460 0.268 0.000 1.292 69 Y HN 0.683 nan 8.280 nan 0.000 0.476 70 A N 2.837 125.865 122.820 0.347 0.000 2.260 70 A HA 0.640 4.962 4.320 0.003 0.000 0.314 70 A C -0.726 176.935 177.584 0.128 0.000 1.257 70 A CA -0.590 51.563 52.037 0.193 0.000 0.871 70 A CB 0.207 19.353 19.000 0.245 0.000 1.166 70 A HN 0.780 nan 8.150 nan 0.000 0.522 71 M N 3.711 123.337 119.600 0.043 0.000 2.114 71 M HA 0.388 4.869 4.480 0.003 0.000 0.332 71 M C -0.477 175.817 176.300 -0.010 0.000 1.014 71 M CA -0.441 54.854 55.300 -0.008 0.000 0.956 71 M CB 0.826 33.378 32.600 -0.081 0.000 1.551 71 M HN 0.645 nan 8.290 nan 0.000 0.427 72 K N 6.052 126.445 120.400 -0.011 0.000 2.285 72 K HA 0.455 4.777 4.320 0.003 0.000 0.286 72 K C -1.456 175.080 176.600 -0.107 0.000 1.072 72 K CA -0.224 56.038 56.287 -0.041 0.000 0.913 72 K CB 0.513 33.011 32.500 -0.004 0.000 1.067 72 K HN 0.757 nan 8.250 nan 0.000 0.479 73 I N 6.655 127.134 120.570 -0.152 0.000 2.355 73 I HA 0.252 4.424 4.170 0.003 0.000 0.288 73 I C -0.622 175.324 176.117 -0.286 0.000 0.999 73 I CA -0.742 60.373 61.300 -0.308 0.000 1.163 73 I CB 1.126 38.999 38.000 -0.212 0.000 1.316 73 I HN 0.390 nan 8.210 nan 0.000 0.454 74 L N 5.179 126.177 121.223 -0.375 0.000 2.322 74 L HA 0.422 4.764 4.340 0.003 0.000 0.281 74 L C -0.113 176.578 176.870 -0.298 0.000 1.014 74 L CA -0.728 53.986 54.840 -0.211 0.000 0.815 74 L CB 1.645 43.629 42.059 -0.126 0.000 1.247 74 L HN 0.546 nan 8.230 nan 0.000 0.421 75 D N 3.308 123.621 120.400 -0.146 0.000 2.338 75 D HA 0.029 4.671 4.640 0.003 0.000 0.255 75 D C 0.830 177.018 176.300 -0.187 0.000 1.237 75 D CA 0.086 53.993 54.000 -0.154 0.000 0.883 75 D CB 1.188 41.954 40.800 -0.056 0.000 1.087 75 D HN 0.497 nan 8.370 nan 0.000 0.485 76 K N 2.540 122.764 120.400 -0.294 0.000 2.063 76 K HA -0.204 4.118 4.320 0.003 0.000 0.208 76 K C 1.910 178.481 176.600 -0.050 0.000 1.048 76 K CA 1.320 57.405 56.287 -0.336 0.000 0.928 76 K CB 0.186 32.458 32.500 -0.381 0.000 0.713 76 K HN 0.565 nan 8.250 nan 0.000 0.442 77 Q N 0.483 120.265 119.800 -0.030 0.000 2.079 77 Q HA -0.129 4.213 4.340 0.003 0.000 0.200 77 Q C 1.936 177.943 176.000 0.012 0.000 0.974 77 Q CA 1.267 57.079 55.803 0.015 0.000 0.840 77 Q CB 0.020 28.761 28.738 0.006 0.000 0.898 77 Q HN 0.248 nan 8.270 nan 0.000 0.430 78 K N 0.071 120.473 120.400 0.003 0.000 2.148 78 K HA -0.078 4.244 4.320 0.003 0.000 0.204 78 K C 2.088 178.676 176.600 -0.019 0.000 1.050 78 K CA 0.900 57.206 56.287 0.031 0.000 0.942 78 K CB 0.029 32.581 32.500 0.086 0.000 0.724 78 K HN 0.012 nan 8.250 nan 0.000 0.446 79 V N 1.057 120.906 119.914 -0.107 0.000 2.295 79 V HA -0.236 3.886 4.120 0.003 0.000 0.246 79 V C 2.256 178.278 176.094 -0.120 0.000 1.049 79 V CA 1.549 63.675 62.300 -0.289 0.000 1.024 79 V CB -0.289 31.397 31.823 -0.228 0.000 0.648 79 V HN 0.075 nan 8.190 nan 0.000 0.447 80 V N -0.524 119.396 119.914 0.011 0.000 2.307 80 V HA -0.271 3.851 4.120 0.003 0.000 0.245 80 V C 2.408 178.486 176.094 -0.028 0.000 1.045 80 V CA 2.041 64.339 62.300 -0.004 0.000 1.024 80 V CB -0.710 31.130 31.823 0.028 0.000 0.651 80 V HN 0.492 nan 8.190 nan 0.000 0.449 81 K N -0.304 120.090 120.400 -0.010 0.000 2.113 81 K HA -0.127 4.195 4.320 0.003 0.000 0.208 81 K C 1.708 178.307 176.600 -0.000 0.000 1.047 81 K CA 1.421 57.708 56.287 -0.000 0.000 0.928 81 K CB -0.203 32.307 32.500 0.017 0.000 0.716 81 K HN 0.377 nan 8.250 nan 0.000 0.446 82 L N 0.257 121.474 121.223 -0.010 0.000 2.628 82 L HA 0.093 4.434 4.340 0.003 0.000 0.229 82 L C -0.228 176.628 176.870 -0.023 0.000 1.137 82 L CA 0.028 54.875 54.840 0.012 0.000 0.909 82 L CB 0.065 42.171 42.059 0.079 0.000 1.137 82 L HN 0.095 nan 8.230 nan 0.000 0.470 83 K N -0.025 120.337 120.400 -0.064 0.000 3.167 83 K HA -0.189 4.133 4.320 0.003 0.000 0.272 83 K C 0.374 176.889 176.600 -0.141 0.000 1.137 83 K CA 0.229 56.463 56.287 -0.087 0.000 0.800 83 K CB -1.113 31.352 32.500 -0.059 0.000 1.253 83 K HN 0.216 nan 8.250 nan 0.000 0.497 84 Q N -0.409 119.284 119.800 -0.177 0.000 2.172 84 Q HA 0.260 4.602 4.340 0.003 0.000 0.217 84 Q C 1.404 177.325 176.000 -0.131 0.000 0.832 84 Q CA 0.014 55.696 55.803 -0.201 0.000 1.010 84 Q CB 0.326 28.829 28.738 -0.393 0.000 1.133 84 Q HN 0.486 nan 8.270 nan 0.000 0.489 85 I N 0.498 121.002 120.570 -0.111 0.000 2.099 85 I HA -0.318 3.854 4.170 0.003 0.000 0.239 85 I C 2.432 178.556 176.117 0.012 0.000 1.066 85 I CA 1.537 62.800 61.300 -0.062 0.000 1.324 85 I CB -0.085 37.770 38.000 -0.241 0.000 1.037 85 I HN 0.298 nan 8.210 nan 0.000 0.401 86 E N 0.417 120.593 120.200 -0.040 0.000 2.077 86 E HA -0.248 4.104 4.350 0.003 0.000 0.193 86 E C 2.154 178.871 176.600 0.195 0.000 0.989 86 E CA 1.471 57.897 56.400 0.042 0.000 0.800 86 E CB -0.101 29.600 29.700 0.002 0.000 0.746 86 E HN 0.627 nan 8.360 nan 0.000 0.452 87 H N -0.765 118.393 119.070 0.146 0.000 2.387 87 H HA -0.096 4.461 4.556 0.003 0.000 0.299 87 H C 2.451 177.905 175.328 0.211 0.000 1.090 87 H CA 1.573 57.744 56.048 0.206 0.000 1.332 87 H CB 0.026 29.944 29.762 0.261 0.000 1.386 87 H HN 0.329 nan 8.280 nan 0.000 0.516 88 T N -0.477 114.260 114.554 0.305 0.000 2.857 88 T HA -0.082 4.269 4.350 0.003 0.000 0.266 88 T C 2.057 176.973 174.700 0.359 0.000 1.048 88 T CA 0.666 62.946 62.100 0.301 0.000 1.139 88 T CB -0.441 68.561 68.868 0.224 0.000 0.874 88 T HN 0.214 nan 8.240 nan 0.000 0.455 89 L N 1.103 122.521 121.223 0.326 0.000 2.027 89 L HA -0.063 4.279 4.340 0.003 0.000 0.206 89 L C 2.921 179.921 176.870 0.217 0.000 1.074 89 L CA 1.268 56.271 54.840 0.272 0.000 0.745 89 L CB -0.861 41.310 42.059 0.187 0.000 0.898 89 L HN 0.219 nan 8.230 nan 0.000 0.433 90 N N 0.331 119.191 118.700 0.266 0.000 2.037 90 N HA -0.278 4.464 4.740 0.003 0.000 0.196 90 N C 1.743 177.454 175.510 0.335 0.000 1.034 90 N CA 1.810 55.056 53.050 0.327 0.000 0.861 90 N CB -0.338 38.363 38.487 0.357 0.000 1.039 90 N HN 0.410 nan 8.380 nan 0.000 0.427 91 E N 0.835 121.226 120.200 0.318 0.000 2.038 91 E HA -0.212 4.140 4.350 0.003 0.000 0.195 91 E C 1.929 178.665 176.600 0.227 0.000 1.000 91 E CA 1.244 57.835 56.400 0.319 0.000 0.803 91 E CB 0.011 29.890 29.700 0.298 0.000 0.750 91 E HN 0.159 nan 8.360 nan 0.000 0.448 92 K N 0.895 121.393 120.400 0.164 0.000 2.026 92 K HA -0.195 4.127 4.320 0.003 0.000 0.208 92 K C 2.338 178.918 176.600 -0.034 0.000 1.048 92 K CA 1.384 57.661 56.287 -0.016 0.000 0.929 92 K CB -0.249 32.064 32.500 -0.312 0.000 0.713 92 K HN 0.064 nan 8.250 nan 0.000 0.439 93 R N 0.407 120.915 120.500 0.013 0.000 2.096 93 R HA -0.043 4.298 4.340 0.003 0.000 0.235 93 R C 2.445 178.902 176.300 0.263 0.000 1.127 93 R CA 1.274 57.370 56.100 -0.008 0.000 0.968 93 R CB -0.160 30.024 30.300 -0.194 0.000 0.861 93 R HN 0.214 nan 8.270 nan 0.000 0.440 94 I N 0.433 121.265 120.570 0.437 0.000 2.163 94 I HA -0.290 3.881 4.170 0.003 0.000 0.240 94 I C 2.299 178.554 176.117 0.230 0.000 1.081 94 I CA 1.056 62.661 61.300 0.509 0.000 1.353 94 I CB -0.233 38.068 38.000 0.502 0.000 1.054 94 I HN 0.215 nan 8.210 nan 0.000 0.407 95 L N 0.658 121.906 121.223 0.041 0.000 2.079 95 L HA -0.263 4.079 4.340 0.003 0.000 0.210 95 L C 2.715 179.567 176.870 -0.030 0.000 1.081 95 L CA 1.679 56.441 54.840 -0.130 0.000 0.752 95 L CB -0.489 41.488 42.059 -0.138 0.000 0.896 95 L HN 0.442 nan 8.230 nan 0.000 0.433 96 Q N -0.603 119.199 119.800 0.004 0.000 2.364 96 Q HA -0.094 4.248 4.340 0.003 0.000 0.207 96 Q C 1.663 177.685 176.000 0.036 0.000 0.970 96 Q CA 1.547 57.345 55.803 -0.008 0.000 0.888 96 Q CB -0.304 28.403 28.738 -0.053 0.000 0.951 96 Q HN 0.356 nan 8.270 nan 0.000 0.469 97 A N 0.614 123.504 122.820 0.116 0.000 2.169 97 A HA 0.350 4.671 4.320 0.003 0.000 0.210 97 A C 0.835 178.606 177.584 0.312 0.000 1.168 97 A CA 0.253 52.377 52.037 0.146 0.000 0.813 97 A CB 0.117 19.137 19.000 0.033 0.000 0.861 97 A HN 0.319 nan 8.150 nan 0.000 0.481 98 V N -1.470 118.632 119.914 0.313 0.000 2.863 98 V HA 0.684 4.805 4.120 0.003 0.000 0.307 98 V C -0.545 175.698 176.094 0.249 0.000 1.061 98 V CA -0.795 61.738 62.300 0.388 0.000 1.024 98 V CB 1.375 33.409 31.823 0.352 0.000 1.049 98 V HN 0.329 nan 8.190 nan 0.000 0.471 99 N N 1.475 120.343 118.700 0.281 0.000 2.629 99 N HA 0.521 5.263 4.740 0.003 0.000 0.277 99 N C -1.804 173.689 175.510 -0.028 0.000 1.188 99 N CA -0.312 52.801 53.050 0.105 0.000 0.835 99 N CB 1.241 39.794 38.487 0.110 0.000 1.420 99 N HN 0.821 nan 8.380 nan 0.000 0.542 100 F N 3.793 123.551 119.950 -0.320 0.000 2.641 100 F HA 0.527 5.056 4.527 0.003 0.000 0.308 100 F C -1.828 173.738 175.800 -0.390 0.000 1.105 100 F CA -1.764 55.961 58.000 -0.459 0.000 0.964 100 F CB 2.086 40.618 39.000 -0.779 0.000 1.294 100 F HN 0.252 nan 8.300 nan 0.000 0.442 101 P HA -0.149 nan 4.420 nan 0.000 0.216 101 P C 0.680 177.502 177.300 -0.797 0.000 1.150 101 P CA 1.710 64.142 63.100 -1.113 0.000 0.843 101 P CB -0.004 30.575 31.700 -1.868 0.000 0.787 102 F N -1.866 118.021 119.950 -0.105 0.000 2.645 102 F HA 0.246 4.774 4.527 0.003 0.000 0.300 102 F C 0.847 176.718 175.800 0.118 0.000 1.115 102 F CA -0.403 57.626 58.000 0.048 0.000 1.355 102 F CB -0.773 38.284 39.000 0.095 0.000 1.026 102 F HN -0.195 nan 8.300 nan 0.000 0.536 103 L N 0.383 121.723 121.223 0.194 0.000 2.307 103 L HA 0.424 4.766 4.340 0.003 0.000 0.284 103 L C 0.080 177.020 176.870 0.117 0.000 1.023 103 L CA -1.038 53.924 54.840 0.203 0.000 0.810 103 L CB 2.083 44.262 42.059 0.200 0.000 1.231 103 L HN -0.264 nan 8.230 nan 0.000 0.423 104 V N 4.317 124.319 119.914 0.146 0.000 2.673 104 V HA 0.002 4.124 4.120 0.003 0.000 0.303 104 V C 0.313 176.439 176.094 0.053 0.000 1.046 104 V CA 0.000 62.366 62.300 0.110 0.000 1.126 104 V CB 0.670 32.584 31.823 0.152 0.000 0.934 104 V HN 0.659 nan 8.190 nan 0.000 0.487 105 K N 6.027 126.455 120.400 0.046 0.000 2.258 105 K HA 0.321 4.642 4.320 0.003 0.000 0.284 105 K C -0.553 176.061 176.600 0.023 0.000 1.051 105 K CA -0.585 55.712 56.287 0.017 0.000 0.923 105 K CB 1.302 33.806 32.500 0.007 0.000 1.046 105 K HN 0.555 nan 8.250 nan 0.000 0.474 106 L N 3.905 125.120 121.223 -0.014 0.000 2.361 106 L HA 0.014 4.356 4.340 0.003 0.000 0.278 106 L C 0.950 177.760 176.870 -0.099 0.000 1.113 106 L CA 0.758 55.582 54.840 -0.026 0.000 0.849 106 L CB 0.457 42.496 42.059 -0.034 0.000 1.155 106 L HN 0.623 nan 8.230 nan 0.000 0.452 107 E N 4.422 124.520 120.200 -0.171 0.000 2.206 107 E HA 0.176 4.528 4.350 0.003 0.000 0.195 107 E C -0.567 175.546 176.600 -0.813 0.000 0.935 107 E CA 0.790 56.870 56.400 -0.533 0.000 0.875 107 E CB 0.325 29.630 29.700 -0.659 0.000 0.841 107 E HN 0.496 nan 8.360 nan 0.000 0.477 108 F N -0.213 119.736 119.950 -0.002 0.000 2.631 108 F HA 0.358 4.887 4.527 0.003 0.000 0.308 108 F C -0.138 175.723 175.800 0.101 0.000 1.097 108 F CA -1.103 56.950 58.000 0.088 0.000 0.952 108 F CB 1.849 40.969 39.000 0.200 0.000 1.307 108 F HN -0.276 nan 8.300 nan 0.000 0.450 109 S N 1.248 117.159 115.700 0.352 0.000 2.564 109 S HA 0.956 5.427 4.470 0.003 0.000 0.274 109 S C -1.307 173.562 174.600 0.449 0.000 1.124 109 S CA -0.687 57.663 58.200 0.249 0.000 0.869 109 S CB 2.495 65.705 63.200 0.018 0.000 1.105 109 S HN 0.944 nan 8.310 nan 0.000 0.472 110 F N -1.467 118.711 119.950 0.380 0.000 2.858 110 F HA 0.820 5.348 4.527 0.003 0.000 0.319 110 F C -1.505 174.547 175.800 0.421 0.000 1.166 110 F CA -1.147 57.052 58.000 0.330 0.000 0.899 110 F CB 0.935 40.026 39.000 0.153 0.000 1.332 110 F HN 0.905 nan 8.300 nan 0.000 0.461 111 K N -0.260 120.428 120.400 0.480 0.000 2.509 111 K HA 0.792 5.114 4.320 0.003 0.000 0.266 111 K C -2.103 174.674 176.600 0.294 0.000 0.987 111 K CA -0.728 55.716 56.287 0.262 0.000 0.868 111 K CB 2.968 35.484 32.500 0.028 0.000 1.421 111 K HN 0.788 nan 8.250 nan 0.000 0.444 112 D N -0.293 120.239 120.400 0.221 0.000 2.989 112 D HA 0.214 4.856 4.640 0.003 0.000 0.284 112 D C 0.284 176.631 176.300 0.079 0.000 1.212 112 D CA -0.568 53.526 54.000 0.157 0.000 1.055 112 D CB -0.134 40.766 40.800 0.166 0.000 1.351 112 D HN 0.428 nan 8.370 nan 0.000 0.611 113 N N -0.733 118.009 118.700 0.070 0.000 2.149 113 N HA -0.076 4.666 4.740 0.003 0.000 0.188 113 N C 1.300 176.812 175.510 0.005 0.000 1.019 113 N CA 1.367 54.442 53.050 0.041 0.000 0.857 113 N CB -0.159 38.355 38.487 0.045 0.000 0.997 113 N HN 0.330 nan 8.380 nan 0.000 0.426 114 S N -0.410 115.286 115.700 -0.007 0.000 2.566 114 S HA 0.215 4.687 4.470 0.003 0.000 0.234 114 S C 0.308 174.802 174.600 -0.176 0.000 1.075 114 S CA -0.181 57.983 58.200 -0.060 0.000 0.926 114 S CB 0.540 63.724 63.200 -0.027 0.000 0.811 114 S HN 0.281 nan 8.310 nan 0.000 0.518 115 N N 0.679 119.240 118.700 -0.232 0.000 2.380 115 N HA 0.498 5.240 4.740 0.003 0.000 0.290 115 N C -1.328 173.748 175.510 -0.724 0.000 1.236 115 N CA -0.455 52.278 53.050 -0.529 0.000 0.780 115 N CB 1.335 39.380 38.487 -0.735 0.000 1.438 115 N HN 0.084 nan 8.380 nan 0.000 0.491 116 L N 1.117 121.783 121.223 -0.928 0.000 2.334 116 L HA 0.502 4.844 4.340 0.003 0.000 0.275 116 L C -1.021 175.256 176.870 -0.988 0.000 1.036 116 L CA -0.706 53.518 54.840 -1.026 0.000 0.807 116 L CB 0.508 41.786 42.059 -1.302 0.000 1.231 116 L HN 0.417 nan 8.230 nan 0.000 0.438 117 Y N 2.121 122.122 120.300 -0.498 0.000 2.406 117 Y HA 0.578 5.130 4.550 0.003 0.000 0.340 117 Y C -0.200 175.521 175.900 -0.299 0.000 0.975 117 Y CA -0.655 57.113 58.100 -0.554 0.000 1.056 117 Y CB 2.100 39.785 38.460 -1.290 0.000 1.210 117 Y HN 0.408 nan 8.280 nan 0.000 0.448 118 M N 4.077 123.663 119.600 -0.023 0.000 2.142 118 M HA 0.492 4.974 4.480 0.003 0.000 0.299 118 M C -1.505 174.805 176.300 0.016 0.000 0.960 118 M CA -0.796 54.532 55.300 0.046 0.000 0.920 118 M CB 1.869 34.533 32.600 0.107 0.000 1.541 118 M HN 0.320 nan 8.290 nan 0.000 0.429 119 V N 4.942 124.878 119.914 0.036 0.000 2.347 119 V HA 0.513 4.634 4.120 0.003 0.000 0.280 119 V C -0.085 176.061 176.094 0.086 0.000 1.021 119 V CA -0.270 62.050 62.300 0.033 0.000 0.847 119 V CB 1.322 33.149 31.823 0.007 0.000 0.990 119 V HN 0.896 nan 8.190 nan 0.000 0.444 120 M N 2.468 122.164 119.600 0.161 0.000 2.724 120 M HA 0.478 4.960 4.480 0.003 0.000 0.310 120 M C 0.151 176.674 176.300 0.371 0.000 1.217 120 M CA -0.616 54.803 55.300 0.199 0.000 0.894 120 M CB 1.847 34.549 32.600 0.170 0.000 1.719 120 M HN 0.633 nan 8.290 nan 0.000 0.479 121 E N 1.066 121.454 120.200 0.314 0.000 2.502 121 E HA -0.111 4.241 4.350 0.003 0.000 0.261 121 E C -1.514 175.271 176.600 0.308 0.000 0.974 121 E CA 0.107 56.693 56.400 0.310 0.000 0.936 121 E CB 0.551 30.354 29.700 0.172 0.000 0.926 121 E HN 0.448 nan 8.360 nan 0.000 0.459 122 Y N 4.711 125.101 120.300 0.150 0.000 2.402 122 Y HA 0.241 4.793 4.550 0.003 0.000 0.333 122 Y C -0.892 175.097 175.900 0.149 0.000 1.076 122 Y CA -0.682 57.500 58.100 0.136 0.000 1.299 122 Y CB 0.696 39.226 38.460 0.118 0.000 1.197 122 Y HN 0.202 nan 8.280 nan 0.000 0.517 123 V N 10.224 130.029 119.914 -0.182 0.000 2.311 123 V HA 0.244 4.366 4.120 0.003 0.000 0.275 123 V C -1.739 174.140 176.094 -0.358 0.000 1.022 123 V CA -1.255 60.928 62.300 -0.195 0.000 0.830 123 V CB 1.245 33.095 31.823 0.045 0.000 1.012 123 V HN 0.752 nan 8.190 nan 0.000 0.452 124 P HA 0.073 nan 4.420 nan 0.000 0.240 124 P C 1.320 178.719 177.300 0.164 0.000 1.190 124 P CA 0.572 63.533 63.100 -0.232 0.000 0.781 124 P CB 0.574 32.302 31.700 0.046 0.000 0.931 125 G N -0.216 108.630 108.800 0.076 0.000 2.744 125 G HA2 0.323 4.284 3.960 0.003 0.000 0.211 125 G HA3 0.323 4.284 3.960 0.003 0.000 0.211 125 G C 0.832 175.780 174.900 0.079 0.000 1.143 125 G CA 0.462 45.625 45.100 0.105 0.000 0.788 125 G HN 0.596 nan 8.290 nan 0.000 0.534 126 G N -0.279 108.362 108.800 -0.264 0.000 2.757 126 G HA2 -0.161 3.800 3.960 0.003 0.000 0.638 126 G HA3 -0.161 3.800 3.960 0.003 0.000 0.638 126 G C -0.456 174.360 174.900 -0.139 0.000 1.344 126 G CA -0.520 44.145 45.100 -0.724 0.000 0.855 126 G HN 0.441 nan 8.290 nan 0.000 0.537 127 E N -0.127 120.013 120.200 -0.100 0.000 2.354 127 E HA 0.327 4.679 4.350 0.003 0.000 0.269 127 E C 1.702 178.444 176.600 0.238 0.000 1.036 127 E CA -0.085 56.387 56.400 0.120 0.000 0.876 127 E CB 1.110 30.915 29.700 0.174 0.000 1.009 127 E HN 0.570 nan 8.360 nan 0.000 0.416 128 M N 3.550 123.291 119.600 0.236 0.000 2.144 128 M HA -0.215 4.267 4.480 0.003 0.000 0.260 128 M C 1.690 178.166 176.300 0.295 0.000 1.067 128 M CA 1.638 57.101 55.300 0.272 0.000 1.095 128 M CB -0.106 32.567 32.600 0.121 0.000 1.365 128 M HN 0.709 nan 8.290 nan 0.000 0.406 129 F N 0.810 120.823 119.950 0.106 0.000 2.091 129 F HA -0.270 4.259 4.527 0.003 0.000 0.299 129 F C 2.208 178.025 175.800 0.028 0.000 1.103 129 F CA 2.336 60.375 58.000 0.065 0.000 1.228 129 F CB -0.602 38.432 39.000 0.057 0.000 0.984 129 F HN 0.196 nan 8.300 nan 0.000 0.477 130 S N -0.458 115.269 115.700 0.045 0.000 2.356 130 S HA -0.231 4.241 4.470 0.003 0.000 0.223 130 S C 1.886 176.353 174.600 -0.223 0.000 1.032 130 S CA 1.428 59.535 58.200 -0.156 0.000 1.005 130 S CB -0.779 62.295 63.200 -0.210 0.000 0.867 130 S HN 0.546 nan 8.310 nan 0.000 0.449 131 H N 0.522 119.589 119.070 -0.004 0.000 2.357 131 H HA 0.020 4.578 4.556 0.003 0.000 0.301 131 H C 2.289 177.628 175.328 0.019 0.000 1.082 131 H CA 1.331 57.383 56.048 0.006 0.000 1.342 131 H CB -0.596 29.214 29.762 0.080 0.000 1.389 131 H HN 0.236 nan 8.280 nan 0.000 0.511 132 L N 1.242 122.523 121.223 0.097 0.000 1.994 132 L HA -0.132 4.210 4.340 0.003 0.000 0.208 132 L C 2.479 179.181 176.870 -0.280 0.000 1.071 132 L CA 1.490 56.169 54.840 -0.267 0.000 0.745 132 L CB -0.303 41.490 42.059 -0.444 0.000 0.892 132 L HN -0.055 nan 8.230 nan 0.000 0.431 133 R N -0.270 120.014 120.500 -0.360 0.000 2.096 133 R HA -0.170 4.171 4.340 0.003 0.000 0.235 133 R C 2.407 178.584 176.300 -0.207 0.000 1.127 133 R CA 1.613 57.501 56.100 -0.354 0.000 0.968 133 R CB -0.758 29.204 30.300 -0.563 0.000 0.861 133 R HN 0.467 nan 8.270 nan 0.000 0.440 134 R N 0.292 120.692 120.500 -0.167 0.000 2.066 134 R HA -0.085 4.257 4.340 0.003 0.000 0.232 134 R C 2.126 178.383 176.300 -0.072 0.000 1.131 134 R CA 1.356 57.392 56.100 -0.107 0.000 0.955 134 R CB -0.322 29.918 30.300 -0.099 0.000 0.851 134 R HN 0.081 nan 8.270 nan 0.000 0.432 135 I N -0.456 120.085 120.570 -0.047 0.000 2.716 135 I HA 0.122 4.294 4.170 0.003 0.000 0.259 135 I C 1.299 177.396 176.117 -0.033 0.000 1.172 135 I CA 1.606 62.897 61.300 -0.014 0.000 1.478 135 I CB 0.517 38.555 38.000 0.062 0.000 1.104 135 I HN 0.562 nan 8.210 nan 0.000 0.439 136 G N 0.883 109.635 108.800 -0.080 0.000 3.700 136 G HA2 -0.201 3.760 3.960 0.003 0.000 0.211 136 G HA3 -0.201 3.760 3.960 0.003 0.000 0.211 136 G C 0.381 175.208 174.900 -0.122 0.000 1.777 136 G CA -0.052 45.001 45.100 -0.079 0.000 1.460 136 G HN 0.565 nan 8.290 nan 0.000 0.615 137 R N -0.570 119.873 120.500 -0.095 0.000 2.799 137 R HA 0.758 5.100 4.340 0.003 0.000 0.270 137 R C -1.274 175.041 176.300 0.023 0.000 1.010 137 R CA -0.976 55.044 56.100 -0.134 0.000 0.916 137 R CB 1.072 31.349 30.300 -0.039 0.000 1.228 137 R HN 0.240 nan 8.270 nan 0.000 0.469 138 F N 0.940 120.944 119.950 0.090 0.000 2.397 138 F HA 0.366 4.895 4.527 0.003 0.000 0.331 138 F C 1.163 176.999 175.800 0.061 0.000 1.090 138 F CA -1.205 56.873 58.000 0.131 0.000 1.065 138 F CB 1.682 40.828 39.000 0.243 0.000 1.184 138 F HN 0.750 nan 8.300 nan 0.000 0.499 139 S N 1.022 116.833 115.700 0.185 0.000 2.587 139 S HA 0.074 4.546 4.470 0.003 0.000 0.260 139 S C 0.962 175.589 174.600 0.046 0.000 1.353 139 S CA -0.399 57.792 58.200 -0.015 0.000 0.995 139 S CB 0.546 63.574 63.200 -0.288 0.000 0.912 139 S HN 0.685 nan 8.310 nan 0.000 0.568 140 E N 1.205 121.416 120.200 0.018 0.000 2.051 140 E HA -0.087 4.265 4.350 0.003 0.000 0.192 140 E C -0.741 175.832 176.600 -0.044 0.000 0.991 140 E CA 1.282 57.743 56.400 0.102 0.000 0.799 140 E CB -1.352 28.445 29.700 0.161 0.000 0.748 140 E HN 0.581 nan 8.360 nan 0.000 0.449 141 P HA -0.166 nan 4.420 nan 0.000 0.215 141 P C 0.845 178.098 177.300 -0.079 0.000 1.153 141 P CA 1.445 64.417 63.100 -0.213 0.000 0.853 141 P CB -0.080 31.480 31.700 -0.233 0.000 0.788 142 H N -1.060 117.927 119.070 -0.138 0.000 2.333 142 H HA 0.013 4.571 4.556 0.003 0.000 0.302 142 H C 2.027 177.293 175.328 -0.103 0.000 1.075 142 H CA 0.686 56.602 56.048 -0.220 0.000 1.348 142 H CB -0.326 29.309 29.762 -0.211 0.000 1.393 142 H HN 0.048 nan 8.280 nan 0.000 0.509 143 A N 1.520 124.522 122.820 0.303 0.000 1.908 143 A HA -0.241 4.081 4.320 0.003 0.000 0.218 143 A C 2.271 180.087 177.584 0.386 0.000 1.181 143 A CA 1.749 54.067 52.037 0.468 0.000 0.627 143 A CB -0.619 18.667 19.000 0.477 0.000 0.818 143 A HN 0.352 nan 8.150 nan 0.000 0.445 144 R N -1.592 118.999 120.500 0.151 0.000 2.081 144 R HA -0.179 4.162 4.340 0.003 0.000 0.235 144 R C 1.993 178.314 176.300 0.036 0.000 1.131 144 R CA 1.925 57.949 56.100 -0.127 0.000 0.960 144 R CB -0.508 29.317 30.300 -0.792 0.000 0.856 144 R HN 0.506 nan 8.270 nan 0.000 0.436 145 F N 0.673 120.478 119.950 -0.241 0.000 2.095 145 F HA -0.264 4.265 4.527 0.003 0.000 0.298 145 F C 1.485 177.098 175.800 -0.312 0.000 1.104 145 F CA 1.592 59.366 58.000 -0.377 0.000 1.232 145 F CB -0.475 38.161 39.000 -0.606 0.000 0.987 145 F HN 0.016 nan 8.300 nan 0.000 0.475 146 Y N 0.511 120.757 120.300 -0.090 0.000 2.145 146 Y HA -0.068 4.484 4.550 0.003 0.000 0.286 146 Y C 2.694 178.545 175.900 -0.083 0.000 1.145 146 Y CA 0.909 58.906 58.100 -0.173 0.000 1.148 146 Y CB -1.647 36.840 38.460 0.044 0.000 0.981 146 Y HN 0.165 nan 8.280 nan 0.000 0.507 147 A N 0.179 123.181 122.820 0.305 0.000 1.940 147 A HA -0.129 4.193 4.320 0.003 0.000 0.219 147 A C 2.483 180.255 177.584 0.314 0.000 1.176 147 A CA 1.862 54.138 52.037 0.399 0.000 0.631 147 A CB -1.207 18.209 19.000 0.694 0.000 0.814 147 A HN 0.404 nan 8.150 nan 0.000 0.446 148 A N -0.636 122.299 122.820 0.191 0.000 1.933 148 A HA -0.218 4.104 4.320 0.003 0.000 0.218 148 A C 2.096 179.704 177.584 0.040 0.000 1.175 148 A CA 1.675 53.730 52.037 0.031 0.000 0.628 148 A CB -0.536 18.252 19.000 -0.353 0.000 0.814 148 A HN 0.669 nan 8.150 nan 0.000 0.444 149 Q N -0.657 118.992 119.800 -0.251 0.000 2.119 149 Q HA -0.112 4.230 4.340 0.003 0.000 0.201 149 Q C 1.921 177.822 176.000 -0.165 0.000 0.972 149 Q CA 1.225 56.740 55.803 -0.480 0.000 0.847 149 Q CB -0.242 27.888 28.738 -1.013 0.000 0.903 149 Q HN 0.600 nan 8.270 nan 0.000 0.433 150 I N 0.036 120.519 120.570 -0.145 0.000 2.252 150 I HA -0.192 3.980 4.170 0.003 0.000 0.245 150 I C 2.308 178.259 176.117 -0.276 0.000 1.102 150 I CA 0.968 62.084 61.300 -0.306 0.000 1.385 150 I CB -1.213 36.615 38.000 -0.287 0.000 1.064 150 I HN 0.048 nan 8.210 nan 0.000 0.414 151 V N 1.262 121.224 119.914 0.080 0.000 2.282 151 V HA -0.283 3.839 4.120 0.003 0.000 0.249 151 V C 2.669 178.898 176.094 0.225 0.000 1.057 151 V CA 1.712 64.189 62.300 0.295 0.000 1.032 151 V CB -0.639 31.313 31.823 0.216 0.000 0.645 151 V HN 0.327 nan 8.190 nan 0.000 0.447 152 L N -0.473 120.892 121.223 0.237 0.000 2.046 152 L HA -0.177 4.165 4.340 0.003 0.000 0.208 152 L C 2.615 179.623 176.870 0.230 0.000 1.077 152 L CA 1.983 57.020 54.840 0.329 0.000 0.747 152 L CB -0.960 41.477 42.059 0.630 0.000 0.896 152 L HN 0.372 nan 8.230 nan 0.000 0.432 153 T N -0.450 114.227 114.554 0.205 0.000 2.777 153 T HA -0.122 4.230 4.350 0.003 0.000 0.266 153 T C 1.648 176.304 174.700 -0.074 0.000 1.040 153 T CA 1.149 63.252 62.100 0.005 0.000 1.141 153 T CB -0.220 68.688 68.868 0.066 0.000 0.868 153 T HN 0.061 nan 8.240 nan 0.000 0.444 154 F N 1.570 121.374 119.950 -0.243 0.000 2.186 154 F HA 0.069 4.598 4.527 0.003 0.000 0.299 154 F C 2.446 177.928 175.800 -0.529 0.000 1.090 154 F CA 0.188 57.791 58.000 -0.663 0.000 1.307 154 F CB -0.961 37.377 39.000 -1.102 0.000 1.019 154 F HN 0.270 nan 8.300 nan 0.000 0.489 155 E N -0.569 119.684 120.200 0.089 0.000 2.058 155 E HA -0.314 4.038 4.350 0.003 0.000 0.194 155 E C 2.300 178.901 176.600 0.002 0.000 0.997 155 E CA 1.593 58.065 56.400 0.121 0.000 0.801 155 E CB -0.507 29.265 29.700 0.120 0.000 0.746 155 E HN 0.435 nan 8.360 nan 0.000 0.450 156 Y N 1.137 121.291 120.300 -0.243 0.000 2.089 156 Y HA -0.227 4.325 4.550 0.003 0.000 0.282 156 Y C 2.028 177.775 175.900 -0.255 0.000 1.139 156 Y CA 1.961 59.848 58.100 -0.355 0.000 1.123 156 Y CB -0.463 37.404 38.460 -0.989 0.000 0.980 156 Y HN 0.023 nan 8.280 nan 0.000 0.493 157 L N -0.560 120.503 121.223 -0.267 0.000 2.012 157 L HA -0.293 4.048 4.340 0.003 0.000 0.210 157 L C 2.454 179.208 176.870 -0.194 0.000 1.073 157 L CA 2.014 56.697 54.840 -0.261 0.000 0.748 157 L CB -0.865 41.200 42.059 0.010 0.000 0.891 157 L HN 0.403 nan 8.230 nan 0.000 0.431 158 H N -1.092 117.877 119.070 -0.168 0.000 2.457 158 H HA -0.106 4.451 4.556 0.003 0.000 0.294 158 H C 2.495 177.718 175.328 -0.175 0.000 1.064 158 H CA 0.955 56.914 56.048 -0.149 0.000 1.330 158 H CB 0.123 29.854 29.762 -0.051 0.000 1.395 158 H HN 0.419 nan 8.280 nan 0.000 0.541 159 S N 0.918 116.564 115.700 -0.091 0.000 2.474 159 S HA -0.054 4.417 4.470 0.003 0.000 0.235 159 S C 1.606 176.046 174.600 -0.268 0.000 0.997 159 S CA 0.604 58.718 58.200 -0.143 0.000 0.949 159 S CB -0.265 62.856 63.200 -0.131 0.000 0.766 159 S HN 0.349 nan 8.310 nan 0.000 0.517 160 L N 1.232 122.193 121.223 -0.437 0.000 2.653 160 L HA 0.237 4.579 4.340 0.003 0.000 0.231 160 L C -0.253 176.319 176.870 -0.497 0.000 1.153 160 L CA -0.071 54.388 54.840 -0.635 0.000 0.933 160 L CB -0.588 40.758 42.059 -1.189 0.000 1.175 160 L HN 0.139 nan 8.230 nan 0.000 0.473 161 D N 0.672 120.898 120.400 -0.290 0.000 2.837 161 D HA -0.180 4.462 4.640 0.003 0.000 0.230 161 D C -0.111 176.066 176.300 -0.206 0.000 1.152 161 D CA 0.849 54.723 54.000 -0.209 0.000 0.736 161 D CB -1.343 39.352 40.800 -0.175 0.000 1.084 161 D HN 0.314 nan 8.370 nan 0.000 0.429 162 L N 0.592 121.696 121.223 -0.198 0.000 2.295 162 L HA 0.500 4.842 4.340 0.003 0.000 0.285 162 L C 0.857 177.738 176.870 0.018 0.000 1.035 162 L CA -0.694 54.090 54.840 -0.093 0.000 0.806 162 L CB 1.421 43.425 42.059 -0.092 0.000 1.214 162 L HN -0.111 nan 8.230 nan 0.000 0.426 163 I N 2.236 122.810 120.570 0.006 0.000 2.359 163 I HA 0.106 4.278 4.170 0.003 0.000 0.294 163 I C 0.211 176.370 176.117 0.071 0.000 0.987 163 I CA -0.453 60.845 61.300 -0.004 0.000 1.225 163 I CB 1.656 39.616 38.000 -0.067 0.000 1.366 163 I HN 0.599 nan 8.210 nan 0.000 0.466 164 Y N 6.226 126.476 120.300 -0.083 0.000 2.177 164 Y HA 0.021 4.572 4.550 0.003 0.000 0.291 164 Y C 1.492 177.358 175.900 -0.056 0.000 1.117 164 Y CA 1.046 59.078 58.100 -0.113 0.000 1.114 164 Y CB 0.189 38.611 38.460 -0.064 0.000 1.017 164 Y HN 0.549 nan 8.280 nan 0.000 0.505 165 R N -0.298 120.093 120.500 -0.182 0.000 3.963 165 R HA -0.217 4.125 4.340 0.003 0.000 0.394 165 R C -0.601 175.564 176.300 -0.226 0.000 1.131 165 R CA 1.051 57.045 56.100 -0.176 0.000 1.059 165 R CB -2.087 28.151 30.300 -0.103 0.000 1.614 165 R HN 0.395 nan 8.270 nan 0.000 0.546 166 D N 0.211 120.291 120.400 -0.534 0.000 2.865 166 D HA 0.144 4.786 4.640 0.003 0.000 0.347 166 D C -0.819 175.481 176.300 -0.000 0.000 1.498 166 D CA -0.428 53.411 54.000 -0.268 0.000 0.787 166 D CB 0.382 41.017 40.800 -0.274 0.000 1.190 166 D HN 0.041 nan 8.370 nan 0.000 0.445 167 L N 2.289 123.677 121.223 0.276 0.000 2.513 167 L HA 0.265 4.607 4.340 0.003 0.000 0.272 167 L C -0.050 176.756 176.870 -0.107 0.000 1.187 167 L CA 0.958 56.017 54.840 0.364 0.000 0.895 167 L CB -0.184 42.197 42.059 0.537 0.000 1.147 167 L HN 0.213 nan 8.230 nan 0.000 0.483 168 K N 3.120 123.419 120.400 -0.168 0.000 2.703 168 K HA 0.365 4.687 4.320 0.003 0.000 0.285 168 K C -2.850 173.697 176.600 -0.089 0.000 1.014 168 K CA -1.202 54.787 56.287 -0.497 0.000 0.858 168 K CB 0.601 32.714 32.500 -0.645 0.000 1.467 168 K HN 0.057 nan 8.250 nan 0.000 0.383 169 P HA -0.110 nan 4.420 nan 0.000 0.221 169 P C 0.418 177.823 177.300 0.175 0.000 1.150 169 P CA 1.185 64.388 63.100 0.173 0.000 0.800 169 P CB 0.149 32.031 31.700 0.304 0.000 0.787 170 E N -0.260 119.991 120.200 0.085 0.000 2.209 170 E HA -0.156 4.195 4.350 0.003 0.000 0.196 170 E C 1.324 177.967 176.600 0.073 0.000 0.993 170 E CA 1.020 57.432 56.400 0.020 0.000 0.819 170 E CB -0.690 28.908 29.700 -0.170 0.000 0.745 170 E HN 0.243 nan 8.360 nan 0.000 0.477 171 N N -0.299 118.446 118.700 0.075 0.000 2.280 171 N HA 0.099 4.840 4.740 0.003 0.000 0.192 171 N C -0.652 174.939 175.510 0.135 0.000 1.109 171 N CA 0.218 53.342 53.050 0.123 0.000 0.855 171 N CB 0.505 39.089 38.487 0.162 0.000 0.974 171 N HN 0.113 nan 8.380 nan 0.000 0.482 172 L N 1.557 122.846 121.223 0.111 0.000 2.295 172 L HA 0.439 4.781 4.340 0.003 0.000 0.281 172 L C -0.386 176.536 176.870 0.087 0.000 1.018 172 L CA -0.423 54.465 54.840 0.080 0.000 0.841 172 L CB 1.210 43.289 42.059 0.033 0.000 1.218 172 L HN -0.229 nan 8.230 nan 0.000 0.424 173 L N 4.148 125.435 121.223 0.107 0.000 2.334 173 L HA 0.467 4.809 4.340 0.003 0.000 0.277 173 L C -0.084 176.826 176.870 0.066 0.000 1.075 173 L CA -0.777 54.132 54.840 0.116 0.000 0.804 173 L CB 1.700 43.858 42.059 0.165 0.000 1.174 173 L HN 0.391 nan 8.230 nan 0.000 0.438 174 I N 2.164 122.759 120.570 0.042 0.000 2.325 174 I HA 0.158 4.330 4.170 0.003 0.000 0.291 174 I C 0.042 176.141 176.117 -0.030 0.000 1.019 174 I CA -0.492 60.787 61.300 -0.035 0.000 1.302 174 I CB 0.866 38.777 38.000 -0.148 0.000 1.401 174 I HN 0.582 nan 8.210 nan 0.000 0.485 175 D N 4.814 125.202 120.400 -0.020 0.000 2.466 175 D HA 0.135 4.777 4.640 0.003 0.000 0.262 175 D C 0.563 176.808 176.300 -0.091 0.000 1.177 175 D CA -0.465 53.514 54.000 -0.034 0.000 1.035 175 D CB 0.683 41.487 40.800 0.006 0.000 1.105 175 D HN 0.432 nan 8.370 nan 0.000 0.551 176 Q N -1.253 118.465 119.800 -0.138 0.000 2.364 176 Q HA -0.120 4.222 4.340 0.003 0.000 0.209 176 Q C 1.428 177.337 176.000 -0.152 0.000 0.977 176 Q CA 1.130 56.808 55.803 -0.208 0.000 0.885 176 Q CB -0.038 28.482 28.738 -0.363 0.000 0.941 176 Q HN 0.515 nan 8.270 nan 0.000 0.464 177 Q N -1.174 118.582 119.800 -0.074 0.000 2.360 177 Q HA 0.091 4.433 4.340 0.003 0.000 0.202 177 Q C 0.631 176.668 176.000 0.062 0.000 0.915 177 Q CA 0.398 56.207 55.803 0.010 0.000 0.943 177 Q CB 0.809 29.588 28.738 0.068 0.000 1.064 177 Q HN 0.521 nan 8.270 nan 0.000 0.511 178 G N 0.528 109.278 108.800 -0.084 0.000 2.148 178 G HA2 -0.293 3.669 3.960 0.003 0.000 0.254 178 G HA3 -0.293 3.669 3.960 0.003 0.000 0.254 178 G C -0.346 174.539 174.900 -0.024 0.000 0.981 178 G CA 0.035 44.983 45.100 -0.253 0.000 0.670 178 G HN 0.284 nan 8.290 nan 0.000 0.528 179 Y N -0.440 119.886 120.300 0.042 0.000 2.403 179 Y HA 0.676 5.228 4.550 0.003 0.000 0.323 179 Y C 1.328 177.259 175.900 0.051 0.000 1.226 179 Y CA -1.090 57.066 58.100 0.093 0.000 1.235 179 Y CB 0.802 39.332 38.460 0.117 0.000 1.248 179 Y HN 0.122 nan 8.280 nan 0.000 0.489 180 I N 2.683 123.333 120.570 0.133 0.000 2.474 180 I HA 0.100 4.272 4.170 0.003 0.000 0.287 180 I C -0.367 175.869 176.117 0.198 0.000 1.048 180 I CA -0.185 61.166 61.300 0.083 0.000 1.383 180 I CB 0.455 38.435 38.000 -0.033 0.000 1.412 180 I HN 0.345 nan 8.210 nan 0.000 0.531 181 Q N 5.877 125.768 119.800 0.152 0.000 2.327 181 Q HA 0.354 4.696 4.340 0.003 0.000 0.270 181 Q C -0.974 175.124 176.000 0.162 0.000 1.022 181 Q CA -0.715 55.193 55.803 0.174 0.000 0.773 181 Q CB 2.421 31.243 28.738 0.140 0.000 1.251 181 Q HN 0.375 nan 8.270 nan 0.000 0.457 182 V N 2.631 122.652 119.914 0.179 0.000 2.508 182 V HA 0.216 4.338 4.120 0.003 0.000 0.281 182 V C 0.659 176.923 176.094 0.283 0.000 1.041 182 V CA 0.296 62.690 62.300 0.157 0.000 1.016 182 V CB 1.145 32.985 31.823 0.028 0.000 0.984 182 V HN 0.695 nan 8.190 nan 0.000 0.478 183 T N 2.738 117.459 114.554 0.278 0.000 2.927 183 T HA 0.459 4.811 4.350 0.003 0.000 0.286 183 T C -0.579 174.350 174.700 0.381 0.000 1.040 183 T CA -0.230 62.074 62.100 0.339 0.000 1.010 183 T CB 1.142 70.156 68.868 0.244 0.000 1.177 183 T HN 0.927 nan 8.240 nan 0.000 0.546 184 D N 0.637 121.251 120.400 0.357 0.000 4.044 184 D HA -0.159 4.483 4.640 0.003 0.000 0.242 184 D C -0.635 175.837 176.300 0.286 0.000 1.076 184 D CA 0.375 54.521 54.000 0.242 0.000 1.171 184 D CB -1.143 39.697 40.800 0.066 0.000 0.866 184 D HN 0.430 nan 8.370 nan 0.000 0.413 185 F N 0.956 121.002 119.950 0.160 0.000 2.660 185 F HA 0.355 4.884 4.527 0.003 0.000 0.297 185 F C 2.209 178.042 175.800 0.056 0.000 1.132 185 F CA 0.303 58.415 58.000 0.187 0.000 1.372 185 F CB 0.465 39.618 39.000 0.255 0.000 1.003 185 F HN 0.395 nan 8.300 nan 0.000 0.524 186 G N -0.483 108.318 108.800 0.002 0.000 2.470 186 G HA2 -0.250 3.711 3.960 0.003 0.000 0.220 186 G HA3 -0.250 3.711 3.960 0.003 0.000 0.220 186 G C 1.175 175.965 174.900 -0.182 0.000 1.121 186 G CA 0.798 45.827 45.100 -0.119 0.000 0.766 186 G HN 0.293 nan 8.290 nan 0.000 0.553 187 F N 0.750 120.632 119.950 -0.113 0.000 2.682 187 F HA 0.576 5.105 4.527 0.003 0.000 0.308 187 F C 1.456 177.126 175.800 -0.216 0.000 1.093 187 F CA -1.284 56.541 58.000 -0.293 0.000 1.244 187 F CB -0.181 38.639 39.000 -0.301 0.000 1.052 187 F HN 0.137 nan 8.300 nan 0.000 0.573 188 A N 1.289 124.148 122.820 0.066 0.000 2.445 188 A HA 0.440 4.761 4.320 0.003 0.000 0.242 188 A C 0.267 177.971 177.584 0.201 0.000 1.075 188 A CA 0.003 52.119 52.037 0.131 0.000 0.777 188 A CB 0.310 19.492 19.000 0.303 0.000 1.013 188 A HN 0.267 nan 8.150 nan 0.000 0.493 189 K N 0.884 121.383 120.400 0.164 0.000 2.523 189 K HA 0.402 4.724 4.320 0.003 0.000 0.257 189 K C -0.799 175.862 176.600 0.103 0.000 0.932 189 K CA -0.657 55.732 56.287 0.169 0.000 0.812 189 K CB 1.699 34.276 32.500 0.128 0.000 1.326 189 K HN 0.764 nan 8.250 nan 0.000 0.433 190 R N 2.881 123.449 120.500 0.113 0.000 2.216 190 R HA 0.414 4.756 4.340 0.003 0.000 0.332 190 R C -1.480 174.833 176.300 0.021 0.000 1.056 190 R CA -0.336 55.748 56.100 -0.027 0.000 0.901 190 R CB 1.022 31.201 30.300 -0.201 0.000 1.039 190 R HN 0.334 nan 8.270 nan 0.000 0.456 191 V N 4.788 124.679 119.914 -0.038 0.000 2.852 191 V HA 0.312 4.433 4.120 0.003 0.000 0.300 191 V C -1.598 174.455 176.094 -0.067 0.000 1.205 191 V CA -0.904 61.378 62.300 -0.030 0.000 0.940 191 V CB 2.233 34.035 31.823 -0.037 0.000 1.047 191 V HN 0.772 nan 8.190 nan 0.000 0.429 192 K N 5.259 125.632 120.400 -0.045 0.000 2.264 192 K HA 0.765 5.087 4.320 0.003 0.000 0.277 192 K C 0.484 177.051 176.600 -0.055 0.000 1.067 192 K CA 0.452 56.707 56.287 -0.054 0.000 0.900 192 K CB 1.329 33.810 32.500 -0.031 0.000 1.124 192 K HN 1.402 nan 8.250 nan 0.000 0.469 193 G N 2.636 111.384 108.800 -0.086 0.000 2.516 193 G HA2 -0.219 3.743 3.960 0.003 0.000 0.220 193 G HA3 -0.219 3.743 3.960 0.003 0.000 0.220 193 G C -0.892 173.894 174.900 -0.191 0.000 1.165 193 G CA -0.838 44.199 45.100 -0.104 0.000 1.013 193 G HN 0.533 nan 8.290 nan 0.000 0.590 194 R N -0.263 120.081 120.500 -0.261 0.000 2.643 194 R HA 0.747 5.089 4.340 0.003 0.000 0.272 194 R C -0.093 175.794 176.300 -0.689 0.000 0.995 194 R CA 0.113 55.879 56.100 -0.557 0.000 1.032 194 R CB 1.785 31.636 30.300 -0.749 0.000 1.126 194 R HN 0.687 nan 8.270 nan 0.000 0.505 195 T N -0.254 113.690 114.554 -1.015 0.000 2.838 195 T HA 0.558 4.910 4.350 0.003 0.000 0.292 195 T C -1.371 172.646 174.700 -1.139 0.000 1.113 195 T CA -0.621 61.029 62.100 -0.751 0.000 1.008 195 T CB 0.918 69.524 68.868 -0.437 0.000 1.259 195 T HN 0.431 nan 8.240 nan 0.000 0.520 199 C N 1.709 120.859 119.300 -0.250 0.000 3.170 199 C HA 1.087 5.549 4.460 0.003 0.000 0.319 199 C C 0.385 175.047 174.990 -0.546 0.000 1.260 199 C CA 0.092 58.771 59.018 -0.565 0.000 1.374 199 C CB 1.083 28.239 27.740 -0.974 0.000 1.739 199 C HN 2.163 nan 8.230 nan 0.000 0.479 200 G N 1.209 109.677 108.800 -0.554 0.000 2.260 200 G HA2 0.460 4.422 3.960 0.003 0.000 0.250 200 G HA3 0.460 4.422 3.960 0.003 0.000 0.250 200 G C -0.981 173.950 174.900 0.052 0.000 1.340 200 G CA 0.040 45.044 45.100 -0.159 0.000 1.056 200 G HN 1.294 nan 8.290 nan 0.000 0.471 201 T N 2.383 117.015 114.554 0.131 0.000 2.824 201 T HA 0.589 4.941 4.350 0.003 0.000 0.282 201 T C -1.690 173.165 174.700 0.259 0.000 0.993 201 T CA -0.797 61.416 62.100 0.189 0.000 0.967 201 T CB 2.517 71.489 68.868 0.173 0.000 0.960 201 T HN 0.232 nan 8.240 nan 0.000 0.441 202 P HA -0.130 nan 4.420 nan 0.000 0.216 202 P C 1.192 178.699 177.300 0.345 0.000 1.154 202 P CA 1.123 64.432 63.100 0.347 0.000 0.865 202 P CB 0.266 32.090 31.700 0.206 0.000 0.789 203 E N -2.364 118.042 120.200 0.343 0.000 2.267 203 E HA -0.177 4.175 4.350 0.003 0.000 0.197 203 E C 1.202 177.969 176.600 0.278 0.000 0.998 203 E CA 1.097 57.699 56.400 0.337 0.000 0.830 203 E CB -0.600 29.318 29.700 0.364 0.000 0.751 203 E HN 0.446 nan 8.360 nan 0.000 0.491 204 Y N -0.532 119.939 120.300 0.286 0.000 2.458 204 Y HA 0.234 4.786 4.550 0.003 0.000 0.256 204 Y C 0.181 176.256 175.900 0.292 0.000 1.159 204 Y CA -0.269 58.021 58.100 0.317 0.000 1.261 204 Y CB 0.412 39.021 38.460 0.248 0.000 1.119 204 Y HN -0.117 nan 8.280 nan 0.000 0.524 205 L N 0.920 122.286 121.223 0.238 0.000 2.410 205 L HA 0.321 4.662 4.340 0.003 0.000 0.273 205 L C 0.744 177.420 176.870 -0.324 0.000 1.152 205 L CA -0.673 54.137 54.840 -0.049 0.000 0.855 205 L CB 0.402 42.367 42.059 -0.156 0.000 1.129 205 L HN 0.064 nan 8.230 nan 0.000 0.463 206 A N 5.644 128.092 122.820 -0.621 0.000 2.425 206 A HA 0.302 4.624 4.320 0.003 0.000 0.242 206 A C -1.461 175.544 177.584 -0.966 0.000 1.077 206 A CA -1.085 50.171 52.037 -1.302 0.000 0.781 206 A CB -0.001 18.494 19.000 -0.842 0.000 1.020 206 A HN 0.615 nan 8.150 nan 0.000 0.494 207 P HA -0.223 nan 4.420 nan 0.000 0.216 207 P C 1.239 178.263 177.300 -0.459 0.000 1.150 207 P CA 1.767 64.475 63.100 -0.653 0.000 0.843 207 P CB 0.044 31.401 31.700 -0.573 0.000 0.787 208 E N -0.072 119.873 120.200 -0.425 0.000 2.268 208 E HA -0.118 4.234 4.350 0.003 0.000 0.195 208 E C 1.915 178.343 176.600 -0.287 0.000 0.995 208 E CA 0.960 57.193 56.400 -0.278 0.000 0.836 208 E CB -1.028 28.557 29.700 -0.192 0.000 0.763 208 E HN 0.299 nan 8.360 nan 0.000 0.491 209 I N 1.092 121.378 120.570 -0.474 0.000 2.233 209 I HA -0.196 3.976 4.170 0.003 0.000 0.243 209 I C 2.678 178.581 176.117 -0.358 0.000 1.093 209 I CA 0.823 61.816 61.300 -0.512 0.000 1.380 209 I CB -0.288 37.272 38.000 -0.734 0.000 1.067 209 I HN -0.018 nan 8.210 nan 0.000 0.413 210 I N 0.887 121.193 120.570 -0.440 0.000 2.194 210 I HA -0.308 3.864 4.170 0.003 0.000 0.246 210 I C 2.172 178.119 176.117 -0.283 0.000 1.093 210 I CA 1.625 62.645 61.300 -0.467 0.000 1.355 210 I CB -0.321 37.355 38.000 -0.540 0.000 1.046 210 I HN 0.219 nan 8.210 nan 0.000 0.413 211 L N 0.971 122.061 121.223 -0.222 0.000 2.622 211 L HA -0.020 4.322 4.340 0.003 0.000 0.233 211 L C 1.048 177.880 176.870 -0.063 0.000 1.156 211 L CA 0.400 55.161 54.840 -0.131 0.000 0.866 211 L CB -0.595 41.390 42.059 -0.123 0.000 0.980 211 L HN 0.492 nan 8.230 nan 0.000 0.448 212 S N -1.516 114.154 115.700 -0.051 0.000 3.614 212 S HA -0.235 4.236 4.470 0.003 0.000 0.360 212 S C 0.119 174.803 174.600 0.140 0.000 1.023 212 S CA 0.861 59.094 58.200 0.055 0.000 1.114 212 S CB -2.098 61.133 63.200 0.051 0.000 0.907 212 S HN 0.545 nan 8.310 nan 0.000 0.470 213 K N 0.614 121.060 120.400 0.076 0.000 2.148 213 K HA 0.664 4.986 4.320 0.003 0.000 0.239 213 K C 1.104 177.631 176.600 -0.122 0.000 1.018 213 K CA -0.302 56.026 56.287 0.068 0.000 0.923 213 K CB 0.529 33.021 32.500 -0.013 0.000 1.117 213 K HN 0.377 nan 8.250 nan 0.000 0.477 214 G N 0.566 109.141 108.800 -0.376 0.000 2.491 214 G HA2 0.276 4.238 3.960 0.003 0.000 0.242 214 G HA3 0.276 4.238 3.960 0.003 0.000 0.242 214 G C -1.011 173.543 174.900 -0.578 0.000 1.266 214 G CA 0.035 44.392 45.100 -1.238 0.000 0.844 214 G HN 0.588 nan 8.290 nan 0.000 0.571 215 Y N 0.198 120.104 120.300 -0.657 0.000 2.588 215 Y HA 0.706 5.258 4.550 0.003 0.000 0.343 215 Y C -0.339 175.351 175.900 -0.350 0.000 1.065 215 Y CA -1.618 56.245 58.100 -0.395 0.000 1.038 215 Y CB 1.443 39.710 38.460 -0.321 0.000 1.297 215 Y HN 0.639 nan 8.280 nan 0.000 0.467 216 N N 0.309 118.986 118.700 -0.039 0.000 3.294 216 N HA 0.212 4.954 4.740 0.003 0.000 0.355 216 N C 0.267 175.730 175.510 -0.079 0.000 1.497 216 N CA -0.595 52.383 53.050 -0.119 0.000 0.707 216 N CB 0.468 38.873 38.487 -0.137 0.000 1.732 216 N HN 0.834 nan 8.380 nan 0.000 0.640 217 K N -1.339 118.935 120.400 -0.211 0.000 2.360 217 K HA -0.006 4.316 4.320 0.003 0.000 0.201 217 K C 1.435 177.883 176.600 -0.252 0.000 1.046 217 K CA 1.278 57.313 56.287 -0.421 0.000 0.940 217 K CB -0.510 31.457 32.500 -0.888 0.000 0.748 217 K HN 0.465 nan 8.250 nan 0.000 0.465 218 A N 2.257 125.071 122.820 -0.010 0.000 2.076 218 A HA -0.125 4.197 4.320 0.003 0.000 0.220 218 A C 2.413 180.093 177.584 0.160 0.000 1.160 218 A CA 1.672 53.824 52.037 0.193 0.000 0.653 218 A CB -0.821 18.283 19.000 0.174 0.000 0.801 218 A HN 0.355 nan 8.150 nan 0.000 0.455 219 V N -2.098 117.826 119.914 0.017 0.000 2.490 219 V HA -0.221 3.901 4.120 0.003 0.000 0.250 219 V C 1.706 177.825 176.094 0.041 0.000 1.061 219 V CA 2.436 64.728 62.300 -0.014 0.000 1.064 219 V CB -0.781 30.920 31.823 -0.204 0.000 0.670 219 V HN 0.398 nan 8.190 nan 0.000 0.461 220 D N -0.203 120.104 120.400 -0.155 0.000 2.144 220 D HA -0.105 4.537 4.640 0.003 0.000 0.200 220 D C 1.822 178.022 176.300 -0.167 0.000 0.978 220 D CA 1.687 55.455 54.000 -0.387 0.000 0.833 220 D CB -0.320 39.822 40.800 -1.096 0.000 0.961 220 D HN 0.739 nan 8.370 nan 0.000 0.470 221 W N 0.508 121.907 121.300 0.164 0.000 2.402 221 W HA -0.071 4.592 4.660 0.004 0.000 0.286 221 W C 2.380 179.088 176.519 0.316 0.000 1.221 221 W CA -0.245 57.275 57.345 0.292 0.000 1.257 221 W CB -0.415 29.203 29.460 0.263 0.000 1.120 221 W HN 0.065 nan 8.180 nan 0.000 0.551 222 W N 1.468 122.959 121.300 0.318 0.000 2.355 222 W HA -0.227 4.435 4.660 0.003 0.000 0.309 222 W C 2.020 178.686 176.519 0.246 0.000 1.206 222 W CA 2.411 59.894 57.345 0.230 0.000 1.284 222 W CB -0.850 28.682 29.460 0.121 0.000 1.145 222 W HN -0.089 nan 8.180 nan 0.000 0.502 223 A N 0.929 124.067 122.820 0.529 0.000 1.972 223 A HA -0.198 4.124 4.320 0.003 0.000 0.219 223 A C 1.963 179.835 177.584 0.479 0.000 1.169 223 A CA 1.657 54.014 52.037 0.532 0.000 0.635 223 A CB -1.067 18.264 19.000 0.551 0.000 0.810 223 A HN 0.355 nan 8.150 nan 0.000 0.446 224 L N 0.169 121.686 121.223 0.491 0.000 2.046 224 L HA -0.015 4.327 4.340 0.003 0.000 0.208 224 L C 2.365 179.412 176.870 0.295 0.000 1.077 224 L CA 2.313 57.439 54.840 0.477 0.000 0.747 224 L CB -1.118 41.330 42.059 0.648 0.000 0.896 224 L HN 0.285 nan 8.230 nan 0.000 0.432 225 G N -0.796 108.102 108.800 0.162 0.000 2.476 225 G HA2 -0.247 3.715 3.960 0.003 0.000 0.218 225 G HA3 -0.247 3.715 3.960 0.003 0.000 0.218 225 G C 1.514 176.376 174.900 -0.065 0.000 1.164 225 G CA 1.345 46.427 45.100 -0.030 0.000 0.768 225 G HN 0.357 nan 8.290 nan 0.000 0.560 226 V N 0.783 120.609 119.914 -0.147 0.000 2.295 226 V HA -0.161 3.961 4.120 0.003 0.000 0.246 226 V C 2.688 178.791 176.094 0.014 0.000 1.049 226 V CA 1.731 63.889 62.300 -0.237 0.000 1.024 226 V CB -0.627 30.856 31.823 -0.566 0.000 0.648 226 V HN 0.355 nan 8.190 nan 0.000 0.447 227 L N -0.057 121.350 121.223 0.306 0.000 2.017 227 L HA -0.151 4.191 4.340 0.003 0.000 0.208 227 L C 2.213 179.254 176.870 0.284 0.000 1.073 227 L CA 1.950 57.057 54.840 0.444 0.000 0.745 227 L CB -0.445 41.894 42.059 0.466 0.000 0.894 227 L HN 0.211 nan 8.230 nan 0.000 0.432 228 I N -1.784 118.910 120.570 0.206 0.000 2.226 228 I HA -0.336 3.836 4.170 0.003 0.000 0.245 228 I C 2.358 178.488 176.117 0.021 0.000 1.100 228 I CA 1.560 62.916 61.300 0.094 0.000 1.374 228 I CB -0.501 37.461 38.000 -0.064 0.000 1.057 228 I HN 0.337 nan 8.210 nan 0.000 0.413 229 Y N 1.637 121.904 120.300 -0.056 0.000 2.097 229 Y HA -0.337 4.215 4.550 0.003 0.000 0.282 229 Y C 2.631 178.555 175.900 0.040 0.000 1.152 229 Y CA 2.230 60.351 58.100 0.036 0.000 1.136 229 Y CB -0.319 38.138 38.460 -0.004 0.000 0.975 229 Y HN 0.176 nan 8.280 nan 0.000 0.498 230 E N -0.456 119.931 120.200 0.312 0.000 2.077 230 E HA -0.237 4.115 4.350 0.003 0.000 0.193 230 E C 2.192 178.830 176.600 0.064 0.000 0.989 230 E CA 1.555 58.080 56.400 0.208 0.000 0.800 230 E CB -0.208 29.652 29.700 0.267 0.000 0.746 230 E HN 0.544 nan 8.360 nan 0.000 0.452 231 M N 0.050 119.707 119.600 0.095 0.000 2.108 231 M HA -0.170 4.312 4.480 0.003 0.000 0.261 231 M C 2.396 178.693 176.300 -0.005 0.000 1.066 231 M CA 1.686 57.002 55.300 0.027 0.000 1.107 231 M CB -0.148 32.651 32.600 0.332 0.000 1.356 231 M HN 0.199 nan 8.290 nan 0.000 0.406 232 A N -0.503 122.321 122.820 0.006 0.000 2.021 232 A HA 0.238 4.560 4.320 0.003 0.000 0.216 232 A C 2.199 179.889 177.584 0.177 0.000 1.163 232 A CA 1.399 53.428 52.037 -0.015 0.000 0.676 232 A CB -0.426 18.314 19.000 -0.435 0.000 0.818 232 A HN 0.473 nan 8.150 nan 0.000 0.453 233 A N -2.350 120.502 122.820 0.053 0.000 1.973 233 A HA 0.449 4.771 4.320 0.003 0.000 0.210 233 A C 1.860 179.318 177.584 -0.211 0.000 1.200 233 A CA 1.357 53.304 52.037 -0.150 0.000 0.707 233 A CB -0.324 18.172 19.000 -0.841 0.000 0.862 233 A HN 1.718 nan 8.150 nan 0.000 0.461 234 G N -2.447 106.244 108.800 -0.183 0.000 2.184 234 G HA2 -0.170 3.791 3.960 0.003 0.000 0.206 234 G HA3 -0.170 3.791 3.960 0.003 0.000 0.206 234 G C 0.045 174.982 174.900 0.061 0.000 0.995 234 G CA 0.448 45.504 45.100 -0.074 0.000 0.651 234 G HN 1.569 nan 8.290 nan 0.000 0.511 235 Y N -1.570 118.785 120.300 0.093 0.000 2.571 235 Y HA 0.808 5.360 4.550 0.003 0.000 0.341 235 Y C -2.897 173.158 175.900 0.259 0.000 1.076 235 Y CA -2.841 55.318 58.100 0.098 0.000 1.029 235 Y CB 0.819 39.265 38.460 -0.023 0.000 1.308 235 Y HN 0.071 nan 8.280 nan 0.000 0.461 236 P HA 0.193 nan 4.420 nan 0.000 0.274 236 P C -2.288 175.044 177.300 0.054 0.000 1.237 236 P CA -1.718 61.506 63.100 0.206 0.000 0.793 236 P CB 1.383 33.194 31.700 0.185 0.000 0.977 237 P HA -0.004 nan 4.420 nan 0.000 0.221 237 P C -0.254 176.425 177.300 -1.036 0.000 1.150 237 P CA 1.321 63.556 63.100 -1.441 0.000 0.800 237 P CB 0.040 30.372 31.700 -2.280 0.000 0.787 238 F N 1.344 121.175 119.950 -0.200 0.000 2.445 238 F HA 0.464 4.992 4.527 0.003 0.000 0.348 238 F C -0.020 175.762 175.800 -0.030 0.000 1.125 238 F CA -1.414 56.472 58.000 -0.190 0.000 0.983 238 F CB 0.824 39.776 39.000 -0.081 0.000 1.198 238 F HN -0.215 nan 8.300 nan 0.000 0.436 239 F N 0.640 120.661 119.950 0.118 0.000 2.613 239 F HA 1.013 5.542 4.527 0.003 0.000 0.310 239 F C -0.811 175.014 175.800 0.042 0.000 1.085 239 F CA -1.695 56.354 58.000 0.081 0.000 0.945 239 F CB 1.410 40.453 39.000 0.070 0.000 1.298 239 F HN 0.677 nan 8.300 nan 0.000 0.455 240 A N 1.605 124.588 122.820 0.272 0.000 2.511 240 A HA 0.452 4.774 4.320 0.003 0.000 0.293 240 A C -0.501 177.154 177.584 0.117 0.000 1.098 240 A CA -0.155 51.975 52.037 0.155 0.000 0.643 240 A CB 0.751 19.763 19.000 0.020 0.000 1.302 240 A HN 0.829 nan 8.150 nan 0.000 0.446 241 D N -0.439 120.002 120.400 0.068 0.000 2.123 241 D HA -0.004 4.638 4.640 0.003 0.000 0.200 241 D C 0.357 176.662 176.300 0.008 0.000 0.976 241 D CA 1.565 55.590 54.000 0.041 0.000 0.831 241 D CB 0.205 41.023 40.800 0.030 0.000 0.974 241 D HN 0.402 nan 8.370 nan 0.000 0.469 242 Q N -0.522 119.263 119.800 -0.025 0.000 2.266 242 Q HA 0.251 4.593 4.340 0.003 0.000 0.261 242 Q C -1.851 174.054 176.000 -0.159 0.000 0.985 242 Q CA -2.018 53.746 55.803 -0.065 0.000 0.873 242 Q CB 1.117 29.821 28.738 -0.055 0.000 1.306 242 Q HN -0.043 nan 8.270 nan 0.000 0.447 243 P HA -0.188 nan 4.420 nan 0.000 0.216 243 P C 1.411 178.175 177.300 -0.894 0.000 1.157 243 P CA 1.268 64.032 63.100 -0.560 0.000 0.880 243 P CB 0.116 31.563 31.700 -0.421 0.000 0.791 244 I N -0.912 119.383 120.570 -0.458 0.000 2.335 244 I HA -0.321 3.851 4.170 0.003 0.000 0.251 244 I C 2.013 178.038 176.117 -0.154 0.000 1.129 244 I CA 1.696 62.863 61.300 -0.222 0.000 1.402 244 I CB -0.184 37.793 38.000 -0.038 0.000 1.069 244 I HN -0.027 nan 8.210 nan 0.000 0.424 245 Q N 0.474 120.182 119.800 -0.154 0.000 2.123 245 Q HA -0.127 4.215 4.340 0.003 0.000 0.199 245 Q C 2.203 178.147 176.000 -0.094 0.000 0.966 245 Q CA 1.644 57.393 55.803 -0.090 0.000 0.845 245 Q CB -0.053 28.648 28.738 -0.062 0.000 0.907 245 Q HN 0.577 nan 8.270 nan 0.000 0.439 246 I N -0.295 120.181 120.570 -0.156 0.000 2.226 246 I HA -0.275 3.897 4.170 0.003 0.000 0.245 246 I C 1.649 177.762 176.117 -0.006 0.000 1.100 246 I CA 1.022 62.275 61.300 -0.078 0.000 1.374 246 I CB -0.298 37.655 38.000 -0.079 0.000 1.057 246 I HN 0.182 nan 8.210 nan 0.000 0.413 247 Y N 0.951 121.211 120.300 -0.066 0.000 2.224 247 Y HA -0.237 4.314 4.550 0.003 0.000 0.289 247 Y C 2.593 178.406 175.900 -0.145 0.000 1.146 247 Y CA 1.227 59.255 58.100 -0.120 0.000 1.182 247 Y CB -1.052 37.353 38.460 -0.092 0.000 0.983 247 Y HN 0.233 nan 8.280 nan 0.000 0.524 248 E N 0.897 121.124 120.200 0.044 0.000 2.058 248 E HA -0.189 4.163 4.350 0.003 0.000 0.194 248 E C 1.950 178.513 176.600 -0.062 0.000 0.997 248 E CA 1.777 58.166 56.400 -0.018 0.000 0.801 248 E CB -0.112 29.577 29.700 -0.019 0.000 0.746 248 E HN 0.356 nan 8.360 nan 0.000 0.450 249 K N -0.157 120.203 120.400 -0.067 0.000 2.057 249 K HA -0.102 4.220 4.320 0.003 0.000 0.207 249 K C 2.268 178.708 176.600 -0.267 0.000 1.049 249 K CA 1.529 57.775 56.287 -0.068 0.000 0.931 249 K CB -0.241 32.284 32.500 0.043 0.000 0.714 249 K HN 0.212 nan 8.250 nan 0.000 0.440 250 I N 0.872 121.160 120.570 -0.469 0.000 2.113 250 I HA -0.285 3.887 4.170 0.003 0.000 0.238 250 I C 2.375 178.234 176.117 -0.429 0.000 1.070 250 I CA 1.315 62.142 61.300 -0.788 0.000 1.332 250 I CB -0.495 37.172 38.000 -0.554 0.000 1.044 250 I HN 0.031 nan 8.210 nan 0.000 0.402 251 V N -1.229 118.519 119.914 -0.277 0.000 2.515 251 V HA -0.174 3.948 4.120 0.003 0.000 0.250 251 V C 2.339 178.359 176.094 -0.124 0.000 1.058 251 V CA 1.945 64.121 62.300 -0.206 0.000 1.064 251 V CB -1.136 30.590 31.823 -0.162 0.000 0.675 251 V HN 0.541 nan 8.190 nan 0.000 0.461 252 S N 0.333 115.975 115.700 -0.096 0.000 2.527 252 S HA 0.312 4.784 4.470 0.003 0.000 0.222 252 S C 1.724 176.320 174.600 -0.007 0.000 0.985 252 S CA 0.631 58.804 58.200 -0.045 0.000 0.921 252 S CB -0.223 62.955 63.200 -0.036 0.000 0.772 252 S HN 1.972 nan 8.310 nan 0.000 0.529 253 G N 1.707 110.511 108.800 0.007 0.000 2.256 253 G HA2 -0.259 3.703 3.960 0.003 0.000 0.272 253 G HA3 -0.259 3.703 3.960 0.003 0.000 0.272 253 G C -0.136 174.844 174.900 0.134 0.000 1.076 253 G CA 0.011 45.182 45.100 0.118 0.000 0.882 253 G HN 0.547 nan 8.290 nan 0.000 0.497 254 K N 0.431 120.920 120.400 0.149 0.000 2.199 254 K HA 0.330 4.652 4.320 0.003 0.000 0.226 254 K C 0.467 177.103 176.600 0.061 0.000 1.237 254 K CA -0.063 56.277 56.287 0.087 0.000 1.170 254 K CB 0.336 32.863 32.500 0.045 0.000 1.418 254 K HN 0.257 nan 8.250 nan 0.000 0.255 255 V N 2.078 121.949 119.914 -0.072 0.000 2.370 255 V HA 0.384 4.505 4.120 0.003 0.000 0.283 255 V C 0.117 175.885 176.094 -0.542 0.000 1.023 255 V CA -0.968 61.091 62.300 -0.402 0.000 0.857 255 V CB 1.334 32.828 31.823 -0.547 0.000 0.985 255 V HN 0.465 nan 8.190 nan 0.000 0.443 256 R N 3.431 123.621 120.500 -0.516 0.000 2.599 256 R HA 0.652 4.994 4.340 0.003 0.000 0.295 256 R C -1.519 174.529 176.300 -0.421 0.000 0.963 256 R CA -0.517 55.321 56.100 -0.437 0.000 0.883 256 R CB 2.118 32.296 30.300 -0.202 0.000 1.171 256 R HN 0.554 nan 8.270 nan 0.000 0.450 257 F N 2.465 122.336 119.950 -0.132 0.000 2.404 257 F HA 0.377 4.905 4.527 0.003 0.000 0.339 257 F C -1.524 173.930 175.800 -0.577 0.000 1.105 257 F CA -2.687 55.052 58.000 -0.435 0.000 1.087 257 F CB 0.421 39.229 39.000 -0.320 0.000 1.143 257 F HN 0.252 nan 8.300 nan 0.000 0.491 258 P HA -0.014 nan 4.420 nan 0.000 0.266 258 P C 0.605 177.620 177.300 -0.475 0.000 1.193 258 P CA 0.235 62.928 63.100 -0.678 0.000 0.770 258 P CB 0.528 31.503 31.700 -1.208 0.000 0.836 259 S N 0.908 116.481 115.700 -0.211 0.000 2.481 259 S HA -0.183 4.289 4.470 0.003 0.000 0.231 259 S C 1.449 176.041 174.600 -0.013 0.000 0.996 259 S CA 1.077 59.234 58.200 -0.072 0.000 0.942 259 S CB -1.202 61.997 63.200 -0.002 0.000 0.768 259 S HN 0.695 nan 8.310 nan 0.000 0.520 260 H N -0.872 118.221 119.070 0.039 0.000 2.547 260 H HA 0.340 4.898 4.556 0.003 0.000 0.272 260 H C -0.068 175.375 175.328 0.193 0.000 0.989 260 H CA -0.358 55.746 56.048 0.093 0.000 1.214 260 H CB -0.625 29.187 29.762 0.083 0.000 1.389 260 H HN 0.276 nan 8.280 nan 0.000 0.577 261 F N 3.201 122.968 119.950 -0.306 0.000 2.543 261 F HA 0.093 4.621 4.527 0.002 0.000 0.375 261 F C 1.035 176.744 175.800 -0.153 0.000 1.075 261 F CA -0.709 57.142 58.000 -0.249 0.000 1.225 261 F CB 0.182 38.950 39.000 -0.387 0.000 1.099 261 F HN 0.317 nan 8.300 nan 0.000 0.561 262 S N 1.411 117.125 115.700 0.022 0.000 2.580 262 S HA -0.015 4.456 4.470 0.003 0.000 0.266 262 S C 1.487 176.057 174.600 -0.050 0.000 1.354 262 S CA -0.090 58.116 58.200 0.010 0.000 1.008 262 S CB 0.926 64.160 63.200 0.057 0.000 0.898 262 S HN 0.668 nan 8.310 nan 0.000 0.555 263 S N 0.767 116.453 115.700 -0.023 0.000 2.368 263 S HA -0.145 4.327 4.470 0.003 0.000 0.225 263 S C 1.310 175.880 174.600 -0.050 0.000 1.030 263 S CA 1.650 59.824 58.200 -0.043 0.000 0.999 263 S CB -0.927 62.266 63.200 -0.012 0.000 0.844 263 S HN 0.783 nan 8.310 nan 0.000 0.459 264 D N 0.974 121.388 120.400 0.022 0.000 2.117 264 D HA -0.060 4.582 4.640 0.003 0.000 0.198 264 D C 1.896 178.181 176.300 -0.026 0.000 0.982 264 D CA 0.702 54.773 54.000 0.119 0.000 0.828 264 D CB -0.582 40.367 40.800 0.248 0.000 0.967 264 D HN 0.333 nan 8.370 nan 0.000 0.464 265 L N 1.612 122.664 121.223 -0.285 0.000 1.970 265 L HA -0.195 4.147 4.340 0.003 0.000 0.212 265 L C 1.925 178.359 176.870 -0.727 0.000 1.071 265 L CA 1.898 56.205 54.840 -0.889 0.000 0.751 265 L CB -0.574 40.904 42.059 -0.968 0.000 0.889 265 L HN -0.131 nan 8.230 nan 0.000 0.432 266 K N -0.553 119.472 120.400 -0.625 0.000 2.059 266 K HA -0.287 4.035 4.320 0.003 0.000 0.212 266 K C 1.938 178.224 176.600 -0.523 0.000 1.050 266 K CA 2.084 57.844 56.287 -0.878 0.000 0.927 266 K CB -0.510 31.523 32.500 -0.779 0.000 0.714 266 K HN 0.505 nan 8.250 nan 0.000 0.447 267 D N 0.603 120.838 120.400 -0.275 0.000 2.104 267 D HA -0.185 4.457 4.640 0.003 0.000 0.194 267 D C 1.855 178.020 176.300 -0.225 0.000 0.994 267 D CA 0.831 54.760 54.000 -0.118 0.000 0.830 267 D CB 0.010 40.857 40.800 0.079 0.000 0.959 267 D HN 0.032 nan 8.370 nan 0.000 0.452 268 L N 0.205 121.181 121.223 -0.412 0.000 2.012 268 L HA -0.096 4.246 4.340 0.003 0.000 0.210 268 L C 2.058 178.649 176.870 -0.466 0.000 1.073 268 L CA 1.558 55.964 54.840 -0.725 0.000 0.748 268 L CB -0.491 41.045 42.059 -0.872 0.000 0.891 268 L HN 0.222 nan 8.230 nan 0.000 0.431 269 L N -1.026 119.957 121.223 -0.400 0.000 2.093 269 L HA -0.168 4.173 4.340 0.003 0.000 0.208 269 L C 2.741 179.574 176.870 -0.061 0.000 1.085 269 L CA 1.084 55.806 54.840 -0.195 0.000 0.755 269 L CB -0.505 41.516 42.059 -0.063 0.000 0.904 269 L HN 0.244 nan 8.230 nan 0.000 0.435 270 R N 0.147 120.617 120.500 -0.050 0.000 2.120 270 R HA -0.150 4.192 4.340 0.003 0.000 0.234 270 R C 1.817 178.060 176.300 -0.095 0.000 1.123 270 R CA 1.684 57.797 56.100 0.021 0.000 0.975 270 R CB -0.319 29.999 30.300 0.029 0.000 0.866 270 R HN 0.481 nan 8.270 nan 0.000 0.446 271 N N -0.203 118.330 118.700 -0.280 0.000 2.376 271 N HA 0.012 4.754 4.740 0.003 0.000 0.177 271 N C 1.491 176.881 175.510 -0.201 0.000 1.024 271 N CA 0.456 53.246 53.050 -0.434 0.000 0.893 271 N CB 0.228 37.939 38.487 -1.293 0.000 0.980 271 N HN 0.086 nan 8.380 nan 0.000 0.439 272 L N 0.051 121.191 121.223 -0.140 0.000 2.127 272 L HA 0.088 4.430 4.340 0.003 0.000 0.203 272 L C 0.749 177.599 176.870 -0.033 0.000 1.080 272 L CA 0.640 55.493 54.840 0.021 0.000 0.768 272 L CB -0.042 42.036 42.059 0.033 0.000 0.924 272 L HN 0.146 nan 8.230 nan 0.000 0.444 273 L N 0.868 121.973 121.223 -0.197 0.000 2.968 273 L HA 0.105 4.446 4.340 0.003 0.000 0.235 273 L C 0.230 177.128 176.870 0.046 0.000 1.323 273 L CA -0.353 54.184 54.840 -0.505 0.000 1.159 273 L CB -0.370 41.366 42.059 -0.539 0.000 1.523 273 L HN 0.165 nan 8.230 nan 0.000 0.468 274 Q N 0.157 120.100 119.800 0.239 0.000 2.307 274 Q HA 0.107 4.449 4.340 0.003 0.000 0.259 274 Q C 0.685 176.943 176.000 0.430 0.000 0.998 274 Q CA 0.141 56.109 55.803 0.275 0.000 0.923 274 Q CB 1.593 30.436 28.738 0.175 0.000 1.196 274 Q HN 0.171 nan 8.270 nan 0.000 0.416 275 V N 2.854 122.973 119.914 0.342 0.000 2.594 275 V HA -0.118 4.004 4.120 0.003 0.000 0.253 275 V C 0.656 176.782 176.094 0.053 0.000 1.069 275 V CA 1.703 64.103 62.300 0.166 0.000 1.082 275 V CB -0.413 31.459 31.823 0.082 0.000 0.680 275 V HN 0.802 nan 8.190 nan 0.000 0.469 276 D N 0.904 121.354 120.400 0.083 0.000 2.374 276 D HA 0.107 4.749 4.640 0.003 0.000 0.240 276 D C 1.184 177.530 176.300 0.076 0.000 1.229 276 D CA -0.346 53.687 54.000 0.054 0.000 0.895 276 D CB 1.228 42.061 40.800 0.055 0.000 1.046 276 D HN 0.253 nan 8.370 nan 0.000 0.498 277 L N 2.754 124.004 121.223 0.046 0.000 2.187 277 L HA -0.097 4.245 4.340 0.003 0.000 0.213 277 L C 1.866 178.784 176.870 0.079 0.000 1.100 277 L CA 2.069 56.950 54.840 0.069 0.000 0.765 277 L CB -1.578 40.494 42.059 0.020 0.000 0.904 277 L HN 0.382 nan 8.230 nan 0.000 0.437 278 T N -4.044 110.544 114.554 0.058 0.000 3.113 278 T HA 0.070 4.422 4.350 0.003 0.000 0.256 278 T C 1.446 176.191 174.700 0.074 0.000 1.131 278 T CA 0.656 62.788 62.100 0.054 0.000 1.074 278 T CB -0.285 68.603 68.868 0.034 0.000 0.944 278 T HN 0.516 nan 8.240 nan 0.000 0.516 279 K N 0.202 120.660 120.400 0.097 0.000 2.358 279 K HA 0.270 4.592 4.320 0.003 0.000 0.200 279 K C 0.744 177.453 176.600 0.182 0.000 1.030 279 K CA -0.402 55.959 56.287 0.123 0.000 1.097 279 K CB 0.620 33.183 32.500 0.106 0.000 0.862 279 K HN 0.209 nan 8.250 nan 0.000 0.534 280 R N 1.277 121.891 120.500 0.189 0.000 2.340 280 R HA 0.099 4.441 4.340 0.003 0.000 0.300 280 R C -0.640 175.840 176.300 0.301 0.000 1.069 280 R CA -0.491 55.758 56.100 0.248 0.000 0.984 280 R CB 0.293 30.756 30.300 0.271 0.000 1.003 280 R HN -0.193 nan 8.270 nan 0.000 0.459 281 F N 2.906 122.869 119.950 0.021 0.000 2.635 281 F HA 0.043 4.571 4.527 0.002 0.000 0.379 281 F C 1.761 177.404 175.800 -0.262 0.000 1.094 281 F CA 1.816 59.765 58.000 -0.085 0.000 1.300 281 F CB 0.603 39.562 39.000 -0.069 0.000 1.035 281 F HN 0.908 nan 8.300 nan 0.000 0.581 282 G N 2.705 111.242 108.800 -0.438 0.000 2.258 282 G HA2 -0.366 3.596 3.960 0.003 0.000 0.233 282 G HA3 -0.366 3.596 3.960 0.003 0.000 0.233 282 G C 0.857 175.593 174.900 -0.274 0.000 1.006 282 G CA 0.418 44.929 45.100 -0.982 0.000 0.620 282 G HN 0.680 nan 8.290 nan 0.000 0.511 283 N N -0.110 118.559 118.700 -0.051 0.000 2.197 283 N HA 0.404 5.146 4.740 0.003 0.000 0.228 283 N C 0.764 176.283 175.510 0.015 0.000 1.212 283 N CA -0.131 52.953 53.050 0.056 0.000 0.883 283 N CB 0.146 38.713 38.487 0.133 0.000 1.107 283 N HN 0.488 nan 8.380 nan 0.000 0.519 284 L N 0.670 121.869 121.223 -0.040 0.000 2.472 284 L HA 0.312 4.653 4.340 0.003 0.000 0.256 284 L C 1.727 178.561 176.870 -0.060 0.000 1.111 284 L CA -0.640 54.175 54.840 -0.042 0.000 0.800 284 L CB 0.689 42.706 42.059 -0.071 0.000 1.286 284 L HN 0.110 nan 8.230 nan 0.000 0.479 285 K N -0.443 119.928 120.400 -0.049 0.000 2.211 285 K HA -0.160 4.162 4.320 0.003 0.000 0.203 285 K C 1.070 177.630 176.600 -0.067 0.000 1.050 285 K CA 1.564 57.824 56.287 -0.045 0.000 0.945 285 K CB -0.280 32.202 32.500 -0.030 0.000 0.732 285 K HN 0.415 nan 8.250 nan 0.000 0.451 286 N N 1.015 119.654 118.700 -0.102 0.000 2.449 286 N HA 0.032 4.774 4.740 0.003 0.000 0.191 286 N C 0.620 176.031 175.510 -0.165 0.000 1.161 286 N CA 0.810 53.784 53.050 -0.127 0.000 0.863 286 N CB 0.288 38.688 38.487 -0.144 0.000 0.980 286 N HN 0.462 nan 8.380 nan 0.000 0.458 287 G N 0.022 108.727 108.800 -0.159 0.000 2.582 287 G HA2 -0.368 3.593 3.960 0.003 0.000 0.288 287 G HA3 -0.368 3.593 3.960 0.003 0.000 0.288 287 G C 0.945 175.674 174.900 -0.285 0.000 1.247 287 G CA 0.259 45.265 45.100 -0.157 0.000 0.972 287 G HN 0.382 nan 8.290 nan 0.000 0.557 288 V N 1.352 121.123 119.914 -0.239 0.000 2.759 288 V HA -0.106 4.016 4.120 0.003 0.000 0.256 288 V C 2.586 178.465 176.094 -0.358 0.000 1.080 288 V CA 2.773 64.854 62.300 -0.365 0.000 1.101 288 V CB -0.707 31.031 31.823 -0.142 0.000 0.698 288 V HN 0.631 nan 8.190 nan 0.000 0.477 289 N N 0.715 119.247 118.700 -0.280 0.000 2.364 289 N HA -0.134 4.607 4.740 0.003 0.000 0.183 289 N C 1.405 176.767 175.510 -0.246 0.000 1.022 289 N CA 1.529 54.428 53.050 -0.252 0.000 0.883 289 N CB -0.394 37.983 38.487 -0.184 0.000 0.965 289 N HN 0.548 nan 8.380 nan 0.000 0.438 290 D N 0.260 120.444 120.400 -0.359 0.000 2.219 290 D HA -0.007 4.635 4.640 0.003 0.000 0.205 290 D C 1.948 178.074 176.300 -0.289 0.000 0.970 290 D CA 0.469 54.164 54.000 -0.508 0.000 0.851 290 D CB 0.116 40.263 40.800 -1.088 0.000 0.943 290 D HN 0.345 nan 8.370 nan 0.000 0.488 291 I N 0.598 121.040 120.570 -0.214 0.000 2.339 291 I HA -0.148 4.024 4.170 0.003 0.000 0.245 291 I C 2.200 178.427 176.117 0.184 0.000 1.096 291 I CA 0.754 62.114 61.300 0.100 0.000 1.408 291 I CB 0.007 37.969 38.000 -0.063 0.000 1.092 291 I HN -0.179 nan 8.210 nan 0.000 0.423 292 K N 0.747 121.057 120.400 -0.150 0.000 2.147 292 K HA -0.084 4.238 4.320 0.003 0.000 0.205 292 K C 1.194 177.891 176.600 0.163 0.000 1.049 292 K CA 1.062 57.175 56.287 -0.290 0.000 0.936 292 K CB -0.121 31.851 32.500 -0.881 0.000 0.722 292 K HN 0.268 nan 8.250 nan 0.000 0.446 293 N N 0.079 118.854 118.700 0.124 0.000 2.280 293 N HA -0.064 4.678 4.740 0.003 0.000 0.192 293 N C -0.008 175.655 175.510 0.256 0.000 1.109 293 N CA 0.151 53.306 53.050 0.174 0.000 0.855 293 N CB 0.027 38.547 38.487 0.055 0.000 0.974 293 N HN 0.240 nan 8.380 nan 0.000 0.482 294 H N 1.885 121.139 119.070 0.307 0.000 2.871 294 H HA 0.037 4.595 4.556 0.003 0.000 0.355 294 H C 0.890 176.411 175.328 0.321 0.000 1.092 294 H CA 0.821 57.082 56.048 0.354 0.000 1.420 294 H CB 1.167 31.217 29.762 0.480 0.000 1.400 294 H HN -0.039 nan 8.280 nan 0.000 0.604 295 K N 2.918 123.195 120.400 -0.205 0.000 2.103 295 K HA -0.216 4.105 4.320 0.003 0.000 0.207 295 K C 1.972 178.694 176.600 0.203 0.000 1.048 295 K CA 1.606 57.882 56.287 -0.018 0.000 0.930 295 K CB -0.155 32.264 32.500 -0.136 0.000 0.716 295 K HN 0.617 nan 8.250 nan 0.000 0.444 296 W N 0.454 121.907 121.300 0.256 0.000 2.364 296 W HA -0.152 4.510 4.660 0.002 0.000 0.281 296 W C 0.864 177.309 176.519 -0.123 0.000 1.219 296 W CA 1.251 58.602 57.345 0.010 0.000 1.220 296 W CB -0.054 29.311 29.460 -0.157 0.000 1.127 296 W HN -0.056 nan 8.180 nan 0.000 0.556 297 F N -0.147 119.963 119.950 0.267 0.000 2.660 297 F HA 0.301 4.830 4.527 0.003 0.000 0.302 297 F C 2.049 177.858 175.800 0.015 0.000 1.103 297 F CA 0.353 58.396 58.000 0.072 0.000 1.340 297 F CB -0.984 38.246 39.000 0.383 0.000 1.048 297 F HN -0.081 nan 8.300 nan 0.000 0.551 298 A N 0.004 122.912 122.820 0.147 0.000 1.986 298 A HA -0.235 4.087 4.320 0.003 0.000 0.220 298 A C 2.287 179.871 177.584 -0.000 0.000 1.171 298 A CA 2.354 54.443 52.037 0.086 0.000 0.640 298 A CB -1.185 17.840 19.000 0.041 0.000 0.811 298 A HN 0.381 nan 8.150 nan 0.000 0.451 299 T N -3.411 111.093 114.554 -0.083 0.000 3.148 299 T HA 0.110 4.462 4.350 0.003 0.000 0.253 299 T C 0.608 175.203 174.700 -0.175 0.000 1.134 299 T CA 0.776 62.800 62.100 -0.125 0.000 1.051 299 T CB -0.538 68.230 68.868 -0.167 0.000 0.959 299 T HN 0.215 nan 8.240 nan 0.000 0.525 300 T N 3.448 117.861 114.554 -0.235 0.000 2.794 300 T HA 0.235 4.587 4.350 0.003 0.000 0.296 300 T C -0.491 173.889 174.700 -0.533 0.000 0.949 300 T CA -0.463 61.343 62.100 -0.489 0.000 1.101 300 T CB 1.019 69.369 68.868 -0.863 0.000 0.905 300 T HN 0.200 nan 8.240 nan 0.000 0.516 301 D N 2.318 122.491 120.400 -0.378 0.000 2.456 301 D HA 0.137 4.779 4.640 0.003 0.000 0.219 301 D C 0.264 176.455 176.300 -0.182 0.000 1.126 301 D CA -0.705 53.174 54.000 -0.201 0.000 0.890 301 D CB 0.356 41.107 40.800 -0.083 0.000 1.025 301 D HN 0.601 nan 8.370 nan 0.000 0.511 302 W N 2.953 124.259 121.300 0.010 0.000 2.358 302 W HA -0.081 4.581 4.660 0.002 0.000 0.303 302 W C 2.163 178.711 176.519 0.049 0.000 1.208 302 W CA 0.103 57.454 57.345 0.010 0.000 1.274 302 W CB -0.195 29.251 29.460 -0.023 0.000 1.138 302 W HN 0.429 nan 8.180 nan 0.000 0.515 303 I N 0.167 120.878 120.570 0.236 0.000 2.202 303 I HA -0.292 3.879 4.170 0.003 0.000 0.242 303 I C 2.593 178.807 176.117 0.161 0.000 1.091 303 I CA 1.550 62.946 61.300 0.160 0.000 1.368 303 I CB -0.875 37.174 38.000 0.083 0.000 1.058 303 I HN -0.032 nan 8.210 nan 0.000 0.410 304 A N 0.745 123.625 122.820 0.101 0.000 1.972 304 A HA -0.153 4.169 4.320 0.003 0.000 0.219 304 A C 2.272 179.925 177.584 0.116 0.000 1.169 304 A CA 1.255 53.339 52.037 0.078 0.000 0.635 304 A CB -0.590 18.435 19.000 0.042 0.000 0.810 304 A HN 0.311 nan 8.150 nan 0.000 0.446 305 I N -1.514 119.136 120.570 0.134 0.000 2.142 305 I HA -0.235 3.937 4.170 0.003 0.000 0.240 305 I C 2.411 178.714 176.117 0.311 0.000 1.078 305 I CA 1.740 63.159 61.300 0.198 0.000 1.343 305 I CB -1.502 36.527 38.000 0.048 0.000 1.046 305 I HN 0.580 nan 8.210 nan 0.000 0.405 306 Y N 2.262 122.674 120.300 0.187 0.000 2.151 306 Y HA -0.286 4.266 4.550 0.003 0.000 0.284 306 Y C 2.486 178.308 175.900 -0.130 0.000 1.166 306 Y CA 1.911 60.045 58.100 0.057 0.000 1.163 306 Y CB -0.375 38.052 38.460 -0.054 0.000 0.974 306 Y HN 0.285 nan 8.280 nan 0.000 0.511 307 Q N 0.266 119.988 119.800 -0.131 0.000 2.444 307 Q HA 0.066 4.408 4.340 0.003 0.000 0.206 307 Q C -0.039 175.790 176.000 -0.286 0.000 0.948 307 Q CA 0.339 55.993 55.803 -0.248 0.000 0.946 307 Q CB 0.103 28.814 28.738 -0.044 0.000 1.027 307 Q HN 0.440 nan 8.270 nan 0.000 0.513 308 R N -0.260 120.067 120.500 -0.289 0.000 3.525 308 R HA -0.222 4.120 4.340 0.003 0.000 0.276 308 R C 0.246 176.434 176.300 -0.188 0.000 1.116 308 R CA 0.711 56.494 56.100 -0.529 0.000 0.745 308 R CB -1.476 28.301 30.300 -0.872 0.000 1.185 308 R HN 0.204 nan 8.270 nan 0.000 0.454 309 K N 0.054 120.450 120.400 -0.007 0.000 2.367 309 K HA 0.129 4.451 4.320 0.003 0.000 0.194 309 K C 0.470 177.129 176.600 0.098 0.000 1.027 309 K CA 0.248 56.551 56.287 0.027 0.000 1.075 309 K CB 0.816 33.317 32.500 0.002 0.000 0.845 309 K HN -0.029 nan 8.250 nan 0.000 0.529 310 V N 2.391 122.439 119.914 0.224 0.000 2.583 310 V HA 0.031 4.153 4.120 0.003 0.000 0.287 310 V C 0.433 176.596 176.094 0.114 0.000 1.051 310 V CA -0.615 61.785 62.300 0.167 0.000 1.010 310 V CB 1.197 33.153 31.823 0.222 0.000 0.988 310 V HN 0.207 nan 8.190 nan 0.000 0.478 311 E N 2.773 122.931 120.200 -0.070 0.000 2.417 311 E HA 0.330 4.681 4.350 0.003 0.000 0.261 311 E C 0.205 176.496 176.600 -0.515 0.000 1.000 311 E CA -0.305 55.980 56.400 -0.191 0.000 0.919 311 E CB 0.765 30.358 29.700 -0.179 0.000 0.955 311 E HN 0.873 nan 8.360 nan 0.000 0.455 312 A N 5.670 128.139 122.820 -0.586 0.000 2.371 312 A HA 0.231 4.553 4.320 0.003 0.000 0.257 312 A C -1.664 175.381 177.584 -0.899 0.000 1.089 312 A CA -1.180 50.203 52.037 -1.090 0.000 0.794 312 A CB 0.201 18.796 19.000 -0.674 0.000 1.029 312 A HN 0.618 nan 8.150 nan 0.000 0.488 313 P HA -0.012 nan 4.420 nan 0.000 0.216 313 P C -0.096 176.937 177.300 -0.445 0.000 1.150 313 P CA 1.479 63.995 63.100 -0.974 0.000 0.837 313 P CB -0.045 30.898 31.700 -1.261 0.000 0.786 314 F N -3.929 115.721 119.950 -0.501 0.000 2.678 314 F HA 0.599 5.128 4.527 0.003 0.000 0.308 314 F C -1.734 173.932 175.800 -0.224 0.000 1.118 314 F CA -1.737 56.080 58.000 -0.304 0.000 0.959 314 F CB 0.604 39.454 39.000 -0.251 0.000 1.305 314 F HN -0.463 nan 8.300 nan 0.000 0.443 315 I N 3.637 124.077 120.570 -0.216 0.000 2.362 315 I HA 0.512 4.684 4.170 0.003 0.000 0.289 315 I C -2.304 173.799 176.117 -0.022 0.000 0.994 315 I CA -2.301 58.851 61.300 -0.247 0.000 1.158 315 I CB 1.485 39.412 38.000 -0.121 0.000 1.315 315 I HN 0.422 nan 8.210 nan 0.000 0.451 316 P HA 0.130 nan 4.420 nan 0.000 0.272 316 P C -0.825 176.599 177.300 0.206 0.000 1.223 316 P CA -0.567 62.659 63.100 0.209 0.000 0.784 316 P CB 0.384 32.174 31.700 0.149 0.000 0.923 317 K N 2.027 122.569 120.400 0.238 0.000 2.484 317 K HA 0.108 4.430 4.320 0.003 0.000 0.280 317 K C -0.437 176.323 176.600 0.265 0.000 1.013 317 K CA 0.599 57.009 56.287 0.204 0.000 1.029 317 K CB -0.538 32.055 32.500 0.154 0.000 0.902 317 K HN 0.468 nan 8.250 nan 0.000 0.481 318 F N 3.242 123.232 119.950 0.067 0.000 2.610 318 F HA 0.212 4.741 4.527 0.003 0.000 0.355 318 F C 0.720 176.555 175.800 0.058 0.000 1.140 318 F CA -0.585 57.453 58.000 0.064 0.000 1.037 318 F CB 0.996 40.023 39.000 0.045 0.000 1.287 318 F HN 0.316 nan 8.300 nan 0.000 0.457 319 K N 3.295 123.518 120.400 -0.294 0.000 2.487 319 K HA 0.384 4.706 4.320 0.003 0.000 0.192 319 K C 0.618 176.993 176.600 -0.375 0.000 1.027 319 K CA 0.711 56.857 56.287 -0.234 0.000 1.054 319 K CB -0.093 32.335 32.500 -0.120 0.000 0.824 319 K HN 0.919 nan 8.250 nan 0.000 0.510 320 G N 1.480 109.755 108.800 -0.875 0.000 2.361 320 G HA2 -0.063 3.899 3.960 0.003 0.000 0.331 320 G HA3 -0.063 3.899 3.960 0.003 0.000 0.331 320 G C -3.122 171.357 174.900 -0.701 0.000 1.324 320 G CA -1.152 43.553 45.100 -0.657 0.000 0.984 320 G HN -0.213 nan 8.290 nan 0.000 0.586 321 P HA 0.359 nan 4.420 nan 0.000 0.265 321 P C 1.095 178.253 177.300 -0.236 0.000 1.193 321 P CA 1.821 64.923 63.100 0.004 0.000 0.765 321 P CB 0.812 32.632 31.700 0.201 0.000 0.823 322 G N 1.831 110.301 108.800 -0.549 0.000 2.162 322 G HA2 -0.248 3.714 3.960 0.003 0.000 0.260 322 G HA3 -0.248 3.714 3.960 0.003 0.000 0.260 322 G C 0.076 174.827 174.900 -0.249 0.000 0.976 322 G CA 0.271 44.906 45.100 -0.774 0.000 0.655 322 G HN 0.723 nan 8.290 nan 0.000 0.533 323 D N 0.577 120.895 120.400 -0.137 0.000 2.390 323 D HA 0.472 5.114 4.640 0.003 0.000 0.249 323 D C 1.553 177.952 176.300 0.165 0.000 1.144 323 D CA 0.880 54.854 54.000 -0.044 0.000 0.880 323 D CB 0.753 41.449 40.800 -0.173 0.000 1.182 323 D HN 0.374 nan 8.370 nan 0.000 0.451 324 T N -0.493 114.163 114.554 0.172 0.000 3.182 324 T HA 0.143 4.495 4.350 0.003 0.000 0.277 324 T C 1.388 176.281 174.700 0.323 0.000 1.013 324 T CA -0.355 61.937 62.100 0.320 0.000 0.900 324 T CB -0.114 68.867 68.868 0.188 0.000 1.098 324 T HN 0.166 nan 8.240 nan 0.000 0.543 325 S N 2.758 118.584 115.700 0.210 0.000 2.419 325 S HA -0.090 4.382 4.470 0.003 0.000 0.235 325 S C 1.806 176.487 174.600 0.135 0.000 1.019 325 S CA 0.950 59.235 58.200 0.143 0.000 0.982 325 S CB -0.315 62.941 63.200 0.093 0.000 0.789 325 S HN 0.593 nan 8.310 nan 0.000 0.490 326 N N 0.100 118.899 118.700 0.165 0.000 2.398 326 N HA 0.175 4.917 4.740 0.003 0.000 0.188 326 N C -0.566 174.803 175.510 -0.234 0.000 1.122 326 N CA 0.374 53.407 53.050 -0.028 0.000 0.866 326 N CB 0.142 38.614 38.487 -0.024 0.000 0.970 326 N HN 0.324 nan 8.380 nan 0.000 0.462 327 F N 0.444 120.468 119.950 0.124 0.000 2.522 327 F HA 0.327 4.856 4.527 0.003 0.000 0.324 327 F C 0.778 176.638 175.800 0.099 0.000 1.077 327 F CA -1.055 57.033 58.000 0.147 0.000 0.944 327 F CB 1.455 40.584 39.000 0.215 0.000 1.175 327 F HN -0.265 nan 8.300 nan 0.000 0.468 328 D N 0.790 121.339 120.400 0.249 0.000 2.388 328 D HA 0.156 4.798 4.640 0.003 0.000 0.254 328 D C -0.850 175.426 176.300 -0.041 0.000 1.111 328 D CA -0.166 53.861 54.000 0.044 0.000 0.993 328 D CB 0.996 41.756 40.800 -0.066 0.000 1.118 328 D HN 0.398 nan 8.370 nan 0.000 0.502 329 D N 0.169 120.471 120.400 -0.162 0.000 2.302 329 D HA 0.262 4.904 4.640 0.003 0.000 0.248 329 D C -0.542 175.527 176.300 -0.385 0.000 1.094 329 D CA 0.330 54.250 54.000 -0.134 0.000 0.897 329 D CB 0.669 41.434 40.800 -0.058 0.000 1.200 329 D HN 0.234 nan 8.370 nan 0.000 0.429 330 Y N -0.266 120.065 120.300 0.051 0.000 2.553 330 Y HA 0.152 4.704 4.550 0.003 0.000 0.347 330 Y C 0.613 176.530 175.900 0.028 0.000 1.019 330 Y CA -1.057 57.066 58.100 0.038 0.000 1.032 330 Y CB 1.414 39.895 38.460 0.035 0.000 1.284 330 Y HN 0.233 nan 8.280 nan 0.000 0.466 331 E N 2.281 122.588 120.200 0.180 0.000 2.558 331 E HA -0.050 4.302 4.350 0.003 0.000 0.255 331 E C -0.815 175.845 176.600 0.099 0.000 0.968 331 E CA 0.003 56.467 56.400 0.108 0.000 0.939 331 E CB 0.529 30.281 29.700 0.086 0.000 0.921 331 E HN 0.394 nan 8.360 nan 0.000 0.477 332 E N 4.598 124.842 120.200 0.073 0.000 2.130 332 E HA 0.112 4.464 4.350 0.003 0.000 0.284 332 E C -0.428 176.199 176.600 0.044 0.000 1.018 332 E CA -0.071 56.364 56.400 0.058 0.000 0.817 332 E CB 0.932 30.663 29.700 0.051 0.000 1.078 332 E HN 0.507 nan 8.360 nan 0.000 0.396 333 E N 1.719 121.941 120.200 0.037 0.000 2.320 333 E HA 0.373 4.725 4.350 0.003 0.000 0.264 333 E C -0.363 176.254 176.600 0.028 0.000 0.923 333 E CA -1.023 55.394 56.400 0.029 0.000 0.796 333 E CB 1.338 31.053 29.700 0.025 0.000 1.262 333 E HN 0.359 nan 8.360 nan 0.000 0.428 334 E N 1.207 121.424 120.200 0.027 0.000 2.398 334 E HA 0.178 4.530 4.350 0.003 0.000 0.263 334 E C -0.307 176.312 176.600 0.033 0.000 1.046 334 E CA -0.363 56.055 56.400 0.031 0.000 0.908 334 E CB 0.522 30.240 29.700 0.029 0.000 0.963 334 E HN 0.407 nan 8.360 nan 0.000 0.431 335 I N 2.729 123.326 120.570 0.047 0.000 2.276 335 I HA 0.191 4.363 4.170 0.003 0.000 0.290 335 I C 0.509 176.664 176.117 0.063 0.000 1.109 335 I CA -0.365 60.972 61.300 0.062 0.000 1.229 335 I CB 0.062 38.124 38.000 0.103 0.000 1.452 335 I HN 0.380 nan 8.210 nan 0.000 0.497 336 R N 5.461 125.988 120.500 0.046 0.000 2.312 336 R HA 0.665 5.007 4.340 0.003 0.000 0.311 336 R C -0.849 175.479 176.300 0.047 0.000 1.004 336 R CA -0.380 55.745 56.100 0.042 0.000 0.902 336 R CB 1.451 31.769 30.300 0.029 0.000 1.073 336 R HN 0.375 nan 8.270 nan 0.000 0.457 340 N N 3.386 122.101 118.700 0.025 0.000 2.372 340 N HA 0.283 5.024 4.740 0.003 0.000 0.291 340 N C -0.950 174.577 175.510 0.027 0.000 1.024 340 N CA -0.293 52.772 53.050 0.025 0.000 0.873 340 N CB 2.401 40.900 38.487 0.020 0.000 1.206 340 N HN 0.301 nan 8.380 nan 0.000 0.486 341 E N 2.112 122.331 120.200 0.031 0.000 2.299 341 E HA -0.002 4.350 4.350 0.003 0.000 0.272 341 E C -0.648 175.973 176.600 0.035 0.000 1.043 341 E CA -0.079 56.343 56.400 0.036 0.000 0.895 341 E CB 0.427 30.153 29.700 0.044 0.000 1.011 341 E HN 0.132 nan 8.360 nan 0.000 0.432 342 K N 3.137 123.556 120.400 0.032 0.000 2.156 342 K HA 0.193 4.515 4.320 0.003 0.000 0.271 342 K C -0.016 176.631 176.600 0.079 0.000 0.995 342 K CA -0.561 55.750 56.287 0.039 0.000 0.890 342 K CB 1.222 33.733 32.500 0.019 0.000 1.073 342 K HN 0.735 nan 8.250 nan 0.000 0.454 343 C N 1.913 121.267 119.300 0.090 0.000 4.114 343 C HA -0.135 4.326 4.460 0.003 0.000 0.300 343 C C 1.901 176.995 174.990 0.174 0.000 1.423 343 C CA 0.474 59.573 59.018 0.135 0.000 2.034 343 C CB -2.545 25.356 27.740 0.269 0.000 1.299 343 C HN 1.059 nan 8.230 nan 0.000 0.727 344 G N 0.314 109.178 108.800 0.106 0.000 2.422 344 G HA2 -0.241 3.721 3.960 0.003 0.000 0.218 344 G HA3 -0.241 3.721 3.960 0.003 0.000 0.218 344 G C 1.442 176.393 174.900 0.085 0.000 1.146 344 G CA 1.239 46.403 45.100 0.107 0.000 0.769 344 G HN 0.722 nan 8.290 nan 0.000 0.547 345 K N 0.164 120.581 120.400 0.029 0.000 2.025 345 K HA -0.061 4.261 4.320 0.003 0.000 0.207 345 K C 2.473 179.027 176.600 -0.077 0.000 1.049 345 K CA 1.349 57.628 56.287 -0.013 0.000 0.933 345 K CB -0.072 32.411 32.500 -0.028 0.000 0.714 345 K HN 0.179 nan 8.250 nan 0.000 0.438 346 E N -0.342 119.754 120.200 -0.173 0.000 2.171 346 E HA -0.175 4.177 4.350 0.003 0.000 0.197 346 E C 0.847 177.084 176.600 -0.605 0.000 0.997 346 E CA 1.413 57.538 56.400 -0.459 0.000 0.810 346 E CB -0.033 29.242 29.700 -0.709 0.000 0.738 346 E HN 0.314 nan 8.360 nan 0.000 0.467 347 F N -0.677 119.273 119.950 -0.001 0.000 2.668 347 F HA 0.199 4.727 4.527 0.003 0.000 0.301 347 F C 1.738 177.585 175.800 0.079 0.000 1.106 347 F CA -0.004 58.014 58.000 0.030 0.000 1.289 347 F CB 0.082 39.058 39.000 -0.039 0.000 1.006 347 F HN -0.064 nan 8.300 nan 0.000 0.535 348 S N 0.332 116.119 115.700 0.145 0.000 2.419 348 S HA -0.269 4.202 4.470 0.003 0.000 0.235 348 S C 1.746 176.423 174.600 0.128 0.000 1.019 348 S CA 1.601 59.876 58.200 0.125 0.000 0.982 348 S CB -0.604 62.633 63.200 0.063 0.000 0.789 348 S HN 0.691 nan 8.310 nan 0.000 0.490 349 E N -0.393 119.877 120.200 0.116 0.000 2.427 349 E HA 0.095 4.447 4.350 0.003 0.000 0.196 349 E C 0.627 177.300 176.600 0.122 0.000 1.028 349 E CA -0.295 56.152 56.400 0.078 0.000 0.864 349 E CB -0.277 29.432 29.700 0.015 0.000 0.813 349 E HN 0.569 nan 8.360 nan 0.000 0.514 350 F N 0.000 120.003 119.950 0.089 0.000 2.286 350 F HA 0.000 4.529 4.527 0.003 0.000 0.279 350 F CA 0.000 58.054 58.000 0.091 0.000 1.383 350 F CB 0.000 39.079 39.000 0.132 0.000 1.145 350 F HN 0.000 nan 8.300 nan 0.000 0.574