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 2a9g_1_B DATA FIRST_RESID 6 DATA SEQUENCE TKLGVHSEAG KLRKVMVCSP GLAHQRLTPS NCDELLFDDV IWVNQAKRDH DATA SEQUENCE FDFVTKMRER GIDVLEMHNL LTETIQNPEA LKWILDRKIT ADSVGLGLTS DATA SEQUENCE ELRSWLESLE PRKLAEYLIG GVAADDLPAS EGANILKMYR EYLGHSSFLL DATA SEQUENCE PPLPNTQFTR DTTCWIYGGV TLNPMYWPAR RQETLLTTAI YKFHPEFANA DATA SEQUENCE EFEIWYGDPD KDHGSSTLEG GDVMPIGNGV VLIGMGERSS RQAIGQVAQS DATA SEQUENCE LFAKGAAERV IVAGLPKSRX XMHLDTVFSF CDRDLVTVFP EVVKEIVPFS DATA SEQUENCE LRPDPSSPYG MNIRREEKTF LEVVAESLGL KKLRVVETGX XXXAAEREQW DATA SEQUENCE DDGNNVVCLE PGVVVGYDRN TYTNTLLRKA GVEVITISAS ELGRGRGGGH DATA SEQUENCE AMTCPIVRDP I 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 6 T HA 0.000 nan 4.350 nan 0.000 0.228 6 T C 0.000 174.727 174.700 0.044 0.000 1.109 6 T CA 0.000 62.105 62.100 0.009 0.000 1.349 6 T CB 0.000 68.867 68.868 -0.002 0.000 0.612 7 K N 3.914 124.344 120.400 0.049 0.000 2.404 7 K HA 0.563 4.882 4.320 -0.001 0.000 0.257 7 K C -0.036 176.625 176.600 0.102 0.000 1.026 7 K CA -0.662 55.684 56.287 0.098 0.000 0.951 7 K CB 0.524 33.084 32.500 0.100 0.000 1.203 7 K HN 0.479 nan 8.250 nan 0.000 0.446 8 L N 2.205 123.497 121.223 0.114 0.000 2.436 8 L HA 0.598 4.937 4.340 -0.001 0.000 0.265 8 L C 0.627 177.576 176.870 0.130 0.000 1.168 8 L CA -0.243 54.592 54.840 -0.008 0.000 0.815 8 L CB 1.029 43.017 42.059 -0.120 0.000 1.109 8 L HN 0.845 nan 8.230 nan 0.000 0.462 9 G N 1.015 109.818 108.800 0.005 0.000 2.322 9 G HA2 0.270 4.229 3.960 -0.001 0.000 0.289 9 G HA3 0.270 4.229 3.960 -0.001 0.000 0.289 9 G C -1.815 172.882 174.900 -0.339 0.000 1.687 9 G CA -0.800 44.318 45.100 0.029 0.000 0.944 9 G HN 0.310 nan 8.290 nan 0.000 0.718 10 V N 3.386 123.063 119.914 -0.395 0.000 2.334 10 V HA 0.479 4.599 4.120 -0.001 0.000 0.281 10 V C 0.115 175.862 176.094 -0.579 0.000 1.016 10 V CA -0.720 61.356 62.300 -0.373 0.000 0.832 10 V CB 1.300 33.049 31.823 -0.124 0.000 0.999 10 V HN 0.849 nan 8.190 nan 0.000 0.439 11 H N 2.646 121.751 119.070 0.058 0.000 2.528 11 H HA 0.400 4.955 4.556 -0.001 0.000 0.282 11 H C 0.560 175.986 175.328 0.164 0.000 1.097 11 H CA 0.444 56.623 56.048 0.219 0.000 1.121 11 H CB 1.019 30.959 29.762 0.296 0.000 1.590 11 H HN 0.712 nan 8.280 nan 0.000 0.553 12 S N -0.776 114.961 115.700 0.061 0.000 2.636 12 S HA 0.222 4.691 4.470 -0.001 0.000 0.266 12 S C 0.129 174.693 174.600 -0.059 0.000 1.147 12 S CA -0.814 57.389 58.200 0.005 0.000 0.815 12 S CB 2.525 65.742 63.200 0.027 0.000 1.119 12 S HN -0.024 nan 8.310 nan 0.000 0.470 13 E N 0.115 120.250 120.200 -0.109 0.000 2.290 13 E HA 0.288 4.637 4.350 -0.001 0.000 0.197 13 E C 1.852 178.438 176.600 -0.024 0.000 0.948 13 E CA 1.058 57.428 56.400 -0.050 0.000 0.895 13 E CB 0.116 29.755 29.700 -0.101 0.000 0.865 13 E HN 0.712 nan 8.360 nan 0.000 0.486 14 A N 1.398 124.169 122.820 -0.082 0.000 2.030 14 A HA 0.247 4.566 4.320 -0.001 0.000 0.215 14 A C 1.543 179.122 177.584 -0.008 0.000 1.164 14 A CA 0.811 52.831 52.037 -0.028 0.000 0.697 14 A CB -0.454 18.515 19.000 -0.051 0.000 0.827 14 A HN 0.170 nan 8.150 nan 0.000 0.457 15 G N -0.052 108.742 108.800 -0.010 0.000 2.712 15 G HA2 0.307 4.266 3.960 -0.001 0.000 0.258 15 G HA3 0.307 4.266 3.960 -0.001 0.000 0.258 15 G C -0.217 174.685 174.900 0.004 0.000 1.241 15 G CA -0.655 44.448 45.100 0.006 0.000 0.923 15 G HN 0.363 nan 8.290 nan 0.000 0.548 16 K N 0.387 120.789 120.400 0.005 0.000 2.351 16 K HA 0.034 4.354 4.320 -0.001 0.000 0.287 16 K C -0.274 176.316 176.600 -0.016 0.000 1.068 16 K CA -0.415 55.867 56.287 -0.007 0.000 0.998 16 K CB 0.688 33.184 32.500 -0.007 0.000 0.968 16 K HN 0.164 nan 8.250 nan 0.000 0.464 17 L N 4.656 125.861 121.223 -0.031 0.000 2.597 17 L HA -0.036 4.303 4.340 -0.001 0.000 0.271 17 L C 0.920 177.751 176.870 -0.066 0.000 1.157 17 L CA 0.950 55.758 54.840 -0.053 0.000 0.928 17 L CB 0.022 42.043 42.059 -0.063 0.000 1.216 17 L HN 0.512 nan 8.230 nan 0.000 0.481 18 R N 2.949 123.405 120.500 -0.074 0.000 2.279 18 R HA 0.254 4.593 4.340 -0.001 0.000 0.195 18 R C -0.085 176.150 176.300 -0.108 0.000 0.905 18 R CA 0.035 56.087 56.100 -0.080 0.000 1.044 18 R CB 0.535 30.799 30.300 -0.061 0.000 1.056 18 R HN 0.463 nan 8.270 nan 0.000 0.535 19 K N 1.195 121.513 120.400 -0.135 0.000 2.588 19 K HA 0.254 4.573 4.320 -0.001 0.000 0.250 19 K C -1.607 174.889 176.600 -0.174 0.000 0.972 19 K CA -0.475 55.715 56.287 -0.161 0.000 0.821 19 K CB 1.978 34.358 32.500 -0.200 0.000 1.249 19 K HN -0.076 nan 8.250 nan 0.000 0.442 20 V N 0.786 120.616 119.914 -0.140 0.000 2.962 20 V HA 0.657 4.776 4.120 -0.001 0.000 0.313 20 V C -0.574 175.482 176.094 -0.063 0.000 1.099 20 V CA -1.172 61.060 62.300 -0.113 0.000 0.971 20 V CB 1.883 33.635 31.823 -0.117 0.000 1.028 20 V HN 0.920 nan 8.190 nan 0.000 0.430 21 M N 3.917 123.514 119.600 -0.005 0.000 2.404 21 M HA 0.847 5.326 4.480 -0.001 0.000 0.338 21 M C -0.870 175.468 176.300 0.063 0.000 1.150 21 M CA -0.546 54.783 55.300 0.048 0.000 1.016 21 M CB 1.856 34.525 32.600 0.115 0.000 1.672 21 M HN 0.987 nan 8.290 nan 0.000 0.448 22 V N 1.167 121.135 119.914 0.090 0.000 3.156 22 V HA 0.823 4.942 4.120 -0.001 0.000 0.311 22 V C -1.455 174.765 176.094 0.210 0.000 1.208 22 V CA -0.936 61.467 62.300 0.172 0.000 1.063 22 V CB 1.630 33.545 31.823 0.153 0.000 1.098 22 V HN 1.045 nan 8.190 nan 0.000 0.452 23 C N 1.384 120.845 119.300 0.267 0.000 2.620 23 C HA 0.690 5.149 4.460 -0.001 0.000 0.356 23 C C 0.276 175.197 174.990 -0.116 0.000 1.082 23 C CA 0.231 59.332 59.018 0.139 0.000 1.293 23 C CB 0.219 28.001 27.740 0.069 0.000 1.836 23 C HN 1.354 nan 8.230 nan 0.000 0.453 24 S N 5.721 121.239 115.700 -0.303 0.000 2.573 24 S HA 0.436 4.905 4.470 -0.001 0.000 0.277 24 S C -2.341 171.977 174.600 -0.470 0.000 1.346 24 S CA -0.229 57.452 58.200 -0.865 0.000 1.034 24 S CB 0.610 63.567 63.200 -0.405 0.000 0.879 24 S HN 0.703 nan 8.310 nan 0.000 0.528 25 P HA 0.436 nan 4.420 nan 0.000 0.272 25 P C 0.137 177.218 177.300 -0.366 0.000 1.230 25 P CA -0.104 62.583 63.100 -0.689 0.000 0.788 25 P CB 0.857 32.084 31.700 -0.789 0.000 0.949 26 G N 0.155 108.882 108.800 -0.121 0.000 2.827 26 G HA2 0.177 4.137 3.960 -0.001 0.000 0.202 26 G HA3 0.177 4.137 3.960 -0.001 0.000 0.202 26 G C 0.142 175.084 174.900 0.069 0.000 1.185 26 G CA -0.400 44.681 45.100 -0.033 0.000 0.920 26 G HN 0.474 nan 8.290 nan 0.000 0.550 27 L N 1.137 122.377 121.223 0.028 0.000 2.043 27 L HA 0.035 4.374 4.340 -0.001 0.000 0.212 27 L C 3.055 179.932 176.870 0.011 0.000 1.075 27 L CA 3.354 58.194 54.840 -0.001 0.000 0.752 27 L CB -0.884 41.139 42.059 -0.060 0.000 0.891 27 L HN 0.706 nan 8.230 nan 0.000 0.432 28 A N -0.829 122.005 122.820 0.024 0.000 1.884 28 A HA -0.323 3.996 4.320 -0.001 0.000 0.219 28 A C 2.092 179.554 177.584 -0.203 0.000 1.197 28 A CA 2.250 54.220 52.037 -0.110 0.000 0.637 28 A CB -1.293 17.620 19.000 -0.144 0.000 0.827 28 A HN 0.712 nan 8.150 nan 0.000 0.450 29 H N -0.331 118.640 119.070 -0.166 0.000 2.545 29 H HA -0.011 4.544 4.556 -0.002 0.000 0.282 29 H C 1.986 177.244 175.328 -0.118 0.000 1.020 29 H CA 1.352 57.272 56.048 -0.213 0.000 1.243 29 H CB -0.158 29.505 29.762 -0.165 0.000 1.377 29 H HN 0.667 nan 8.280 nan 0.000 0.581 30 Q N -0.040 119.786 119.800 0.042 0.000 2.378 30 Q HA 0.049 4.388 4.340 -0.001 0.000 0.205 30 Q C 1.520 177.540 176.000 0.033 0.000 0.954 30 Q CA 0.431 56.260 55.803 0.044 0.000 0.901 30 Q CB 0.315 29.077 28.738 0.040 0.000 0.981 30 Q HN 0.443 nan 8.270 nan 0.000 0.483 31 R N -0.106 120.393 120.500 -0.001 0.000 2.300 31 R HA 0.165 4.504 4.340 -0.001 0.000 0.199 31 R C 0.138 176.442 176.300 0.007 0.000 0.920 31 R CA -0.121 56.000 56.100 0.035 0.000 1.046 31 R CB 0.235 30.538 30.300 0.005 0.000 0.984 31 R HN 0.138 nan 8.270 nan 0.000 0.493 32 L N 1.903 123.084 121.223 -0.069 0.000 2.490 32 L HA 0.026 4.365 4.340 -0.001 0.000 0.274 32 L C 0.715 177.586 176.870 0.003 0.000 1.201 32 L CA 0.457 55.249 54.840 -0.080 0.000 0.869 32 L CB 0.686 42.656 42.059 -0.149 0.000 1.123 32 L HN 0.181 nan 8.230 nan 0.000 0.484 33 T N -0.504 114.063 114.554 0.022 0.000 2.887 33 T HA 0.444 4.793 4.350 -0.001 0.000 0.292 33 T C -2.355 172.365 174.700 0.034 0.000 1.087 33 T CA -1.738 60.383 62.100 0.035 0.000 1.009 33 T CB 2.031 70.927 68.868 0.045 0.000 1.203 33 T HN 0.185 nan 8.240 nan 0.000 0.518 34 P HA 0.030 nan 4.420 nan 0.000 0.223 34 P C 1.411 178.727 177.300 0.026 0.000 1.151 34 P CA 0.772 63.891 63.100 0.030 0.000 0.787 34 P CB 0.078 31.791 31.700 0.023 0.000 0.788 35 S N -0.886 114.829 115.700 0.026 0.000 2.575 35 S HA 0.023 4.493 4.470 -0.001 0.000 0.215 35 S C 1.393 176.009 174.600 0.028 0.000 0.966 35 S CA 0.318 58.532 58.200 0.023 0.000 0.911 35 S CB -0.900 62.313 63.200 0.021 0.000 0.780 35 S HN 0.108 nan 8.310 nan 0.000 0.514 36 N N 0.749 119.469 118.700 0.034 0.000 2.193 36 N HA 0.020 4.760 4.740 -0.001 0.000 0.210 36 N C 1.701 177.224 175.510 0.021 0.000 1.215 36 N CA 0.619 53.691 53.050 0.036 0.000 0.901 36 N CB -0.929 37.600 38.487 0.070 0.000 1.060 36 N HN 0.507 nan 8.380 nan 0.000 0.508 37 C N 0.139 119.458 119.300 0.030 0.000 2.413 37 C HA -0.020 4.439 4.460 -0.001 0.000 0.277 37 C C 1.743 176.774 174.990 0.068 0.000 1.265 37 C CA 0.867 59.920 59.018 0.060 0.000 1.752 37 C CB -1.073 26.728 27.740 0.102 0.000 1.998 37 C HN 0.316 nan 8.230 nan 0.000 0.489 38 D N 2.275 122.692 120.400 0.029 0.000 2.177 38 D HA -0.261 4.378 4.640 -0.001 0.000 0.189 38 D C 2.125 178.392 176.300 -0.055 0.000 1.002 38 D CA 2.234 56.228 54.000 -0.009 0.000 0.845 38 D CB -0.635 40.151 40.800 -0.024 0.000 0.960 38 D HN 0.890 nan 8.370 nan 0.000 0.447 39 E N 0.204 120.366 120.200 -0.064 0.000 2.511 39 E HA -0.085 4.264 4.350 -0.001 0.000 0.196 39 E C 1.022 177.571 176.600 -0.084 0.000 1.066 39 E CA 0.305 56.633 56.400 -0.119 0.000 0.871 39 E CB 0.059 29.706 29.700 -0.089 0.000 0.863 39 E HN 0.186 nan 8.360 nan 0.000 0.520 40 L N 1.019 122.235 121.223 -0.011 0.000 2.611 40 L HA 0.250 4.589 4.340 -0.001 0.000 0.229 40 L C 0.825 177.805 176.870 0.183 0.000 1.137 40 L CA 0.256 55.117 54.840 0.034 0.000 0.901 40 L CB -0.766 41.272 42.059 -0.035 0.000 1.098 40 L HN 0.314 nan 8.230 nan 0.000 0.456 41 L N -2.367 118.914 121.223 0.097 0.000 4.351 41 L HA -0.283 4.056 4.340 -0.001 0.000 0.410 41 L C -0.072 176.912 176.870 0.190 0.000 1.150 41 L CA 0.396 55.293 54.840 0.095 0.000 0.961 41 L CB -2.315 39.803 42.059 0.100 0.000 2.130 41 L HN 0.038 nan 8.230 nan 0.000 0.787 42 F N -0.131 119.830 119.950 0.017 0.000 2.470 42 F HA 0.291 4.817 4.527 -0.001 0.000 0.329 42 F C 1.610 177.430 175.800 0.033 0.000 1.072 42 F CA -0.585 57.452 58.000 0.061 0.000 0.989 42 F CB 1.152 40.198 39.000 0.077 0.000 1.193 42 F HN -0.154 nan 8.300 nan 0.000 0.481 43 D N 0.359 120.827 120.400 0.113 0.000 2.277 43 D HA -0.038 4.601 4.640 -0.001 0.000 0.208 43 D C 0.112 176.477 176.300 0.108 0.000 0.962 43 D CA 1.445 55.488 54.000 0.073 0.000 0.865 43 D CB 0.244 41.060 40.800 0.026 0.000 0.939 43 D HN 0.414 nan 8.370 nan 0.000 0.510 44 D N -1.836 118.674 120.400 0.183 0.000 2.738 44 D HA 0.070 4.709 4.640 -0.001 0.000 0.308 44 D C -0.904 175.523 176.300 0.211 0.000 1.311 44 D CA -0.578 53.515 54.000 0.154 0.000 0.799 44 D CB 1.241 42.105 40.800 0.106 0.000 1.332 44 D HN -0.330 nan 8.370 nan 0.000 0.441 45 V N 1.275 121.274 119.914 0.141 0.000 2.963 45 V HA 0.296 4.415 4.120 -0.001 0.000 0.306 45 V C 0.604 176.808 176.094 0.183 0.000 1.077 45 V CA 0.057 62.435 62.300 0.129 0.000 1.124 45 V CB 0.654 32.525 31.823 0.081 0.000 0.987 45 V HN 0.409 nan 8.190 nan 0.000 0.487 46 I N 0.350 121.046 120.570 0.209 0.000 2.646 46 I HA 0.466 4.635 4.170 -0.001 0.000 0.299 46 I C -0.870 175.412 176.117 0.275 0.000 1.036 46 I CA -0.928 60.524 61.300 0.254 0.000 1.074 46 I CB 1.723 39.916 38.000 0.322 0.000 1.258 46 I HN 0.690 nan 8.210 nan 0.000 0.430 47 W N 6.696 128.033 121.300 0.061 0.000 2.598 47 W HA 0.325 4.985 4.660 -0.001 0.000 0.396 47 W C 0.489 177.023 176.519 0.025 0.000 1.142 47 W CA -0.786 56.581 57.345 0.037 0.000 1.568 47 W CB -0.217 29.261 29.460 0.029 0.000 1.637 47 W HN 0.514 nan 8.180 nan 0.000 0.417 48 V N 4.987 125.038 119.914 0.228 0.000 2.250 48 V HA -0.443 3.676 4.120 -0.001 0.000 0.250 48 V C 2.277 178.305 176.094 -0.110 0.000 1.060 48 V CA 2.515 64.837 62.300 0.037 0.000 1.030 48 V CB -0.801 31.054 31.823 0.053 0.000 0.643 48 V HN 0.486 nan 8.190 nan 0.000 0.445 49 N N -0.273 118.346 118.700 -0.134 0.000 2.104 49 N HA -0.202 4.537 4.740 -0.001 0.000 0.190 49 N C 1.874 177.105 175.510 -0.466 0.000 1.024 49 N CA 1.583 54.483 53.050 -0.251 0.000 0.853 49 N CB -0.487 37.906 38.487 -0.156 0.000 1.008 49 N HN 0.507 nan 8.380 nan 0.000 0.424 50 Q N 0.827 120.075 119.800 -0.919 0.000 2.050 50 Q HA 0.064 4.403 4.340 -0.001 0.000 0.202 50 Q C 1.884 177.673 176.000 -0.352 0.000 0.980 50 Q CA 1.911 57.204 55.803 -0.851 0.000 0.840 50 Q CB -0.830 27.209 28.738 -1.166 0.000 0.898 50 Q HN 0.348 nan 8.270 nan 0.000 0.424 51 A N 0.630 123.314 122.820 -0.227 0.000 1.948 51 A HA -0.267 4.052 4.320 -0.001 0.000 0.220 51 A C 2.045 179.581 177.584 -0.080 0.000 1.177 51 A CA 1.969 53.948 52.037 -0.095 0.000 0.636 51 A CB -0.533 18.426 19.000 -0.067 0.000 0.815 51 A HN 0.408 nan 8.150 nan 0.000 0.449 52 K N -0.803 119.518 120.400 -0.133 0.000 2.057 52 K HA -0.116 4.203 4.320 -0.001 0.000 0.206 52 K C 2.316 178.924 176.600 0.012 0.000 1.050 52 K CA 1.411 57.644 56.287 -0.090 0.000 0.935 52 K CB -0.202 32.209 32.500 -0.147 0.000 0.715 52 K HN 0.473 nan 8.250 nan 0.000 0.439 53 R N 0.848 121.323 120.500 -0.041 0.000 2.096 53 R HA -0.117 4.222 4.340 -0.001 0.000 0.235 53 R C 1.767 178.132 176.300 0.107 0.000 1.127 53 R CA 1.400 57.522 56.100 0.036 0.000 0.968 53 R CB -0.277 29.988 30.300 -0.059 0.000 0.861 53 R HN 0.215 nan 8.270 nan 0.000 0.440 54 D N -0.268 120.165 120.400 0.056 0.000 2.117 54 D HA -0.167 4.472 4.640 -0.001 0.000 0.197 54 D C 1.822 178.234 176.300 0.187 0.000 0.987 54 D CA 1.111 55.166 54.000 0.092 0.000 0.829 54 D CB -0.385 40.449 40.800 0.056 0.000 0.961 54 D HN 0.348 nan 8.370 nan 0.000 0.460 55 H N -0.406 118.729 119.070 0.107 0.000 2.357 55 H HA -0.116 4.439 4.556 -0.001 0.000 0.301 55 H C 2.093 177.558 175.328 0.229 0.000 1.082 55 H CA 0.986 57.143 56.048 0.181 0.000 1.342 55 H CB -0.385 29.445 29.762 0.115 0.000 1.389 55 H HN 0.147 nan 8.280 nan 0.000 0.511 56 F N 1.317 121.366 119.950 0.165 0.000 2.161 56 F HA -0.245 4.281 4.527 -0.001 0.000 0.300 56 F C 2.403 178.223 175.800 0.032 0.000 1.089 56 F CA 1.766 59.808 58.000 0.069 0.000 1.282 56 F CB -0.105 38.916 39.000 0.034 0.000 1.010 56 F HN 0.240 nan 8.300 nan 0.000 0.485 57 D N -0.200 120.190 120.400 -0.016 0.000 2.104 57 D HA -0.289 4.350 4.640 -0.001 0.000 0.194 57 D C 2.079 178.341 176.300 -0.064 0.000 0.994 57 D CA 1.566 55.513 54.000 -0.088 0.000 0.830 57 D CB -0.450 40.368 40.800 0.029 0.000 0.959 57 D HN 0.293 nan 8.370 nan 0.000 0.452 58 F N 0.581 120.437 119.950 -0.156 0.000 2.095 58 F HA -0.142 4.385 4.527 -0.002 0.000 0.298 58 F C 2.111 177.772 175.800 -0.231 0.000 1.104 58 F CA 1.022 58.920 58.000 -0.171 0.000 1.232 58 F CB -0.786 38.105 39.000 -0.182 0.000 0.987 58 F HN -0.072 nan 8.300 nan 0.000 0.475 59 V N -0.063 119.646 119.914 -0.342 0.000 2.261 59 V HA -0.314 3.805 4.120 -0.001 0.000 0.246 59 V C 2.376 178.227 176.094 -0.405 0.000 1.047 59 V CA 2.479 64.515 62.300 -0.440 0.000 1.015 59 V CB -1.086 30.597 31.823 -0.234 0.000 0.642 59 V HN 0.422 nan 8.190 nan 0.000 0.446 60 T N -0.480 113.768 114.554 -0.509 0.000 2.746 60 T HA -0.218 4.131 4.350 -0.001 0.000 0.267 60 T C 1.902 176.429 174.700 -0.288 0.000 1.039 60 T CA 1.477 63.292 62.100 -0.475 0.000 1.142 60 T CB -0.238 68.247 68.868 -0.638 0.000 0.866 60 T HN 0.448 nan 8.240 nan 0.000 0.444 61 K N 0.558 120.815 120.400 -0.239 0.000 2.147 61 K HA 0.052 4.371 4.320 -0.001 0.000 0.205 61 K C 2.297 178.795 176.600 -0.170 0.000 1.049 61 K CA 1.150 57.345 56.287 -0.155 0.000 0.936 61 K CB -0.185 32.268 32.500 -0.078 0.000 0.722 61 K HN 0.364 nan 8.250 nan 0.000 0.446 62 M N -0.299 119.148 119.600 -0.254 0.000 2.236 62 M HA -0.084 4.395 4.480 -0.001 0.000 0.266 62 M C 2.068 178.255 176.300 -0.189 0.000 1.070 62 M CA 1.332 56.485 55.300 -0.245 0.000 1.137 62 M CB -0.037 32.337 32.600 -0.376 0.000 1.378 62 M HN 0.047 nan 8.290 nan 0.000 0.426 63 R N 0.022 120.406 120.500 -0.193 0.000 2.075 63 R HA -0.116 4.223 4.340 -0.001 0.000 0.232 63 R C 1.865 178.098 176.300 -0.111 0.000 1.126 63 R CA 0.943 56.957 56.100 -0.143 0.000 0.963 63 R CB -0.154 30.063 30.300 -0.138 0.000 0.858 63 R HN 0.118 nan 8.270 nan 0.000 0.435 64 E N 0.482 120.612 120.200 -0.117 0.000 2.396 64 E HA -0.129 4.220 4.350 -0.001 0.000 0.200 64 E C 0.745 177.301 176.600 -0.073 0.000 1.023 64 E CA 1.024 57.371 56.400 -0.087 0.000 0.857 64 E CB 0.051 29.698 29.700 -0.089 0.000 0.775 64 E HN 0.169 nan 8.360 nan 0.000 0.525 65 R N -1.645 118.806 120.500 -0.082 0.000 2.507 65 R HA 0.242 4.582 4.340 -0.001 0.000 0.298 65 R C 0.931 177.192 176.300 -0.065 0.000 0.999 65 R CA 0.463 56.522 56.100 -0.068 0.000 1.082 65 R CB 0.658 30.918 30.300 -0.068 0.000 1.246 65 R HN 0.188 nan 8.270 nan 0.000 0.553 66 G N 1.360 110.119 108.800 -0.068 0.000 2.253 66 G HA2 -0.287 3.672 3.960 -0.001 0.000 0.251 66 G HA3 -0.287 3.672 3.960 -0.001 0.000 0.251 66 G C 0.338 175.196 174.900 -0.071 0.000 0.998 66 G CA -0.207 44.856 45.100 -0.061 0.000 0.621 66 G HN 0.245 nan 8.290 nan 0.000 0.524 67 I N 1.746 122.263 120.570 -0.088 0.000 2.692 67 I HA 0.257 4.426 4.170 -0.001 0.000 0.284 67 I C 0.474 176.529 176.117 -0.104 0.000 1.159 67 I CA -0.181 61.059 61.300 -0.100 0.000 1.423 67 I CB 0.567 38.492 38.000 -0.124 0.000 1.380 67 I HN 0.108 nan 8.210 nan 0.000 0.580 68 D N 6.161 126.500 120.400 -0.101 0.000 2.325 68 D HA 0.316 4.955 4.640 -0.001 0.000 0.251 68 D C -0.899 175.336 176.300 -0.108 0.000 1.196 68 D CA -0.077 53.865 54.000 -0.096 0.000 0.866 68 D CB 0.925 41.667 40.800 -0.097 0.000 1.101 68 D HN 0.138 nan 8.370 nan 0.000 0.476 69 V N 5.217 125.071 119.914 -0.100 0.000 2.448 69 V HA 0.374 4.493 4.120 -0.001 0.000 0.295 69 V C 0.053 176.116 176.094 -0.052 0.000 1.025 69 V CA -0.859 61.379 62.300 -0.102 0.000 0.859 69 V CB 1.360 33.093 31.823 -0.150 0.000 0.988 69 V HN 0.438 nan 8.190 nan 0.000 0.431 70 L N 3.399 124.603 121.223 -0.033 0.000 2.313 70 L HA 0.626 4.965 4.340 -0.001 0.000 0.283 70 L C -0.086 176.812 176.870 0.047 0.000 1.013 70 L CA -0.649 54.193 54.840 0.003 0.000 0.816 70 L CB 1.801 43.857 42.059 -0.005 0.000 1.236 70 L HN 0.629 nan 8.230 nan 0.000 0.419 71 E N 3.058 123.302 120.200 0.073 0.000 2.229 71 E HA 0.110 4.459 4.350 -0.001 0.000 0.283 71 E C 0.702 177.368 176.600 0.110 0.000 1.030 71 E CA -0.158 56.316 56.400 0.123 0.000 0.836 71 E CB 1.400 31.182 29.700 0.136 0.000 1.068 71 E HN 0.621 nan 8.360 nan 0.000 0.401 72 M N 4.289 123.956 119.600 0.112 0.000 2.149 72 M HA -0.235 4.244 4.480 -0.001 0.000 0.261 72 M C 0.762 177.077 176.300 0.025 0.000 1.064 72 M CA 1.832 57.155 55.300 0.038 0.000 1.102 72 M CB -0.157 32.436 32.600 -0.012 0.000 1.369 72 M HN 0.805 nan 8.290 nan 0.000 0.408 73 H N 0.324 119.402 119.070 0.013 0.000 2.321 73 H HA -0.098 4.457 4.556 -0.002 0.000 0.300 73 H C 1.897 177.239 175.328 0.022 0.000 1.087 73 H CA 2.097 58.150 56.048 0.007 0.000 1.319 73 H CB -0.328 29.427 29.762 -0.012 0.000 1.379 73 H HN 0.469 nan 8.280 nan 0.000 0.501 74 N N 0.395 119.191 118.700 0.160 0.000 2.104 74 N HA -0.137 4.602 4.740 -0.001 0.000 0.190 74 N C 1.994 177.573 175.510 0.114 0.000 1.024 74 N CA 0.948 54.066 53.050 0.114 0.000 0.853 74 N CB -0.400 38.144 38.487 0.094 0.000 1.008 74 N HN 0.303 nan 8.380 nan 0.000 0.424 75 L N 0.757 122.026 121.223 0.077 0.000 2.046 75 L HA -0.109 4.231 4.340 -0.001 0.000 0.208 75 L C 2.465 179.407 176.870 0.120 0.000 1.077 75 L CA 0.714 55.581 54.840 0.044 0.000 0.747 75 L CB -0.398 41.621 42.059 -0.067 0.000 0.896 75 L HN 0.179 nan 8.230 nan 0.000 0.432 76 L N -0.617 120.646 121.223 0.066 0.000 1.989 76 L HA -0.262 4.077 4.340 -0.001 0.000 0.211 76 L C 2.634 179.556 176.870 0.088 0.000 1.071 76 L CA 1.940 56.816 54.840 0.059 0.000 0.749 76 L CB -0.468 41.588 42.059 -0.005 0.000 0.890 76 L HN 0.334 nan 8.230 nan 0.000 0.431 77 T N -0.509 114.098 114.554 0.088 0.000 2.665 77 T HA -0.269 4.080 4.350 -0.001 0.000 0.268 77 T C 1.622 176.374 174.700 0.087 0.000 1.035 77 T CA 1.897 64.044 62.100 0.079 0.000 1.151 77 T CB -0.269 68.645 68.868 0.077 0.000 0.862 77 T HN 0.446 nan 8.240 nan 0.000 0.438 78 E N 0.259 120.540 120.200 0.134 0.000 2.106 78 E HA -0.090 4.260 4.350 -0.001 0.000 0.192 78 E C 2.466 179.141 176.600 0.125 0.000 0.984 78 E CA 1.272 57.752 56.400 0.133 0.000 0.806 78 E CB -0.213 29.610 29.700 0.205 0.000 0.750 78 E HN 0.411 nan 8.360 nan 0.000 0.458 79 T N 1.374 116.043 114.554 0.190 0.000 2.777 79 T HA -0.099 4.250 4.350 -0.001 0.000 0.266 79 T C 1.955 176.689 174.700 0.057 0.000 1.040 79 T CA 0.722 62.919 62.100 0.162 0.000 1.141 79 T CB -0.156 68.835 68.868 0.207 0.000 0.868 79 T HN 0.100 nan 8.240 nan 0.000 0.444 80 I N 1.161 121.760 120.570 0.048 0.000 2.335 80 I HA -0.244 3.925 4.170 -0.001 0.000 0.251 80 I C 2.667 178.777 176.117 -0.011 0.000 1.129 80 I CA 1.349 62.655 61.300 0.009 0.000 1.402 80 I CB -0.321 37.689 38.000 0.017 0.000 1.069 80 I HN 0.331 nan 8.210 nan 0.000 0.424 81 Q N 0.006 119.807 119.800 0.002 0.000 2.226 81 Q HA -0.142 4.197 4.340 -0.001 0.000 0.204 81 Q C 0.949 176.936 176.000 -0.022 0.000 0.975 81 Q CA 0.488 56.286 55.803 -0.008 0.000 0.866 81 Q CB -0.213 28.525 28.738 0.000 0.000 0.915 81 Q HN 0.359 nan 8.270 nan 0.000 0.440 82 N N 1.062 119.744 118.700 -0.030 0.000 2.399 82 N HA 0.017 4.756 4.740 -0.001 0.000 0.259 82 N C -2.146 173.314 175.510 -0.083 0.000 1.160 82 N CA -1.585 51.437 53.050 -0.047 0.000 0.946 82 N CB 1.221 39.680 38.487 -0.047 0.000 1.156 82 N HN -0.131 nan 8.380 nan 0.000 0.489 83 P HA -0.206 nan 4.420 nan 0.000 0.216 83 P C 1.078 178.323 177.300 -0.091 0.000 1.157 83 P CA 1.297 64.362 63.100 -0.059 0.000 0.880 83 P CB 0.349 32.030 31.700 -0.032 0.000 0.791 84 E N -0.642 119.492 120.200 -0.110 0.000 2.033 84 E HA -0.271 4.078 4.350 -0.001 0.000 0.199 84 E C 1.996 178.377 176.600 -0.364 0.000 1.011 84 E CA 1.554 57.866 56.400 -0.145 0.000 0.815 84 E CB -0.594 29.053 29.700 -0.087 0.000 0.755 84 E HN 0.078 nan 8.360 nan 0.000 0.451 85 A N 1.718 124.104 122.820 -0.723 0.000 1.873 85 A HA -0.221 4.098 4.320 -0.001 0.000 0.218 85 A C 2.291 179.684 177.584 -0.318 0.000 1.193 85 A CA 1.473 52.864 52.037 -1.078 0.000 0.629 85 A CB -0.965 17.551 19.000 -0.806 0.000 0.826 85 A HN 0.442 nan 8.150 nan 0.000 0.447 86 L N -0.375 120.742 121.223 -0.177 0.000 1.978 86 L HA -0.271 4.068 4.340 -0.001 0.000 0.218 86 L C 2.672 179.527 176.870 -0.025 0.000 1.075 86 L CA 2.665 57.467 54.840 -0.062 0.000 0.767 86 L CB -0.468 41.558 42.059 -0.055 0.000 0.890 86 L HN 0.579 nan 8.230 nan 0.000 0.434 87 K N -1.041 119.340 120.400 -0.031 0.000 2.209 87 K HA -0.276 4.043 4.320 -0.001 0.000 0.204 87 K C 1.996 178.627 176.600 0.053 0.000 1.048 87 K CA 1.764 58.053 56.287 0.003 0.000 0.940 87 K CB -0.400 32.105 32.500 0.008 0.000 0.729 87 K HN 0.468 nan 8.250 nan 0.000 0.451 88 W N 1.288 122.514 121.300 -0.124 0.000 2.425 88 W HA -0.073 4.586 4.660 -0.001 0.000 0.277 88 W C 1.366 177.891 176.519 0.010 0.000 1.231 88 W CA 1.067 58.399 57.345 -0.023 0.000 1.248 88 W CB 0.072 29.548 29.460 0.027 0.000 1.117 88 W HN -0.012 nan 8.180 nan 0.000 0.568 89 I N -0.297 120.341 120.570 0.114 0.000 2.296 89 I HA -0.273 3.897 4.170 -0.001 0.000 0.242 89 I C 2.355 178.422 176.117 -0.083 0.000 1.087 89 I CA 0.998 62.301 61.300 0.004 0.000 1.393 89 I CB -0.800 37.260 38.000 0.100 0.000 1.093 89 I HN -0.116 nan 8.210 nan 0.000 0.421 90 L N 0.477 121.675 121.223 -0.041 0.000 2.042 90 L HA -0.253 4.086 4.340 -0.001 0.000 0.210 90 L C 2.184 179.013 176.870 -0.068 0.000 1.076 90 L CA 1.295 56.111 54.840 -0.041 0.000 0.749 90 L CB -0.818 41.228 42.059 -0.021 0.000 0.893 90 L HN 0.279 nan 8.230 nan 0.000 0.432 91 D N 0.098 120.445 120.400 -0.089 0.000 2.158 91 D HA -0.188 4.451 4.640 -0.001 0.000 0.197 91 D C 2.369 178.587 176.300 -0.137 0.000 0.995 91 D CA 1.352 55.292 54.000 -0.101 0.000 0.846 91 D CB -0.059 40.675 40.800 -0.110 0.000 0.941 91 D HN 0.303 nan 8.370 nan 0.000 0.456 92 R N -0.128 120.245 120.500 -0.213 0.000 2.140 92 R HA 0.087 4.426 4.340 -0.001 0.000 0.213 92 R C 2.182 178.399 176.300 -0.138 0.000 1.059 92 R CA 0.563 56.527 56.100 -0.226 0.000 1.000 92 R CB 0.143 30.204 30.300 -0.398 0.000 0.910 92 R HN 0.038 nan 8.270 nan 0.000 0.455 93 K N 0.517 120.854 120.400 -0.107 0.000 2.262 93 K HA 0.120 4.440 4.320 -0.001 0.000 0.200 93 K C 0.048 176.632 176.600 -0.026 0.000 1.049 93 K CA 0.504 56.759 56.287 -0.054 0.000 0.979 93 K CB 0.516 32.996 32.500 -0.034 0.000 0.773 93 K HN 0.027 nan 8.250 nan 0.000 0.474 94 I N 2.651 123.204 120.570 -0.028 0.000 2.371 94 I HA 0.115 4.284 4.170 -0.001 0.000 0.282 94 I C -0.428 175.680 176.117 -0.015 0.000 1.031 94 I CA -0.558 60.738 61.300 -0.007 0.000 1.180 94 I CB 1.470 39.473 38.000 0.005 0.000 1.336 94 I HN 0.105 nan 8.210 nan 0.000 0.467 95 T N 1.436 115.983 114.554 -0.011 0.000 2.841 95 T HA 0.551 4.900 4.350 -0.001 0.000 0.296 95 T C 0.846 175.544 174.700 -0.004 0.000 1.166 95 T CA -0.305 61.787 62.100 -0.014 0.000 1.007 95 T CB 1.986 70.839 68.868 -0.025 0.000 1.253 95 T HN 0.369 nan 8.240 nan 0.000 0.511 96 A N 0.375 123.193 122.820 -0.004 0.000 2.024 96 A HA -0.024 4.295 4.320 -0.001 0.000 0.220 96 A C 1.752 179.337 177.584 0.003 0.000 1.164 96 A CA 1.703 53.740 52.037 0.001 0.000 0.643 96 A CB -0.923 18.076 19.000 -0.001 0.000 0.806 96 A HN 0.858 nan 8.150 nan 0.000 0.451 97 D N -0.596 119.803 120.400 -0.003 0.000 2.289 97 D HA -0.048 4.591 4.640 -0.001 0.000 0.207 97 D C 2.265 178.567 176.300 0.003 0.000 0.966 97 D CA 1.427 55.425 54.000 -0.002 0.000 0.868 97 D CB 0.077 40.872 40.800 -0.009 0.000 0.943 97 D HN 0.624 nan 8.370 nan 0.000 0.514 98 S N -0.824 114.880 115.700 0.006 0.000 2.460 98 S HA 0.030 4.499 4.470 -0.001 0.000 0.226 98 S C 1.902 176.519 174.600 0.028 0.000 1.057 98 S CA 0.096 58.304 58.200 0.015 0.000 0.948 98 S CB 0.062 63.268 63.200 0.010 0.000 0.822 98 S HN 0.034 nan 8.310 nan 0.000 0.512 99 V N 1.177 121.107 119.914 0.026 0.000 3.263 99 V HA 0.492 4.611 4.120 -0.001 0.000 0.248 99 V C 1.142 177.256 176.094 0.033 0.000 1.145 99 V CA 0.659 62.980 62.300 0.035 0.000 1.107 99 V CB -0.410 31.433 31.823 0.034 0.000 0.797 99 V HN 0.915 nan 8.190 nan 0.000 0.467 100 G N 0.110 108.926 108.800 0.026 0.000 2.784 100 G HA2 -0.089 3.870 3.960 -0.001 0.000 0.686 100 G HA3 -0.089 3.870 3.960 -0.001 0.000 0.686 100 G C -0.187 174.725 174.900 0.019 0.000 1.156 100 G CA -0.384 44.732 45.100 0.027 0.000 0.757 100 G HN 0.062 nan 8.290 nan 0.000 0.642 101 L N 2.020 123.253 121.223 0.016 0.000 2.043 101 L HA 0.059 4.398 4.340 -0.001 0.000 0.212 101 L C 3.134 180.009 176.870 0.008 0.000 1.075 101 L CA 3.042 57.888 54.840 0.010 0.000 0.752 101 L CB -1.296 40.768 42.059 0.009 0.000 0.891 101 L HN 1.036 nan 8.230 nan 0.000 0.432 102 G N -0.724 108.082 108.800 0.010 0.000 2.448 102 G HA2 -0.096 3.863 3.960 -0.001 0.000 0.219 102 G HA3 -0.096 3.863 3.960 -0.001 0.000 0.219 102 G C 1.475 176.372 174.900 -0.005 0.000 1.127 102 G CA 0.742 45.842 45.100 0.001 0.000 0.766 102 G HN 0.420 nan 8.290 nan 0.000 0.552 103 L N 0.817 122.040 121.223 0.000 0.000 2.766 103 L HA 0.153 4.492 4.340 -0.001 0.000 0.242 103 L C 2.749 179.624 176.870 0.009 0.000 1.136 103 L CA 0.738 55.575 54.840 -0.004 0.000 0.933 103 L CB 0.308 42.362 42.059 -0.008 0.000 1.241 103 L HN 0.215 nan 8.230 nan 0.000 0.522 104 T N -3.329 111.232 114.554 0.012 0.000 2.720 104 T HA -0.237 4.112 4.350 -0.001 0.000 0.268 104 T C 2.082 176.794 174.700 0.021 0.000 1.037 104 T CA 1.765 63.875 62.100 0.017 0.000 1.144 104 T CB -0.362 68.512 68.868 0.010 0.000 0.864 104 T HN 0.262 nan 8.240 nan 0.000 0.444 105 S N 1.639 117.348 115.700 0.016 0.000 2.345 105 S HA -0.170 4.299 4.470 -0.001 0.000 0.220 105 S C 2.086 176.705 174.600 0.032 0.000 1.031 105 S CA 1.484 59.696 58.200 0.019 0.000 0.996 105 S CB -0.544 62.663 63.200 0.012 0.000 0.882 105 S HN 0.727 nan 8.310 nan 0.000 0.445 106 E N 1.072 121.288 120.200 0.026 0.000 2.038 106 E HA -0.153 4.196 4.350 -0.001 0.000 0.195 106 E C 2.222 178.873 176.600 0.086 0.000 1.000 106 E CA 1.426 57.847 56.400 0.036 0.000 0.803 106 E CB -0.459 29.238 29.700 -0.005 0.000 0.750 106 E HN 0.439 nan 8.360 nan 0.000 0.448 107 L N 0.788 122.056 121.223 0.076 0.000 2.013 107 L HA -0.265 4.075 4.340 -0.001 0.000 0.212 107 L C 2.826 179.800 176.870 0.173 0.000 1.073 107 L CA 1.617 56.541 54.840 0.141 0.000 0.753 107 L CB -0.215 41.901 42.059 0.095 0.000 0.890 107 L HN 0.113 nan 8.230 nan 0.000 0.432 108 R N -0.771 119.785 120.500 0.094 0.000 2.073 108 R HA -0.159 4.180 4.340 -0.001 0.000 0.234 108 R C 2.375 178.708 176.300 0.055 0.000 1.134 108 R CA 1.930 58.065 56.100 0.059 0.000 0.952 108 R CB -0.144 30.174 30.300 0.030 0.000 0.850 108 R HN 0.263 nan 8.270 nan 0.000 0.433 109 S N 0.049 115.792 115.700 0.071 0.000 2.359 109 S HA -0.205 4.264 4.470 -0.001 0.000 0.224 109 S C 1.239 175.893 174.600 0.090 0.000 1.035 109 S CA 1.400 59.638 58.200 0.063 0.000 1.018 109 S CB -0.560 62.680 63.200 0.067 0.000 0.876 109 S HN 0.559 nan 8.310 nan 0.000 0.448 110 W N 2.399 123.671 121.300 -0.046 0.000 2.317 110 W HA -0.163 4.496 4.660 -0.001 0.000 0.318 110 W C 1.750 178.226 176.519 -0.072 0.000 1.227 110 W CA 1.281 58.588 57.345 -0.063 0.000 1.269 110 W CB -0.820 28.587 29.460 -0.087 0.000 1.155 110 W HN 0.207 nan 8.180 nan 0.000 0.484 111 L N 0.431 121.521 121.223 -0.222 0.000 1.970 111 L HA -0.272 4.067 4.340 -0.001 0.000 0.212 111 L C 2.438 179.111 176.870 -0.328 0.000 1.071 111 L CA 2.149 56.713 54.840 -0.460 0.000 0.751 111 L CB -1.123 40.831 42.059 -0.174 0.000 0.889 111 L HN 0.017 nan 8.230 nan 0.000 0.432 112 E N -0.535 119.568 120.200 -0.160 0.000 2.393 112 E HA -0.207 4.142 4.350 -0.001 0.000 0.201 112 E C 2.005 178.534 176.600 -0.118 0.000 1.025 112 E CA 1.215 57.549 56.400 -0.109 0.000 0.856 112 E CB -0.106 29.562 29.700 -0.054 0.000 0.771 112 E HN 0.512 nan 8.360 nan 0.000 0.526 113 S N -0.214 115.383 115.700 -0.172 0.000 2.535 113 S HA 0.084 4.553 4.470 -0.001 0.000 0.214 113 S C 0.765 175.259 174.600 -0.177 0.000 0.980 113 S CA -0.363 57.753 58.200 -0.140 0.000 0.907 113 S CB 0.106 63.246 63.200 -0.100 0.000 0.790 113 S HN 0.018 nan 8.310 nan 0.000 0.510 114 L N 1.921 122.983 121.223 -0.268 0.000 2.421 114 L HA 0.470 4.809 4.340 -0.001 0.000 0.263 114 L C 0.349 177.149 176.870 -0.116 0.000 1.122 114 L CA -0.926 53.778 54.840 -0.227 0.000 0.804 114 L CB 0.449 42.296 42.059 -0.354 0.000 1.150 114 L HN 0.155 nan 8.230 nan 0.000 0.457 115 E N 1.836 121.996 120.200 -0.066 0.000 2.376 115 E HA 0.048 4.397 4.350 -0.001 0.000 0.266 115 E C -1.639 174.946 176.600 -0.025 0.000 1.009 115 E CA -1.555 54.825 56.400 -0.034 0.000 0.902 115 E CB 0.810 30.501 29.700 -0.014 0.000 0.972 115 E HN 0.318 nan 8.360 nan 0.000 0.439 116 P HA -0.286 nan 4.420 nan 0.000 0.219 116 P C 1.360 178.668 177.300 0.013 0.000 1.159 116 P CA 1.841 64.939 63.100 -0.004 0.000 0.944 116 P CB 0.138 31.840 31.700 0.004 0.000 0.792 117 R N 0.324 120.834 120.500 0.017 0.000 2.133 117 R HA -0.224 4.115 4.340 -0.001 0.000 0.245 117 R C 2.145 178.460 176.300 0.024 0.000 1.137 117 R CA 2.305 58.420 56.100 0.025 0.000 0.947 117 R CB -1.299 29.007 30.300 0.010 0.000 0.865 117 R HN -0.022 nan 8.270 nan 0.000 0.437 118 K N 0.004 120.413 120.400 0.015 0.000 2.057 118 K HA -0.031 4.288 4.320 -0.001 0.000 0.206 118 K C 2.100 178.758 176.600 0.097 0.000 1.050 118 K CA 1.541 57.842 56.287 0.023 0.000 0.935 118 K CB -0.519 32.014 32.500 0.054 0.000 0.715 118 K HN 0.316 nan 8.250 nan 0.000 0.439 119 L N -0.202 121.064 121.223 0.072 0.000 2.131 119 L HA -0.142 4.197 4.340 -0.001 0.000 0.210 119 L C 2.056 178.981 176.870 0.093 0.000 1.092 119 L CA 1.401 56.285 54.840 0.074 0.000 0.759 119 L CB -0.349 41.691 42.059 -0.033 0.000 0.903 119 L HN 0.327 nan 8.230 nan 0.000 0.435 120 A N -0.457 122.401 122.820 0.064 0.000 1.873 120 A HA -0.226 4.093 4.320 -0.001 0.000 0.215 120 A C 2.040 179.664 177.584 0.067 0.000 1.186 120 A CA 1.562 53.633 52.037 0.055 0.000 0.616 120 A CB -0.488 18.548 19.000 0.060 0.000 0.823 120 A HN 0.507 nan 8.150 nan 0.000 0.442 121 E N -1.360 118.886 120.200 0.078 0.000 2.130 121 E HA -0.232 4.117 4.350 -0.001 0.000 0.196 121 E C 1.665 178.243 176.600 -0.037 0.000 0.998 121 E CA 1.603 58.028 56.400 0.041 0.000 0.806 121 E CB -0.294 29.346 29.700 -0.101 0.000 0.738 121 E HN 0.801 nan 8.360 nan 0.000 0.459 122 Y N 0.149 120.479 120.300 0.051 0.000 2.395 122 Y HA -0.049 4.500 4.550 -0.002 0.000 0.293 122 Y C 1.958 177.884 175.900 0.044 0.000 1.123 122 Y CA 0.626 58.766 58.100 0.066 0.000 1.227 122 Y CB 0.033 38.536 38.460 0.072 0.000 1.012 122 Y HN 0.016 nan 8.280 nan 0.000 0.552 123 L N -0.941 120.379 121.223 0.161 0.000 2.217 123 L HA -0.157 4.182 4.340 -0.001 0.000 0.211 123 L C 1.743 178.629 176.870 0.028 0.000 1.107 123 L CA 1.203 56.093 54.840 0.083 0.000 0.783 123 L CB -0.246 41.842 42.059 0.048 0.000 0.919 123 L HN 0.265 nan 8.230 nan 0.000 0.442 124 I N -1.271 119.296 120.570 -0.005 0.000 3.081 124 I HA 0.014 4.183 4.170 -0.001 0.000 0.274 124 I C 2.248 178.350 176.117 -0.024 0.000 1.178 124 I CA 0.750 62.017 61.300 -0.056 0.000 1.460 124 I CB -0.143 37.743 38.000 -0.189 0.000 1.137 124 I HN 0.141 nan 8.210 nan 0.000 0.443 125 G N 0.497 109.303 108.800 0.010 0.000 2.939 125 G HA2 0.393 4.352 3.960 -0.001 0.000 0.210 125 G HA3 0.393 4.352 3.960 -0.001 0.000 0.210 125 G C 0.805 175.684 174.900 -0.034 0.000 1.160 125 G CA 0.484 45.577 45.100 -0.012 0.000 0.770 125 G HN 0.516 nan 8.290 nan 0.000 0.543 126 G N -1.483 107.332 108.800 0.024 0.000 2.705 126 G HA2 0.081 4.040 3.960 -0.001 0.000 0.686 126 G HA3 0.081 4.040 3.960 -0.001 0.000 0.686 126 G C -0.825 174.213 174.900 0.230 0.000 1.285 126 G CA -0.453 44.658 45.100 0.019 0.000 0.800 126 G HN 0.821 nan 8.290 nan 0.000 0.611 127 V N 1.167 121.245 119.914 0.272 0.000 2.604 127 V HA 0.874 4.993 4.120 -0.001 0.000 0.305 127 V C 0.819 177.122 176.094 0.347 0.000 1.043 127 V CA -0.058 62.447 62.300 0.342 0.000 0.888 127 V CB 1.569 33.547 31.823 0.259 0.000 0.995 127 V HN 2.115 nan 8.190 nan 0.000 0.429 128 A N 2.688 125.674 122.820 0.276 0.000 2.320 128 A HA 0.834 5.153 4.320 -0.001 0.000 0.334 128 A C 1.219 178.795 177.584 -0.012 0.000 1.147 128 A CA 0.098 52.234 52.037 0.166 0.000 0.820 128 A CB 1.432 20.517 19.000 0.141 0.000 1.218 128 A HN 1.322 nan 8.150 nan 0.000 0.482 129 A N 0.796 123.579 122.820 -0.063 0.000 1.903 129 A HA -0.224 4.096 4.320 -0.001 0.000 0.219 129 A C 1.519 179.013 177.584 -0.149 0.000 1.191 129 A CA 2.277 54.246 52.037 -0.112 0.000 0.638 129 A CB -0.829 18.110 19.000 -0.101 0.000 0.823 129 A HN 0.865 nan 8.150 nan 0.000 0.451 130 D N 0.190 120.526 120.400 -0.107 0.000 2.149 130 D HA -0.174 4.465 4.640 -0.001 0.000 0.194 130 D C 1.005 177.226 176.300 -0.130 0.000 1.001 130 D CA 1.661 55.604 54.000 -0.095 0.000 0.849 130 D CB -0.448 40.325 40.800 -0.045 0.000 0.939 130 D HN 0.476 nan 8.370 nan 0.000 0.449 131 D N 0.494 120.811 120.400 -0.139 0.000 2.310 131 D HA -0.016 4.623 4.640 -0.001 0.000 0.212 131 D C 1.126 177.018 176.300 -0.679 0.000 0.965 131 D CA 0.260 54.133 54.000 -0.212 0.000 0.879 131 D CB 0.211 40.987 40.800 -0.039 0.000 0.921 131 D HN 0.261 nan 8.370 nan 0.000 0.510 132 L N 1.962 122.746 121.223 -0.733 0.000 2.439 132 L HA 0.212 4.551 4.340 -0.001 0.000 0.261 132 L C -1.862 174.668 176.870 -0.565 0.000 1.153 132 L CA -1.666 52.598 54.840 -0.960 0.000 0.808 132 L CB 0.430 42.125 42.059 -0.606 0.000 1.126 132 L HN -0.174 nan 8.230 nan 0.000 0.460 133 P HA 0.099 nan 4.420 nan 0.000 0.275 133 P C -0.781 176.414 177.300 -0.175 0.000 1.227 133 P CA -0.458 62.504 63.100 -0.229 0.000 0.781 133 P CB 0.869 32.492 31.700 -0.128 0.000 0.906 134 A N 3.209 125.958 122.820 -0.118 0.000 2.598 134 A HA 0.336 4.655 4.320 -0.001 0.000 0.239 134 A C 0.652 178.184 177.584 -0.086 0.000 1.032 134 A CA 0.887 52.867 52.037 -0.095 0.000 0.760 134 A CB -0.954 18.007 19.000 -0.065 0.000 0.946 134 A HN 0.733 nan 8.150 nan 0.000 0.512 135 S N 0.883 116.530 115.700 -0.089 0.000 2.565 135 S HA 0.389 4.858 4.470 -0.001 0.000 0.274 135 S C 0.136 174.688 174.600 -0.080 0.000 1.144 135 S CA -0.188 57.966 58.200 -0.078 0.000 0.849 135 S CB 0.796 63.948 63.200 -0.080 0.000 1.103 135 S HN 0.658 nan 8.310 nan 0.000 0.455 136 E N 1.583 121.741 120.200 -0.069 0.000 2.077 136 E HA -0.041 4.308 4.350 -0.001 0.000 0.193 136 E C 2.046 178.590 176.600 -0.093 0.000 0.989 136 E CA 1.331 57.685 56.400 -0.076 0.000 0.800 136 E CB -0.608 29.056 29.700 -0.061 0.000 0.746 136 E HN 0.801 nan 8.360 nan 0.000 0.452 137 G N 1.701 110.451 108.800 -0.083 0.000 2.545 137 G HA2 -0.328 3.631 3.960 -0.001 0.000 0.217 137 G HA3 -0.328 3.631 3.960 -0.001 0.000 0.217 137 G C 1.767 176.598 174.900 -0.115 0.000 1.218 137 G CA 1.234 46.281 45.100 -0.088 0.000 0.787 137 G HN 0.371 nan 8.290 nan 0.000 0.571 138 A N 0.982 123.735 122.820 -0.113 0.000 1.948 138 A HA -0.141 4.178 4.320 -0.001 0.000 0.220 138 A C 2.211 179.714 177.584 -0.136 0.000 1.177 138 A CA 1.881 53.843 52.037 -0.126 0.000 0.636 138 A CB -0.545 18.370 19.000 -0.142 0.000 0.815 138 A HN 0.491 nan 8.150 nan 0.000 0.449 139 N N -0.380 118.241 118.700 -0.131 0.000 2.309 139 N HA -0.063 4.676 4.740 -0.001 0.000 0.182 139 N C 1.671 177.069 175.510 -0.188 0.000 1.018 139 N CA 1.358 54.330 53.050 -0.131 0.000 0.876 139 N CB -0.228 38.197 38.487 -0.103 0.000 0.972 139 N HN 0.557 nan 8.380 nan 0.000 0.434 140 I N 1.487 121.912 120.570 -0.242 0.000 2.113 140 I HA -0.245 3.924 4.170 -0.001 0.000 0.238 140 I C 2.453 178.229 176.117 -0.569 0.000 1.070 140 I CA 0.894 61.947 61.300 -0.412 0.000 1.332 140 I CB -0.321 37.445 38.000 -0.391 0.000 1.044 140 I HN 0.091 nan 8.210 nan 0.000 0.402 141 L N 0.750 121.734 121.223 -0.398 0.000 2.137 141 L HA -0.283 4.056 4.340 -0.001 0.000 0.213 141 L C 2.630 179.408 176.870 -0.153 0.000 1.085 141 L CA 1.649 56.340 54.840 -0.248 0.000 0.760 141 L CB -0.356 41.647 42.059 -0.094 0.000 0.893 141 L HN 0.289 nan 8.230 nan 0.000 0.434 142 K N -0.234 120.076 120.400 -0.150 0.000 2.057 142 K HA -0.193 4.126 4.320 -0.001 0.000 0.206 142 K C 2.026 178.602 176.600 -0.041 0.000 1.050 142 K CA 1.842 58.080 56.287 -0.082 0.000 0.935 142 K CB -0.156 32.300 32.500 -0.074 0.000 0.715 142 K HN 0.475 nan 8.250 nan 0.000 0.439 143 M N -1.174 118.367 119.600 -0.099 0.000 2.319 143 M HA -0.059 4.420 4.480 -0.001 0.000 0.265 143 M C 1.313 177.666 176.300 0.087 0.000 1.068 143 M CA 1.379 56.680 55.300 0.002 0.000 1.118 143 M CB -0.537 31.962 32.600 -0.168 0.000 1.395 143 M HN -0.092 nan 8.290 nan 0.000 0.435 144 Y N 1.368 121.659 120.300 -0.016 0.000 2.224 144 Y HA -0.039 4.510 4.550 -0.002 0.000 0.289 144 Y C 2.841 178.707 175.900 -0.057 0.000 1.146 144 Y CA 1.226 59.298 58.100 -0.048 0.000 1.182 144 Y CB -0.918 37.593 38.460 0.086 0.000 0.983 144 Y HN 0.346 nan 8.280 nan 0.000 0.524 145 R N 0.157 120.754 120.500 0.161 0.000 2.073 145 R HA -0.144 4.195 4.340 -0.001 0.000 0.229 145 R C 2.059 178.391 176.300 0.054 0.000 1.120 145 R CA 1.333 57.484 56.100 0.085 0.000 0.967 145 R CB -0.003 30.312 30.300 0.025 0.000 0.862 145 R HN 0.129 nan 8.270 nan 0.000 0.436 146 E N -0.251 120.002 120.200 0.090 0.000 2.031 146 E HA -0.178 4.171 4.350 -0.001 0.000 0.193 146 E C 1.441 178.064 176.600 0.039 0.000 0.994 146 E CA 1.673 58.115 56.400 0.070 0.000 0.800 146 E CB -0.202 29.578 29.700 0.133 0.000 0.752 146 E HN 0.393 nan 8.360 nan 0.000 0.447 147 Y N -1.109 119.161 120.300 -0.050 0.000 2.490 147 Y HA 0.226 4.775 4.550 -0.001 0.000 0.285 147 Y C 1.571 177.408 175.900 -0.104 0.000 1.117 147 Y CA 0.498 58.563 58.100 -0.059 0.000 1.262 147 Y CB 0.364 38.800 38.460 -0.039 0.000 1.043 147 Y HN -0.013 nan 8.280 nan 0.000 0.553 148 L N -1.867 119.336 121.223 -0.033 0.000 2.966 148 L HA 0.387 4.727 4.340 -0.001 0.000 0.262 148 L C 1.274 178.036 176.870 -0.181 0.000 1.165 148 L CA 0.382 55.078 54.840 -0.240 0.000 0.978 148 L CB 0.523 42.177 42.059 -0.674 0.000 1.337 148 L HN 0.185 nan 8.230 nan 0.000 0.563 149 G N 0.347 109.115 108.800 -0.054 0.000 2.176 149 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.252 149 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.252 149 G C 0.020 175.018 174.900 0.164 0.000 1.024 149 G CA -0.038 45.086 45.100 0.039 0.000 0.755 149 G HN 0.532 nan 8.290 nan 0.000 0.507 150 H N -0.000 119.087 119.070 0.029 0.000 2.511 150 H HA 0.483 5.038 4.556 -0.001 0.000 0.346 150 H C 0.850 176.171 175.328 -0.011 0.000 1.128 150 H CA -0.075 55.984 56.048 0.018 0.000 1.342 150 H CB 1.297 31.086 29.762 0.046 0.000 1.470 150 H HN 0.238 nan 8.280 nan 0.000 0.546 151 S N 1.149 116.890 115.700 0.068 0.000 2.552 151 S HA -0.062 4.407 4.470 -0.001 0.000 0.289 151 S C 1.124 175.686 174.600 -0.064 0.000 1.304 151 S CA -0.110 58.066 58.200 -0.041 0.000 1.063 151 S CB 0.320 63.533 63.200 0.023 0.000 0.848 151 S HN 0.764 nan 8.310 nan 0.000 0.499 152 S N 4.257 119.804 115.700 -0.254 0.000 2.554 152 S HA 0.320 4.789 4.470 -0.001 0.000 0.226 152 S C -0.156 174.337 174.600 -0.178 0.000 0.980 152 S CA -0.584 57.505 58.200 -0.185 0.000 0.939 152 S CB -0.295 62.780 63.200 -0.208 0.000 0.832 152 S HN 0.515 nan 8.310 nan 0.000 0.486 153 F N 2.204 122.177 119.950 0.038 0.000 2.504 153 F HA 0.405 4.931 4.527 -0.001 0.000 0.369 153 F C 1.273 177.092 175.800 0.032 0.000 1.082 153 F CA -1.061 56.960 58.000 0.035 0.000 1.216 153 F CB 0.396 39.416 39.000 0.034 0.000 1.108 153 F HN 0.044 nan 8.300 nan 0.000 0.554 154 L N 2.593 123.948 121.223 0.220 0.000 2.049 154 L HA 0.053 4.392 4.340 -0.001 0.000 0.203 154 L C 0.373 177.326 176.870 0.139 0.000 1.074 154 L CA 0.927 55.846 54.840 0.132 0.000 0.749 154 L CB -0.203 41.909 42.059 0.088 0.000 0.907 154 L HN 0.355 nan 8.230 nan 0.000 0.439 155 L N 0.518 121.835 121.223 0.157 0.000 2.346 155 L HA 0.435 4.774 4.340 -0.001 0.000 0.276 155 L C -2.454 174.452 176.870 0.060 0.000 1.006 155 L CA -1.912 52.990 54.840 0.103 0.000 0.817 155 L CB 1.749 43.870 42.059 0.102 0.000 1.272 155 L HN -0.185 nan 8.230 nan 0.000 0.421 156 P HA 0.280 nan 4.420 nan 0.000 0.286 156 P C -2.760 174.396 177.300 -0.240 0.000 1.261 156 P CA -2.014 60.971 63.100 -0.192 0.000 0.821 156 P CB 0.899 32.540 31.700 -0.097 0.000 1.013 157 P HA 0.170 nan 4.420 nan 0.000 0.272 157 P C -0.508 176.671 177.300 -0.203 0.000 1.223 157 P CA 0.130 63.048 63.100 -0.304 0.000 0.784 157 P CB 0.788 32.237 31.700 -0.420 0.000 0.923 158 L N 3.293 124.432 121.223 -0.140 0.000 2.594 158 L HA 0.247 4.586 4.340 -0.001 0.000 0.245 158 L C -1.339 175.478 176.870 -0.087 0.000 1.460 158 L CA -1.471 53.323 54.840 -0.076 0.000 0.865 158 L CB 1.553 43.596 42.059 -0.027 0.000 1.131 158 L HN 0.213 nan 8.230 nan 0.000 0.506 159 P HA -0.147 nan 4.420 nan 0.000 0.221 159 P C 0.568 177.882 177.300 0.024 0.000 1.145 159 P CA 1.154 63.970 63.100 -0.474 0.000 0.795 159 P CB 0.259 31.269 31.700 -1.150 0.000 0.775 160 N N -0.242 118.596 118.700 0.230 0.000 2.521 160 N HA -0.038 4.701 4.740 -0.001 0.000 0.188 160 N C 1.448 177.142 175.510 0.308 0.000 1.146 160 N CA 1.148 54.484 53.050 0.477 0.000 0.893 160 N CB -0.570 38.220 38.487 0.506 0.000 0.975 160 N HN 0.332 nan 8.380 nan 0.000 0.451 161 T N -0.951 113.698 114.554 0.159 0.000 2.849 161 T HA -0.253 4.096 4.350 -0.001 0.000 0.270 161 T C 1.738 176.480 174.700 0.070 0.000 1.066 161 T CA 0.975 63.134 62.100 0.098 0.000 1.130 161 T CB -0.273 68.610 68.868 0.025 0.000 0.864 161 T HN 0.287 nan 8.240 nan 0.000 0.481 162 Q N 0.564 120.371 119.800 0.011 0.000 2.248 162 Q HA -0.117 4.222 4.340 -0.001 0.000 0.208 162 Q C -0.279 175.501 176.000 -0.367 0.000 0.984 162 Q CA 1.002 56.670 55.803 -0.225 0.000 0.875 162 Q CB -0.307 28.194 28.738 -0.395 0.000 0.910 162 Q HN 0.648 nan 8.270 nan 0.000 0.433 163 F N 1.009 121.074 119.950 0.192 0.000 2.395 163 F HA 0.204 4.730 4.527 -0.002 0.000 0.347 163 F C 1.238 177.104 175.800 0.110 0.000 1.157 163 F CA -0.211 57.872 58.000 0.139 0.000 1.272 163 F CB 0.647 39.713 39.000 0.109 0.000 1.607 163 F HN -0.013 nan 8.300 nan 0.000 0.571 164 T N -2.586 112.091 114.554 0.205 0.000 2.977 164 T HA -0.217 4.132 4.350 -0.001 0.000 0.271 164 T C 2.224 177.015 174.700 0.150 0.000 1.105 164 T CA 0.906 63.099 62.100 0.155 0.000 1.116 164 T CB -0.113 68.835 68.868 0.135 0.000 0.878 164 T HN 0.308 nan 8.240 nan 0.000 0.509 165 R N 1.998 122.590 120.500 0.154 0.000 2.103 165 R HA -0.122 4.217 4.340 -0.001 0.000 0.242 165 R C 1.838 178.189 176.300 0.086 0.000 1.142 165 R CA 2.153 58.308 56.100 0.092 0.000 0.960 165 R CB -0.637 29.700 30.300 0.062 0.000 0.858 165 R HN 0.479 nan 8.270 nan 0.000 0.439 166 D N -1.749 118.712 120.400 0.102 0.000 2.201 166 D HA -0.083 4.556 4.640 -0.001 0.000 0.209 166 D C 1.651 178.024 176.300 0.122 0.000 0.961 166 D CA 1.631 55.688 54.000 0.095 0.000 0.861 166 D CB -0.486 40.376 40.800 0.103 0.000 0.997 166 D HN 0.319 nan 8.370 nan 0.000 0.486 167 T N 0.007 114.635 114.554 0.125 0.000 2.833 167 T HA -0.077 4.272 4.350 -0.001 0.000 0.269 167 T C 0.862 175.606 174.700 0.073 0.000 1.054 167 T CA 1.495 63.653 62.100 0.097 0.000 1.135 167 T CB -0.041 68.875 68.868 0.080 0.000 0.869 167 T HN 0.302 nan 8.240 nan 0.000 0.466 168 T N -0.844 113.764 114.554 0.090 0.000 2.843 168 T HA 0.590 4.939 4.350 -0.001 0.000 0.302 168 T C -0.956 173.802 174.700 0.097 0.000 1.232 168 T CA -0.553 61.597 62.100 0.083 0.000 1.009 168 T CB 1.477 70.444 68.868 0.165 0.000 1.254 168 T HN 0.654 nan 8.240 nan 0.000 0.504 169 C N -0.621 118.677 119.300 -0.003 0.000 2.931 169 C HA 0.768 5.227 4.460 -0.001 0.000 0.370 169 C C -1.505 173.397 174.990 -0.148 0.000 1.071 169 C CA -1.283 57.760 59.018 0.042 0.000 1.266 169 C CB -0.793 26.989 27.740 0.071 0.000 1.691 169 C HN 0.988 nan 8.230 nan 0.000 0.511 170 W N 2.550 123.824 121.300 -0.044 0.000 2.272 170 W HA 0.698 5.357 4.660 -0.002 0.000 0.318 170 W C 0.158 176.658 176.519 -0.032 0.000 1.255 170 W CA -0.746 56.557 57.345 -0.069 0.000 1.200 170 W CB 0.647 30.019 29.460 -0.147 0.000 1.170 170 W HN 0.605 nan 8.180 nan 0.000 0.549 171 I N 5.471 126.165 120.570 0.206 0.000 2.493 171 I HA 0.185 4.354 4.170 -0.001 0.000 0.279 171 I C -0.520 175.773 176.117 0.294 0.000 1.045 171 I CA -0.963 60.394 61.300 0.094 0.000 1.106 171 I CB 0.261 38.335 38.000 0.124 0.000 1.216 171 I HN 0.591 nan 8.210 nan 0.000 0.459 172 Y N 3.561 123.989 120.300 0.214 0.000 2.903 172 Y HA -0.346 4.203 4.550 -0.001 0.000 0.466 172 Y C 1.940 178.043 175.900 0.338 0.000 1.201 172 Y CA 1.134 59.358 58.100 0.206 0.000 2.493 172 Y CB -1.066 37.592 38.460 0.329 0.000 1.237 172 Y HN 0.658 nan 8.280 nan 0.000 0.633 173 G N 1.125 110.358 108.800 0.720 0.000 3.318 173 G HA2 0.419 4.378 3.960 -0.001 0.000 0.230 173 G HA3 0.419 4.378 3.960 -0.001 0.000 0.230 173 G C 0.209 175.288 174.900 0.298 0.000 1.317 173 G CA 0.889 46.309 45.100 0.533 0.000 1.197 173 G HN 1.021 nan 8.290 nan 0.000 0.514 174 G N -2.135 106.777 108.800 0.187 0.000 2.600 174 G HA2 0.554 4.513 3.960 -0.001 0.000 0.293 174 G HA3 0.554 4.513 3.960 -0.001 0.000 0.293 174 G C -1.913 172.522 174.900 -0.774 0.000 1.408 174 G CA -0.251 44.412 45.100 -0.727 0.000 0.782 174 G HN 0.601 nan 8.290 nan 0.000 0.482 175 V N -0.501 118.719 119.914 -1.157 0.000 3.114 175 V HA 0.884 5.003 4.120 -0.001 0.000 0.308 175 V C -0.444 175.357 176.094 -0.488 0.000 1.168 175 V CA 0.034 61.687 62.300 -1.079 0.000 1.015 175 V CB 2.487 32.993 31.823 -2.195 0.000 1.050 175 V HN 1.494 nan 8.190 nan 0.000 0.433 176 T N 3.136 117.539 114.554 -0.251 0.000 2.829 176 T HA 0.660 5.009 4.350 -0.001 0.000 0.280 176 T C -0.657 174.004 174.700 -0.066 0.000 0.999 176 T CA -0.608 61.480 62.100 -0.020 0.000 0.983 176 T CB 1.263 70.219 68.868 0.148 0.000 0.968 176 T HN 0.567 nan 8.240 nan 0.000 0.446 177 L N 3.541 124.730 121.223 -0.056 0.000 2.315 177 L HA 0.359 4.699 4.340 -0.001 0.000 0.278 177 L C 0.037 176.862 176.870 -0.075 0.000 1.088 177 L CA -1.007 53.808 54.840 -0.042 0.000 0.899 177 L CB -0.150 41.891 42.059 -0.029 0.000 1.277 177 L HN 0.614 nan 8.230 nan 0.000 0.431 178 N N 5.004 123.693 118.700 -0.019 0.000 2.483 178 N HA 0.128 4.867 4.740 -0.001 0.000 0.264 178 N C -2.271 173.207 175.510 -0.053 0.000 1.197 178 N CA -1.123 51.919 53.050 -0.013 0.000 0.927 178 N CB 0.561 39.082 38.487 0.057 0.000 1.065 178 N HN 0.320 nan 8.380 nan 0.000 0.461 179 P HA 0.160 nan 4.420 nan 0.000 0.274 179 P C -0.059 177.250 177.300 0.016 0.000 1.504 179 P CA -0.452 62.585 63.100 -0.105 0.000 1.011 179 P CB 0.457 31.965 31.700 -0.320 0.000 1.366 180 M N 2.989 122.624 119.600 0.058 0.000 2.247 180 M HA -0.060 4.419 4.480 -0.001 0.000 0.318 180 M C 1.445 177.800 176.300 0.092 0.000 1.054 180 M CA 0.340 55.707 55.300 0.112 0.000 1.117 180 M CB -0.502 32.182 32.600 0.139 0.000 1.515 180 M HN 0.352 nan 8.290 nan 0.000 0.442 181 Y N 1.443 121.733 120.300 -0.015 0.000 2.138 181 Y HA -0.020 4.530 4.550 -0.002 0.000 0.286 181 Y C 0.140 175.967 175.900 -0.121 0.000 1.115 181 Y CA 1.090 59.093 58.100 -0.161 0.000 1.105 181 Y CB 0.005 38.264 38.460 -0.335 0.000 1.004 181 Y HN 0.596 nan 8.280 nan 0.000 0.494 182 W N 1.957 123.317 121.300 0.099 0.000 2.272 182 W HA 0.249 4.908 4.660 -0.001 0.000 0.318 182 W C -1.519 174.998 176.519 -0.004 0.000 1.255 182 W CA -2.050 55.299 57.345 0.007 0.000 1.200 182 W CB 0.312 29.849 29.460 0.127 0.000 1.170 182 W HN 0.043 nan 8.180 nan 0.000 0.549 183 P HA -0.237 nan 4.420 nan 0.000 0.221 183 P C 1.309 178.690 177.300 0.135 0.000 1.145 183 P CA 1.906 65.090 63.100 0.140 0.000 0.795 183 P CB 0.114 31.874 31.700 0.101 0.000 0.775 184 A N -0.413 122.507 122.820 0.166 0.000 2.121 184 A HA -0.114 4.205 4.320 -0.001 0.000 0.218 184 A C 2.007 179.666 177.584 0.125 0.000 1.154 184 A CA 1.128 53.230 52.037 0.108 0.000 0.679 184 A CB -0.592 18.447 19.000 0.065 0.000 0.795 184 A HN 0.167 nan 8.150 nan 0.000 0.458 185 R N -1.545 119.064 120.500 0.181 0.000 2.373 185 R HA 0.160 4.499 4.340 -0.001 0.000 0.221 185 R C 1.558 177.934 176.300 0.128 0.000 0.893 185 R CA -0.356 55.846 56.100 0.170 0.000 1.049 185 R CB 0.042 30.486 30.300 0.239 0.000 1.119 185 R HN 0.280 nan 8.270 nan 0.000 0.535 186 R N 1.483 122.051 120.500 0.114 0.000 2.117 186 R HA -0.166 4.173 4.340 -0.001 0.000 0.243 186 R C 1.386 177.722 176.300 0.060 0.000 1.143 186 R CA 1.426 57.575 56.100 0.082 0.000 0.968 186 R CB -0.249 30.091 30.300 0.068 0.000 0.863 186 R HN 0.430 nan 8.270 nan 0.000 0.444 187 Q N 0.126 119.956 119.800 0.049 0.000 2.415 187 Q HA 0.007 4.346 4.340 -0.001 0.000 0.206 187 Q C 1.251 177.268 176.000 0.029 0.000 0.946 187 Q CA 0.184 56.006 55.803 0.031 0.000 0.951 187 Q CB 0.320 29.070 28.738 0.020 0.000 1.026 187 Q HN 0.477 nan 8.270 nan 0.000 0.510 188 E N 0.076 120.301 120.200 0.042 0.000 2.112 188 E HA -0.093 4.256 4.350 -0.001 0.000 0.190 188 E C 1.652 178.265 176.600 0.022 0.000 0.979 188 E CA 1.274 57.694 56.400 0.033 0.000 0.814 188 E CB 0.222 29.959 29.700 0.061 0.000 0.762 188 E HN 0.284 nan 8.360 nan 0.000 0.460 189 T N 2.183 116.757 114.554 0.033 0.000 2.684 189 T HA -0.203 4.146 4.350 -0.001 0.000 0.267 189 T C 1.916 176.641 174.700 0.042 0.000 1.036 189 T CA 1.061 63.177 62.100 0.027 0.000 1.148 189 T CB -0.350 68.539 68.868 0.035 0.000 0.863 189 T HN 0.056 nan 8.240 nan 0.000 0.436 190 L N 1.114 122.373 121.223 0.060 0.000 1.997 190 L HA -0.109 4.230 4.340 -0.001 0.000 0.216 190 L C 2.244 179.205 176.870 0.152 0.000 1.074 190 L CA 1.724 56.628 54.840 0.107 0.000 0.763 190 L CB -0.724 41.352 42.059 0.029 0.000 0.890 190 L HN 0.267 nan 8.230 nan 0.000 0.434 191 L N -1.351 119.913 121.223 0.068 0.000 2.042 191 L HA -0.223 4.117 4.340 -0.001 0.000 0.210 191 L C 2.287 179.138 176.870 -0.031 0.000 1.076 191 L CA 1.865 56.731 54.840 0.044 0.000 0.749 191 L CB -1.177 40.879 42.059 -0.005 0.000 0.893 191 L HN 0.336 nan 8.230 nan 0.000 0.432 192 T N -1.820 112.660 114.554 -0.123 0.000 2.942 192 T HA -0.098 4.251 4.350 -0.001 0.000 0.265 192 T C 1.918 176.327 174.700 -0.485 0.000 1.062 192 T CA 1.416 63.293 62.100 -0.373 0.000 1.139 192 T CB -0.133 68.492 68.868 -0.405 0.000 0.883 192 T HN 0.303 nan 8.240 nan 0.000 0.468 193 T N 2.253 116.710 114.554 -0.162 0.000 2.746 193 T HA -0.042 4.307 4.350 -0.001 0.000 0.267 193 T C 2.447 177.146 174.700 -0.002 0.000 1.039 193 T CA 1.164 63.249 62.100 -0.024 0.000 1.142 193 T CB -0.532 68.438 68.868 0.169 0.000 0.866 193 T HN 0.433 nan 8.240 nan 0.000 0.444 194 A N 1.081 123.998 122.820 0.162 0.000 1.908 194 A HA -0.060 4.259 4.320 -0.001 0.000 0.218 194 A C 2.282 179.988 177.584 0.203 0.000 1.181 194 A CA 1.279 53.476 52.037 0.266 0.000 0.627 194 A CB -0.804 18.447 19.000 0.417 0.000 0.818 194 A HN 0.515 nan 8.150 nan 0.000 0.445 195 I N -1.715 118.879 120.570 0.040 0.000 2.113 195 I HA -0.276 3.893 4.170 -0.001 0.000 0.238 195 I C 2.313 178.492 176.117 0.104 0.000 1.070 195 I CA 1.486 62.814 61.300 0.047 0.000 1.332 195 I CB -0.526 37.376 38.000 -0.164 0.000 1.044 195 I HN 0.380 nan 8.210 nan 0.000 0.402 196 Y N 0.843 121.023 120.300 -0.199 0.000 2.315 196 Y HA -0.247 4.302 4.550 -0.001 0.000 0.288 196 Y C 2.464 178.358 175.900 -0.010 0.000 1.154 196 Y CA 1.093 58.998 58.100 -0.325 0.000 1.229 196 Y CB -0.844 37.382 38.460 -0.391 0.000 0.980 196 Y HN 0.213 nan 8.280 nan 0.000 0.540 197 K N -1.387 119.018 120.400 0.008 0.000 2.262 197 K HA 0.005 4.324 4.320 -0.001 0.000 0.200 197 K C 0.777 177.071 176.600 -0.509 0.000 1.049 197 K CA 0.862 56.924 56.287 -0.376 0.000 0.979 197 K CB 0.020 32.003 32.500 -0.862 0.000 0.773 197 K HN 0.203 nan 8.250 nan 0.000 0.474 198 F N -1.217 118.760 119.950 0.044 0.000 2.778 198 F HA 0.166 4.692 4.527 -0.001 0.000 0.314 198 F C 0.758 176.649 175.800 0.152 0.000 1.073 198 F CA -0.565 57.468 58.000 0.055 0.000 1.218 198 F CB 0.172 39.169 39.000 -0.004 0.000 1.037 198 F HN -0.005 nan 8.300 nan 0.000 0.594 199 H N 3.787 123.057 119.070 0.333 0.000 2.848 199 H HA 0.088 4.644 4.556 -0.002 0.000 0.317 199 H C -1.879 173.590 175.328 0.234 0.000 1.046 199 H CA -1.452 54.765 56.048 0.281 0.000 1.470 199 H CB 1.451 31.414 29.762 0.335 0.000 1.483 199 H HN -0.087 nan 8.280 nan 0.000 0.548 200 P HA -0.227 nan 4.420 nan 0.000 0.219 200 P C 0.977 178.319 177.300 0.070 0.000 1.151 200 P CA 1.703 64.763 63.100 -0.067 0.000 0.850 200 P CB 0.182 31.745 31.700 -0.228 0.000 0.784 201 E N -3.264 117.105 120.200 0.280 0.000 2.511 201 E HA -0.060 4.289 4.350 -0.001 0.000 0.196 201 E C 0.738 177.105 176.600 -0.389 0.000 1.066 201 E CA 0.516 56.880 56.400 -0.060 0.000 0.871 201 E CB -0.125 29.447 29.700 -0.213 0.000 0.863 201 E HN 0.251 nan 8.360 nan 0.000 0.520 202 F N -1.995 118.129 119.950 0.289 0.000 2.570 202 F HA 0.332 4.858 4.527 -0.002 0.000 0.290 202 F C 1.902 177.884 175.800 0.303 0.000 0.910 202 F CA 0.287 58.485 58.000 0.331 0.000 1.119 202 F CB -0.593 38.624 39.000 0.361 0.000 0.922 202 F HN -0.023 nan 8.300 nan 0.000 0.703 203 A N 0.403 123.453 122.820 0.383 0.000 2.042 203 A HA -0.216 4.103 4.320 -0.001 0.000 0.222 203 A C 1.874 179.505 177.584 0.079 0.000 1.167 203 A CA 2.368 54.505 52.037 0.166 0.000 0.649 203 A CB -0.639 18.425 19.000 0.107 0.000 0.809 203 A HN 0.447 nan 8.150 nan 0.000 0.457 204 N N -0.951 117.806 118.700 0.096 0.000 2.368 204 N HA 0.212 4.951 4.740 -0.001 0.000 0.178 204 N C 0.897 176.428 175.510 0.035 0.000 1.076 204 N CA 0.696 53.767 53.050 0.035 0.000 0.889 204 N CB -0.056 38.444 38.487 0.021 0.000 1.040 204 N HN 0.452 nan 8.380 nan 0.000 0.463 205 A N 1.245 124.132 122.820 0.111 0.000 2.409 205 A HA 0.090 4.409 4.320 -0.001 0.000 0.246 205 A C 0.257 177.884 177.584 0.073 0.000 1.099 205 A CA 0.288 52.409 52.037 0.140 0.000 0.789 205 A CB 0.331 19.487 19.000 0.260 0.000 1.053 205 A HN 0.162 nan 8.150 nan 0.000 0.503 206 E N -0.676 119.584 120.200 0.100 0.000 2.166 206 E HA 0.599 4.948 4.350 -0.001 0.000 0.275 206 E C -1.429 175.253 176.600 0.136 0.000 0.941 206 E CA -0.125 56.263 56.400 -0.021 0.000 0.784 206 E CB 1.373 31.076 29.700 0.006 0.000 1.115 206 E HN 0.553 nan 8.360 nan 0.000 0.399 207 F N -0.126 119.830 119.950 0.010 0.000 2.793 207 F HA 0.402 4.928 4.527 -0.001 0.000 0.316 207 F C -1.055 174.616 175.800 -0.214 0.000 1.147 207 F CA -1.252 56.727 58.000 -0.035 0.000 0.930 207 F CB 0.645 39.719 39.000 0.122 0.000 1.277 207 F HN 0.147 nan 8.300 nan 0.000 0.443 208 E N 1.158 121.203 120.200 -0.257 0.000 2.280 208 E HA 0.672 5.021 4.350 -0.001 0.000 0.264 208 E C -1.020 175.218 176.600 -0.604 0.000 1.064 208 E CA -0.693 55.382 56.400 -0.541 0.000 0.900 208 E CB 1.392 30.563 29.700 -0.881 0.000 1.123 208 E HN 0.662 nan 8.360 nan 0.000 0.418 209 I N 2.923 123.238 120.570 -0.425 0.000 2.502 209 I HA 0.153 4.323 4.170 -0.001 0.000 0.276 209 I C 0.135 176.195 176.117 -0.095 0.000 1.057 209 I CA -0.415 60.708 61.300 -0.296 0.000 1.163 209 I CB 0.516 38.447 38.000 -0.116 0.000 1.288 209 I HN 0.689 nan 8.210 nan 0.000 0.479 210 W N 4.480 125.793 121.300 0.022 0.000 2.325 210 W HA -0.190 4.469 4.660 -0.002 0.000 0.299 210 W C 0.653 177.266 176.519 0.157 0.000 1.215 210 W CA 0.493 57.877 57.345 0.065 0.000 1.244 210 W CB -0.073 29.412 29.460 0.041 0.000 1.140 210 W HN 0.453 nan 8.180 nan 0.000 0.523 211 Y N -0.911 119.505 120.300 0.193 0.000 2.638 211 Y HA 0.472 5.021 4.550 -0.001 0.000 0.334 211 Y C -0.082 175.847 175.900 0.050 0.000 1.182 211 Y CA -0.857 57.309 58.100 0.110 0.000 1.102 211 Y CB 0.683 39.197 38.460 0.090 0.000 1.343 211 Y HN 0.100 nan 8.280 nan 0.000 0.463 212 G N 3.391 111.801 108.800 -0.651 0.000 2.525 212 G HA2 0.385 4.344 3.960 -0.001 0.000 0.685 212 G HA3 0.385 4.344 3.960 -0.001 0.000 0.685 212 G C -2.151 172.655 174.900 -0.157 0.000 1.285 212 G CA -0.394 44.404 45.100 -0.503 0.000 0.849 212 G HN 1.054 nan 8.290 nan 0.000 0.653 213 D N 0.982 121.378 120.400 -0.007 0.000 2.301 213 D HA 0.345 4.984 4.640 -0.001 0.000 0.187 213 D C -1.484 174.924 176.300 0.180 0.000 1.264 213 D CA -0.380 53.689 54.000 0.114 0.000 0.849 213 D CB 1.823 42.682 40.800 0.099 0.000 1.828 213 D HN 0.171 nan 8.370 nan 0.000 0.526 214 P HA -0.031 nan 4.420 nan 0.000 0.226 214 P C 0.582 177.914 177.300 0.052 0.000 1.153 214 P CA 0.598 63.761 63.100 0.105 0.000 0.777 214 P CB 0.600 32.360 31.700 0.100 0.000 0.794 215 D N -0.048 120.379 120.400 0.044 0.000 2.224 215 D HA -0.058 4.581 4.640 -0.001 0.000 0.205 215 D C 1.106 177.374 176.300 -0.053 0.000 0.965 215 D CA 0.840 54.830 54.000 -0.017 0.000 0.852 215 D CB 0.136 40.938 40.800 0.004 0.000 0.947 215 D HN 0.299 nan 8.370 nan 0.000 0.494 216 K N 0.926 121.270 120.400 -0.093 0.000 2.107 216 K HA -0.011 4.308 4.320 -0.001 0.000 0.251 216 K C 0.687 177.100 176.600 -0.312 0.000 1.012 216 K CA -0.191 55.934 56.287 -0.270 0.000 0.920 216 K CB 1.448 33.638 32.500 -0.518 0.000 1.033 216 K HN -0.255 nan 8.250 nan 0.000 0.478 217 D N 0.093 120.305 120.400 -0.313 0.000 2.277 217 D HA -0.092 4.547 4.640 -0.001 0.000 0.209 217 D C 0.172 176.407 176.300 -0.109 0.000 0.970 217 D CA 1.223 55.127 54.000 -0.160 0.000 0.874 217 D CB 0.257 41.003 40.800 -0.090 0.000 0.982 217 D HN 0.724 nan 8.370 nan 0.000 0.504 218 H N -1.322 117.745 119.070 -0.006 0.000 4.653 218 H HA -0.231 4.324 4.556 -0.002 0.000 0.118 218 H C 1.565 176.904 175.328 0.019 0.000 0.678 218 H CA 1.486 57.543 56.048 0.015 0.000 1.231 218 H CB -1.671 28.100 29.762 0.015 0.000 0.721 218 H HN 0.435 nan 8.280 nan 0.000 0.541 219 G N 0.125 108.969 108.800 0.073 0.000 2.665 219 G HA2 -0.443 3.516 3.960 -0.001 0.000 0.326 219 G HA3 -0.443 3.516 3.960 -0.001 0.000 0.326 219 G C 1.140 176.064 174.900 0.041 0.000 1.231 219 G CA 1.832 46.955 45.100 0.037 0.000 0.992 219 G HN 0.615 nan 8.290 nan 0.000 0.549 220 S N 0.796 116.516 115.700 0.033 0.000 2.631 220 S HA 0.416 4.885 4.470 -0.001 0.000 0.217 220 S C 0.784 175.411 174.600 0.046 0.000 0.958 220 S CA 0.771 58.983 58.200 0.020 0.000 0.920 220 S CB 0.298 63.501 63.200 0.004 0.000 0.776 220 S HN 0.625 nan 8.310 nan 0.000 0.517 221 S N 3.307 119.065 115.700 0.097 0.000 2.411 221 S HA 0.404 4.873 4.470 -0.001 0.000 0.294 221 S C 0.363 175.033 174.600 0.117 0.000 1.115 221 S CA -0.607 57.669 58.200 0.126 0.000 1.071 221 S CB 0.571 63.912 63.200 0.235 0.000 0.967 221 S HN 0.564 nan 8.310 nan 0.000 0.488 222 T N 1.658 116.264 114.554 0.087 0.000 2.907 222 T HA 0.786 5.135 4.350 -0.001 0.000 0.292 222 T C -0.817 173.936 174.700 0.089 0.000 1.043 222 T CA -0.911 61.243 62.100 0.090 0.000 1.003 222 T CB 1.483 70.430 68.868 0.132 0.000 1.084 222 T HN 0.441 nan 8.240 nan 0.000 0.483 223 L N 1.038 122.319 121.223 0.096 0.000 2.641 223 L HA 0.478 4.817 4.340 -0.001 0.000 0.261 223 L C -1.672 175.266 176.870 0.113 0.000 0.926 223 L CA -0.394 54.503 54.840 0.095 0.000 0.917 223 L CB 2.108 44.245 42.059 0.130 0.000 1.361 223 L HN 0.963 nan 8.230 nan 0.000 0.417 224 E N 2.329 122.606 120.200 0.129 0.000 2.266 224 E HA 0.351 4.701 4.350 -0.001 0.000 0.268 224 E C 0.573 177.270 176.600 0.161 0.000 0.879 224 E CA -0.304 56.201 56.400 0.175 0.000 0.762 224 E CB 2.280 32.153 29.700 0.288 0.000 1.199 224 E HN 0.813 nan 8.360 nan 0.000 0.422 225 G N 2.079 110.951 108.800 0.121 0.000 2.507 225 G HA2 -0.287 3.673 3.960 -0.001 0.000 0.221 225 G HA3 -0.287 3.673 3.960 -0.001 0.000 0.221 225 G C 1.207 176.161 174.900 0.091 0.000 1.119 225 G CA 0.967 46.124 45.100 0.095 0.000 0.751 225 G HN 0.630 nan 8.290 nan 0.000 0.574 226 G N -0.225 108.589 108.800 0.022 0.000 2.559 226 G HA2 -0.009 3.950 3.960 -0.001 0.000 0.216 226 G HA3 -0.009 3.950 3.960 -0.001 0.000 0.216 226 G C 1.213 176.224 174.900 0.185 0.000 1.126 226 G CA 0.879 45.978 45.100 -0.002 0.000 0.778 226 G HN 0.347 nan 8.290 nan 0.000 0.543 227 D N -0.393 120.135 120.400 0.214 0.000 2.360 227 D HA 0.118 4.757 4.640 -0.001 0.000 0.210 227 D C 0.516 176.910 176.300 0.157 0.000 1.047 227 D CA 0.137 54.244 54.000 0.179 0.000 0.854 227 D CB 1.050 41.929 40.800 0.132 0.000 0.936 227 D HN 0.063 nan 8.370 nan 0.000 0.514 228 V N 1.657 121.664 119.914 0.155 0.000 2.427 228 V HA 0.406 4.525 4.120 -0.001 0.000 0.286 228 V C 0.072 176.263 176.094 0.162 0.000 1.034 228 V CA -0.240 62.140 62.300 0.133 0.000 0.893 228 V CB 1.854 33.732 31.823 0.091 0.000 0.982 228 V HN -0.059 nan 8.190 nan 0.000 0.452 229 M N 7.569 127.264 119.600 0.158 0.000 2.090 229 M HA 0.345 4.824 4.480 -0.001 0.000 0.277 229 M C -2.899 173.446 176.300 0.074 0.000 0.935 229 M CA -1.314 54.084 55.300 0.164 0.000 0.966 229 M CB 2.969 35.746 32.600 0.295 0.000 1.635 229 M HN 0.331 nan 8.290 nan 0.000 0.446 230 P HA 0.195 nan 4.420 nan 0.000 0.251 230 P C 0.553 177.802 177.300 -0.086 0.000 1.718 230 P CA -0.241 62.732 63.100 -0.212 0.000 1.119 230 P CB -0.370 30.909 31.700 -0.702 0.000 1.762 231 I N -0.009 120.574 120.570 0.022 0.000 2.614 231 I HA 0.221 4.390 4.170 -0.001 0.000 0.258 231 I C 0.814 176.922 176.117 -0.015 0.000 1.189 231 I CA 0.529 61.783 61.300 -0.077 0.000 1.462 231 I CB -0.497 37.451 38.000 -0.086 0.000 1.092 231 I HN 0.358 nan 8.210 nan 0.000 0.442 232 G N 0.719 109.625 108.800 0.177 0.000 2.347 232 G HA2 -0.061 3.899 3.960 -0.001 0.000 0.477 232 G HA3 -0.061 3.899 3.960 -0.001 0.000 0.477 232 G C -0.400 174.602 174.900 0.170 0.000 1.349 232 G CA -0.459 44.766 45.100 0.209 0.000 1.000 232 G HN 0.333 nan 8.290 nan 0.000 0.605 233 N N -1.080 117.674 118.700 0.090 0.000 2.735 233 N HA 0.004 4.743 4.740 -0.001 0.000 0.248 233 N C 1.670 177.179 175.510 -0.001 0.000 1.083 233 N CA 2.639 55.706 53.050 0.029 0.000 0.703 233 N CB -0.974 37.534 38.487 0.036 0.000 1.005 233 N HN 2.549 nan 8.380 nan 0.000 0.550 234 G N -2.641 106.102 108.800 -0.095 0.000 2.186 234 G HA2 -0.340 3.619 3.960 -0.001 0.000 0.266 234 G HA3 -0.340 3.619 3.960 -0.001 0.000 0.266 234 G C 0.174 175.112 174.900 0.064 0.000 0.982 234 G CA 0.615 45.619 45.100 -0.159 0.000 0.670 234 G HN 0.520 nan 8.290 nan 0.000 0.533 235 V N 0.108 120.121 119.914 0.166 0.000 2.539 235 V HA 0.684 4.803 4.120 -0.001 0.000 0.292 235 V C 0.391 176.643 176.094 0.265 0.000 1.045 235 V CA -0.648 61.767 62.300 0.191 0.000 0.945 235 V CB 1.957 33.860 31.823 0.133 0.000 0.993 235 V HN 0.319 nan 8.190 nan 0.000 0.464 236 V N 5.553 125.593 119.914 0.209 0.000 2.638 236 V HA 0.513 4.632 4.120 -0.001 0.000 0.306 236 V C -0.540 175.643 176.094 0.149 0.000 1.052 236 V CA -0.594 61.803 62.300 0.162 0.000 0.885 236 V CB 1.844 33.735 31.823 0.114 0.000 0.999 236 V HN 0.641 nan 8.190 nan 0.000 0.424 237 L N 5.502 126.828 121.223 0.171 0.000 2.307 237 L HA 0.698 5.037 4.340 -0.001 0.000 0.284 237 L C -0.769 176.204 176.870 0.172 0.000 1.023 237 L CA -0.420 54.547 54.840 0.210 0.000 0.810 237 L CB 1.599 43.848 42.059 0.316 0.000 1.231 237 L HN 0.472 nan 8.230 nan 0.000 0.423 238 I N 1.978 122.631 120.570 0.139 0.000 2.512 238 I HA 0.353 4.522 4.170 -0.001 0.000 0.287 238 I C 0.467 176.621 176.117 0.062 0.000 1.069 238 I CA -0.500 60.854 61.300 0.090 0.000 1.056 238 I CB 2.076 40.100 38.000 0.039 0.000 1.229 238 I HN 0.662 nan 8.210 nan 0.000 0.429 239 G N 6.219 115.046 108.800 0.044 0.000 2.442 239 G HA2 0.503 4.462 3.960 -0.001 0.000 0.249 239 G HA3 0.503 4.462 3.960 -0.001 0.000 0.249 239 G C -0.668 174.214 174.900 -0.029 0.000 1.263 239 G CA -0.321 44.769 45.100 -0.017 0.000 0.846 239 G HN 0.603 nan 8.290 nan 0.000 0.555 240 M N 2.035 121.605 119.600 -0.050 0.000 2.530 240 M HA 0.568 5.047 4.480 -0.001 0.000 0.307 240 M C 0.867 177.117 176.300 -0.083 0.000 1.161 240 M CA 0.517 55.780 55.300 -0.062 0.000 0.903 240 M CB 1.995 34.562 32.600 -0.054 0.000 1.711 240 M HN 1.237 nan 8.290 nan 0.000 0.451 241 G N 2.035 110.776 108.800 -0.099 0.000 2.308 241 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.221 241 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.221 241 G C 0.426 175.226 174.900 -0.167 0.000 1.032 241 G CA 0.299 45.334 45.100 -0.108 0.000 0.623 241 G HN 0.646 nan 8.290 nan 0.000 0.506 242 E N 0.093 120.150 120.200 -0.238 0.000 2.062 242 E HA 0.242 4.591 4.350 -0.001 0.000 0.196 242 E C 2.500 178.661 176.600 -0.730 0.000 0.949 242 E CA 0.371 56.526 56.400 -0.409 0.000 0.889 242 E CB -0.275 29.214 29.700 -0.352 0.000 0.928 242 E HN 0.290 nan 8.360 nan 0.000 0.476 243 R N 0.793 120.920 120.500 -0.623 0.000 2.140 243 R HA 0.238 4.577 4.340 -0.001 0.000 0.213 243 R C 0.564 176.749 176.300 -0.191 0.000 1.059 243 R CA 0.274 56.002 56.100 -0.620 0.000 1.000 243 R CB -0.016 30.027 30.300 -0.428 0.000 0.910 243 R HN -0.023 nan 8.270 nan 0.000 0.455 244 S N 1.311 116.931 115.700 -0.132 0.000 2.456 244 S HA 0.296 4.765 4.470 -0.001 0.000 0.316 244 S C -0.034 174.535 174.600 -0.053 0.000 1.089 244 S CA -0.747 57.430 58.200 -0.038 0.000 1.101 244 S CB 2.093 65.287 63.200 -0.011 0.000 0.995 244 S HN 0.234 nan 8.310 nan 0.000 0.468 245 S N 2.446 118.133 115.700 -0.022 0.000 2.646 245 S HA 0.329 4.798 4.470 -0.001 0.000 0.276 245 S C 1.327 175.893 174.600 -0.057 0.000 1.222 245 S CA -1.008 57.172 58.200 -0.033 0.000 1.014 245 S CB 0.848 64.048 63.200 -0.001 0.000 0.991 245 S HN 0.842 nan 8.310 nan 0.000 0.533 246 R N 1.113 121.568 120.500 -0.075 0.000 2.120 246 R HA -0.156 4.183 4.340 -0.001 0.000 0.234 246 R C 1.640 177.883 176.300 -0.095 0.000 1.123 246 R CA 1.512 57.553 56.100 -0.098 0.000 0.975 246 R CB -0.652 29.578 30.300 -0.117 0.000 0.866 246 R HN 0.816 nan 8.270 nan 0.000 0.446 247 Q N 0.670 120.429 119.800 -0.069 0.000 2.291 247 Q HA 0.004 4.343 4.340 -0.001 0.000 0.205 247 Q C 1.845 177.804 176.000 -0.068 0.000 0.970 247 Q CA 1.462 57.230 55.803 -0.059 0.000 0.876 247 Q CB -0.122 28.602 28.738 -0.023 0.000 0.935 247 Q HN 0.498 nan 8.270 nan 0.000 0.455 248 A N 1.530 124.305 122.820 -0.074 0.000 1.871 248 A HA 0.067 4.386 4.320 -0.001 0.000 0.211 248 A C 2.241 179.633 177.584 -0.320 0.000 1.207 248 A CA 0.421 52.363 52.037 -0.158 0.000 0.620 248 A CB -0.518 18.465 19.000 -0.029 0.000 0.860 248 A HN 0.219 nan 8.150 nan 0.000 0.450 249 I N 0.337 120.786 120.570 -0.201 0.000 2.194 249 I HA -0.279 3.891 4.170 -0.001 0.000 0.246 249 I C 2.606 178.585 176.117 -0.229 0.000 1.093 249 I CA 1.311 62.493 61.300 -0.197 0.000 1.355 249 I CB -0.442 37.485 38.000 -0.121 0.000 1.046 249 I HN 0.413 nan 8.210 nan 0.000 0.413 250 G N -0.380 108.306 108.800 -0.191 0.000 2.422 250 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.218 250 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.218 250 G C 1.574 176.358 174.900 -0.192 0.000 1.146 250 G CA 0.365 45.369 45.100 -0.160 0.000 0.769 250 G HN 0.418 nan 8.290 nan 0.000 0.547 251 Q N -0.320 119.322 119.800 -0.263 0.000 2.123 251 Q HA 0.012 4.352 4.340 -0.001 0.000 0.199 251 Q C 2.841 178.634 176.000 -0.344 0.000 0.966 251 Q CA 0.934 56.577 55.803 -0.266 0.000 0.845 251 Q CB -0.093 28.487 28.738 -0.264 0.000 0.907 251 Q HN 0.388 nan 8.270 nan 0.000 0.439 252 V N 1.094 120.697 119.914 -0.518 0.000 2.270 252 V HA -0.279 3.840 4.120 -0.001 0.000 0.245 252 V C 2.337 178.205 176.094 -0.376 0.000 1.043 252 V CA 1.865 63.924 62.300 -0.402 0.000 1.014 252 V CB -1.073 30.529 31.823 -0.367 0.000 0.645 252 V HN 0.393 nan 8.190 nan 0.000 0.447 253 A N -0.829 121.724 122.820 -0.446 0.000 1.903 253 A HA -0.381 3.938 4.320 -0.001 0.000 0.219 253 A C 2.261 179.321 177.584 -0.873 0.000 1.191 253 A CA 2.590 54.166 52.037 -0.767 0.000 0.638 253 A CB -0.692 17.903 19.000 -0.675 0.000 0.823 253 A HN 0.627 nan 8.150 nan 0.000 0.451 254 Q N -0.776 118.784 119.800 -0.401 0.000 2.050 254 Q HA -0.184 4.155 4.340 -0.001 0.000 0.202 254 Q C 2.406 178.361 176.000 -0.074 0.000 0.980 254 Q CA 1.937 57.660 55.803 -0.132 0.000 0.840 254 Q CB -0.253 28.474 28.738 -0.018 0.000 0.898 254 Q HN 0.645 nan 8.270 nan 0.000 0.424 255 S N -0.103 115.543 115.700 -0.089 0.000 2.370 255 S HA -0.133 4.336 4.470 -0.001 0.000 0.226 255 S C 1.912 176.466 174.600 -0.077 0.000 1.033 255 S CA 1.212 59.417 58.200 0.009 0.000 1.011 255 S CB -0.243 63.019 63.200 0.102 0.000 0.852 255 S HN 0.421 nan 8.310 nan 0.000 0.457 256 L N -0.065 120.970 121.223 -0.313 0.000 2.109 256 L HA -0.001 4.338 4.340 -0.001 0.000 0.207 256 L C 2.298 179.121 176.870 -0.079 0.000 1.086 256 L CA 0.851 55.414 54.840 -0.462 0.000 0.760 256 L CB -0.570 41.144 42.059 -0.575 0.000 0.910 256 L HN 0.286 nan 8.230 nan 0.000 0.437 257 F N 0.533 120.406 119.950 -0.129 0.000 2.113 257 F HA -0.096 4.430 4.527 -0.001 0.000 0.297 257 F C 2.685 178.460 175.800 -0.041 0.000 1.103 257 F CA 0.686 58.642 58.000 -0.074 0.000 1.248 257 F CB -1.398 37.574 39.000 -0.046 0.000 0.999 257 F HN 0.005 nan 8.300 nan 0.000 0.475 258 A N -0.173 122.756 122.820 0.181 0.000 1.940 258 A HA -0.206 4.113 4.320 -0.001 0.000 0.219 258 A C 1.953 179.601 177.584 0.106 0.000 1.176 258 A CA 1.750 53.859 52.037 0.121 0.000 0.631 258 A CB -0.537 18.529 19.000 0.111 0.000 0.814 258 A HN 0.195 nan 8.150 nan 0.000 0.446 259 K N -1.230 119.236 120.400 0.111 0.000 2.374 259 K HA 0.317 4.636 4.320 -0.001 0.000 0.196 259 K C 0.923 177.587 176.600 0.106 0.000 1.023 259 K CA 0.517 56.889 56.287 0.142 0.000 1.103 259 K CB -0.223 32.442 32.500 0.275 0.000 0.848 259 K HN 0.711 nan 8.250 nan 0.000 0.528 260 G N 0.700 109.540 108.800 0.066 0.000 2.246 260 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.273 260 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.273 260 G C 0.709 175.617 174.900 0.015 0.000 1.055 260 G CA 0.373 45.497 45.100 0.039 0.000 0.851 260 G HN 0.389 nan 8.290 nan 0.000 0.500 261 A N -1.477 121.320 122.820 -0.037 0.000 2.267 261 A HA 0.837 5.156 4.320 -0.001 0.000 0.213 261 A C 1.257 178.758 177.584 -0.138 0.000 1.192 261 A CA 1.516 53.507 52.037 -0.077 0.000 0.851 261 A CB 0.326 19.171 19.000 -0.258 0.000 0.881 261 A HN 2.264 nan 8.150 nan 0.000 0.494 262 A N -0.945 121.850 122.820 -0.042 0.000 2.594 262 A HA 0.629 4.948 4.320 -0.001 0.000 0.295 262 A C 0.028 177.682 177.584 0.117 0.000 1.071 262 A CA -0.266 51.788 52.037 0.028 0.000 0.685 262 A CB 0.646 19.726 19.000 0.134 0.000 1.285 262 A HN 0.117 nan 8.150 nan 0.000 0.405 263 E N 0.197 120.427 120.200 0.051 0.000 2.079 263 E HA 0.103 4.452 4.350 -0.001 0.000 0.191 263 E C 0.759 177.355 176.600 -0.006 0.000 0.961 263 E CA 0.448 56.821 56.400 -0.045 0.000 0.823 263 E CB 0.399 30.064 29.700 -0.059 0.000 0.789 263 E HN 0.537 nan 8.360 nan 0.000 0.459 264 R N 0.615 121.209 120.500 0.158 0.000 2.725 264 R HA 0.427 4.766 4.340 -0.001 0.000 0.277 264 R C -1.744 174.733 176.300 0.294 0.000 0.987 264 R CA -0.448 55.797 56.100 0.242 0.000 0.901 264 R CB 2.077 32.445 30.300 0.114 0.000 1.207 264 R HN -0.119 nan 8.270 nan 0.000 0.463 265 V N 5.584 125.692 119.914 0.322 0.000 2.384 265 V HA 0.404 4.523 4.120 -0.001 0.000 0.287 265 V C -0.021 176.170 176.094 0.162 0.000 1.020 265 V CA -0.591 61.809 62.300 0.167 0.000 0.850 265 V CB 1.625 33.461 31.823 0.022 0.000 0.987 265 V HN 0.641 nan 8.190 nan 0.000 0.436 266 I N 5.813 126.475 120.570 0.153 0.000 2.307 266 I HA 0.263 4.432 4.170 -0.001 0.000 0.287 266 I C -0.113 176.123 176.117 0.197 0.000 1.054 266 I CA -0.474 60.930 61.300 0.173 0.000 1.218 266 I CB 1.385 39.477 38.000 0.153 0.000 1.398 266 I HN 0.279 nan 8.210 nan 0.000 0.475 267 V N 5.973 126.006 119.914 0.199 0.000 2.508 267 V HA 0.237 4.357 4.120 -0.001 0.000 0.281 267 V C 0.818 177.047 176.094 0.225 0.000 1.041 267 V CA -0.300 62.106 62.300 0.177 0.000 1.016 267 V CB 1.169 33.082 31.823 0.150 0.000 0.984 267 V HN 0.814 nan 8.190 nan 0.000 0.478 268 A N 4.617 127.509 122.820 0.119 0.000 2.540 268 A HA 0.623 4.942 4.320 -0.001 0.000 0.340 268 A C 0.882 178.425 177.584 -0.068 0.000 1.424 268 A CA -0.138 51.877 52.037 -0.037 0.000 0.940 268 A CB -0.022 18.763 19.000 -0.358 0.000 1.149 268 A HN 1.073 nan 8.150 nan 0.000 0.505 269 G N 2.051 110.898 108.800 0.077 0.000 2.151 269 G HA2 0.295 4.254 3.960 -0.001 0.000 0.269 269 G HA3 0.295 4.254 3.960 -0.001 0.000 0.269 269 G C -0.034 174.842 174.900 -0.040 0.000 1.069 269 G CA 0.172 45.322 45.100 0.082 0.000 1.080 269 G HN 0.702 nan 8.290 nan 0.000 0.405 270 L N 5.158 126.344 121.223 -0.061 0.000 2.292 270 L HA 0.272 4.611 4.340 -0.001 0.000 0.284 270 L C -1.734 175.103 176.870 -0.054 0.000 1.065 270 L CA -1.903 52.887 54.840 -0.083 0.000 0.806 270 L CB 1.704 43.704 42.059 -0.098 0.000 1.175 270 L HN 0.296 nan 8.230 nan 0.000 0.431 271 P HA 0.024 nan 4.420 nan 0.000 0.267 271 P C -0.439 176.844 177.300 -0.028 0.000 1.200 271 P CA -0.245 62.838 63.100 -0.028 0.000 0.772 271 P CB 0.434 32.120 31.700 -0.024 0.000 0.855 272 K N 1.522 121.909 120.400 -0.021 0.000 2.440 272 K HA 0.089 4.408 4.320 -0.001 0.000 0.270 272 K C 0.702 177.292 176.600 -0.017 0.000 0.980 272 K CA 0.269 56.542 56.287 -0.023 0.000 0.953 272 K CB -0.103 32.389 32.500 -0.013 0.000 0.925 272 K HN 0.578 nan 8.250 nan 0.000 0.497 273 S N 2.119 117.804 115.700 -0.025 0.000 2.626 273 S HA 0.598 5.067 4.470 -0.001 0.000 0.257 273 S C -0.054 174.557 174.600 0.019 0.000 1.288 273 S CA -0.288 57.900 58.200 -0.019 0.000 0.980 273 S CB 0.970 64.140 63.200 -0.051 0.000 0.975 273 S HN 0.689 nan 8.310 nan 0.000 0.577 278 H N 1.605 120.660 119.070 -0.026 0.000 2.544 278 H HA 0.423 4.978 4.556 -0.002 0.000 0.365 278 H C 0.812 176.148 175.328 0.014 0.000 1.268 278 H CA -0.312 55.731 56.048 -0.008 0.000 1.400 278 H CB 0.782 30.557 29.762 0.022 0.000 1.538 278 H HN 0.718 nan 8.280 nan 0.000 0.597 279 L N 1.111 122.439 121.223 0.175 0.000 2.056 279 L HA -0.107 4.232 4.340 -0.001 0.000 0.207 279 L C 1.525 178.499 176.870 0.174 0.000 1.078 279 L CA 1.675 56.588 54.840 0.122 0.000 0.749 279 L CB -0.708 41.415 42.059 0.106 0.000 0.901 279 L HN 0.830 nan 8.230 nan 0.000 0.433 280 D N -2.304 118.198 120.400 0.168 0.000 2.379 280 D HA -0.123 4.516 4.640 -0.001 0.000 0.243 280 D C 1.253 177.570 176.300 0.028 0.000 1.088 280 D CA 0.874 54.907 54.000 0.055 0.000 0.925 280 D CB -0.463 40.343 40.800 0.011 0.000 0.888 280 D HN 0.329 nan 8.370 nan 0.000 0.529 281 T N -0.730 113.877 114.554 0.089 0.000 3.022 281 T HA 0.086 4.435 4.350 -0.001 0.000 0.250 281 T C 1.325 176.068 174.700 0.071 0.000 1.060 281 T CA 0.647 62.783 62.100 0.061 0.000 1.013 281 T CB 0.519 69.433 68.868 0.076 0.000 0.982 281 T HN 0.268 nan 8.240 nan 0.000 0.508 282 V N -1.825 118.173 119.914 0.140 0.000 3.276 282 V HA 0.613 4.732 4.120 -0.001 0.000 0.319 282 V C -0.550 175.722 176.094 0.296 0.000 1.476 282 V CA -0.732 61.709 62.300 0.233 0.000 1.097 282 V CB -0.148 31.838 31.823 0.272 0.000 0.988 282 V HN 0.198 nan 8.190 nan 0.000 0.473 283 F N 0.418 120.381 119.950 0.022 0.000 2.670 283 F HA 0.756 5.282 4.527 -0.002 0.000 0.332 283 F C -1.084 174.675 175.800 -0.068 0.000 1.179 283 F CA -0.117 57.883 58.000 0.000 0.000 1.076 283 F CB 1.596 40.636 39.000 0.067 0.000 1.322 283 F HN -0.023 nan 8.300 nan 0.000 0.515 284 S N 5.159 120.459 115.700 -0.667 0.000 2.540 284 S HA 0.605 5.074 4.470 -0.001 0.000 0.275 284 S C -1.371 172.841 174.600 -0.647 0.000 1.123 284 S CA -0.514 57.338 58.200 -0.581 0.000 0.907 284 S CB 1.480 64.489 63.200 -0.320 0.000 1.081 284 S HN 0.432 nan 8.310 nan 0.000 0.476 285 F N 0.999 120.700 119.950 -0.414 0.000 2.410 285 F HA 0.293 4.819 4.527 -0.002 0.000 0.348 285 F C 1.094 176.806 175.800 -0.146 0.000 1.106 285 F CA -0.220 57.625 58.000 -0.259 0.000 1.163 285 F CB 0.706 39.620 39.000 -0.143 0.000 1.129 285 F HN 0.642 nan 8.300 nan 0.000 0.516 286 C N 0.850 120.185 119.300 0.058 0.000 3.364 286 C HA 0.283 4.742 4.460 -0.001 0.000 0.340 286 C C 0.041 175.065 174.990 0.057 0.000 1.336 286 C CA 0.030 59.067 59.018 0.031 0.000 1.778 286 C CB -0.412 27.312 27.740 -0.026 0.000 2.398 286 C HN 0.825 nan 8.230 nan 0.000 0.667 287 D N -1.258 119.203 120.400 0.101 0.000 2.692 287 D HA 0.183 4.822 4.640 -0.001 0.000 0.303 287 D C 0.629 177.008 176.300 0.132 0.000 1.278 287 D CA -0.654 53.396 54.000 0.083 0.000 0.852 287 D CB 0.783 41.611 40.800 0.047 0.000 1.375 287 D HN -0.147 nan 8.370 nan 0.000 0.453 288 R N -0.030 120.516 120.500 0.078 0.000 2.159 288 R HA -0.216 4.123 4.340 -0.001 0.000 0.249 288 R C 0.515 176.893 176.300 0.131 0.000 1.136 288 R CA 2.788 58.929 56.100 0.068 0.000 0.951 288 R CB -0.046 30.278 30.300 0.040 0.000 0.876 288 R HN 0.457 nan 8.270 nan 0.000 0.440 289 D N -1.220 119.254 120.400 0.123 0.000 2.571 289 D HA 0.064 4.703 4.640 -0.001 0.000 0.239 289 D C -0.350 176.005 176.300 0.091 0.000 1.267 289 D CA -0.223 53.854 54.000 0.129 0.000 0.823 289 D CB 0.129 40.974 40.800 0.073 0.000 1.056 289 D HN 0.073 nan 8.370 nan 0.000 0.494 290 L N 1.576 122.853 121.223 0.090 0.000 2.365 290 L HA 0.660 4.999 4.340 -0.001 0.000 0.273 290 L C -1.098 175.699 176.870 -0.121 0.000 1.000 290 L CA -0.869 53.967 54.840 -0.008 0.000 0.819 290 L CB 1.855 43.913 42.059 -0.002 0.000 1.284 290 L HN -0.000 nan 8.230 nan 0.000 0.418 291 V N 0.897 120.668 119.914 -0.239 0.000 2.925 291 V HA 0.740 4.859 4.120 -0.001 0.000 0.311 291 V C -0.108 175.822 176.094 -0.273 0.000 1.104 291 V CA -0.524 61.502 62.300 -0.456 0.000 0.954 291 V CB 1.738 33.059 31.823 -0.837 0.000 1.022 291 V HN 0.864 nan 8.190 nan 0.000 0.427 292 T N 0.605 114.993 114.554 -0.277 0.000 2.922 292 T HA 0.828 5.177 4.350 -0.001 0.000 0.285 292 T C -0.427 174.235 174.700 -0.064 0.000 1.005 292 T CA -0.693 61.330 62.100 -0.129 0.000 1.061 292 T CB 1.691 70.497 68.868 -0.103 0.000 1.007 292 T HN 1.051 nan 8.240 nan 0.000 0.502 293 V N 2.074 122.015 119.914 0.045 0.000 2.888 293 V HA 0.510 4.629 4.120 -0.001 0.000 0.309 293 V C -1.488 174.727 176.094 0.201 0.000 1.114 293 V CA -1.025 61.368 62.300 0.155 0.000 0.940 293 V CB 2.249 34.166 31.823 0.155 0.000 1.021 293 V HN 0.929 nan 8.190 nan 0.000 0.426 294 F N 7.877 127.867 119.950 0.068 0.000 2.300 294 F HA 0.530 5.057 4.527 -0.001 0.000 0.364 294 F C -1.711 174.125 175.800 0.060 0.000 1.090 294 F CA -2.725 55.309 58.000 0.056 0.000 1.200 294 F CB 1.333 40.379 39.000 0.075 0.000 1.493 294 F HN 0.344 nan 8.300 nan 0.000 0.518 295 P HA -0.314 nan 4.420 nan 0.000 0.224 295 P C 1.237 178.328 177.300 -0.348 0.000 1.153 295 P CA 2.416 65.380 63.100 -0.228 0.000 0.947 295 P CB 0.314 31.917 31.700 -0.162 0.000 0.790 296 E N -1.209 118.619 120.200 -0.620 0.000 2.085 296 E HA -0.140 4.209 4.350 -0.001 0.000 0.194 296 E C 1.951 178.354 176.600 -0.329 0.000 0.994 296 E CA 1.275 57.397 56.400 -0.462 0.000 0.801 296 E CB -0.829 28.575 29.700 -0.492 0.000 0.743 296 E HN 0.074 nan 8.360 nan 0.000 0.453 297 V N -0.317 119.369 119.914 -0.380 0.000 2.535 297 V HA -0.130 3.989 4.120 -0.001 0.000 0.246 297 V C 2.100 178.137 176.094 -0.096 0.000 1.045 297 V CA 0.863 63.106 62.300 -0.096 0.000 1.058 297 V CB -0.040 31.858 31.823 0.126 0.000 0.689 297 V HN 0.126 nan 8.190 nan 0.000 0.461 298 V N 1.624 121.483 119.914 -0.091 0.000 2.407 298 V HA -0.245 3.874 4.120 -0.001 0.000 0.248 298 V C 2.377 178.432 176.094 -0.064 0.000 1.055 298 V CA 2.218 64.479 62.300 -0.065 0.000 1.049 298 V CB -0.891 30.953 31.823 0.035 0.000 0.662 298 V HN 0.759 nan 8.190 nan 0.000 0.455 299 K N -0.193 120.162 120.400 -0.074 0.000 2.555 299 K HA -0.055 4.264 4.320 -0.001 0.000 0.193 299 K C 1.253 177.819 176.600 -0.057 0.000 1.032 299 K CA 0.961 57.216 56.287 -0.053 0.000 1.004 299 K CB 0.018 32.483 32.500 -0.058 0.000 0.804 299 K HN 0.317 nan 8.250 nan 0.000 0.496 300 E N 0.913 121.068 120.200 -0.075 0.000 2.476 300 E HA 0.200 4.549 4.350 -0.001 0.000 0.199 300 E C 0.298 176.850 176.600 -0.080 0.000 1.021 300 E CA -0.139 56.222 56.400 -0.066 0.000 0.907 300 E CB 0.302 29.966 29.700 -0.059 0.000 0.974 300 E HN 0.345 nan 8.360 nan 0.000 0.489 301 I N 1.758 122.252 120.570 -0.125 0.000 2.618 301 I HA -0.037 4.132 4.170 -0.001 0.000 0.284 301 I C 0.111 176.160 176.117 -0.112 0.000 1.146 301 I CA -0.037 61.150 61.300 -0.189 0.000 1.425 301 I CB 0.815 38.536 38.000 -0.465 0.000 1.383 301 I HN -0.315 nan 8.210 nan 0.000 0.562 302 V N 8.976 128.843 119.914 -0.079 0.000 2.293 302 V HA 0.248 4.367 4.120 -0.001 0.000 0.275 302 V C -1.884 174.124 176.094 -0.143 0.000 1.021 302 V CA -1.616 60.621 62.300 -0.106 0.000 0.815 302 V CB 0.884 32.666 31.823 -0.067 0.000 1.025 302 V HN 0.612 nan 8.190 nan 0.000 0.448 303 P HA 0.327 nan 4.420 nan 0.000 0.272 303 P C -1.114 175.964 177.300 -0.370 0.000 1.223 303 P CA -0.081 63.003 63.100 -0.027 0.000 0.784 303 P CB 0.809 32.571 31.700 0.104 0.000 0.923 304 F N -0.569 119.426 119.950 0.075 0.000 2.588 304 F HA 0.198 4.724 4.527 -0.002 0.000 0.318 304 F C 0.154 175.995 175.800 0.068 0.000 1.155 304 F CA -0.431 57.603 58.000 0.057 0.000 0.967 304 F CB 1.840 40.866 39.000 0.043 0.000 1.236 304 F HN 0.066 nan 8.300 nan 0.000 0.455 305 S N 3.677 119.504 115.700 0.210 0.000 2.475 305 S HA 0.552 5.021 4.470 -0.001 0.000 0.281 305 S C -0.978 173.728 174.600 0.178 0.000 1.198 305 S CA -0.424 57.873 58.200 0.162 0.000 1.063 305 S CB 1.117 64.374 63.200 0.096 0.000 0.972 305 S HN 0.444 nan 8.310 nan 0.000 0.486 306 L N 5.078 126.419 121.223 0.197 0.000 2.294 306 L HA 0.575 4.915 4.340 -0.001 0.000 0.283 306 L C -0.373 176.685 176.870 0.313 0.000 1.015 306 L CA -0.033 54.950 54.840 0.239 0.000 0.831 306 L CB 0.522 42.709 42.059 0.213 0.000 1.217 306 L HN 0.555 nan 8.230 nan 0.000 0.420 307 R N 4.363 124.959 120.500 0.159 0.000 2.892 307 R HA 0.701 5.040 4.340 -0.001 0.000 0.265 307 R C -2.482 173.637 176.300 -0.302 0.000 1.025 307 R CA -1.835 54.193 56.100 -0.120 0.000 0.982 307 R CB 1.094 31.320 30.300 -0.123 0.000 1.185 307 R HN 0.369 nan 8.270 nan 0.000 0.484 308 P HA 0.080 nan 4.420 nan 0.000 0.271 308 P C -1.168 175.988 177.300 -0.239 0.000 1.244 308 P CA 0.243 63.013 63.100 -0.549 0.000 0.793 308 P CB 0.467 31.784 31.700 -0.638 0.000 0.984 309 D N 0.127 120.434 120.400 -0.154 0.000 2.301 309 D HA 0.120 4.759 4.640 -0.001 0.000 0.203 309 D C -2.454 173.775 176.300 -0.118 0.000 1.300 309 D CA -1.257 52.664 54.000 -0.131 0.000 0.899 309 D CB 0.676 41.397 40.800 -0.131 0.000 1.597 309 D HN -0.050 nan 8.370 nan 0.000 0.538 310 P HA -0.105 nan 4.420 nan 0.000 0.217 310 P C 1.468 178.720 177.300 -0.079 0.000 1.150 310 P CA 0.952 64.010 63.100 -0.071 0.000 0.832 310 P CB 0.328 31.995 31.700 -0.055 0.000 0.787 311 S N -0.939 114.711 115.700 -0.084 0.000 2.440 311 S HA -0.115 4.354 4.470 -0.001 0.000 0.240 311 S C 1.182 175.714 174.600 -0.113 0.000 1.014 311 S CA 0.867 59.019 58.200 -0.080 0.000 0.980 311 S CB -0.940 62.217 63.200 -0.071 0.000 0.775 311 S HN 0.104 nan 8.310 nan 0.000 0.499 312 S N 1.122 116.711 115.700 -0.185 0.000 2.513 312 S HA 0.419 4.888 4.470 -0.001 0.000 0.276 312 S C -1.725 172.718 174.600 -0.261 0.000 1.254 312 S CA -1.593 56.410 58.200 -0.329 0.000 1.053 312 S CB 1.115 63.937 63.200 -0.631 0.000 0.958 312 S HN 0.164 nan 8.310 nan 0.000 0.491 313 P HA -0.092 nan 4.420 nan 0.000 0.218 313 P C 0.289 177.639 177.300 0.083 0.000 1.146 313 P CA 1.298 64.407 63.100 0.015 0.000 0.813 313 P CB -0.134 31.639 31.700 0.122 0.000 0.778 314 Y N -4.383 115.932 120.300 0.025 0.000 2.467 314 Y HA 0.600 5.149 4.550 -0.001 0.000 0.250 314 Y C 1.430 177.358 175.900 0.047 0.000 1.155 314 Y CA -0.143 57.975 58.100 0.031 0.000 1.249 314 Y CB -0.565 37.910 38.460 0.025 0.000 1.146 314 Y HN -0.041 nan 8.280 nan 0.000 0.524 315 G N 0.775 109.461 108.800 -0.190 0.000 2.143 315 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.249 315 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.249 315 G C -0.316 174.549 174.900 -0.058 0.000 0.981 315 G CA 0.501 45.547 45.100 -0.090 0.000 0.665 315 G HN 0.410 nan 8.290 nan 0.000 0.528 316 M N -0.116 119.368 119.600 -0.193 0.000 2.569 316 M HA 0.469 4.948 4.480 -0.001 0.000 0.279 316 M C -0.837 175.419 176.300 -0.073 0.000 1.253 316 M CA -0.957 54.351 55.300 0.012 0.000 0.867 316 M CB 2.473 35.245 32.600 0.287 0.000 1.727 316 M HN 0.291 nan 8.290 nan 0.000 0.467 317 N N 1.326 120.051 118.700 0.041 0.000 2.277 317 N HA 0.670 5.409 4.740 -0.001 0.000 0.286 317 N C -2.352 173.227 175.510 0.115 0.000 1.140 317 N CA -0.511 52.572 53.050 0.054 0.000 0.799 317 N CB 2.864 41.346 38.487 -0.009 0.000 1.596 317 N HN 0.667 nan 8.380 nan 0.000 0.473 318 I N 0.802 121.452 120.570 0.133 0.000 2.498 318 I HA 0.526 4.695 4.170 -0.001 0.000 0.290 318 I C -1.030 175.189 176.117 0.169 0.000 1.032 318 I CA -0.519 60.874 61.300 0.154 0.000 1.073 318 I CB 1.347 39.424 38.000 0.129 0.000 1.251 318 I HN 0.536 nan 8.210 nan 0.000 0.426 319 R N 6.088 126.704 120.500 0.194 0.000 2.686 319 R HA 0.531 4.870 4.340 -0.001 0.000 0.286 319 R C -0.729 175.701 176.300 0.216 0.000 0.969 319 R CA -1.045 55.162 56.100 0.178 0.000 0.898 319 R CB 1.888 32.242 30.300 0.091 0.000 1.183 319 R HN 0.606 nan 8.270 nan 0.000 0.456 320 R N 1.722 122.321 120.500 0.165 0.000 2.390 320 R HA 0.087 4.426 4.340 -0.001 0.000 0.291 320 R C -0.537 175.652 176.300 -0.186 0.000 1.070 320 R CA -0.098 55.887 56.100 -0.191 0.000 1.014 320 R CB 0.812 31.036 30.300 -0.126 0.000 1.007 320 R HN 0.518 nan 8.270 nan 0.000 0.466 321 E N 3.164 123.194 120.200 -0.282 0.000 2.191 321 E HA 0.092 4.441 4.350 -0.001 0.000 0.274 321 E C -0.272 176.237 176.600 -0.152 0.000 0.948 321 E CA -0.591 55.717 56.400 -0.154 0.000 0.802 321 E CB 1.822 31.456 29.700 -0.110 0.000 1.137 321 E HN 0.597 nan 8.360 nan 0.000 0.397 322 E N 0.970 121.115 120.200 -0.092 0.000 2.474 322 E HA 0.062 4.411 4.350 -0.001 0.000 0.195 322 E C -0.334 176.233 176.600 -0.056 0.000 1.039 322 E CA 0.157 56.514 56.400 -0.073 0.000 0.881 322 E CB 0.456 30.127 29.700 -0.050 0.000 0.970 322 E HN 0.262 nan 8.360 nan 0.000 0.486 323 K N 1.588 121.955 120.400 -0.055 0.000 2.205 323 K HA 0.126 4.445 4.320 -0.001 0.000 0.279 323 K C 0.397 176.976 176.600 -0.035 0.000 1.027 323 K CA -0.200 56.062 56.287 -0.042 0.000 0.932 323 K CB 0.983 33.458 32.500 -0.043 0.000 1.032 323 K HN 0.001 nan 8.250 nan 0.000 0.466 324 T N -0.067 114.475 114.554 -0.021 0.000 2.939 324 T HA -0.109 4.240 4.350 -0.001 0.000 0.319 324 T C 1.169 175.883 174.700 0.024 0.000 1.082 324 T CA -0.279 61.824 62.100 0.005 0.000 1.133 324 T CB 0.176 69.049 68.868 0.007 0.000 1.019 324 T HN 0.515 nan 8.240 nan 0.000 0.548 325 F N 2.548 122.433 119.950 -0.108 0.000 2.087 325 F HA -0.151 4.375 4.527 -0.001 0.000 0.299 325 F C 2.004 177.728 175.800 -0.127 0.000 1.100 325 F CA 1.644 59.561 58.000 -0.138 0.000 1.226 325 F CB -0.601 38.283 39.000 -0.195 0.000 0.983 325 F HN 0.590 nan 8.300 nan 0.000 0.479 326 L N -0.121 121.034 121.223 -0.114 0.000 2.127 326 L HA -0.241 4.098 4.340 -0.001 0.000 0.211 326 L C 2.378 179.154 176.870 -0.158 0.000 1.089 326 L CA 1.842 56.579 54.840 -0.172 0.000 0.757 326 L CB -0.751 41.308 42.059 -0.001 0.000 0.899 326 L HN 0.291 nan 8.230 nan 0.000 0.434 327 E N -0.567 119.568 120.200 -0.109 0.000 2.046 327 E HA -0.164 4.185 4.350 -0.001 0.000 0.190 327 E C 2.280 178.815 176.600 -0.109 0.000 0.982 327 E CA 1.073 57.426 56.400 -0.079 0.000 0.800 327 E CB -0.161 29.510 29.700 -0.049 0.000 0.756 327 E HN 0.213 nan 8.360 nan 0.000 0.449 328 V N 1.466 121.291 119.914 -0.149 0.000 2.278 328 V HA -0.275 3.844 4.120 -0.001 0.000 0.251 328 V C 2.373 178.362 176.094 -0.174 0.000 1.062 328 V CA 1.622 63.834 62.300 -0.147 0.000 1.038 328 V CB -0.453 31.284 31.823 -0.143 0.000 0.646 328 V HN 0.139 nan 8.190 nan 0.000 0.447 329 V N -0.109 119.614 119.914 -0.318 0.000 2.358 329 V HA -0.194 3.925 4.120 -0.001 0.000 0.246 329 V C 2.628 178.709 176.094 -0.022 0.000 1.047 329 V CA 1.733 63.914 62.300 -0.198 0.000 1.035 329 V CB -1.149 30.503 31.823 -0.284 0.000 0.658 329 V HN 0.557 nan 8.190 nan 0.000 0.452 330 A N 0.087 122.884 122.820 -0.037 0.000 1.841 330 A HA -0.314 4.005 4.320 -0.001 0.000 0.216 330 A C 2.201 179.792 177.584 0.012 0.000 1.199 330 A CA 2.277 54.324 52.037 0.017 0.000 0.621 330 A CB -0.742 18.256 19.000 -0.003 0.000 0.835 330 A HN 0.541 nan 8.150 nan 0.000 0.445 331 E N 0.002 120.194 120.200 -0.014 0.000 2.114 331 E HA -0.208 4.142 4.350 -0.001 0.000 0.199 331 E C 2.185 178.786 176.600 0.002 0.000 1.008 331 E CA 1.913 58.307 56.400 -0.009 0.000 0.810 331 E CB -0.174 29.513 29.700 -0.021 0.000 0.739 331 E HN 0.752 nan 8.360 nan 0.000 0.456 332 S N -0.691 115.010 115.700 0.003 0.000 2.515 332 S HA -0.026 4.443 4.470 -0.001 0.000 0.231 332 S C 1.560 176.181 174.600 0.034 0.000 0.987 332 S CA 0.416 58.627 58.200 0.019 0.000 0.936 332 S CB 0.015 63.230 63.200 0.026 0.000 0.766 332 S HN 0.280 nan 8.310 nan 0.000 0.528 333 L N 0.595 121.844 121.223 0.043 0.000 2.640 333 L HA 0.376 4.715 4.340 -0.001 0.000 0.230 333 L C 1.634 178.526 176.870 0.036 0.000 1.123 333 L CA 0.284 55.154 54.840 0.050 0.000 0.900 333 L CB -0.077 42.033 42.059 0.085 0.000 1.146 333 L HN 0.557 nan 8.230 nan 0.000 0.484 334 G N 0.832 109.647 108.800 0.025 0.000 2.153 334 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.252 334 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.252 334 G C 0.110 175.021 174.900 0.019 0.000 0.994 334 G CA 0.071 45.181 45.100 0.017 0.000 0.698 334 G HN 0.249 nan 8.290 nan 0.000 0.521 335 L N -0.562 120.677 121.223 0.026 0.000 2.343 335 L HA 0.464 4.803 4.340 -0.001 0.000 0.275 335 L C 1.757 178.637 176.870 0.016 0.000 1.056 335 L CA -0.494 54.362 54.840 0.027 0.000 0.804 335 L CB 1.253 43.339 42.059 0.044 0.000 1.203 335 L HN 0.104 nan 8.230 nan 0.000 0.440 336 K N 1.741 122.149 120.400 0.013 0.000 2.057 336 K HA -0.118 4.201 4.320 -0.001 0.000 0.207 336 K C -0.133 176.471 176.600 0.006 0.000 1.049 336 K CA 1.508 57.799 56.287 0.007 0.000 0.931 336 K CB 0.279 32.783 32.500 0.006 0.000 0.714 336 K HN 0.713 nan 8.250 nan 0.000 0.440 337 K N -1.375 119.032 120.400 0.012 0.000 2.703 337 K HA 0.234 4.554 4.320 -0.001 0.000 0.285 337 K C -1.516 175.096 176.600 0.020 0.000 1.014 337 K CA -0.785 55.508 56.287 0.010 0.000 0.858 337 K CB 0.534 33.036 32.500 0.004 0.000 1.467 337 K HN -0.114 nan 8.250 nan 0.000 0.383 338 L N 2.194 123.429 121.223 0.019 0.000 2.326 338 L HA 0.463 4.802 4.340 -0.001 0.000 0.278 338 L C 0.279 177.153 176.870 0.007 0.000 1.092 338 L CA -0.779 54.074 54.840 0.022 0.000 0.810 338 L CB 1.058 43.128 42.059 0.019 0.000 1.153 338 L HN 0.491 nan 8.230 nan 0.000 0.439 339 R N 1.901 122.403 120.500 0.004 0.000 2.491 339 R HA 0.403 4.742 4.340 -0.001 0.000 0.283 339 R C -0.956 175.330 176.300 -0.023 0.000 1.072 339 R CA -0.311 55.785 56.100 -0.007 0.000 1.048 339 R CB 0.979 31.275 30.300 -0.006 0.000 0.983 339 R HN 0.320 nan 8.270 nan 0.000 0.450 340 V N 3.788 123.692 119.914 -0.017 0.000 2.604 340 V HA 0.350 4.469 4.120 -0.001 0.000 0.305 340 V C -0.422 175.660 176.094 -0.020 0.000 1.043 340 V CA -0.821 61.467 62.300 -0.020 0.000 0.888 340 V CB 2.242 34.069 31.823 0.006 0.000 0.995 340 V HN 0.422 nan 8.190 nan 0.000 0.429 341 V N 3.757 123.652 119.914 -0.031 0.000 2.407 341 V HA 0.412 4.531 4.120 -0.001 0.000 0.291 341 V C -0.106 175.987 176.094 -0.002 0.000 1.018 341 V CA -0.694 61.590 62.300 -0.026 0.000 0.842 341 V CB 1.590 33.383 31.823 -0.052 0.000 0.996 341 V HN 0.916 nan 8.190 nan 0.000 0.426 342 E N 2.989 123.203 120.200 0.024 0.000 2.259 342 E HA 0.488 4.837 4.350 -0.001 0.000 0.281 342 E C 0.156 176.793 176.600 0.060 0.000 1.027 342 E CA -0.293 56.135 56.400 0.048 0.000 0.838 342 E CB 1.679 31.406 29.700 0.044 0.000 1.066 342 E HN 0.847 nan 8.360 nan 0.000 0.401 343 T N -0.386 114.212 114.554 0.072 0.000 2.864 343 T HA 0.813 5.162 4.350 -0.001 0.000 0.276 343 T C 0.657 175.362 174.700 0.008 0.000 1.006 343 T CA -0.205 61.898 62.100 0.006 0.000 0.970 343 T CB 1.420 70.266 68.868 -0.037 0.000 1.420 343 T HN 0.740 nan 8.240 nan 0.000 0.601 350 A N 0.893 123.725 122.820 0.020 0.000 1.982 350 A HA 0.569 4.888 4.320 -0.001 0.000 0.217 350 A C 0.933 178.546 177.584 0.048 0.000 1.457 350 A CA 1.405 53.488 52.037 0.075 0.000 0.654 350 A CB 0.036 19.179 19.000 0.238 0.000 1.150 350 A HN 0.891 nan 8.150 nan 0.000 0.509 351 E N -1.675 118.524 120.200 -0.002 0.000 2.597 351 E HA 0.189 4.539 4.350 -0.001 0.000 0.150 351 E C 0.099 176.622 176.600 -0.129 0.000 0.871 351 E CA -0.471 55.922 56.400 -0.011 0.000 1.364 351 E CB -0.302 29.444 29.700 0.076 0.000 1.061 351 E HN 0.342 nan 8.360 nan 0.000 0.514 352 R N 1.223 121.491 120.500 -0.387 0.000 2.709 352 R HA -0.083 4.256 4.340 -0.001 0.000 0.272 352 R C 0.814 176.940 176.300 -0.290 0.000 0.977 352 R CA 1.208 56.917 56.100 -0.651 0.000 1.105 352 R CB 0.259 30.199 30.300 -0.601 0.000 0.956 352 R HN 0.273 nan 8.270 nan 0.000 0.437 353 E N -0.051 120.002 120.200 -0.245 0.000 2.399 353 E HA 0.001 4.350 4.350 -0.001 0.000 0.205 353 E C -0.437 176.131 176.600 -0.053 0.000 0.906 353 E CA 0.207 56.552 56.400 -0.091 0.000 0.998 353 E CB 0.647 30.329 29.700 -0.030 0.000 1.002 353 E HN 0.578 nan 8.360 nan 0.000 0.501 354 Q N -1.905 117.853 119.800 -0.071 0.000 2.804 354 Q HA 0.165 4.504 4.340 -0.001 0.000 0.302 354 Q C -1.404 174.611 176.000 0.025 0.000 0.885 354 Q CA -1.007 54.804 55.803 0.014 0.000 0.759 354 Q CB 0.343 29.110 28.738 0.048 0.000 1.465 354 Q HN 0.011 nan 8.270 nan 0.000 0.432 355 W N 2.568 123.853 121.300 -0.026 0.000 2.231 355 W HA 0.274 4.933 4.660 -0.001 0.000 0.341 355 W C -0.495 176.026 176.519 0.005 0.000 1.298 355 W CA 1.727 59.067 57.345 -0.009 0.000 1.266 355 W CB 0.719 30.178 29.460 -0.001 0.000 1.172 355 W HN 0.676 nan 8.180 nan 0.000 0.568 356 D N 4.284 124.195 120.400 -0.815 0.000 2.927 356 D HA 0.071 4.710 4.640 -0.001 0.000 0.219 356 D C -1.869 173.930 176.300 -0.835 0.000 1.248 356 D CA -0.494 53.186 54.000 -0.534 0.000 0.861 356 D CB 1.882 42.560 40.800 -0.203 0.000 1.677 356 D HN 0.386 nan 8.370 nan 0.000 0.511 357 D N 2.252 122.383 120.400 -0.448 0.000 2.412 357 D HA 0.306 4.946 4.640 -0.001 0.000 0.276 357 D C 0.272 176.508 176.300 -0.106 0.000 1.196 357 D CA -0.462 53.336 54.000 -0.338 0.000 0.905 357 D CB 0.799 41.501 40.800 -0.162 0.000 1.081 357 D HN 0.576 nan 8.370 nan 0.000 0.502 358 G N 2.365 111.106 108.800 -0.098 0.000 3.440 358 G HA2 0.018 3.977 3.960 -0.001 0.000 0.263 358 G HA3 0.018 3.977 3.960 -0.001 0.000 0.263 358 G C 0.571 175.438 174.900 -0.056 0.000 1.236 358 G CA -0.306 44.765 45.100 -0.047 0.000 0.927 358 G HN 0.294 nan 8.290 nan 0.000 0.530 359 N N 0.254 118.921 118.700 -0.056 0.000 2.408 359 N HA 0.255 4.994 4.740 -0.001 0.000 0.260 359 N C 0.849 176.318 175.510 -0.069 0.000 1.242 359 N CA -0.418 52.596 53.050 -0.060 0.000 0.959 359 N CB 0.365 38.837 38.487 -0.026 0.000 1.201 359 N HN 0.140 nan 8.380 nan 0.000 0.511 360 N N -0.771 117.870 118.700 -0.098 0.000 2.869 360 N HA -0.166 4.573 4.740 -0.001 0.000 0.249 360 N C -0.756 174.713 175.510 -0.069 0.000 1.104 360 N CA 0.138 53.140 53.050 -0.081 0.000 0.760 360 N CB -0.816 37.645 38.487 -0.042 0.000 1.108 360 N HN 0.295 nan 8.380 nan 0.000 0.555 361 V N -2.027 117.842 119.914 -0.075 0.000 3.083 361 V HA 0.739 4.858 4.120 -0.001 0.000 0.306 361 V C 0.768 176.902 176.094 0.067 0.000 1.077 361 V CA -0.415 61.857 62.300 -0.046 0.000 1.073 361 V CB 1.923 33.721 31.823 -0.042 0.000 1.081 361 V HN -0.014 nan 8.190 nan 0.000 0.474 362 V N 2.449 122.425 119.914 0.103 0.000 2.680 362 V HA 0.557 4.676 4.120 -0.001 0.000 0.309 362 V C -0.011 176.151 176.094 0.112 0.000 1.052 362 V CA -0.431 61.980 62.300 0.184 0.000 0.908 362 V CB 1.476 33.407 31.823 0.180 0.000 1.001 362 V HN 1.280 nan 8.190 nan 0.000 0.431 363 C N 5.992 125.358 119.300 0.109 0.000 2.466 363 C HA 0.406 4.865 4.460 -0.001 0.000 0.379 363 C C 1.628 176.637 174.990 0.031 0.000 1.251 363 C CA -0.411 58.644 59.018 0.060 0.000 2.263 363 C CB 0.554 28.329 27.740 0.058 0.000 2.511 363 C HN 0.933 nan 8.230 nan 0.000 0.573 364 L N 0.988 122.218 121.223 0.011 0.000 2.425 364 L HA 0.227 4.566 4.340 -0.001 0.000 0.215 364 L C 0.883 177.743 176.870 -0.015 0.000 1.065 364 L CA 0.686 55.517 54.840 -0.015 0.000 0.842 364 L CB -0.227 41.817 42.059 -0.025 0.000 1.033 364 L HN 0.870 nan 8.230 nan 0.000 0.474 365 E N -1.711 118.486 120.200 -0.004 0.000 2.422 365 E HA 0.318 4.667 4.350 -0.001 0.000 0.280 365 E C -2.892 173.710 176.600 0.004 0.000 1.091 365 E CA -2.131 54.266 56.400 -0.004 0.000 0.849 365 E CB 0.787 30.480 29.700 -0.010 0.000 1.353 365 E HN -0.334 nan 8.360 nan 0.000 0.449 366 P HA 0.013 nan 4.420 nan 0.000 0.260 366 P C 0.692 177.997 177.300 0.009 0.000 1.172 366 P CA 2.435 65.541 63.100 0.010 0.000 0.760 366 P CB 0.207 31.912 31.700 0.008 0.000 0.773 367 G N 1.604 110.412 108.800 0.012 0.000 2.179 367 G HA2 -0.198 3.761 3.960 -0.001 0.000 0.260 367 G HA3 -0.198 3.761 3.960 -0.001 0.000 0.260 367 G C -0.088 174.813 174.900 0.002 0.000 0.977 367 G CA 0.029 45.133 45.100 0.006 0.000 0.641 367 G HN 0.532 nan 8.290 nan 0.000 0.533 368 V N -0.059 119.858 119.914 0.005 0.000 2.577 368 V HA 0.797 4.916 4.120 -0.001 0.000 0.303 368 V C -0.056 176.045 176.094 0.010 0.000 1.042 368 V CA -0.834 61.468 62.300 0.002 0.000 0.872 368 V CB 1.946 33.767 31.823 -0.004 0.000 0.998 368 V HN 0.309 nan 8.190 nan 0.000 0.423 369 V N 4.425 124.346 119.914 0.011 0.000 3.078 369 V HA 0.639 4.758 4.120 -0.001 0.000 0.311 369 V C -0.909 175.201 176.094 0.026 0.000 1.138 369 V CA -0.615 61.697 62.300 0.021 0.000 1.007 369 V CB 2.968 34.797 31.823 0.010 0.000 1.045 369 V HN 0.604 nan 8.190 nan 0.000 0.432 370 V N 2.384 122.325 119.914 0.045 0.000 2.444 370 V HA 0.894 5.013 4.120 -0.001 0.000 0.294 370 V C 0.421 176.502 176.094 -0.021 0.000 1.022 370 V CA 0.259 62.594 62.300 0.059 0.000 0.850 370 V CB 1.182 33.122 31.823 0.196 0.000 0.992 370 V HN 1.051 nan 8.190 nan 0.000 0.426 371 G N 2.829 111.593 108.800 -0.060 0.000 3.176 371 G HA2 0.622 4.581 3.960 -0.001 0.000 0.272 371 G HA3 0.622 4.581 3.960 -0.001 0.000 0.272 371 G C -1.712 173.121 174.900 -0.112 0.000 1.349 371 G CA -0.672 44.344 45.100 -0.140 0.000 0.953 371 G HN 0.426 nan 8.290 nan 0.000 0.559 372 Y N 0.557 120.837 120.300 -0.033 0.000 2.334 372 Y HA 0.198 4.747 4.550 -0.001 0.000 0.328 372 Y C 1.576 177.467 175.900 -0.014 0.000 1.130 372 Y CA -0.688 57.393 58.100 -0.032 0.000 1.163 372 Y CB 2.009 40.453 38.460 -0.026 0.000 1.207 372 Y HN 0.701 nan 8.280 nan 0.000 0.471 373 D N 1.443 121.959 120.400 0.194 0.000 2.182 373 D HA -0.246 4.393 4.640 -0.001 0.000 0.201 373 D C 1.540 177.887 176.300 0.078 0.000 0.986 373 D CA 1.411 55.470 54.000 0.100 0.000 0.847 373 D CB -0.255 40.588 40.800 0.072 0.000 0.942 373 D HN 0.695 nan 8.370 nan 0.000 0.467 374 R N 0.142 120.687 120.500 0.075 0.000 2.189 374 R HA 0.004 4.343 4.340 -0.001 0.000 0.223 374 R C 0.300 176.637 176.300 0.061 0.000 1.092 374 R CA 0.759 56.888 56.100 0.050 0.000 0.989 374 R CB -0.696 29.614 30.300 0.017 0.000 0.876 374 R HN -0.015 nan 8.270 nan 0.000 0.457 375 N N 1.999 120.745 118.700 0.076 0.000 3.331 375 N HA -0.017 4.722 4.740 -0.001 0.000 0.303 375 N C 0.482 176.022 175.510 0.049 0.000 1.326 375 N CA 0.593 53.676 53.050 0.055 0.000 1.207 375 N CB 1.194 39.708 38.487 0.046 0.000 1.477 375 N HN 0.393 nan 8.380 nan 0.000 0.541 376 T N -2.383 112.208 114.554 0.061 0.000 2.746 376 T HA -0.227 4.122 4.350 -0.001 0.000 0.267 376 T C 1.760 176.494 174.700 0.058 0.000 1.039 376 T CA 0.884 63.017 62.100 0.056 0.000 1.142 376 T CB -0.455 68.452 68.868 0.065 0.000 0.866 376 T HN 0.341 nan 8.240 nan 0.000 0.444 377 Y N 2.068 122.352 120.300 -0.027 0.000 2.145 377 Y HA -0.052 4.497 4.550 -0.002 0.000 0.286 377 Y C 2.816 178.691 175.900 -0.041 0.000 1.145 377 Y CA 1.870 59.949 58.100 -0.035 0.000 1.148 377 Y CB -0.768 37.661 38.460 -0.051 0.000 0.981 377 Y HN 0.228 nan 8.280 nan 0.000 0.507 378 T N 0.574 115.121 114.554 -0.011 0.000 2.737 378 T HA -0.145 4.204 4.350 -0.001 0.000 0.265 378 T C 1.571 176.208 174.700 -0.105 0.000 1.038 378 T CA 1.470 63.523 62.100 -0.078 0.000 1.144 378 T CB -0.280 68.572 68.868 -0.027 0.000 0.866 378 T HN 0.348 nan 8.240 nan 0.000 0.434 379 N N 0.859 119.522 118.700 -0.062 0.000 2.289 379 N HA -0.052 4.687 4.740 -0.001 0.000 0.184 379 N C 1.899 177.360 175.510 -0.082 0.000 1.016 379 N CA 0.979 53.996 53.050 -0.055 0.000 0.872 379 N CB -0.607 37.867 38.487 -0.021 0.000 0.973 379 N HN 0.327 nan 8.380 nan 0.000 0.433 380 T N 1.223 115.703 114.554 -0.124 0.000 2.857 380 T HA 0.101 4.450 4.350 -0.001 0.000 0.266 380 T C 2.024 176.618 174.700 -0.178 0.000 1.048 380 T CA 0.464 62.477 62.100 -0.144 0.000 1.139 380 T CB -0.003 68.763 68.868 -0.169 0.000 0.874 380 T HN 0.139 nan 8.240 nan 0.000 0.455 381 L N 0.213 121.287 121.223 -0.248 0.000 2.217 381 L HA 0.035 4.374 4.340 -0.001 0.000 0.211 381 L C 2.185 178.981 176.870 -0.124 0.000 1.107 381 L CA 0.391 55.106 54.840 -0.209 0.000 0.783 381 L CB -0.344 41.564 42.059 -0.252 0.000 0.919 381 L HN 0.204 nan 8.230 nan 0.000 0.442 382 L N -0.262 120.897 121.223 -0.107 0.000 2.109 382 L HA -0.104 4.235 4.340 -0.001 0.000 0.207 382 L C 2.641 179.478 176.870 -0.056 0.000 1.086 382 L CA 1.598 56.395 54.840 -0.071 0.000 0.760 382 L CB -0.578 41.444 42.059 -0.061 0.000 0.910 382 L HN 0.090 nan 8.230 nan 0.000 0.437 383 R N -0.912 119.552 120.500 -0.060 0.000 2.090 383 R HA -0.122 4.217 4.340 -0.001 0.000 0.228 383 R C 2.179 178.453 176.300 -0.044 0.000 1.110 383 R CA 0.940 57.013 56.100 -0.045 0.000 0.973 383 R CB -0.173 30.102 30.300 -0.043 0.000 0.869 383 R HN 0.191 nan 8.270 nan 0.000 0.440 384 K N 0.210 120.575 120.400 -0.058 0.000 2.283 384 K HA -0.023 4.296 4.320 -0.001 0.000 0.202 384 K C 1.385 177.961 176.600 -0.040 0.000 1.048 384 K CA 1.042 57.298 56.287 -0.050 0.000 0.948 384 K CB 0.137 32.598 32.500 -0.065 0.000 0.742 384 K HN 0.141 nan 8.250 nan 0.000 0.458 385 A N -0.013 122.781 122.820 -0.042 0.000 2.251 385 A HA 0.203 4.522 4.320 -0.001 0.000 0.209 385 A C 1.051 178.621 177.584 -0.022 0.000 1.187 385 A CA 0.695 52.713 52.037 -0.032 0.000 0.823 385 A CB -0.144 18.835 19.000 -0.035 0.000 0.846 385 A HN 0.425 nan 8.150 nan 0.000 0.486 386 G N -1.432 107.354 108.800 -0.023 0.000 2.132 386 G HA2 -0.152 3.807 3.960 -0.001 0.000 0.228 386 G HA3 -0.152 3.807 3.960 -0.001 0.000 0.228 386 G C 0.006 174.898 174.900 -0.013 0.000 1.000 386 G CA 0.117 45.208 45.100 -0.016 0.000 0.693 386 G HN 0.735 nan 8.290 nan 0.000 0.515 387 V N 0.367 120.271 119.914 -0.017 0.000 2.532 387 V HA 0.557 4.676 4.120 -0.001 0.000 0.295 387 V C 0.549 176.634 176.094 -0.014 0.000 1.041 387 V CA -0.739 61.553 62.300 -0.013 0.000 0.926 387 V CB 1.974 33.787 31.823 -0.016 0.000 0.992 387 V HN 0.384 nan 8.190 nan 0.000 0.457 388 E N 2.838 123.032 120.200 -0.010 0.000 2.200 388 E HA 0.444 4.793 4.350 -0.001 0.000 0.283 388 E C -1.502 175.094 176.600 -0.006 0.000 1.015 388 E CA -0.403 55.992 56.400 -0.009 0.000 0.819 388 E CB 1.586 31.282 29.700 -0.007 0.000 1.081 388 E HN 0.483 nan 8.360 nan 0.000 0.397 389 V N 7.016 126.926 119.914 -0.007 0.000 2.293 389 V HA 0.291 4.410 4.120 -0.001 0.000 0.275 389 V C 0.147 176.244 176.094 0.006 0.000 1.021 389 V CA -0.608 61.690 62.300 -0.003 0.000 0.815 389 V CB 0.564 32.382 31.823 -0.010 0.000 1.025 389 V HN 0.638 nan 8.190 nan 0.000 0.448 390 I N 4.819 125.397 120.570 0.013 0.000 2.441 390 I HA 0.373 4.542 4.170 -0.001 0.000 0.287 390 I C 0.913 177.050 176.117 0.034 0.000 1.049 390 I CA 0.452 61.766 61.300 0.022 0.000 1.381 390 I CB 1.398 39.413 38.000 0.027 0.000 1.409 390 I HN 0.716 nan 8.210 nan 0.000 0.523 391 T N 4.979 119.557 114.554 0.040 0.000 2.940 391 T HA 0.855 5.204 4.350 -0.001 0.000 0.288 391 T C -0.346 174.400 174.700 0.077 0.000 1.033 391 T CA -0.788 61.346 62.100 0.056 0.000 1.033 391 T CB 1.968 70.871 68.868 0.059 0.000 1.079 391 T HN 0.508 nan 8.240 nan 0.000 0.496 392 I N -1.932 118.704 120.570 0.111 0.000 3.174 392 I HA 0.759 4.928 4.170 -0.001 0.000 0.313 392 I C -0.260 175.965 176.117 0.180 0.000 1.155 392 I CA -1.270 60.105 61.300 0.125 0.000 0.977 392 I CB 2.152 40.201 38.000 0.082 0.000 1.248 392 I HN 0.650 nan 8.210 nan 0.000 0.453 393 S N 1.278 117.043 115.700 0.109 0.000 2.523 393 S HA 0.629 5.098 4.470 -0.001 0.000 0.275 393 S C 0.606 175.156 174.600 -0.082 0.000 1.281 393 S CA 0.106 58.324 58.200 0.030 0.000 1.050 393 S CB 1.215 64.424 63.200 0.014 0.000 0.937 393 S HN 0.837 nan 8.310 nan 0.000 0.492 394 A N 3.928 126.526 122.820 -0.370 0.000 2.348 394 A HA 0.252 4.571 4.320 -0.001 0.000 0.224 394 A C 1.920 179.300 177.584 -0.339 0.000 1.227 394 A CA 0.347 51.884 52.037 -0.832 0.000 0.885 394 A CB -0.460 17.613 19.000 -1.545 0.000 0.933 394 A HN 0.798 nan 8.150 nan 0.000 0.506 395 S N 0.736 116.343 115.700 -0.156 0.000 2.381 395 S HA -0.205 4.264 4.470 -0.001 0.000 0.230 395 S C 1.624 176.232 174.600 0.012 0.000 1.052 395 S CA 1.946 60.123 58.200 -0.038 0.000 1.068 395 S CB -0.097 63.119 63.200 0.026 0.000 0.918 395 S HN 0.668 nan 8.310 nan 0.000 0.448 396 E N -0.290 119.924 120.200 0.023 0.000 2.357 396 E HA 0.256 4.605 4.350 -0.001 0.000 0.202 396 E C 2.040 178.699 176.600 0.099 0.000 0.855 396 E CA -0.070 56.386 56.400 0.093 0.000 1.048 396 E CB -0.711 29.058 29.700 0.115 0.000 1.037 396 E HN 0.225 nan 8.360 nan 0.000 0.499 397 L N 1.475 122.736 121.223 0.063 0.000 1.990 397 L HA -0.088 4.252 4.340 -0.001 0.000 0.213 397 L C 2.305 179.269 176.870 0.156 0.000 1.072 397 L CA 2.301 57.216 54.840 0.125 0.000 0.755 397 L CB -1.342 40.812 42.059 0.158 0.000 0.889 397 L HN 0.274 nan 8.230 nan 0.000 0.432 398 G N -1.544 107.256 108.800 0.000 0.000 2.535 398 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.218 398 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.218 398 G C 1.614 176.515 174.900 0.001 0.000 1.122 398 G CA 0.161 45.259 45.100 -0.003 0.000 0.769 398 G HN 0.347 nan 8.290 nan 0.000 0.549 399 R N 0.198 120.709 120.500 0.020 0.000 2.339 399 R HA 0.035 4.374 4.340 -0.001 0.000 0.199 399 R C 2.146 178.358 176.300 -0.146 0.000 1.018 399 R CA 0.406 56.516 56.100 0.017 0.000 1.036 399 R CB 0.082 30.460 30.300 0.129 0.000 0.899 399 R HN 0.289 nan 8.270 nan 0.000 0.473 400 G N -0.047 108.578 108.800 -0.291 0.000 3.126 400 G HA2 -0.018 3.941 3.960 -0.001 0.000 0.224 400 G HA3 -0.018 3.941 3.960 -0.001 0.000 0.224 400 G C 0.042 174.653 174.900 -0.482 0.000 1.142 400 G CA -0.471 44.098 45.100 -0.884 0.000 0.759 400 G HN 0.223 nan 8.290 nan 0.000 0.550 401 R N -1.511 118.841 120.500 -0.246 0.000 3.407 401 R HA -0.115 4.224 4.340 -0.001 0.000 0.277 401 R C 0.415 176.541 176.300 -0.290 0.000 1.119 401 R CA 0.401 56.370 56.100 -0.218 0.000 0.750 401 R CB -2.009 28.154 30.300 -0.229 0.000 1.258 401 R HN 0.690 nan 8.270 nan 0.000 0.432 402 G N -1.489 107.235 108.800 -0.126 0.000 2.632 402 G HA2 0.615 4.574 3.960 -0.001 0.000 0.292 402 G HA3 0.615 4.574 3.960 -0.001 0.000 0.292 402 G C -0.215 174.828 174.900 0.238 0.000 1.465 402 G CA -0.155 44.902 45.100 -0.072 0.000 0.824 402 G HN 0.265 nan 8.290 nan 0.000 0.509 403 G N -0.699 108.139 108.800 0.065 0.000 2.890 403 G HA2 0.540 4.499 3.960 -0.001 0.000 0.189 403 G HA3 0.540 4.499 3.960 -0.001 0.000 0.189 403 G C 1.288 176.041 174.900 -0.245 0.000 1.342 403 G CA 0.495 45.437 45.100 -0.263 0.000 1.026 403 G HN 1.376 nan 8.290 nan 0.000 0.579 404 G N -1.607 106.937 108.800 -0.426 0.000 2.422 404 G HA2 -0.187 3.772 3.960 -0.001 0.000 0.218 404 G HA3 -0.187 3.772 3.960 -0.001 0.000 0.218 404 G C 1.461 176.419 174.900 0.096 0.000 1.140 404 G CA 1.272 46.215 45.100 -0.261 0.000 0.775 404 G HN 0.583 nan 8.290 nan 0.000 0.545 405 H N 0.808 119.872 119.070 -0.010 0.000 2.389 405 H HA 0.095 4.650 4.556 -0.002 0.000 0.299 405 H C 2.692 178.071 175.328 0.085 0.000 1.081 405 H CA 1.181 57.259 56.048 0.050 0.000 1.345 405 H CB 0.127 29.902 29.762 0.022 0.000 1.393 405 H HN 0.338 nan 8.280 nan 0.000 0.520 406 A N 0.419 123.356 122.820 0.196 0.000 2.016 406 A HA -0.023 4.296 4.320 -0.001 0.000 0.217 406 A C 2.270 180.070 177.584 0.360 0.000 1.162 406 A CA 0.735 52.899 52.037 0.212 0.000 0.662 406 A CB -0.304 18.779 19.000 0.138 0.000 0.812 406 A HN 0.382 nan 8.150 nan 0.000 0.450 407 M N 0.474 120.263 119.600 0.314 0.000 2.495 407 M HA 0.065 4.544 4.480 -0.001 0.000 0.237 407 M C 0.098 176.574 176.300 0.294 0.000 1.131 407 M CA 0.507 55.989 55.300 0.304 0.000 1.032 407 M CB 0.015 32.759 32.600 0.241 0.000 1.513 407 M HN 0.436 nan 8.290 nan 0.000 0.488 408 T N -2.434 112.243 114.554 0.206 0.000 2.841 408 T HA 0.402 4.751 4.350 -0.001 0.000 0.283 408 T C -0.805 173.915 174.700 0.033 0.000 1.000 408 T CA -0.910 61.255 62.100 0.108 0.000 0.977 408 T CB 2.263 71.170 68.868 0.064 0.000 0.979 408 T HN 0.203 nan 8.240 nan 0.000 0.446 409 C N 5.416 124.742 119.300 0.045 0.000 2.357 409 C HA 0.548 5.007 4.460 -0.001 0.000 0.300 409 C C -2.733 172.264 174.990 0.013 0.000 1.074 409 C CA -2.129 56.932 59.018 0.073 0.000 1.566 409 C CB -0.978 26.860 27.740 0.164 0.000 1.791 409 C HN 0.728 nan 8.230 nan 0.000 0.415 410 P HA 0.149 nan 4.420 nan 0.000 0.263 410 P C 0.445 177.604 177.300 -0.235 0.000 1.195 410 P CA 0.638 63.671 63.100 -0.112 0.000 0.762 410 P CB 0.453 32.101 31.700 -0.087 0.000 0.799 411 I N 2.226 122.549 120.570 -0.412 0.000 3.445 411 I HA 0.040 4.209 4.170 -0.001 0.000 0.288 411 I C 0.098 175.832 176.117 -0.637 0.000 1.198 411 I CA 0.565 61.330 61.300 -0.891 0.000 1.417 411 I CB 0.563 38.092 38.000 -0.785 0.000 1.205 411 I HN 0.040 nan 8.210 nan 0.000 0.448 412 V N 1.886 121.593 119.914 -0.345 0.000 2.488 412 V HA 0.438 4.557 4.120 -0.001 0.000 0.293 412 V C -0.562 175.464 176.094 -0.113 0.000 1.027 412 V CA -0.588 61.595 62.300 -0.195 0.000 0.862 412 V CB 1.702 33.432 31.823 -0.156 0.000 1.008 412 V HN 0.196 nan 8.190 nan 0.000 0.428 413 R N 2.873 123.337 120.500 -0.060 0.000 2.518 413 R HA 0.422 4.761 4.340 -0.001 0.000 0.296 413 R C -0.930 175.429 176.300 0.099 0.000 1.080 413 R CA -0.524 55.568 56.100 -0.013 0.000 0.922 413 R CB 1.316 31.589 30.300 -0.044 0.000 1.184 413 R HN 0.720 nan 8.270 nan 0.000 0.445 414 D N 4.914 125.373 120.400 0.099 0.000 2.354 414 D HA 0.129 4.768 4.640 -0.001 0.000 0.238 414 D C -2.072 174.316 176.300 0.147 0.000 1.250 414 D CA -0.869 53.217 54.000 0.144 0.000 0.911 414 D CB 0.647 41.484 40.800 0.061 0.000 1.163 414 D HN 0.354 nan 8.370 nan 0.000 0.456 415 P HA 0.362 nan 4.420 nan 0.000 0.286 415 P C -0.627 176.705 177.300 0.054 0.000 1.292 415 P CA -0.508 62.666 63.100 0.123 0.000 0.842 415 P CB 1.063 32.838 31.700 0.126 0.000 1.207 416 I N 0.000 120.593 120.570 0.038 0.000 2.984 416 I HA 0.000 4.169 4.170 -0.001 0.000 0.288 416 I CA 0.000 61.310 61.300 0.017 0.000 1.566 416 I CB 0.000 38.004 38.000 0.006 0.000 1.214 416 I HN 0.000 nan 8.210 nan 0.000 0.494