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 3hj1_1_A DATA FIRST_RESID -1 DATA SEQUENCE GHMNVAKREF IRGMMAHYRA SLPPPEHSVV IHELQKRVLD IGMLAVNKAH DATA SEQUENCE VELFGSHVSG FCTPHSDADI SLTYRNFSPW LQGMERVDEQ NNKRMTRFGK DATA SEQUENCE EASAMGMEDV RYIRARIPVV QFTDGVTGIH CDVSIGNIGG VENSKILCAI DATA SEQUENCE RQVFPDFYGA YIHLVKAWGK AREVIAPERS TFNSFTVTTM ALMVLQELGL DATA SEQUENCE LPVFSKPTGE FGELTVADAE MLLQEFKLPP IYDSLHDDDE KLGEAVFFCL DATA SEQUENCE QRFAEYYAKY DFSAGTVSLI HPRRHRTVYE RVVRRHLELL GSRKRLEWEK DATA SEQUENCE HIAEHKEDGP LDENDFSASM QNETTQRPSN SPYVVEDFVN YVNCGRRVQA DATA SEQUENCE SRVRHIQQEF NRLREMLIDK ESELKFDEVF RESD 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 -1 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 -1 G C 0.000 174.991 174.900 0.151 0.000 0.946 -1 G CA 0.000 45.143 45.100 0.071 0.000 0.502 0 H N -0.258 118.817 119.070 0.007 0.000 2.936 0 H HA -0.164 4.390 4.556 -0.002 0.000 0.276 0 H C 1.427 176.759 175.328 0.007 0.000 1.216 0 H CA 1.530 57.583 56.048 0.007 0.000 1.132 0 H CB -1.247 28.519 29.762 0.006 0.000 1.303 0 H HN 0.545 nan 8.280 nan 0.000 0.370 1 M N -0.605 119.041 119.600 0.076 0.000 2.356 1 M HA 0.080 4.558 4.480 -0.002 0.000 0.262 1 M C 0.971 177.277 176.300 0.010 0.000 1.097 1 M CA -0.139 55.177 55.300 0.028 0.000 0.991 1 M CB 0.234 32.855 32.600 0.034 0.000 1.450 1 M HN 0.202 nan 8.290 nan 0.000 0.495 2 N N 1.426 120.132 118.700 0.011 0.000 2.292 2 N HA -0.073 4.665 4.740 -0.002 0.000 0.258 2 N C -0.220 175.284 175.510 -0.009 0.000 1.261 2 N CA 0.664 53.717 53.050 0.006 0.000 0.845 2 N CB 1.232 39.725 38.487 0.009 0.000 1.064 2 N HN 0.043 nan 8.380 nan 0.000 0.471 3 V N 3.594 123.509 119.914 0.002 0.000 3.172 3 V HA 0.189 4.307 4.120 -0.002 0.000 0.343 3 V C 1.483 177.583 176.094 0.010 0.000 1.429 3 V CA 0.388 62.687 62.300 -0.003 0.000 1.149 3 V CB -0.176 31.647 31.823 -0.001 0.000 1.106 3 V HN 0.795 nan 8.190 nan 0.000 0.526 4 A N 0.482 123.313 122.820 0.018 0.000 1.892 4 A HA -0.262 4.056 4.320 -0.002 0.000 0.218 4 A C 2.148 179.758 177.584 0.042 0.000 1.188 4 A CA 2.509 54.572 52.037 0.043 0.000 0.631 4 A CB -0.374 18.645 19.000 0.032 0.000 0.822 4 A HN 0.528 nan 8.150 nan 0.000 0.447 5 K N -0.576 119.805 120.400 -0.032 0.000 2.025 5 K HA -0.175 4.143 4.320 -0.002 0.000 0.207 5 K C 2.364 178.901 176.600 -0.106 0.000 1.049 5 K CA 1.433 57.638 56.287 -0.135 0.000 0.933 5 K CB -0.284 32.093 32.500 -0.204 0.000 0.714 5 K HN 0.448 nan 8.250 nan 0.000 0.438 6 R N 0.518 120.981 120.500 -0.063 0.000 2.083 6 R HA -0.147 4.192 4.340 -0.002 0.000 0.237 6 R C 1.925 178.227 176.300 0.003 0.000 1.137 6 R CA 1.711 57.788 56.100 -0.038 0.000 0.951 6 R CB -0.022 30.262 30.300 -0.027 0.000 0.851 6 R HN 0.219 nan 8.270 nan 0.000 0.434 7 E N -0.178 120.046 120.200 0.039 0.000 2.107 7 E HA -0.171 4.177 4.350 -0.002 0.000 0.191 7 E C 1.638 178.295 176.600 0.096 0.000 0.982 7 E CA 0.815 57.248 56.400 0.055 0.000 0.809 7 E CB -0.344 29.396 29.700 0.066 0.000 0.756 7 E HN 0.333 nan 8.360 nan 0.000 0.459 8 F N 1.362 121.324 119.950 0.019 0.000 2.102 8 F HA -0.173 4.353 4.527 -0.002 0.000 0.298 8 F C 2.176 178.035 175.800 0.098 0.000 1.105 8 F CA 1.252 59.317 58.000 0.107 0.000 1.239 8 F CB -0.191 38.870 39.000 0.102 0.000 0.991 8 F HN -0.093 nan 8.300 nan 0.000 0.474 9 I N 0.156 120.796 120.570 0.116 0.000 2.179 9 I HA -0.317 3.851 4.170 -0.002 0.000 0.242 9 I C 2.694 178.791 176.117 -0.034 0.000 1.088 9 I CA 1.625 62.945 61.300 0.034 0.000 1.357 9 I CB -0.547 37.453 38.000 0.000 0.000 1.051 9 I HN 0.118 nan 8.210 nan 0.000 0.409 10 R N 1.048 121.524 120.500 -0.039 0.000 2.080 10 R HA -0.173 4.166 4.340 -0.002 0.000 0.236 10 R C 2.353 178.573 176.300 -0.134 0.000 1.137 10 R CA 1.954 58.018 56.100 -0.059 0.000 0.943 10 R CB -0.735 29.540 30.300 -0.041 0.000 0.846 10 R HN 0.412 nan 8.270 nan 0.000 0.431 11 G N 1.576 110.252 108.800 -0.206 0.000 2.440 11 G HA2 -0.326 3.633 3.960 -0.002 0.000 0.218 11 G HA3 -0.326 3.633 3.960 -0.002 0.000 0.218 11 G C 1.572 176.097 174.900 -0.626 0.000 1.154 11 G CA 1.143 45.987 45.100 -0.428 0.000 0.767 11 G HN 0.551 nan 8.290 nan 0.000 0.552 12 M N -1.113 118.218 119.600 -0.448 0.000 2.175 12 M HA 0.150 4.629 4.480 -0.002 0.000 0.264 12 M C 2.326 178.613 176.300 -0.022 0.000 1.063 12 M CA 1.392 56.556 55.300 -0.227 0.000 1.119 12 M CB -0.361 32.183 32.600 -0.094 0.000 1.377 12 M HN 0.002 nan 8.290 nan 0.000 0.415 13 M N 1.309 120.904 119.600 -0.008 0.000 2.254 13 M HA 0.070 4.549 4.480 -0.002 0.000 0.265 13 M C 2.537 178.877 176.300 0.068 0.000 1.066 13 M CA 1.604 56.961 55.300 0.095 0.000 1.123 13 M CB -1.519 31.127 32.600 0.078 0.000 1.388 13 M HN 0.568 nan 8.290 nan 0.000 0.425 14 A N -0.803 121.984 122.820 -0.054 0.000 1.898 14 A HA -0.183 4.136 4.320 -0.002 0.000 0.216 14 A C 2.189 179.708 177.584 -0.109 0.000 1.181 14 A CA 1.404 53.383 52.037 -0.096 0.000 0.620 14 A CB -1.049 17.862 19.000 -0.147 0.000 0.819 14 A HN 0.496 nan 8.150 nan 0.000 0.442 15 H N -1.902 117.024 119.070 -0.239 0.000 2.319 15 H HA -0.231 4.323 4.556 -0.002 0.000 0.299 15 H C 2.017 177.317 175.328 -0.046 0.000 1.092 15 H CA 2.536 58.494 56.048 -0.149 0.000 1.302 15 H CB -0.379 29.276 29.762 -0.179 0.000 1.373 15 H HN 0.584 nan 8.280 nan 0.000 0.497 16 Y N 1.924 122.235 120.300 0.018 0.000 2.053 16 Y HA -0.264 4.285 4.550 -0.002 0.000 0.277 16 Y C 2.633 178.379 175.900 -0.257 0.000 1.159 16 Y CA 1.860 59.830 58.100 -0.217 0.000 1.125 16 Y CB -0.384 38.068 38.460 -0.013 0.000 0.969 16 Y HN 0.030 nan 8.280 nan 0.000 0.492 17 R N 0.482 120.772 120.500 -0.350 0.000 2.091 17 R HA -0.146 4.193 4.340 -0.002 0.000 0.238 17 R C 2.478 178.561 176.300 -0.362 0.000 1.136 17 R CA 1.301 57.155 56.100 -0.410 0.000 0.959 17 R CB -1.538 28.658 30.300 -0.173 0.000 0.856 17 R HN 0.530 nan 8.270 nan 0.000 0.437 18 A N 0.992 123.633 122.820 -0.299 0.000 2.015 18 A HA -0.136 4.183 4.320 -0.002 0.000 0.219 18 A C 2.231 179.638 177.584 -0.296 0.000 1.163 18 A CA 1.792 53.669 52.037 -0.267 0.000 0.646 18 A CB -0.397 18.447 19.000 -0.259 0.000 0.806 18 A HN 0.457 nan 8.150 nan 0.000 0.448 19 S N -0.880 114.582 115.700 -0.398 0.000 2.496 19 S HA 0.202 4.670 4.470 -0.002 0.000 0.224 19 S C 0.647 175.050 174.600 -0.328 0.000 0.996 19 S CA -0.242 57.749 58.200 -0.348 0.000 0.927 19 S CB -0.562 62.338 63.200 -0.500 0.000 0.774 19 S HN 0.378 nan 8.310 nan 0.000 0.524 20 L N 2.738 123.715 121.223 -0.410 0.000 2.455 20 L HA 0.293 4.631 4.340 -0.002 0.000 0.272 20 L C -2.244 174.472 176.870 -0.258 0.000 1.174 20 L CA -1.964 52.670 54.840 -0.344 0.000 0.869 20 L CB 0.313 42.132 42.059 -0.400 0.000 1.130 20 L HN 0.101 nan 8.230 nan 0.000 0.474 21 P HA 0.047 nan 4.420 nan 0.000 0.266 21 P C -2.278 174.927 177.300 -0.158 0.000 1.195 21 P CA -0.722 62.185 63.100 -0.321 0.000 0.768 21 P CB -0.162 31.290 31.700 -0.413 0.000 0.838 22 P HA 0.086 nan 4.420 nan 0.000 0.271 22 P C -1.914 175.393 177.300 0.012 0.000 1.244 22 P CA -1.193 61.880 63.100 -0.045 0.000 0.793 22 P CB -0.541 31.139 31.700 -0.032 0.000 0.984 23 P HA -0.157 nan 4.420 nan 0.000 0.216 23 P C 1.071 178.394 177.300 0.039 0.000 1.154 23 P CA 1.667 64.779 63.100 0.020 0.000 0.865 23 P CB -0.063 31.642 31.700 0.008 0.000 0.789 24 E N -2.376 117.848 120.200 0.040 0.000 2.476 24 E HA -0.105 4.244 4.350 -0.002 0.000 0.191 24 E C 1.446 178.079 176.600 0.054 0.000 1.064 24 E CA 0.073 56.494 56.400 0.036 0.000 0.866 24 E CB -0.401 29.311 29.700 0.019 0.000 0.952 24 E HN 0.420 nan 8.360 nan 0.000 0.492 25 H N 1.073 120.133 119.070 -0.016 0.000 2.421 25 H HA -0.106 4.448 4.556 -0.002 0.000 0.298 25 H C 2.286 177.611 175.328 -0.006 0.000 1.087 25 H CA 2.015 58.053 56.048 -0.017 0.000 1.330 25 H CB 0.161 29.917 29.762 -0.010 0.000 1.388 25 H HN 0.117 nan 8.280 nan 0.000 0.526 26 S N -1.004 114.699 115.700 0.004 0.000 2.399 26 S HA -0.123 4.346 4.470 -0.002 0.000 0.231 26 S C 2.247 176.819 174.600 -0.047 0.000 1.022 26 S CA 1.185 59.363 58.200 -0.037 0.000 0.983 26 S CB -0.804 62.401 63.200 0.007 0.000 0.803 26 S HN 0.208 nan 8.310 nan 0.000 0.480 27 V N 1.688 121.587 119.914 -0.025 0.000 2.358 27 V HA -0.110 4.009 4.120 -0.002 0.000 0.246 27 V C 2.681 178.757 176.094 -0.031 0.000 1.047 27 V CA 1.503 63.811 62.300 0.013 0.000 1.035 27 V CB -0.825 31.007 31.823 0.014 0.000 0.658 27 V HN 0.449 nan 8.190 nan 0.000 0.452 28 V N -0.034 119.810 119.914 -0.117 0.000 2.255 28 V HA -0.255 3.864 4.120 -0.002 0.000 0.247 28 V C 2.331 178.290 176.094 -0.225 0.000 1.051 28 V CA 1.919 64.116 62.300 -0.173 0.000 1.018 28 V CB -0.528 31.168 31.823 -0.211 0.000 0.641 28 V HN 0.380 nan 8.190 nan 0.000 0.445 29 I N -0.144 120.222 120.570 -0.340 0.000 2.315 29 I HA -0.207 3.962 4.170 -0.002 0.000 0.248 29 I C 2.408 178.461 176.117 -0.108 0.000 1.117 29 I CA 1.936 63.056 61.300 -0.300 0.000 1.404 29 I CB -1.508 36.271 38.000 -0.369 0.000 1.071 29 I HN 0.470 nan 8.210 nan 0.000 0.419 30 H N 1.812 120.796 119.070 -0.143 0.000 2.353 30 H HA -0.134 4.421 4.556 -0.002 0.000 0.300 30 H C 1.993 177.278 175.328 -0.072 0.000 1.090 30 H CA 1.792 57.789 56.048 -0.086 0.000 1.327 30 H CB 0.151 29.875 29.762 -0.064 0.000 1.383 30 H HN 0.213 nan 8.280 nan 0.000 0.508 31 E N 0.030 120.118 120.200 -0.187 0.000 2.150 31 E HA -0.124 4.225 4.350 -0.002 0.000 0.193 31 E C 2.374 178.880 176.600 -0.156 0.000 0.985 31 E CA 0.806 57.078 56.400 -0.213 0.000 0.814 31 E CB -0.412 29.215 29.700 -0.122 0.000 0.752 31 E HN 0.421 nan 8.360 nan 0.000 0.466 32 L N 1.646 122.794 121.223 -0.124 0.000 2.017 32 L HA -0.176 4.162 4.340 -0.002 0.000 0.208 32 L C 2.446 179.283 176.870 -0.054 0.000 1.073 32 L CA 1.807 56.601 54.840 -0.077 0.000 0.745 32 L CB -0.643 41.360 42.059 -0.093 0.000 0.894 32 L HN 0.019 nan 8.230 nan 0.000 0.432 33 Q N 0.200 119.955 119.800 -0.075 0.000 2.112 33 Q HA -0.291 4.048 4.340 -0.002 0.000 0.206 33 Q C 2.246 178.201 176.000 -0.075 0.000 0.987 33 Q CA 2.237 58.009 55.803 -0.051 0.000 0.858 33 Q CB -0.105 28.616 28.738 -0.028 0.000 0.905 33 Q HN 0.599 nan 8.270 nan 0.000 0.420 34 K N -0.334 119.971 120.400 -0.157 0.000 2.097 34 K HA -0.079 4.240 4.320 -0.002 0.000 0.205 34 K C 2.383 178.931 176.600 -0.087 0.000 1.050 34 K CA 0.902 57.100 56.287 -0.149 0.000 0.938 34 K CB -0.073 32.284 32.500 -0.239 0.000 0.718 34 K HN 0.116 nan 8.250 nan 0.000 0.442 35 R N 0.455 120.909 120.500 -0.077 0.000 2.083 35 R HA -0.127 4.211 4.340 -0.002 0.000 0.237 35 R C 2.209 178.488 176.300 -0.036 0.000 1.137 35 R CA 1.510 57.575 56.100 -0.059 0.000 0.951 35 R CB -0.367 29.905 30.300 -0.047 0.000 0.851 35 R HN 0.032 nan 8.270 nan 0.000 0.434 36 V N 1.265 121.197 119.914 0.031 0.000 2.427 36 V HA -0.226 3.893 4.120 -0.002 0.000 0.248 36 V C 2.227 178.395 176.094 0.123 0.000 1.051 36 V CA 1.282 63.661 62.300 0.131 0.000 1.048 36 V CB -0.464 31.510 31.823 0.252 0.000 0.666 36 V HN 0.267 nan 8.190 nan 0.000 0.456 37 L N 0.515 121.770 121.223 0.054 0.000 2.042 37 L HA -0.191 4.148 4.340 -0.002 0.000 0.210 37 L C 2.106 178.988 176.870 0.020 0.000 1.076 37 L CA 2.033 56.895 54.840 0.037 0.000 0.749 37 L CB -0.955 41.097 42.059 -0.012 0.000 0.893 37 L HN 0.308 nan 8.230 nan 0.000 0.432 38 D N -0.380 120.008 120.400 -0.021 0.000 2.123 38 D HA -0.200 4.439 4.640 -0.002 0.000 0.196 38 D C 2.296 178.552 176.300 -0.074 0.000 0.992 38 D CA 1.935 55.907 54.000 -0.047 0.000 0.833 38 D CB -0.124 40.635 40.800 -0.069 0.000 0.954 38 D HN 0.440 nan 8.370 nan 0.000 0.455 39 I N 0.938 121.434 120.570 -0.124 0.000 2.179 39 I HA -0.162 4.006 4.170 -0.002 0.000 0.242 39 I C 2.626 178.649 176.117 -0.156 0.000 1.088 39 I CA 1.348 62.486 61.300 -0.270 0.000 1.357 39 I CB -0.542 37.121 38.000 -0.561 0.000 1.051 39 I HN 0.001 nan 8.210 nan 0.000 0.409 40 G N 0.691 109.550 108.800 0.099 0.000 2.440 40 G HA2 -0.255 3.704 3.960 -0.002 0.000 0.218 40 G HA3 -0.255 3.704 3.960 -0.002 0.000 0.218 40 G C 1.729 176.710 174.900 0.136 0.000 1.154 40 G CA 0.654 45.919 45.100 0.276 0.000 0.767 40 G HN 0.262 nan 8.290 nan 0.000 0.552 41 M N -0.128 119.511 119.600 0.066 0.000 2.476 41 M HA 0.165 4.643 4.480 -0.002 0.000 0.262 41 M C 2.271 178.583 176.300 0.020 0.000 1.079 41 M CA 0.650 55.977 55.300 0.045 0.000 1.104 41 M CB -0.115 32.501 32.600 0.027 0.000 1.409 41 M HN 0.178 nan 8.290 nan 0.000 0.467 42 L N -0.957 120.260 121.223 -0.009 0.000 2.270 42 L HA -0.003 4.335 4.340 -0.002 0.000 0.210 42 L C 2.530 179.390 176.870 -0.017 0.000 1.104 42 L CA 0.633 55.453 54.840 -0.032 0.000 0.804 42 L CB -0.473 41.539 42.059 -0.078 0.000 0.937 42 L HN 0.228 nan 8.230 nan 0.000 0.450 43 A N -0.563 122.267 122.820 0.017 0.000 2.063 43 A HA 0.295 4.614 4.320 -0.002 0.000 0.211 43 A C 0.715 178.318 177.584 0.032 0.000 1.177 43 A CA 0.696 52.753 52.037 0.034 0.000 0.759 43 A CB 0.235 19.306 19.000 0.119 0.000 0.857 43 A HN 0.143 nan 8.150 nan 0.000 0.468 44 V N -2.637 117.310 119.914 0.055 0.000 3.159 44 V HA 0.596 4.715 4.120 -0.002 0.000 0.308 44 V C -1.372 174.761 176.094 0.065 0.000 1.190 44 V CA -1.386 60.933 62.300 0.031 0.000 1.037 44 V CB 1.371 33.224 31.823 0.049 0.000 1.060 44 V HN 0.225 nan 8.190 nan 0.000 0.437 45 N N 1.455 120.196 118.700 0.068 0.000 2.530 45 N HA 0.427 5.165 4.740 -0.002 0.000 0.277 45 N C -0.559 175.038 175.510 0.145 0.000 1.168 45 N CA -0.403 52.702 53.050 0.093 0.000 0.979 45 N CB 0.502 39.037 38.487 0.080 0.000 1.141 45 N HN 0.844 nan 8.380 nan 0.000 0.459 46 K N -0.336 120.136 120.400 0.119 0.000 3.311 46 K HA -0.248 4.071 4.320 -0.002 0.000 0.270 46 K C -0.723 175.972 176.600 0.158 0.000 0.927 46 K CA 0.087 56.450 56.287 0.127 0.000 0.706 46 K CB -1.296 31.276 32.500 0.120 0.000 1.418 46 K HN 0.668 nan 8.250 nan 0.000 0.459 47 A N 1.374 124.283 122.820 0.149 0.000 2.511 47 A HA 0.172 4.491 4.320 -0.002 0.000 0.242 47 A C -0.107 177.581 177.584 0.172 0.000 1.069 47 A CA 0.347 52.481 52.037 0.162 0.000 0.763 47 A CB 0.157 19.238 19.000 0.135 0.000 1.001 47 A HN 0.519 nan 8.150 nan 0.000 0.498 48 H N 0.499 119.592 119.070 0.039 0.000 2.877 48 H HA 0.566 5.121 4.556 -0.002 0.000 0.347 48 H C -1.606 173.716 175.328 -0.010 0.000 1.042 48 H CA -0.431 55.621 56.048 0.007 0.000 1.276 48 H CB 1.636 31.385 29.762 -0.022 0.000 1.681 48 H HN 0.417 nan 8.280 nan 0.000 0.521 49 V N 5.474 125.146 119.914 -0.403 0.000 2.409 49 V HA 0.333 4.452 4.120 -0.002 0.000 0.291 49 V C -0.569 175.366 176.094 -0.265 0.000 1.020 49 V CA -0.703 61.469 62.300 -0.214 0.000 0.848 49 V CB 1.512 33.294 31.823 -0.069 0.000 0.990 49 V HN 0.764 nan 8.190 nan 0.000 0.430 50 E N 3.909 124.049 120.200 -0.099 0.000 2.210 50 E HA 0.477 4.826 4.350 -0.002 0.000 0.266 50 E C -1.163 175.499 176.600 0.104 0.000 0.883 50 E CA -0.894 55.504 56.400 -0.004 0.000 0.761 50 E CB 2.730 32.460 29.700 0.049 0.000 1.156 50 E HN 0.317 nan 8.360 nan 0.000 0.412 51 L N 3.473 124.755 121.223 0.099 0.000 2.436 51 L HA 0.374 4.713 4.340 -0.002 0.000 0.265 51 L C 0.041 177.064 176.870 0.256 0.000 1.168 51 L CA 0.162 55.075 54.840 0.123 0.000 0.815 51 L CB -0.230 41.865 42.059 0.060 0.000 1.109 51 L HN 0.460 nan 8.230 nan 0.000 0.462 52 F N -0.743 119.211 119.950 0.007 0.000 2.950 52 F HA 0.912 5.438 4.527 -0.002 0.000 0.327 52 F C 0.375 176.194 175.800 0.031 0.000 1.197 52 F CA -0.603 57.401 58.000 0.007 0.000 0.954 52 F CB 0.618 39.596 39.000 -0.037 0.000 1.442 52 F HN 0.816 nan 8.300 nan 0.000 0.509 53 G N 0.716 109.553 108.800 0.061 0.000 2.693 53 G HA2 -0.078 3.880 3.960 -0.002 0.000 0.226 53 G HA3 -0.078 3.880 3.960 -0.002 0.000 0.226 53 G C 0.557 175.492 174.900 0.058 0.000 1.354 53 G CA 0.496 45.588 45.100 -0.015 0.000 0.873 53 G HN 1.912 nan 8.290 nan 0.000 0.562 54 S N -1.211 114.502 115.700 0.022 0.000 2.419 54 S HA -0.159 4.310 4.470 -0.002 0.000 0.235 54 S C 1.649 176.224 174.600 -0.042 0.000 1.019 54 S CA 2.016 60.227 58.200 0.019 0.000 0.982 54 S CB -0.367 62.827 63.200 -0.011 0.000 0.789 54 S HN 0.731 nan 8.310 nan 0.000 0.490 55 H N 0.456 119.562 119.070 0.060 0.000 2.495 55 H HA 0.178 4.732 4.556 -0.002 0.000 0.287 55 H C 2.030 177.389 175.328 0.052 0.000 1.033 55 H CA 1.181 57.271 56.048 0.071 0.000 1.307 55 H CB 0.021 29.815 29.762 0.054 0.000 1.401 55 H HN 0.368 nan 8.280 nan 0.000 0.555 56 V N 0.422 120.422 119.914 0.142 0.000 2.492 56 V HA -0.134 3.985 4.120 -0.002 0.000 0.241 56 V C 2.577 178.701 176.094 0.050 0.000 1.041 56 V CA 1.374 63.735 62.300 0.101 0.000 1.057 56 V CB -0.271 31.624 31.823 0.120 0.000 0.711 56 V HN 0.463 nan 8.190 nan 0.000 0.468 57 S N 0.782 116.510 115.700 0.046 0.000 2.399 57 S HA -0.009 4.460 4.470 -0.002 0.000 0.231 57 S C 1.859 176.310 174.600 -0.249 0.000 1.022 57 S CA 1.598 59.766 58.200 -0.053 0.000 0.983 57 S CB -0.209 63.047 63.200 0.094 0.000 0.803 57 S HN 1.314 nan 8.310 nan 0.000 0.480 58 G N 0.008 108.735 108.800 -0.121 0.000 2.175 58 G HA2 -0.226 3.733 3.960 -0.002 0.000 0.244 58 G HA3 -0.226 3.733 3.960 -0.002 0.000 0.244 58 G C -0.026 174.819 174.900 -0.092 0.000 0.982 58 G CA 0.116 45.145 45.100 -0.118 0.000 0.641 58 G HN 0.530 nan 8.290 nan 0.000 0.527 59 F N 2.148 122.146 119.950 0.080 0.000 2.666 59 F HA 0.501 5.027 4.527 -0.002 0.000 0.362 59 F C 1.550 177.376 175.800 0.043 0.000 1.190 59 F CA -0.614 57.438 58.000 0.086 0.000 1.328 59 F CB -0.762 38.286 39.000 0.081 0.000 1.682 59 F HN 0.533 nan 8.300 nan 0.000 0.623 60 C N -1.769 117.615 119.300 0.140 0.000 3.154 60 C HA 0.943 5.402 4.460 -0.002 0.000 0.312 60 C C 0.252 175.226 174.990 -0.026 0.000 1.349 60 C CA -0.697 58.314 59.018 -0.012 0.000 1.518 60 C CB 1.374 28.970 27.740 -0.241 0.000 1.934 60 C HN 0.520 nan 8.230 nan 0.000 0.462 61 T N -2.880 111.638 114.554 -0.059 0.000 2.938 61 T HA 0.689 5.038 4.350 -0.002 0.000 0.285 61 T C -2.268 172.330 174.700 -0.170 0.000 1.028 61 T CA -1.434 60.615 62.100 -0.085 0.000 1.005 61 T CB 1.299 70.194 68.868 0.046 0.000 1.157 61 T HN 0.468 nan 8.240 nan 0.000 0.550 62 P HA 0.047 nan 4.420 nan 0.000 0.226 62 P C 0.628 177.813 177.300 -0.193 0.000 1.153 62 P CA 1.009 63.865 63.100 -0.405 0.000 0.777 62 P CB -0.178 31.221 31.700 -0.503 0.000 0.794 63 H N -2.403 116.678 119.070 0.019 0.000 2.553 63 H HA 0.200 4.754 4.556 -0.002 0.000 0.265 63 H C 0.593 175.943 175.328 0.037 0.000 0.964 63 H CA -0.059 55.999 56.048 0.016 0.000 1.156 63 H CB -0.186 29.564 29.762 -0.020 0.000 1.411 63 H HN -0.026 nan 8.280 nan 0.000 0.558 64 S N 1.969 117.751 115.700 0.137 0.000 2.558 64 S HA -0.038 4.430 4.470 -0.002 0.000 0.291 64 S C 0.199 174.899 174.600 0.166 0.000 1.306 64 S CA -0.177 58.047 58.200 0.039 0.000 1.056 64 S CB 0.206 63.248 63.200 -0.264 0.000 0.836 64 S HN 0.467 nan 8.310 nan 0.000 0.504 65 D N 0.899 121.347 120.400 0.079 0.000 2.363 65 D HA 0.440 5.079 4.640 -0.002 0.000 0.240 65 D C -0.260 176.114 176.300 0.125 0.000 1.236 65 D CA -0.596 53.457 54.000 0.087 0.000 0.927 65 D CB 0.411 41.255 40.800 0.074 0.000 1.150 65 D HN 0.499 nan 8.370 nan 0.000 0.458 66 A N 0.583 123.427 122.820 0.040 0.000 2.318 66 A HA 0.421 4.739 4.320 -0.002 0.000 0.317 66 A C -0.977 176.490 177.584 -0.196 0.000 1.159 66 A CA -0.939 51.097 52.037 -0.002 0.000 0.799 66 A CB 0.813 19.786 19.000 -0.046 0.000 1.194 66 A HN 0.539 nan 8.150 nan 0.000 0.479 67 D N 2.082 122.258 120.400 -0.374 0.000 2.233 67 D HA 0.548 5.186 4.640 -0.002 0.000 0.240 67 D C -0.690 175.233 176.300 -0.627 0.000 1.074 67 D CA 0.391 53.931 54.000 -0.767 0.000 0.838 67 D CB 1.756 41.567 40.800 -1.648 0.000 1.124 67 D HN 0.409 nan 8.370 nan 0.000 0.475 68 I N 0.746 121.172 120.570 -0.239 0.000 2.582 68 I HA 0.149 4.318 4.170 -0.002 0.000 0.292 68 I C -0.070 176.193 176.117 0.244 0.000 1.066 68 I CA -0.642 60.691 61.300 0.056 0.000 1.053 68 I CB 2.246 40.252 38.000 0.009 0.000 1.241 68 I HN 0.096 nan 8.210 nan 0.000 0.421 69 S N 6.005 121.846 115.700 0.235 0.000 2.456 69 S HA 0.611 5.079 4.470 -0.002 0.000 0.316 69 S C -0.991 173.569 174.600 -0.067 0.000 1.089 69 S CA -0.512 57.719 58.200 0.051 0.000 1.101 69 S CB 0.732 63.889 63.200 -0.072 0.000 0.995 69 S HN 0.455 nan 8.310 nan 0.000 0.468 70 L N 6.505 127.648 121.223 -0.133 0.000 2.272 70 L HA 0.700 5.038 4.340 -0.002 0.000 0.289 70 L C 0.224 176.947 176.870 -0.246 0.000 1.032 70 L CA 0.243 55.001 54.840 -0.137 0.000 0.810 70 L CB 1.359 43.325 42.059 -0.154 0.000 1.205 70 L HN 0.806 nan 8.230 nan 0.000 0.422 71 T N 1.481 115.888 114.554 -0.245 0.000 2.927 71 T HA 0.805 5.153 4.350 -0.002 0.000 0.286 71 T C -0.649 173.985 174.700 -0.110 0.000 1.040 71 T CA -0.468 61.321 62.100 -0.519 0.000 1.010 71 T CB 1.653 70.080 68.868 -0.735 0.000 1.177 71 T HN 0.596 nan 8.240 nan 0.000 0.546 72 Y N -2.252 118.054 120.300 0.009 0.000 2.744 72 Y HA 0.651 5.199 4.550 -0.002 0.000 0.330 72 Y C -0.163 175.817 175.900 0.135 0.000 1.263 72 Y CA -1.830 56.322 58.100 0.087 0.000 1.065 72 Y CB 0.855 39.366 38.460 0.085 0.000 1.306 72 Y HN 0.822 nan 8.280 nan 0.000 0.459 73 R N 1.771 122.490 120.500 0.365 0.000 2.486 73 R HA 0.035 4.374 4.340 -0.002 0.000 0.303 73 R C -0.428 176.074 176.300 0.336 0.000 0.958 73 R CA 1.452 57.711 56.100 0.265 0.000 1.077 73 R CB -0.653 29.767 30.300 0.200 0.000 0.921 73 R HN 1.029 nan 8.270 nan 0.000 0.406 74 N N 1.840 120.672 118.700 0.218 0.000 2.741 74 N HA -0.295 4.444 4.740 -0.002 0.000 0.250 74 N C -0.515 175.103 175.510 0.179 0.000 1.115 74 N CA 0.614 53.781 53.050 0.196 0.000 0.724 74 N CB -1.196 37.419 38.487 0.214 0.000 1.090 74 N HN 0.494 nan 8.380 nan 0.000 0.558 75 F N 1.742 121.619 119.950 -0.120 0.000 2.602 75 F HA 0.250 4.775 4.527 -0.002 0.000 0.367 75 F C 0.588 176.299 175.800 -0.148 0.000 1.126 75 F CA 0.259 58.009 58.000 -0.417 0.000 1.321 75 F CB 0.772 39.227 39.000 -0.909 0.000 1.094 75 F HN -0.026 nan 8.300 nan 0.000 0.594 76 S N 6.946 121.898 115.700 -1.247 0.000 2.594 76 S HA 0.472 4.941 4.470 -0.002 0.000 0.296 76 S C -1.906 171.849 174.600 -1.407 0.000 1.124 76 S CA -1.499 56.112 58.200 -0.982 0.000 1.011 76 S CB 1.766 64.819 63.200 -0.245 0.000 1.016 76 S HN 0.495 nan 8.310 nan 0.000 0.485 77 P HA -0.000 nan 4.420 nan 0.000 0.222 77 P C 0.515 177.451 177.300 -0.607 0.000 1.147 77 P CA 0.975 63.634 63.100 -0.736 0.000 0.790 77 P CB -0.112 31.177 31.700 -0.684 0.000 0.780 78 W N -0.615 120.576 121.300 -0.183 0.000 2.905 78 W HA 0.202 4.860 4.660 -0.002 0.000 0.251 78 W C 2.018 178.598 176.519 0.102 0.000 1.305 78 W CA -0.131 57.202 57.345 -0.021 0.000 1.465 78 W CB -0.672 28.803 29.460 0.025 0.000 1.122 78 W HN -0.158 nan 8.180 nan 0.000 0.659 79 L N 0.039 121.322 121.223 0.100 0.000 2.446 79 L HA 0.066 4.404 4.340 -0.002 0.000 0.219 79 L C 0.589 177.435 176.870 -0.041 0.000 1.116 79 L CA 0.296 55.122 54.840 -0.024 0.000 0.844 79 L CB -0.483 41.438 42.059 -0.230 0.000 0.970 79 L HN -0.229 nan 8.230 nan 0.000 0.457 80 Q N 0.445 120.251 119.800 0.010 0.000 2.271 80 Q HA 0.356 4.694 4.340 -0.002 0.000 0.273 80 Q C 0.913 176.978 176.000 0.107 0.000 1.051 80 Q CA 1.102 56.922 55.803 0.029 0.000 0.901 80 Q CB 0.818 29.577 28.738 0.035 0.000 1.174 80 Q HN 0.328 nan 8.270 nan 0.000 0.385 81 G N 2.036 110.887 108.800 0.085 0.000 2.481 81 G HA2 -0.231 3.727 3.960 -0.002 0.000 0.200 81 G HA3 -0.231 3.727 3.960 -0.002 0.000 0.200 81 G C 0.107 175.100 174.900 0.155 0.000 1.012 81 G CA -0.159 45.054 45.100 0.188 0.000 0.676 81 G HN 0.556 nan 8.290 nan 0.000 0.488 82 M N 2.347 121.834 119.600 -0.188 0.000 2.184 82 M HA 0.452 4.930 4.480 -0.002 0.000 0.351 82 M C 1.429 177.523 176.300 -0.343 0.000 1.395 82 M CA 0.437 55.294 55.300 -0.739 0.000 1.117 82 M CB 0.992 32.735 32.600 -1.429 0.000 1.708 82 M HN 0.404 nan 8.290 nan 0.000 0.468 83 E N 4.226 124.307 120.200 -0.198 0.000 2.048 83 E HA -0.269 4.080 4.350 -0.002 0.000 0.202 83 E C 1.435 177.971 176.600 -0.106 0.000 1.021 83 E CA 1.912 58.258 56.400 -0.089 0.000 0.825 83 E CB 0.208 29.891 29.700 -0.028 0.000 0.756 83 E HN 0.727 nan 8.360 nan 0.000 0.454 84 R N 0.012 120.434 120.500 -0.130 0.000 2.105 84 R HA -0.126 4.213 4.340 -0.002 0.000 0.239 84 R C 2.409 178.629 176.300 -0.134 0.000 1.135 84 R CA 1.201 57.242 56.100 -0.098 0.000 0.967 84 R CB -0.745 29.524 30.300 -0.050 0.000 0.861 84 R HN 0.241 nan 8.270 nan 0.000 0.442 85 V N 1.518 121.291 119.914 -0.234 0.000 2.379 85 V HA -0.176 3.943 4.120 -0.002 0.000 0.245 85 V C 1.703 177.728 176.094 -0.114 0.000 1.044 85 V CA 1.722 63.884 62.300 -0.230 0.000 1.036 85 V CB -0.443 31.153 31.823 -0.378 0.000 0.664 85 V HN 0.165 nan 8.190 nan 0.000 0.453 86 D N 0.243 120.582 120.400 -0.101 0.000 2.133 86 D HA -0.200 4.439 4.640 -0.002 0.000 0.195 86 D C 2.166 178.458 176.300 -0.014 0.000 0.997 86 D CA 1.433 55.414 54.000 -0.032 0.000 0.840 86 D CB -0.191 40.596 40.800 -0.023 0.000 0.947 86 D HN 0.554 nan 8.370 nan 0.000 0.452 87 E N 0.029 120.210 120.200 -0.030 0.000 2.077 87 E HA -0.223 4.126 4.350 -0.002 0.000 0.193 87 E C 2.059 178.645 176.600 -0.022 0.000 0.989 87 E CA 0.887 57.279 56.400 -0.014 0.000 0.800 87 E CB -0.008 29.679 29.700 -0.021 0.000 0.746 87 E HN 0.102 nan 8.360 nan 0.000 0.452 88 Q N 0.844 120.614 119.800 -0.050 0.000 2.119 88 Q HA -0.113 4.226 4.340 -0.002 0.000 0.201 88 Q C 1.682 177.636 176.000 -0.077 0.000 0.972 88 Q CA 1.278 57.036 55.803 -0.075 0.000 0.847 88 Q CB -0.006 28.671 28.738 -0.103 0.000 0.903 88 Q HN 0.132 nan 8.270 nan 0.000 0.433 89 N N 0.180 118.860 118.700 -0.033 0.000 2.244 89 N HA -0.090 4.649 4.740 -0.002 0.000 0.183 89 N C 1.166 176.696 175.510 0.033 0.000 1.016 89 N CA 0.869 53.924 53.050 0.009 0.000 0.866 89 N CB -0.291 38.251 38.487 0.091 0.000 0.980 89 N HN 0.352 nan 8.380 nan 0.000 0.430 90 N N 0.976 119.708 118.700 0.053 0.000 2.188 90 N HA -0.075 4.664 4.740 -0.002 0.000 0.184 90 N C 1.351 176.868 175.510 0.012 0.000 1.018 90 N CA 0.821 53.939 53.050 0.113 0.000 0.858 90 N CB 0.071 38.649 38.487 0.152 0.000 0.989 90 N HN 0.367 nan 8.380 nan 0.000 0.426 91 K N 0.983 121.364 120.400 -0.032 0.000 2.097 91 K HA -0.036 4.282 4.320 -0.002 0.000 0.205 91 K C 2.145 178.689 176.600 -0.093 0.000 1.050 91 K CA 0.867 57.109 56.287 -0.075 0.000 0.938 91 K CB -0.009 32.450 32.500 -0.069 0.000 0.718 91 K HN 0.154 nan 8.250 nan 0.000 0.442 92 R N 0.032 120.480 120.500 -0.087 0.000 2.081 92 R HA -0.022 4.316 4.340 -0.002 0.000 0.235 92 R C 2.215 178.514 176.300 -0.001 0.000 1.131 92 R CA 1.196 57.253 56.100 -0.071 0.000 0.960 92 R CB -0.152 30.064 30.300 -0.140 0.000 0.856 92 R HN 0.129 nan 8.270 nan 0.000 0.436 93 M N -0.016 119.584 119.600 0.000 0.000 2.319 93 M HA -0.041 4.438 4.480 -0.002 0.000 0.265 93 M C 2.013 178.224 176.300 -0.147 0.000 1.068 93 M CA 1.516 56.848 55.300 0.053 0.000 1.118 93 M CB -0.820 31.896 32.600 0.194 0.000 1.395 93 M HN 0.085 nan 8.290 nan 0.000 0.435 94 T N 0.015 114.300 114.554 -0.449 0.000 2.708 94 T HA -0.162 4.187 4.350 -0.002 0.000 0.266 94 T C 1.969 176.505 174.700 -0.273 0.000 1.037 94 T CA 1.620 63.314 62.100 -0.677 0.000 1.146 94 T CB -0.154 68.392 68.868 -0.536 0.000 0.865 94 T HN 0.347 nan 8.240 nan 0.000 0.435 95 R N -0.084 120.330 120.500 -0.143 0.000 2.075 95 R HA -0.027 4.312 4.340 -0.002 0.000 0.232 95 R C 2.186 178.464 176.300 -0.037 0.000 1.126 95 R CA 1.198 57.250 56.100 -0.080 0.000 0.963 95 R CB -0.575 29.691 30.300 -0.057 0.000 0.858 95 R HN 0.384 nan 8.270 nan 0.000 0.435 96 F N 0.680 120.574 119.950 -0.093 0.000 2.091 96 F HA -0.155 4.370 4.527 -0.002 0.000 0.299 96 F C 2.038 177.808 175.800 -0.050 0.000 1.103 96 F CA 2.170 60.140 58.000 -0.050 0.000 1.228 96 F CB -0.717 38.283 39.000 0.001 0.000 0.984 96 F HN 0.170 nan 8.300 nan 0.000 0.477 97 G N -0.129 108.760 108.800 0.147 0.000 2.418 97 G HA2 -0.265 3.694 3.960 -0.002 0.000 0.217 97 G HA3 -0.265 3.694 3.960 -0.002 0.000 0.217 97 G C 1.697 176.556 174.900 -0.069 0.000 1.158 97 G CA 0.939 46.091 45.100 0.086 0.000 0.771 97 G HN 0.347 nan 8.290 nan 0.000 0.545 98 K N 0.189 120.531 120.400 -0.097 0.000 2.026 98 K HA -0.048 4.270 4.320 -0.002 0.000 0.208 98 K C 2.451 178.955 176.600 -0.161 0.000 1.048 98 K CA 1.195 57.416 56.287 -0.110 0.000 0.929 98 K CB -0.070 32.373 32.500 -0.095 0.000 0.713 98 K HN 0.159 nan 8.250 nan 0.000 0.439 99 E N 0.681 120.751 120.200 -0.217 0.000 2.153 99 E HA -0.150 4.199 4.350 -0.002 0.000 0.194 99 E C 2.007 178.393 176.600 -0.357 0.000 0.988 99 E CA 1.095 57.335 56.400 -0.267 0.000 0.811 99 E CB -0.205 29.325 29.700 -0.283 0.000 0.746 99 E HN 0.317 nan 8.360 nan 0.000 0.466 100 A N 1.048 123.579 122.820 -0.481 0.000 1.930 100 A HA -0.123 4.196 4.320 -0.002 0.000 0.217 100 A C 2.504 179.872 177.584 -0.360 0.000 1.175 100 A CA 1.619 53.327 52.037 -0.548 0.000 0.627 100 A CB -0.428 18.149 19.000 -0.705 0.000 0.815 100 A HN 0.171 nan 8.150 nan 0.000 0.443 101 S N -0.101 115.459 115.700 -0.233 0.000 2.368 101 S HA -0.036 4.433 4.470 -0.002 0.000 0.225 101 S C 2.325 176.843 174.600 -0.136 0.000 1.030 101 S CA 1.149 59.261 58.200 -0.147 0.000 0.999 101 S CB -0.459 62.689 63.200 -0.086 0.000 0.844 101 S HN 0.791 nan 8.310 nan 0.000 0.459 102 A N 1.779 124.513 122.820 -0.144 0.000 1.908 102 A HA -0.046 4.273 4.320 -0.002 0.000 0.218 102 A C 2.063 179.571 177.584 -0.127 0.000 1.181 102 A CA 1.379 53.344 52.037 -0.120 0.000 0.627 102 A CB -0.525 18.405 19.000 -0.117 0.000 0.818 102 A HN 0.432 nan 8.150 nan 0.000 0.445 103 M N -1.628 117.870 119.600 -0.170 0.000 2.557 103 M HA 0.078 4.557 4.480 -0.002 0.000 0.259 103 M C 1.344 177.558 176.300 -0.142 0.000 1.086 103 M CA 1.207 56.411 55.300 -0.160 0.000 1.096 103 M CB -0.325 32.155 32.600 -0.199 0.000 1.424 103 M HN 0.775 nan 8.290 nan 0.000 0.488 104 G N 0.655 109.369 108.800 -0.144 0.000 2.141 104 G HA2 -0.142 3.816 3.960 -0.002 0.000 0.164 104 G HA3 -0.142 3.816 3.960 -0.002 0.000 0.164 104 G C -0.069 174.767 174.900 -0.107 0.000 1.009 104 G CA -0.467 44.571 45.100 -0.103 0.000 0.677 104 G HN 0.214 nan 8.290 nan 0.000 0.508 105 M N 0.938 120.427 119.600 -0.184 0.000 2.233 105 M HA 0.436 4.915 4.480 -0.002 0.000 0.350 105 M C 0.528 176.800 176.300 -0.047 0.000 1.176 105 M CA -0.054 55.138 55.300 -0.180 0.000 1.150 105 M CB 0.458 32.710 32.600 -0.580 0.000 1.530 105 M HN 0.165 nan 8.290 nan 0.000 0.459 106 E N 1.306 121.547 120.200 0.068 0.000 2.227 106 E HA 0.203 4.552 4.350 -0.002 0.000 0.268 106 E C -0.467 176.212 176.600 0.132 0.000 0.990 106 E CA -0.304 56.145 56.400 0.083 0.000 0.856 106 E CB 0.843 30.598 29.700 0.091 0.000 1.159 106 E HN 0.567 nan 8.360 nan 0.000 0.401 107 D N 0.079 120.534 120.400 0.091 0.000 2.708 107 D HA -0.145 4.494 4.640 -0.002 0.000 0.236 107 D C -0.337 176.038 176.300 0.125 0.000 1.146 107 D CA 0.490 54.542 54.000 0.087 0.000 0.662 107 D CB -1.550 39.293 40.800 0.071 0.000 1.059 107 D HN 0.061 nan 8.370 nan 0.000 0.428 108 V N 1.146 121.136 119.914 0.126 0.000 2.521 108 V HA 0.093 4.212 4.120 -0.002 0.000 0.286 108 V C 1.096 177.280 176.094 0.150 0.000 1.034 108 V CA 0.297 62.701 62.300 0.174 0.000 1.045 108 V CB 1.060 32.948 31.823 0.108 0.000 0.974 108 V HN 0.062 nan 8.190 nan 0.000 0.480 109 R N 4.314 124.920 120.500 0.176 0.000 2.435 109 R HA 0.275 4.614 4.340 -0.002 0.000 0.308 109 R C -1.118 175.293 176.300 0.185 0.000 0.975 109 R CA -0.703 55.479 56.100 0.136 0.000 0.867 109 R CB 1.773 32.114 30.300 0.068 0.000 1.171 109 R HN 0.743 nan 8.270 nan 0.000 0.470 110 Y N 3.803 124.152 120.300 0.081 0.000 2.365 110 Y HA 0.393 4.941 4.550 -0.002 0.000 0.340 110 Y C -0.417 175.512 175.900 0.049 0.000 1.016 110 Y CA -0.669 57.479 58.100 0.080 0.000 1.196 110 Y CB 0.649 39.157 38.460 0.080 0.000 1.167 110 Y HN 0.505 nan 8.280 nan 0.000 0.509 111 I N 7.862 128.145 120.570 -0.477 0.000 2.337 111 I HA 0.292 4.461 4.170 -0.002 0.000 0.285 111 I C -0.234 175.452 176.117 -0.718 0.000 1.041 111 I CA -0.679 60.327 61.300 -0.490 0.000 1.199 111 I CB 0.719 38.599 38.000 -0.200 0.000 1.370 111 I HN 0.556 nan 8.210 nan 0.000 0.470 112 R N 6.124 126.105 120.500 -0.864 0.000 2.421 112 R HA 0.618 4.957 4.340 -0.002 0.000 0.305 112 R C -0.658 175.525 176.300 -0.195 0.000 1.039 112 R CA 0.345 56.142 56.100 -0.505 0.000 1.003 112 R CB 0.394 30.547 30.300 -0.245 0.000 0.959 112 R HN 0.757 nan 8.270 nan 0.000 0.427 113 A N 3.754 126.518 122.820 -0.093 0.000 2.540 113 A HA 0.326 4.645 4.320 -0.002 0.000 0.291 113 A C -0.016 177.567 177.584 -0.002 0.000 1.083 113 A CA -0.888 51.124 52.037 -0.042 0.000 0.650 113 A CB 0.956 19.924 19.000 -0.053 0.000 1.292 113 A HN 0.640 nan 8.150 nan 0.000 0.435 114 R N -0.178 120.325 120.500 0.005 0.000 2.105 114 R HA -0.074 4.265 4.340 -0.002 0.000 0.239 114 R C 0.296 176.609 176.300 0.022 0.000 1.135 114 R CA 1.296 57.406 56.100 0.016 0.000 0.967 114 R CB -0.435 29.876 30.300 0.019 0.000 0.861 114 R HN 0.574 nan 8.270 nan 0.000 0.442 115 I N 3.944 124.523 120.570 0.014 0.000 2.310 115 I HA 0.215 4.383 4.170 -0.002 0.000 0.287 115 I C -2.157 173.968 176.117 0.014 0.000 1.073 115 I CA -3.393 57.918 61.300 0.018 0.000 1.216 115 I CB 0.544 38.549 38.000 0.009 0.000 1.415 115 I HN -0.138 nan 8.210 nan 0.000 0.480 116 P HA 0.361 nan 4.420 nan 0.000 0.282 116 P C -0.545 176.782 177.300 0.045 0.000 1.249 116 P CA -0.239 62.889 63.100 0.047 0.000 0.806 116 P CB 2.410 34.205 31.700 0.158 0.000 0.984 117 V N 1.487 121.414 119.914 0.023 0.000 2.962 117 V HA 0.657 4.776 4.120 -0.002 0.000 0.313 117 V C -1.239 174.914 176.094 0.098 0.000 1.099 117 V CA -0.910 61.411 62.300 0.035 0.000 0.971 117 V CB 2.323 34.148 31.823 0.003 0.000 1.028 117 V HN 0.237 nan 8.190 nan 0.000 0.430 118 V N 4.701 124.689 119.914 0.122 0.000 2.487 118 V HA 0.550 4.668 4.120 -0.002 0.000 0.298 118 V C -0.209 175.999 176.094 0.190 0.000 1.028 118 V CA -0.357 62.088 62.300 0.241 0.000 0.860 118 V CB 1.422 33.497 31.823 0.420 0.000 0.991 118 V HN 1.047 nan 8.190 nan 0.000 0.427 119 Q N 4.315 124.213 119.800 0.164 0.000 2.306 119 Q HA 0.847 5.186 4.340 -0.002 0.000 0.265 119 Q C -1.142 174.973 176.000 0.190 0.000 1.022 119 Q CA -0.526 55.308 55.803 0.051 0.000 0.853 119 Q CB 2.845 31.579 28.738 -0.006 0.000 1.327 119 Q HN 0.758 nan 8.270 nan 0.000 0.449 120 F N -2.879 117.120 119.950 0.081 0.000 2.770 120 F HA 0.485 5.011 4.527 -0.002 0.000 0.313 120 F C -1.225 174.639 175.800 0.107 0.000 1.154 120 F CA -1.084 56.965 58.000 0.081 0.000 0.923 120 F CB 1.199 40.255 39.000 0.092 0.000 1.301 120 F HN 0.191 nan 8.300 nan 0.000 0.449 121 T N 1.468 116.263 114.554 0.402 0.000 2.749 121 T HA 0.235 4.584 4.350 -0.002 0.000 0.287 121 T C -0.928 174.032 174.700 0.433 0.000 0.970 121 T CA -0.175 62.141 62.100 0.360 0.000 0.980 121 T CB 0.704 69.746 68.868 0.291 0.000 0.924 121 T HN 0.744 nan 8.240 nan 0.000 0.456 122 D N 2.350 122.979 120.400 0.382 0.000 2.487 122 D HA 0.126 4.765 4.640 -0.002 0.000 0.243 122 D C 1.422 177.817 176.300 0.158 0.000 1.154 122 D CA 0.203 54.398 54.000 0.325 0.000 0.876 122 D CB 0.623 41.553 40.800 0.217 0.000 1.161 122 D HN 0.611 nan 8.370 nan 0.000 0.478 123 G N 2.323 111.176 108.800 0.089 0.000 2.848 123 G HA2 -0.038 3.921 3.960 -0.002 0.000 0.208 123 G HA3 -0.038 3.921 3.960 -0.002 0.000 0.208 123 G C 1.150 176.063 174.900 0.022 0.000 1.152 123 G CA 0.334 45.457 45.100 0.039 0.000 0.789 123 G HN 0.437 nan 8.290 nan 0.000 0.531 124 V N 0.511 120.440 119.914 0.024 0.000 2.599 124 V HA -0.003 4.116 4.120 -0.002 0.000 0.237 124 V C 2.914 179.015 176.094 0.012 0.000 1.081 124 V CA 2.071 64.375 62.300 0.007 0.000 1.107 124 V CB -0.057 31.761 31.823 -0.009 0.000 0.808 124 V HN 0.480 nan 8.190 nan 0.000 0.486 125 T N -2.706 111.858 114.554 0.017 0.000 3.037 125 T HA 0.287 4.636 4.350 -0.002 0.000 0.251 125 T C 1.632 176.344 174.700 0.020 0.000 1.079 125 T CA 1.108 63.213 62.100 0.009 0.000 1.067 125 T CB 0.720 69.581 68.868 -0.011 0.000 0.948 125 T HN 1.004 nan 8.240 nan 0.000 0.496 126 G N 1.619 110.442 108.800 0.038 0.000 2.184 126 G HA2 -0.244 3.714 3.960 -0.002 0.000 0.264 126 G HA3 -0.244 3.714 3.960 -0.002 0.000 0.264 126 G C 0.132 175.008 174.900 -0.039 0.000 0.975 126 G CA 0.169 45.289 45.100 0.034 0.000 0.642 126 G HN 0.673 nan 8.290 nan 0.000 0.536 127 I N 2.419 122.968 120.570 -0.035 0.000 2.710 127 I HA 0.101 4.270 4.170 -0.002 0.000 0.286 127 I C 0.829 176.910 176.117 -0.059 0.000 1.181 127 I CA -0.469 60.777 61.300 -0.090 0.000 1.430 127 I CB 0.360 38.343 38.000 -0.029 0.000 1.367 127 I HN 0.099 nan 8.210 nan 0.000 0.577 128 H N 5.298 124.366 119.070 -0.003 0.000 2.767 128 H HA 0.226 4.781 4.556 -0.002 0.000 0.316 128 H C -0.435 174.783 175.328 -0.184 0.000 1.059 128 H CA -0.704 55.296 56.048 -0.079 0.000 1.461 128 H CB 0.662 30.396 29.762 -0.047 0.000 1.475 128 H HN 0.521 nan 8.280 nan 0.000 0.531 129 C N 2.825 121.957 119.300 -0.280 0.000 2.493 129 C HA 0.348 4.807 4.460 -0.002 0.000 0.326 129 C C 0.456 175.164 174.990 -0.469 0.000 1.200 129 C CA -0.651 58.063 59.018 -0.507 0.000 1.739 129 C CB 1.264 28.387 27.740 -1.028 0.000 2.300 129 C HN 0.782 nan 8.230 nan 0.000 0.500 130 D N 0.919 121.134 120.400 -0.308 0.000 2.620 130 D HA 0.565 5.203 4.640 -0.002 0.000 0.252 130 D C -1.095 175.122 176.300 -0.137 0.000 1.207 130 D CA -0.023 53.862 54.000 -0.192 0.000 0.884 130 D CB 1.417 42.131 40.800 -0.144 0.000 1.262 130 D HN 0.298 nan 8.370 nan 0.000 0.552 131 V N 2.892 122.756 119.914 -0.084 0.000 2.417 131 V HA 0.684 4.803 4.120 -0.002 0.000 0.291 131 V C 0.040 176.088 176.094 -0.076 0.000 1.024 131 V CA -0.549 61.698 62.300 -0.088 0.000 0.861 131 V CB 1.332 33.041 31.823 -0.190 0.000 0.985 131 V HN 0.673 nan 8.190 nan 0.000 0.436 132 S N 4.446 120.123 115.700 -0.038 0.000 2.632 132 S HA 0.766 5.234 4.470 -0.002 0.000 0.289 132 S C -0.803 173.758 174.600 -0.066 0.000 1.115 132 S CA -0.871 57.312 58.200 -0.029 0.000 0.889 132 S CB 1.763 64.975 63.200 0.021 0.000 1.116 132 S HN 0.419 nan 8.310 nan 0.000 0.486 133 I N 1.888 122.432 120.570 -0.043 0.000 2.416 133 I HA 0.457 4.625 4.170 -0.002 0.000 0.288 133 I C 1.257 177.288 176.117 -0.145 0.000 1.051 133 I CA 0.452 61.714 61.300 -0.064 0.000 1.375 133 I CB 0.514 38.578 38.000 0.106 0.000 1.407 133 I HN 1.166 nan 8.210 nan 0.000 0.516 134 G N 4.862 113.411 108.800 -0.418 0.000 2.366 134 G HA2 -0.323 3.635 3.960 -0.002 0.000 0.299 134 G HA3 -0.323 3.635 3.960 -0.002 0.000 0.299 134 G C 0.399 175.165 174.900 -0.223 0.000 1.020 134 G CA -0.114 44.666 45.100 -0.532 0.000 1.026 134 G HN 0.750 nan 8.290 nan 0.000 0.512 135 N N 0.555 119.082 118.700 -0.288 0.000 2.892 135 N HA 0.100 4.839 4.740 -0.002 0.000 0.300 135 N C 1.859 177.080 175.510 -0.481 0.000 1.211 135 N CA -0.413 52.400 53.050 -0.395 0.000 1.158 135 N CB -0.103 38.048 38.487 -0.561 0.000 1.455 135 N HN 0.334 nan 8.380 nan 0.000 0.524 136 I N 0.291 120.673 120.570 -0.313 0.000 2.252 136 I HA -0.138 4.031 4.170 -0.002 0.000 0.245 136 I C 2.353 178.294 176.117 -0.294 0.000 1.102 136 I CA 0.848 61.989 61.300 -0.264 0.000 1.385 136 I CB -1.491 36.401 38.000 -0.181 0.000 1.064 136 I HN 0.351 nan 8.210 nan 0.000 0.414 137 G N 1.025 109.640 108.800 -0.309 0.000 2.446 137 G HA2 -0.216 3.742 3.960 -0.002 0.000 0.217 137 G HA3 -0.216 3.742 3.960 -0.002 0.000 0.217 137 G C 1.768 176.436 174.900 -0.387 0.000 1.168 137 G CA 0.994 45.910 45.100 -0.307 0.000 0.771 137 G HN 0.472 nan 8.290 nan 0.000 0.551 138 G N 0.373 108.835 108.800 -0.563 0.000 2.446 138 G HA2 -0.187 3.772 3.960 -0.002 0.000 0.217 138 G HA3 -0.187 3.772 3.960 -0.002 0.000 0.217 138 G C 1.807 176.400 174.900 -0.512 0.000 1.168 138 G CA 1.351 46.013 45.100 -0.730 0.000 0.771 138 G HN 0.339 nan 8.290 nan 0.000 0.551 139 V N 0.712 120.282 119.914 -0.575 0.000 2.295 139 V HA -0.136 3.983 4.120 -0.002 0.000 0.246 139 V C 2.874 178.923 176.094 -0.076 0.000 1.049 139 V CA 2.103 64.285 62.300 -0.196 0.000 1.024 139 V CB -0.334 31.384 31.823 -0.176 0.000 0.648 139 V HN 0.284 nan 8.190 nan 0.000 0.447 140 E N 1.127 121.257 120.200 -0.117 0.000 2.072 140 E HA -0.180 4.169 4.350 -0.002 0.000 0.191 140 E C 2.047 178.659 176.600 0.019 0.000 0.985 140 E CA 1.617 57.992 56.400 -0.042 0.000 0.801 140 E CB -0.692 28.976 29.700 -0.053 0.000 0.750 140 E HN 0.872 nan 8.360 nan 0.000 0.452 141 N N 0.313 118.994 118.700 -0.032 0.000 2.270 141 N HA -0.064 4.674 4.740 -0.002 0.000 0.181 141 N C 1.629 177.279 175.510 0.235 0.000 1.016 141 N CA 1.349 54.458 53.050 0.097 0.000 0.870 141 N CB -0.590 37.751 38.487 -0.243 0.000 0.979 141 N HN -0.133 nan 8.380 nan 0.000 0.431 142 S N 0.470 116.260 115.700 0.149 0.000 2.382 142 S HA -0.028 4.441 4.470 -0.002 0.000 0.228 142 S C 1.619 176.307 174.600 0.146 0.000 1.027 142 S CA 0.928 59.245 58.200 0.194 0.000 0.991 142 S CB -0.163 63.164 63.200 0.212 0.000 0.823 142 S HN 0.441 nan 8.310 nan 0.000 0.469 143 K N 0.755 121.219 120.400 0.107 0.000 2.097 143 K HA 0.082 4.401 4.320 -0.002 0.000 0.205 143 K C 1.938 178.573 176.600 0.059 0.000 1.050 143 K CA 0.975 57.304 56.287 0.071 0.000 0.938 143 K CB -0.262 32.269 32.500 0.053 0.000 0.718 143 K HN 0.317 nan 8.250 nan 0.000 0.442 144 I N 1.230 121.851 120.570 0.085 0.000 2.226 144 I HA -0.291 3.877 4.170 -0.002 0.000 0.245 144 I C 2.167 178.288 176.117 0.007 0.000 1.100 144 I CA 1.183 62.487 61.300 0.008 0.000 1.374 144 I CB -0.221 37.779 38.000 -0.000 0.000 1.057 144 I HN 0.123 nan 8.210 nan 0.000 0.413 145 L N -0.175 121.130 121.223 0.136 0.000 2.046 145 L HA -0.302 4.037 4.340 -0.002 0.000 0.208 145 L C 2.877 179.759 176.870 0.021 0.000 1.077 145 L CA 1.253 56.199 54.840 0.176 0.000 0.747 145 L CB -0.682 41.587 42.059 0.350 0.000 0.896 145 L HN 0.508 nan 8.230 nan 0.000 0.432 146 C N 0.266 119.560 119.300 -0.010 0.000 2.413 146 C HA -0.219 4.240 4.460 -0.002 0.000 0.276 146 C C 3.129 178.080 174.990 -0.065 0.000 1.236 146 C CA 1.003 59.972 59.018 -0.082 0.000 1.735 146 C CB -0.766 26.961 27.740 -0.022 0.000 2.031 146 C HN 0.578 nan 8.230 nan 0.000 0.474 147 A N 0.035 122.840 122.820 -0.025 0.000 1.933 147 A HA -0.083 4.236 4.320 -0.002 0.000 0.218 147 A C 2.092 179.659 177.584 -0.029 0.000 1.175 147 A CA 1.975 54.006 52.037 -0.011 0.000 0.628 147 A CB -0.678 18.321 19.000 -0.001 0.000 0.814 147 A HN 0.699 nan 8.150 nan 0.000 0.444 148 I N -1.237 119.296 120.570 -0.062 0.000 2.163 148 I HA -0.241 3.928 4.170 -0.002 0.000 0.240 148 I C 2.714 178.685 176.117 -0.243 0.000 1.081 148 I CA 1.612 62.820 61.300 -0.154 0.000 1.353 148 I CB -0.309 37.632 38.000 -0.098 0.000 1.054 148 I HN 0.339 nan 8.210 nan 0.000 0.407 149 R N 0.612 121.034 120.500 -0.130 0.000 2.105 149 R HA -0.257 4.082 4.340 -0.002 0.000 0.239 149 R C 2.282 178.643 176.300 0.100 0.000 1.135 149 R CA 1.680 57.747 56.100 -0.056 0.000 0.967 149 R CB -0.119 29.918 30.300 -0.439 0.000 0.861 149 R HN 0.304 nan 8.270 nan 0.000 0.442 150 Q N -0.286 119.543 119.800 0.050 0.000 2.234 150 Q HA -0.108 4.230 4.340 -0.002 0.000 0.206 150 Q C 1.932 178.061 176.000 0.215 0.000 0.980 150 Q CA 1.382 57.257 55.803 0.121 0.000 0.869 150 Q CB 0.061 28.842 28.738 0.072 0.000 0.912 150 Q HN 0.179 nan 8.270 nan 0.000 0.436 151 V N -0.456 119.595 119.914 0.228 0.000 2.282 151 V HA -0.212 3.907 4.120 -0.002 0.000 0.249 151 V C 0.958 177.405 176.094 0.588 0.000 1.057 151 V CA 1.778 64.301 62.300 0.372 0.000 1.032 151 V CB -0.297 31.751 31.823 0.374 0.000 0.645 151 V HN 0.446 nan 8.190 nan 0.000 0.447 152 F N -0.620 119.672 119.950 0.570 0.000 3.483 152 F HA 0.313 4.839 4.527 -0.002 0.000 0.402 152 F C -2.473 173.621 175.800 0.490 0.000 1.202 152 F CA -1.660 56.635 58.000 0.491 0.000 1.337 152 F CB 1.622 40.869 39.000 0.412 0.000 2.157 152 F HN 0.054 nan 8.300 nan 0.000 0.723 153 P HA -0.172 nan 4.420 nan 0.000 0.215 153 P C 0.946 178.495 177.300 0.415 0.000 1.157 153 P CA 1.560 64.945 63.100 0.475 0.000 0.874 153 P CB 0.301 32.211 31.700 0.349 0.000 0.790 154 D N -1.956 118.707 120.400 0.439 0.000 2.178 154 D HA -0.126 4.513 4.640 -0.002 0.000 0.202 154 D C 1.683 177.872 176.300 -0.186 0.000 0.974 154 D CA 0.756 54.893 54.000 0.228 0.000 0.841 154 D CB -0.745 40.281 40.800 0.377 0.000 0.953 154 D HN 0.121 nan 8.370 nan 0.000 0.478 155 F N 0.998 120.535 119.950 -0.688 0.000 2.039 155 F HA -0.229 4.297 4.527 -0.001 0.000 0.294 155 F C 2.062 177.615 175.800 -0.412 0.000 1.130 155 F CA 1.359 58.877 58.000 -0.803 0.000 1.189 155 F CB -0.848 37.346 39.000 -1.343 0.000 0.983 155 F HN -0.117 nan 8.300 nan 0.000 0.471 156 Y N 0.736 120.841 120.300 -0.325 0.000 2.181 156 Y HA -0.047 4.502 4.550 -0.002 0.000 0.288 156 Y C 2.818 178.758 175.900 0.066 0.000 1.146 156 Y CA 1.308 59.298 58.100 -0.182 0.000 1.164 156 Y CB -1.423 37.148 38.460 0.185 0.000 0.982 156 Y HN 0.192 nan 8.280 nan 0.000 0.515 157 G N -0.293 108.693 108.800 0.310 0.000 2.459 157 G HA2 -0.275 3.684 3.960 -0.002 0.000 0.217 157 G HA3 -0.275 3.684 3.960 -0.002 0.000 0.217 157 G C 1.938 176.768 174.900 -0.117 0.000 1.183 157 G CA 1.292 46.589 45.100 0.328 0.000 0.776 157 G HN 0.488 nan 8.290 nan 0.000 0.552 158 A N -0.243 122.148 122.820 -0.715 0.000 1.898 158 A HA 0.022 4.341 4.320 -0.002 0.000 0.216 158 A C 2.221 179.669 177.584 -0.227 0.000 1.181 158 A CA 1.729 53.255 52.037 -0.852 0.000 0.620 158 A CB -0.700 17.783 19.000 -0.861 0.000 0.819 158 A HN 0.486 nan 8.150 nan 0.000 0.442 159 Y N 0.810 120.878 120.300 -0.387 0.000 2.097 159 Y HA -0.227 4.322 4.550 -0.002 0.000 0.282 159 Y C 2.033 177.747 175.900 -0.309 0.000 1.152 159 Y CA 1.814 59.703 58.100 -0.351 0.000 1.136 159 Y CB -0.222 37.914 38.460 -0.541 0.000 0.975 159 Y HN 0.230 nan 8.280 nan 0.000 0.498 160 I N 0.287 120.641 120.570 -0.361 0.000 2.226 160 I HA -0.292 3.877 4.170 -0.002 0.000 0.245 160 I C 2.450 178.388 176.117 -0.299 0.000 1.100 160 I CA 2.110 63.080 61.300 -0.549 0.000 1.374 160 I CB -1.750 35.694 38.000 -0.927 0.000 1.057 160 I HN 0.427 nan 8.210 nan 0.000 0.413 161 H N 1.296 120.290 119.070 -0.127 0.000 2.319 161 H HA -0.135 4.420 4.556 -0.002 0.000 0.299 161 H C 2.194 177.557 175.328 0.060 0.000 1.092 161 H CA 1.832 57.911 56.048 0.052 0.000 1.302 161 H CB -0.264 29.650 29.762 0.253 0.000 1.373 161 H HN 0.228 nan 8.280 nan 0.000 0.497 162 L N -0.635 120.514 121.223 -0.123 0.000 2.109 162 L HA -0.117 4.222 4.340 -0.002 0.000 0.207 162 L C 2.600 179.485 176.870 0.026 0.000 1.086 162 L CA 0.807 55.631 54.840 -0.027 0.000 0.760 162 L CB -0.287 41.854 42.059 0.138 0.000 0.910 162 L HN 0.210 nan 8.230 nan 0.000 0.437 163 V N 0.192 119.954 119.914 -0.253 0.000 2.287 163 V HA -0.341 3.778 4.120 -0.002 0.000 0.248 163 V C 2.475 178.545 176.094 -0.039 0.000 1.053 163 V CA 1.953 64.075 62.300 -0.298 0.000 1.027 163 V CB -0.512 30.807 31.823 -0.840 0.000 0.646 163 V HN 0.429 nan 8.190 nan 0.000 0.447 164 K N 0.053 120.368 120.400 -0.140 0.000 2.025 164 K HA -0.066 4.252 4.320 -0.002 0.000 0.207 164 K C 2.338 178.910 176.600 -0.046 0.000 1.049 164 K CA 1.383 57.616 56.287 -0.089 0.000 0.933 164 K CB -0.485 31.962 32.500 -0.088 0.000 0.714 164 K HN 0.459 nan 8.250 nan 0.000 0.438 165 A N 1.044 123.826 122.820 -0.062 0.000 1.883 165 A HA -0.219 4.099 4.320 -0.002 0.000 0.217 165 A C 1.986 179.683 177.584 0.189 0.000 1.186 165 A CA 1.647 53.701 52.037 0.028 0.000 0.624 165 A CB -1.059 17.873 19.000 -0.114 0.000 0.822 165 A HN 0.635 nan 8.150 nan 0.000 0.444 166 W N 0.758 122.115 121.300 0.095 0.000 2.333 166 W HA -0.094 4.565 4.660 -0.002 0.000 0.316 166 W C 2.170 178.584 176.519 -0.175 0.000 1.215 166 W CA 2.242 59.460 57.345 -0.211 0.000 1.278 166 W CB -0.806 28.368 29.460 -0.476 0.000 1.154 166 W HN 0.246 nan 8.180 nan 0.000 0.486 167 G N 0.665 109.210 108.800 -0.424 0.000 2.469 167 G HA2 -0.336 3.623 3.960 -0.002 0.000 0.219 167 G HA3 -0.336 3.623 3.960 -0.002 0.000 0.219 167 G C 1.534 176.148 174.900 -0.476 0.000 1.150 167 G CA 1.434 46.122 45.100 -0.687 0.000 0.763 167 G HN 0.369 nan 8.290 nan 0.000 0.561 168 K N 0.450 120.697 120.400 -0.255 0.000 2.062 168 K HA 0.166 4.484 4.320 -0.002 0.000 0.205 168 K C 2.966 179.464 176.600 -0.171 0.000 1.051 168 K CA 0.830 57.020 56.287 -0.162 0.000 0.941 168 K CB -0.181 32.278 32.500 -0.068 0.000 0.719 168 K HN 0.263 nan 8.250 nan 0.000 0.440 169 A N 1.492 124.207 122.820 -0.176 0.000 1.933 169 A HA -0.115 4.204 4.320 -0.002 0.000 0.218 169 A C 1.772 179.241 177.584 -0.191 0.000 1.175 169 A CA 1.253 53.215 52.037 -0.125 0.000 0.628 169 A CB -0.117 18.852 19.000 -0.051 0.000 0.814 169 A HN 0.086 nan 8.150 nan 0.000 0.444 170 R N -0.284 119.993 120.500 -0.373 0.000 2.359 170 R HA 0.120 4.459 4.340 -0.002 0.000 0.231 170 R C -0.247 175.940 176.300 -0.187 0.000 0.913 170 R CA 0.479 56.362 56.100 -0.361 0.000 1.075 170 R CB -0.554 29.334 30.300 -0.686 0.000 1.087 170 R HN 0.716 nan 8.270 nan 0.000 0.515 171 E N -0.601 119.485 120.200 -0.190 0.000 3.065 171 E HA -0.192 4.157 4.350 -0.002 0.000 0.277 171 E C 0.804 177.349 176.600 -0.091 0.000 1.008 171 E CA 0.759 57.083 56.400 -0.126 0.000 0.864 171 E CB -1.984 27.621 29.700 -0.159 0.000 1.439 171 E HN 0.074 nan 8.360 nan 0.000 0.445 172 V N 0.158 119.938 119.914 -0.223 0.000 2.427 172 V HA -0.123 3.996 4.120 -0.002 0.000 0.248 172 V C 1.415 177.461 176.094 -0.081 0.000 1.051 172 V CA 1.623 63.799 62.300 -0.206 0.000 1.048 172 V CB -0.126 31.387 31.823 -0.518 0.000 0.666 172 V HN 0.247 nan 8.190 nan 0.000 0.456 173 I N 1.260 121.743 120.570 -0.145 0.000 2.310 173 I HA 0.538 4.707 4.170 -0.002 0.000 0.287 173 I C -0.027 176.046 176.117 -0.072 0.000 1.073 173 I CA 0.022 61.289 61.300 -0.054 0.000 1.216 173 I CB 0.704 38.666 38.000 -0.064 0.000 1.415 173 I HN 0.156 nan 8.210 nan 0.000 0.480 174 A N 7.249 130.032 122.820 -0.061 0.000 3.124 174 A HA 0.480 4.799 4.320 -0.002 0.000 0.295 174 A C -2.304 175.242 177.584 -0.064 0.000 1.199 174 A CA -0.795 51.198 52.037 -0.073 0.000 0.845 174 A CB 0.350 19.284 19.000 -0.111 0.000 1.381 174 A HN 0.366 nan 8.150 nan 0.000 0.537 175 P HA -0.220 nan 4.420 nan 0.000 0.218 175 P C 1.362 178.638 177.300 -0.040 0.000 1.148 175 P CA 1.810 64.895 63.100 -0.024 0.000 0.822 175 P CB 0.294 31.994 31.700 -0.001 0.000 0.784 176 E N -0.047 120.125 120.200 -0.045 0.000 2.418 176 E HA -0.110 4.239 4.350 -0.002 0.000 0.197 176 E C 1.415 177.977 176.600 -0.064 0.000 1.026 176 E CA 0.603 56.974 56.400 -0.049 0.000 0.862 176 E CB -0.266 29.406 29.700 -0.046 0.000 0.799 176 E HN 0.152 nan 8.360 nan 0.000 0.518 177 R N 0.251 120.702 120.500 -0.082 0.000 2.427 177 R HA 0.202 4.541 4.340 -0.002 0.000 0.262 177 R C -0.009 176.224 176.300 -0.112 0.000 0.943 177 R CA 0.528 56.565 56.100 -0.104 0.000 1.081 177 R CB 0.510 30.727 30.300 -0.138 0.000 1.166 177 R HN 0.060 nan 8.270 nan 0.000 0.534 178 S N 0.154 115.798 115.700 -0.093 0.000 3.490 178 S HA -0.180 4.289 4.470 -0.002 0.000 0.301 178 S C 0.749 175.259 174.600 -0.150 0.000 1.233 178 S CA 1.423 59.566 58.200 -0.096 0.000 0.914 178 S CB -1.505 61.647 63.200 -0.079 0.000 1.047 178 S HN 0.747 nan 8.310 nan 0.000 0.602 179 T N -1.469 112.979 114.554 -0.176 0.000 2.946 179 T HA 0.769 5.117 4.350 -0.002 0.000 0.295 179 T C 0.348 174.902 174.700 -0.244 0.000 1.143 179 T CA -0.807 61.112 62.100 -0.301 0.000 0.944 179 T CB 0.174 68.886 68.868 -0.260 0.000 1.800 179 T HN -0.001 nan 8.240 nan 0.000 0.590 180 F N 2.645 122.529 119.950 -0.109 0.000 2.406 180 F HA 0.391 4.917 4.527 -0.002 0.000 0.327 180 F C 1.162 176.923 175.800 -0.066 0.000 1.153 180 F CA -0.917 57.020 58.000 -0.104 0.000 1.218 180 F CB 0.108 39.021 39.000 -0.144 0.000 1.215 180 F HN 0.731 nan 8.300 nan 0.000 0.570 181 N N -1.036 117.784 118.700 0.200 0.000 2.458 181 N HA 0.226 4.965 4.740 -0.002 0.000 0.271 181 N C 0.325 175.894 175.510 0.098 0.000 1.210 181 N CA -0.481 52.642 53.050 0.121 0.000 0.978 181 N CB 0.507 39.066 38.487 0.120 0.000 1.206 181 N HN 0.384 nan 8.380 nan 0.000 0.536 182 S N -0.865 114.883 115.700 0.079 0.000 2.382 182 S HA -0.098 4.370 4.470 -0.002 0.000 0.228 182 S C 1.176 175.804 174.600 0.046 0.000 1.027 182 S CA 0.633 58.858 58.200 0.043 0.000 0.991 182 S CB -0.718 62.512 63.200 0.050 0.000 0.823 182 S HN 0.554 nan 8.310 nan 0.000 0.469 183 F N 2.627 122.571 119.950 -0.010 0.000 2.171 183 F HA -0.135 4.390 4.527 -0.002 0.000 0.300 183 F C 2.320 178.099 175.800 -0.035 0.000 1.090 183 F CA 1.523 59.522 58.000 -0.001 0.000 1.293 183 F CB -0.886 38.124 39.000 0.016 0.000 1.013 183 F HN 0.095 nan 8.300 nan 0.000 0.486 184 T N -0.144 114.352 114.554 -0.097 0.000 2.777 184 T HA -0.112 4.237 4.350 -0.002 0.000 0.266 184 T C 2.138 176.590 174.700 -0.414 0.000 1.040 184 T CA 1.558 63.512 62.100 -0.242 0.000 1.141 184 T CB -0.508 68.313 68.868 -0.079 0.000 0.868 184 T HN 0.135 nan 8.240 nan 0.000 0.444 185 V N 1.504 121.208 119.914 -0.349 0.000 2.591 185 V HA -0.121 3.998 4.120 -0.002 0.000 0.249 185 V C 2.743 178.668 176.094 -0.283 0.000 1.053 185 V CA 1.613 63.711 62.300 -0.336 0.000 1.068 185 V CB -1.097 30.613 31.823 -0.190 0.000 0.689 185 V HN 0.498 nan 8.190 nan 0.000 0.462 186 T N -0.023 114.353 114.554 -0.297 0.000 2.652 186 T HA -0.236 4.112 4.350 -0.002 0.000 0.267 186 T C 1.997 176.517 174.700 -0.300 0.000 1.039 186 T CA 2.335 64.239 62.100 -0.327 0.000 1.153 186 T CB -0.435 68.265 68.868 -0.280 0.000 0.863 186 T HN 0.516 nan 8.240 nan 0.000 0.428 187 T N 2.128 116.452 114.554 -0.384 0.000 2.746 187 T HA -0.032 4.316 4.350 -0.002 0.000 0.267 187 T C 2.080 176.690 174.700 -0.150 0.000 1.039 187 T CA 1.214 63.149 62.100 -0.274 0.000 1.142 187 T CB -0.387 68.252 68.868 -0.381 0.000 0.866 187 T HN 0.318 nan 8.240 nan 0.000 0.444 188 M N 0.954 120.435 119.600 -0.199 0.000 2.065 188 M HA -0.106 4.373 4.480 -0.002 0.000 0.259 188 M C 2.813 179.206 176.300 0.155 0.000 1.069 188 M CA 1.834 57.061 55.300 -0.123 0.000 1.110 188 M CB -0.498 31.801 32.600 -0.502 0.000 1.328 188 M HN 0.304 nan 8.290 nan 0.000 0.405 189 A N 0.271 123.158 122.820 0.112 0.000 1.933 189 A HA -0.122 4.197 4.320 -0.002 0.000 0.218 189 A C 2.093 179.800 177.584 0.205 0.000 1.175 189 A CA 1.428 53.547 52.037 0.137 0.000 0.628 189 A CB -0.957 17.754 19.000 -0.482 0.000 0.814 189 A HN 0.480 nan 8.150 nan 0.000 0.444 190 L N -1.386 119.872 121.223 0.059 0.000 2.156 190 L HA -0.107 4.232 4.340 -0.002 0.000 0.208 190 L C 2.737 179.605 176.870 -0.003 0.000 1.095 190 L CA 1.300 56.167 54.840 0.045 0.000 0.770 190 L CB -0.398 41.658 42.059 -0.006 0.000 0.914 190 L HN 0.530 nan 8.230 nan 0.000 0.439 191 M N -0.319 119.271 119.600 -0.018 0.000 2.159 191 M HA -0.172 4.306 4.480 -0.002 0.000 0.263 191 M C 2.155 178.318 176.300 -0.227 0.000 1.063 191 M CA 1.492 56.736 55.300 -0.095 0.000 1.110 191 M CB 0.068 32.619 32.600 -0.082 0.000 1.374 191 M HN 0.052 nan 8.290 nan 0.000 0.411 192 V N 1.020 120.774 119.914 -0.267 0.000 2.332 192 V HA -0.306 3.813 4.120 -0.002 0.000 0.248 192 V C 2.350 178.337 176.094 -0.178 0.000 1.055 192 V CA 1.657 63.718 62.300 -0.398 0.000 1.038 192 V CB -0.818 30.878 31.823 -0.213 0.000 0.651 192 V HN 0.531 nan 8.190 nan 0.000 0.450 193 L N -0.605 120.560 121.223 -0.097 0.000 2.017 193 L HA -0.234 4.105 4.340 -0.002 0.000 0.208 193 L C 2.768 179.607 176.870 -0.052 0.000 1.073 193 L CA 1.715 56.510 54.840 -0.075 0.000 0.745 193 L CB -0.727 41.297 42.059 -0.059 0.000 0.894 193 L HN 0.384 nan 8.230 nan 0.000 0.432 194 Q N -0.172 119.572 119.800 -0.094 0.000 2.096 194 Q HA -0.250 4.089 4.340 -0.002 0.000 0.208 194 Q C 2.093 178.045 176.000 -0.079 0.000 0.993 194 Q CA 1.602 57.332 55.803 -0.120 0.000 0.862 194 Q CB -0.182 28.470 28.738 -0.144 0.000 0.915 194 Q HN 0.460 nan 8.270 nan 0.000 0.416 195 E N 0.416 120.562 120.200 -0.089 0.000 2.204 195 E HA -0.131 4.218 4.350 -0.002 0.000 0.195 195 E C 1.839 178.445 176.600 0.011 0.000 0.990 195 E CA 0.810 57.188 56.400 -0.036 0.000 0.821 195 E CB 0.023 29.696 29.700 -0.044 0.000 0.750 195 E HN 0.427 nan 8.360 nan 0.000 0.477 196 L N -0.630 120.602 121.223 0.015 0.000 2.558 196 L HA 0.134 4.473 4.340 -0.002 0.000 0.225 196 L C 1.344 178.258 176.870 0.074 0.000 1.128 196 L CA 0.413 55.297 54.840 0.073 0.000 0.868 196 L CB 0.033 42.160 42.059 0.113 0.000 1.006 196 L HN 0.181 nan 8.230 nan 0.000 0.454 197 G N 0.409 109.242 108.800 0.056 0.000 2.136 197 G HA2 -0.276 3.683 3.960 -0.002 0.000 0.242 197 G HA3 -0.276 3.683 3.960 -0.002 0.000 0.242 197 G C 0.542 175.549 174.900 0.178 0.000 0.989 197 G CA 0.126 45.281 45.100 0.091 0.000 0.682 197 G HN 0.324 nan 8.290 nan 0.000 0.522 198 L N -1.001 120.310 121.223 0.147 0.000 2.700 198 L HA 0.628 4.967 4.340 -0.002 0.000 0.234 198 L C 0.297 177.323 176.870 0.259 0.000 1.156 198 L CA -0.111 54.862 54.840 0.221 0.000 0.946 198 L CB 0.456 42.590 42.059 0.125 0.000 1.216 198 L HN 0.231 nan 8.230 nan 0.000 0.493 199 L N 0.040 121.212 121.223 -0.086 0.000 2.591 199 L HA 0.542 4.881 4.340 -0.002 0.000 0.257 199 L C -2.684 173.713 176.870 -0.788 0.000 0.935 199 L CA -1.327 53.110 54.840 -0.673 0.000 0.873 199 L CB 2.307 44.181 42.059 -0.309 0.000 1.397 199 L HN -0.272 nan 8.230 nan 0.000 0.414 200 P HA 0.223 nan 4.420 nan 0.000 0.274 200 P C -0.853 175.977 177.300 -0.783 0.000 1.231 200 P CA -0.192 62.475 63.100 -0.722 0.000 0.790 200 P CB 1.041 32.343 31.700 -0.662 0.000 0.951 201 V N 2.894 122.509 119.914 -0.498 0.000 2.530 201 V HA 0.083 4.202 4.120 -0.002 0.000 0.282 201 V C 0.551 176.377 176.094 -0.446 0.000 1.048 201 V CA 0.011 62.063 62.300 -0.414 0.000 0.997 201 V CB -0.507 31.195 31.823 -0.201 0.000 0.987 201 V HN 0.331 nan 8.190 nan 0.000 0.477 202 F N 3.230 123.128 119.950 -0.087 0.000 2.669 202 F HA 0.147 4.673 4.527 -0.002 0.000 0.353 202 F C 1.806 177.613 175.800 0.011 0.000 1.192 202 F CA -0.216 57.750 58.000 -0.058 0.000 1.317 202 F CB -0.223 38.712 39.000 -0.109 0.000 1.652 202 F HN 0.607 nan 8.300 nan 0.000 0.608 203 S N -1.217 114.549 115.700 0.109 0.000 2.603 203 S HA -0.027 4.442 4.470 -0.002 0.000 0.220 203 S C 1.094 175.782 174.600 0.146 0.000 0.967 203 S CA 0.009 58.282 58.200 0.121 0.000 0.920 203 S CB -0.131 63.100 63.200 0.052 0.000 0.773 203 S HN 0.261 nan 8.310 nan 0.000 0.529 204 K N 3.151 123.640 120.400 0.148 0.000 2.961 204 K HA 0.386 4.705 4.320 -0.002 0.000 0.187 204 K C -2.990 173.700 176.600 0.149 0.000 1.110 204 K CA -2.669 53.699 56.287 0.135 0.000 0.968 204 K CB 0.474 33.036 32.500 0.104 0.000 1.287 204 K HN 0.154 nan 8.250 nan 0.000 0.578 205 P HA 0.041 nan 4.420 nan 0.000 0.267 205 P C -0.066 177.324 177.300 0.150 0.000 1.205 205 P CA 0.085 63.286 63.100 0.169 0.000 0.765 205 P CB 1.126 32.956 31.700 0.217 0.000 0.828 206 T N -1.018 113.613 114.554 0.128 0.000 3.182 206 T HA 0.313 4.662 4.350 -0.002 0.000 0.277 206 T C 0.890 175.654 174.700 0.106 0.000 1.013 206 T CA -0.413 61.750 62.100 0.105 0.000 0.900 206 T CB -0.372 68.546 68.868 0.083 0.000 1.098 206 T HN 0.413 nan 8.240 nan 0.000 0.543 207 G N 0.794 109.681 108.800 0.145 0.000 2.554 207 G HA2 0.233 4.191 3.960 -0.002 0.000 0.238 207 G HA3 0.233 4.191 3.960 -0.002 0.000 0.238 207 G C 0.599 175.572 174.900 0.121 0.000 1.259 207 G CA -0.446 44.756 45.100 0.169 0.000 0.843 207 G HN 0.425 nan 8.290 nan 0.000 0.582 208 E N 0.434 120.664 120.200 0.050 0.000 2.219 208 E HA -0.147 4.202 4.350 -0.002 0.000 0.198 208 E C 0.793 177.059 176.600 -0.557 0.000 0.998 208 E CA 1.184 57.417 56.400 -0.278 0.000 0.818 208 E CB -0.093 29.367 29.700 -0.399 0.000 0.741 208 E HN 0.553 nan 8.360 nan 0.000 0.477 209 F N -1.449 118.627 119.950 0.211 0.000 2.668 209 F HA 0.362 4.888 4.527 -0.002 0.000 0.301 209 F C 1.235 177.267 175.800 0.386 0.000 1.106 209 F CA 0.179 58.332 58.000 0.256 0.000 1.289 209 F CB 1.246 40.409 39.000 0.271 0.000 1.006 209 F HN 0.054 nan 8.300 nan 0.000 0.535 210 G N 0.418 109.440 108.800 0.370 0.000 2.159 210 G HA2 -0.263 3.696 3.960 -0.002 0.000 0.256 210 G HA3 -0.263 3.696 3.960 -0.002 0.000 0.256 210 G C 0.266 175.450 174.900 0.473 0.000 0.977 210 G CA 0.337 45.652 45.100 0.358 0.000 0.652 210 G HN 0.401 nan 8.290 nan 0.000 0.531 211 E N 0.396 120.860 120.200 0.439 0.000 2.314 211 E HA 0.585 4.933 4.350 -0.002 0.000 0.262 211 E C 0.001 176.701 176.600 0.166 0.000 1.093 211 E CA -1.065 55.474 56.400 0.232 0.000 0.908 211 E CB 1.391 31.181 29.700 0.150 0.000 1.091 211 E HN 0.475 nan 8.360 nan 0.000 0.425 212 L N 1.828 123.105 121.223 0.090 0.000 2.331 212 L HA 0.228 4.567 4.340 -0.002 0.000 0.278 212 L C 0.138 177.060 176.870 0.087 0.000 1.106 212 L CA 0.224 55.122 54.840 0.096 0.000 0.824 212 L CB 1.031 43.133 42.059 0.070 0.000 1.142 212 L HN 0.782 nan 8.230 nan 0.000 0.443 213 T N 1.105 115.703 114.554 0.072 0.000 2.944 213 T HA 0.382 4.730 4.350 -0.002 0.000 0.284 213 T C 1.214 175.931 174.700 0.028 0.000 1.010 213 T CA -0.549 61.590 62.100 0.065 0.000 1.025 213 T CB 1.269 70.184 68.868 0.078 0.000 1.079 213 T HN 0.300 nan 8.240 nan 0.000 0.516 214 V N 1.503 121.436 119.914 0.032 0.000 2.343 214 V HA -0.110 4.009 4.120 -0.002 0.000 0.247 214 V C 3.111 179.216 176.094 0.018 0.000 1.051 214 V CA 2.433 64.743 62.300 0.016 0.000 1.036 214 V CB -1.537 30.303 31.823 0.028 0.000 0.654 214 V HN 1.073 nan 8.190 nan 0.000 0.451 215 A N -0.395 122.447 122.820 0.036 0.000 1.933 215 A HA -0.236 4.083 4.320 -0.002 0.000 0.218 215 A C 1.979 179.595 177.584 0.053 0.000 1.175 215 A CA 1.852 53.916 52.037 0.044 0.000 0.628 215 A CB -0.585 18.445 19.000 0.049 0.000 0.814 215 A HN 0.539 nan 8.150 nan 0.000 0.444 216 D N 0.315 120.748 120.400 0.055 0.000 2.106 216 D HA -0.135 4.504 4.640 -0.002 0.000 0.191 216 D C 2.275 178.632 176.300 0.096 0.000 0.997 216 D CA 1.820 55.866 54.000 0.077 0.000 0.834 216 D CB -0.490 40.355 40.800 0.075 0.000 0.956 216 D HN 0.421 nan 8.370 nan 0.000 0.448 217 A N 0.899 123.727 122.820 0.014 0.000 1.873 217 A HA -0.185 4.134 4.320 -0.002 0.000 0.215 217 A C 2.106 179.756 177.584 0.111 0.000 1.186 217 A CA 1.522 53.556 52.037 -0.004 0.000 0.616 217 A CB -0.597 18.212 19.000 -0.318 0.000 0.823 217 A HN 0.197 nan 8.150 nan 0.000 0.442 218 E N -0.937 119.297 120.200 0.056 0.000 2.110 218 E HA -0.163 4.186 4.350 -0.002 0.000 0.193 218 E C 2.070 178.721 176.600 0.084 0.000 0.988 218 E CA 1.121 57.560 56.400 0.065 0.000 0.804 218 E CB -0.189 29.539 29.700 0.046 0.000 0.745 218 E HN 0.514 nan 8.360 nan 0.000 0.458 219 M N 0.075 119.727 119.600 0.087 0.000 2.156 219 M HA -0.117 4.362 4.480 -0.002 0.000 0.264 219 M C 2.309 178.667 176.300 0.097 0.000 1.067 219 M CA 0.863 56.213 55.300 0.084 0.000 1.131 219 M CB -0.240 32.406 32.600 0.077 0.000 1.368 219 M HN 0.183 nan 8.290 nan 0.000 0.416 220 L N 0.370 121.667 121.223 0.124 0.000 2.109 220 L HA -0.099 4.240 4.340 -0.002 0.000 0.207 220 L C 2.057 178.996 176.870 0.114 0.000 1.086 220 L CA 1.519 56.424 54.840 0.108 0.000 0.760 220 L CB -0.516 41.609 42.059 0.109 0.000 0.910 220 L HN 0.202 nan 8.230 nan 0.000 0.437 221 L N -1.250 120.053 121.223 0.134 0.000 2.109 221 L HA -0.174 4.165 4.340 -0.002 0.000 0.207 221 L C 2.554 179.520 176.870 0.161 0.000 1.086 221 L CA 1.128 56.051 54.840 0.138 0.000 0.760 221 L CB -0.566 41.562 42.059 0.115 0.000 0.910 221 L HN 0.391 nan 8.230 nan 0.000 0.437 222 Q N 0.426 120.298 119.800 0.120 0.000 2.133 222 Q HA -0.317 4.022 4.340 -0.002 0.000 0.208 222 Q C 1.987 178.047 176.000 0.101 0.000 0.991 222 Q CA 2.306 58.168 55.803 0.098 0.000 0.867 222 Q CB 0.070 28.853 28.738 0.074 0.000 0.911 222 Q HN 0.415 nan 8.270 nan 0.000 0.417 223 E N -0.772 119.495 120.200 0.111 0.000 2.385 223 E HA -0.003 4.346 4.350 -0.002 0.000 0.194 223 E C -0.258 176.410 176.600 0.113 0.000 1.013 223 E CA -0.233 56.222 56.400 0.091 0.000 0.866 223 E CB 0.046 29.791 29.700 0.075 0.000 0.832 223 E HN 0.261 nan 8.360 nan 0.000 0.500 224 F N 2.014 121.969 119.950 0.008 0.000 2.529 224 F HA 0.206 4.732 4.527 -0.001 0.000 0.365 224 F C -0.282 175.524 175.800 0.010 0.000 1.102 224 F CA -0.111 57.886 58.000 -0.003 0.000 1.271 224 F CB 0.526 39.519 39.000 -0.011 0.000 1.120 224 F HN -0.294 nan 8.300 nan 0.000 0.579 225 K N 7.721 127.575 120.400 -0.910 0.000 2.292 225 K HA 0.394 4.713 4.320 -0.002 0.000 0.257 225 K C -0.728 175.222 176.600 -1.083 0.000 0.940 225 K CA -0.693 55.163 56.287 -0.717 0.000 0.811 225 K CB 2.183 34.465 32.500 -0.364 0.000 1.120 225 K HN 0.662 nan 8.250 nan 0.000 0.428 226 L N 3.039 123.895 121.223 -0.612 0.000 2.466 226 L HA 0.266 4.604 4.340 -0.002 0.000 0.257 226 L C -1.855 174.837 176.870 -0.298 0.000 1.189 226 L CA -1.845 52.710 54.840 -0.476 0.000 0.813 226 L CB 0.047 41.867 42.059 -0.400 0.000 1.118 226 L HN 0.291 nan 8.230 nan 0.000 0.471 227 P HA 0.002 nan 4.420 nan 0.000 0.266 227 P C -2.105 175.228 177.300 0.054 0.000 1.193 227 P CA -0.752 62.327 63.100 -0.036 0.000 0.770 227 P CB 0.006 31.750 31.700 0.073 0.000 0.836 228 P HA -0.175 nan 4.420 nan 0.000 0.217 228 P C 1.425 178.753 177.300 0.046 0.000 1.148 228 P CA 0.797 63.908 63.100 0.018 0.000 0.828 228 P CB -0.232 31.463 31.700 -0.009 0.000 0.783 229 I N -1.798 118.795 120.570 0.039 0.000 2.315 229 I HA -0.281 3.887 4.170 -0.002 0.000 0.251 229 I C 1.856 177.943 176.117 -0.050 0.000 1.125 229 I CA 1.583 62.865 61.300 -0.029 0.000 1.392 229 I CB -0.574 37.364 38.000 -0.102 0.000 1.065 229 I HN -0.071 nan 8.210 nan 0.000 0.424 230 Y N 0.475 120.737 120.300 -0.064 0.000 2.403 230 Y HA -0.245 4.304 4.550 -0.002 0.000 0.291 230 Y C 2.078 178.006 175.900 0.048 0.000 1.143 230 Y CA 1.286 59.373 58.100 -0.020 0.000 1.257 230 Y CB -0.447 37.993 38.460 -0.033 0.000 0.984 230 Y HN 0.236 nan 8.280 nan 0.000 0.550 231 D N -1.021 119.480 120.400 0.169 0.000 2.310 231 D HA -0.121 4.518 4.640 -0.002 0.000 0.212 231 D C 1.812 178.210 176.300 0.163 0.000 0.965 231 D CA 1.413 55.512 54.000 0.165 0.000 0.879 231 D CB -0.239 40.599 40.800 0.063 0.000 0.921 231 D HN 0.324 nan 8.370 nan 0.000 0.510 232 S N -0.742 115.006 115.700 0.080 0.000 2.572 232 S HA 0.104 4.573 4.470 -0.002 0.000 0.228 232 S C 1.007 175.630 174.600 0.037 0.000 0.963 232 S CA -0.318 57.911 58.200 0.048 0.000 0.939 232 S CB 0.171 63.370 63.200 -0.001 0.000 0.804 232 S HN -0.042 nan 8.310 nan 0.000 0.480 233 L N 1.292 122.539 121.223 0.041 0.000 2.728 233 L HA 0.409 4.748 4.340 -0.002 0.000 0.238 233 L C 1.468 178.409 176.870 0.118 0.000 1.143 233 L CA 0.336 55.189 54.840 0.021 0.000 0.937 233 L CB -0.737 41.278 42.059 -0.073 0.000 1.225 233 L HN 0.440 nan 8.230 nan 0.000 0.507 234 H N -0.985 118.180 119.070 0.159 0.000 2.551 234 H HA 0.187 4.742 4.556 -0.003 0.000 0.266 234 H C 0.231 175.637 175.328 0.130 0.000 0.964 234 H CA 0.729 56.870 56.048 0.154 0.000 1.180 234 H CB 1.040 30.767 29.762 -0.058 0.000 1.408 234 H HN 0.322 nan 8.280 nan 0.000 0.563 235 D N 0.048 120.559 120.400 0.185 0.000 2.527 235 D HA 0.039 4.678 4.640 -0.002 0.000 0.224 235 D C -0.265 176.087 176.300 0.085 0.000 1.217 235 D CA 0.211 54.283 54.000 0.121 0.000 0.819 235 D CB 1.417 42.269 40.800 0.087 0.000 1.061 235 D HN 0.150 nan 8.370 nan 0.000 0.515 236 D N 1.006 121.457 120.400 0.084 0.000 2.479 236 D HA 0.078 4.717 4.640 -0.002 0.000 0.246 236 D C 0.165 176.498 176.300 0.054 0.000 1.336 236 D CA -0.298 53.734 54.000 0.054 0.000 0.967 236 D CB 1.605 42.424 40.800 0.032 0.000 1.275 236 D HN -0.340 nan 8.370 nan 0.000 0.577 237 D N 2.008 122.442 120.400 0.057 0.000 2.312 237 D HA -0.066 4.573 4.640 -0.002 0.000 0.211 237 D C 1.430 177.753 176.300 0.038 0.000 0.964 237 D CA 0.691 54.727 54.000 0.060 0.000 0.877 237 D CB 0.567 41.410 40.800 0.072 0.000 0.924 237 D HN 0.598 nan 8.370 nan 0.000 0.515 238 E N 0.409 120.623 120.200 0.023 0.000 2.072 238 E HA -0.108 4.241 4.350 -0.002 0.000 0.190 238 E C 1.890 178.493 176.600 0.005 0.000 0.982 238 E CA 0.733 57.139 56.400 0.011 0.000 0.803 238 E CB 0.149 29.850 29.700 0.002 0.000 0.755 238 E HN 0.232 nan 8.360 nan 0.000 0.453 239 K N 0.591 120.989 120.400 -0.004 0.000 2.025 239 K HA -0.121 4.198 4.320 -0.002 0.000 0.207 239 K C 2.216 178.787 176.600 -0.048 0.000 1.049 239 K CA 0.714 56.982 56.287 -0.031 0.000 0.933 239 K CB -0.159 32.317 32.500 -0.041 0.000 0.714 239 K HN -0.001 nan 8.250 nan 0.000 0.438 240 L N 1.018 122.225 121.223 -0.027 0.000 2.046 240 L HA -0.038 4.300 4.340 -0.002 0.000 0.208 240 L C 2.108 178.988 176.870 0.017 0.000 1.077 240 L CA 1.948 56.762 54.840 -0.043 0.000 0.747 240 L CB -0.965 41.092 42.059 -0.003 0.000 0.896 240 L HN 0.211 nan 8.230 nan 0.000 0.432 241 G N -1.225 107.607 108.800 0.053 0.000 2.450 241 G HA2 -0.261 3.698 3.960 -0.002 0.000 0.220 241 G HA3 -0.261 3.698 3.960 -0.002 0.000 0.220 241 G C 1.448 176.453 174.900 0.176 0.000 1.130 241 G CA 0.842 46.008 45.100 0.110 0.000 0.760 241 G HN 0.543 nan 8.290 nan 0.000 0.557 242 E N 0.314 120.582 120.200 0.113 0.000 2.077 242 E HA -0.028 4.321 4.350 -0.002 0.000 0.193 242 E C 2.931 179.657 176.600 0.210 0.000 0.989 242 E CA 0.765 57.260 56.400 0.158 0.000 0.800 242 E CB -0.144 29.590 29.700 0.057 0.000 0.746 242 E HN 0.425 nan 8.360 nan 0.000 0.452 243 A N 0.739 123.607 122.820 0.081 0.000 1.898 243 A HA -0.123 4.196 4.320 -0.002 0.000 0.216 243 A C 2.453 180.232 177.584 0.326 0.000 1.181 243 A CA 1.054 53.140 52.037 0.082 0.000 0.620 243 A CB -0.512 18.334 19.000 -0.256 0.000 0.819 243 A HN 0.116 nan 8.150 nan 0.000 0.442 244 V N -1.259 118.842 119.914 0.313 0.000 2.427 244 V HA -0.201 3.918 4.120 -0.002 0.000 0.248 244 V C 2.255 178.553 176.094 0.339 0.000 1.051 244 V CA 1.906 64.387 62.300 0.302 0.000 1.048 244 V CB -0.957 30.977 31.823 0.184 0.000 0.666 244 V HN 0.611 nan 8.190 nan 0.000 0.456 245 F N 0.523 120.616 119.950 0.238 0.000 2.134 245 F HA -0.197 4.329 4.527 -0.002 0.000 0.299 245 F C 2.095 178.039 175.800 0.241 0.000 1.097 245 F CA 1.635 59.788 58.000 0.256 0.000 1.264 245 F CB -0.463 38.687 39.000 0.251 0.000 1.001 245 F HN 0.205 nan 8.300 nan 0.000 0.479 246 F N 0.261 120.274 119.950 0.105 0.000 2.102 246 F HA -0.229 4.297 4.527 -0.001 0.000 0.298 246 F C 2.358 178.139 175.800 -0.031 0.000 1.105 246 F CA 1.885 59.886 58.000 0.001 0.000 1.239 246 F CB -1.002 38.048 39.000 0.083 0.000 0.991 246 F HN 0.034 nan 8.300 nan 0.000 0.474 247 C N 0.671 120.083 119.300 0.185 0.000 2.425 247 C HA -0.123 4.335 4.460 -0.002 0.000 0.277 247 C C 2.802 177.873 174.990 0.135 0.000 1.280 247 C CA 0.908 59.972 59.018 0.077 0.000 1.744 247 C CB -1.424 26.291 27.740 -0.042 0.000 1.989 247 C HN 0.531 nan 8.230 nan 0.000 0.491 248 L N 0.233 121.529 121.223 0.123 0.000 2.056 248 L HA -0.210 4.129 4.340 -0.002 0.000 0.207 248 L C 2.828 179.645 176.870 -0.089 0.000 1.078 248 L CA 1.470 56.353 54.840 0.072 0.000 0.749 248 L CB -0.793 41.270 42.059 0.007 0.000 0.901 248 L HN 0.451 nan 8.230 nan 0.000 0.433 249 Q N -0.375 119.212 119.800 -0.355 0.000 2.045 249 Q HA -0.228 4.110 4.340 -0.002 0.000 0.206 249 Q C 2.418 178.255 176.000 -0.272 0.000 0.991 249 Q CA 1.434 56.996 55.803 -0.401 0.000 0.851 249 Q CB -0.167 28.243 28.738 -0.546 0.000 0.911 249 Q HN 0.387 nan 8.270 nan 0.000 0.418 250 R N 0.033 120.350 120.500 -0.306 0.000 2.081 250 R HA -0.118 4.220 4.340 -0.002 0.000 0.235 250 R C 2.093 178.375 176.300 -0.031 0.000 1.131 250 R CA 1.021 56.990 56.100 -0.218 0.000 0.960 250 R CB -0.911 29.218 30.300 -0.285 0.000 0.856 250 R HN 0.307 nan 8.270 nan 0.000 0.436 251 F N 1.638 121.547 119.950 -0.068 0.000 2.069 251 F HA -0.223 4.303 4.527 -0.002 0.000 0.298 251 F C 2.273 178.121 175.800 0.079 0.000 1.113 251 F CA 1.653 59.675 58.000 0.036 0.000 1.214 251 F CB -0.490 38.575 39.000 0.107 0.000 0.978 251 F HN 0.038 nan 8.300 nan 0.000 0.474 252 A N -0.015 122.744 122.820 -0.102 0.000 1.877 252 A HA -0.256 4.063 4.320 -0.002 0.000 0.216 252 A C 2.301 179.807 177.584 -0.130 0.000 1.186 252 A CA 1.864 53.804 52.037 -0.161 0.000 0.620 252 A CB -1.169 17.719 19.000 -0.186 0.000 0.822 252 A HN 0.628 nan 8.150 nan 0.000 0.443 253 E N -1.757 118.358 120.200 -0.142 0.000 2.072 253 E HA -0.232 4.117 4.350 -0.002 0.000 0.191 253 E C 1.839 178.331 176.600 -0.181 0.000 0.985 253 E CA 1.256 57.572 56.400 -0.140 0.000 0.801 253 E CB -0.320 29.294 29.700 -0.143 0.000 0.750 253 E HN 0.699 nan 8.360 nan 0.000 0.452 254 Y N -0.190 119.894 120.300 -0.360 0.000 2.081 254 Y HA -0.306 4.242 4.550 -0.002 0.000 0.280 254 Y C 1.715 177.223 175.900 -0.654 0.000 1.163 254 Y CA 2.263 60.049 58.100 -0.523 0.000 1.135 254 Y CB -0.209 37.837 38.460 -0.690 0.000 0.970 254 Y HN 0.147 nan 8.280 nan 0.000 0.498 255 Y N -1.202 118.895 120.300 -0.338 0.000 2.544 255 Y HA 0.144 4.692 4.550 -0.002 0.000 0.286 255 Y C 2.224 177.833 175.900 -0.485 0.000 1.141 255 Y CA 0.389 58.129 58.100 -0.599 0.000 1.299 255 Y CB -0.662 36.960 38.460 -1.395 0.000 1.030 255 Y HN 0.199 nan 8.280 nan 0.000 0.543 256 A N 0.092 122.805 122.820 -0.178 0.000 2.015 256 A HA -0.115 4.204 4.320 -0.002 0.000 0.219 256 A C 1.940 179.508 177.584 -0.027 0.000 1.163 256 A CA 1.448 53.484 52.037 -0.003 0.000 0.646 256 A CB -0.217 18.800 19.000 0.028 0.000 0.806 256 A HN 0.378 nan 8.150 nan 0.000 0.448 257 K N -2.558 117.773 120.400 -0.114 0.000 2.380 257 K HA 0.160 4.479 4.320 -0.002 0.000 0.198 257 K C -0.285 176.203 176.600 -0.186 0.000 1.070 257 K CA -0.399 55.803 56.287 -0.142 0.000 1.040 257 K CB 0.285 32.671 32.500 -0.190 0.000 0.903 257 K HN 0.403 nan 8.250 nan 0.000 0.549 258 Y N 2.870 122.944 120.300 -0.377 0.000 2.620 258 Y HA -0.072 4.477 4.550 -0.002 0.000 0.330 258 Y C 0.008 175.688 175.900 -0.367 0.000 1.186 258 Y CA -0.563 57.226 58.100 -0.519 0.000 1.467 258 Y CB 0.295 38.353 38.460 -0.669 0.000 1.262 258 Y HN -0.023 nan 8.280 nan 0.000 0.550 259 D N 5.425 125.293 120.400 -0.887 0.000 2.402 259 D HA 0.050 4.688 4.640 -0.002 0.000 0.235 259 D C -0.032 175.841 176.300 -0.713 0.000 1.226 259 D CA 0.199 53.840 54.000 -0.598 0.000 0.918 259 D CB -0.257 40.275 40.800 -0.447 0.000 1.043 259 D HN 0.497 nan 8.370 nan 0.000 0.506 260 F N 1.283 121.102 119.950 -0.218 0.000 2.710 260 F HA -0.042 4.483 4.527 -0.002 0.000 0.298 260 F C 2.606 178.326 175.800 -0.133 0.000 1.137 260 F CA 0.389 58.345 58.000 -0.073 0.000 1.444 260 F CB -0.096 38.931 39.000 0.044 0.000 1.111 260 F HN 0.393 nan 8.300 nan 0.000 0.580 261 S N -0.302 115.388 115.700 -0.016 0.000 2.402 261 S HA -0.083 4.385 4.470 -0.002 0.000 0.229 261 S C 2.002 176.530 174.600 -0.121 0.000 1.021 261 S CA 0.984 59.154 58.200 -0.049 0.000 0.974 261 S CB -0.356 62.813 63.200 -0.051 0.000 0.800 261 S HN 0.214 nan 8.310 nan 0.000 0.484 262 A N 1.169 123.854 122.820 -0.225 0.000 1.984 262 A HA 0.653 4.971 4.320 -0.002 0.000 0.203 262 A C 1.304 178.575 177.584 -0.522 0.000 1.292 262 A CA 0.439 52.213 52.037 -0.439 0.000 0.782 262 A CB -0.696 18.134 19.000 -0.283 0.000 0.924 262 A HN 0.647 nan 8.150 nan 0.000 0.475 263 G N -0.247 108.357 108.800 -0.328 0.000 2.412 263 G HA2 0.484 4.442 3.960 -0.002 0.000 0.318 263 G HA3 0.484 4.442 3.960 -0.002 0.000 0.318 263 G C -0.009 174.965 174.900 0.124 0.000 1.146 263 G CA 0.438 45.446 45.100 -0.152 0.000 0.882 263 G HN 0.553 nan 8.290 nan 0.000 0.501 264 T N -2.497 112.192 114.554 0.223 0.000 2.938 264 T HA 0.651 5.000 4.350 -0.002 0.000 0.285 264 T C -0.551 174.324 174.700 0.292 0.000 1.028 264 T CA -0.739 61.518 62.100 0.262 0.000 1.005 264 T CB 1.696 70.607 68.868 0.072 0.000 1.157 264 T HN 0.391 nan 8.240 nan 0.000 0.550 265 V N 1.829 121.880 119.914 0.229 0.000 2.370 265 V HA 0.716 4.835 4.120 -0.002 0.000 0.283 265 V C 0.056 176.221 176.094 0.118 0.000 1.023 265 V CA -0.466 61.919 62.300 0.141 0.000 0.857 265 V CB 0.867 32.768 31.823 0.129 0.000 0.985 265 V HN 1.133 nan 8.190 nan 0.000 0.443 266 S N 4.202 119.983 115.700 0.136 0.000 2.536 266 S HA 0.572 5.041 4.470 -0.002 0.000 0.271 266 S C 0.102 174.799 174.600 0.162 0.000 1.134 266 S CA -0.682 57.627 58.200 0.182 0.000 0.897 266 S CB 1.758 65.107 63.200 0.249 0.000 1.094 266 S HN 0.541 nan 8.310 nan 0.000 0.473 267 L N 4.038 125.375 121.223 0.190 0.000 2.529 267 L HA 0.288 4.626 4.340 -0.002 0.000 0.223 267 L C 1.475 178.479 176.870 0.223 0.000 1.113 267 L CA 0.396 55.330 54.840 0.156 0.000 0.861 267 L CB -0.265 41.828 42.059 0.057 0.000 1.012 267 L HN 0.678 nan 8.230 nan 0.000 0.461 268 I N -1.269 119.451 120.570 0.249 0.000 2.494 268 I HA -0.115 4.053 4.170 -0.002 0.000 0.250 268 I C 0.730 176.999 176.117 0.253 0.000 1.112 268 I CA 0.766 62.229 61.300 0.273 0.000 1.438 268 I CB 0.309 38.500 38.000 0.319 0.000 1.111 268 I HN 0.187 nan 8.210 nan 0.000 0.431 269 H N 0.811 119.984 119.070 0.172 0.000 2.852 269 H HA 0.302 4.857 4.556 -0.002 0.000 0.274 269 H C -2.662 172.747 175.328 0.134 0.000 1.321 269 H CA -1.817 54.317 56.048 0.143 0.000 1.582 269 H CB 1.018 30.878 29.762 0.163 0.000 1.699 269 H HN -0.147 nan 8.280 nan 0.000 0.546 270 P HA 0.030 nan 4.420 nan 0.000 0.265 270 P C -0.165 177.273 177.300 0.229 0.000 1.193 270 P CA 0.373 63.549 63.100 0.126 0.000 0.765 270 P CB 0.501 32.216 31.700 0.026 0.000 0.823 271 R N -0.876 119.788 120.500 0.272 0.000 3.989 271 R HA -0.215 4.124 4.340 -0.002 0.000 0.377 271 R C 0.588 177.065 176.300 0.295 0.000 1.158 271 R CA 0.486 56.784 56.100 0.330 0.000 1.035 271 R CB -1.539 28.933 30.300 0.287 0.000 1.557 271 R HN 0.549 nan 8.270 nan 0.000 0.551 272 R N 2.145 122.848 120.500 0.338 0.000 2.538 272 R HA -0.020 4.319 4.340 -0.002 0.000 0.282 272 R C 0.264 176.686 176.300 0.204 0.000 1.009 272 R CA 0.113 56.356 56.100 0.239 0.000 1.063 272 R CB 0.378 30.784 30.300 0.177 0.000 0.945 272 R HN 0.098 nan 8.270 nan 0.000 0.414 273 H N 4.272 123.399 119.070 0.095 0.000 2.972 273 H HA -0.047 4.507 4.556 -0.002 0.000 0.343 273 H C 0.893 176.301 175.328 0.134 0.000 1.054 273 H CA 1.022 57.122 56.048 0.087 0.000 1.412 273 H CB 0.711 30.502 29.762 0.049 0.000 1.385 273 H HN 0.657 nan 8.280 nan 0.000 0.600 274 R N 1.158 121.665 120.500 0.011 0.000 2.134 274 R HA -0.187 4.151 4.340 -0.002 0.000 0.248 274 R C 2.200 178.704 176.300 0.340 0.000 1.143 274 R CA 2.510 58.723 56.100 0.189 0.000 0.957 274 R CB -0.460 29.884 30.300 0.075 0.000 0.867 274 R HN 0.737 nan 8.270 nan 0.000 0.441 275 T N -1.848 112.994 114.554 0.480 0.000 2.951 275 T HA -0.017 4.332 4.350 -0.002 0.000 0.268 275 T C 1.950 176.744 174.700 0.157 0.000 1.073 275 T CA 1.034 63.291 62.100 0.262 0.000 1.134 275 T CB -0.177 68.788 68.868 0.161 0.000 0.884 275 T HN 0.004 nan 8.240 nan 0.000 0.479 276 V N 0.379 120.404 119.914 0.185 0.000 2.488 276 V HA -0.005 4.113 4.120 -0.002 0.000 0.246 276 V C 2.204 178.360 176.094 0.104 0.000 1.046 276 V CA 1.162 63.516 62.300 0.091 0.000 1.053 276 V CB -0.958 30.899 31.823 0.057 0.000 0.679 276 V HN 0.544 nan 8.190 nan 0.000 0.458 277 Y N 1.981 122.324 120.300 0.072 0.000 2.165 277 Y HA -0.303 4.245 4.550 -0.002 0.000 0.286 277 Y C 2.528 178.452 175.900 0.041 0.000 1.155 277 Y CA 2.334 60.476 58.100 0.070 0.000 1.164 277 Y CB -0.266 38.269 38.460 0.125 0.000 0.978 277 Y HN 0.349 nan 8.280 nan 0.000 0.513 278 E N 0.752 120.924 120.200 -0.046 0.000 2.049 278 E HA -0.265 4.084 4.350 -0.002 0.000 0.198 278 E C 2.439 178.950 176.600 -0.148 0.000 1.007 278 E CA 1.843 58.169 56.400 -0.124 0.000 0.809 278 E CB -0.503 29.210 29.700 0.022 0.000 0.749 278 E HN 0.350 nan 8.360 nan 0.000 0.450 279 R N 0.291 120.741 120.500 -0.084 0.000 2.083 279 R HA -0.104 4.235 4.340 -0.002 0.000 0.237 279 R C 2.268 178.491 176.300 -0.128 0.000 1.137 279 R CA 1.695 57.747 56.100 -0.079 0.000 0.951 279 R CB -0.832 29.440 30.300 -0.045 0.000 0.851 279 R HN 0.277 nan 8.270 nan 0.000 0.434 280 V N 0.751 120.558 119.914 -0.179 0.000 2.332 280 V HA -0.233 3.886 4.120 -0.002 0.000 0.248 280 V C 2.640 178.522 176.094 -0.355 0.000 1.055 280 V CA 1.722 63.854 62.300 -0.280 0.000 1.038 280 V CB -0.424 31.196 31.823 -0.339 0.000 0.651 280 V HN 0.133 nan 8.190 nan 0.000 0.450 281 V N -0.334 119.337 119.914 -0.404 0.000 2.295 281 V HA -0.282 3.836 4.120 -0.002 0.000 0.246 281 V C 2.591 178.620 176.094 -0.109 0.000 1.049 281 V CA 2.243 64.360 62.300 -0.305 0.000 1.024 281 V CB -0.710 30.843 31.823 -0.449 0.000 0.648 281 V HN 0.475 nan 8.190 nan 0.000 0.447 282 R N -0.424 120.008 120.500 -0.113 0.000 2.083 282 R HA -0.205 4.134 4.340 -0.002 0.000 0.237 282 R C 2.503 178.787 176.300 -0.028 0.000 1.137 282 R CA 1.796 57.863 56.100 -0.055 0.000 0.951 282 R CB -0.423 29.846 30.300 -0.052 0.000 0.851 282 R HN 0.286 nan 8.270 nan 0.000 0.434 283 R N 0.209 120.687 120.500 -0.037 0.000 2.083 283 R HA -0.182 4.156 4.340 -0.002 0.000 0.237 283 R C 2.032 178.358 176.300 0.043 0.000 1.137 283 R CA 2.046 58.142 56.100 -0.007 0.000 0.951 283 R CB -0.797 29.491 30.300 -0.021 0.000 0.851 283 R HN 0.367 nan 8.270 nan 0.000 0.434 284 H N -0.192 118.845 119.070 -0.055 0.000 2.319 284 H HA -0.041 4.513 4.556 -0.002 0.000 0.299 284 H C 1.774 177.149 175.328 0.080 0.000 1.092 284 H CA 2.342 58.414 56.048 0.041 0.000 1.302 284 H CB -0.229 29.535 29.762 0.004 0.000 1.373 284 H HN 0.221 nan 8.280 nan 0.000 0.497 285 L N 0.093 121.329 121.223 0.022 0.000 2.131 285 L HA -0.145 4.194 4.340 -0.002 0.000 0.210 285 L C 2.328 179.176 176.870 -0.037 0.000 1.092 285 L CA 1.505 56.325 54.840 -0.033 0.000 0.759 285 L CB -0.354 41.703 42.059 -0.005 0.000 0.903 285 L HN 0.472 nan 8.230 nan 0.000 0.435 286 E N 0.232 120.425 120.200 -0.012 0.000 2.047 286 E HA -0.201 4.147 4.350 -0.002 0.000 0.191 286 E C 2.333 178.941 176.600 0.015 0.000 0.987 286 E CA 1.017 57.418 56.400 0.000 0.000 0.799 286 E CB -0.155 29.547 29.700 0.003 0.000 0.752 286 E HN 0.443 nan 8.360 nan 0.000 0.449 287 L N 0.484 121.730 121.223 0.038 0.000 2.046 287 L HA -0.195 4.144 4.340 -0.002 0.000 0.208 287 L C 2.541 179.523 176.870 0.187 0.000 1.077 287 L CA 0.522 55.438 54.840 0.128 0.000 0.747 287 L CB -0.327 41.858 42.059 0.210 0.000 0.896 287 L HN 0.156 nan 8.230 nan 0.000 0.432 288 L N 0.157 121.389 121.223 0.016 0.000 2.046 288 L HA -0.085 4.254 4.340 -0.002 0.000 0.208 288 L C 2.411 179.261 176.870 -0.033 0.000 1.077 288 L CA 2.048 56.832 54.840 -0.093 0.000 0.747 288 L CB -1.043 40.890 42.059 -0.210 0.000 0.896 288 L HN 0.163 nan 8.230 nan 0.000 0.432 289 G N -2.090 106.697 108.800 -0.021 0.000 2.418 289 G HA2 -0.226 3.733 3.960 -0.002 0.000 0.217 289 G HA3 -0.226 3.733 3.960 -0.002 0.000 0.217 289 G C 1.623 176.572 174.900 0.083 0.000 1.158 289 G CA 0.868 45.987 45.100 0.033 0.000 0.771 289 G HN 0.449 nan 8.290 nan 0.000 0.545 290 S N 0.267 115.980 115.700 0.022 0.000 2.356 290 S HA -0.100 4.368 4.470 -0.002 0.000 0.223 290 S C 2.351 176.905 174.600 -0.076 0.000 1.032 290 S CA 1.452 59.639 58.200 -0.020 0.000 1.005 290 S CB -0.183 63.004 63.200 -0.021 0.000 0.867 290 S HN 0.363 nan 8.310 nan 0.000 0.449 291 R N 1.977 122.402 120.500 -0.124 0.000 2.075 291 R HA 0.065 4.404 4.340 -0.002 0.000 0.232 291 R C 2.084 178.154 176.300 -0.382 0.000 1.126 291 R CA 1.646 57.536 56.100 -0.350 0.000 0.963 291 R CB -0.478 29.471 30.300 -0.585 0.000 0.858 291 R HN 0.351 nan 8.270 nan 0.000 0.435 292 K N 0.201 120.492 120.400 -0.183 0.000 2.001 292 K HA -0.243 4.076 4.320 -0.002 0.000 0.214 292 K C 2.221 178.851 176.600 0.050 0.000 1.050 292 K CA 2.046 58.366 56.287 0.055 0.000 0.934 292 K CB -0.283 32.254 32.500 0.063 0.000 0.718 292 K HN 0.156 nan 8.250 nan 0.000 0.443 293 R N 0.931 121.447 120.500 0.026 0.000 2.091 293 R HA -0.168 4.171 4.340 -0.002 0.000 0.238 293 R C 2.526 178.783 176.300 -0.073 0.000 1.136 293 R CA 1.675 57.634 56.100 -0.234 0.000 0.959 293 R CB -0.458 29.543 30.300 -0.499 0.000 0.856 293 R HN 0.391 nan 8.270 nan 0.000 0.437 294 L N 1.021 122.201 121.223 -0.072 0.000 2.013 294 L HA -0.213 4.125 4.340 -0.002 0.000 0.212 294 L C 2.075 178.963 176.870 0.029 0.000 1.073 294 L CA 1.770 56.581 54.840 -0.048 0.000 0.753 294 L CB -0.292 41.708 42.059 -0.100 0.000 0.890 294 L HN 0.274 nan 8.230 nan 0.000 0.432 295 E N -0.501 119.730 120.200 0.050 0.000 2.110 295 E HA -0.239 4.110 4.350 -0.002 0.000 0.193 295 E C 1.911 178.717 176.600 0.344 0.000 0.988 295 E CA 1.453 57.957 56.400 0.172 0.000 0.804 295 E CB -0.428 29.392 29.700 0.200 0.000 0.745 295 E HN 0.631 nan 8.360 nan 0.000 0.458 296 W N 2.045 123.403 121.300 0.097 0.000 2.338 296 W HA -0.133 4.526 4.660 -0.002 0.000 0.304 296 W C 2.254 178.841 176.519 0.113 0.000 1.212 296 W CA 0.788 58.209 57.345 0.128 0.000 1.264 296 W CB -0.589 28.955 29.460 0.140 0.000 1.142 296 W HN 0.073 nan 8.180 nan 0.000 0.512 297 E N 0.326 120.690 120.200 0.273 0.000 2.085 297 E HA -0.189 4.159 4.350 -0.002 0.000 0.194 297 E C 1.880 178.550 176.600 0.117 0.000 0.994 297 E CA 1.413 57.898 56.400 0.142 0.000 0.801 297 E CB -0.588 29.146 29.700 0.057 0.000 0.743 297 E HN 0.368 nan 8.360 nan 0.000 0.453 298 K N -0.222 120.253 120.400 0.125 0.000 2.057 298 K HA -0.187 4.131 4.320 -0.002 0.000 0.207 298 K C 2.226 178.900 176.600 0.124 0.000 1.049 298 K CA 1.395 57.741 56.287 0.098 0.000 0.931 298 K CB -0.307 32.248 32.500 0.092 0.000 0.714 298 K HN 0.183 nan 8.250 nan 0.000 0.440 299 H N 0.955 120.087 119.070 0.102 0.000 2.321 299 H HA -0.052 4.503 4.556 -0.002 0.000 0.300 299 H C 1.810 177.222 175.328 0.140 0.000 1.087 299 H CA 1.768 57.898 56.048 0.136 0.000 1.319 299 H CB -0.095 29.711 29.762 0.073 0.000 1.379 299 H HN 0.073 nan 8.280 nan 0.000 0.501 300 I N 0.266 120.869 120.570 0.054 0.000 2.286 300 I HA -0.227 3.942 4.170 -0.002 0.000 0.248 300 I C 2.686 178.767 176.117 -0.061 0.000 1.115 300 I CA 0.961 62.254 61.300 -0.012 0.000 1.392 300 I CB -0.419 37.630 38.000 0.083 0.000 1.065 300 I HN 0.459 nan 8.210 nan 0.000 0.418 301 A N 0.279 123.076 122.820 -0.038 0.000 1.978 301 A HA -0.221 4.098 4.320 -0.002 0.000 0.220 301 A C 2.144 179.649 177.584 -0.132 0.000 1.170 301 A CA 1.726 53.727 52.037 -0.059 0.000 0.636 301 A CB -0.477 18.504 19.000 -0.032 0.000 0.810 301 A HN 0.487 nan 8.150 nan 0.000 0.448 302 E N -1.348 118.723 120.200 -0.215 0.000 2.442 302 E HA 0.015 4.364 4.350 -0.002 0.000 0.195 302 E C -0.392 175.746 176.600 -0.771 0.000 1.030 302 E CA 0.258 56.397 56.400 -0.434 0.000 0.869 302 E CB 0.141 29.578 29.700 -0.437 0.000 0.857 302 E HN 0.690 nan 8.360 nan 0.000 0.505 303 H N -0.071 118.841 119.070 -0.264 0.000 2.490 303 H HA 0.218 4.773 4.556 -0.002 0.000 0.230 303 H C 0.185 175.410 175.328 -0.173 0.000 1.417 303 H CA -0.224 55.672 56.048 -0.253 0.000 1.449 303 H CB 0.521 30.022 29.762 -0.436 0.000 1.649 303 H HN -0.047 nan 8.280 nan 0.000 0.519 304 K N 0.892 121.265 120.400 -0.044 0.000 2.152 304 K HA -0.139 4.179 4.320 -0.002 0.000 0.206 304 K C 1.911 178.514 176.600 0.005 0.000 1.048 304 K CA 1.293 57.567 56.287 -0.022 0.000 0.933 304 K CB 0.355 32.839 32.500 -0.026 0.000 0.721 304 K HN 0.512 nan 8.250 nan 0.000 0.447 305 E N 0.798 121.008 120.200 0.017 0.000 2.418 305 E HA -0.184 4.164 4.350 -0.002 0.000 0.197 305 E C 0.368 176.986 176.600 0.031 0.000 1.026 305 E CA 1.076 57.490 56.400 0.023 0.000 0.862 305 E CB 0.014 29.729 29.700 0.024 0.000 0.799 305 E HN 0.211 nan 8.360 nan 0.000 0.518 306 D N 1.353 121.777 120.400 0.041 0.000 2.340 306 D HA 0.115 4.754 4.640 -0.002 0.000 0.220 306 D C 0.761 177.098 176.300 0.061 0.000 1.039 306 D CA 0.590 54.625 54.000 0.058 0.000 0.866 306 D CB 0.192 41.062 40.800 0.116 0.000 0.913 306 D HN 0.266 nan 8.370 nan 0.000 0.523 307 G N 1.117 109.945 108.800 0.047 0.000 2.535 307 G HA2 0.480 4.439 3.960 -0.002 0.000 0.303 307 G HA3 0.480 4.439 3.960 -0.002 0.000 0.303 307 G C -2.077 172.851 174.900 0.047 0.000 1.237 307 G CA -0.801 44.332 45.100 0.054 0.000 0.986 307 G HN -0.051 nan 8.290 nan 0.000 0.494 308 P HA 0.242 nan 4.420 nan 0.000 0.277 308 P C -0.090 177.263 177.300 0.090 0.000 1.271 308 P CA -0.774 62.360 63.100 0.057 0.000 0.795 308 P CB 0.962 32.687 31.700 0.041 0.000 1.101 309 L N 0.972 122.259 121.223 0.105 0.000 2.578 309 L HA -0.008 4.330 4.340 -0.002 0.000 0.279 309 L C 0.411 177.381 176.870 0.166 0.000 1.227 309 L CA 0.346 55.290 54.840 0.174 0.000 0.900 309 L CB -0.243 41.898 42.059 0.137 0.000 1.144 309 L HN 0.322 nan 8.230 nan 0.000 0.496 310 D N 4.760 125.309 120.400 0.249 0.000 2.380 310 D HA 0.025 4.664 4.640 -0.002 0.000 0.230 310 D C 0.819 177.271 176.300 0.254 0.000 1.154 310 D CA -0.192 53.938 54.000 0.217 0.000 0.859 310 D CB 1.011 41.937 40.800 0.210 0.000 1.045 310 D HN 0.570 nan 8.370 nan 0.000 0.495 311 E N 3.034 123.328 120.200 0.157 0.000 2.110 311 E HA -0.174 4.175 4.350 -0.002 0.000 0.193 311 E C 1.302 178.008 176.600 0.176 0.000 0.988 311 E CA 0.638 57.124 56.400 0.142 0.000 0.804 311 E CB 0.123 29.866 29.700 0.072 0.000 0.745 311 E HN 0.566 nan 8.360 nan 0.000 0.458 312 N N 1.212 119.999 118.700 0.145 0.000 2.084 312 N HA -0.169 4.569 4.740 -0.002 0.000 0.190 312 N C 1.636 177.238 175.510 0.154 0.000 1.030 312 N CA 1.343 54.468 53.050 0.124 0.000 0.849 312 N CB -0.294 38.251 38.487 0.097 0.000 1.012 312 N HN 0.164 nan 8.380 nan 0.000 0.423 313 D N -0.130 120.403 120.400 0.222 0.000 2.117 313 D HA -0.123 4.516 4.640 -0.002 0.000 0.197 313 D C 1.858 178.361 176.300 0.337 0.000 0.987 313 D CA 0.626 54.800 54.000 0.290 0.000 0.829 313 D CB -0.208 40.803 40.800 0.352 0.000 0.961 313 D HN 0.175 nan 8.370 nan 0.000 0.460 314 F N 0.364 120.398 119.950 0.139 0.000 2.134 314 F HA -0.129 4.397 4.527 -0.002 0.000 0.299 314 F C 2.548 178.233 175.800 -0.191 0.000 1.097 314 F CA 1.575 59.392 58.000 -0.304 0.000 1.264 314 F CB -0.663 38.064 39.000 -0.454 0.000 1.001 314 F HN -0.090 nan 8.300 nan 0.000 0.479 315 S N 0.071 115.788 115.700 0.029 0.000 2.365 315 S HA -0.248 4.221 4.470 -0.002 0.000 0.225 315 S C 2.301 176.843 174.600 -0.097 0.000 1.039 315 S CA 1.420 59.595 58.200 -0.041 0.000 1.033 315 S CB -0.857 62.374 63.200 0.051 0.000 0.887 315 S HN 0.538 nan 8.310 nan 0.000 0.447 316 A N 0.121 122.923 122.820 -0.030 0.000 1.933 316 A HA -0.043 4.276 4.320 -0.002 0.000 0.218 316 A C 2.397 179.947 177.584 -0.056 0.000 1.175 316 A CA 2.090 54.118 52.037 -0.015 0.000 0.628 316 A CB -1.252 17.773 19.000 0.041 0.000 0.814 316 A HN 0.578 nan 8.150 nan 0.000 0.444 317 S N -1.247 114.391 115.700 -0.102 0.000 2.368 317 S HA -0.131 4.338 4.470 -0.002 0.000 0.224 317 S C 2.062 176.521 174.600 -0.235 0.000 1.029 317 S CA 1.670 59.794 58.200 -0.127 0.000 0.988 317 S CB -0.342 62.776 63.200 -0.137 0.000 0.838 317 S HN 0.403 nan 8.310 nan 0.000 0.462 318 M N 1.063 120.426 119.600 -0.395 0.000 2.175 318 M HA 0.005 4.483 4.480 -0.002 0.000 0.264 318 M C 2.190 178.396 176.300 -0.157 0.000 1.063 318 M CA 1.335 56.439 55.300 -0.327 0.000 1.119 318 M CB -1.581 30.773 32.600 -0.409 0.000 1.377 318 M HN 0.430 nan 8.290 nan 0.000 0.415 319 Q N 0.888 120.618 119.800 -0.118 0.000 2.124 319 Q HA -0.169 4.169 4.340 -0.002 0.000 0.202 319 Q C 1.823 177.801 176.000 -0.036 0.000 0.977 319 Q CA 1.746 57.515 55.803 -0.057 0.000 0.850 319 Q CB -0.337 28.379 28.738 -0.036 0.000 0.901 319 Q HN 0.442 nan 8.270 nan 0.000 0.429 320 N N -0.217 118.458 118.700 -0.041 0.000 2.142 320 N HA -0.159 4.579 4.740 -0.002 0.000 0.186 320 N C 1.307 176.809 175.510 -0.013 0.000 1.023 320 N CA 1.375 54.414 53.050 -0.019 0.000 0.852 320 N CB -0.005 38.474 38.487 -0.013 0.000 0.998 320 N HN 0.291 nan 8.380 nan 0.000 0.424 321 E N -0.012 120.168 120.200 -0.033 0.000 2.118 321 E HA -0.117 4.231 4.350 -0.002 0.000 0.195 321 E C 1.818 178.428 176.600 0.016 0.000 0.992 321 E CA 1.228 57.622 56.400 -0.010 0.000 0.804 321 E CB -0.642 29.037 29.700 -0.035 0.000 0.741 321 E HN 0.450 nan 8.360 nan 0.000 0.458 322 T N 0.727 115.280 114.554 -0.002 0.000 2.770 322 T HA -0.104 4.245 4.350 -0.002 0.000 0.263 322 T C 2.033 176.752 174.700 0.032 0.000 1.039 322 T CA 2.004 64.111 62.100 0.012 0.000 1.142 322 T CB -0.397 68.468 68.868 -0.006 0.000 0.868 322 T HN 0.405 nan 8.240 nan 0.000 0.435 323 T N 0.435 115.004 114.554 0.025 0.000 3.072 323 T HA 0.036 4.384 4.350 -0.002 0.000 0.266 323 T C 1.727 176.459 174.700 0.053 0.000 1.127 323 T CA 0.561 62.683 62.100 0.036 0.000 1.107 323 T CB -0.273 68.609 68.868 0.024 0.000 0.910 323 T HN 0.342 nan 8.240 nan 0.000 0.513 324 Q N 0.554 120.387 119.800 0.056 0.000 2.432 324 Q HA 0.182 4.521 4.340 -0.002 0.000 0.205 324 Q C 0.982 177.054 176.000 0.121 0.000 0.945 324 Q CA 0.468 56.315 55.803 0.073 0.000 0.924 324 Q CB 0.252 29.024 28.738 0.056 0.000 1.016 324 Q HN 0.503 nan 8.270 nan 0.000 0.503 325 R N 0.846 121.425 120.500 0.132 0.000 2.772 325 R HA 0.234 4.572 4.340 -0.002 0.000 0.358 325 R C -2.559 173.869 176.300 0.213 0.000 1.143 325 R CA -1.224 54.998 56.100 0.204 0.000 1.153 325 R CB 0.894 31.278 30.300 0.141 0.000 1.329 325 R HN 0.074 nan 8.270 nan 0.000 0.615 326 P HA 0.053 nan 4.420 nan 0.000 0.278 326 P C 0.342 177.824 177.300 0.304 0.000 1.238 326 P CA -0.017 63.196 63.100 0.188 0.000 0.794 326 P CB 1.688 33.465 31.700 0.127 0.000 0.955 327 S N 0.318 116.180 115.700 0.270 0.000 2.540 327 S HA 0.026 4.495 4.470 -0.002 0.000 0.218 327 S C 0.834 175.547 174.600 0.188 0.000 0.977 327 S CA -0.317 58.082 58.200 0.333 0.000 0.918 327 S CB -0.780 62.631 63.200 0.353 0.000 0.806 327 S HN 0.536 nan 8.310 nan 0.000 0.496 328 N N 1.421 120.199 118.700 0.130 0.000 2.177 328 N HA 0.092 4.830 4.740 -0.002 0.000 0.218 328 N C -0.068 175.470 175.510 0.047 0.000 1.182 328 N CA -0.053 53.044 53.050 0.079 0.000 0.882 328 N CB -0.102 38.422 38.487 0.063 0.000 1.052 328 N HN 0.359 nan 8.380 nan 0.000 0.519 329 S N 0.592 116.327 115.700 0.058 0.000 2.600 329 S HA 0.310 4.779 4.470 -0.002 0.000 0.265 329 S C -1.431 173.148 174.600 -0.035 0.000 1.325 329 S CA -0.770 57.446 58.200 0.027 0.000 1.002 329 S CB 0.768 64.004 63.200 0.060 0.000 0.921 329 S HN -0.122 nan 8.310 nan 0.000 0.554 330 P HA -0.079 nan 4.420 nan 0.000 0.215 330 P C -0.444 176.521 177.300 -0.558 0.000 1.163 330 P CA 1.516 64.417 63.100 -0.331 0.000 0.894 330 P CB -0.076 31.429 31.700 -0.324 0.000 0.791 331 Y N -2.836 117.410 120.300 -0.091 0.000 2.446 331 Y HA 0.469 5.018 4.550 -0.002 0.000 0.345 331 Y C -0.157 175.759 175.900 0.028 0.000 0.984 331 Y CA -1.208 56.818 58.100 -0.124 0.000 1.058 331 Y CB 1.649 40.025 38.460 -0.140 0.000 1.220 331 Y HN -0.471 nan 8.280 nan 0.000 0.455 332 V N 4.008 124.069 119.914 0.245 0.000 2.376 332 V HA 0.443 4.562 4.120 -0.002 0.000 0.287 332 V C -0.910 175.247 176.094 0.105 0.000 1.015 332 V CA -0.766 61.594 62.300 0.100 0.000 0.834 332 V CB 1.239 33.037 31.823 -0.043 0.000 1.001 332 V HN 0.546 nan 8.190 nan 0.000 0.428 333 V N 4.311 124.263 119.914 0.063 0.000 2.407 333 V HA 0.411 4.529 4.120 -0.002 0.000 0.291 333 V C 0.065 176.168 176.094 0.014 0.000 1.018 333 V CA -0.653 61.670 62.300 0.038 0.000 0.842 333 V CB 1.831 33.651 31.823 -0.005 0.000 0.996 333 V HN 0.923 nan 8.190 nan 0.000 0.426 334 E N 3.754 123.962 120.200 0.013 0.000 2.194 334 E HA 0.146 4.494 4.350 -0.002 0.000 0.284 334 E C -0.796 175.867 176.600 0.105 0.000 1.035 334 E CA -0.616 55.828 56.400 0.073 0.000 0.836 334 E CB 0.989 30.770 29.700 0.134 0.000 1.070 334 E HN 0.702 nan 8.360 nan 0.000 0.401 335 D N 4.816 125.251 120.400 0.058 0.000 2.339 335 D HA -0.034 4.605 4.640 -0.002 0.000 0.256 335 D C 0.722 176.842 176.300 -0.301 0.000 1.214 335 D CA -0.394 53.538 54.000 -0.114 0.000 0.877 335 D CB 0.272 41.005 40.800 -0.111 0.000 1.111 335 D HN 0.496 nan 8.370 nan 0.000 0.478 336 F N 2.146 122.060 119.950 -0.060 0.000 2.604 336 F HA -0.028 4.498 4.527 -0.002 0.000 0.298 336 F C 1.726 177.342 175.800 -0.308 0.000 1.131 336 F CA 0.023 57.895 58.000 -0.213 0.000 1.457 336 F CB -0.824 38.105 39.000 -0.119 0.000 1.095 336 F HN 0.181 nan 8.300 nan 0.000 0.574 337 V N -0.777 118.901 119.914 -0.394 0.000 3.590 337 V HA 0.225 4.344 4.120 -0.002 0.000 0.265 337 V C 0.778 176.735 176.094 -0.227 0.000 1.239 337 V CA 1.010 63.175 62.300 -0.225 0.000 1.117 337 V CB -0.650 31.048 31.823 -0.208 0.000 0.818 337 V HN 0.509 nan 8.190 nan 0.000 0.451 338 N N -2.699 115.798 118.700 -0.338 0.000 1.938 338 N HA 0.047 4.785 4.740 -0.002 0.000 0.225 338 N C 0.248 175.615 175.510 -0.238 0.000 1.400 338 N CA 0.127 53.045 53.050 -0.219 0.000 0.772 338 N CB -0.400 38.026 38.487 -0.101 0.000 1.124 338 N HN 0.280 nan 8.380 nan 0.000 0.513 339 Y N -0.831 119.383 120.300 -0.143 0.000 4.604 339 Y HA -0.242 4.306 4.550 -0.002 0.000 0.230 339 Y C 0.022 176.001 175.900 0.132 0.000 1.066 339 Y CA 0.317 58.416 58.100 -0.001 0.000 1.990 339 Y CB -2.272 36.085 38.460 -0.172 0.000 1.619 339 Y HN 0.082 nan 8.280 nan 0.000 0.649 340 V N 1.506 121.504 119.914 0.141 0.000 2.763 340 V HA -0.051 4.067 4.120 -0.002 0.000 0.306 340 V C 0.878 177.096 176.094 0.207 0.000 1.059 340 V CA -0.061 62.331 62.300 0.154 0.000 1.138 340 V CB 0.996 32.849 31.823 0.050 0.000 0.940 340 V HN 0.392 nan 8.190 nan 0.000 0.489 341 N N 3.554 122.396 118.700 0.238 0.000 2.448 341 N HA 0.087 4.826 4.740 -0.002 0.000 0.250 341 N C 0.709 176.303 175.510 0.140 0.000 1.136 341 N CA -0.126 53.033 53.050 0.181 0.000 0.953 341 N CB 0.404 39.015 38.487 0.206 0.000 1.251 341 N HN 0.705 nan 8.380 nan 0.000 0.502 342 C N 1.650 121.033 119.300 0.137 0.000 2.437 342 C HA 0.087 4.545 4.460 -0.002 0.000 0.283 342 C C 2.023 177.113 174.990 0.167 0.000 1.424 342 C CA 0.730 59.843 59.018 0.159 0.000 1.782 342 C CB -1.151 26.739 27.740 0.251 0.000 1.833 342 C HN 0.817 nan 8.230 nan 0.000 0.532 343 G N 0.660 109.562 108.800 0.170 0.000 3.088 343 G HA2 0.003 3.961 3.960 -0.002 0.000 0.217 343 G HA3 0.003 3.961 3.960 -0.002 0.000 0.217 343 G C 1.619 176.638 174.900 0.198 0.000 1.159 343 G CA -0.052 45.194 45.100 0.243 0.000 0.760 343 G HN 0.713 nan 8.290 nan 0.000 0.550 344 R N 0.281 120.868 120.500 0.145 0.000 2.148 344 R HA 0.060 4.398 4.340 -0.002 0.000 0.227 344 R C 1.994 178.342 176.300 0.081 0.000 1.103 344 R CA 0.681 56.850 56.100 0.115 0.000 0.983 344 R CB -0.321 30.045 30.300 0.108 0.000 0.874 344 R HN 0.190 nan 8.270 nan 0.000 0.451 345 R N 0.997 121.538 120.500 0.069 0.000 2.276 345 R HA 0.118 4.457 4.340 -0.002 0.000 0.203 345 R C 0.077 176.379 176.300 0.003 0.000 1.017 345 R CA 0.227 56.346 56.100 0.032 0.000 1.010 345 R CB 0.254 30.569 30.300 0.025 0.000 0.900 345 R HN -0.006 nan 8.270 nan 0.000 0.469 346 V N 3.139 123.053 119.914 -0.000 0.000 2.450 346 V HA -0.047 4.071 4.120 -0.002 0.000 0.281 346 V C 0.473 176.554 176.094 -0.023 0.000 1.019 346 V CA 0.302 62.560 62.300 -0.069 0.000 1.062 346 V CB 0.736 32.449 31.823 -0.183 0.000 0.979 346 V HN 0.202 nan 8.190 nan 0.000 0.477 347 Q N 3.363 123.136 119.800 -0.045 0.000 2.340 347 Q HA 0.360 4.698 4.340 -0.002 0.000 0.249 347 Q C 1.441 177.420 176.000 -0.034 0.000 0.957 347 Q CA 0.253 56.035 55.803 -0.034 0.000 0.882 347 Q CB 1.236 29.951 28.738 -0.038 0.000 1.235 347 Q HN 0.795 nan 8.270 nan 0.000 0.439 348 A N 2.110 124.907 122.820 -0.039 0.000 1.948 348 A HA -0.239 4.079 4.320 -0.002 0.000 0.220 348 A C 2.012 179.576 177.584 -0.033 0.000 1.177 348 A CA 2.339 54.346 52.037 -0.050 0.000 0.636 348 A CB -0.563 18.410 19.000 -0.046 0.000 0.815 348 A HN 0.791 nan 8.150 nan 0.000 0.449 349 S N -1.237 114.446 115.700 -0.027 0.000 2.515 349 S HA -0.040 4.429 4.470 -0.002 0.000 0.231 349 S C 1.577 176.169 174.600 -0.013 0.000 0.987 349 S CA 0.679 58.867 58.200 -0.020 0.000 0.936 349 S CB -0.179 63.007 63.200 -0.024 0.000 0.766 349 S HN 0.498 nan 8.310 nan 0.000 0.528 350 R N 0.806 121.295 120.500 -0.019 0.000 2.280 350 R HA 0.346 4.685 4.340 -0.002 0.000 0.195 350 R C 1.952 178.280 176.300 0.045 0.000 0.935 350 R CA 0.318 56.411 56.100 -0.012 0.000 1.033 350 R CB -1.400 28.855 30.300 -0.074 0.000 0.964 350 R HN 0.416 nan 8.270 nan 0.000 0.489 351 V N 1.496 121.443 119.914 0.054 0.000 2.287 351 V HA -0.243 3.876 4.120 -0.002 0.000 0.248 351 V C 2.681 178.850 176.094 0.124 0.000 1.053 351 V CA 1.912 64.279 62.300 0.112 0.000 1.027 351 V CB -0.531 31.291 31.823 -0.000 0.000 0.646 351 V HN 0.281 nan 8.190 nan 0.000 0.447 352 R N -0.339 120.210 120.500 0.082 0.000 2.112 352 R HA -0.301 4.038 4.340 -0.002 0.000 0.242 352 R C 2.379 178.734 176.300 0.091 0.000 1.137 352 R CA 2.718 58.865 56.100 0.078 0.000 0.944 352 R CB -0.565 29.769 30.300 0.056 0.000 0.857 352 R HN 0.736 nan 8.270 nan 0.000 0.435 353 H N -0.035 119.045 119.070 0.018 0.000 2.321 353 H HA -0.045 4.509 4.556 -0.002 0.000 0.300 353 H C 2.085 177.427 175.328 0.023 0.000 1.087 353 H CA 2.294 58.340 56.048 -0.002 0.000 1.319 353 H CB -0.189 29.544 29.762 -0.047 0.000 1.379 353 H HN 0.227 nan 8.280 nan 0.000 0.501 354 I N 0.341 120.954 120.570 0.072 0.000 2.127 354 I HA -0.307 3.862 4.170 -0.002 0.000 0.241 354 I C 2.387 178.657 176.117 0.254 0.000 1.075 354 I CA 1.285 62.649 61.300 0.107 0.000 1.334 354 I CB -0.313 37.751 38.000 0.106 0.000 1.040 354 I HN 0.377 nan 8.210 nan 0.000 0.405 355 Q N 0.115 120.072 119.800 0.262 0.000 2.124 355 Q HA -0.282 4.057 4.340 -0.002 0.000 0.202 355 Q C 2.148 178.263 176.000 0.191 0.000 0.977 355 Q CA 1.635 57.606 55.803 0.279 0.000 0.850 355 Q CB -0.478 28.383 28.738 0.205 0.000 0.901 355 Q HN 0.550 nan 8.270 nan 0.000 0.429 356 Q N 0.340 120.184 119.800 0.074 0.000 2.079 356 Q HA -0.135 4.204 4.340 -0.002 0.000 0.200 356 Q C 1.835 177.831 176.000 -0.006 0.000 0.974 356 Q CA 1.052 56.864 55.803 0.015 0.000 0.840 356 Q CB 0.227 28.944 28.738 -0.036 0.000 0.898 356 Q HN 0.230 nan 8.270 nan 0.000 0.430 357 E N -0.502 119.645 120.200 -0.089 0.000 2.106 357 E HA -0.149 4.199 4.350 -0.002 0.000 0.192 357 E C 1.718 178.406 176.600 0.147 0.000 0.984 357 E CA 0.812 57.177 56.400 -0.058 0.000 0.806 357 E CB -0.189 29.333 29.700 -0.298 0.000 0.750 357 E HN 0.371 nan 8.360 nan 0.000 0.458 358 F N 1.981 122.056 119.950 0.208 0.000 2.186 358 F HA -0.132 4.394 4.527 -0.002 0.000 0.299 358 F C 2.136 177.938 175.800 0.003 0.000 1.090 358 F CA 0.902 58.974 58.000 0.121 0.000 1.307 358 F CB -0.397 38.680 39.000 0.127 0.000 1.019 358 F HN 0.012 nan 8.300 nan 0.000 0.489 359 N N 0.135 118.951 118.700 0.193 0.000 2.069 359 N HA -0.213 4.526 4.740 -0.002 0.000 0.191 359 N C 2.061 177.587 175.510 0.026 0.000 1.031 359 N CA 1.276 54.375 53.050 0.081 0.000 0.852 359 N CB -0.574 37.950 38.487 0.061 0.000 1.018 359 N HN 0.255 nan 8.380 nan 0.000 0.423 360 R N 0.514 121.028 120.500 0.023 0.000 2.073 360 R HA -0.084 4.254 4.340 -0.002 0.000 0.234 360 R C 2.139 178.407 176.300 -0.052 0.000 1.134 360 R CA 0.982 57.077 56.100 -0.008 0.000 0.952 360 R CB -0.474 29.828 30.300 0.004 0.000 0.850 360 R HN 0.137 nan 8.270 nan 0.000 0.433 361 L N 1.588 122.761 121.223 -0.082 0.000 1.994 361 L HA -0.176 4.162 4.340 -0.002 0.000 0.208 361 L C 2.691 179.425 176.870 -0.226 0.000 1.071 361 L CA 1.860 56.541 54.840 -0.265 0.000 0.745 361 L CB -0.669 41.017 42.059 -0.623 0.000 0.892 361 L HN 0.162 nan 8.230 nan 0.000 0.431 362 R N -0.308 120.104 120.500 -0.147 0.000 2.096 362 R HA -0.280 4.059 4.340 -0.002 0.000 0.240 362 R C 2.308 178.543 176.300 -0.108 0.000 1.139 362 R CA 2.234 58.261 56.100 -0.122 0.000 0.952 362 R CB -0.425 29.835 30.300 -0.067 0.000 0.854 362 R HN 0.685 nan 8.270 nan 0.000 0.436 363 E N 0.039 120.192 120.200 -0.078 0.000 2.051 363 E HA -0.222 4.127 4.350 -0.002 0.000 0.192 363 E C 2.096 178.650 176.600 -0.077 0.000 0.991 363 E CA 1.677 58.039 56.400 -0.062 0.000 0.799 363 E CB -0.108 29.568 29.700 -0.040 0.000 0.748 363 E HN 0.384 nan 8.360 nan 0.000 0.449 364 M N 0.183 119.723 119.600 -0.101 0.000 2.132 364 M HA -0.099 4.379 4.480 -0.002 0.000 0.263 364 M C 2.324 178.530 176.300 -0.155 0.000 1.065 364 M CA 1.200 56.429 55.300 -0.119 0.000 1.122 364 M CB -0.078 32.444 32.600 -0.131 0.000 1.365 364 M HN 0.216 nan 8.290 nan 0.000 0.411 365 L N -0.728 120.381 121.223 -0.191 0.000 2.240 365 L HA -0.066 4.272 4.340 -0.002 0.000 0.211 365 L C 1.938 178.743 176.870 -0.108 0.000 1.106 365 L CA 0.839 55.559 54.840 -0.200 0.000 0.793 365 L CB -0.181 41.691 42.059 -0.311 0.000 0.927 365 L HN 0.324 nan 8.230 nan 0.000 0.446 366 I N -1.472 119.036 120.570 -0.104 0.000 3.345 366 I HA -0.023 4.145 4.170 -0.002 0.000 0.258 366 I C 1.643 177.740 176.117 -0.034 0.000 1.134 366 I CA 0.280 61.539 61.300 -0.068 0.000 1.457 366 I CB 0.026 37.969 38.000 -0.095 0.000 1.425 366 I HN -0.029 nan 8.210 nan 0.000 0.461 367 D N 1.198 121.573 120.400 -0.043 0.000 2.149 367 D HA -0.058 4.581 4.640 -0.002 0.000 0.201 367 D C 1.131 177.420 176.300 -0.019 0.000 0.972 367 D CA 1.156 55.140 54.000 -0.027 0.000 0.835 367 D CB 0.050 40.833 40.800 -0.029 0.000 0.966 367 D HN 0.067 nan 8.370 nan 0.000 0.476 368 K N 0.907 121.290 120.400 -0.029 0.000 2.832 368 K HA 0.131 4.450 4.320 -0.002 0.000 0.211 368 K C 0.934 177.517 176.600 -0.029 0.000 1.112 368 K CA -0.138 56.135 56.287 -0.024 0.000 1.108 368 K CB 0.854 33.339 32.500 -0.026 0.000 0.899 368 K HN 0.212 nan 8.250 nan 0.000 0.464 369 E N 0.876 121.065 120.200 -0.018 0.000 2.130 369 E HA -0.168 4.181 4.350 -0.002 0.000 0.196 369 E C 0.841 177.429 176.600 -0.020 0.000 0.998 369 E CA 1.342 57.736 56.400 -0.010 0.000 0.806 369 E CB 0.297 30.021 29.700 0.040 0.000 0.738 369 E HN 0.113 nan 8.360 nan 0.000 0.459 370 S N 0.212 115.909 115.700 -0.005 0.000 2.474 370 S HA -0.096 4.372 4.470 -0.002 0.000 0.235 370 S C 1.102 175.706 174.600 0.008 0.000 0.997 370 S CA 0.799 59.000 58.200 0.002 0.000 0.949 370 S CB -0.048 63.159 63.200 0.011 0.000 0.766 370 S HN 0.299 nan 8.310 nan 0.000 0.517 371 E N 0.334 120.536 120.200 0.002 0.000 2.476 371 E HA 0.228 4.576 4.350 -0.002 0.000 0.196 371 E C -0.430 176.182 176.600 0.020 0.000 1.029 371 E CA -0.258 56.151 56.400 0.014 0.000 0.896 371 E CB 0.203 29.909 29.700 0.010 0.000 1.012 371 E HN 0.384 nan 8.360 nan 0.000 0.475 372 L N 2.207 123.429 121.223 -0.002 0.000 2.540 372 L HA -0.011 4.328 4.340 -0.002 0.000 0.276 372 L C 0.233 177.191 176.870 0.147 0.000 1.212 372 L CA 0.884 55.721 54.840 -0.006 0.000 0.893 372 L CB 0.268 42.237 42.059 -0.151 0.000 1.138 372 L HN -0.102 nan 8.230 nan 0.000 0.491 373 K N 4.388 124.925 120.400 0.228 0.000 2.637 373 K HA 0.095 4.414 4.320 -0.002 0.000 0.248 373 K C 0.301 177.180 176.600 0.464 0.000 0.971 373 K CA -0.528 55.945 56.287 0.311 0.000 0.858 373 K CB 1.648 34.264 32.500 0.194 0.000 1.170 373 K HN 0.357 nan 8.250 nan 0.000 0.443 374 F N 3.009 123.224 119.950 0.443 0.000 2.087 374 F HA -0.300 4.225 4.527 -0.002 0.000 0.299 374 F C 1.326 177.326 175.800 0.333 0.000 1.100 374 F CA 2.034 60.261 58.000 0.378 0.000 1.226 374 F CB 0.349 39.337 39.000 -0.021 0.000 0.983 374 F HN 0.593 nan 8.300 nan 0.000 0.479 375 D N -0.223 120.443 120.400 0.443 0.000 2.350 375 D HA -0.137 4.502 4.640 -0.002 0.000 0.216 375 D C 1.965 178.375 176.300 0.182 0.000 0.968 375 D CA 1.067 55.245 54.000 0.296 0.000 0.894 375 D CB -0.185 40.761 40.800 0.243 0.000 0.909 375 D HN 0.464 nan 8.370 nan 0.000 0.520 376 E N -0.066 120.240 120.200 0.176 0.000 2.099 376 E HA -0.018 4.331 4.350 -0.002 0.000 0.191 376 E C 1.961 178.604 176.600 0.072 0.000 0.962 376 E CA 0.307 56.774 56.400 0.112 0.000 0.826 376 E CB -0.120 29.641 29.700 0.102 0.000 0.788 376 E HN -0.062 nan 8.360 nan 0.000 0.461 377 V N 0.352 120.318 119.914 0.087 0.000 2.287 377 V HA -0.194 3.925 4.120 -0.002 0.000 0.248 377 V C 1.399 177.376 176.094 -0.195 0.000 1.053 377 V CA 1.706 63.974 62.300 -0.054 0.000 1.027 377 V CB -0.519 31.301 31.823 -0.005 0.000 0.646 377 V HN 0.252 nan 8.190 nan 0.000 0.447 378 F N -0.253 119.584 119.950 -0.188 0.000 2.645 378 F HA 0.321 4.847 4.527 -0.002 0.000 0.300 378 F C 1.161 176.896 175.800 -0.108 0.000 1.115 378 F CA -0.506 57.366 58.000 -0.214 0.000 1.355 378 F CB -0.438 38.221 39.000 -0.570 0.000 1.026 378 F HN -0.050 nan 8.300 nan 0.000 0.536 379 R N 2.305 122.846 120.500 0.068 0.000 2.502 379 R HA -0.049 4.290 4.340 -0.002 0.000 0.292 379 R C 0.483 176.798 176.300 0.024 0.000 0.998 379 R CA 0.026 56.161 56.100 0.058 0.000 1.056 379 R CB 0.224 30.552 30.300 0.047 0.000 0.939 379 R HN 0.285 nan 8.270 nan 0.000 0.411 380 E N 3.055 123.274 120.200 0.031 0.000 2.415 380 E HA -0.069 4.280 4.350 -0.002 0.000 0.263 380 E C -0.742 175.853 176.600 -0.008 0.000 0.995 380 E CA 0.095 56.498 56.400 0.005 0.000 0.915 380 E CB 0.799 30.508 29.700 0.016 0.000 0.951 380 E HN 0.554 nan 8.360 nan 0.000 0.449 381 S N 3.864 119.546 115.700 -0.029 0.000 2.549 381 S HA 0.051 4.520 4.470 -0.002 0.000 0.286 381 S C -0.755 173.836 174.600 -0.014 0.000 1.314 381 S CA 0.175 58.363 58.200 -0.019 0.000 1.062 381 S CB 0.120 63.306 63.200 -0.023 0.000 0.865 381 S HN 0.692 nan 8.310 nan 0.000 0.498 382 D N 0.000 120.398 120.400 -0.004 0.000 6.856 382 D HA 0.000 4.639 4.640 -0.002 0.000 0.175 382 D CA 0.000 53.997 54.000 -0.005 0.000 0.868 382 D CB 0.000 40.791 40.800 -0.015 0.000 0.688 382 D HN 0.000 nan 8.370 nan 0.000 0.683