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_A 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 IVAGLPKSRA AMHLDTVFSF CDRDLVTVFP EVVKEIVPFS DATA SEQUENCE LRPDPSSPYG MNIRREEKTF LEVVAESLGL KKLRVVETGX XXXXXXREQW DATA SEQUENCE DDGNNVVCLE PGVVVGYDRN TYTNTLLRKA GVEVITISAS ELGRGRGGGH DATA SEQUENCE AMTCPIVRDP ID 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 0.000 174.697 174.700 -0.005 0.000 1.109 6 T CA 0.000 62.094 62.100 -0.009 0.000 1.349 6 T CB 0.000 68.864 68.868 -0.006 0.000 0.612 7 K N 3.335 123.754 120.400 0.031 0.000 2.412 7 K HA 0.313 4.631 4.320 -0.003 0.000 0.281 7 K C 0.552 177.178 176.600 0.044 0.000 1.027 7 K CA -0.376 55.947 56.287 0.060 0.000 0.989 7 K CB 0.298 32.859 32.500 0.101 0.000 0.935 7 K HN 0.492 nan 8.250 nan 0.000 0.475 8 L N 1.704 122.925 121.223 -0.004 0.000 2.543 8 L HA 0.074 4.412 4.340 -0.003 0.000 0.285 8 L C 0.896 177.725 176.870 -0.068 0.000 1.236 8 L CA 0.416 55.143 54.840 -0.188 0.000 0.871 8 L CB -0.165 41.664 42.059 -0.383 0.000 1.121 8 L HN 0.907 nan 8.230 nan 0.000 0.501 9 G N 1.760 110.432 108.800 -0.214 0.000 2.368 9 G HA2 0.315 4.273 3.960 -0.003 0.000 0.301 9 G HA3 0.315 4.273 3.960 -0.003 0.000 0.301 9 G C -1.834 172.824 174.900 -0.405 0.000 1.640 9 G CA -0.821 44.218 45.100 -0.101 0.000 0.941 9 G HN 0.335 nan 8.290 nan 0.000 0.695 10 V N 2.834 122.480 119.914 -0.446 0.000 2.378 10 V HA 0.463 4.582 4.120 -0.003 0.000 0.288 10 V C -0.034 175.701 176.094 -0.598 0.000 1.016 10 V CA -0.755 61.287 62.300 -0.431 0.000 0.840 10 V CB 1.390 33.115 31.823 -0.163 0.000 0.994 10 V HN 0.833 nan 8.190 nan 0.000 0.431 11 H N 3.002 122.107 119.070 0.058 0.000 2.487 11 H HA 0.454 5.008 4.556 -0.003 0.000 0.290 11 H C 0.638 176.033 175.328 0.111 0.000 1.081 11 H CA 0.595 56.757 56.048 0.190 0.000 1.116 11 H CB 0.808 30.726 29.762 0.260 0.000 1.560 11 H HN 0.763 nan 8.280 nan 0.000 0.548 12 S N -0.761 114.934 115.700 -0.008 0.000 2.653 12 S HA 0.085 4.553 4.470 -0.003 0.000 0.264 12 S C -0.160 174.365 174.600 -0.125 0.000 1.070 12 S CA -0.769 57.395 58.200 -0.060 0.000 0.885 12 S CB 1.527 64.706 63.200 -0.034 0.000 1.157 12 S HN 0.017 nan 8.310 nan 0.000 0.479 13 E N -0.200 119.867 120.200 -0.222 0.000 2.473 13 E HA 0.407 4.755 4.350 -0.003 0.000 0.204 13 E C 1.241 177.776 176.600 -0.108 0.000 0.994 13 E CA 0.852 57.158 56.400 -0.157 0.000 0.945 13 E CB 1.134 30.680 29.700 -0.255 0.000 0.990 13 E HN 0.729 nan 8.360 nan 0.000 0.493 14 A N 0.569 123.302 122.820 -0.145 0.000 2.456 14 A HA 0.413 4.731 4.320 -0.003 0.000 0.237 14 A C 1.207 178.769 177.584 -0.037 0.000 1.217 14 A CA 0.379 52.376 52.037 -0.066 0.000 0.962 14 A CB 0.348 19.308 19.000 -0.066 0.000 1.079 14 A HN 0.113 nan 8.150 nan 0.000 0.536 15 G N -0.097 108.681 108.800 -0.037 0.000 2.634 15 G HA2 0.380 4.338 3.960 -0.003 0.000 0.255 15 G HA3 0.380 4.338 3.960 -0.003 0.000 0.255 15 G C -0.068 174.822 174.900 -0.017 0.000 1.205 15 G CA -0.495 44.596 45.100 -0.014 0.000 0.884 15 G HN 0.070 nan 8.290 nan 0.000 0.549 16 K N -0.207 120.186 120.400 -0.013 0.000 2.466 16 K HA -0.034 4.284 4.320 -0.003 0.000 0.278 16 K C -0.203 176.377 176.600 -0.033 0.000 1.048 16 K CA -0.119 56.154 56.287 -0.022 0.000 1.088 16 K CB 0.440 32.928 32.500 -0.020 0.000 0.884 16 K HN 0.286 nan 8.250 nan 0.000 0.478 17 L N 6.793 127.987 121.223 -0.048 0.000 2.283 17 L HA 0.178 4.516 4.340 -0.003 0.000 0.287 17 L C 1.212 178.034 176.870 -0.080 0.000 1.073 17 L CA 0.302 55.100 54.840 -0.069 0.000 0.822 17 L CB 0.617 42.631 42.059 -0.076 0.000 1.186 17 L HN 0.488 nan 8.230 nan 0.000 0.436 18 R N 3.366 123.812 120.500 -0.089 0.000 2.087 18 R HA 0.174 4.512 4.340 -0.003 0.000 0.216 18 R C 0.077 176.306 176.300 -0.118 0.000 1.114 18 R CA 0.513 56.557 56.100 -0.094 0.000 1.002 18 R CB -0.027 30.221 30.300 -0.086 0.000 0.903 18 R HN 0.519 nan 8.270 nan 0.000 0.445 19 K N 1.179 121.491 120.400 -0.146 0.000 2.541 19 K HA 0.329 4.648 4.320 -0.003 0.000 0.250 19 K C -1.363 175.135 176.600 -0.170 0.000 0.950 19 K CA -0.373 55.816 56.287 -0.164 0.000 0.805 19 K CB 1.934 34.314 32.500 -0.200 0.000 1.166 19 K HN -0.148 nan 8.250 nan 0.000 0.430 20 V N 1.557 121.389 119.914 -0.137 0.000 2.823 20 V HA 0.602 4.721 4.120 -0.003 0.000 0.312 20 V C -0.544 175.512 176.094 -0.063 0.000 1.072 20 V CA -1.138 61.097 62.300 -0.109 0.000 0.937 20 V CB 1.739 33.489 31.823 -0.121 0.000 1.013 20 V HN 0.925 nan 8.190 nan 0.000 0.430 21 M N 4.673 124.267 119.600 -0.010 0.000 2.227 21 M HA 0.795 5.273 4.480 -0.003 0.000 0.335 21 M C -1.002 175.332 176.300 0.057 0.000 1.053 21 M CA -0.575 54.747 55.300 0.036 0.000 0.973 21 M CB 1.545 34.199 32.600 0.089 0.000 1.623 21 M HN 0.912 nan 8.290 nan 0.000 0.434 22 V N 2.171 122.130 119.914 0.075 0.000 3.001 22 V HA 0.814 4.932 4.120 -0.003 0.000 0.314 22 V C -1.497 174.713 176.094 0.193 0.000 1.099 22 V CA -0.853 61.549 62.300 0.169 0.000 0.989 22 V CB 1.587 33.523 31.823 0.187 0.000 1.040 22 V HN 1.033 nan 8.190 nan 0.000 0.434 23 C N 2.959 122.379 119.300 0.201 0.000 2.381 23 C HA 0.728 5.187 4.460 -0.003 0.000 0.328 23 C C 0.468 175.373 174.990 -0.142 0.000 1.190 23 C CA 0.137 59.198 59.018 0.070 0.000 1.369 23 C CB 0.389 28.120 27.740 -0.015 0.000 2.029 23 C HN 1.309 nan 8.230 nan 0.000 0.448 24 S N 5.980 121.569 115.700 -0.184 0.000 2.572 24 S HA 0.412 4.880 4.470 -0.003 0.000 0.279 24 S C -2.352 172.065 174.600 -0.306 0.000 1.341 24 S CA -0.452 57.354 58.200 -0.657 0.000 1.043 24 S CB 0.594 63.683 63.200 -0.185 0.000 0.887 24 S HN 0.720 nan 8.310 nan 0.000 0.516 25 P HA 0.282 nan 4.420 nan 0.000 0.267 25 P C 0.183 177.296 177.300 -0.312 0.000 1.201 25 P CA 0.178 62.867 63.100 -0.685 0.000 0.775 25 P CB 0.509 31.768 31.700 -0.735 0.000 0.854 26 G N 0.483 109.254 108.800 -0.048 0.000 2.933 26 G HA2 0.200 4.158 3.960 -0.003 0.000 0.203 26 G HA3 0.200 4.158 3.960 -0.003 0.000 0.203 26 G C 0.167 175.117 174.900 0.084 0.000 1.170 26 G CA -0.445 44.644 45.100 -0.019 0.000 0.880 26 G HN 0.475 nan 8.290 nan 0.000 0.573 27 L N 1.016 122.257 121.223 0.030 0.000 2.127 27 L HA 0.096 4.434 4.340 -0.003 0.000 0.211 27 L C 2.973 179.864 176.870 0.034 0.000 1.089 27 L CA 3.050 57.897 54.840 0.012 0.000 0.757 27 L CB -0.708 41.322 42.059 -0.049 0.000 0.899 27 L HN 0.608 nan 8.230 nan 0.000 0.434 28 A N -0.879 121.963 122.820 0.036 0.000 1.883 28 A HA -0.282 4.036 4.320 -0.003 0.000 0.217 28 A C 2.037 179.500 177.584 -0.202 0.000 1.186 28 A CA 2.104 54.066 52.037 -0.125 0.000 0.624 28 A CB -1.086 17.776 19.000 -0.231 0.000 0.822 28 A HN 0.699 nan 8.150 nan 0.000 0.444 29 H N -0.449 118.534 119.070 -0.145 0.000 2.495 29 H HA 0.024 4.579 4.556 -0.003 0.000 0.287 29 H C 1.998 177.261 175.328 -0.107 0.000 1.033 29 H CA 1.295 57.227 56.048 -0.193 0.000 1.307 29 H CB -0.172 29.495 29.762 -0.157 0.000 1.401 29 H HN 0.637 nan 8.280 nan 0.000 0.555 30 Q N 0.305 120.146 119.800 0.069 0.000 2.369 30 Q HA 0.021 4.359 4.340 -0.003 0.000 0.206 30 Q C 1.341 177.367 176.000 0.044 0.000 0.963 30 Q CA 0.583 56.420 55.803 0.055 0.000 0.894 30 Q CB 0.253 29.021 28.738 0.050 0.000 0.965 30 Q HN 0.457 nan 8.270 nan 0.000 0.475 31 R N 0.022 120.528 120.500 0.011 0.000 2.317 31 R HA 0.181 4.519 4.340 -0.003 0.000 0.208 31 R C 0.065 176.368 176.300 0.004 0.000 0.914 31 R CA -0.081 56.042 56.100 0.038 0.000 1.060 31 R CB 0.193 30.497 30.300 0.007 0.000 1.015 31 R HN 0.165 nan 8.270 nan 0.000 0.498 32 L N 0.744 121.933 121.223 -0.057 0.000 2.426 32 L HA 0.111 4.449 4.340 -0.003 0.000 0.271 32 L C 0.555 177.423 176.870 -0.003 0.000 1.169 32 L CA 0.567 55.358 54.840 -0.082 0.000 0.836 32 L CB 1.166 43.130 42.059 -0.159 0.000 1.112 32 L HN -0.098 nan 8.230 nan 0.000 0.465 33 T N 2.251 116.811 114.554 0.011 0.000 2.896 33 T HA 0.375 4.723 4.350 -0.003 0.000 0.297 33 T C -2.125 172.590 174.700 0.024 0.000 1.108 33 T CA -1.497 60.621 62.100 0.029 0.000 1.004 33 T CB 1.999 70.897 68.868 0.050 0.000 1.159 33 T HN 0.219 nan 8.240 nan 0.000 0.499 34 P HA -0.077 nan 4.420 nan 0.000 0.215 34 P C 1.359 178.671 177.300 0.020 0.000 1.153 34 P CA 1.168 64.282 63.100 0.022 0.000 0.853 34 P CB 0.105 31.815 31.700 0.017 0.000 0.788 35 S N -1.213 114.499 115.700 0.020 0.000 2.603 35 S HA -0.026 4.442 4.470 -0.003 0.000 0.220 35 S C 1.366 175.979 174.600 0.021 0.000 0.967 35 S CA 0.713 58.923 58.200 0.018 0.000 0.920 35 S CB -1.039 62.172 63.200 0.019 0.000 0.773 35 S HN 0.193 nan 8.310 nan 0.000 0.529 36 N N 0.737 119.452 118.700 0.026 0.000 2.166 36 N HA 0.018 4.756 4.740 -0.003 0.000 0.213 36 N C 1.619 177.132 175.510 0.005 0.000 1.222 36 N CA 0.473 53.537 53.050 0.024 0.000 0.900 36 N CB -0.947 37.575 38.487 0.059 0.000 1.055 36 N HN 0.525 nan 8.380 nan 0.000 0.515 37 C N -0.519 118.788 119.300 0.012 0.000 2.413 37 C HA 0.004 4.462 4.460 -0.003 0.000 0.277 37 C C 2.007 177.033 174.990 0.059 0.000 1.265 37 C CA 0.849 59.884 59.018 0.028 0.000 1.752 37 C CB -0.837 26.942 27.740 0.064 0.000 1.998 37 C HN 0.254 nan 8.230 nan 0.000 0.489 38 D N 1.223 121.635 120.400 0.020 0.000 2.117 38 D HA -0.163 4.476 4.640 -0.003 0.000 0.197 38 D C 2.226 178.469 176.300 -0.095 0.000 0.987 38 D CA 2.175 56.161 54.000 -0.024 0.000 0.829 38 D CB -0.418 40.355 40.800 -0.045 0.000 0.961 38 D HN 0.869 nan 8.370 nan 0.000 0.460 39 E N 0.198 120.345 120.200 -0.088 0.000 2.204 39 E HA -0.145 4.204 4.350 -0.003 0.000 0.194 39 E C 1.537 178.069 176.600 -0.113 0.000 0.989 39 E CA 0.639 56.958 56.400 -0.135 0.000 0.824 39 E CB -0.070 29.584 29.700 -0.076 0.000 0.756 39 E HN 0.039 nan 8.360 nan 0.000 0.477 40 L N 0.901 122.099 121.223 -0.041 0.000 2.627 40 L HA 0.279 4.617 4.340 -0.003 0.000 0.232 40 L C 0.277 177.237 176.870 0.149 0.000 1.150 40 L CA 0.556 55.395 54.840 -0.001 0.000 0.917 40 L CB -0.771 41.247 42.059 -0.068 0.000 1.104 40 L HN 0.350 nan 8.230 nan 0.000 0.445 41 L N -2.161 119.105 121.223 0.071 0.000 3.898 41 L HA -0.280 4.058 4.340 -0.003 0.000 0.407 41 L C -0.382 176.638 176.870 0.251 0.000 1.207 41 L CA 0.382 55.275 54.840 0.089 0.000 0.931 41 L CB -2.326 39.775 42.059 0.070 0.000 2.014 41 L HN 0.023 nan 8.230 nan 0.000 0.858 42 F N -0.930 119.024 119.950 0.005 0.000 2.532 42 F HA 0.316 4.841 4.527 -0.003 0.000 0.321 42 F C 1.420 177.237 175.800 0.028 0.000 1.089 42 F CA -0.858 57.174 58.000 0.054 0.000 0.926 42 F CB 1.459 40.502 39.000 0.072 0.000 1.168 42 F HN -0.197 nan 8.300 nan 0.000 0.459 43 D N 0.712 121.210 120.400 0.163 0.000 2.309 43 D HA -0.065 4.573 4.640 -0.003 0.000 0.212 43 D C 0.049 176.422 176.300 0.120 0.000 0.968 43 D CA 1.606 55.664 54.000 0.096 0.000 0.882 43 D CB 0.156 40.988 40.800 0.053 0.000 0.918 43 D HN 0.424 nan 8.370 nan 0.000 0.503 44 D N -2.264 118.255 120.400 0.197 0.000 2.913 44 D HA -0.018 4.620 4.640 -0.003 0.000 0.293 44 D C -0.843 175.565 176.300 0.179 0.000 1.238 44 D CA -0.525 53.563 54.000 0.146 0.000 0.738 44 D CB 0.714 41.578 40.800 0.108 0.000 1.254 44 D HN -0.285 nan 8.370 nan 0.000 0.429 45 V N 1.250 121.230 119.914 0.110 0.000 3.096 45 V HA 0.346 4.465 4.120 -0.003 0.000 0.306 45 V C 0.917 177.098 176.094 0.146 0.000 1.088 45 V CA 0.004 62.359 62.300 0.092 0.000 1.129 45 V CB 0.561 32.420 31.823 0.061 0.000 1.014 45 V HN 0.452 nan 8.190 nan 0.000 0.486 46 I N -0.888 119.777 120.570 0.159 0.000 3.067 46 I HA 0.540 4.708 4.170 -0.003 0.000 0.312 46 I C -1.170 175.095 176.117 0.246 0.000 1.073 46 I CA -0.958 60.468 61.300 0.210 0.000 1.016 46 I CB 2.050 40.194 38.000 0.241 0.000 1.227 46 I HN 0.660 nan 8.210 nan 0.000 0.456 47 W N 4.767 126.090 121.300 0.038 0.000 2.360 47 W HA 0.461 5.119 4.660 -0.003 0.000 0.344 47 W C 0.301 176.824 176.519 0.007 0.000 1.025 47 W CA -1.142 56.215 57.345 0.020 0.000 1.480 47 W CB 0.192 29.662 29.460 0.018 0.000 1.350 47 W HN 0.452 nan 8.180 nan 0.000 0.382 48 V N 5.087 125.119 119.914 0.196 0.000 2.282 48 V HA -0.407 3.711 4.120 -0.003 0.000 0.249 48 V C 2.358 178.362 176.094 -0.150 0.000 1.057 48 V CA 2.343 64.641 62.300 -0.005 0.000 1.032 48 V CB -0.639 31.193 31.823 0.015 0.000 0.645 48 V HN 0.538 nan 8.190 nan 0.000 0.447 49 N N -0.020 118.576 118.700 -0.174 0.000 2.069 49 N HA -0.229 4.509 4.740 -0.003 0.000 0.191 49 N C 1.955 177.176 175.510 -0.481 0.000 1.031 49 N CA 1.881 54.761 53.050 -0.282 0.000 0.852 49 N CB -0.408 37.975 38.487 -0.173 0.000 1.018 49 N HN 0.580 nan 8.380 nan 0.000 0.423 50 Q N 0.915 120.128 119.800 -0.977 0.000 2.124 50 Q HA 0.055 4.394 4.340 -0.003 0.000 0.202 50 Q C 1.806 177.565 176.000 -0.402 0.000 0.977 50 Q CA 1.763 57.031 55.803 -0.891 0.000 0.850 50 Q CB -0.485 27.389 28.738 -1.441 0.000 0.901 50 Q HN 0.344 nan 8.270 nan 0.000 0.429 51 A N 0.515 123.158 122.820 -0.296 0.000 1.972 51 A HA -0.201 4.117 4.320 -0.003 0.000 0.219 51 A C 1.928 179.461 177.584 -0.085 0.000 1.169 51 A CA 1.654 53.612 52.037 -0.131 0.000 0.635 51 A CB -0.425 18.514 19.000 -0.102 0.000 0.810 51 A HN 0.408 nan 8.150 nan 0.000 0.446 52 K N -0.581 119.741 120.400 -0.129 0.000 2.097 52 K HA -0.098 4.220 4.320 -0.003 0.000 0.205 52 K C 2.271 178.900 176.600 0.050 0.000 1.050 52 K CA 1.230 57.488 56.287 -0.048 0.000 0.938 52 K CB -0.189 32.249 32.500 -0.105 0.000 0.718 52 K HN 0.408 nan 8.250 nan 0.000 0.442 53 R N 1.045 121.521 120.500 -0.039 0.000 2.073 53 R HA -0.130 4.209 4.340 -0.003 0.000 0.234 53 R C 1.831 178.193 176.300 0.103 0.000 1.134 53 R CA 1.628 57.738 56.100 0.017 0.000 0.952 53 R CB -0.282 29.964 30.300 -0.091 0.000 0.850 53 R HN 0.217 nan 8.270 nan 0.000 0.433 54 D N -0.563 119.866 120.400 0.049 0.000 2.144 54 D HA -0.180 4.459 4.640 -0.003 0.000 0.199 54 D C 1.798 178.206 176.300 0.179 0.000 0.984 54 D CA 1.138 55.189 54.000 0.085 0.000 0.834 54 D CB -0.362 40.462 40.800 0.039 0.000 0.955 54 D HN 0.374 nan 8.370 nan 0.000 0.465 55 H N -0.640 118.501 119.070 0.118 0.000 2.395 55 H HA -0.097 4.457 4.556 -0.003 0.000 0.299 55 H C 2.034 177.501 175.328 0.231 0.000 1.070 55 H CA 0.795 56.963 56.048 0.200 0.000 1.356 55 H CB -0.246 29.597 29.762 0.134 0.000 1.401 55 H HN 0.132 nan 8.280 nan 0.000 0.524 56 F N 1.693 121.707 119.950 0.106 0.000 2.102 56 F HA -0.186 4.340 4.527 -0.003 0.000 0.298 56 F C 2.422 178.215 175.800 -0.012 0.000 1.105 56 F CA 1.956 59.968 58.000 0.020 0.000 1.239 56 F CB -0.359 38.656 39.000 0.025 0.000 0.991 56 F HN 0.206 nan 8.300 nan 0.000 0.474 57 D N -0.332 120.099 120.400 0.052 0.000 2.158 57 D HA -0.311 4.327 4.640 -0.003 0.000 0.197 57 D C 2.087 178.352 176.300 -0.058 0.000 0.995 57 D CA 1.631 55.619 54.000 -0.020 0.000 0.846 57 D CB -0.512 40.338 40.800 0.083 0.000 0.941 57 D HN 0.327 nan 8.370 nan 0.000 0.456 58 F N 0.505 120.342 119.950 -0.187 0.000 2.113 58 F HA -0.084 4.441 4.527 -0.003 0.000 0.297 58 F C 2.106 177.729 175.800 -0.295 0.000 1.103 58 F CA 0.903 58.781 58.000 -0.203 0.000 1.248 58 F CB -0.758 38.127 39.000 -0.192 0.000 0.999 58 F HN -0.082 nan 8.300 nan 0.000 0.475 59 V N 0.068 119.655 119.914 -0.545 0.000 2.287 59 V HA -0.360 3.758 4.120 -0.003 0.000 0.248 59 V C 2.427 178.190 176.094 -0.551 0.000 1.053 59 V CA 2.518 64.434 62.300 -0.639 0.000 1.027 59 V CB -1.281 30.224 31.823 -0.529 0.000 0.646 59 V HN 0.423 nan 8.190 nan 0.000 0.447 60 T N -0.678 113.514 114.554 -0.602 0.000 2.684 60 T HA -0.242 4.106 4.350 -0.003 0.000 0.267 60 T C 1.913 176.445 174.700 -0.280 0.000 1.036 60 T CA 1.690 63.504 62.100 -0.478 0.000 1.148 60 T CB -0.265 68.287 68.868 -0.528 0.000 0.863 60 T HN 0.428 nan 8.240 nan 0.000 0.436 61 K N 0.189 120.458 120.400 -0.220 0.000 2.360 61 K HA 0.088 4.406 4.320 -0.003 0.000 0.201 61 K C 2.030 178.536 176.600 -0.156 0.000 1.046 61 K CA 1.018 57.228 56.287 -0.129 0.000 0.945 61 K CB -0.050 32.429 32.500 -0.035 0.000 0.750 61 K HN 0.387 nan 8.250 nan 0.000 0.464 62 M N -1.228 118.219 119.600 -0.254 0.000 2.615 62 M HA 0.048 4.526 4.480 -0.003 0.000 0.262 62 M C 1.534 177.712 176.300 -0.203 0.000 1.198 62 M CA 0.446 55.604 55.300 -0.237 0.000 1.165 62 M CB 0.416 32.810 32.600 -0.344 0.000 1.310 62 M HN -0.124 nan 8.290 nan 0.000 0.494 63 R N 1.894 122.256 120.500 -0.230 0.000 2.541 63 R HA -0.038 4.300 4.340 -0.003 0.000 0.245 63 R C 0.829 177.046 176.300 -0.138 0.000 1.154 63 R CA 0.461 56.452 56.100 -0.180 0.000 1.179 63 R CB 0.010 30.191 30.300 -0.199 0.000 1.189 63 R HN 0.463 nan 8.270 nan 0.000 0.526 64 E N -1.397 118.729 120.200 -0.124 0.000 2.702 64 E HA 0.069 4.417 4.350 -0.003 0.000 0.225 64 E C 0.582 177.138 176.600 -0.073 0.000 0.942 64 E CA -0.419 55.928 56.400 -0.089 0.000 1.210 64 E CB 0.462 30.110 29.700 -0.087 0.000 1.143 64 E HN 0.069 nan 8.360 nan 0.000 0.544 65 R N 0.459 120.909 120.500 -0.084 0.000 2.432 65 R HA 0.203 4.541 4.340 -0.003 0.000 0.260 65 R C 0.775 177.035 176.300 -0.066 0.000 0.935 65 R CA 0.633 56.692 56.100 -0.068 0.000 1.080 65 R CB 1.259 31.515 30.300 -0.073 0.000 1.155 65 R HN 0.359 nan 8.270 nan 0.000 0.531 66 G N 1.606 110.363 108.800 -0.072 0.000 2.176 66 G HA2 -0.253 3.705 3.960 -0.003 0.000 0.253 66 G HA3 -0.253 3.705 3.960 -0.003 0.000 0.253 66 G C 0.252 175.105 174.900 -0.078 0.000 0.979 66 G CA -0.174 44.886 45.100 -0.066 0.000 0.641 66 G HN 0.252 nan 8.290 nan 0.000 0.530 67 I N 1.423 121.936 120.570 -0.095 0.000 2.441 67 I HA 0.272 4.440 4.170 -0.003 0.000 0.287 67 I C 0.212 176.259 176.117 -0.117 0.000 1.049 67 I CA -0.403 60.832 61.300 -0.109 0.000 1.381 67 I CB 1.035 38.958 38.000 -0.128 0.000 1.409 67 I HN 0.090 nan 8.210 nan 0.000 0.523 68 D N 6.845 127.179 120.400 -0.110 0.000 2.393 68 D HA 0.208 4.846 4.640 -0.003 0.000 0.232 68 D C -0.638 175.592 176.300 -0.118 0.000 1.192 68 D CA -0.180 53.757 54.000 -0.106 0.000 0.882 68 D CB 0.758 41.499 40.800 -0.098 0.000 1.038 68 D HN 0.114 nan 8.370 nan 0.000 0.499 69 V N 5.547 125.385 119.914 -0.126 0.000 2.432 69 V HA 0.222 4.340 4.120 -0.003 0.000 0.271 69 V C 0.488 176.534 176.094 -0.081 0.000 1.046 69 V CA -0.613 61.606 62.300 -0.134 0.000 0.945 69 V CB 0.947 32.652 31.823 -0.198 0.000 0.992 69 V HN 0.491 nan 8.190 nan 0.000 0.471 70 L N 4.392 125.583 121.223 -0.053 0.000 2.282 70 L HA 0.527 4.865 4.340 -0.003 0.000 0.288 70 L C 0.091 176.976 176.870 0.024 0.000 1.033 70 L CA -0.502 54.330 54.840 -0.013 0.000 0.807 70 L CB 1.732 43.788 42.059 -0.004 0.000 1.209 70 L HN 0.694 nan 8.230 nan 0.000 0.423 71 E N 3.445 123.678 120.200 0.055 0.000 2.174 71 E HA 0.141 4.489 4.350 -0.003 0.000 0.282 71 E C 0.644 177.294 176.600 0.084 0.000 0.992 71 E CA -0.340 56.124 56.400 0.107 0.000 0.803 71 E CB 1.522 31.315 29.700 0.154 0.000 1.090 71 E HN 0.602 nan 8.360 nan 0.000 0.396 72 M N 3.995 123.626 119.600 0.051 0.000 2.106 72 M HA -0.238 4.240 4.480 -0.003 0.000 0.259 72 M C 0.807 177.069 176.300 -0.063 0.000 1.068 72 M CA 1.968 57.244 55.300 -0.041 0.000 1.100 72 M CB -0.208 32.323 32.600 -0.116 0.000 1.351 72 M HN 0.841 nan 8.290 nan 0.000 0.404 73 H N 0.164 119.252 119.070 0.030 0.000 2.321 73 H HA -0.098 4.456 4.556 -0.003 0.000 0.300 73 H C 1.864 177.218 175.328 0.044 0.000 1.087 73 H CA 2.059 58.123 56.048 0.027 0.000 1.319 73 H CB -0.369 29.400 29.762 0.013 0.000 1.379 73 H HN 0.480 nan 8.280 nan 0.000 0.501 74 N N 0.336 119.145 118.700 0.181 0.000 2.223 74 N HA -0.114 4.624 4.740 -0.003 0.000 0.185 74 N C 1.859 177.457 175.510 0.148 0.000 1.016 74 N CA 0.816 53.950 53.050 0.139 0.000 0.863 74 N CB -0.148 38.412 38.487 0.122 0.000 0.983 74 N HN 0.331 nan 8.380 nan 0.000 0.429 75 L N 0.487 121.782 121.223 0.120 0.000 2.044 75 L HA -0.031 4.307 4.340 -0.003 0.000 0.205 75 L C 2.421 179.401 176.870 0.184 0.000 1.075 75 L CA 0.517 55.442 54.840 0.142 0.000 0.747 75 L CB -0.349 41.705 42.059 -0.009 0.000 0.903 75 L HN 0.145 nan 8.230 nan 0.000 0.435 76 L N -0.393 120.887 121.223 0.094 0.000 1.970 76 L HA -0.271 4.068 4.340 -0.003 0.000 0.212 76 L C 2.635 179.573 176.870 0.112 0.000 1.071 76 L CA 2.110 57.002 54.840 0.087 0.000 0.751 76 L CB -0.577 41.502 42.059 0.034 0.000 0.889 76 L HN 0.336 nan 8.230 nan 0.000 0.432 77 T N -0.449 114.168 114.554 0.104 0.000 2.620 77 T HA -0.316 4.032 4.350 -0.003 0.000 0.267 77 T C 1.609 176.358 174.700 0.082 0.000 1.044 77 T CA 2.137 64.289 62.100 0.087 0.000 1.161 77 T CB -0.328 68.591 68.868 0.086 0.000 0.862 77 T HN 0.429 nan 8.240 nan 0.000 0.438 78 E N -0.140 120.130 120.200 0.117 0.000 2.208 78 E HA -0.048 4.300 4.350 -0.003 0.000 0.193 78 E C 2.392 179.033 176.600 0.067 0.000 0.988 78 E CA 1.000 57.447 56.400 0.078 0.000 0.828 78 E CB -0.055 29.698 29.700 0.088 0.000 0.763 78 E HN 0.387 nan 8.360 nan 0.000 0.478 79 T N 1.048 115.692 114.554 0.150 0.000 2.896 79 T HA -0.087 4.262 4.350 -0.003 0.000 0.263 79 T C 1.910 176.653 174.700 0.071 0.000 1.050 79 T CA 1.049 63.242 62.100 0.155 0.000 1.140 79 T CB -0.076 68.936 68.868 0.241 0.000 0.877 79 T HN 0.245 nan 8.240 nan 0.000 0.457 80 I N 0.124 120.730 120.570 0.059 0.000 3.059 80 I HA 0.144 4.312 4.170 -0.003 0.000 0.270 80 I C 2.027 178.138 176.117 -0.009 0.000 1.238 80 I CA 0.897 62.209 61.300 0.021 0.000 1.478 80 I CB -0.743 37.277 38.000 0.033 0.000 1.097 80 I HN 0.051 nan 8.210 nan 0.000 0.455 81 Q N 1.380 121.178 119.800 -0.003 0.000 2.297 81 Q HA -0.133 4.206 4.340 -0.003 0.000 0.208 81 Q C 0.648 176.625 176.000 -0.039 0.000 0.981 81 Q CA 0.782 56.575 55.803 -0.018 0.000 0.876 81 Q CB -0.369 28.361 28.738 -0.013 0.000 0.921 81 Q HN 0.588 nan 8.270 nan 0.000 0.446 82 N N 0.783 119.449 118.700 -0.057 0.000 2.402 82 N HA 0.023 4.761 4.740 -0.003 0.000 0.252 82 N C -2.192 173.241 175.510 -0.129 0.000 1.118 82 N CA -1.632 51.359 53.050 -0.098 0.000 0.945 82 N CB 1.296 39.704 38.487 -0.133 0.000 1.147 82 N HN -0.146 nan 8.380 nan 0.000 0.495 83 P HA -0.209 nan 4.420 nan 0.000 0.217 83 P C 1.012 178.240 177.300 -0.120 0.000 1.158 83 P CA 1.418 64.467 63.100 -0.086 0.000 0.887 83 P CB 0.362 32.027 31.700 -0.059 0.000 0.792 84 E N -0.734 119.359 120.200 -0.178 0.000 2.031 84 E HA -0.211 4.137 4.350 -0.003 0.000 0.193 84 E C 2.026 178.375 176.600 -0.419 0.000 0.994 84 E CA 1.300 57.560 56.400 -0.234 0.000 0.800 84 E CB -0.615 28.933 29.700 -0.254 0.000 0.752 84 E HN 0.063 nan 8.360 nan 0.000 0.447 85 A N 0.811 123.175 122.820 -0.760 0.000 1.940 85 A HA -0.187 4.131 4.320 -0.003 0.000 0.219 85 A C 2.119 179.586 177.584 -0.195 0.000 1.176 85 A CA 1.371 52.813 52.037 -0.991 0.000 0.631 85 A CB -0.564 17.984 19.000 -0.753 0.000 0.814 85 A HN 0.387 nan 8.150 nan 0.000 0.446 86 L N -0.585 120.573 121.223 -0.109 0.000 2.240 86 L HA 0.009 4.347 4.340 -0.003 0.000 0.211 86 L C 2.201 179.100 176.870 0.048 0.000 1.106 86 L CA 2.006 56.851 54.840 0.008 0.000 0.793 86 L CB -0.319 41.731 42.059 -0.016 0.000 0.927 86 L HN 0.387 nan 8.230 nan 0.000 0.446 87 K N -1.282 119.132 120.400 0.024 0.000 2.097 87 K HA -0.258 4.060 4.320 -0.003 0.000 0.205 87 K C 2.088 178.767 176.600 0.132 0.000 1.050 87 K CA 1.727 58.047 56.287 0.055 0.000 0.938 87 K CB -0.475 32.044 32.500 0.032 0.000 0.718 87 K HN 0.483 nan 8.250 nan 0.000 0.442 88 W N 1.504 122.802 121.300 -0.004 0.000 2.374 88 W HA -0.137 4.521 4.660 -0.003 0.000 0.288 88 W C 1.545 178.128 176.519 0.106 0.000 1.218 88 W CA 1.396 58.803 57.345 0.104 0.000 1.245 88 W CB 0.030 29.666 29.460 0.294 0.000 1.126 88 W HN 0.008 nan 8.180 nan 0.000 0.545 89 I N -0.396 120.376 120.570 0.337 0.000 2.296 89 I HA -0.265 3.904 4.170 -0.003 0.000 0.242 89 I C 2.301 178.439 176.117 0.035 0.000 1.087 89 I CA 0.971 62.386 61.300 0.191 0.000 1.393 89 I CB -0.860 37.300 38.000 0.266 0.000 1.093 89 I HN -0.127 nan 8.210 nan 0.000 0.421 90 L N 0.463 121.717 121.223 0.052 0.000 2.083 90 L HA -0.231 4.107 4.340 -0.003 0.000 0.209 90 L C 2.018 178.879 176.870 -0.014 0.000 1.083 90 L CA 1.292 56.145 54.840 0.022 0.000 0.752 90 L CB -0.900 41.177 42.059 0.030 0.000 0.899 90 L HN 0.242 nan 8.230 nan 0.000 0.433 91 D N 0.308 120.688 120.400 -0.033 0.000 2.182 91 D HA -0.162 4.476 4.640 -0.003 0.000 0.201 91 D C 2.229 178.463 176.300 -0.110 0.000 0.986 91 D CA 1.233 55.194 54.000 -0.065 0.000 0.847 91 D CB 0.014 40.768 40.800 -0.077 0.000 0.942 91 D HN 0.327 nan 8.370 nan 0.000 0.467 92 R N -0.741 119.661 120.500 -0.164 0.000 2.282 92 R HA 0.222 4.560 4.340 -0.003 0.000 0.195 92 R C 1.886 178.124 176.300 -0.103 0.000 0.909 92 R CA 0.151 56.141 56.100 -0.184 0.000 1.039 92 R CB 0.467 30.563 30.300 -0.340 0.000 1.015 92 R HN 0.007 nan 8.270 nan 0.000 0.513 93 K N 1.010 121.375 120.400 -0.059 0.000 2.190 93 K HA 0.186 4.504 4.320 -0.003 0.000 0.202 93 K C 0.190 176.793 176.600 0.005 0.000 1.045 93 K CA 0.376 56.654 56.287 -0.014 0.000 0.976 93 K CB 0.447 32.956 32.500 0.014 0.000 0.849 93 K HN -0.042 nan 8.250 nan 0.000 0.468 94 I N 2.934 123.510 120.570 0.009 0.000 2.308 94 I HA 0.053 4.221 4.170 -0.003 0.000 0.293 94 I C -0.103 176.019 176.117 0.009 0.000 1.078 94 I CA -0.159 61.154 61.300 0.022 0.000 1.292 94 I CB 1.011 39.031 38.000 0.033 0.000 1.423 94 I HN 0.267 nan 8.210 nan 0.000 0.493 95 T N 1.788 116.348 114.554 0.011 0.000 2.762 95 T HA 0.544 4.892 4.350 -0.003 0.000 0.301 95 T C 0.758 175.464 174.700 0.010 0.000 1.299 95 T CA -0.229 61.873 62.100 0.003 0.000 1.005 95 T CB 1.514 70.376 68.868 -0.010 0.000 1.377 95 T HN 0.332 nan 8.240 nan 0.000 0.504 96 A N 0.193 123.016 122.820 0.005 0.000 2.024 96 A HA 0.005 4.323 4.320 -0.003 0.000 0.220 96 A C 1.659 179.249 177.584 0.010 0.000 1.164 96 A CA 1.834 53.876 52.037 0.009 0.000 0.643 96 A CB -0.904 18.098 19.000 0.004 0.000 0.806 96 A HN 0.827 nan 8.150 nan 0.000 0.451 97 D N -1.134 119.270 120.400 0.007 0.000 2.354 97 D HA 0.015 4.653 4.640 -0.003 0.000 0.209 97 D C 2.063 178.373 176.300 0.016 0.000 1.015 97 D CA 1.192 55.197 54.000 0.008 0.000 0.867 97 D CB 0.280 41.081 40.800 0.001 0.000 0.933 97 D HN 0.606 nan 8.370 nan 0.000 0.520 98 S N -0.919 114.793 115.700 0.021 0.000 2.591 98 S HA 0.030 4.498 4.470 -0.003 0.000 0.235 98 S C 1.921 176.549 174.600 0.047 0.000 1.074 98 S CA 0.093 58.312 58.200 0.033 0.000 0.925 98 S CB -0.064 63.154 63.200 0.030 0.000 0.818 98 S HN 0.024 nan 8.310 nan 0.000 0.535 99 V N 1.333 121.274 119.914 0.045 0.000 2.492 99 V HA 0.525 4.643 4.120 -0.003 0.000 0.241 99 V C 1.288 177.412 176.094 0.049 0.000 1.041 99 V CA 0.688 63.020 62.300 0.054 0.000 1.057 99 V CB -0.938 30.916 31.823 0.050 0.000 0.711 99 V HN 0.939 nan 8.190 nan 0.000 0.468 100 G N 0.622 109.445 108.800 0.039 0.000 2.764 100 G HA2 -0.006 3.953 3.960 -0.003 0.000 0.678 100 G HA3 -0.006 3.953 3.960 -0.003 0.000 0.678 100 G C -0.256 174.662 174.900 0.029 0.000 1.341 100 G CA -0.318 44.804 45.100 0.038 0.000 0.836 100 G HN 0.549 nan 8.290 nan 0.000 0.632 101 L N 0.438 121.675 121.223 0.024 0.000 2.456 101 L HA 0.379 4.717 4.340 -0.003 0.000 0.224 101 L C 2.108 178.988 176.870 0.017 0.000 1.148 101 L CA 2.378 57.229 54.840 0.018 0.000 0.825 101 L CB -0.352 41.716 42.059 0.014 0.000 0.937 101 L HN 0.914 nan 8.230 nan 0.000 0.450 102 G N -0.843 107.969 108.800 0.021 0.000 3.042 102 G HA2 0.316 4.274 3.960 -0.003 0.000 0.212 102 G HA3 0.316 4.274 3.960 -0.003 0.000 0.212 102 G C 1.156 176.061 174.900 0.008 0.000 1.166 102 G CA 0.269 45.377 45.100 0.013 0.000 0.767 102 G HN 0.427 nan 8.290 nan 0.000 0.546 103 L N -0.320 120.912 121.223 0.015 0.000 2.953 103 L HA 0.098 4.436 4.340 -0.003 0.000 0.258 103 L C 2.900 179.785 176.870 0.024 0.000 1.100 103 L CA 0.902 55.749 54.840 0.012 0.000 0.971 103 L CB -0.276 41.791 42.059 0.013 0.000 1.474 103 L HN 0.180 nan 8.230 nan 0.000 0.540 104 T N -1.095 113.476 114.554 0.028 0.000 2.680 104 T HA -0.294 4.054 4.350 -0.003 0.000 0.268 104 T C 2.046 176.767 174.700 0.036 0.000 1.033 104 T CA 2.203 64.323 62.100 0.033 0.000 1.152 104 T CB -0.743 68.139 68.868 0.024 0.000 0.859 104 T HN 0.445 nan 8.240 nan 0.000 0.452 105 S N 2.883 118.600 115.700 0.028 0.000 2.348 105 S HA -0.213 4.255 4.470 -0.003 0.000 0.221 105 S C 2.176 176.802 174.600 0.043 0.000 1.033 105 S CA 1.386 59.603 58.200 0.030 0.000 1.010 105 S CB -0.758 62.454 63.200 0.020 0.000 0.891 105 S HN 0.914 nan 8.310 nan 0.000 0.442 106 E N 1.520 121.743 120.200 0.039 0.000 2.072 106 E HA -0.063 4.285 4.350 -0.003 0.000 0.191 106 E C 2.271 178.935 176.600 0.107 0.000 0.985 106 E CA 0.895 57.327 56.400 0.053 0.000 0.801 106 E CB -0.568 29.139 29.700 0.012 0.000 0.750 106 E HN 0.394 nan 8.360 nan 0.000 0.452 107 L N 2.026 123.306 121.223 0.096 0.000 1.971 107 L HA -0.220 4.118 4.340 -0.003 0.000 0.215 107 L C 2.716 179.711 176.870 0.209 0.000 1.072 107 L CA 2.428 57.371 54.840 0.172 0.000 0.758 107 L CB -0.820 41.310 42.059 0.118 0.000 0.889 107 L HN 0.205 nan 8.230 nan 0.000 0.433 108 R N -0.744 119.827 120.500 0.118 0.000 2.105 108 R HA -0.154 4.185 4.340 -0.003 0.000 0.239 108 R C 2.378 178.722 176.300 0.073 0.000 1.135 108 R CA 1.809 57.957 56.100 0.080 0.000 0.967 108 R CB -0.147 30.183 30.300 0.050 0.000 0.861 108 R HN 0.371 nan 8.270 nan 0.000 0.442 109 S N 0.073 115.829 115.700 0.094 0.000 2.354 109 S HA -0.202 4.266 4.470 -0.003 0.000 0.219 109 S C 1.250 175.921 174.600 0.118 0.000 1.035 109 S CA 1.437 59.690 58.200 0.088 0.000 1.037 109 S CB -0.582 62.672 63.200 0.090 0.000 0.956 109 S HN 0.638 nan 8.310 nan 0.000 0.428 110 W N 2.375 123.660 121.300 -0.026 0.000 2.318 110 W HA -0.173 4.485 4.660 -0.003 0.000 0.313 110 W C 1.743 178.244 176.519 -0.030 0.000 1.221 110 W CA 1.435 58.760 57.345 -0.035 0.000 1.266 110 W CB -0.750 28.673 29.460 -0.061 0.000 1.150 110 W HN 0.236 nan 8.180 nan 0.000 0.496 111 L N 0.443 121.514 121.223 -0.253 0.000 2.012 111 L HA -0.249 4.089 4.340 -0.003 0.000 0.210 111 L C 2.400 179.102 176.870 -0.281 0.000 1.073 111 L CA 2.061 56.613 54.840 -0.479 0.000 0.748 111 L CB -1.027 40.919 42.059 -0.188 0.000 0.891 111 L HN 0.066 nan 8.230 nan 0.000 0.431 112 E N -0.613 119.511 120.200 -0.127 0.000 2.409 112 E HA -0.164 4.185 4.350 -0.003 0.000 0.198 112 E C 2.168 178.715 176.600 -0.088 0.000 1.024 112 E CA 1.048 57.400 56.400 -0.080 0.000 0.861 112 E CB 0.049 29.730 29.700 -0.031 0.000 0.788 112 E HN 0.475 nan 8.360 nan 0.000 0.521 113 S N 0.207 115.832 115.700 -0.126 0.000 2.421 113 S HA 0.007 4.476 4.470 -0.003 0.000 0.224 113 S C 1.020 175.541 174.600 -0.132 0.000 1.035 113 S CA -0.214 57.929 58.200 -0.095 0.000 0.953 113 S CB -0.147 63.025 63.200 -0.046 0.000 0.810 113 S HN 0.058 nan 8.310 nan 0.000 0.497 114 L N 2.752 123.826 121.223 -0.248 0.000 2.499 114 L HA 0.132 4.470 4.340 -0.003 0.000 0.281 114 L C 0.503 177.310 176.870 -0.105 0.000 1.234 114 L CA -0.146 54.565 54.840 -0.214 0.000 0.839 114 L CB 0.177 42.033 42.059 -0.339 0.000 1.104 114 L HN 0.412 nan 8.230 nan 0.000 0.500 115 E N 2.726 122.890 120.200 -0.060 0.000 2.384 115 E HA 0.039 4.388 4.350 -0.003 0.000 0.266 115 E C -1.727 174.855 176.600 -0.030 0.000 1.012 115 E CA -1.596 54.785 56.400 -0.033 0.000 0.901 115 E CB 0.310 30.001 29.700 -0.015 0.000 0.967 115 E HN 0.381 nan 8.360 nan 0.000 0.435 116 P HA -0.269 nan 4.420 nan 0.000 0.219 116 P C 1.383 178.687 177.300 0.007 0.000 1.158 116 P CA 1.919 65.014 63.100 -0.007 0.000 0.895 116 P CB 0.080 31.780 31.700 0.000 0.000 0.792 117 R N -0.109 120.395 120.500 0.007 0.000 2.148 117 R HA -0.070 4.268 4.340 -0.003 0.000 0.227 117 R C 1.823 178.121 176.300 -0.005 0.000 1.103 117 R CA 1.385 57.492 56.100 0.012 0.000 0.983 117 R CB -0.158 30.145 30.300 0.005 0.000 0.874 117 R HN 0.138 nan 8.270 nan 0.000 0.451 118 K N 0.143 120.535 120.400 -0.013 0.000 2.262 118 K HA 0.012 4.330 4.320 -0.003 0.000 0.200 118 K C 1.956 178.570 176.600 0.024 0.000 1.049 118 K CA 0.346 56.613 56.287 -0.033 0.000 0.979 118 K CB 0.045 32.550 32.500 0.008 0.000 0.773 118 K HN 0.205 nan 8.250 nan 0.000 0.474 119 L N 1.014 122.251 121.223 0.024 0.000 1.994 119 L HA -0.178 4.160 4.340 -0.003 0.000 0.208 119 L C 2.380 179.295 176.870 0.076 0.000 1.071 119 L CA 1.432 56.291 54.840 0.032 0.000 0.745 119 L CB -0.407 41.633 42.059 -0.032 0.000 0.892 119 L HN 0.154 nan 8.230 nan 0.000 0.431 120 A N -0.519 122.334 122.820 0.055 0.000 2.024 120 A HA -0.303 4.015 4.320 -0.003 0.000 0.220 120 A C 2.103 179.746 177.584 0.099 0.000 1.164 120 A CA 1.987 54.069 52.037 0.075 0.000 0.643 120 A CB -0.576 18.472 19.000 0.081 0.000 0.806 120 A HN 0.644 nan 8.150 nan 0.000 0.451 121 E N -1.816 118.414 120.200 0.050 0.000 2.152 121 E HA -0.174 4.174 4.350 -0.003 0.000 0.192 121 E C 1.419 177.986 176.600 -0.055 0.000 0.983 121 E CA 1.058 57.455 56.400 -0.006 0.000 0.818 121 E CB -0.217 29.376 29.700 -0.177 0.000 0.758 121 E HN 0.710 nan 8.360 nan 0.000 0.467 122 Y N 0.029 120.368 120.300 0.066 0.000 2.475 122 Y HA 0.093 4.641 4.550 -0.003 0.000 0.289 122 Y C 1.742 177.684 175.900 0.069 0.000 1.121 122 Y CA 0.529 58.679 58.100 0.083 0.000 1.257 122 Y CB 0.208 38.716 38.460 0.080 0.000 1.026 122 Y HN 0.063 nan 8.280 nan 0.000 0.555 123 L N -0.863 120.468 121.223 0.181 0.000 2.376 123 L HA -0.109 4.229 4.340 -0.003 0.000 0.219 123 L C 1.547 178.460 176.870 0.072 0.000 1.133 123 L CA 1.044 55.954 54.840 0.117 0.000 0.816 123 L CB -0.204 41.906 42.059 0.085 0.000 0.933 123 L HN 0.256 nan 8.230 nan 0.000 0.449 124 I N -1.411 119.198 120.570 0.064 0.000 3.445 124 I HA 0.062 4.231 4.170 -0.003 0.000 0.288 124 I C 2.416 178.546 176.117 0.022 0.000 1.198 124 I CA 0.725 62.038 61.300 0.021 0.000 1.417 124 I CB -0.332 37.660 38.000 -0.015 0.000 1.205 124 I HN 0.107 nan 8.210 nan 0.000 0.448 125 G N 0.825 109.658 108.800 0.055 0.000 2.511 125 G HA2 0.322 4.280 3.960 -0.003 0.000 0.217 125 G HA3 0.322 4.280 3.960 -0.003 0.000 0.217 125 G C 0.885 175.793 174.900 0.013 0.000 1.133 125 G CA 0.691 45.805 45.100 0.024 0.000 0.792 125 G HN 0.562 nan 8.290 nan 0.000 0.539 126 G N -1.866 106.992 108.800 0.096 0.000 2.690 126 G HA2 0.115 4.073 3.960 -0.003 0.000 0.686 126 G HA3 0.115 4.073 3.960 -0.003 0.000 0.686 126 G C -0.944 174.128 174.900 0.287 0.000 1.277 126 G CA -0.456 44.693 45.100 0.081 0.000 0.799 126 G HN 0.827 nan 8.290 nan 0.000 0.613 127 V N 1.255 121.353 119.914 0.306 0.000 2.540 127 V HA 0.822 4.940 4.120 -0.003 0.000 0.302 127 V C 0.853 177.142 176.094 0.325 0.000 1.035 127 V CA 0.006 62.498 62.300 0.319 0.000 0.873 127 V CB 1.381 33.342 31.823 0.230 0.000 0.992 127 V HN 2.050 nan 8.190 nan 0.000 0.428 128 A N 3.271 126.234 122.820 0.239 0.000 2.306 128 A HA 0.821 5.140 4.320 -0.003 0.000 0.330 128 A C 1.318 178.867 177.584 -0.059 0.000 1.146 128 A CA 0.162 52.261 52.037 0.105 0.000 0.827 128 A CB 1.290 20.343 19.000 0.088 0.000 1.178 128 A HN 1.282 nan 8.150 nan 0.000 0.490 129 A N 1.009 123.768 122.820 -0.102 0.000 1.917 129 A HA -0.216 4.103 4.320 -0.003 0.000 0.219 129 A C 1.298 178.773 177.584 -0.182 0.000 1.182 129 A CA 2.384 54.336 52.037 -0.142 0.000 0.633 129 A CB -1.084 17.836 19.000 -0.134 0.000 0.819 129 A HN 0.931 nan 8.150 nan 0.000 0.448 130 D N -0.341 119.972 120.400 -0.145 0.000 2.392 130 D HA -0.013 4.625 4.640 -0.003 0.000 0.228 130 D C 0.366 176.560 176.300 -0.175 0.000 1.003 130 D CA 1.117 55.033 54.000 -0.139 0.000 0.917 130 D CB -0.326 40.423 40.800 -0.085 0.000 0.890 130 D HN 0.488 nan 8.370 nan 0.000 0.532 131 D N -0.496 119.754 120.400 -0.251 0.000 2.354 131 D HA 0.130 4.768 4.640 -0.003 0.000 0.209 131 D C 0.126 175.893 176.300 -0.888 0.000 1.015 131 D CA 0.069 53.840 54.000 -0.382 0.000 0.867 131 D CB 0.240 40.888 40.800 -0.254 0.000 0.933 131 D HN 0.173 nan 8.370 nan 0.000 0.520 132 L N 0.523 121.251 121.223 -0.825 0.000 2.454 132 L HA 0.410 4.748 4.340 -0.003 0.000 0.256 132 L C -1.829 174.697 176.870 -0.573 0.000 1.136 132 L CA -1.806 52.439 54.840 -0.991 0.000 0.804 132 L CB -0.345 41.349 42.059 -0.609 0.000 1.181 132 L HN -0.245 nan 8.230 nan 0.000 0.469 133 P HA 0.189 nan 4.420 nan 0.000 0.273 133 P C -1.079 176.114 177.300 -0.179 0.000 1.250 133 P CA -0.488 62.476 63.100 -0.227 0.000 0.793 133 P CB 0.394 32.019 31.700 -0.125 0.000 1.011 134 A N 1.087 123.834 122.820 -0.122 0.000 2.477 134 A HA 0.506 4.824 4.320 -0.003 0.000 0.246 134 A C 0.320 177.848 177.584 -0.093 0.000 1.078 134 A CA 0.573 52.545 52.037 -0.107 0.000 0.770 134 A CB -0.669 18.282 19.000 -0.083 0.000 1.011 134 A HN 0.569 nan 8.150 nan 0.000 0.494 135 S N 0.567 116.208 115.700 -0.099 0.000 2.588 135 S HA 0.413 4.881 4.470 -0.003 0.000 0.269 135 S C 0.255 174.798 174.600 -0.094 0.000 1.157 135 S CA 0.060 58.209 58.200 -0.084 0.000 0.824 135 S CB 0.961 64.112 63.200 -0.080 0.000 1.126 135 S HN 0.874 nan 8.310 nan 0.000 0.464 136 E N 0.845 120.995 120.200 -0.084 0.000 2.230 136 E HA 0.141 4.489 4.350 -0.003 0.000 0.192 136 E C 1.681 178.213 176.600 -0.113 0.000 0.987 136 E CA 0.713 57.054 56.400 -0.098 0.000 0.841 136 E CB -0.813 28.839 29.700 -0.080 0.000 0.783 136 E HN 0.751 nan 8.360 nan 0.000 0.481 137 G N 1.586 110.333 108.800 -0.089 0.000 2.418 137 G HA2 -0.220 3.738 3.960 -0.003 0.000 0.217 137 G HA3 -0.220 3.738 3.960 -0.003 0.000 0.217 137 G C 1.716 176.549 174.900 -0.112 0.000 1.158 137 G CA 0.824 45.875 45.100 -0.082 0.000 0.771 137 G HN 0.419 nan 8.290 nan 0.000 0.545 138 A N 0.429 123.177 122.820 -0.120 0.000 2.123 138 A HA 0.105 4.423 4.320 -0.003 0.000 0.214 138 A C 2.157 179.637 177.584 -0.173 0.000 1.152 138 A CA 1.169 53.122 52.037 -0.140 0.000 0.728 138 A CB -0.164 18.747 19.000 -0.150 0.000 0.814 138 A HN 0.304 nan 8.150 nan 0.000 0.464 139 N N 0.531 119.123 118.700 -0.180 0.000 2.300 139 N HA -0.077 4.661 4.740 -0.003 0.000 0.179 139 N C 1.738 177.079 175.510 -0.283 0.000 1.016 139 N CA 1.545 54.475 53.050 -0.200 0.000 0.876 139 N CB -0.374 38.011 38.487 -0.171 0.000 0.979 139 N HN 0.754 nan 8.380 nan 0.000 0.432 140 I N -1.472 118.887 120.570 -0.353 0.000 2.394 140 I HA -0.140 4.028 4.170 -0.003 0.000 0.251 140 I C 1.966 177.579 176.117 -0.840 0.000 1.136 140 I CA 1.011 61.950 61.300 -0.602 0.000 1.425 140 I CB -0.450 37.160 38.000 -0.649 0.000 1.079 140 I HN -0.071 nan 8.210 nan 0.000 0.425 141 L N 1.079 121.987 121.223 -0.525 0.000 1.976 141 L HA -0.182 4.156 4.340 -0.003 0.000 0.209 141 L C 2.811 179.561 176.870 -0.200 0.000 1.071 141 L CA 1.845 56.517 54.840 -0.279 0.000 0.746 141 L CB -0.712 41.286 42.059 -0.102 0.000 0.890 141 L HN 0.224 nan 8.230 nan 0.000 0.432 142 K N -0.494 119.787 120.400 -0.197 0.000 2.144 142 K HA -0.283 4.035 4.320 -0.003 0.000 0.209 142 K C 2.063 178.580 176.600 -0.139 0.000 1.047 142 K CA 1.837 58.034 56.287 -0.149 0.000 0.927 142 K CB -0.253 32.158 32.500 -0.149 0.000 0.716 142 K HN 0.297 nan 8.250 nan 0.000 0.454 143 M N -0.401 119.052 119.600 -0.244 0.000 2.156 143 M HA -0.141 4.337 4.480 -0.003 0.000 0.264 143 M C 1.540 177.788 176.300 -0.088 0.000 1.067 143 M CA 1.449 56.583 55.300 -0.277 0.000 1.131 143 M CB 0.064 32.386 32.600 -0.464 0.000 1.368 143 M HN 0.062 nan 8.290 nan 0.000 0.416 144 Y N 0.254 120.489 120.300 -0.108 0.000 2.181 144 Y HA -0.211 4.338 4.550 -0.003 0.000 0.288 144 Y C 2.535 178.320 175.900 -0.192 0.000 1.146 144 Y CA 1.641 59.643 58.100 -0.164 0.000 1.164 144 Y CB -1.245 37.174 38.460 -0.069 0.000 0.982 144 Y HN 0.343 nan 8.280 nan 0.000 0.515 145 R N 0.757 121.304 120.500 0.078 0.000 2.081 145 R HA -0.162 4.176 4.340 -0.003 0.000 0.235 145 R C 1.744 178.056 176.300 0.019 0.000 1.131 145 R CA 2.006 58.124 56.100 0.030 0.000 0.960 145 R CB -0.350 29.937 30.300 -0.022 0.000 0.856 145 R HN 0.383 nan 8.270 nan 0.000 0.436 146 E N -0.406 119.829 120.200 0.057 0.000 2.021 146 E HA -0.133 4.215 4.350 -0.003 0.000 0.189 146 E C 1.957 178.609 176.600 0.087 0.000 0.980 146 E CA 0.985 57.436 56.400 0.084 0.000 0.803 146 E CB -0.238 29.556 29.700 0.158 0.000 0.766 146 E HN 0.305 nan 8.360 nan 0.000 0.449 147 Y N 0.463 120.722 120.300 -0.068 0.000 2.193 147 Y HA -0.173 4.375 4.550 -0.003 0.000 0.285 147 Y C 2.055 177.901 175.900 -0.090 0.000 1.166 147 Y CA 1.212 59.272 58.100 -0.066 0.000 1.181 147 Y CB -0.031 38.398 38.460 -0.052 0.000 0.976 147 Y HN 0.029 nan 8.280 nan 0.000 0.520 148 L N -3.146 118.052 121.223 -0.041 0.000 2.840 148 L HA 0.351 4.690 4.340 -0.003 0.000 0.249 148 L C 1.233 178.057 176.870 -0.076 0.000 1.119 148 L CA 0.473 55.223 54.840 -0.150 0.000 0.930 148 L CB 0.589 42.392 42.059 -0.428 0.000 1.295 148 L HN 0.131 nan 8.230 nan 0.000 0.534 149 G N 0.540 109.314 108.800 -0.043 0.000 2.255 149 G HA2 -0.208 3.751 3.960 -0.003 0.000 0.239 149 G HA3 -0.208 3.751 3.960 -0.003 0.000 0.239 149 G C -0.149 174.862 174.900 0.185 0.000 1.083 149 G CA -0.316 44.817 45.100 0.054 0.000 0.826 149 G HN 0.461 nan 8.290 nan 0.000 0.493 150 H N -0.416 118.670 119.070 0.028 0.000 2.508 150 H HA 0.625 5.179 4.556 -0.003 0.000 0.344 150 H C 0.544 175.869 175.328 -0.004 0.000 1.192 150 H CA -0.173 55.885 56.048 0.017 0.000 1.290 150 H CB 1.584 31.361 29.762 0.025 0.000 1.571 150 H HN 0.229 nan 8.280 nan 0.000 0.555 151 S N 0.320 116.094 115.700 0.124 0.000 2.565 151 S HA 0.010 4.478 4.470 -0.003 0.000 0.276 151 S C 0.942 175.526 174.600 -0.026 0.000 1.326 151 S CA -0.355 57.852 58.200 0.010 0.000 1.045 151 S CB 0.471 63.735 63.200 0.107 0.000 0.918 151 S HN 0.721 nan 8.310 nan 0.000 0.505 152 S N 3.430 118.977 115.700 -0.255 0.000 2.539 152 S HA 0.314 4.782 4.470 -0.003 0.000 0.221 152 S C -0.111 174.389 174.600 -0.168 0.000 0.987 152 S CA -0.459 57.626 58.200 -0.192 0.000 0.929 152 S CB -0.306 62.748 63.200 -0.242 0.000 0.832 152 S HN 0.537 nan 8.310 nan 0.000 0.492 153 F N 2.953 122.935 119.950 0.053 0.000 2.533 153 F HA 0.254 4.779 4.527 -0.003 0.000 0.378 153 F C 1.444 177.273 175.800 0.048 0.000 1.070 153 F CA -1.196 56.833 58.000 0.049 0.000 1.172 153 F CB 0.152 39.182 39.000 0.050 0.000 1.085 153 F HN 0.039 nan 8.300 nan 0.000 0.552 154 L N 2.789 124.148 121.223 0.226 0.000 2.005 154 L HA -0.061 4.277 4.340 -0.003 0.000 0.207 154 L C 0.581 177.547 176.870 0.159 0.000 1.072 154 L CA 1.330 56.258 54.840 0.146 0.000 0.744 154 L CB -0.531 41.592 42.059 0.108 0.000 0.895 154 L HN 0.315 nan 8.230 nan 0.000 0.433 155 L N 0.215 121.550 121.223 0.186 0.000 2.346 155 L HA 0.493 4.831 4.340 -0.003 0.000 0.274 155 L C -2.175 174.752 176.870 0.095 0.000 1.007 155 L CA -2.241 52.679 54.840 0.133 0.000 0.818 155 L CB 1.427 43.565 42.059 0.131 0.000 1.284 155 L HN -0.099 nan 8.230 nan 0.000 0.424 156 P HA 0.425 nan 4.420 nan 0.000 0.280 156 P C -2.901 174.239 177.300 -0.267 0.000 1.272 156 P CA -2.184 60.791 63.100 -0.208 0.000 0.819 156 P CB 0.645 32.285 31.700 -0.099 0.000 1.122 157 P HA 0.329 nan 4.420 nan 0.000 0.287 157 P C -0.524 176.648 177.300 -0.215 0.000 1.281 157 P CA 0.099 62.999 63.100 -0.333 0.000 0.781 157 P CB 0.358 31.787 31.700 -0.453 0.000 0.903 158 L N 6.017 127.152 121.223 -0.146 0.000 2.825 158 L HA 0.286 4.624 4.340 -0.003 0.000 0.236 158 L C -1.229 175.567 176.870 -0.123 0.000 1.301 158 L CA -1.453 53.334 54.840 -0.089 0.000 0.977 158 L CB 0.877 42.913 42.059 -0.037 0.000 1.300 158 L HN 0.271 nan 8.230 nan 0.000 0.486 159 P HA -0.192 nan 4.420 nan 0.000 0.217 159 P C 0.534 177.769 177.300 -0.107 0.000 1.148 159 P CA 1.364 64.158 63.100 -0.509 0.000 0.828 159 P CB 0.141 31.356 31.700 -0.809 0.000 0.783 160 N N -0.312 118.468 118.700 0.133 0.000 2.515 160 N HA -0.033 4.705 4.740 -0.003 0.000 0.191 160 N C 1.349 176.943 175.510 0.139 0.000 1.182 160 N CA 1.146 54.365 53.050 0.283 0.000 0.879 160 N CB -0.573 38.181 38.487 0.445 0.000 0.984 160 N HN 0.363 nan 8.380 nan 0.000 0.453 161 T N -1.301 113.279 114.554 0.043 0.000 2.962 161 T HA -0.203 4.145 4.350 -0.003 0.000 0.270 161 T C 1.794 176.481 174.700 -0.021 0.000 1.088 161 T CA 0.695 62.806 62.100 0.018 0.000 1.127 161 T CB -0.136 68.712 68.868 -0.035 0.000 0.883 161 T HN 0.275 nan 8.240 nan 0.000 0.493 162 Q N 0.532 120.271 119.800 -0.101 0.000 2.248 162 Q HA -0.113 4.225 4.340 -0.003 0.000 0.208 162 Q C -0.186 175.617 176.000 -0.328 0.000 0.984 162 Q CA 1.004 56.657 55.803 -0.250 0.000 0.875 162 Q CB -0.354 28.167 28.738 -0.363 0.000 0.910 162 Q HN 0.599 nan 8.270 nan 0.000 0.433 163 F N 1.600 121.633 119.950 0.140 0.000 2.467 163 F HA 0.197 4.722 4.527 -0.003 0.000 0.349 163 F C 1.276 177.120 175.800 0.073 0.000 1.182 163 F CA -0.116 57.940 58.000 0.094 0.000 1.279 163 F CB 0.345 39.384 39.000 0.065 0.000 1.626 163 F HN 0.042 nan 8.300 nan 0.000 0.596 164 T N -2.549 112.122 114.554 0.195 0.000 2.962 164 T HA -0.208 4.140 4.350 -0.003 0.000 0.270 164 T C 2.218 176.998 174.700 0.133 0.000 1.088 164 T CA 0.846 63.028 62.100 0.137 0.000 1.127 164 T CB -0.110 68.826 68.868 0.112 0.000 0.883 164 T HN 0.279 nan 8.240 nan 0.000 0.493 165 R N 2.195 122.776 120.500 0.136 0.000 2.139 165 R HA -0.115 4.223 4.340 -0.003 0.000 0.243 165 R C 1.502 177.849 176.300 0.079 0.000 1.145 165 R CA 1.950 58.096 56.100 0.077 0.000 0.976 165 R CB -0.813 29.513 30.300 0.045 0.000 0.866 165 R HN 0.440 nan 8.270 nan 0.000 0.449 166 D N -1.666 118.789 120.400 0.091 0.000 2.327 166 D HA 0.021 4.660 4.640 -0.003 0.000 0.205 166 D C 1.303 177.676 176.300 0.121 0.000 0.989 166 D CA 1.274 55.332 54.000 0.096 0.000 0.873 166 D CB 0.123 40.984 40.800 0.101 0.000 0.955 166 D HN 0.258 nan 8.370 nan 0.000 0.515 167 T N 0.008 114.631 114.554 0.114 0.000 2.904 167 T HA -0.019 4.329 4.350 -0.003 0.000 0.267 167 T C 1.248 175.992 174.700 0.074 0.000 1.059 167 T CA 1.086 63.240 62.100 0.091 0.000 1.137 167 T CB 0.091 68.999 68.868 0.067 0.000 0.879 167 T HN 0.285 nan 8.240 nan 0.000 0.467 168 T N -0.313 114.293 114.554 0.086 0.000 2.853 168 T HA 0.595 4.943 4.350 -0.003 0.000 0.311 168 T C -1.024 173.716 174.700 0.066 0.000 1.307 168 T CA -1.243 60.899 62.100 0.070 0.000 1.019 168 T CB 1.556 70.514 68.868 0.150 0.000 1.264 168 T HN 0.416 nan 8.240 nan 0.000 0.497 169 C N -0.320 118.964 119.300 -0.028 0.000 2.994 169 C HA 0.884 5.343 4.460 -0.003 0.000 0.305 169 C C -1.474 173.428 174.990 -0.146 0.000 1.251 169 C CA -1.179 57.851 59.018 0.020 0.000 1.478 169 C CB -0.086 27.689 27.740 0.059 0.000 1.922 169 C HN 0.980 nan 8.230 nan 0.000 0.472 170 W N 1.507 122.773 121.300 -0.057 0.000 2.361 170 W HA 0.729 5.387 4.660 -0.004 0.000 0.309 170 W C -0.217 176.271 176.519 -0.052 0.000 1.122 170 W CA -0.888 56.401 57.345 -0.092 0.000 1.208 170 W CB 1.026 30.377 29.460 -0.181 0.000 1.246 170 W HN 0.529 nan 8.180 nan 0.000 0.490 171 I N 5.243 125.951 120.570 0.231 0.000 2.502 171 I HA 0.163 4.332 4.170 -0.003 0.000 0.276 171 I C -1.062 175.295 176.117 0.399 0.000 1.057 171 I CA -1.092 60.304 61.300 0.161 0.000 1.163 171 I CB 0.078 38.181 38.000 0.173 0.000 1.288 171 I HN 0.408 nan 8.210 nan 0.000 0.479 172 Y N 3.797 124.248 120.300 0.252 0.000 2.900 172 Y HA -0.231 4.317 4.550 -0.003 0.000 0.146 172 Y C 1.509 177.698 175.900 0.481 0.000 1.748 172 Y CA 0.670 58.953 58.100 0.305 0.000 0.997 172 Y CB -1.141 37.550 38.460 0.384 0.000 1.596 172 Y HN 0.962 nan 8.280 nan 0.000 0.335 173 G N 0.968 110.045 108.800 0.463 0.000 2.341 173 G HA2 0.052 4.011 3.960 -0.003 0.000 0.292 173 G HA3 0.052 4.011 3.960 -0.003 0.000 0.292 173 G C 0.440 175.521 174.900 0.302 0.000 1.021 173 G CA 0.585 45.956 45.100 0.452 0.000 0.905 173 G HN 1.664 nan 8.290 nan 0.000 0.508 174 G N -2.595 106.304 108.800 0.164 0.000 2.698 174 G HA2 0.776 4.734 3.960 -0.003 0.000 0.293 174 G HA3 0.776 4.734 3.960 -0.003 0.000 0.293 174 G C -1.287 173.134 174.900 -0.799 0.000 1.437 174 G CA 0.111 44.721 45.100 -0.816 0.000 0.852 174 G HN 1.452 nan 8.290 nan 0.000 0.499 175 V N -0.096 119.140 119.914 -1.130 0.000 3.049 175 V HA 0.901 5.019 4.120 -0.003 0.000 0.309 175 V C -0.462 175.324 176.094 -0.515 0.000 1.148 175 V CA -0.041 61.588 62.300 -1.118 0.000 0.990 175 V CB 2.474 32.908 31.823 -2.315 0.000 1.039 175 V HN 1.456 nan 8.190 nan 0.000 0.430 176 T N 3.809 118.203 114.554 -0.268 0.000 2.829 176 T HA 0.661 5.009 4.350 -0.003 0.000 0.280 176 T C -0.607 174.061 174.700 -0.052 0.000 0.999 176 T CA -0.644 61.435 62.100 -0.035 0.000 0.983 176 T CB 1.253 70.201 68.868 0.134 0.000 0.968 176 T HN 0.648 nan 8.240 nan 0.000 0.446 177 L N 3.903 125.109 121.223 -0.028 0.000 2.288 177 L HA 0.378 4.716 4.340 -0.003 0.000 0.283 177 L C 0.000 176.863 176.870 -0.012 0.000 1.072 177 L CA -1.006 53.832 54.840 -0.002 0.000 0.862 177 L CB -0.150 41.917 42.059 0.013 0.000 1.245 177 L HN 0.633 nan 8.230 nan 0.000 0.432 178 N N 4.201 122.916 118.700 0.026 0.000 2.520 178 N HA 0.257 4.995 4.740 -0.003 0.000 0.273 178 N C -2.502 173.015 175.510 0.011 0.000 1.155 178 N CA -1.605 51.465 53.050 0.033 0.000 0.967 178 N CB 0.648 39.179 38.487 0.074 0.000 1.092 178 N HN 0.229 nan 8.380 nan 0.000 0.457 179 P HA 0.172 nan 4.420 nan 0.000 0.279 179 P C 0.100 177.435 177.300 0.060 0.000 1.318 179 P CA -0.185 62.905 63.100 -0.017 0.000 0.819 179 P CB 0.369 31.973 31.700 -0.161 0.000 0.927 180 M N 3.192 122.853 119.600 0.102 0.000 2.248 180 M HA -0.002 4.476 4.480 -0.003 0.000 0.337 180 M C 1.206 177.605 176.300 0.165 0.000 1.121 180 M CA 0.116 55.501 55.300 0.142 0.000 1.155 180 M CB -0.220 32.476 32.600 0.160 0.000 1.514 180 M HN 0.391 nan 8.290 nan 0.000 0.452 181 Y N 2.148 122.430 120.300 -0.030 0.000 2.130 181 Y HA -0.004 4.544 4.550 -0.003 0.000 0.287 181 Y C 0.024 175.815 175.900 -0.183 0.000 1.124 181 Y CA 0.460 58.446 58.100 -0.191 0.000 1.118 181 Y CB -0.298 37.934 38.460 -0.380 0.000 0.994 181 Y HN 0.585 nan 8.280 nan 0.000 0.497 182 W N 2.427 123.701 121.300 -0.043 0.000 2.266 182 W HA 0.218 4.876 4.660 -0.003 0.000 0.317 182 W C -1.378 175.131 176.519 -0.016 0.000 1.310 182 W CA -1.904 55.356 57.345 -0.141 0.000 1.207 182 W CB 0.374 29.760 29.460 -0.124 0.000 1.199 182 W HN 0.047 nan 8.180 nan 0.000 0.544 183 P HA -0.266 nan 4.420 nan 0.000 0.219 183 P C 1.449 178.841 177.300 0.153 0.000 1.146 183 P CA 2.187 65.391 63.100 0.173 0.000 0.808 183 P CB 0.071 31.854 31.700 0.137 0.000 0.779 184 A N 0.037 122.955 122.820 0.164 0.000 1.978 184 A HA -0.204 4.114 4.320 -0.003 0.000 0.220 184 A C 2.068 179.720 177.584 0.114 0.000 1.170 184 A CA 1.484 53.581 52.037 0.100 0.000 0.636 184 A CB -0.829 18.199 19.000 0.046 0.000 0.810 184 A HN 0.182 nan 8.150 nan 0.000 0.448 185 R N -1.551 119.053 120.500 0.173 0.000 2.362 185 R HA 0.184 4.522 4.340 -0.003 0.000 0.227 185 R C 1.762 178.142 176.300 0.135 0.000 0.905 185 R CA -0.060 56.137 56.100 0.161 0.000 1.067 185 R CB 0.072 30.504 30.300 0.221 0.000 1.078 185 R HN 0.441 nan 8.270 nan 0.000 0.516 186 R N 0.828 121.405 120.500 0.129 0.000 2.152 186 R HA -0.097 4.241 4.340 -0.003 0.000 0.232 186 R C 1.674 178.024 176.300 0.084 0.000 1.117 186 R CA 1.105 57.271 56.100 0.110 0.000 0.981 186 R CB 0.016 30.382 30.300 0.110 0.000 0.870 186 R HN 0.263 nan 8.270 nan 0.000 0.451 187 Q N 0.066 119.907 119.800 0.069 0.000 2.472 187 Q HA -0.082 4.257 4.340 -0.003 0.000 0.208 187 Q C 1.231 177.260 176.000 0.048 0.000 0.958 187 Q CA 0.570 56.404 55.803 0.052 0.000 0.932 187 Q CB 0.365 29.127 28.738 0.040 0.000 1.007 187 Q HN 0.453 nan 8.270 nan 0.000 0.508 188 E N -0.204 120.028 120.200 0.053 0.000 2.051 188 E HA -0.153 4.195 4.350 -0.003 0.000 0.192 188 E C 1.870 178.487 176.600 0.029 0.000 0.991 188 E CA 1.674 58.097 56.400 0.039 0.000 0.799 188 E CB -0.002 29.731 29.700 0.055 0.000 0.748 188 E HN 0.300 nan 8.360 nan 0.000 0.449 189 T N 2.244 116.824 114.554 0.044 0.000 2.685 189 T HA -0.226 4.122 4.350 -0.003 0.000 0.268 189 T C 1.858 176.589 174.700 0.052 0.000 1.034 189 T CA 1.243 63.366 62.100 0.038 0.000 1.149 189 T CB -0.403 68.499 68.868 0.057 0.000 0.860 189 T HN 0.039 nan 8.240 nan 0.000 0.449 190 L N 1.375 122.643 121.223 0.075 0.000 1.978 190 L HA -0.111 4.227 4.340 -0.003 0.000 0.218 190 L C 2.263 179.229 176.870 0.160 0.000 1.075 190 L CA 1.714 56.629 54.840 0.126 0.000 0.767 190 L CB -1.071 41.033 42.059 0.076 0.000 0.890 190 L HN 0.285 nan 8.230 nan 0.000 0.434 191 L N -1.212 120.063 121.223 0.088 0.000 1.971 191 L HA -0.286 4.052 4.340 -0.003 0.000 0.215 191 L C 2.365 179.214 176.870 -0.034 0.000 1.072 191 L CA 2.218 57.093 54.840 0.057 0.000 0.758 191 L CB -1.623 40.444 42.059 0.013 0.000 0.889 191 L HN 0.327 nan 8.230 nan 0.000 0.433 192 T N -1.251 113.226 114.554 -0.128 0.000 2.759 192 T HA -0.188 4.160 4.350 -0.003 0.000 0.269 192 T C 1.882 176.292 174.700 -0.483 0.000 1.042 192 T CA 1.874 63.761 62.100 -0.356 0.000 1.140 192 T CB -0.402 68.247 68.868 -0.365 0.000 0.864 192 T HN 0.368 nan 8.240 nan 0.000 0.455 193 T N 1.853 116.296 114.554 -0.186 0.000 2.788 193 T HA -0.009 4.339 4.350 -0.003 0.000 0.268 193 T C 2.416 177.021 174.700 -0.157 0.000 1.044 193 T CA 1.079 63.130 62.100 -0.082 0.000 1.139 193 T CB -0.510 68.441 68.868 0.137 0.000 0.867 193 T HN 0.469 nan 8.240 nan 0.000 0.454 194 A N 1.019 123.808 122.820 -0.052 0.000 1.933 194 A HA -0.024 4.295 4.320 -0.003 0.000 0.218 194 A C 2.256 179.794 177.584 -0.076 0.000 1.175 194 A CA 1.118 53.087 52.037 -0.114 0.000 0.628 194 A CB -0.703 18.449 19.000 0.254 0.000 0.814 194 A HN 0.527 nan 8.150 nan 0.000 0.444 195 I N -1.766 118.743 120.570 -0.101 0.000 2.163 195 I HA -0.247 3.921 4.170 -0.003 0.000 0.240 195 I C 2.317 178.437 176.117 0.006 0.000 1.081 195 I CA 1.356 62.630 61.300 -0.044 0.000 1.353 195 I CB -0.523 37.333 38.000 -0.240 0.000 1.054 195 I HN 0.358 nan 8.210 nan 0.000 0.407 196 Y N 1.021 121.154 120.300 -0.278 0.000 2.274 196 Y HA -0.235 4.313 4.550 -0.003 0.000 0.290 196 Y C 2.499 178.381 175.900 -0.031 0.000 1.145 196 Y CA 0.997 58.921 58.100 -0.292 0.000 1.203 196 Y CB -0.925 37.368 38.460 -0.278 0.000 0.984 196 Y HN 0.067 nan 8.280 nan 0.000 0.533 197 K N -0.558 119.759 120.400 -0.139 0.000 2.025 197 K HA -0.067 4.252 4.320 -0.003 0.000 0.207 197 K C 1.323 177.563 176.600 -0.601 0.000 1.049 197 K CA 1.666 57.607 56.287 -0.578 0.000 0.933 197 K CB -0.387 31.338 32.500 -1.291 0.000 0.714 197 K HN 0.201 nan 8.250 nan 0.000 0.438 198 F N -1.394 118.538 119.950 -0.030 0.000 2.712 198 F HA 0.192 4.717 4.527 -0.003 0.000 0.297 198 F C 0.827 176.705 175.800 0.129 0.000 1.114 198 F CA -0.403 57.602 58.000 0.009 0.000 1.305 198 F CB -0.271 38.690 39.000 -0.064 0.000 1.086 198 F HN 0.030 nan 8.300 nan 0.000 0.599 199 H N 3.581 122.834 119.070 0.304 0.000 2.886 199 H HA 0.042 4.596 4.556 -0.003 0.000 0.329 199 H C -1.769 173.686 175.328 0.211 0.000 1.044 199 H CA -1.171 55.043 56.048 0.276 0.000 1.456 199 H CB 1.428 31.416 29.762 0.376 0.000 1.464 199 H HN -0.085 nan 8.280 nan 0.000 0.573 200 P HA -0.177 nan 4.420 nan 0.000 0.218 200 P C 0.985 178.343 177.300 0.097 0.000 1.146 200 P CA 1.307 64.398 63.100 -0.015 0.000 0.820 200 P CB 0.264 31.857 31.700 -0.177 0.000 0.778 201 E N -2.667 117.724 120.200 0.318 0.000 2.478 201 E HA -0.046 4.303 4.350 -0.003 0.000 0.198 201 E C 0.923 177.159 176.600 -0.607 0.000 1.046 201 E CA 0.855 57.130 56.400 -0.209 0.000 0.870 201 E CB -0.108 29.288 29.700 -0.507 0.000 0.818 201 E HN 0.385 nan 8.360 nan 0.000 0.527 202 F N -0.757 119.361 119.950 0.281 0.000 2.496 202 F HA 0.267 4.792 4.527 -0.003 0.000 0.274 202 F C 2.173 178.139 175.800 0.277 0.000 0.924 202 F CA 0.251 58.447 58.000 0.326 0.000 1.147 202 F CB -0.837 38.404 39.000 0.402 0.000 0.969 202 F HN -0.125 nan 8.300 nan 0.000 0.749 203 A N 1.044 124.069 122.820 0.342 0.000 1.909 203 A HA -0.256 4.063 4.320 -0.003 0.000 0.221 203 A C 1.462 179.087 177.584 0.067 0.000 1.223 203 A CA 2.460 54.591 52.037 0.156 0.000 0.658 203 A CB -1.010 18.069 19.000 0.131 0.000 0.831 203 A HN 0.474 nan 8.150 nan 0.000 0.462 204 N N -0.151 118.591 118.700 0.069 0.000 2.320 204 N HA 0.391 5.129 4.740 -0.003 0.000 0.237 204 N C -0.103 175.428 175.510 0.035 0.000 1.129 204 N CA 0.694 53.759 53.050 0.026 0.000 0.854 204 N CB 0.251 38.750 38.487 0.020 0.000 1.083 204 N HN 0.511 nan 8.380 nan 0.000 0.504 205 A N 0.502 123.374 122.820 0.086 0.000 2.303 205 A HA 0.342 4.660 4.320 -0.003 0.000 0.317 205 A C 0.340 177.974 177.584 0.083 0.000 1.149 205 A CA -0.456 51.674 52.037 0.155 0.000 0.822 205 A CB 1.293 20.503 19.000 0.349 0.000 1.131 205 A HN -0.017 nan 8.150 nan 0.000 0.493 206 E N 1.062 121.336 120.200 0.123 0.000 2.194 206 E HA 0.545 4.893 4.350 -0.003 0.000 0.284 206 E C -1.243 175.513 176.600 0.260 0.000 1.035 206 E CA 0.407 56.848 56.400 0.069 0.000 0.836 206 E CB 0.745 30.487 29.700 0.070 0.000 1.070 206 E HN 0.578 nan 8.360 nan 0.000 0.401 207 F N -0.009 119.945 119.950 0.006 0.000 2.780 207 F HA 0.309 4.834 4.527 -0.003 0.000 0.320 207 F C -1.002 174.665 175.800 -0.223 0.000 1.118 207 F CA -1.144 56.834 58.000 -0.038 0.000 0.964 207 F CB 0.500 39.580 39.000 0.133 0.000 1.249 207 F HN 0.092 nan 8.300 nan 0.000 0.455 208 E N 1.773 121.860 120.200 -0.188 0.000 2.283 208 E HA 0.669 5.017 4.350 -0.003 0.000 0.267 208 E C -0.927 175.324 176.600 -0.581 0.000 1.045 208 E CA -0.605 55.469 56.400 -0.543 0.000 0.884 208 E CB 1.362 30.397 29.700 -1.108 0.000 1.106 208 E HN 0.657 nan 8.360 nan 0.000 0.408 209 I N 3.350 123.675 120.570 -0.409 0.000 2.442 209 I HA 0.146 4.314 4.170 -0.003 0.000 0.279 209 I C 0.138 176.194 176.117 -0.101 0.000 1.081 209 I CA -0.332 60.804 61.300 -0.272 0.000 1.197 209 I CB 0.391 38.312 38.000 -0.132 0.000 1.394 209 I HN 0.707 nan 8.210 nan 0.000 0.488 210 W N 4.307 125.606 121.300 -0.002 0.000 2.321 210 W HA -0.194 4.465 4.660 -0.002 0.000 0.306 210 W C 0.695 177.288 176.519 0.123 0.000 1.217 210 W CA 0.499 57.870 57.345 0.043 0.000 1.257 210 W CB -0.029 29.444 29.460 0.021 0.000 1.145 210 W HN 0.426 nan 8.180 nan 0.000 0.509 211 Y N -0.899 119.500 120.300 0.164 0.000 2.620 211 Y HA 0.507 5.056 4.550 -0.003 0.000 0.331 211 Y C -0.045 175.868 175.900 0.022 0.000 1.173 211 Y CA -0.722 57.425 58.100 0.078 0.000 1.076 211 Y CB 0.928 39.418 38.460 0.050 0.000 1.336 211 Y HN 0.090 nan 8.280 nan 0.000 0.459 212 G N 3.541 111.878 108.800 -0.772 0.000 2.525 212 G HA2 0.354 4.312 3.960 -0.003 0.000 0.685 212 G HA3 0.354 4.312 3.960 -0.003 0.000 0.685 212 G C -2.048 172.758 174.900 -0.157 0.000 1.285 212 G CA -0.367 44.424 45.100 -0.515 0.000 0.849 212 G HN 1.098 nan 8.290 nan 0.000 0.653 213 D N 1.333 121.750 120.400 0.028 0.000 2.229 213 D HA 0.243 4.881 4.640 -0.003 0.000 0.209 213 D C -1.176 175.208 176.300 0.139 0.000 1.295 213 D CA -0.256 53.797 54.000 0.089 0.000 0.913 213 D CB 1.436 42.260 40.800 0.040 0.000 1.581 213 D HN 0.189 nan 8.370 nan 0.000 0.502 214 P HA -0.150 nan 4.420 nan 0.000 0.219 214 P C 0.658 177.963 177.300 0.007 0.000 1.144 214 P CA 0.933 64.082 63.100 0.081 0.000 0.806 214 P CB 0.666 32.425 31.700 0.097 0.000 0.771 215 D N -0.179 120.210 120.400 -0.018 0.000 2.162 215 D HA -0.033 4.605 4.640 -0.003 0.000 0.205 215 D C 1.150 177.388 176.300 -0.103 0.000 0.964 215 D CA 0.658 54.612 54.000 -0.077 0.000 0.847 215 D CB -0.139 40.617 40.800 -0.072 0.000 0.988 215 D HN 0.286 nan 8.370 nan 0.000 0.480 216 K N 1.508 121.822 120.400 -0.143 0.000 2.258 216 K HA -0.007 4.311 4.320 -0.003 0.000 0.264 216 K C -0.404 175.928 176.600 -0.447 0.000 1.007 216 K CA -0.338 55.774 56.287 -0.292 0.000 0.941 216 K CB 0.911 33.188 32.500 -0.372 0.000 0.966 216 K HN -0.241 nan 8.250 nan 0.000 0.480 217 D N 1.859 122.039 120.400 -0.366 0.000 2.274 217 D HA 0.086 4.724 4.640 -0.003 0.000 0.239 217 D C 0.236 176.333 176.300 -0.338 0.000 1.104 217 D CA -0.184 53.661 54.000 -0.259 0.000 0.840 217 D CB 0.710 41.440 40.800 -0.116 0.000 1.100 217 D HN 0.582 nan 8.370 nan 0.000 0.477 218 H N 3.087 122.156 119.070 -0.000 0.000 2.595 218 H HA 0.193 4.747 4.556 -0.003 0.000 0.265 218 H C 1.583 176.922 175.328 0.018 0.000 0.953 218 H CA 0.605 56.659 56.048 0.011 0.000 1.197 218 H CB 0.620 30.395 29.762 0.020 0.000 1.438 218 H HN 0.692 nan 8.280 nan 0.000 0.531 219 G N 1.247 110.107 108.800 0.100 0.000 2.620 219 G HA2 -0.397 3.561 3.960 -0.003 0.000 0.315 219 G HA3 -0.397 3.561 3.960 -0.003 0.000 0.315 219 G C 1.319 176.257 174.900 0.063 0.000 1.179 219 G CA 0.919 46.057 45.100 0.064 0.000 0.971 219 G HN 0.410 nan 8.290 nan 0.000 0.544 220 S N 0.735 116.457 115.700 0.036 0.000 2.558 220 S HA 0.374 4.842 4.470 -0.003 0.000 0.217 220 S C 1.025 175.610 174.600 -0.025 0.000 0.975 220 S CA 0.882 59.080 58.200 -0.005 0.000 0.912 220 S CB 0.241 63.425 63.200 -0.027 0.000 0.776 220 S HN 0.650 nan 8.310 nan 0.000 0.526 221 S N 3.241 118.960 115.700 0.032 0.000 2.422 221 S HA 0.368 4.837 4.470 -0.003 0.000 0.283 221 S C 0.250 174.858 174.600 0.013 0.000 1.163 221 S CA -0.459 57.757 58.200 0.026 0.000 1.054 221 S CB 0.439 63.717 63.200 0.131 0.000 0.967 221 S HN 0.551 nan 8.310 nan 0.000 0.499 222 T N 2.114 116.628 114.554 -0.066 0.000 2.886 222 T HA 0.711 5.059 4.350 -0.003 0.000 0.292 222 T C -0.811 173.840 174.700 -0.082 0.000 1.012 222 T CA -0.820 61.242 62.100 -0.063 0.000 0.982 222 T CB 1.094 69.895 68.868 -0.111 0.000 1.018 222 T HN 0.461 nan 8.240 nan 0.000 0.451 223 L N 1.841 123.054 121.223 -0.017 0.000 2.431 223 L HA 0.680 5.019 4.340 -0.003 0.000 0.266 223 L C -1.339 175.562 176.870 0.051 0.000 0.978 223 L CA -0.609 54.225 54.840 -0.011 0.000 0.822 223 L CB 2.047 44.105 42.059 -0.003 0.000 1.310 223 L HN 0.872 nan 8.230 nan 0.000 0.409 224 E N 2.776 123.024 120.200 0.081 0.000 2.260 224 E HA 0.231 4.579 4.350 -0.003 0.000 0.266 224 E C 0.477 177.177 176.600 0.166 0.000 0.887 224 E CA -0.278 56.217 56.400 0.159 0.000 0.777 224 E CB 2.072 31.939 29.700 0.278 0.000 1.205 224 E HN 0.876 nan 8.360 nan 0.000 0.414 225 G N 2.948 111.823 108.800 0.126 0.000 2.596 225 G HA2 -0.358 3.600 3.960 -0.003 0.000 0.223 225 G HA3 -0.358 3.600 3.960 -0.003 0.000 0.223 225 G C 1.287 176.266 174.900 0.131 0.000 1.120 225 G CA 1.181 46.347 45.100 0.109 0.000 0.752 225 G HN 0.658 nan 8.290 nan 0.000 0.596 226 G N -0.156 108.706 108.800 0.104 0.000 2.501 226 G HA2 -0.092 3.866 3.960 -0.003 0.000 0.220 226 G HA3 -0.092 3.866 3.960 -0.003 0.000 0.220 226 G C 1.260 176.292 174.900 0.220 0.000 1.114 226 G CA 1.133 46.286 45.100 0.089 0.000 0.757 226 G HN 0.411 nan 8.290 nan 0.000 0.559 227 D N -0.501 120.033 120.400 0.225 0.000 2.349 227 D HA 0.127 4.765 4.640 -0.003 0.000 0.214 227 D C 0.480 176.854 176.300 0.123 0.000 1.063 227 D CA 0.146 54.239 54.000 0.155 0.000 0.847 227 D CB 1.026 41.883 40.800 0.095 0.000 0.933 227 D HN 0.097 nan 8.370 nan 0.000 0.513 228 V N 1.569 121.563 119.914 0.133 0.000 2.435 228 V HA 0.456 4.574 4.120 -0.003 0.000 0.290 228 V C 0.061 176.241 176.094 0.143 0.000 1.030 228 V CA -0.357 62.007 62.300 0.106 0.000 0.881 228 V CB 2.026 33.888 31.823 0.065 0.000 0.983 228 V HN -0.070 nan 8.190 nan 0.000 0.445 229 M N 7.094 126.772 119.600 0.130 0.000 2.149 229 M HA 0.353 4.831 4.480 -0.003 0.000 0.273 229 M C -3.012 173.314 176.300 0.043 0.000 0.972 229 M CA -1.172 54.212 55.300 0.139 0.000 0.984 229 M CB 3.210 35.975 32.600 0.275 0.000 1.699 229 M HN 0.335 nan 8.290 nan 0.000 0.462 230 P HA 0.248 nan 4.420 nan 0.000 0.253 230 P C 0.472 177.675 177.300 -0.161 0.000 1.667 230 P CA -0.302 62.618 63.100 -0.299 0.000 1.118 230 P CB -0.214 31.016 31.700 -0.784 0.000 1.595 231 I N -0.587 119.995 120.570 0.021 0.000 3.176 231 I HA 0.207 4.375 4.170 -0.003 0.000 0.275 231 I C 1.125 177.279 176.117 0.062 0.000 1.298 231 I CA 0.875 62.158 61.300 -0.029 0.000 1.445 231 I CB -0.591 37.410 38.000 0.003 0.000 1.075 231 I HN 0.395 nan 8.210 nan 0.000 0.482 232 G N 1.622 110.592 108.800 0.283 0.000 2.227 232 G HA2 -0.236 3.722 3.960 -0.003 0.000 0.168 232 G HA3 -0.236 3.722 3.960 -0.003 0.000 0.168 232 G C 0.279 175.272 174.900 0.155 0.000 1.006 232 G CA 0.114 45.375 45.100 0.267 0.000 0.684 232 G HN 0.397 nan 8.290 nan 0.000 0.489 233 N N 0.162 118.941 118.700 0.132 0.000 2.187 233 N HA 0.448 5.186 4.740 -0.003 0.000 0.212 233 N C 1.559 177.056 175.510 -0.022 0.000 1.152 233 N CA 1.513 54.586 53.050 0.040 0.000 0.872 233 N CB 0.553 39.070 38.487 0.050 0.000 1.025 233 N HN 1.299 nan 8.380 nan 0.000 0.514 234 G N -0.706 108.041 108.800 -0.087 0.000 2.157 234 G HA2 -0.229 3.730 3.960 -0.003 0.000 0.239 234 G HA3 -0.229 3.730 3.960 -0.003 0.000 0.239 234 G C -0.274 174.660 174.900 0.058 0.000 0.982 234 G CA 0.160 45.154 45.100 -0.177 0.000 0.650 234 G HN 0.159 nan 8.290 nan 0.000 0.527 235 V N 0.577 120.588 119.914 0.162 0.000 2.539 235 V HA 0.709 4.827 4.120 -0.003 0.000 0.292 235 V C 0.378 176.629 176.094 0.263 0.000 1.045 235 V CA -0.583 61.831 62.300 0.190 0.000 0.945 235 V CB 1.924 33.832 31.823 0.141 0.000 0.993 235 V HN 0.395 nan 8.190 nan 0.000 0.464 236 V N 5.709 125.737 119.914 0.189 0.000 2.577 236 V HA 0.482 4.600 4.120 -0.003 0.000 0.303 236 V C -0.412 175.752 176.094 0.117 0.000 1.042 236 V CA -0.610 61.772 62.300 0.135 0.000 0.872 236 V CB 1.791 33.654 31.823 0.067 0.000 0.998 236 V HN 0.610 nan 8.190 nan 0.000 0.423 237 L N 5.509 126.815 121.223 0.139 0.000 2.307 237 L HA 0.643 4.981 4.340 -0.003 0.000 0.282 237 L C -0.643 176.305 176.870 0.130 0.000 1.051 237 L CA -0.321 54.625 54.840 0.176 0.000 0.804 237 L CB 1.359 43.582 42.059 0.274 0.000 1.197 237 L HN 0.483 nan 8.230 nan 0.000 0.431 238 I N 2.172 122.802 120.570 0.099 0.000 2.534 238 I HA 0.289 4.457 4.170 -0.003 0.000 0.286 238 I C 0.385 176.511 176.117 0.015 0.000 1.094 238 I CA -0.441 60.884 61.300 0.042 0.000 1.055 238 I CB 2.033 40.022 38.000 -0.018 0.000 1.225 238 I HN 0.635 nan 8.210 nan 0.000 0.435 239 G N 6.234 115.035 108.800 0.002 0.000 2.467 239 G HA2 0.523 4.481 3.960 -0.003 0.000 0.257 239 G HA3 0.523 4.481 3.960 -0.003 0.000 0.257 239 G C -0.660 174.197 174.900 -0.072 0.000 1.227 239 G CA -0.322 44.747 45.100 -0.051 0.000 0.835 239 G HN 0.604 nan 8.290 nan 0.000 0.556 240 M N 1.506 121.049 119.600 -0.094 0.000 2.619 240 M HA 0.585 5.063 4.480 -0.003 0.000 0.297 240 M C 0.324 176.546 176.300 -0.129 0.000 1.229 240 M CA 0.211 55.438 55.300 -0.120 0.000 0.860 240 M CB 2.073 34.596 32.600 -0.129 0.000 1.741 240 M HN 1.523 nan 8.290 nan 0.000 0.462 241 G N 2.838 111.540 108.800 -0.164 0.000 2.473 241 G HA2 -0.141 3.817 3.960 -0.003 0.000 0.289 241 G HA3 -0.141 3.817 3.960 -0.003 0.000 0.289 241 G C -0.487 174.316 174.900 -0.161 0.000 1.084 241 G CA 0.722 45.725 45.100 -0.163 0.000 1.215 241 G HN 1.049 nan 8.290 nan 0.000 0.527 242 E N -1.413 118.644 120.200 -0.239 0.000 2.262 242 E HA 0.062 4.410 4.350 -0.003 0.000 0.290 242 E C 1.876 178.252 176.600 -0.373 0.000 1.066 242 E CA 0.094 56.374 56.400 -0.200 0.000 2.213 242 E CB -0.659 28.970 29.700 -0.118 0.000 2.355 242 E HN 0.092 nan 8.360 nan 0.000 1.173 243 R N 0.441 120.773 120.500 -0.279 0.000 2.112 243 R HA 0.374 4.713 4.340 -0.003 0.000 0.216 243 R C 0.049 176.167 176.300 -0.302 0.000 1.080 243 R CA 0.762 56.703 56.100 -0.266 0.000 0.996 243 R CB 0.101 30.286 30.300 -0.191 0.000 0.902 243 R HN 0.092 nan 8.270 nan 0.000 0.449 244 S N 1.435 116.996 115.700 -0.232 0.000 2.429 244 S HA 0.275 4.743 4.470 -0.003 0.000 0.302 244 S C 0.093 174.555 174.600 -0.230 0.000 1.115 244 S CA -0.691 57.395 58.200 -0.190 0.000 1.095 244 S CB 1.914 65.044 63.200 -0.116 0.000 0.987 244 S HN 0.255 nan 8.310 nan 0.000 0.474 245 S N 2.705 118.263 115.700 -0.236 0.000 2.672 245 S HA 0.347 4.816 4.470 -0.003 0.000 0.276 245 S C 1.276 175.759 174.600 -0.195 0.000 1.207 245 S CA -1.015 57.050 58.200 -0.224 0.000 1.002 245 S CB 0.856 63.924 63.200 -0.220 0.000 0.998 245 S HN 0.811 nan 8.310 nan 0.000 0.542 246 R N 0.776 121.163 120.500 -0.189 0.000 2.120 246 R HA -0.134 4.204 4.340 -0.003 0.000 0.234 246 R C 1.638 177.828 176.300 -0.183 0.000 1.123 246 R CA 1.400 57.384 56.100 -0.193 0.000 0.975 246 R CB -0.820 29.361 30.300 -0.199 0.000 0.866 246 R HN 0.627 nan 8.270 nan 0.000 0.446 247 Q N 1.377 121.086 119.800 -0.152 0.000 2.096 247 Q HA -0.093 4.245 4.340 -0.003 0.000 0.204 247 Q C 2.302 178.220 176.000 -0.137 0.000 0.982 247 Q CA 2.380 58.112 55.803 -0.118 0.000 0.850 247 Q CB -0.321 28.376 28.738 -0.069 0.000 0.901 247 Q HN 0.546 nan 8.270 nan 0.000 0.422 248 A N 0.298 123.018 122.820 -0.167 0.000 1.841 248 A HA -0.136 4.182 4.320 -0.003 0.000 0.214 248 A C 2.110 179.436 177.584 -0.430 0.000 1.195 248 A CA 1.324 53.194 52.037 -0.277 0.000 0.611 248 A CB -0.751 18.127 19.000 -0.204 0.000 0.835 248 A HN 0.338 nan 8.150 nan 0.000 0.443 249 I N 0.200 120.584 120.570 -0.309 0.000 2.335 249 I HA -0.229 3.939 4.170 -0.003 0.000 0.251 249 I C 2.579 178.517 176.117 -0.298 0.000 1.129 249 I CA 1.131 62.253 61.300 -0.296 0.000 1.402 249 I CB -0.482 37.390 38.000 -0.214 0.000 1.069 249 I HN 0.402 nan 8.210 nan 0.000 0.424 250 G N -0.128 108.516 108.800 -0.259 0.000 2.408 250 G HA2 -0.213 3.745 3.960 -0.003 0.000 0.217 250 G HA3 -0.213 3.745 3.960 -0.003 0.000 0.217 250 G C 1.596 176.368 174.900 -0.213 0.000 1.150 250 G CA 0.364 45.331 45.100 -0.222 0.000 0.776 250 G HN 0.425 nan 8.290 nan 0.000 0.542 251 Q N -0.287 119.363 119.800 -0.250 0.000 2.269 251 Q HA 0.055 4.394 4.340 -0.003 0.000 0.201 251 Q C 2.738 178.589 176.000 -0.249 0.000 0.946 251 Q CA 0.739 56.436 55.803 -0.176 0.000 0.877 251 Q CB 0.119 28.836 28.738 -0.034 0.000 0.963 251 Q HN 0.425 nan 8.270 nan 0.000 0.472 252 V N 0.743 120.363 119.914 -0.490 0.000 2.407 252 V HA -0.168 3.950 4.120 -0.003 0.000 0.245 252 V C 2.279 178.145 176.094 -0.381 0.000 1.041 252 V CA 1.651 63.705 62.300 -0.411 0.000 1.040 252 V CB -0.971 30.573 31.823 -0.464 0.000 0.671 252 V HN 0.322 nan 8.190 nan 0.000 0.455 253 A N -0.242 122.311 122.820 -0.445 0.000 1.877 253 A HA -0.319 3.999 4.320 -0.003 0.000 0.216 253 A C 2.281 179.425 177.584 -0.734 0.000 1.186 253 A CA 2.239 53.851 52.037 -0.708 0.000 0.620 253 A CB -0.600 18.071 19.000 -0.549 0.000 0.822 253 A HN 0.582 nan 8.150 nan 0.000 0.443 254 Q N -0.735 118.890 119.800 -0.290 0.000 2.124 254 Q HA -0.144 4.195 4.340 -0.003 0.000 0.202 254 Q C 2.287 178.271 176.000 -0.028 0.000 0.977 254 Q CA 1.733 57.512 55.803 -0.040 0.000 0.850 254 Q CB -0.188 28.571 28.738 0.035 0.000 0.901 254 Q HN 0.608 nan 8.270 nan 0.000 0.429 255 S N -0.283 115.371 115.700 -0.077 0.000 2.345 255 S HA -0.058 4.410 4.470 -0.003 0.000 0.220 255 S C 1.825 176.364 174.600 -0.102 0.000 1.031 255 S CA 0.895 59.097 58.200 0.004 0.000 0.996 255 S CB -0.241 63.024 63.200 0.109 0.000 0.882 255 S HN 0.457 nan 8.310 nan 0.000 0.445 256 L N 0.284 121.302 121.223 -0.342 0.000 2.127 256 L HA -0.115 4.223 4.340 -0.003 0.000 0.211 256 L C 2.200 178.952 176.870 -0.198 0.000 1.089 256 L CA 1.150 55.668 54.840 -0.536 0.000 0.757 256 L CB -0.577 41.086 42.059 -0.661 0.000 0.899 256 L HN 0.323 nan 8.230 nan 0.000 0.434 257 F N -0.096 119.775 119.950 -0.131 0.000 2.206 257 F HA -0.029 4.497 4.527 -0.003 0.000 0.298 257 F C 2.586 178.361 175.800 -0.041 0.000 1.090 257 F CA 0.576 58.531 58.000 -0.074 0.000 1.323 257 F CB -1.252 37.726 39.000 -0.036 0.000 1.028 257 F HN -0.019 nan 8.300 nan 0.000 0.492 258 A N -0.536 122.387 122.820 0.172 0.000 2.070 258 A HA -0.148 4.170 4.320 -0.003 0.000 0.220 258 A C 1.864 179.512 177.584 0.107 0.000 1.159 258 A CA 1.444 53.555 52.037 0.123 0.000 0.656 258 A CB -0.473 18.596 19.000 0.116 0.000 0.800 258 A HN 0.230 nan 8.150 nan 0.000 0.453 259 K N -1.873 118.584 120.400 0.094 0.000 2.374 259 K HA 0.340 4.658 4.320 -0.003 0.000 0.202 259 K C 0.909 177.565 176.600 0.094 0.000 1.040 259 K CA 0.647 57.014 56.287 0.133 0.000 1.085 259 K CB 0.489 33.157 32.500 0.280 0.000 0.873 259 K HN 0.557 nan 8.250 nan 0.000 0.539 260 G N 0.697 109.529 108.800 0.054 0.000 2.153 260 G HA2 -0.351 3.607 3.960 -0.003 0.000 0.252 260 G HA3 -0.351 3.607 3.960 -0.003 0.000 0.252 260 G C 1.031 175.931 174.900 -0.000 0.000 0.994 260 G CA 0.471 45.594 45.100 0.039 0.000 0.698 260 G HN 0.367 nan 8.290 nan 0.000 0.521 261 A N -0.890 121.877 122.820 -0.089 0.000 1.969 261 A HA 0.611 4.929 4.320 -0.003 0.000 0.218 261 A C 1.582 179.091 177.584 -0.124 0.000 1.169 261 A CA 2.185 54.133 52.037 -0.149 0.000 0.635 261 A CB -0.055 18.560 19.000 -0.641 0.000 0.810 261 A HN 2.239 nan 8.150 nan 0.000 0.445 262 A N -1.491 121.292 122.820 -0.061 0.000 2.498 262 A HA 0.658 4.976 4.320 -0.003 0.000 0.298 262 A C 0.106 177.814 177.584 0.206 0.000 1.075 262 A CA -0.318 51.748 52.037 0.049 0.000 0.714 262 A CB 0.937 19.978 19.000 0.067 0.000 1.299 262 A HN 0.188 nan 8.150 nan 0.000 0.407 263 E N -0.331 119.956 120.200 0.145 0.000 2.389 263 E HA 0.128 4.476 4.350 -0.003 0.000 0.199 263 E C 0.369 177.040 176.600 0.119 0.000 0.978 263 E CA 0.314 56.760 56.400 0.077 0.000 0.912 263 E CB 0.524 30.226 29.700 0.003 0.000 0.907 263 E HN 0.536 nan 8.360 nan 0.000 0.494 264 R N -0.018 120.653 120.500 0.285 0.000 2.644 264 R HA 0.278 4.617 4.340 -0.003 0.000 0.257 264 R C -2.163 174.303 176.300 0.276 0.000 1.082 264 R CA -0.366 55.907 56.100 0.289 0.000 0.927 264 R CB 1.498 31.876 30.300 0.130 0.000 1.258 264 R HN -0.150 nan 8.270 nan 0.000 0.459 265 V N 5.681 125.764 119.914 0.281 0.000 2.444 265 V HA 0.461 4.579 4.120 -0.003 0.000 0.294 265 V C -0.065 176.115 176.094 0.143 0.000 1.022 265 V CA -0.616 61.769 62.300 0.142 0.000 0.850 265 V CB 1.716 33.551 31.823 0.019 0.000 0.992 265 V HN 0.654 nan 8.190 nan 0.000 0.426 266 I N 5.390 126.041 120.570 0.134 0.000 2.291 266 I HA 0.259 4.427 4.170 -0.003 0.000 0.290 266 I C -0.093 176.125 176.117 0.167 0.000 1.050 266 I CA -0.413 60.979 61.300 0.154 0.000 1.245 266 I CB 1.448 39.533 38.000 0.141 0.000 1.405 266 I HN 0.317 nan 8.210 nan 0.000 0.478 267 V N 6.399 126.413 119.914 0.168 0.000 2.508 267 V HA 0.281 4.399 4.120 -0.003 0.000 0.281 267 V C 0.735 176.935 176.094 0.178 0.000 1.041 267 V CA -0.413 61.965 62.300 0.130 0.000 1.016 267 V CB 1.102 32.971 31.823 0.077 0.000 0.984 267 V HN 0.797 nan 8.190 nan 0.000 0.478 268 A N 4.391 127.251 122.820 0.067 0.000 2.280 268 A HA 0.666 4.984 4.320 -0.003 0.000 0.320 268 A C 0.660 178.206 177.584 -0.062 0.000 1.366 268 A CA -0.138 51.861 52.037 -0.063 0.000 0.938 268 A CB 0.361 19.156 19.000 -0.341 0.000 1.157 268 A HN 1.022 nan 8.150 nan 0.000 0.536 269 G N 2.488 111.312 108.800 0.039 0.000 2.372 269 G HA2 0.483 4.441 3.960 -0.003 0.000 0.286 269 G HA3 0.483 4.441 3.960 -0.003 0.000 0.286 269 G C -0.211 174.660 174.900 -0.049 0.000 1.153 269 G CA -0.271 44.857 45.100 0.046 0.000 0.985 269 G HN 0.696 nan 8.290 nan 0.000 0.429 270 L N 5.109 126.288 121.223 -0.074 0.000 2.275 270 L HA 0.328 4.666 4.340 -0.003 0.000 0.288 270 L C -1.662 175.180 176.870 -0.045 0.000 1.046 270 L CA -2.008 52.783 54.840 -0.081 0.000 0.805 270 L CB 1.800 43.807 42.059 -0.085 0.000 1.193 270 L HN 0.355 nan 8.230 nan 0.000 0.426 271 P HA 0.011 nan 4.420 nan 0.000 0.266 271 P C -0.318 176.977 177.300 -0.009 0.000 1.195 271 P CA -0.236 62.856 63.100 -0.014 0.000 0.768 271 P CB 0.670 32.366 31.700 -0.008 0.000 0.838 272 K N 1.379 121.774 120.400 -0.007 0.000 2.234 272 K HA 0.301 4.619 4.320 -0.003 0.000 0.251 272 K C 0.276 176.887 176.600 0.017 0.000 1.011 272 K CA 0.326 56.612 56.287 -0.002 0.000 0.889 272 K CB 0.001 32.498 32.500 -0.004 0.000 1.011 272 K HN 0.680 nan 8.250 nan 0.000 0.505 273 S N 0.733 116.451 115.700 0.031 0.000 2.674 273 S HA 0.180 4.648 4.470 -0.003 0.000 0.321 273 S C -0.001 174.644 174.600 0.075 0.000 0.934 273 S CA -0.656 57.574 58.200 0.051 0.000 0.827 273 S CB 0.343 63.577 63.200 0.057 0.000 1.041 273 S HN 0.600 nan 8.310 nan 0.000 0.470 274 R N 2.252 122.803 120.500 0.085 0.000 2.241 274 R HA 0.097 4.435 4.340 -0.003 0.000 0.224 274 R C 1.308 177.697 176.300 0.147 0.000 1.101 274 R CA 1.247 57.424 56.100 0.128 0.000 0.995 274 R CB -0.295 30.080 30.300 0.124 0.000 0.870 274 R HN 0.724 nan 8.270 nan 0.000 0.463 275 A N 1.818 124.701 122.820 0.104 0.000 2.899 275 A HA 0.390 4.709 4.320 -0.003 0.000 0.287 275 A C 0.232 177.876 177.584 0.100 0.000 1.715 275 A CA -0.190 51.903 52.037 0.094 0.000 1.393 275 A CB -0.494 18.548 19.000 0.070 0.000 1.070 275 A HN 0.317 nan 8.150 nan 0.000 0.587 276 A N 3.801 126.707 122.820 0.144 0.000 2.524 276 A HA 0.498 4.816 4.320 -0.003 0.000 0.250 276 A C 0.398 178.010 177.584 0.045 0.000 1.078 276 A CA 0.411 52.516 52.037 0.113 0.000 0.761 276 A CB -0.543 18.591 19.000 0.224 0.000 1.012 276 A HN 1.223 nan 8.150 nan 0.000 0.500 277 M N 2.290 121.881 119.600 -0.016 0.000 2.378 277 M HA 0.566 5.044 4.480 -0.003 0.000 0.289 277 M C -1.253 175.013 176.300 -0.057 0.000 1.136 277 M CA -0.710 54.592 55.300 0.003 0.000 0.917 277 M CB 1.644 34.279 32.600 0.057 0.000 1.669 277 M HN 0.623 nan 8.290 nan 0.000 0.461 278 H N 1.315 120.407 119.070 0.036 0.000 2.505 278 H HA 0.309 4.863 4.556 -0.003 0.000 0.355 278 H C 0.724 176.072 175.328 0.034 0.000 1.179 278 H CA -0.585 55.484 56.048 0.035 0.000 1.343 278 H CB 1.074 30.864 29.762 0.046 0.000 1.501 278 H HN 0.745 nan 8.280 nan 0.000 0.569 279 L N 1.421 122.744 121.223 0.167 0.000 2.013 279 L HA -0.208 4.130 4.340 -0.003 0.000 0.212 279 L C 1.617 178.585 176.870 0.162 0.000 1.073 279 L CA 2.022 56.932 54.840 0.117 0.000 0.753 279 L CB -0.746 41.382 42.059 0.115 0.000 0.890 279 L HN 0.880 nan 8.230 nan 0.000 0.432 280 D N -3.144 117.333 120.400 0.128 0.000 2.392 280 D HA -0.130 4.509 4.640 -0.003 0.000 0.228 280 D C 1.533 177.827 176.300 -0.010 0.000 1.003 280 D CA 1.170 55.158 54.000 -0.021 0.000 0.917 280 D CB -0.598 40.081 40.800 -0.202 0.000 0.890 280 D HN 0.330 nan 8.370 nan 0.000 0.532 281 T N -0.496 114.101 114.554 0.071 0.000 3.035 281 T HA 0.014 4.362 4.350 -0.003 0.000 0.259 281 T C 1.613 176.352 174.700 0.065 0.000 1.078 281 T CA 1.016 63.147 62.100 0.052 0.000 1.132 281 T CB 0.275 69.193 68.868 0.083 0.000 0.900 281 T HN 0.293 nan 8.240 nan 0.000 0.480 282 V N -1.684 118.308 119.914 0.130 0.000 3.276 282 V HA 0.603 4.722 4.120 -0.003 0.000 0.319 282 V C -0.338 175.923 176.094 0.278 0.000 1.427 282 V CA -0.693 61.733 62.300 0.210 0.000 1.102 282 V CB -0.546 31.422 31.823 0.242 0.000 1.020 282 V HN 0.280 nan 8.190 nan 0.000 0.456 283 F N 0.031 119.983 119.950 0.004 0.000 2.775 283 F HA 0.696 5.221 4.527 -0.004 0.000 0.339 283 F C -0.961 174.792 175.800 -0.078 0.000 1.159 283 F CA -0.086 57.905 58.000 -0.015 0.000 1.145 283 F CB 0.970 40.000 39.000 0.049 0.000 1.408 283 F HN -0.040 nan 8.300 nan 0.000 0.597 284 S N 4.439 119.729 115.700 -0.684 0.000 2.634 284 S HA 0.711 5.179 4.470 -0.003 0.000 0.296 284 S C -1.440 172.748 174.600 -0.687 0.000 1.104 284 S CA -0.563 57.288 58.200 -0.583 0.000 0.920 284 S CB 1.792 64.813 63.200 -0.298 0.000 1.111 284 S HN 0.445 nan 8.310 nan 0.000 0.493 285 F N 0.368 120.090 119.950 -0.380 0.000 2.422 285 F HA 0.380 4.905 4.527 -0.004 0.000 0.333 285 F C 0.733 176.446 175.800 -0.145 0.000 1.095 285 F CA -0.453 57.396 58.000 -0.252 0.000 1.038 285 F CB 1.212 40.133 39.000 -0.132 0.000 1.156 285 F HN 0.601 nan 8.300 nan 0.000 0.483 286 C N 0.654 119.995 119.300 0.068 0.000 3.559 286 C HA 0.347 4.805 4.460 -0.003 0.000 0.314 286 C C -0.341 174.684 174.990 0.059 0.000 1.419 286 C CA -0.050 58.989 59.018 0.034 0.000 1.775 286 C CB -0.588 27.135 27.740 -0.028 0.000 2.430 286 C HN 0.823 nan 8.230 nan 0.000 0.686 287 D N -1.325 119.144 120.400 0.114 0.000 2.807 287 D HA 0.130 4.768 4.640 -0.003 0.000 0.279 287 D C 0.379 176.764 176.300 0.142 0.000 1.247 287 D CA -0.632 53.422 54.000 0.090 0.000 0.749 287 D CB 0.681 41.508 40.800 0.046 0.000 1.264 287 D HN -0.186 nan 8.370 nan 0.000 0.421 288 R N 0.026 120.577 120.500 0.084 0.000 2.191 288 R HA -0.214 4.124 4.340 -0.003 0.000 0.248 288 R C 0.613 177.000 176.300 0.145 0.000 1.127 288 R CA 2.550 58.701 56.100 0.086 0.000 0.943 288 R CB -0.213 30.115 30.300 0.048 0.000 0.891 288 R HN 0.465 nan 8.270 nan 0.000 0.439 289 D N -0.926 119.538 120.400 0.105 0.000 2.788 289 D HA 0.083 4.721 4.640 -0.003 0.000 0.289 289 D C -0.273 176.056 176.300 0.047 0.000 1.340 289 D CA -0.050 54.003 54.000 0.088 0.000 0.831 289 D CB 0.092 40.922 40.800 0.049 0.000 1.103 289 D HN 0.047 nan 8.370 nan 0.000 0.476 290 L N 1.079 122.333 121.223 0.051 0.000 2.470 290 L HA 0.547 4.886 4.340 -0.003 0.000 0.268 290 L C -1.521 175.278 176.870 -0.119 0.000 0.964 290 L CA -0.765 54.059 54.840 -0.027 0.000 0.839 290 L CB 2.000 44.052 42.059 -0.012 0.000 1.276 290 L HN -0.007 nan 8.230 nan 0.000 0.403 291 V N 0.944 120.730 119.914 -0.214 0.000 2.925 291 V HA 0.745 4.864 4.120 -0.003 0.000 0.311 291 V C -0.154 175.777 176.094 -0.271 0.000 1.104 291 V CA -0.427 61.635 62.300 -0.398 0.000 0.954 291 V CB 1.748 33.169 31.823 -0.670 0.000 1.022 291 V HN 0.853 nan 8.190 nan 0.000 0.427 292 T N 0.963 115.342 114.554 -0.293 0.000 2.929 292 T HA 0.888 5.237 4.350 -0.003 0.000 0.284 292 T C -0.206 174.415 174.700 -0.132 0.000 1.014 292 T CA -0.077 61.918 62.100 -0.175 0.000 1.051 292 T CB 1.484 70.259 68.868 -0.154 0.000 1.028 292 T HN 2.212 nan 8.240 nan 0.000 0.485 293 V N -0.336 119.576 119.914 -0.004 0.000 3.147 293 V HA 0.761 4.879 4.120 -0.003 0.000 0.306 293 V C -1.373 174.833 176.094 0.187 0.000 1.209 293 V CA -1.396 60.982 62.300 0.130 0.000 1.023 293 V CB 1.794 33.730 31.823 0.190 0.000 1.059 293 V HN 0.873 nan 8.190 nan 0.000 0.435 294 F N 4.435 124.414 119.950 0.048 0.000 2.303 294 F HA 0.662 5.188 4.527 -0.003 0.000 0.368 294 F C -1.941 173.888 175.800 0.048 0.000 1.105 294 F CA -2.717 55.304 58.000 0.035 0.000 1.153 294 F CB 1.498 40.528 39.000 0.050 0.000 1.362 294 F HN 0.380 nan 8.300 nan 0.000 0.511 295 P HA -0.261 nan 4.420 nan 0.000 0.217 295 P C 1.281 178.377 177.300 -0.340 0.000 1.162 295 P CA 1.928 64.902 63.100 -0.210 0.000 0.901 295 P CB 0.357 31.966 31.700 -0.151 0.000 0.793 296 E N -1.146 118.665 120.200 -0.650 0.000 2.147 296 E HA -0.147 4.202 4.350 -0.003 0.000 0.199 296 E C 1.856 178.243 176.600 -0.354 0.000 1.005 296 E CA 1.129 57.204 56.400 -0.541 0.000 0.810 296 E CB -0.965 28.287 29.700 -0.747 0.000 0.736 296 E HN 0.108 nan 8.360 nan 0.000 0.460 297 V N -0.917 118.781 119.914 -0.360 0.000 3.125 297 V HA 0.013 4.131 4.120 -0.003 0.000 0.249 297 V C 1.828 177.878 176.094 -0.075 0.000 1.113 297 V CA 0.557 62.809 62.300 -0.081 0.000 1.106 297 V CB 0.630 32.534 31.823 0.135 0.000 0.768 297 V HN 0.117 nan 8.190 nan 0.000 0.468 298 V N 1.561 121.431 119.914 -0.073 0.000 3.041 298 V HA -0.081 4.037 4.120 -0.003 0.000 0.260 298 V C 2.275 178.338 176.094 -0.051 0.000 1.105 298 V CA 1.805 64.069 62.300 -0.060 0.000 1.125 298 V CB -0.233 31.617 31.823 0.045 0.000 0.730 298 V HN 0.738 nan 8.190 nan 0.000 0.479 299 K N -1.251 119.113 120.400 -0.060 0.000 2.426 299 K HA 0.070 4.388 4.320 -0.003 0.000 0.193 299 K C 1.220 177.790 176.600 -0.050 0.000 1.028 299 K CA 0.587 56.849 56.287 -0.043 0.000 1.047 299 K CB 0.138 32.607 32.500 -0.051 0.000 0.821 299 K HN 0.302 nan 8.250 nan 0.000 0.513 300 E N 1.078 121.239 120.200 -0.065 0.000 2.431 300 E HA 0.106 4.454 4.350 -0.003 0.000 0.200 300 E C 0.603 177.164 176.600 -0.064 0.000 0.995 300 E CA -0.137 56.229 56.400 -0.056 0.000 0.915 300 E CB 0.358 30.029 29.700 -0.048 0.000 0.930 300 E HN 0.384 nan 8.360 nan 0.000 0.496 301 I N 2.133 122.643 120.570 -0.101 0.000 2.556 301 I HA -0.015 4.153 4.170 -0.003 0.000 0.284 301 I C -0.553 175.510 176.117 -0.090 0.000 1.114 301 I CA -0.015 61.202 61.300 -0.139 0.000 1.418 301 I CB 0.641 38.441 38.000 -0.333 0.000 1.394 301 I HN -0.317 nan 8.210 nan 0.000 0.552 302 V N 10.039 129.917 119.914 -0.059 0.000 2.333 302 V HA 0.343 4.462 4.120 -0.003 0.000 0.274 302 V C -2.033 173.991 176.094 -0.116 0.000 1.028 302 V CA -1.422 60.809 62.300 -0.115 0.000 0.851 302 V CB 1.056 32.787 31.823 -0.153 0.000 1.000 302 V HN 0.676 nan 8.190 nan 0.000 0.456 303 P HA 0.419 nan 4.420 nan 0.000 0.284 303 P C -1.217 175.983 177.300 -0.167 0.000 1.253 303 P CA -0.302 62.814 63.100 0.027 0.000 0.800 303 P CB 0.889 32.675 31.700 0.143 0.000 0.961 304 F N 0.179 120.157 119.950 0.046 0.000 2.507 304 F HA 0.260 4.786 4.527 -0.002 0.000 0.328 304 F C 0.774 176.605 175.800 0.051 0.000 1.136 304 F CA -0.702 57.320 58.000 0.036 0.000 0.930 304 F CB 1.849 40.862 39.000 0.021 0.000 1.166 304 F HN 0.113 nan 8.300 nan 0.000 0.436 305 S N 3.570 119.389 115.700 0.199 0.000 2.513 305 S HA 0.505 4.973 4.470 -0.003 0.000 0.276 305 S C -0.865 173.839 174.600 0.173 0.000 1.254 305 S CA -0.406 57.887 58.200 0.155 0.000 1.053 305 S CB 0.972 64.230 63.200 0.096 0.000 0.958 305 S HN 0.458 nan 8.310 nan 0.000 0.491 306 L N 5.538 126.877 121.223 0.194 0.000 2.343 306 L HA 0.614 4.952 4.340 -0.003 0.000 0.278 306 L C -0.606 176.456 176.870 0.319 0.000 0.996 306 L CA -0.096 54.886 54.840 0.238 0.000 0.831 306 L CB 0.883 43.073 42.059 0.219 0.000 1.232 306 L HN 0.603 nan 8.230 nan 0.000 0.413 307 R N 5.354 125.919 120.500 0.110 0.000 2.854 307 R HA 0.653 4.991 4.340 -0.003 0.000 0.271 307 R C -2.607 173.351 176.300 -0.569 0.000 0.994 307 R CA -1.942 54.002 56.100 -0.260 0.000 0.945 307 R CB 1.585 31.785 30.300 -0.166 0.000 1.194 307 R HN 0.451 nan 8.270 nan 0.000 0.476 308 P HA -0.024 nan 4.420 nan 0.000 0.269 308 P C -0.986 176.136 177.300 -0.296 0.000 1.215 308 P CA 0.281 62.948 63.100 -0.722 0.000 0.780 308 P CB 0.645 31.899 31.700 -0.743 0.000 0.898 309 D N 1.938 122.242 120.400 -0.159 0.000 2.470 309 D HA 0.255 4.893 4.640 -0.003 0.000 0.233 309 D C -2.187 174.059 176.300 -0.090 0.000 1.372 309 D CA -1.989 51.943 54.000 -0.114 0.000 0.994 309 D CB 1.149 41.889 40.800 -0.100 0.000 1.377 309 D HN -0.042 nan 8.370 nan 0.000 0.586 310 P HA -0.042 nan 4.420 nan 0.000 0.221 310 P C 0.724 177.984 177.300 -0.066 0.000 1.150 310 P CA 0.704 63.769 63.100 -0.059 0.000 0.800 310 P CB 0.223 31.894 31.700 -0.049 0.000 0.787 311 S N -2.077 113.576 115.700 -0.077 0.000 2.767 311 S HA 0.298 4.766 4.470 -0.003 0.000 0.253 311 S C 0.288 174.815 174.600 -0.121 0.000 1.082 311 S CA -0.290 57.861 58.200 -0.082 0.000 1.148 311 S CB -0.844 62.315 63.200 -0.067 0.000 0.808 311 S HN -0.173 nan 8.310 nan 0.000 0.466 312 S N 1.803 117.408 115.700 -0.157 0.000 2.575 312 S HA 0.462 4.931 4.470 -0.003 0.000 0.278 312 S C -2.240 172.209 174.600 -0.252 0.000 1.139 312 S CA -1.016 57.016 58.200 -0.281 0.000 0.954 312 S CB 2.026 64.971 63.200 -0.426 0.000 1.054 312 S HN 0.030 nan 8.310 nan 0.000 0.483 313 P HA -0.134 nan 4.420 nan 0.000 0.215 313 P C 0.758 178.039 177.300 -0.032 0.000 1.157 313 P CA 1.230 64.264 63.100 -0.110 0.000 0.874 313 P CB -0.100 31.561 31.700 -0.066 0.000 0.790 314 Y N -2.588 117.724 120.300 0.020 0.000 2.465 314 Y HA 0.501 5.049 4.550 -0.003 0.000 0.311 314 Y C 1.325 177.251 175.900 0.044 0.000 1.204 314 Y CA -0.735 57.383 58.100 0.030 0.000 1.272 314 Y CB -1.497 36.978 38.460 0.025 0.000 1.083 314 Y HN -0.039 nan 8.280 nan 0.000 0.508 315 G N 0.729 109.558 108.800 0.048 0.000 2.321 315 G HA2 -0.306 3.653 3.960 -0.003 0.000 0.287 315 G HA3 -0.306 3.653 3.960 -0.003 0.000 0.287 315 G C -0.269 174.693 174.900 0.104 0.000 1.018 315 G CA 0.992 46.125 45.100 0.054 0.000 0.855 315 G HN 0.531 nan 8.290 nan 0.000 0.507 316 M N -1.240 118.439 119.600 0.131 0.000 2.721 316 M HA 0.448 4.927 4.480 -0.003 0.000 0.271 316 M C -1.243 175.146 176.300 0.149 0.000 1.259 316 M CA -0.961 54.451 55.300 0.186 0.000 0.835 316 M CB 2.251 35.102 32.600 0.420 0.000 1.689 316 M HN 0.268 nan 8.290 nan 0.000 0.470 317 N N 0.583 119.362 118.700 0.132 0.000 2.454 317 N HA 0.649 5.387 4.740 -0.003 0.000 0.291 317 N C -1.694 173.902 175.510 0.143 0.000 1.079 317 N CA -0.563 52.556 53.050 0.114 0.000 0.893 317 N CB 1.107 39.606 38.487 0.020 0.000 1.512 317 N HN 0.566 nan 8.380 nan 0.000 0.497 318 I N 0.622 121.293 120.570 0.168 0.000 2.970 318 I HA 0.549 4.717 4.170 -0.003 0.000 0.310 318 I C 0.331 176.535 176.117 0.145 0.000 1.010 318 I CA -0.767 60.627 61.300 0.158 0.000 1.228 318 I CB 1.027 39.109 38.000 0.137 0.000 1.433 318 I HN 0.665 nan 8.210 nan 0.000 0.573 319 R N 2.522 123.129 120.500 0.179 0.000 2.633 319 R HA 0.302 4.640 4.340 -0.003 0.000 0.255 319 R C -1.471 174.921 176.300 0.153 0.000 1.106 319 R CA -0.677 55.503 56.100 0.133 0.000 0.959 319 R CB 1.125 31.472 30.300 0.078 0.000 1.259 319 R HN 0.636 nan 8.270 nan 0.000 0.453 320 R N 2.405 122.949 120.500 0.073 0.000 2.349 320 R HA 0.278 4.616 4.340 -0.003 0.000 0.299 320 R C -0.729 175.486 176.300 -0.142 0.000 1.027 320 R CA -0.558 55.455 56.100 -0.145 0.000 0.958 320 R CB 1.033 31.184 30.300 -0.248 0.000 1.047 320 R HN 0.575 nan 8.270 nan 0.000 0.468 321 E N 3.413 123.497 120.200 -0.193 0.000 2.194 321 E HA 0.021 4.370 4.350 -0.003 0.000 0.284 321 E C 0.166 176.691 176.600 -0.126 0.000 1.035 321 E CA -0.244 56.088 56.400 -0.113 0.000 0.836 321 E CB 1.530 31.186 29.700 -0.073 0.000 1.070 321 E HN 0.578 nan 8.360 nan 0.000 0.401 322 E N 2.033 122.183 120.200 -0.084 0.000 2.152 322 E HA -0.089 4.259 4.350 -0.003 0.000 0.192 322 E C 0.802 177.366 176.600 -0.060 0.000 0.983 322 E CA 0.921 57.278 56.400 -0.072 0.000 0.818 322 E CB 0.218 29.888 29.700 -0.050 0.000 0.758 322 E HN 0.443 nan 8.360 nan 0.000 0.467 323 K N 1.030 121.399 120.400 -0.051 0.000 2.583 323 K HA 0.178 4.497 4.320 -0.003 0.000 0.266 323 K C 0.784 177.362 176.600 -0.037 0.000 1.037 323 K CA -0.259 56.004 56.287 -0.040 0.000 0.996 323 K CB -0.499 31.979 32.500 -0.036 0.000 1.307 323 K HN -0.091 nan 8.250 nan 0.000 0.502 324 T N -2.750 111.789 114.554 -0.024 0.000 2.928 324 T HA 0.182 4.530 4.350 -0.003 0.000 0.284 324 T C 0.991 175.701 174.700 0.016 0.000 1.008 324 T CA -0.830 61.272 62.100 0.003 0.000 1.057 324 T CB 0.561 69.433 68.868 0.008 0.000 1.018 324 T HN 0.432 nan 8.240 nan 0.000 0.493 325 F N 1.816 121.704 119.950 -0.104 0.000 2.045 325 F HA -0.181 4.344 4.527 -0.002 0.000 0.297 325 F C 1.930 177.658 175.800 -0.119 0.000 1.114 325 F CA 1.746 59.665 58.000 -0.136 0.000 1.207 325 F CB -0.753 38.129 39.000 -0.196 0.000 0.964 325 F HN 0.583 nan 8.300 nan 0.000 0.486 326 L N -0.269 120.868 121.223 -0.142 0.000 2.127 326 L HA -0.231 4.108 4.340 -0.003 0.000 0.211 326 L C 2.428 179.210 176.870 -0.147 0.000 1.089 326 L CA 1.645 56.382 54.840 -0.172 0.000 0.757 326 L CB -0.760 41.297 42.059 -0.004 0.000 0.899 326 L HN 0.301 nan 8.230 nan 0.000 0.434 327 E N -0.395 119.744 120.200 -0.102 0.000 2.028 327 E HA -0.157 4.192 4.350 -0.003 0.000 0.190 327 E C 2.299 178.841 176.600 -0.096 0.000 0.984 327 E CA 1.202 57.558 56.400 -0.074 0.000 0.800 327 E CB -0.044 29.628 29.700 -0.046 0.000 0.758 327 E HN 0.230 nan 8.360 nan 0.000 0.448 328 V N 1.300 121.140 119.914 -0.123 0.000 2.231 328 V HA -0.285 3.833 4.120 -0.003 0.000 0.248 328 V C 2.469 178.472 176.094 -0.151 0.000 1.054 328 V CA 1.685 63.913 62.300 -0.120 0.000 1.015 328 V CB -0.636 31.118 31.823 -0.114 0.000 0.638 328 V HN 0.132 nan 8.190 nan 0.000 0.444 329 V N 0.265 119.998 119.914 -0.301 0.000 2.324 329 V HA -0.339 3.779 4.120 -0.003 0.000 0.250 329 V C 2.704 178.758 176.094 -0.067 0.000 1.060 329 V CA 2.187 64.350 62.300 -0.229 0.000 1.042 329 V CB -1.397 30.184 31.823 -0.403 0.000 0.650 329 V HN 0.592 nan 8.190 nan 0.000 0.450 330 A N 0.991 123.765 122.820 -0.076 0.000 1.859 330 A HA -0.348 3.970 4.320 -0.003 0.000 0.218 330 A C 2.262 179.845 177.584 -0.002 0.000 1.209 330 A CA 2.577 54.603 52.037 -0.017 0.000 0.639 330 A CB -0.789 18.194 19.000 -0.028 0.000 0.835 330 A HN 0.810 nan 8.150 nan 0.000 0.450 331 E N 0.407 120.597 120.200 -0.017 0.000 2.058 331 E HA -0.224 4.124 4.350 -0.003 0.000 0.194 331 E C 1.921 178.525 176.600 0.006 0.000 0.997 331 E CA 2.083 58.479 56.400 -0.006 0.000 0.801 331 E CB -0.679 29.013 29.700 -0.013 0.000 0.746 331 E HN 0.650 nan 8.360 nan 0.000 0.450 332 S N 0.391 116.093 115.700 0.004 0.000 2.462 332 S HA -0.118 4.350 4.470 -0.003 0.000 0.243 332 S C 1.759 176.384 174.600 0.042 0.000 1.003 332 S CA 0.921 59.134 58.200 0.022 0.000 0.970 332 S CB -0.169 63.046 63.200 0.025 0.000 0.762 332 S HN 0.354 nan 8.310 nan 0.000 0.510 333 L N 0.614 121.865 121.223 0.047 0.000 2.693 333 L HA 0.325 4.663 4.340 -0.003 0.000 0.235 333 L C 1.441 178.335 176.870 0.041 0.000 1.127 333 L CA 0.985 55.860 54.840 0.059 0.000 0.914 333 L CB -0.672 41.447 42.059 0.099 0.000 1.193 333 L HN 0.656 nan 8.230 nan 0.000 0.502 334 G N 1.302 110.119 108.800 0.027 0.000 2.212 334 G HA2 -0.240 3.718 3.960 -0.003 0.000 0.255 334 G HA3 -0.240 3.718 3.960 -0.003 0.000 0.255 334 G C -0.107 174.804 174.900 0.019 0.000 1.062 334 G CA 0.073 45.184 45.100 0.019 0.000 0.815 334 G HN 0.274 nan 8.290 nan 0.000 0.497 335 L N -1.083 120.152 121.223 0.020 0.000 2.342 335 L HA 0.492 4.830 4.340 -0.003 0.000 0.271 335 L C 1.611 178.486 176.870 0.008 0.000 1.008 335 L CA -1.205 53.646 54.840 0.019 0.000 0.818 335 L CB 1.504 43.581 42.059 0.031 0.000 1.296 335 L HN 0.004 nan 8.230 nan 0.000 0.427 336 K N 1.240 121.644 120.400 0.007 0.000 2.148 336 K HA -0.062 4.256 4.320 -0.003 0.000 0.204 336 K C 0.114 176.713 176.600 -0.001 0.000 1.050 336 K CA 1.162 57.450 56.287 0.001 0.000 0.942 336 K CB 0.152 32.653 32.500 0.002 0.000 0.724 336 K HN 0.580 nan 8.250 nan 0.000 0.446 337 K N -1.062 119.339 120.400 0.002 0.000 2.755 337 K HA 0.266 4.584 4.320 -0.003 0.000 0.294 337 K C -1.638 174.964 176.600 0.003 0.000 1.060 337 K CA -0.794 55.492 56.287 -0.002 0.000 0.845 337 K CB 0.658 33.156 32.500 -0.004 0.000 1.539 337 K HN -0.144 nan 8.250 nan 0.000 0.379 338 L N 1.836 123.057 121.223 -0.004 0.000 2.313 338 L HA 0.509 4.847 4.340 -0.003 0.000 0.283 338 L C -0.048 176.813 176.870 -0.014 0.000 1.013 338 L CA -1.007 53.829 54.840 -0.005 0.000 0.816 338 L CB 1.773 43.822 42.059 -0.016 0.000 1.236 338 L HN 0.541 nan 8.230 nan 0.000 0.419 339 R N 1.986 122.477 120.500 -0.016 0.000 2.643 339 R HA 0.467 4.805 4.340 -0.003 0.000 0.270 339 R C -0.972 175.304 176.300 -0.041 0.000 1.061 339 R CA -0.245 55.842 56.100 -0.023 0.000 1.107 339 R CB 1.144 31.432 30.300 -0.020 0.000 0.999 339 R HN 0.295 nan 8.270 nan 0.000 0.460 340 V N 2.813 122.703 119.914 -0.039 0.000 2.760 340 V HA 0.305 4.423 4.120 -0.003 0.000 0.309 340 V C -0.720 175.340 176.094 -0.056 0.000 1.077 340 V CA -0.817 61.454 62.300 -0.048 0.000 0.910 340 V CB 2.361 34.170 31.823 -0.022 0.000 1.008 340 V HN 0.419 nan 8.190 nan 0.000 0.424 341 V N 3.789 123.656 119.914 -0.077 0.000 2.444 341 V HA 0.462 4.580 4.120 -0.003 0.000 0.294 341 V C -0.180 175.866 176.094 -0.081 0.000 1.022 341 V CA -0.700 61.539 62.300 -0.100 0.000 0.850 341 V CB 1.706 33.446 31.823 -0.138 0.000 0.992 341 V HN 0.941 nan 8.190 nan 0.000 0.426 342 E N 2.340 122.505 120.200 -0.059 0.000 2.266 342 E HA 0.466 4.814 4.350 -0.003 0.000 0.277 342 E C -0.166 176.427 176.600 -0.012 0.000 1.018 342 E CA -0.482 55.915 56.400 -0.005 0.000 0.840 342 E CB 1.486 31.200 29.700 0.022 0.000 1.082 342 E HN 0.753 nan 8.360 nan 0.000 0.395 343 T N -0.081 114.502 114.554 0.049 0.000 3.390 343 T HA 0.578 4.926 4.350 -0.003 0.000 0.315 343 T C 0.366 175.112 174.700 0.077 0.000 1.799 343 T CA -0.258 61.839 62.100 -0.005 0.000 1.553 343 T CB 0.237 69.051 68.868 -0.091 0.000 1.002 343 T HN 0.777 nan 8.240 nan 0.000 0.715 353 E N 0.114 120.228 120.200 -0.144 0.000 3.064 353 E HA -0.249 4.100 4.350 -0.003 0.000 0.247 353 E C -0.459 176.098 176.600 -0.071 0.000 1.372 353 E CA 1.252 57.601 56.400 -0.085 0.000 1.837 353 E CB -0.709 28.949 29.700 -0.071 0.000 2.036 353 E HN 0.757 nan 8.360 nan 0.000 0.546 354 Q N 0.533 120.316 119.800 -0.028 0.000 2.500 354 Q HA 0.205 4.543 4.340 -0.003 0.000 0.215 354 Q C -0.142 175.908 176.000 0.083 0.000 1.062 354 Q CA -0.427 55.406 55.803 0.049 0.000 0.996 354 Q CB 0.336 29.129 28.738 0.091 0.000 1.239 354 Q HN 0.506 nan 8.270 nan 0.000 0.578 355 W N 1.748 123.034 121.300 -0.022 0.000 2.158 355 W HA 0.161 4.819 4.660 -0.003 0.000 0.339 355 W C -0.721 175.823 176.519 0.041 0.000 1.294 355 W CA 0.755 58.106 57.345 0.010 0.000 1.231 355 W CB 0.791 30.261 29.460 0.017 0.000 1.143 355 W HN 0.776 nan 8.180 nan 0.000 0.571 356 D N 3.945 123.974 120.400 -0.619 0.000 2.837 356 D HA 0.109 4.747 4.640 -0.003 0.000 0.220 356 D C -2.055 173.626 176.300 -1.031 0.000 1.236 356 D CA -0.486 53.195 54.000 -0.532 0.000 0.838 356 D CB 1.931 42.712 40.800 -0.031 0.000 1.647 356 D HN 0.371 nan 8.370 nan 0.000 0.486 357 D N 1.869 121.805 120.400 -0.773 0.000 2.346 357 D HA 0.347 4.985 4.640 -0.003 0.000 0.255 357 D C 0.117 176.279 176.300 -0.230 0.000 1.276 357 D CA -0.437 53.207 54.000 -0.593 0.000 0.941 357 D CB 1.112 41.540 40.800 -0.621 0.000 1.199 357 D HN 0.545 nan 8.370 nan 0.000 0.537 358 G N 2.449 111.138 108.800 -0.184 0.000 3.496 358 G HA2 0.012 3.970 3.960 -0.003 0.000 0.273 358 G HA3 0.012 3.970 3.960 -0.003 0.000 0.273 358 G C 0.564 175.395 174.900 -0.115 0.000 1.279 358 G CA -0.353 44.678 45.100 -0.114 0.000 1.041 358 G HN 0.247 nan 8.290 nan 0.000 0.539 359 N N 0.904 119.537 118.700 -0.112 0.000 2.476 359 N HA 0.206 4.944 4.740 -0.003 0.000 0.275 359 N C 0.683 176.131 175.510 -0.102 0.000 1.190 359 N CA -0.300 52.688 53.050 -0.102 0.000 0.977 359 N CB 0.733 39.181 38.487 -0.064 0.000 1.200 359 N HN 0.270 nan 8.380 nan 0.000 0.515 360 N N -0.778 117.853 118.700 -0.115 0.000 2.994 360 N HA -0.163 4.575 4.740 -0.003 0.000 0.246 360 N C -0.473 174.998 175.510 -0.064 0.000 1.061 360 N CA 0.114 53.114 53.050 -0.083 0.000 0.845 360 N CB -0.973 37.468 38.487 -0.076 0.000 1.119 360 N HN 0.359 nan 8.380 nan 0.000 0.551 361 V N -1.534 118.337 119.914 -0.072 0.000 2.953 361 V HA 0.706 4.824 4.120 -0.003 0.000 0.304 361 V C 0.824 176.960 176.094 0.069 0.000 1.073 361 V CA -0.442 61.827 62.300 -0.052 0.000 1.064 361 V CB 1.896 33.685 31.823 -0.057 0.000 1.047 361 V HN -0.013 nan 8.190 nan 0.000 0.478 362 V N 3.450 123.413 119.914 0.082 0.000 2.513 362 V HA 0.526 4.644 4.120 -0.003 0.000 0.299 362 V C 0.132 176.276 176.094 0.083 0.000 1.035 362 V CA -0.430 61.952 62.300 0.136 0.000 0.889 362 V CB 1.264 33.145 31.823 0.097 0.000 0.988 362 V HN 1.270 nan 8.190 nan 0.000 0.440 363 C N 6.342 125.690 119.300 0.081 0.000 2.539 363 C HA 0.378 4.836 4.460 -0.003 0.000 0.392 363 C C 1.599 176.597 174.990 0.013 0.000 1.269 363 C CA -0.422 58.620 59.018 0.041 0.000 2.250 363 C CB 0.270 28.033 27.740 0.038 0.000 2.584 363 C HN 0.939 nan 8.230 nan 0.000 0.589 364 L N 0.685 121.909 121.223 0.000 0.000 2.467 364 L HA 0.274 4.612 4.340 -0.003 0.000 0.213 364 L C 0.692 177.548 176.870 -0.024 0.000 1.053 364 L CA 0.841 55.668 54.840 -0.021 0.000 0.847 364 L CB -0.127 41.917 42.059 -0.025 0.000 1.075 364 L HN 0.744 nan 8.230 nan 0.000 0.479 365 E N -1.295 118.897 120.200 -0.013 0.000 2.430 365 E HA 0.314 4.662 4.350 -0.003 0.000 0.279 365 E C -2.682 173.916 176.600 -0.005 0.000 1.003 365 E CA -2.055 54.337 56.400 -0.013 0.000 0.801 365 E CB 1.658 31.349 29.700 -0.015 0.000 1.313 365 E HN -0.254 nan 8.360 nan 0.000 0.459 366 P HA 0.076 nan 4.420 nan 0.000 0.267 366 P C 0.483 177.786 177.300 0.004 0.000 1.209 366 P CA 1.165 64.268 63.100 0.004 0.000 0.763 366 P CB 0.434 32.136 31.700 0.003 0.000 0.816 367 G N 1.685 110.491 108.800 0.008 0.000 2.234 367 G HA2 -0.185 3.774 3.960 -0.003 0.000 0.235 367 G HA3 -0.185 3.774 3.960 -0.003 0.000 0.235 367 G C -0.093 174.807 174.900 0.001 0.000 0.997 367 G CA -0.203 44.899 45.100 0.004 0.000 0.623 367 G HN 0.515 nan 8.290 nan 0.000 0.514 368 V N 0.758 120.672 119.914 0.001 0.000 2.448 368 V HA 0.817 4.935 4.120 -0.003 0.000 0.295 368 V C -0.067 176.030 176.094 0.006 0.000 1.025 368 V CA -0.641 61.659 62.300 0.000 0.000 0.859 368 V CB 1.777 33.597 31.823 -0.005 0.000 0.988 368 V HN 0.379 nan 8.190 nan 0.000 0.431 369 V N 4.952 124.870 119.914 0.007 0.000 3.078 369 V HA 0.647 4.765 4.120 -0.003 0.000 0.311 369 V C -0.993 175.112 176.094 0.018 0.000 1.138 369 V CA -0.472 61.836 62.300 0.013 0.000 1.007 369 V CB 2.974 34.798 31.823 0.002 0.000 1.045 369 V HN 0.588 nan 8.190 nan 0.000 0.432 370 V N 3.331 123.264 119.914 0.031 0.000 2.487 370 V HA 0.923 5.041 4.120 -0.003 0.000 0.298 370 V C 0.469 176.542 176.094 -0.035 0.000 1.028 370 V CA 0.447 62.773 62.300 0.044 0.000 0.860 370 V CB 1.110 33.034 31.823 0.168 0.000 0.991 370 V HN 1.078 nan 8.190 nan 0.000 0.427 371 G N 2.802 111.565 108.800 -0.061 0.000 3.135 371 G HA2 0.580 4.538 3.960 -0.003 0.000 0.278 371 G HA3 0.580 4.538 3.960 -0.003 0.000 0.278 371 G C -1.639 173.215 174.900 -0.076 0.000 1.302 371 G CA -0.650 44.365 45.100 -0.142 0.000 0.880 371 G HN 0.432 nan 8.290 nan 0.000 0.574 372 Y N 0.792 121.066 120.300 -0.044 0.000 2.334 372 Y HA 0.187 4.736 4.550 -0.003 0.000 0.328 372 Y C 1.564 177.456 175.900 -0.013 0.000 1.130 372 Y CA -0.688 57.391 58.100 -0.035 0.000 1.163 372 Y CB 1.950 40.394 38.460 -0.026 0.000 1.207 372 Y HN 0.710 nan 8.280 nan 0.000 0.471 373 D N 1.448 121.950 120.400 0.170 0.000 2.149 373 D HA -0.263 4.375 4.640 -0.003 0.000 0.198 373 D C 1.495 177.840 176.300 0.075 0.000 0.990 373 D CA 1.425 55.479 54.000 0.090 0.000 0.839 373 D CB -0.305 40.531 40.800 0.059 0.000 0.948 373 D HN 0.669 nan 8.370 nan 0.000 0.460 374 R N -0.011 120.530 120.500 0.069 0.000 2.357 374 R HA 0.060 4.398 4.340 -0.003 0.000 0.202 374 R C 0.088 176.435 176.300 0.080 0.000 1.047 374 R CA 0.501 56.638 56.100 0.061 0.000 1.034 374 R CB -0.513 29.810 30.300 0.038 0.000 0.875 374 R HN 0.003 nan 8.270 nan 0.000 0.473 375 N N 1.612 120.363 118.700 0.085 0.000 3.025 375 N HA -0.004 4.734 4.740 -0.003 0.000 0.315 375 N C 0.327 175.874 175.510 0.061 0.000 1.511 375 N CA 0.398 53.489 53.050 0.067 0.000 1.097 375 N CB 1.431 39.939 38.487 0.036 0.000 1.395 375 N HN 0.337 nan 8.380 nan 0.000 0.511 376 T N -2.163 112.439 114.554 0.080 0.000 2.737 376 T HA -0.270 4.078 4.350 -0.003 0.000 0.269 376 T C 1.769 176.532 174.700 0.105 0.000 1.040 376 T CA 1.033 63.180 62.100 0.078 0.000 1.142 376 T CB -0.448 68.467 68.868 0.080 0.000 0.861 376 T HN 0.444 nan 8.240 nan 0.000 0.456 377 Y N 1.821 122.113 120.300 -0.013 0.000 2.184 377 Y HA 0.068 4.616 4.550 -0.003 0.000 0.290 377 Y C 2.596 178.476 175.900 -0.033 0.000 1.129 377 Y CA 1.595 59.682 58.100 -0.021 0.000 1.144 377 Y CB -0.687 37.757 38.460 -0.025 0.000 0.995 377 Y HN 0.158 nan 8.280 nan 0.000 0.513 378 T N 1.226 115.634 114.554 -0.243 0.000 2.867 378 T HA -0.114 4.235 4.350 -0.003 0.000 0.268 378 T C 1.480 176.053 174.700 -0.212 0.000 1.057 378 T CA 1.394 63.264 62.100 -0.383 0.000 1.136 378 T CB -0.228 68.496 68.868 -0.240 0.000 0.874 378 T HN 0.410 nan 8.240 nan 0.000 0.466 379 N N 0.953 119.591 118.700 -0.104 0.000 2.300 379 N HA -0.052 4.686 4.740 -0.003 0.000 0.179 379 N C 2.199 177.675 175.510 -0.055 0.000 1.016 379 N CA 1.477 54.490 53.050 -0.063 0.000 0.876 379 N CB -0.545 37.931 38.487 -0.018 0.000 0.979 379 N HN 0.574 nan 8.380 nan 0.000 0.432 380 T N -0.248 114.277 114.554 -0.048 0.000 2.777 380 T HA 0.025 4.373 4.350 -0.003 0.000 0.266 380 T C 2.209 176.875 174.700 -0.056 0.000 1.040 380 T CA 0.541 62.624 62.100 -0.028 0.000 1.141 380 T CB -0.536 68.338 68.868 0.009 0.000 0.868 380 T HN 0.045 nan 8.240 nan 0.000 0.444 381 L N -0.046 121.108 121.223 -0.115 0.000 1.989 381 L HA -0.063 4.275 4.340 -0.003 0.000 0.211 381 L C 2.675 179.485 176.870 -0.100 0.000 1.071 381 L CA 0.902 55.664 54.840 -0.130 0.000 0.749 381 L CB -0.682 41.231 42.059 -0.242 0.000 0.890 381 L HN 0.189 nan 8.230 nan 0.000 0.431 382 L N -0.117 121.041 121.223 -0.108 0.000 2.021 382 L HA -0.269 4.069 4.340 -0.003 0.000 0.215 382 L C 2.726 179.565 176.870 -0.051 0.000 1.074 382 L CA 1.847 56.639 54.840 -0.079 0.000 0.760 382 L CB -0.931 41.083 42.059 -0.075 0.000 0.889 382 L HN 0.191 nan 8.230 nan 0.000 0.433 383 R N -0.759 119.716 120.500 -0.043 0.000 2.075 383 R HA -0.133 4.205 4.340 -0.003 0.000 0.232 383 R C 2.124 178.411 176.300 -0.022 0.000 1.126 383 R CA 1.140 57.225 56.100 -0.026 0.000 0.963 383 R CB -0.234 30.055 30.300 -0.018 0.000 0.858 383 R HN 0.306 nan 8.270 nan 0.000 0.435 384 K N 0.137 120.521 120.400 -0.026 0.000 2.360 384 K HA -0.039 4.279 4.320 -0.003 0.000 0.201 384 K C 1.310 177.897 176.600 -0.021 0.000 1.046 384 K CA 1.032 57.307 56.287 -0.019 0.000 0.945 384 K CB 0.180 32.669 32.500 -0.019 0.000 0.750 384 K HN 0.136 nan 8.250 nan 0.000 0.464 385 A N 0.266 123.068 122.820 -0.029 0.000 2.415 385 A HA 0.310 4.628 4.320 -0.003 0.000 0.248 385 A C 1.173 178.745 177.584 -0.019 0.000 1.299 385 A CA 0.412 52.433 52.037 -0.027 0.000 0.899 385 A CB -0.299 18.677 19.000 -0.039 0.000 0.997 385 A HN 0.342 nan 8.150 nan 0.000 0.506 386 G N -1.341 107.449 108.800 -0.016 0.000 2.162 386 G HA2 -0.217 3.741 3.960 -0.003 0.000 0.260 386 G HA3 -0.217 3.741 3.960 -0.003 0.000 0.260 386 G C 0.206 175.100 174.900 -0.010 0.000 0.976 386 G CA 0.317 45.411 45.100 -0.010 0.000 0.655 386 G HN 0.795 nan 8.290 nan 0.000 0.533 387 V N 0.768 120.673 119.914 -0.015 0.000 2.509 387 V HA 0.463 4.581 4.120 -0.003 0.000 0.284 387 V C 0.667 176.754 176.094 -0.011 0.000 1.047 387 V CA -0.418 61.874 62.300 -0.013 0.000 0.952 387 V CB 1.824 33.635 31.823 -0.020 0.000 0.988 387 V HN 0.428 nan 8.190 nan 0.000 0.469 388 E N 3.866 124.061 120.200 -0.007 0.000 2.194 388 E HA 0.419 4.768 4.350 -0.003 0.000 0.284 388 E C -1.379 175.219 176.600 -0.003 0.000 1.035 388 E CA -0.385 56.012 56.400 -0.004 0.000 0.836 388 E CB 1.376 31.075 29.700 -0.003 0.000 1.070 388 E HN 0.483 nan 8.360 nan 0.000 0.401 389 V N 6.984 126.896 119.914 -0.003 0.000 2.384 389 V HA 0.322 4.441 4.120 -0.003 0.000 0.287 389 V C 0.068 176.168 176.094 0.010 0.000 1.020 389 V CA -0.633 61.667 62.300 -0.000 0.000 0.850 389 V CB 1.280 33.098 31.823 -0.008 0.000 0.987 389 V HN 0.678 nan 8.190 nan 0.000 0.436 390 I N 4.864 125.444 120.570 0.017 0.000 2.331 390 I HA 0.405 4.574 4.170 -0.003 0.000 0.292 390 I C 0.602 176.742 176.117 0.039 0.000 0.998 390 I CA -0.086 61.231 61.300 0.030 0.000 1.267 390 I CB 1.871 39.893 38.000 0.037 0.000 1.386 390 I HN 0.705 nan 8.210 nan 0.000 0.476 391 T N 5.362 119.944 114.554 0.046 0.000 2.859 391 T HA 0.779 5.127 4.350 -0.003 0.000 0.281 391 T C -0.391 174.358 174.700 0.080 0.000 1.005 391 T CA -0.711 61.427 62.100 0.063 0.000 1.025 391 T CB 1.660 70.567 68.868 0.065 0.000 0.977 391 T HN 0.503 nan 8.240 nan 0.000 0.458 392 I N -0.805 119.830 120.570 0.108 0.000 2.892 392 I HA 0.720 4.888 4.170 -0.003 0.000 0.306 392 I C -0.022 176.185 176.117 0.151 0.000 1.078 392 I CA -1.176 60.190 61.300 0.110 0.000 1.032 392 I CB 2.274 40.311 38.000 0.062 0.000 1.229 392 I HN 0.645 nan 8.210 nan 0.000 0.435 393 S N 2.806 118.550 115.700 0.074 0.000 2.488 393 S HA 0.473 4.941 4.470 -0.003 0.000 0.278 393 S C 0.879 175.396 174.600 -0.139 0.000 1.259 393 S CA 0.051 58.247 58.200 -0.007 0.000 1.061 393 S CB 0.847 64.042 63.200 -0.008 0.000 0.910 393 S HN 0.849 nan 8.310 nan 0.000 0.491 394 A N 4.618 127.187 122.820 -0.418 0.000 2.251 394 A HA 0.205 4.523 4.320 -0.003 0.000 0.209 394 A C 2.141 179.512 177.584 -0.355 0.000 1.187 394 A CA 0.454 51.980 52.037 -0.852 0.000 0.823 394 A CB -0.560 17.438 19.000 -1.670 0.000 0.846 394 A HN 0.788 nan 8.150 nan 0.000 0.486 395 S N 0.244 115.847 115.700 -0.162 0.000 2.369 395 S HA -0.189 4.279 4.470 -0.003 0.000 0.225 395 S C 1.938 176.540 174.600 0.003 0.000 1.043 395 S CA 1.962 60.135 58.200 -0.046 0.000 1.074 395 S CB -0.118 63.094 63.200 0.021 0.000 0.962 395 S HN 0.699 nan 8.310 nan 0.000 0.433 396 E N -0.009 120.202 120.200 0.019 0.000 2.132 396 E HA 0.150 4.498 4.350 -0.003 0.000 0.193 396 E C 2.161 178.817 176.600 0.093 0.000 0.951 396 E CA 0.150 56.598 56.400 0.081 0.000 0.843 396 E CB -0.753 28.990 29.700 0.071 0.000 0.807 396 E HN 0.252 nan 8.360 nan 0.000 0.467 397 L N 1.332 122.587 121.223 0.054 0.000 2.043 397 L HA -0.082 4.256 4.340 -0.003 0.000 0.212 397 L C 2.297 179.269 176.870 0.169 0.000 1.075 397 L CA 2.137 57.050 54.840 0.122 0.000 0.752 397 L CB -1.352 40.793 42.059 0.143 0.000 0.891 397 L HN 0.250 nan 8.230 nan 0.000 0.432 398 G N -1.743 107.066 108.800 0.014 0.000 2.559 398 G HA2 -0.215 3.744 3.960 -0.003 0.000 0.216 398 G HA3 -0.215 3.744 3.960 -0.003 0.000 0.216 398 G C 1.743 176.675 174.900 0.053 0.000 1.126 398 G CA 0.191 45.308 45.100 0.028 0.000 0.778 398 G HN 0.323 nan 8.290 nan 0.000 0.543 399 R N -0.062 120.486 120.500 0.080 0.000 2.241 399 R HA -0.029 4.309 4.340 -0.003 0.000 0.224 399 R C 2.417 178.691 176.300 -0.044 0.000 1.101 399 R CA 0.710 56.869 56.100 0.099 0.000 0.995 399 R CB -0.086 30.346 30.300 0.221 0.000 0.870 399 R HN 0.294 nan 8.270 nan 0.000 0.463 400 G N 0.238 108.915 108.800 -0.205 0.000 3.181 400 G HA2 -0.074 3.884 3.960 -0.003 0.000 0.219 400 G HA3 -0.074 3.884 3.960 -0.003 0.000 0.219 400 G C -0.166 174.514 174.900 -0.368 0.000 1.182 400 G CA -0.429 44.146 45.100 -0.874 0.000 0.791 400 G HN 0.257 nan 8.290 nan 0.000 0.537 401 R N -1.747 118.642 120.500 -0.185 0.000 3.531 401 R HA -0.142 4.197 4.340 -0.003 0.000 0.280 401 R C 0.553 176.693 176.300 -0.266 0.000 1.130 401 R CA 0.444 56.444 56.100 -0.166 0.000 0.757 401 R CB -2.197 27.999 30.300 -0.172 0.000 1.218 401 R HN 0.633 nan 8.270 nan 0.000 0.454 402 G N -1.524 107.166 108.800 -0.183 0.000 2.698 402 G HA2 0.660 4.618 3.960 -0.003 0.000 0.293 402 G HA3 0.660 4.618 3.960 -0.003 0.000 0.293 402 G C -0.284 174.684 174.900 0.113 0.000 1.437 402 G CA -0.147 44.811 45.100 -0.237 0.000 0.852 402 G HN 0.275 nan 8.290 nan 0.000 0.499 403 G N -0.712 108.071 108.800 -0.028 0.000 3.122 403 G HA2 0.565 4.523 3.960 -0.003 0.000 0.180 403 G HA3 0.565 4.523 3.960 -0.003 0.000 0.180 403 G C 1.302 176.054 174.900 -0.247 0.000 1.279 403 G CA 0.553 45.464 45.100 -0.316 0.000 0.987 403 G HN 1.357 nan 8.290 nan 0.000 0.589 404 G N -1.086 107.443 108.800 -0.451 0.000 2.529 404 G HA2 -0.296 3.662 3.960 -0.003 0.000 0.219 404 G HA3 -0.296 3.662 3.960 -0.003 0.000 0.219 404 G C 1.541 176.456 174.900 0.025 0.000 1.177 404 G CA 1.666 46.619 45.100 -0.245 0.000 0.773 404 G HN 0.584 nan 8.290 nan 0.000 0.573 405 H N 1.142 120.182 119.070 -0.051 0.000 2.319 405 H HA -0.047 4.508 4.556 -0.003 0.000 0.299 405 H C 2.833 178.187 175.328 0.043 0.000 1.092 405 H CA 1.634 57.688 56.048 0.010 0.000 1.302 405 H CB -0.196 29.560 29.762 -0.011 0.000 1.373 405 H HN 0.324 nan 8.280 nan 0.000 0.497 406 A N 0.539 123.438 122.820 0.132 0.000 2.070 406 A HA -0.102 4.216 4.320 -0.003 0.000 0.220 406 A C 2.366 180.128 177.584 0.298 0.000 1.159 406 A CA 1.208 53.317 52.037 0.120 0.000 0.656 406 A CB -0.438 18.538 19.000 -0.039 0.000 0.800 406 A HN 0.426 nan 8.150 nan 0.000 0.453 407 M N 0.364 120.131 119.600 0.278 0.000 2.431 407 M HA 0.056 4.534 4.480 -0.003 0.000 0.237 407 M C 0.059 176.532 176.300 0.290 0.000 1.130 407 M CA 0.490 55.991 55.300 0.336 0.000 1.002 407 M CB 0.010 32.806 32.600 0.327 0.000 1.524 407 M HN 0.483 nan 8.290 nan 0.000 0.482 408 T N -2.733 111.920 114.554 0.165 0.000 2.893 408 T HA 0.438 4.786 4.350 -0.003 0.000 0.291 408 T C -0.876 173.832 174.700 0.014 0.000 1.028 408 T CA -0.909 61.238 62.100 0.079 0.000 0.995 408 T CB 2.484 71.370 68.868 0.029 0.000 1.051 408 T HN 0.176 nan 8.240 nan 0.000 0.470 409 C N 4.157 123.474 119.300 0.029 0.000 2.534 409 C HA 0.593 5.051 4.460 -0.003 0.000 0.309 409 C C -2.902 172.097 174.990 0.014 0.000 1.072 409 C CA -1.720 57.336 59.018 0.063 0.000 1.441 409 C CB -0.333 27.495 27.740 0.146 0.000 1.906 409 C HN 0.722 nan 8.230 nan 0.000 0.429 410 P HA 0.322 nan 4.420 nan 0.000 0.271 410 P C 0.345 177.516 177.300 -0.216 0.000 1.216 410 P CA 0.294 63.329 63.100 -0.107 0.000 0.771 410 P CB 0.668 32.311 31.700 -0.095 0.000 0.864 411 I N 1.348 121.665 120.570 -0.422 0.000 3.971 411 I HA 0.094 4.262 4.170 -0.003 0.000 0.303 411 I C -0.051 175.649 176.117 -0.695 0.000 1.233 411 I CA 0.335 61.059 61.300 -0.959 0.000 1.346 411 I CB 0.557 38.011 38.000 -0.909 0.000 1.273 411 I HN 0.008 nan 8.210 nan 0.000 0.448 412 V N 2.616 122.292 119.914 -0.397 0.000 2.419 412 V HA 0.469 4.587 4.120 -0.003 0.000 0.287 412 V C -0.576 175.421 176.094 -0.161 0.000 1.017 412 V CA -0.527 61.617 62.300 -0.259 0.000 0.844 412 V CB 1.796 33.492 31.823 -0.211 0.000 1.011 412 V HN 0.234 nan 8.190 nan 0.000 0.429 413 R N 2.502 122.928 120.500 -0.123 0.000 2.533 413 R HA 0.456 4.794 4.340 -0.003 0.000 0.288 413 R C -1.305 175.019 176.300 0.040 0.000 1.039 413 R CA -0.618 55.445 56.100 -0.061 0.000 0.909 413 R CB 1.796 32.044 30.300 -0.086 0.000 1.195 413 R HN 0.653 nan 8.270 nan 0.000 0.438 414 D N 4.707 125.142 120.400 0.058 0.000 2.400 414 D HA 0.150 4.788 4.640 -0.003 0.000 0.238 414 D C -2.117 174.254 176.300 0.119 0.000 1.157 414 D CA -1.167 52.896 54.000 0.105 0.000 0.889 414 D CB 0.745 41.572 40.800 0.045 0.000 1.199 414 D HN 0.290 nan 8.370 nan 0.000 0.436 415 P HA 0.215 nan 4.420 nan 0.000 0.275 415 P C 0.413 177.745 177.300 0.054 0.000 1.270 415 P CA -0.158 63.013 63.100 0.118 0.000 0.791 415 P CB 0.873 32.613 31.700 0.067 0.000 1.089 416 I N -2.115 118.478 120.570 0.038 0.000 3.632 416 I HA 0.096 4.264 4.170 -0.003 0.000 0.246 416 I C 0.860 176.984 176.117 0.012 0.000 1.125 416 I CA 0.096 61.405 61.300 0.015 0.000 1.519 416 I CB -0.386 37.613 38.000 -0.002 0.000 1.555 416 I HN 0.229 nan 8.210 nan 0.000 0.452 417 D N 0.000 120.408 120.400 0.014 0.000 6.856 417 D HA 0.000 4.638 4.640 -0.003 0.000 0.175 417 D CA 0.000 54.006 54.000 0.010 0.000 0.868 417 D CB 0.000 40.807 40.800 0.012 0.000 0.688 417 D HN 0.000 nan 8.370 nan 0.000 0.683