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 1xa1_1_B DATA FIRST_RESID 8 DATA SEQUENCE NYKKPLHNDY QILDKSKIFG SNSGSFVMYS MKKDKYYIYN EKESRKRYSP DATA SEQUENCE NSTYKIYLAM FGLDRHIIND ENSRMSWNHK HYPFDAWNKE QDLNTAMQNS DATA SEQUENCE VNWYFERISD QIPKNYTATQ LKQLNYGNKN LGSYKSYWME DSLKISNLEQ DATA SEQUENCE VIVFKNMMEQ NNHFSKKAKN QLSSSLLIKK NEKYELYGKT GTGIVNGKYN DATA SEQUENCE NGWFVGYVIT NHDKYYFATH LSDGKPSGKN AELISEKILK EMGVLN 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 8 N HA 0.000 nan 4.740 nan 0.000 0.220 8 N C 0.000 175.540 175.510 0.050 0.000 1.280 8 N CA 0.000 53.048 53.050 -0.003 0.000 0.885 8 N CB 0.000 38.477 38.487 -0.017 0.000 1.341 9 Y N 2.646 122.903 120.300 -0.071 0.000 2.359 9 Y HA 0.224 4.774 4.550 0.000 0.000 0.334 9 Y C 1.500 177.354 175.900 -0.076 0.000 1.058 9 Y CA 0.193 58.249 58.100 -0.074 0.000 1.244 9 Y CB 0.666 39.076 38.460 -0.083 0.000 1.187 9 Y HN 0.469 nan 8.280 nan 0.000 0.510 10 K N 3.785 123.900 120.400 -0.474 0.000 2.391 10 K HA 0.156 4.476 4.320 0.000 0.000 0.197 10 K C -0.257 176.022 176.600 -0.535 0.000 1.087 10 K CA 0.048 56.102 56.287 -0.390 0.000 1.012 10 K CB 0.185 32.557 32.500 -0.213 0.000 0.925 10 K HN 0.451 nan 8.250 nan 0.000 0.547 11 K N 4.018 123.902 120.400 -0.861 0.000 2.472 11 K HA 0.097 4.417 4.320 0.000 0.000 0.280 11 K C -2.153 174.153 176.600 -0.489 0.000 1.028 11 K CA -1.063 54.875 56.287 -0.581 0.000 1.045 11 K CB 0.204 32.398 32.500 -0.510 0.000 0.902 11 K HN 0.183 nan 8.250 nan 0.000 0.478 12 P HA 0.090 nan 4.420 nan 0.000 0.274 12 P C -0.250 176.794 177.300 -0.426 0.000 1.231 12 P CA -0.227 62.647 63.100 -0.375 0.000 0.790 12 P CB 0.603 32.088 31.700 -0.358 0.000 0.951 13 L N 2.527 123.499 121.223 -0.420 0.000 2.380 13 L HA 0.132 4.472 4.340 0.000 0.000 0.273 13 L C 1.007 177.710 176.870 -0.277 0.000 1.138 13 L CA -0.092 54.553 54.840 -0.324 0.000 0.832 13 L CB -0.226 41.578 42.059 -0.425 0.000 1.124 13 L HN 0.505 nan 8.230 nan 0.000 0.454 14 H N 2.229 121.317 119.070 0.031 0.000 2.490 14 H HA 0.247 4.803 4.556 0.000 0.000 0.285 14 H C -0.425 174.971 175.328 0.115 0.000 1.127 14 H CA -0.435 55.652 56.048 0.066 0.000 0.993 14 H CB -0.018 29.767 29.762 0.039 0.000 1.653 14 H HN 0.571 nan 8.280 nan 0.000 0.557 15 N N -1.109 117.732 118.700 0.235 0.000 3.106 15 N HA 0.047 4.788 4.740 0.000 0.000 0.253 15 N C -1.426 174.255 175.510 0.285 0.000 1.506 15 N CA -0.746 52.452 53.050 0.247 0.000 0.876 15 N CB 1.006 39.670 38.487 0.295 0.000 1.452 15 N HN -0.171 nan 8.380 nan 0.000 0.542 16 D N 0.284 120.808 120.400 0.207 0.000 2.472 16 D HA 0.233 4.873 4.640 0.000 0.000 0.237 16 D C -0.527 175.932 176.300 0.264 0.000 1.141 16 D CA 1.109 55.197 54.000 0.146 0.000 0.875 16 D CB -0.120 40.705 40.800 0.042 0.000 1.192 16 D HN 0.467 nan 8.370 nan 0.000 0.450 17 Y N -1.467 118.839 120.300 0.011 0.000 2.638 17 Y HA 0.505 5.055 4.550 0.000 0.000 0.335 17 Y C -1.276 174.593 175.900 -0.053 0.000 1.155 17 Y CA -1.227 56.865 58.100 -0.013 0.000 1.046 17 Y CB 1.448 39.964 38.460 0.094 0.000 1.303 17 Y HN 0.255 nan 8.280 nan 0.000 0.460 18 Q N 2.683 122.490 119.800 0.012 0.000 2.285 18 Q HA 0.481 4.821 4.340 0.000 0.000 0.269 18 Q C -1.762 174.346 176.000 0.180 0.000 1.030 18 Q CA -0.936 54.865 55.803 -0.004 0.000 0.788 18 Q CB 1.929 30.657 28.738 -0.016 0.000 1.266 18 Q HN 0.755 nan 8.270 nan 0.000 0.438 19 I N 4.882 125.541 120.570 0.148 0.000 2.441 19 I HA 0.247 4.417 4.170 0.000 0.000 0.287 19 I C 0.111 176.358 176.117 0.217 0.000 1.049 19 I CA -0.010 61.413 61.300 0.205 0.000 1.381 19 I CB 0.475 38.564 38.000 0.148 0.000 1.409 19 I HN 0.654 nan 8.210 nan 0.000 0.523 20 L N 4.940 126.333 121.223 0.285 0.000 2.313 20 L HA 0.478 4.818 4.340 0.000 0.000 0.268 20 L C -0.469 176.568 176.870 0.279 0.000 1.010 20 L CA -0.793 54.214 54.840 0.279 0.000 0.814 20 L CB 1.901 44.174 42.059 0.357 0.000 1.304 20 L HN 0.471 nan 8.230 nan 0.000 0.441 21 D N 0.657 121.153 120.400 0.161 0.000 2.469 21 D HA 0.258 4.898 4.640 0.000 0.000 0.251 21 D C -0.468 175.744 176.300 -0.147 0.000 1.173 21 D CA -0.410 53.638 54.000 0.080 0.000 0.882 21 D CB 0.964 41.807 40.800 0.071 0.000 1.129 21 D HN 0.180 nan 8.370 nan 0.000 0.549 22 K N 2.154 122.219 120.400 -0.558 0.000 2.758 22 K HA 0.123 4.443 4.320 0.000 0.000 0.208 22 K C 1.264 177.496 176.600 -0.613 0.000 1.091 22 K CA -0.024 55.949 56.287 -0.524 0.000 1.059 22 K CB 0.469 32.734 32.500 -0.391 0.000 0.801 22 K HN 0.452 nan 8.250 nan 0.000 0.470 23 S N 0.200 115.568 115.700 -0.554 0.000 2.400 23 S HA -0.126 4.344 4.470 0.000 0.000 0.232 23 S C 1.905 176.468 174.600 -0.060 0.000 1.025 23 S CA 0.792 58.847 58.200 -0.241 0.000 0.993 23 S CB 0.068 63.246 63.200 -0.036 0.000 0.808 23 S HN 0.153 nan 8.310 nan 0.000 0.478 24 K N 1.358 121.712 120.400 -0.075 0.000 2.026 24 K HA 0.051 4.371 4.320 0.000 0.000 0.208 24 K C 2.054 178.638 176.600 -0.026 0.000 1.048 24 K CA 1.509 57.772 56.287 -0.039 0.000 0.929 24 K CB -0.492 31.976 32.500 -0.053 0.000 0.713 24 K HN 0.488 nan 8.250 nan 0.000 0.439 25 I N -0.068 120.477 120.570 -0.042 0.000 2.315 25 I HA -0.246 3.924 4.170 0.000 0.000 0.248 25 I C 2.038 178.137 176.117 -0.029 0.000 1.117 25 I CA 1.073 62.334 61.300 -0.064 0.000 1.404 25 I CB -0.236 37.685 38.000 -0.131 0.000 1.071 25 I HN 0.039 nan 8.210 nan 0.000 0.419 26 F N 0.926 120.794 119.950 -0.136 0.000 2.333 26 F HA -0.066 4.461 4.527 0.000 0.000 0.300 26 F C 2.046 177.821 175.800 -0.041 0.000 1.083 26 F CA 0.955 58.918 58.000 -0.061 0.000 1.395 26 F CB -0.672 38.337 39.000 0.015 0.000 1.056 26 F HN 0.248 nan 8.300 nan 0.000 0.529 27 G N 0.587 109.458 108.800 0.119 0.000 2.596 27 G HA2 -0.444 3.516 3.960 0.000 0.000 0.304 27 G HA3 -0.444 3.516 3.960 0.000 0.000 0.304 27 G C 1.146 176.092 174.900 0.077 0.000 1.189 27 G CA 0.777 45.911 45.100 0.057 0.000 0.986 27 G HN 0.441 nan 8.290 nan 0.000 0.548 28 S N 1.188 116.918 115.700 0.050 0.000 2.561 28 S HA 0.139 4.610 4.470 0.000 0.000 0.225 28 S C 0.791 175.431 174.600 0.067 0.000 0.977 28 S CA 0.856 59.085 58.200 0.048 0.000 0.926 28 S CB -0.124 63.092 63.200 0.026 0.000 0.769 28 S HN 0.662 nan 8.310 nan 0.000 0.533 29 N N 2.076 120.836 118.700 0.101 0.000 2.508 29 N HA 0.373 5.113 4.740 0.000 0.000 0.285 29 N C -0.899 174.744 175.510 0.222 0.000 1.144 29 N CA -0.095 53.030 53.050 0.125 0.000 0.978 29 N CB 1.491 40.030 38.487 0.086 0.000 1.180 29 N HN 0.126 nan 8.380 nan 0.000 0.484 30 S N -0.363 115.428 115.700 0.153 0.000 2.509 30 S HA 0.884 5.354 4.470 0.000 0.000 0.297 30 S C 0.523 175.203 174.600 0.134 0.000 1.118 30 S CA -0.672 57.600 58.200 0.119 0.000 1.074 30 S CB 1.904 65.127 63.200 0.040 0.000 1.038 30 S HN 0.839 nan 8.310 nan 0.000 0.498 31 G N 1.098 109.944 108.800 0.076 0.000 2.356 31 G HA2 0.548 4.508 3.960 0.000 0.000 0.281 31 G HA3 0.548 4.508 3.960 0.000 0.000 0.281 31 G C -1.313 173.547 174.900 -0.068 0.000 1.246 31 G CA -0.161 45.005 45.100 0.110 0.000 0.889 31 G HN 1.137 nan 8.290 nan 0.000 0.486 32 S N -1.468 114.347 115.700 0.192 0.000 2.651 32 S HA 0.858 5.328 4.470 0.000 0.000 0.279 32 S C -1.553 173.431 174.600 0.640 0.000 1.148 32 S CA -0.741 57.553 58.200 0.156 0.000 0.837 32 S CB 2.499 65.750 63.200 0.085 0.000 1.138 32 S HN 1.859 nan 8.310 nan 0.000 0.478 33 F N 0.593 120.829 119.950 0.477 0.000 2.581 33 F HA 0.753 5.280 4.527 0.000 0.000 0.311 33 F C -1.897 174.164 175.800 0.435 0.000 1.113 33 F CA -0.559 57.758 58.000 0.528 0.000 0.935 33 F CB 1.721 41.086 39.000 0.608 0.000 1.232 33 F HN 0.598 nan 8.300 nan 0.000 0.445 34 V N 7.175 126.798 119.914 -0.485 0.000 2.709 34 V HA 0.565 4.685 4.120 0.000 0.000 0.308 34 V C -0.715 175.153 176.094 -0.377 0.000 1.062 34 V CA -0.650 61.519 62.300 -0.217 0.000 0.901 34 V CB 1.923 33.800 31.823 0.090 0.000 1.003 34 V HN 0.945 nan 8.190 nan 0.000 0.425 35 M N 4.472 124.090 119.600 0.030 0.000 2.518 35 M HA 0.666 5.146 4.480 0.000 0.000 0.300 35 M C -2.362 174.262 176.300 0.539 0.000 1.175 35 M CA -0.733 54.749 55.300 0.303 0.000 0.890 35 M CB 2.671 35.486 32.600 0.358 0.000 1.710 35 M HN 0.776 nan 8.290 nan 0.000 0.453 36 Y N 1.788 122.286 120.300 0.330 0.000 2.373 36 Y HA 0.558 5.108 4.550 0.000 0.000 0.336 36 Y C -1.136 174.881 175.900 0.195 0.000 0.979 36 Y CA -0.553 57.592 58.100 0.074 0.000 1.080 36 Y CB 1.956 40.236 38.460 -0.301 0.000 1.190 36 Y HN 0.646 nan 8.280 nan 0.000 0.446 37 S N 6.981 122.471 115.700 -0.350 0.000 2.475 37 S HA 0.252 4.723 4.470 0.000 0.000 0.281 37 S C 0.951 175.036 174.600 -0.858 0.000 1.198 37 S CA -0.739 57.168 58.200 -0.488 0.000 1.063 37 S CB 0.582 63.697 63.200 -0.141 0.000 0.972 37 S HN 0.901 nan 8.310 nan 0.000 0.486 38 M N 4.399 123.694 119.600 -0.508 0.000 2.132 38 M HA -0.049 4.431 4.480 0.000 0.000 0.263 38 M C 2.037 178.206 176.300 -0.218 0.000 1.065 38 M CA 1.644 56.796 55.300 -0.246 0.000 1.122 38 M CB -1.291 31.276 32.600 -0.054 0.000 1.365 38 M HN 0.813 nan 8.290 nan 0.000 0.411 39 K N 0.703 120.971 120.400 -0.220 0.000 2.057 39 K HA -0.136 4.184 4.320 0.000 0.000 0.206 39 K C 1.736 178.273 176.600 -0.106 0.000 1.050 39 K CA 1.369 57.583 56.287 -0.122 0.000 0.935 39 K CB 0.122 32.567 32.500 -0.091 0.000 0.715 39 K HN 0.217 nan 8.250 nan 0.000 0.439 40 K N 0.208 120.523 120.400 -0.143 0.000 2.400 40 K HA -0.044 4.276 4.320 0.000 0.000 0.194 40 K C -0.159 176.365 176.600 -0.126 0.000 1.033 40 K CA 0.547 56.780 56.287 -0.090 0.000 1.021 40 K CB 0.195 32.681 32.500 -0.023 0.000 0.808 40 K HN 0.185 nan 8.250 nan 0.000 0.505 41 D N 1.982 122.232 120.400 -0.250 0.000 2.735 41 D HA -0.182 4.458 4.640 0.000 0.000 0.235 41 D C -0.921 175.302 176.300 -0.128 0.000 1.175 41 D CA 1.143 55.034 54.000 -0.182 0.000 0.683 41 D CB -0.806 40.023 40.800 0.049 0.000 1.008 41 D HN 0.207 nan 8.370 nan 0.000 0.416 42 K N 1.220 121.393 120.400 -0.378 0.000 2.507 42 K HA 0.388 4.708 4.320 0.000 0.000 0.251 42 K C -1.014 175.450 176.600 -0.227 0.000 0.943 42 K CA -0.775 55.396 56.287 -0.194 0.000 0.794 42 K CB 0.933 33.298 32.500 -0.226 0.000 1.188 42 K HN -0.019 nan 8.250 nan 0.000 0.428 43 Y N 2.100 122.454 120.300 0.090 0.000 2.335 43 Y HA 0.326 4.876 4.550 0.000 0.000 0.323 43 Y C -0.622 175.254 175.900 -0.041 0.000 1.224 43 Y CA -0.039 58.182 58.100 0.202 0.000 1.241 43 Y CB 1.029 39.627 38.460 0.230 0.000 1.235 43 Y HN 0.397 nan 8.280 nan 0.000 0.492 44 Y N 2.671 123.219 120.300 0.414 0.000 2.329 44 Y HA 0.565 5.115 4.550 0.000 0.000 0.328 44 Y C -0.816 175.296 175.900 0.353 0.000 0.992 44 Y CA -0.777 57.538 58.100 0.358 0.000 1.151 44 Y CB 1.146 39.806 38.460 0.333 0.000 1.150 44 Y HN 0.312 nan 8.280 nan 0.000 0.450 45 I N 3.941 124.784 120.570 0.455 0.000 2.447 45 I HA 0.232 4.402 4.170 0.000 0.000 0.287 45 I C -1.215 175.139 176.117 0.394 0.000 1.023 45 I CA -1.006 60.516 61.300 0.369 0.000 1.083 45 I CB 1.802 39.954 38.000 0.254 0.000 1.245 45 I HN 0.582 nan 8.210 nan 0.000 0.434 46 Y N 7.442 127.924 120.300 0.304 0.000 2.353 46 Y HA 0.331 4.881 4.550 0.000 0.000 0.340 46 Y C 0.530 176.490 175.900 0.100 0.000 0.972 46 Y CA -0.303 57.913 58.100 0.194 0.000 1.157 46 Y CB 0.687 39.268 38.460 0.202 0.000 1.157 46 Y HN 0.780 nan 8.280 nan 0.000 0.495 47 N N 4.744 123.194 118.700 -0.417 0.000 2.729 47 N HA -0.238 4.503 4.740 0.000 0.000 0.259 47 N C 0.802 176.207 175.510 -0.176 0.000 1.119 47 N CA 0.708 53.468 53.050 -0.483 0.000 0.679 47 N CB -0.284 37.631 38.487 -0.954 0.000 0.892 47 N HN 0.981 nan 8.380 nan 0.000 0.558 48 E N 0.854 121.022 120.200 -0.053 0.000 2.110 48 E HA -0.241 4.109 4.350 0.000 0.000 0.193 48 E C 1.427 178.024 176.600 -0.005 0.000 0.988 48 E CA 1.403 57.805 56.400 0.004 0.000 0.804 48 E CB 0.150 29.872 29.700 0.037 0.000 0.745 48 E HN 0.503 nan 8.360 nan 0.000 0.458 49 K N 0.753 121.141 120.400 -0.019 0.000 2.026 49 K HA -0.168 4.152 4.320 0.000 0.000 0.208 49 K C 2.069 178.675 176.600 0.009 0.000 1.048 49 K CA 1.568 57.849 56.287 -0.009 0.000 0.929 49 K CB -0.244 32.247 32.500 -0.015 0.000 0.713 49 K HN 0.059 nan 8.250 nan 0.000 0.439 50 E N 0.468 120.666 120.200 -0.003 0.000 2.160 50 E HA -0.153 4.197 4.350 0.000 0.000 0.195 50 E C 1.638 178.304 176.600 0.109 0.000 0.991 50 E CA 1.661 58.093 56.400 0.053 0.000 0.810 50 E CB -0.280 29.417 29.700 -0.006 0.000 0.742 50 E HN 0.282 nan 8.360 nan 0.000 0.466 51 S N -0.636 115.104 115.700 0.066 0.000 2.481 51 S HA -0.055 4.415 4.470 0.000 0.000 0.231 51 S C 1.737 176.403 174.600 0.110 0.000 0.996 51 S CA 0.510 58.774 58.200 0.107 0.000 0.942 51 S CB -0.138 63.114 63.200 0.086 0.000 0.768 51 S HN 0.253 nan 8.310 nan 0.000 0.520 52 R N 0.518 121.071 120.500 0.088 0.000 2.312 52 R HA 0.299 4.639 4.340 0.000 0.000 0.205 52 R C 0.428 176.767 176.300 0.064 0.000 0.904 52 R CA -0.055 56.109 56.100 0.106 0.000 1.052 52 R CB 0.128 30.473 30.300 0.076 0.000 1.014 52 R HN 0.351 nan 8.270 nan 0.000 0.503 53 K N 1.839 122.260 120.400 0.036 0.000 2.368 53 K HA 0.087 4.407 4.320 0.000 0.000 0.282 53 K C -0.422 176.040 176.600 -0.231 0.000 1.035 53 K CA -0.072 56.153 56.287 -0.104 0.000 0.973 53 K CB 0.648 33.089 32.500 -0.098 0.000 0.957 53 K HN -0.083 nan 8.250 nan 0.000 0.474 54 R N 3.395 123.713 120.500 -0.304 0.000 2.357 54 R HA 0.249 4.589 4.340 0.000 0.000 0.296 54 R C -0.917 175.122 176.300 -0.435 0.000 1.052 54 R CA -0.368 55.599 56.100 -0.221 0.000 0.988 54 R CB 0.652 30.895 30.300 -0.096 0.000 1.025 54 R HN 0.510 nan 8.270 nan 0.000 0.469 55 Y N -0.631 119.727 120.300 0.095 0.000 2.609 55 Y HA 0.184 4.734 4.550 0.000 0.000 0.342 55 Y C 0.429 176.482 175.900 0.255 0.000 1.058 55 Y CA -0.893 57.297 58.100 0.151 0.000 1.055 55 Y CB 1.901 40.398 38.460 0.062 0.000 1.292 55 Y HN 0.499 nan 8.280 nan 0.000 0.476 56 S N 3.643 119.602 115.700 0.432 0.000 2.552 56 S HA 0.049 4.519 4.470 0.000 0.000 0.289 56 S C -1.547 173.335 174.600 0.469 0.000 1.304 56 S CA -0.946 57.463 58.200 0.348 0.000 1.063 56 S CB 0.487 63.848 63.200 0.269 0.000 0.848 56 S HN 0.502 nan 8.310 nan 0.000 0.499 57 P HA -0.026 nan 4.420 nan 0.000 0.229 57 P C 0.380 177.743 177.300 0.104 0.000 1.160 57 P CA 0.574 63.657 63.100 -0.029 0.000 0.777 57 P CB -0.460 31.251 31.700 0.017 0.000 0.814 58 N N -0.607 118.255 118.700 0.270 0.000 1.161 58 N HA -0.233 4.507 4.740 0.000 0.000 0.111 58 N C 1.037 176.728 175.510 0.302 0.000 0.779 58 N CA 1.823 55.047 53.050 0.291 0.000 0.845 58 N CB -1.780 36.897 38.487 0.317 0.000 1.034 58 N HN -0.128 nan 8.380 nan 0.000 0.629 59 S N -0.627 115.203 115.700 0.216 0.000 2.507 59 S HA -0.102 4.369 4.470 0.000 0.000 0.235 59 S C 1.809 176.372 174.600 -0.061 0.000 0.988 59 S CA 1.362 59.617 58.200 0.092 0.000 0.944 59 S CB -0.642 62.596 63.200 0.064 0.000 0.762 59 S HN 0.697 nan 8.310 nan 0.000 0.526 60 T N -1.435 113.086 114.554 -0.054 0.000 2.962 60 T HA -0.128 4.222 4.350 0.000 0.000 0.270 60 T C 1.496 176.100 174.700 -0.160 0.000 1.088 60 T CA 0.737 62.728 62.100 -0.183 0.000 1.127 60 T CB -0.564 68.115 68.868 -0.316 0.000 0.883 60 T HN 0.465 nan 8.240 nan 0.000 0.493 61 Y N 2.023 122.189 120.300 -0.222 0.000 2.571 61 Y HA 0.219 4.769 4.550 0.000 0.000 0.294 61 Y C 2.095 177.672 175.900 -0.539 0.000 1.141 61 Y CA 0.251 58.185 58.100 -0.275 0.000 1.308 61 Y CB -0.253 38.028 38.460 -0.299 0.000 1.002 61 Y HN 0.167 nan 8.280 nan 0.000 0.551 62 K N 0.038 120.045 120.400 -0.655 0.000 2.211 62 K HA -0.186 4.134 4.320 0.000 0.000 0.204 62 K C 1.850 177.972 176.600 -0.797 0.000 1.047 62 K CA 1.695 57.379 56.287 -1.004 0.000 0.935 62 K CB -0.239 31.447 32.500 -1.357 0.000 0.728 62 K HN 0.386 nan 8.250 nan 0.000 0.452 63 I N -0.036 120.127 120.570 -0.679 0.000 2.151 63 I HA -0.337 3.833 4.170 0.000 0.000 0.243 63 I C 1.833 177.375 176.117 -0.958 0.000 1.080 63 I CA 1.632 62.480 61.300 -0.754 0.000 1.339 63 I CB -0.299 37.142 38.000 -0.932 0.000 1.039 63 I HN 0.156 nan 8.210 nan 0.000 0.409 64 Y N 0.081 119.805 120.300 -0.960 0.000 2.286 64 Y HA -0.088 4.463 4.550 0.000 0.000 0.293 64 Y C 2.338 177.293 175.900 -1.574 0.000 1.124 64 Y CA 0.789 58.072 58.100 -1.362 0.000 1.178 64 Y CB -0.383 37.169 38.460 -1.513 0.000 1.010 64 Y HN 0.051 nan 8.280 nan 0.000 0.536 65 L N -0.724 119.839 121.223 -1.100 0.000 2.083 65 L HA -0.231 4.109 4.340 0.000 0.000 0.209 65 L C 2.664 179.359 176.870 -0.292 0.000 1.083 65 L CA 1.024 55.494 54.840 -0.618 0.000 0.752 65 L CB -0.749 41.005 42.059 -0.509 0.000 0.899 65 L HN 0.257 nan 8.230 nan 0.000 0.433 66 A N -0.333 122.336 122.820 -0.251 0.000 1.877 66 A HA -0.290 4.030 4.320 0.000 0.000 0.216 66 A C 2.241 179.704 177.584 -0.202 0.000 1.186 66 A CA 2.070 54.046 52.037 -0.102 0.000 0.620 66 A CB -0.522 18.442 19.000 -0.061 0.000 0.822 66 A HN 0.344 nan 8.150 nan 0.000 0.443 67 M N -1.000 118.357 119.600 -0.405 0.000 2.108 67 M HA -0.078 4.402 4.480 0.000 0.000 0.261 67 M C 1.555 177.817 176.300 -0.062 0.000 1.066 67 M CA 1.623 56.684 55.300 -0.397 0.000 1.107 67 M CB -0.720 31.427 32.600 -0.755 0.000 1.356 67 M HN 0.335 nan 8.290 nan 0.000 0.406 68 F N -0.501 119.416 119.950 -0.057 0.000 2.186 68 F HA 0.139 4.666 4.527 0.000 0.000 0.299 68 F C 2.518 178.319 175.800 0.002 0.000 1.090 68 F CA 0.941 59.028 58.000 0.145 0.000 1.307 68 F CB -2.043 37.104 39.000 0.246 0.000 1.019 68 F HN 0.266 nan 8.300 nan 0.000 0.489 69 G N 0.226 109.096 108.800 0.116 0.000 2.422 69 G HA2 -0.170 3.790 3.960 0.000 0.000 0.218 69 G HA3 -0.170 3.790 3.960 0.000 0.000 0.218 69 G C 1.862 176.749 174.900 -0.023 0.000 1.146 69 G CA 0.656 45.761 45.100 0.007 0.000 0.769 69 G HN 0.317 nan 8.290 nan 0.000 0.547 70 L N 0.234 121.448 121.223 -0.016 0.000 2.027 70 L HA -0.036 4.305 4.340 0.000 0.000 0.206 70 L C 2.527 179.335 176.870 -0.102 0.000 1.074 70 L CA 1.486 56.304 54.840 -0.036 0.000 0.745 70 L CB -0.367 41.676 42.059 -0.026 0.000 0.898 70 L HN 0.167 nan 8.230 nan 0.000 0.433 71 D N -0.171 120.241 120.400 0.020 0.000 2.178 71 D HA -0.161 4.479 4.640 0.000 0.000 0.201 71 D C 2.083 178.237 176.300 -0.244 0.000 0.980 71 D CA 0.995 55.022 54.000 0.045 0.000 0.842 71 D CB 0.187 41.287 40.800 0.500 0.000 0.948 71 D HN -0.012 nan 8.370 nan 0.000 0.472 72 R N -0.388 119.986 120.500 -0.210 0.000 2.310 72 R HA 0.056 4.396 4.340 0.000 0.000 0.202 72 R C 0.148 176.375 176.300 -0.121 0.000 0.933 72 R CA 0.126 56.090 56.100 -0.227 0.000 1.054 72 R CB -0.439 29.704 30.300 -0.262 0.000 0.985 72 R HN 0.446 nan 8.270 nan 0.000 0.489 73 H N -0.857 118.218 119.070 0.010 0.000 2.899 73 H HA -0.170 4.386 4.556 0.000 0.000 0.282 73 H C 1.286 176.607 175.328 -0.012 0.000 1.198 73 H CA 1.011 57.062 56.048 0.006 0.000 1.140 73 H CB -1.973 27.793 29.762 0.007 0.000 1.317 73 H HN 0.259 nan 8.280 nan 0.000 0.375 74 I N 0.394 120.979 120.570 0.024 0.000 2.315 74 I HA -0.114 4.056 4.170 0.000 0.000 0.248 74 I C 1.690 177.798 176.117 -0.014 0.000 1.117 74 I CA 1.529 62.825 61.300 -0.007 0.000 1.404 74 I CB 0.136 38.107 38.000 -0.050 0.000 1.071 74 I HN 0.216 nan 8.210 nan 0.000 0.419 75 I N -1.672 118.892 120.570 -0.010 0.000 2.934 75 I HA 0.553 4.724 4.170 0.000 0.000 0.306 75 I C -0.972 175.169 176.117 0.039 0.000 1.110 75 I CA -0.866 60.437 61.300 0.005 0.000 1.019 75 I CB 2.100 40.092 38.000 -0.013 0.000 1.227 75 I HN 0.013 nan 8.210 nan 0.000 0.434 76 N N 0.800 119.529 118.700 0.049 0.000 3.344 76 N HA 0.234 4.974 4.740 0.000 0.000 0.296 76 N C -0.202 175.336 175.510 0.046 0.000 1.571 76 N CA -0.183 52.905 53.050 0.062 0.000 0.844 76 N CB 0.232 38.778 38.487 0.098 0.000 1.718 76 N HN 0.730 nan 8.380 nan 0.000 0.589 77 D N -0.709 119.719 120.400 0.046 0.000 2.144 77 D HA -0.170 4.470 4.640 0.000 0.000 0.199 77 D C 1.191 177.509 176.300 0.030 0.000 0.984 77 D CA 1.573 55.594 54.000 0.034 0.000 0.834 77 D CB -0.091 40.730 40.800 0.035 0.000 0.955 77 D HN 0.681 nan 8.370 nan 0.000 0.465 78 E N 0.137 120.356 120.200 0.033 0.000 2.112 78 E HA -0.040 4.310 4.350 0.000 0.000 0.190 78 E C -0.295 176.322 176.600 0.029 0.000 0.979 78 E CA 0.587 57.003 56.400 0.028 0.000 0.814 78 E CB 0.158 29.874 29.700 0.027 0.000 0.762 78 E HN 0.192 nan 8.360 nan 0.000 0.460 79 N N -0.868 117.852 118.700 0.034 0.000 2.599 79 N HA 0.085 4.825 4.740 0.000 0.000 0.283 79 N C -1.263 174.273 175.510 0.043 0.000 1.160 79 N CA 0.220 53.293 53.050 0.037 0.000 0.869 79 N CB 1.262 39.770 38.487 0.035 0.000 1.448 79 N HN -0.035 nan 8.380 nan 0.000 0.535 80 S N 1.856 117.587 115.700 0.052 0.000 2.749 80 S HA 0.371 4.841 4.470 0.000 0.000 0.246 80 S C 0.262 174.943 174.600 0.136 0.000 1.023 80 S CA -0.558 57.690 58.200 0.080 0.000 1.012 80 S CB 0.083 63.331 63.200 0.080 0.000 0.942 80 S HN 0.436 nan 8.310 nan 0.000 0.531 81 R N 1.128 121.690 120.500 0.102 0.000 2.438 81 R HA 0.576 4.916 4.340 0.000 0.000 0.287 81 R C -0.415 175.977 176.300 0.154 0.000 1.077 81 R CA 0.380 56.559 56.100 0.131 0.000 1.034 81 R CB 0.607 30.962 30.300 0.092 0.000 0.993 81 R HN 0.355 nan 8.270 nan 0.000 0.459 82 M N 0.899 120.645 119.600 0.242 0.000 2.393 82 M HA 0.247 4.727 4.480 0.000 0.000 0.299 82 M C -0.577 175.946 176.300 0.372 0.000 1.103 82 M CA -0.576 54.879 55.300 0.258 0.000 0.910 82 M CB 2.663 35.410 32.600 0.246 0.000 1.659 82 M HN 0.519 nan 8.290 nan 0.000 0.445 83 S N 1.393 117.247 115.700 0.257 0.000 2.564 83 S HA 0.185 4.655 4.470 0.000 0.000 0.278 83 S C -1.053 173.654 174.600 0.179 0.000 1.333 83 S CA -0.345 57.983 58.200 0.214 0.000 1.048 83 S CB 0.437 63.699 63.200 0.103 0.000 0.900 83 S HN 0.554 nan 8.310 nan 0.000 0.505 84 W N 4.429 125.684 121.300 -0.075 0.000 2.266 84 W HA 0.264 4.924 4.660 0.000 0.000 0.317 84 W C 0.811 177.102 176.519 -0.381 0.000 1.310 84 W CA -1.102 56.010 57.345 -0.388 0.000 1.207 84 W CB 0.193 29.542 29.460 -0.186 0.000 1.199 84 W HN 0.730 nan 8.180 nan 0.000 0.544 85 N N 3.144 121.383 118.700 -0.768 0.000 2.383 85 N HA -0.074 4.667 4.740 0.000 0.000 0.192 85 N C 0.059 175.096 175.510 -0.788 0.000 1.141 85 N CA 0.809 53.505 53.050 -0.590 0.000 0.851 85 N CB -0.719 37.544 38.487 -0.372 0.000 0.976 85 N HN 0.827 nan 8.380 nan 0.000 0.465 86 H N -2.432 115.490 119.070 -1.914 0.000 3.636 86 H HA -0.152 4.404 4.556 0.000 0.000 0.179 86 H C -0.343 174.433 175.328 -0.920 0.000 0.968 86 H CA 1.143 56.010 56.048 -1.968 0.000 1.220 86 H CB -1.541 27.658 29.762 -0.938 0.000 1.023 86 H HN 0.396 nan 8.280 nan 0.000 0.366 87 K N 1.959 122.040 120.400 -0.531 0.000 2.412 87 K HA 0.010 4.331 4.320 0.000 0.000 0.284 87 K C -0.014 176.621 176.600 0.058 0.000 1.046 87 K CA -0.225 55.950 56.287 -0.187 0.000 0.999 87 K CB 0.363 32.718 32.500 -0.242 0.000 0.941 87 K HN 0.388 nan 8.250 nan 0.000 0.474 88 H N 4.694 123.749 119.070 -0.026 0.000 2.848 88 H HA 0.038 4.594 4.556 0.000 0.000 0.317 88 H C -1.112 174.089 175.328 -0.212 0.000 1.046 88 H CA 0.233 56.325 56.048 0.074 0.000 1.470 88 H CB 0.225 30.022 29.762 0.058 0.000 1.483 88 H HN 0.522 nan 8.280 nan 0.000 0.548 89 Y N 5.339 125.425 120.300 -0.355 0.000 2.496 89 Y HA 0.207 4.757 4.550 0.000 0.000 0.331 89 Y C -1.261 174.165 175.900 -0.790 0.000 1.140 89 Y CA -2.358 55.526 58.100 -0.361 0.000 1.166 89 Y CB 1.378 39.882 38.460 0.073 0.000 1.249 89 Y HN 0.563 nan 8.280 nan 0.000 0.479 90 P HA -0.017 nan 4.420 nan 0.000 0.245 90 P C -0.859 176.014 177.300 -0.711 0.000 1.212 90 P CA 0.901 63.593 63.100 -0.680 0.000 0.774 90 P CB 0.032 31.273 31.700 -0.764 0.000 0.999 91 F N -0.081 119.715 119.950 -0.256 0.000 2.493 91 F HA 0.333 4.861 4.527 0.000 0.000 0.329 91 F C 1.246 176.972 175.800 -0.123 0.000 1.126 91 F CA -1.198 56.654 58.000 -0.247 0.000 0.937 91 F CB 0.693 39.404 39.000 -0.481 0.000 1.146 91 F HN -0.380 nan 8.300 nan 0.000 0.442 92 D N 1.975 122.433 120.400 0.097 0.000 2.182 92 D HA -0.162 4.478 4.640 0.000 0.000 0.201 92 D C 2.131 178.470 176.300 0.065 0.000 0.986 92 D CA 1.515 55.543 54.000 0.047 0.000 0.847 92 D CB -0.102 40.721 40.800 0.038 0.000 0.942 92 D HN 0.638 nan 8.370 nan 0.000 0.467 93 A N 0.059 122.963 122.820 0.140 0.000 2.070 93 A HA -0.163 4.157 4.320 0.000 0.000 0.220 93 A C 1.594 179.366 177.584 0.312 0.000 1.159 93 A CA 0.843 52.988 52.037 0.179 0.000 0.656 93 A CB -0.768 18.346 19.000 0.189 0.000 0.800 93 A HN 0.233 nan 8.150 nan 0.000 0.453 94 W N 0.007 121.322 121.300 0.025 0.000 2.863 94 W HA 0.188 4.849 4.660 0.000 0.000 0.258 94 W C 0.318 176.845 176.519 0.014 0.000 1.298 94 W CA -0.224 57.158 57.345 0.061 0.000 1.451 94 W CB -0.349 29.143 29.460 0.053 0.000 1.107 94 W HN 0.228 nan 8.180 nan 0.000 0.641 95 N N 1.896 120.523 118.700 -0.120 0.000 3.052 95 N HA 0.079 4.820 4.740 0.000 0.000 0.302 95 N C -0.243 174.360 175.510 -1.512 0.000 1.332 95 N CA 0.289 52.656 53.050 -1.139 0.000 1.129 95 N CB -0.433 37.610 38.487 -0.741 0.000 1.436 95 N HN 0.332 nan 8.380 nan 0.000 0.536 96 K N -2.133 117.799 120.400 -0.779 0.000 2.658 96 K HA 0.265 4.585 4.320 0.000 0.000 0.293 96 K C -0.787 175.926 176.600 0.189 0.000 1.026 96 K CA -0.910 55.245 56.287 -0.219 0.000 0.871 96 K CB 1.471 33.897 32.500 -0.124 0.000 1.524 96 K HN -0.100 nan 8.250 nan 0.000 0.400 97 E N 1.154 121.495 120.200 0.237 0.000 2.534 97 E HA -0.088 4.262 4.350 0.000 0.000 0.264 97 E C -0.753 175.960 176.600 0.188 0.000 0.981 97 E CA 0.534 57.104 56.400 0.284 0.000 0.948 97 E CB 0.579 30.389 29.700 0.183 0.000 0.934 97 E HN 0.341 nan 8.360 nan 0.000 0.459 98 Q N 2.628 122.537 119.800 0.182 0.000 2.413 98 Q HA 0.270 4.610 4.340 0.000 0.000 0.276 98 Q C -0.938 175.018 176.000 -0.073 0.000 1.099 98 Q CA -0.837 54.913 55.803 -0.089 0.000 0.814 98 Q CB 1.972 30.457 28.738 -0.421 0.000 1.379 98 Q HN 0.660 nan 8.270 nan 0.000 0.436 99 D N -0.334 119.943 120.400 -0.206 0.000 2.621 99 D HA 0.188 4.828 4.640 0.000 0.000 0.255 99 D C 0.751 176.765 176.300 -0.477 0.000 1.122 99 D CA -0.820 53.076 54.000 -0.174 0.000 1.096 99 D CB 0.619 41.377 40.800 -0.069 0.000 1.282 99 D HN 0.342 nan 8.370 nan 0.000 0.619 100 L N 0.323 121.380 121.223 -0.277 0.000 2.046 100 L HA -0.085 4.255 4.340 0.000 0.000 0.208 100 L C 1.392 178.084 176.870 -0.297 0.000 1.077 100 L CA 1.872 56.513 54.840 -0.331 0.000 0.747 100 L CB -1.066 40.953 42.059 -0.066 0.000 0.896 100 L HN 0.330 nan 8.230 nan 0.000 0.432 101 N N -0.589 117.995 118.700 -0.192 0.000 2.084 101 N HA -0.164 4.576 4.740 0.000 0.000 0.190 101 N C 1.883 177.288 175.510 -0.175 0.000 1.030 101 N CA 2.114 55.081 53.050 -0.138 0.000 0.849 101 N CB -0.811 37.623 38.487 -0.088 0.000 1.012 101 N HN 0.639 nan 8.380 nan 0.000 0.423 102 T N -1.403 113.018 114.554 -0.223 0.000 2.821 102 T HA 0.095 4.445 4.350 0.000 0.000 0.267 102 T C 2.006 176.519 174.700 -0.312 0.000 1.046 102 T CA 1.202 63.170 62.100 -0.220 0.000 1.139 102 T CB -0.358 68.396 68.868 -0.189 0.000 0.871 102 T HN 0.151 nan 8.240 nan 0.000 0.454 103 A N 1.215 123.711 122.820 -0.539 0.000 1.930 103 A HA 0.140 4.460 4.320 0.000 0.000 0.217 103 A C 2.362 179.818 177.584 -0.214 0.000 1.175 103 A CA 1.844 53.481 52.037 -0.667 0.000 0.627 103 A CB -0.765 17.277 19.000 -1.598 0.000 0.815 103 A HN 0.502 nan 8.150 nan 0.000 0.443 104 M N -0.452 119.075 119.600 -0.122 0.000 2.156 104 M HA -0.107 4.374 4.480 0.000 0.000 0.264 104 M C 2.206 178.469 176.300 -0.062 0.000 1.067 104 M CA 2.111 57.408 55.300 -0.004 0.000 1.131 104 M CB -0.458 32.136 32.600 -0.011 0.000 1.368 104 M HN 0.588 nan 8.290 nan 0.000 0.416 105 Q N -0.493 119.259 119.800 -0.081 0.000 2.119 105 Q HA -0.158 4.182 4.340 0.000 0.000 0.201 105 Q C 0.756 176.732 176.000 -0.040 0.000 0.972 105 Q CA 1.507 57.277 55.803 -0.056 0.000 0.847 105 Q CB -0.008 28.692 28.738 -0.064 0.000 0.903 105 Q HN 0.494 nan 8.270 nan 0.000 0.433 106 N N -0.164 118.504 118.700 -0.054 0.000 2.230 106 N HA 0.029 4.770 4.740 0.000 0.000 0.202 106 N C -0.483 175.063 175.510 0.060 0.000 1.119 106 N CA 0.369 53.431 53.050 0.020 0.000 0.851 106 N CB 0.981 39.497 38.487 0.049 0.000 0.990 106 N HN 0.069 nan 8.380 nan 0.000 0.497 107 S N 0.319 115.999 115.700 -0.033 0.000 3.631 107 S HA -0.144 4.326 4.470 0.000 0.000 0.366 107 S C -0.115 174.369 174.600 -0.192 0.000 0.993 107 S CA -0.061 58.116 58.200 -0.037 0.000 1.167 107 S CB -1.427 61.807 63.200 0.056 0.000 0.909 107 S HN 0.121 nan 8.310 nan 0.000 0.478 108 V N 3.780 123.385 119.914 -0.515 0.000 2.397 108 V HA 0.106 4.226 4.120 0.000 0.000 0.262 108 V C 1.630 177.241 176.094 -0.806 0.000 1.047 108 V CA -0.266 61.243 62.300 -1.318 0.000 1.003 108 V CB 0.822 31.801 31.823 -1.407 0.000 1.037 108 V HN 0.543 nan 8.190 nan 0.000 0.480 109 N N 5.285 123.508 118.700 -0.794 0.000 2.104 109 N HA -0.176 4.564 4.740 0.000 0.000 0.190 109 N C 1.798 177.315 175.510 0.011 0.000 1.024 109 N CA 1.909 54.879 53.050 -0.133 0.000 0.853 109 N CB -0.136 38.388 38.487 0.061 0.000 1.008 109 N HN 0.946 nan 8.380 nan 0.000 0.424 110 W N 0.183 121.400 121.300 -0.139 0.000 2.374 110 W HA -0.133 4.527 4.660 0.000 0.000 0.288 110 W C 1.836 178.369 176.519 0.023 0.000 1.218 110 W CA 0.122 57.478 57.345 0.019 0.000 1.245 110 W CB -1.287 28.221 29.460 0.081 0.000 1.126 110 W HN 0.030 nan 8.180 nan 0.000 0.545 111 Y N 1.183 121.152 120.300 -0.553 0.000 2.145 111 Y HA -0.207 4.343 4.550 0.000 0.000 0.286 111 Y C 2.324 177.955 175.900 -0.448 0.000 1.145 111 Y CA 2.496 60.205 58.100 -0.651 0.000 1.148 111 Y CB -1.069 36.693 38.460 -1.164 0.000 0.981 111 Y HN -0.207 nan 8.280 nan 0.000 0.507 112 F N 0.434 120.378 119.950 -0.009 0.000 2.325 112 F HA -0.061 4.466 4.527 0.000 0.000 0.299 112 F C 2.188 178.000 175.800 0.019 0.000 1.090 112 F CA 1.371 59.342 58.000 -0.048 0.000 1.392 112 F CB -0.484 38.462 39.000 -0.090 0.000 1.053 112 F HN 0.075 nan 8.300 nan 0.000 0.521 113 E N 0.103 120.482 120.200 0.299 0.000 2.077 113 E HA -0.225 4.125 4.350 0.000 0.000 0.193 113 E C 2.250 178.953 176.600 0.172 0.000 0.989 113 E CA 0.986 57.571 56.400 0.307 0.000 0.800 113 E CB -0.198 29.683 29.700 0.302 0.000 0.746 113 E HN 0.277 nan 8.360 nan 0.000 0.452 114 R N 0.740 121.303 120.500 0.105 0.000 2.096 114 R HA -0.138 4.202 4.340 0.000 0.000 0.235 114 R C 2.247 178.523 176.300 -0.041 0.000 1.127 114 R CA 1.120 57.243 56.100 0.038 0.000 0.968 114 R CB -0.152 30.169 30.300 0.033 0.000 0.861 114 R HN 0.165 nan 8.270 nan 0.000 0.440 115 I N -0.399 120.092 120.570 -0.131 0.000 2.113 115 I HA -0.302 3.869 4.170 0.000 0.000 0.238 115 I C 2.516 178.642 176.117 0.014 0.000 1.070 115 I CA 1.506 62.741 61.300 -0.109 0.000 1.332 115 I CB -0.491 37.408 38.000 -0.170 0.000 1.044 115 I HN 0.241 nan 8.210 nan 0.000 0.402 116 S N 0.541 116.279 115.700 0.063 0.000 2.383 116 S HA -0.227 4.243 4.470 0.000 0.000 0.229 116 S C 1.610 176.288 174.600 0.130 0.000 1.030 116 S CA 1.819 60.097 58.200 0.130 0.000 1.002 116 S CB -0.364 62.954 63.200 0.196 0.000 0.829 116 S HN 0.365 nan 8.310 nan 0.000 0.467 117 D N 0.915 121.383 120.400 0.113 0.000 2.309 117 D HA -0.042 4.598 4.640 0.000 0.000 0.212 117 D C 1.807 178.171 176.300 0.106 0.000 0.968 117 D CA 0.828 54.891 54.000 0.105 0.000 0.882 117 D CB -0.217 40.642 40.800 0.097 0.000 0.918 117 D HN 0.604 nan 8.370 nan 0.000 0.503 118 Q N -0.461 119.390 119.800 0.084 0.000 2.319 118 Q HA 0.209 4.549 4.340 0.000 0.000 0.202 118 Q C 0.263 176.307 176.000 0.074 0.000 0.896 118 Q CA 0.033 55.874 55.803 0.064 0.000 0.942 118 Q CB 1.065 29.817 28.738 0.022 0.000 1.083 118 Q HN 0.261 nan 8.270 nan 0.000 0.510 119 I N 2.722 123.373 120.570 0.135 0.000 2.315 119 I HA 0.228 4.398 4.170 0.000 0.000 0.291 119 I C -2.228 174.052 176.117 0.272 0.000 1.006 119 I CA -2.462 58.929 61.300 0.152 0.000 1.265 119 I CB 1.103 39.248 38.000 0.242 0.000 1.387 119 I HN -0.185 nan 8.210 nan 0.000 0.475 120 P HA 0.039 nan 4.420 nan 0.000 0.268 120 P C 0.536 177.890 177.300 0.090 0.000 1.204 120 P CA -0.275 62.910 63.100 0.141 0.000 0.768 120 P CB 0.772 32.518 31.700 0.077 0.000 0.842 121 K N 2.731 123.035 120.400 -0.160 0.000 2.059 121 K HA -0.270 4.050 4.320 0.000 0.000 0.212 121 K C 1.297 177.714 176.600 -0.305 0.000 1.050 121 K CA 1.981 57.881 56.287 -0.644 0.000 0.927 121 K CB -0.182 31.867 32.500 -0.752 0.000 0.714 121 K HN 0.335 nan 8.250 nan 0.000 0.447 122 N N -0.482 118.128 118.700 -0.151 0.000 2.244 122 N HA -0.156 4.584 4.740 0.000 0.000 0.183 122 N C 1.386 176.849 175.510 -0.079 0.000 1.016 122 N CA 1.000 53.985 53.050 -0.108 0.000 0.866 122 N CB -0.266 38.182 38.487 -0.066 0.000 0.980 122 N HN 0.301 nan 8.380 nan 0.000 0.430 123 Y N 1.261 121.484 120.300 -0.129 0.000 2.114 123 Y HA -0.197 4.353 4.550 0.000 0.000 0.284 123 Y C 2.167 177.944 175.900 -0.206 0.000 1.143 123 Y CA 1.696 59.711 58.100 -0.141 0.000 1.135 123 Y CB -0.672 37.727 38.460 -0.101 0.000 0.980 123 Y HN -0.021 nan 8.280 nan 0.000 0.499 124 T N 0.911 115.429 114.554 -0.059 0.000 2.746 124 T HA -0.217 4.133 4.350 0.000 0.000 0.267 124 T C 2.101 176.672 174.700 -0.215 0.000 1.039 124 T CA 1.504 63.508 62.100 -0.160 0.000 1.142 124 T CB -0.832 68.141 68.868 0.174 0.000 0.866 124 T HN 0.521 nan 8.240 nan 0.000 0.444 125 A N 1.256 123.962 122.820 -0.191 0.000 1.908 125 A HA -0.151 4.170 4.320 0.000 0.000 0.218 125 A C 2.569 180.055 177.584 -0.163 0.000 1.181 125 A CA 2.169 54.110 52.037 -0.161 0.000 0.627 125 A CB -1.299 17.605 19.000 -0.160 0.000 0.818 125 A HN 0.468 nan 8.150 nan 0.000 0.445 126 T N -0.087 114.331 114.554 -0.226 0.000 2.708 126 T HA -0.149 4.201 4.350 0.000 0.000 0.266 126 T C 2.143 176.700 174.700 -0.239 0.000 1.037 126 T CA 1.597 63.557 62.100 -0.233 0.000 1.146 126 T CB -0.256 68.443 68.868 -0.283 0.000 0.865 126 T HN 0.474 nan 8.240 nan 0.000 0.435 127 Q N 0.950 120.522 119.800 -0.380 0.000 2.061 127 Q HA 0.030 4.370 4.340 0.000 0.000 0.204 127 Q C 2.515 178.522 176.000 0.012 0.000 0.984 127 Q CA 1.183 56.856 55.803 -0.217 0.000 0.846 127 Q CB -0.862 27.575 28.738 -0.502 0.000 0.902 127 Q HN 0.483 nan 8.270 nan 0.000 0.421 128 L N 0.527 121.751 121.223 0.002 0.000 2.083 128 L HA -0.163 4.177 4.340 0.000 0.000 0.209 128 L C 2.562 179.479 176.870 0.078 0.000 1.083 128 L CA 1.275 56.174 54.840 0.098 0.000 0.752 128 L CB -0.502 41.603 42.059 0.078 0.000 0.899 128 L HN 0.253 nan 8.230 nan 0.000 0.433 129 K N 0.424 120.832 120.400 0.012 0.000 2.026 129 K HA -0.216 4.104 4.320 0.000 0.000 0.208 129 K C 2.132 178.744 176.600 0.021 0.000 1.048 129 K CA 1.448 57.738 56.287 0.006 0.000 0.929 129 K CB -0.001 32.480 32.500 -0.031 0.000 0.713 129 K HN 0.291 nan 8.250 nan 0.000 0.439 130 Q N 0.130 119.939 119.800 0.016 0.000 2.124 130 Q HA -0.088 4.253 4.340 0.000 0.000 0.202 130 Q C 1.981 178.031 176.000 0.084 0.000 0.977 130 Q CA 1.292 57.117 55.803 0.036 0.000 0.850 130 Q CB 0.061 28.814 28.738 0.025 0.000 0.901 130 Q HN 0.348 nan 8.270 nan 0.000 0.429 131 L N -0.046 121.256 121.223 0.132 0.000 2.492 131 L HA 0.034 4.374 4.340 0.000 0.000 0.223 131 L C -0.219 176.710 176.870 0.099 0.000 1.132 131 L CA 0.055 54.993 54.840 0.163 0.000 0.850 131 L CB -0.271 41.946 42.059 0.263 0.000 0.966 131 L HN 0.297 nan 8.230 nan 0.000 0.454 132 N N -1.134 117.613 118.700 0.080 0.000 2.738 132 N HA -0.302 4.438 4.740 0.000 0.000 0.249 132 N C -0.268 175.249 175.510 0.013 0.000 1.047 132 N CA 0.190 53.267 53.050 0.045 0.000 0.707 132 N CB -1.454 37.049 38.487 0.026 0.000 0.937 132 N HN 0.318 nan 8.380 nan 0.000 0.545 133 Y N 1.474 121.742 120.300 -0.053 0.000 2.620 133 Y HA 0.304 4.854 4.550 0.000 0.000 0.352 133 Y C 1.522 177.370 175.900 -0.086 0.000 1.140 133 Y CA 0.999 59.035 58.100 -0.106 0.000 1.529 133 Y CB -0.377 38.019 38.460 -0.107 0.000 1.321 133 Y HN 0.430 nan 8.280 nan 0.000 0.501 134 G N 4.571 113.233 108.800 -0.231 0.000 2.611 134 G HA2 -0.496 3.464 3.960 0.000 0.000 0.301 134 G HA3 -0.496 3.464 3.960 0.000 0.000 0.301 134 G C 0.846 175.749 174.900 0.005 0.000 1.233 134 G CA 0.703 45.716 45.100 -0.145 0.000 0.993 134 G HN 0.864 nan 8.290 nan 0.000 0.553 135 N N 1.242 119.966 118.700 0.040 0.000 2.467 135 N HA 0.022 4.762 4.740 0.000 0.000 0.184 135 N C 0.977 176.522 175.510 0.057 0.000 1.106 135 N CA 1.367 54.444 53.050 0.045 0.000 0.892 135 N CB -0.206 38.303 38.487 0.036 0.000 0.969 135 N HN 1.005 nan 8.380 nan 0.000 0.454 136 K N -0.989 119.470 120.400 0.098 0.000 3.069 136 K HA -0.217 4.103 4.320 0.000 0.000 0.267 136 K C -0.670 175.946 176.600 0.027 0.000 1.082 136 K CA 0.672 57.006 56.287 0.078 0.000 0.782 136 K CB -1.990 30.540 32.500 0.049 0.000 1.230 136 K HN 0.329 nan 8.250 nan 0.000 0.488 137 N N 1.375 120.098 118.700 0.038 0.000 2.500 137 N HA 0.192 4.932 4.740 0.000 0.000 0.236 137 N C 0.618 176.128 175.510 0.000 0.000 1.022 137 N CA -0.309 52.750 53.050 0.015 0.000 0.935 137 N CB 0.633 39.140 38.487 0.034 0.000 1.147 137 N HN 0.168 nan 8.380 nan 0.000 0.512 138 L N 2.367 123.544 121.223 -0.077 0.000 2.492 138 L HA 0.214 4.554 4.340 0.000 0.000 0.223 138 L C 1.684 178.547 176.870 -0.012 0.000 1.132 138 L CA 0.355 55.082 54.840 -0.188 0.000 0.850 138 L CB -0.754 41.136 42.059 -0.281 0.000 0.966 138 L HN 0.732 nan 8.230 nan 0.000 0.454 139 G N 1.175 109.989 108.800 0.024 0.000 2.611 139 G HA2 -0.455 3.505 3.960 0.000 0.000 0.301 139 G HA3 -0.455 3.505 3.960 0.000 0.000 0.301 139 G C 0.918 175.871 174.900 0.089 0.000 1.233 139 G CA 0.718 45.856 45.100 0.063 0.000 0.993 139 G HN 0.435 nan 8.290 nan 0.000 0.553 140 S N -0.748 115.020 115.700 0.115 0.000 2.603 140 S HA 0.106 4.576 4.470 0.000 0.000 0.229 140 S C 1.152 175.888 174.600 0.228 0.000 0.972 140 S CA 1.314 59.593 58.200 0.132 0.000 0.935 140 S CB -0.340 62.918 63.200 0.097 0.000 0.769 140 S HN 2.051 nan 8.310 nan 0.000 0.536 141 Y N 0.774 121.133 120.300 0.098 0.000 3.389 141 Y HA -0.313 4.237 4.550 0.000 0.000 0.213 141 Y C 0.657 176.736 175.900 0.298 0.000 1.272 141 Y CA 0.564 58.764 58.100 0.167 0.000 1.444 141 Y CB -1.311 37.177 38.460 0.047 0.000 1.445 141 Y HN 0.271 nan 8.280 nan 0.000 0.583 142 K N -0.750 119.763 120.400 0.189 0.000 4.447 142 K HA 0.368 4.688 4.320 0.000 0.000 0.186 142 K C 0.693 177.221 176.600 -0.119 0.000 1.136 142 K CA 0.288 56.601 56.287 0.042 0.000 1.893 142 K CB -0.316 32.195 32.500 0.018 0.000 2.651 142 K HN 0.013 nan 8.250 nan 0.000 0.552 143 S N 2.483 117.962 115.700 -0.368 0.000 3.983 143 S HA 0.066 4.536 4.470 0.000 0.000 0.194 143 S C 0.905 174.896 174.600 -1.016 0.000 1.464 143 S CA -0.298 57.248 58.200 -1.089 0.000 1.021 143 S CB -0.926 61.805 63.200 -0.783 0.000 1.424 143 S HN 0.358 nan 8.310 nan 0.000 0.473 144 Y N -0.462 119.549 120.300 -0.482 0.000 2.497 144 Y HA -0.009 4.541 4.550 0.000 0.000 0.292 144 Y C 1.492 177.321 175.900 -0.119 0.000 1.137 144 Y CA 0.158 58.169 58.100 -0.148 0.000 1.285 144 Y CB -0.890 37.611 38.460 0.070 0.000 0.991 144 Y HN 0.731 nan 8.280 nan 0.000 0.556 145 W N -0.788 120.221 121.300 -0.484 0.000 3.256 145 W HA 0.406 5.066 4.660 0.000 0.000 0.269 145 W C -0.038 176.405 176.519 -0.126 0.000 1.310 145 W CA -0.558 56.550 57.345 -0.395 0.000 1.673 145 W CB -0.047 29.008 29.460 -0.676 0.000 1.115 145 W HN -0.193 nan 8.180 nan 0.000 0.686 146 M N 2.975 122.276 119.600 -0.498 0.000 2.060 146 M HA 0.171 4.651 4.480 0.000 0.000 0.342 146 M C 0.233 176.473 176.300 -0.100 0.000 1.031 146 M CA -0.666 54.471 55.300 -0.272 0.000 0.981 146 M CB 0.368 32.709 32.600 -0.431 0.000 1.376 146 M HN 0.059 nan 8.290 nan 0.000 0.397 147 E N 1.328 121.547 120.200 0.033 0.000 2.199 147 E HA -0.246 4.104 4.350 0.000 0.000 0.208 147 E C -0.387 176.239 176.600 0.042 0.000 1.310 147 E CA 1.127 57.572 56.400 0.075 0.000 0.709 147 E CB -0.818 28.932 29.700 0.083 0.000 1.127 147 E HN 0.841 nan 8.360 nan 0.000 0.354 148 D N -1.943 118.479 120.400 0.037 0.000 3.719 148 D HA 0.274 4.914 4.640 0.000 0.000 0.236 148 D C 1.212 177.555 176.300 0.071 0.000 1.496 148 D CA 0.577 54.598 54.000 0.035 0.000 1.057 148 D CB -0.140 40.654 40.800 -0.010 0.000 1.296 148 D HN -0.064 nan 8.370 nan 0.000 0.627 149 S N -0.367 115.387 115.700 0.090 0.000 2.395 149 S HA 0.058 4.528 4.470 0.000 0.000 0.225 149 S C 0.873 175.535 174.600 0.103 0.000 1.027 149 S CA 0.039 58.294 58.200 0.091 0.000 0.965 149 S CB -0.139 63.117 63.200 0.093 0.000 0.812 149 S HN 0.332 nan 8.310 nan 0.000 0.482 150 L N 2.692 124.000 121.223 0.141 0.000 2.360 150 L HA 0.458 4.798 4.340 0.000 0.000 0.276 150 L C -0.513 176.443 176.870 0.144 0.000 1.121 150 L CA 0.380 55.309 54.840 0.148 0.000 0.845 150 L CB 0.309 42.472 42.059 0.174 0.000 1.143 150 L HN 0.170 nan 8.230 nan 0.000 0.452 151 K N 6.234 126.715 120.400 0.135 0.000 2.498 151 K HA 0.633 4.954 4.320 0.000 0.000 0.254 151 K C -1.509 175.121 176.600 0.050 0.000 0.933 151 K CA -0.697 55.657 56.287 0.112 0.000 0.806 151 K CB 2.691 35.230 32.500 0.065 0.000 1.301 151 K HN 0.601 nan 8.250 nan 0.000 0.432 152 I N 0.995 121.579 120.570 0.023 0.000 2.841 152 I HA 0.252 4.422 4.170 0.000 0.000 0.298 152 I C -0.813 175.309 176.117 0.009 0.000 1.304 152 I CA -0.403 60.810 61.300 -0.144 0.000 1.019 152 I CB 2.299 40.008 38.000 -0.487 0.000 1.282 152 I HN 0.848 nan 8.210 nan 0.000 0.432 153 S N 3.901 119.563 115.700 -0.063 0.000 2.652 153 S HA 0.273 4.744 4.470 0.000 0.000 0.270 153 S C 0.778 175.480 174.600 0.170 0.000 1.243 153 S CA -0.224 58.028 58.200 0.086 0.000 0.999 153 S CB 1.422 64.623 63.200 0.001 0.000 0.973 153 S HN 0.860 nan 8.310 nan 0.000 0.544 154 N N -0.291 118.614 118.700 0.343 0.000 2.061 154 N HA -0.179 4.561 4.740 0.000 0.000 0.193 154 N C 1.726 177.328 175.510 0.154 0.000 1.030 154 N CA 1.320 54.598 53.050 0.381 0.000 0.856 154 N CB -0.290 38.398 38.487 0.335 0.000 1.023 154 N HN 0.611 nan 8.380 nan 0.000 0.424 155 L N 1.505 122.761 121.223 0.055 0.000 2.056 155 L HA -0.079 4.261 4.340 0.000 0.000 0.207 155 L C 1.813 178.578 176.870 -0.174 0.000 1.078 155 L CA 1.701 56.523 54.840 -0.030 0.000 0.749 155 L CB -0.530 41.516 42.059 -0.021 0.000 0.901 155 L HN 0.196 nan 8.230 nan 0.000 0.433 156 E N -1.111 118.875 120.200 -0.356 0.000 2.110 156 E HA -0.224 4.126 4.350 0.000 0.000 0.193 156 E C 2.131 178.538 176.600 -0.320 0.000 0.988 156 E CA 0.976 57.073 56.400 -0.505 0.000 0.804 156 E CB -0.086 29.196 29.700 -0.697 0.000 0.745 156 E HN 0.582 nan 8.360 nan 0.000 0.458 157 Q N 0.205 119.865 119.800 -0.234 0.000 2.096 157 Q HA -0.155 4.185 4.340 0.000 0.000 0.204 157 Q C 2.398 178.382 176.000 -0.027 0.000 0.982 157 Q CA 1.217 56.900 55.803 -0.199 0.000 0.850 157 Q CB -0.089 28.520 28.738 -0.215 0.000 0.901 157 Q HN 0.246 nan 8.270 nan 0.000 0.422 158 V N 0.991 120.927 119.914 0.036 0.000 2.323 158 V HA -0.222 3.899 4.120 0.000 0.000 0.244 158 V C 2.325 178.440 176.094 0.036 0.000 1.041 158 V CA 1.293 63.671 62.300 0.130 0.000 1.025 158 V CB -0.492 31.473 31.823 0.237 0.000 0.656 158 V HN 0.259 nan 8.190 nan 0.000 0.451 159 I N -0.106 120.456 120.570 -0.014 0.000 2.163 159 I HA -0.228 3.943 4.170 0.000 0.000 0.243 159 I C 2.401 178.444 176.117 -0.124 0.000 1.085 159 I CA 1.420 62.670 61.300 -0.083 0.000 1.347 159 I CB -0.475 37.445 38.000 -0.132 0.000 1.044 159 I HN 0.146 nan 8.210 nan 0.000 0.408 160 V N 0.522 120.379 119.914 -0.096 0.000 2.307 160 V HA -0.309 3.811 4.120 0.000 0.000 0.245 160 V C 2.220 178.383 176.094 0.115 0.000 1.045 160 V CA 1.951 64.238 62.300 -0.021 0.000 1.024 160 V CB -0.661 31.104 31.823 -0.098 0.000 0.651 160 V HN 0.383 nan 8.190 nan 0.000 0.449 161 F N 0.832 120.749 119.950 -0.056 0.000 2.102 161 F HA -0.205 4.322 4.527 0.000 0.000 0.298 161 F C 2.684 178.257 175.800 -0.377 0.000 1.105 161 F CA 1.893 59.840 58.000 -0.089 0.000 1.239 161 F CB -0.051 38.931 39.000 -0.030 0.000 0.991 161 F HN 0.001 nan 8.300 nan 0.000 0.474 162 K N 1.162 121.142 120.400 -0.699 0.000 2.032 162 K HA -0.244 4.076 4.320 0.000 0.000 0.209 162 K C 1.497 177.685 176.600 -0.688 0.000 1.048 162 K CA 2.172 57.660 56.287 -1.331 0.000 0.927 162 K CB -0.797 31.012 32.500 -1.151 0.000 0.712 162 K HN 0.442 nan 8.250 nan 0.000 0.441 163 N N 0.353 118.830 118.700 -0.372 0.000 2.142 163 N HA -0.147 4.594 4.740 0.000 0.000 0.186 163 N C 2.017 177.456 175.510 -0.118 0.000 1.023 163 N CA 1.328 54.258 53.050 -0.199 0.000 0.852 163 N CB -0.099 38.328 38.487 -0.101 0.000 0.998 163 N HN 0.205 nan 8.380 nan 0.000 0.424 164 M N 0.264 119.831 119.600 -0.056 0.000 2.108 164 M HA -0.148 4.332 4.480 0.000 0.000 0.261 164 M C 1.540 177.791 176.300 -0.081 0.000 1.066 164 M CA 1.435 56.752 55.300 0.028 0.000 1.107 164 M CB 0.128 32.789 32.600 0.102 0.000 1.356 164 M HN 0.133 nan 8.290 nan 0.000 0.406 165 M N -0.456 118.996 119.600 -0.246 0.000 2.288 165 M HA -0.032 4.448 4.480 0.000 0.000 0.266 165 M C 1.690 177.858 176.300 -0.220 0.000 1.072 165 M CA 1.292 56.420 55.300 -0.286 0.000 1.132 165 M CB -1.012 31.296 32.600 -0.487 0.000 1.386 165 M HN 0.239 nan 8.290 nan 0.000 0.432 166 E N -0.022 120.035 120.200 -0.238 0.000 2.290 166 E HA 0.123 4.473 4.350 0.000 0.000 0.197 166 E C 0.570 177.109 176.600 -0.101 0.000 0.948 166 E CA 0.102 56.401 56.400 -0.168 0.000 0.895 166 E CB 0.159 29.742 29.700 -0.195 0.000 0.865 166 E HN 0.563 nan 8.360 nan 0.000 0.486 167 Q N 1.231 120.976 119.800 -0.092 0.000 2.392 167 Q HA 0.084 4.424 4.340 0.000 0.000 0.262 167 Q C 0.333 176.319 176.000 -0.023 0.000 1.003 167 Q CA 0.095 55.870 55.803 -0.046 0.000 0.888 167 Q CB 0.420 29.139 28.738 -0.032 0.000 1.260 167 Q HN 0.080 nan 8.270 nan 0.000 0.435 168 N N 2.501 121.193 118.700 -0.014 0.000 3.178 168 N HA -0.058 4.683 4.740 0.000 0.000 0.300 168 N C -0.728 174.785 175.510 0.004 0.000 1.242 168 N CA -0.428 52.620 53.050 -0.005 0.000 1.192 168 N CB 0.060 38.544 38.487 -0.004 0.000 1.463 168 N HN 0.456 nan 8.380 nan 0.000 0.539 169 N N 0.237 118.943 118.700 0.009 0.000 2.593 169 N HA -0.032 4.708 4.740 0.000 0.000 0.304 169 N C 1.205 176.701 175.510 -0.023 0.000 1.296 169 N CA -0.187 52.866 53.050 0.006 0.000 0.950 169 N CB -0.180 38.323 38.487 0.028 0.000 1.127 169 N HN 0.230 nan 8.380 nan 0.000 0.587 170 H N -1.854 117.120 119.070 -0.160 0.000 2.551 170 H HA 0.183 4.739 4.556 0.000 0.000 0.266 170 H C -0.478 174.730 175.328 -0.200 0.000 0.977 170 H CA -0.336 55.587 56.048 -0.208 0.000 1.163 170 H CB -0.366 29.219 29.762 -0.294 0.000 1.381 170 H HN 0.318 nan 8.280 nan 0.000 0.581 171 F N 3.263 122.952 119.950 -0.434 0.000 2.443 171 F HA 0.095 4.622 4.527 0.000 0.000 0.353 171 F C 1.254 176.994 175.800 -0.101 0.000 1.101 171 F CA -0.516 57.315 58.000 -0.281 0.000 1.226 171 F CB 0.882 39.727 39.000 -0.259 0.000 1.140 171 F HN 0.109 nan 8.300 nan 0.000 0.557 172 S N 2.741 118.527 115.700 0.144 0.000 2.593 172 S HA 0.157 4.627 4.470 0.000 0.000 0.269 172 S C 0.952 175.589 174.600 0.061 0.000 1.334 172 S CA -0.821 57.432 58.200 0.088 0.000 1.015 172 S CB 1.121 64.375 63.200 0.090 0.000 0.912 172 S HN 0.730 nan 8.310 nan 0.000 0.541 173 K N 1.435 121.858 120.400 0.039 0.000 2.097 173 K HA -0.147 4.173 4.320 0.000 0.000 0.206 173 K C 2.214 178.824 176.600 0.016 0.000 1.049 173 K CA 1.671 57.968 56.287 0.017 0.000 0.933 173 K CB -0.295 32.212 32.500 0.013 0.000 0.717 173 K HN 0.851 nan 8.250 nan 0.000 0.442 174 K N 0.724 121.142 120.400 0.030 0.000 2.148 174 K HA -0.033 4.287 4.320 0.000 0.000 0.204 174 K C 2.164 178.776 176.600 0.021 0.000 1.050 174 K CA 1.314 57.619 56.287 0.029 0.000 0.942 174 K CB -0.157 32.367 32.500 0.041 0.000 0.724 174 K HN 0.023 nan 8.250 nan 0.000 0.446 175 A N 2.120 124.954 122.820 0.024 0.000 1.897 175 A HA -0.095 4.225 4.320 0.000 0.000 0.215 175 A C 1.971 179.531 177.584 -0.040 0.000 1.181 175 A CA 1.407 53.444 52.037 -0.000 0.000 0.620 175 A CB -0.324 18.689 19.000 0.022 0.000 0.821 175 A HN 0.336 nan 8.150 nan 0.000 0.443 176 K N -0.082 120.294 120.400 -0.041 0.000 2.097 176 K HA -0.141 4.179 4.320 0.000 0.000 0.206 176 K C 1.783 178.353 176.600 -0.051 0.000 1.049 176 K CA 1.708 57.951 56.287 -0.073 0.000 0.933 176 K CB -0.307 32.147 32.500 -0.076 0.000 0.717 176 K HN 0.607 nan 8.250 nan 0.000 0.442 177 N N 0.557 119.243 118.700 -0.023 0.000 2.216 177 N HA -0.179 4.561 4.740 0.000 0.000 0.183 177 N C 1.996 177.513 175.510 0.012 0.000 1.017 177 N CA 0.588 53.637 53.050 -0.002 0.000 0.861 177 N CB 0.056 38.548 38.487 0.009 0.000 0.986 177 N HN 0.224 nan 8.380 nan 0.000 0.428 178 Q N 0.820 120.622 119.800 0.003 0.000 2.079 178 Q HA -0.134 4.206 4.340 0.000 0.000 0.200 178 Q C 2.125 178.125 176.000 -0.000 0.000 0.974 178 Q CA 0.950 56.757 55.803 0.006 0.000 0.840 178 Q CB 0.030 28.770 28.738 0.003 0.000 0.898 178 Q HN 0.268 nan 8.270 nan 0.000 0.430 179 L N 0.262 121.470 121.223 -0.025 0.000 1.994 179 L HA -0.148 4.192 4.340 0.000 0.000 0.208 179 L C 2.178 179.060 176.870 0.019 0.000 1.071 179 L CA 2.113 56.929 54.840 -0.041 0.000 0.745 179 L CB -0.872 41.124 42.059 -0.106 0.000 0.892 179 L HN 0.099 nan 8.230 nan 0.000 0.431 180 S N -0.799 114.924 115.700 0.037 0.000 2.365 180 S HA -0.263 4.207 4.470 0.000 0.000 0.225 180 S C 2.139 176.876 174.600 0.228 0.000 1.039 180 S CA 1.628 59.880 58.200 0.087 0.000 1.033 180 S CB -0.702 62.484 63.200 -0.023 0.000 0.887 180 S HN 0.697 nan 8.310 nan 0.000 0.447 181 S N 1.515 117.305 115.700 0.150 0.000 2.382 181 S HA -0.142 4.328 4.470 0.000 0.000 0.228 181 S C 2.085 176.731 174.600 0.078 0.000 1.027 181 S CA 1.780 60.057 58.200 0.130 0.000 0.991 181 S CB -0.497 62.743 63.200 0.067 0.000 0.823 181 S HN 0.681 nan 8.310 nan 0.000 0.469 182 S N 0.757 116.485 115.700 0.047 0.000 2.447 182 S HA 0.113 4.583 4.470 0.000 0.000 0.233 182 S C 1.635 176.245 174.600 0.017 0.000 1.006 182 S CA 0.775 58.979 58.200 0.007 0.000 0.957 182 S CB -0.561 62.629 63.200 -0.016 0.000 0.773 182 S HN 0.588 nan 8.310 nan 0.000 0.507 183 L N 0.541 121.813 121.223 0.082 0.000 2.567 183 L HA 0.392 4.732 4.340 0.000 0.000 0.225 183 L C 0.560 177.486 176.870 0.094 0.000 1.119 183 L CA -0.353 54.547 54.840 0.099 0.000 0.871 183 L CB -0.212 41.934 42.059 0.145 0.000 1.036 183 L HN 0.285 nan 8.230 nan 0.000 0.459 184 L N 0.649 121.891 121.223 0.031 0.000 2.513 184 L HA 0.005 4.345 4.340 0.000 0.000 0.272 184 L C 0.730 177.481 176.870 -0.198 0.000 1.187 184 L CA 1.000 55.658 54.840 -0.304 0.000 0.895 184 L CB 0.493 42.378 42.059 -0.291 0.000 1.147 184 L HN 0.027 nan 8.230 nan 0.000 0.483 185 I N 2.840 123.278 120.570 -0.221 0.000 3.443 185 I HA 0.161 4.331 4.170 0.000 0.000 0.277 185 I C 0.447 176.492 176.117 -0.120 0.000 1.169 185 I CA 0.066 61.311 61.300 -0.091 0.000 1.419 185 I CB 0.051 38.076 38.000 0.040 0.000 1.331 185 I HN 0.498 nan 8.210 nan 0.000 0.458 186 K N 1.569 121.867 120.400 -0.170 0.000 2.464 186 K HA 0.508 4.828 4.320 0.000 0.000 0.253 186 K C -0.981 175.442 176.600 -0.294 0.000 0.933 186 K CA -0.696 55.478 56.287 -0.189 0.000 0.801 186 K CB 3.169 35.600 32.500 -0.115 0.000 1.271 186 K HN -0.155 nan 8.250 nan 0.000 0.430 187 K N 2.632 122.856 120.400 -0.294 0.000 2.535 187 K HA 0.290 4.610 4.320 0.000 0.000 0.250 187 K C -1.527 174.896 176.600 -0.295 0.000 0.948 187 K CA -0.452 55.654 56.287 -0.302 0.000 0.796 187 K CB 1.079 33.454 32.500 -0.209 0.000 1.216 187 K HN 0.813 nan 8.250 nan 0.000 0.432 188 N N 1.113 119.600 118.700 -0.356 0.000 3.316 188 N HA 0.196 4.937 4.740 0.000 0.000 0.300 188 N C -0.161 175.238 175.510 -0.184 0.000 1.567 188 N CA -0.785 52.107 53.050 -0.263 0.000 0.821 188 N CB 0.443 38.744 38.487 -0.310 0.000 1.748 188 N HN 0.373 nan 8.380 nan 0.000 0.603 189 E N -0.077 120.053 120.200 -0.116 0.000 2.204 189 E HA -0.051 4.299 4.350 0.000 0.000 0.195 189 E C 0.755 177.339 176.600 -0.026 0.000 0.990 189 E CA 1.383 57.748 56.400 -0.058 0.000 0.821 189 E CB -0.121 29.558 29.700 -0.034 0.000 0.750 189 E HN 0.533 nan 8.360 nan 0.000 0.477 190 K N -0.726 119.666 120.400 -0.013 0.000 2.202 190 K HA 0.102 4.422 4.320 0.000 0.000 0.201 190 K C -0.046 176.672 176.600 0.198 0.000 1.051 190 K CA 0.693 57.045 56.287 0.107 0.000 0.977 190 K CB 0.316 32.939 32.500 0.206 0.000 0.792 190 K HN 0.256 nan 8.250 nan 0.000 0.469 191 Y N -1.373 118.926 120.300 -0.001 0.000 2.677 191 Y HA 0.478 5.028 4.550 0.000 0.000 0.334 191 Y C -1.854 174.042 175.900 -0.007 0.000 1.196 191 Y CA -1.476 56.633 58.100 0.016 0.000 1.059 191 Y CB 1.288 39.760 38.460 0.019 0.000 1.315 191 Y HN -0.202 nan 8.280 nan 0.000 0.455 192 E N 2.321 122.606 120.200 0.141 0.000 2.244 192 E HA 0.535 4.885 4.350 0.000 0.000 0.260 192 E C -2.256 174.388 176.600 0.074 0.000 0.884 192 E CA -0.829 55.557 56.400 -0.024 0.000 0.777 192 E CB 1.796 31.497 29.700 0.002 0.000 1.197 192 E HN 0.792 nan 8.360 nan 0.000 0.416 193 L N 5.206 126.415 121.223 -0.023 0.000 2.307 193 L HA 0.546 4.887 4.340 0.000 0.000 0.284 193 L C -1.711 175.016 176.870 -0.238 0.000 1.023 193 L CA -0.394 54.498 54.840 0.088 0.000 0.810 193 L CB 0.646 42.889 42.059 0.307 0.000 1.231 193 L HN 0.557 nan 8.230 nan 0.000 0.423 194 Y N 3.218 123.424 120.300 -0.157 0.000 2.524 194 Y HA 0.893 5.443 4.550 0.000 0.000 0.344 194 Y C 0.573 176.383 175.900 -0.151 0.000 1.012 194 Y CA -0.383 57.566 58.100 -0.252 0.000 1.068 194 Y CB 2.455 40.495 38.460 -0.699 0.000 1.249 194 Y HN 0.700 nan 8.280 nan 0.000 0.468 195 G N 1.499 110.317 108.800 0.030 0.000 2.328 195 G HA2 0.476 4.437 3.960 0.000 0.000 0.295 195 G HA3 0.476 4.437 3.960 0.000 0.000 0.295 195 G C -2.423 172.397 174.900 -0.133 0.000 1.413 195 G CA -1.030 43.914 45.100 -0.261 0.000 0.817 195 G HN 0.419 nan 8.290 nan 0.000 0.546 196 K N 0.293 120.512 120.400 -0.302 0.000 2.513 196 K HA 0.700 5.020 4.320 0.000 0.000 0.251 196 K C 0.293 176.963 176.600 0.117 0.000 0.939 196 K CA -0.129 56.120 56.287 -0.064 0.000 0.793 196 K CB 1.467 33.842 32.500 -0.209 0.000 1.241 196 K HN 0.999 nan 8.250 nan 0.000 0.431 197 T N -0.120 114.608 114.554 0.289 0.000 2.849 197 T HA 0.768 5.118 4.350 0.000 0.000 0.284 197 T C 0.409 175.230 174.700 0.203 0.000 1.004 197 T CA -0.487 61.808 62.100 0.326 0.000 1.021 197 T CB 1.392 70.394 68.868 0.224 0.000 1.013 197 T HN 0.598 nan 8.240 nan 0.000 0.527 198 G N 0.107 109.078 108.800 0.284 0.000 2.731 198 G HA2 0.574 4.534 3.960 0.000 0.000 0.298 198 G HA3 0.574 4.534 3.960 0.000 0.000 0.298 198 G C -1.188 173.885 174.900 0.289 0.000 1.424 198 G CA -0.782 44.497 45.100 0.298 0.000 1.029 198 G HN 0.837 nan 8.290 nan 0.000 0.518 199 T N 0.564 115.254 114.554 0.227 0.000 2.937 199 T HA 0.653 5.003 4.350 0.000 0.000 0.297 199 T C 0.192 175.018 174.700 0.210 0.000 0.991 199 T CA -0.381 61.818 62.100 0.165 0.000 0.990 199 T CB 1.817 70.751 68.868 0.109 0.000 0.991 199 T HN 0.875 nan 8.240 nan 0.000 0.440 200 G N 2.389 111.312 108.800 0.204 0.000 2.356 200 G HA2 0.725 4.686 3.960 0.000 0.000 0.322 200 G HA3 0.725 4.686 3.960 0.000 0.000 0.322 200 G C -0.761 174.266 174.900 0.210 0.000 1.125 200 G CA -0.551 44.669 45.100 0.199 0.000 0.885 200 G HN 0.737 nan 8.290 nan 0.000 0.467 201 I N 1.810 122.488 120.570 0.179 0.000 2.465 201 I HA 0.363 4.533 4.170 0.000 0.000 0.291 201 I C -0.737 175.438 176.117 0.096 0.000 1.014 201 I CA -0.963 60.423 61.300 0.144 0.000 1.093 201 I CB 2.441 40.516 38.000 0.126 0.000 1.267 201 I HN 0.071 nan 8.210 nan 0.000 0.431 202 V N 5.620 125.577 119.914 0.071 0.000 2.531 202 V HA 0.343 4.463 4.120 0.000 0.000 0.301 202 V C -0.035 176.078 176.094 0.031 0.000 1.034 202 V CA -0.829 61.504 62.300 0.055 0.000 0.865 202 V CB 1.562 33.423 31.823 0.064 0.000 0.995 202 V HN 0.863 nan 8.190 nan 0.000 0.424 203 N N 3.777 122.492 118.700 0.025 0.000 2.714 203 N HA -0.225 4.515 4.740 0.000 0.000 0.252 203 N C 1.240 176.745 175.510 -0.009 0.000 1.014 203 N CA 1.552 54.608 53.050 0.011 0.000 0.735 203 N CB -1.008 37.486 38.487 0.012 0.000 0.924 203 N HN 1.627 nan 8.380 nan 0.000 0.540 204 G N -1.595 107.194 108.800 -0.017 0.000 2.184 204 G HA2 -0.354 3.606 3.960 0.000 0.000 0.264 204 G HA3 -0.354 3.606 3.960 0.000 0.000 0.264 204 G C -0.052 174.773 174.900 -0.126 0.000 0.975 204 G CA 0.928 45.994 45.100 -0.057 0.000 0.642 204 G HN 0.481 nan 8.290 nan 0.000 0.536 205 K N 0.054 120.397 120.400 -0.094 0.000 2.270 205 K HA 0.472 4.792 4.320 0.000 0.000 0.255 205 K C -0.443 176.126 176.600 -0.052 0.000 0.936 205 K CA -0.989 55.223 56.287 -0.125 0.000 0.809 205 K CB 1.453 33.926 32.500 -0.046 0.000 1.131 205 K HN 0.095 nan 8.250 nan 0.000 0.427 206 Y N 2.351 122.660 120.300 0.016 0.000 2.712 206 Y HA -0.096 4.454 4.550 0.000 0.000 0.333 206 Y C 1.598 177.498 175.900 0.001 0.000 1.225 206 Y CA 0.313 58.419 58.100 0.010 0.000 1.499 206 Y CB 0.179 38.635 38.460 -0.006 0.000 1.288 206 Y HN 0.671 nan 8.280 nan 0.000 0.575 207 N N 0.850 119.654 118.700 0.173 0.000 2.082 207 N HA 0.036 4.776 4.740 0.000 0.000 0.228 207 N C -1.030 174.488 175.510 0.014 0.000 1.341 207 N CA -0.063 53.038 53.050 0.084 0.000 0.873 207 N CB 0.400 38.944 38.487 0.095 0.000 1.137 207 N HN 0.565 nan 8.380 nan 0.000 0.505 208 N N -0.102 118.590 118.700 -0.014 0.000 2.905 208 N HA 0.346 5.086 4.740 0.000 0.000 0.255 208 N C -1.697 173.743 175.510 -0.118 0.000 1.199 208 N CA -0.146 52.848 53.050 -0.094 0.000 0.911 208 N CB 1.179 39.726 38.487 0.101 0.000 1.550 208 N HN 0.243 nan 8.380 nan 0.000 0.599 209 G N 1.642 110.232 108.800 -0.349 0.000 2.530 209 G HA2 0.660 4.620 3.960 0.000 0.000 0.316 209 G HA3 0.660 4.620 3.960 0.000 0.000 0.316 209 G C -1.432 173.344 174.900 -0.207 0.000 1.298 209 G CA -0.479 44.493 45.100 -0.214 0.000 0.948 209 G HN 0.338 nan 8.290 nan 0.000 0.486 210 W N 0.815 122.191 121.300 0.126 0.000 2.950 210 W HA 0.699 5.360 4.660 0.000 0.000 0.340 210 W C -1.306 175.380 176.519 0.277 0.000 1.139 210 W CA -0.951 56.523 57.345 0.216 0.000 1.188 210 W CB 2.882 32.460 29.460 0.196 0.000 1.426 210 W HN 0.406 nan 8.180 nan 0.000 0.531 211 F N 3.510 123.732 119.950 0.452 0.000 2.607 211 F HA 0.596 5.123 4.527 0.000 0.000 0.322 211 F C -1.560 174.441 175.800 0.334 0.000 1.176 211 F CA -1.330 56.861 58.000 0.319 0.000 0.977 211 F CB 0.828 39.995 39.000 0.280 0.000 1.242 211 F HN 0.096 nan 8.300 nan 0.000 0.465 212 V N 5.872 125.599 119.914 -0.311 0.000 2.604 212 V HA 1.063 5.183 4.120 0.000 0.000 0.305 212 V C -0.613 175.036 176.094 -0.742 0.000 1.043 212 V CA 0.443 62.504 62.300 -0.399 0.000 0.888 212 V CB 1.087 32.754 31.823 -0.261 0.000 0.995 212 V HN 1.189 nan 8.190 nan 0.000 0.429 213 G N 4.451 112.723 108.800 -0.879 0.000 2.561 213 G HA2 0.677 4.637 3.960 0.000 0.000 0.310 213 G HA3 0.677 4.637 3.960 0.000 0.000 0.310 213 G C -1.665 172.828 174.900 -0.679 0.000 1.292 213 G CA -0.082 44.596 45.100 -0.704 0.000 0.811 213 G HN 1.862 nan 8.290 nan 0.000 0.482 214 Y N -2.163 117.908 120.300 -0.382 0.000 2.597 214 Y HA 0.816 5.367 4.550 0.000 0.000 0.340 214 Y C -1.402 174.655 175.900 0.261 0.000 1.097 214 Y CA -1.675 56.264 58.100 -0.269 0.000 1.037 214 Y CB 1.857 39.757 38.460 -0.933 0.000 1.305 214 Y HN 0.935 nan 8.280 nan 0.000 0.463 215 V N 4.173 124.356 119.914 0.448 0.000 2.709 215 V HA 0.625 4.745 4.120 0.000 0.000 0.308 215 V C -1.327 175.012 176.094 0.408 0.000 1.062 215 V CA -0.999 61.545 62.300 0.408 0.000 0.901 215 V CB 1.639 33.673 31.823 0.353 0.000 1.003 215 V HN 0.807 nan 8.190 nan 0.000 0.425 216 I N 6.755 127.545 120.570 0.366 0.000 2.321 216 I HA 0.469 4.639 4.170 0.000 0.000 0.291 216 I C 0.671 176.950 176.117 0.269 0.000 0.998 216 I CA -0.161 61.316 61.300 0.295 0.000 1.227 216 I CB 1.862 40.024 38.000 0.271 0.000 1.368 216 I HN 0.834 nan 8.210 nan 0.000 0.466 217 T N 1.041 115.748 114.554 0.254 0.000 2.922 217 T HA 0.298 4.648 4.350 0.000 0.000 0.281 217 T C 0.899 175.648 174.700 0.082 0.000 1.005 217 T CA -0.818 61.407 62.100 0.209 0.000 0.982 217 T CB 1.172 70.205 68.868 0.275 0.000 1.158 217 T HN 0.422 nan 8.240 nan 0.000 0.566 218 N N -0.150 118.531 118.700 -0.032 0.000 2.459 218 N HA -0.041 4.699 4.740 0.000 0.000 0.181 218 N C 0.837 176.078 175.510 -0.448 0.000 1.046 218 N CA 0.989 53.871 53.050 -0.280 0.000 0.904 218 N CB -0.228 37.997 38.487 -0.437 0.000 0.964 218 N HN 0.701 nan 8.380 nan 0.000 0.444 219 H N -1.889 117.232 119.070 0.085 0.000 3.058 219 H HA 0.306 4.862 4.556 0.000 0.000 0.266 219 H C -0.564 174.785 175.328 0.036 0.000 1.135 219 H CA -0.341 55.743 56.048 0.061 0.000 1.174 219 H CB 1.048 30.851 29.762 0.068 0.000 1.581 219 H HN -0.034 nan 8.280 nan 0.000 0.553 220 D N -0.249 120.215 120.400 0.107 0.000 2.764 220 D HA 0.179 4.819 4.640 0.000 0.000 0.293 220 D C -1.462 174.788 176.300 -0.083 0.000 1.287 220 D CA -0.739 53.224 54.000 -0.061 0.000 0.768 220 D CB 1.582 42.257 40.800 -0.209 0.000 1.288 220 D HN 0.011 nan 8.370 nan 0.000 0.426 221 K N 1.432 121.670 120.400 -0.270 0.000 2.443 221 K HA 0.508 4.828 4.320 0.000 0.000 0.252 221 K C -1.575 174.835 176.600 -0.317 0.000 0.933 221 K CA -0.581 55.627 56.287 -0.131 0.000 0.792 221 K CB 1.170 33.638 32.500 -0.054 0.000 1.185 221 K HN 0.397 nan 8.250 nan 0.000 0.425 222 Y N 2.405 122.768 120.300 0.105 0.000 2.350 222 Y HA 0.338 4.888 4.550 0.000 0.000 0.338 222 Y C -0.804 175.202 175.900 0.177 0.000 0.961 222 Y CA -0.893 57.322 58.100 0.192 0.000 1.100 222 Y CB 1.306 39.901 38.460 0.223 0.000 1.179 222 Y HN 0.418 nan 8.280 nan 0.000 0.454 223 Y N 3.903 124.436 120.300 0.388 0.000 2.352 223 Y HA 0.549 5.099 4.550 0.000 0.000 0.326 223 Y C -0.297 175.801 175.900 0.330 0.000 1.166 223 Y CA -0.919 57.327 58.100 0.243 0.000 1.182 223 Y CB 1.025 39.534 38.460 0.082 0.000 1.216 223 Y HN 0.513 nan 8.280 nan 0.000 0.474 224 F N -0.433 119.735 119.950 0.363 0.000 2.686 224 F HA 0.949 5.477 4.527 0.000 0.000 0.311 224 F C -1.506 174.410 175.800 0.193 0.000 1.128 224 F CA -1.768 56.355 58.000 0.207 0.000 0.946 224 F CB 1.153 40.295 39.000 0.236 0.000 1.336 224 F HN 0.524 nan 8.300 nan 0.000 0.457 225 A N 0.892 123.906 122.820 0.323 0.000 2.540 225 A HA 0.723 5.044 4.320 0.000 0.000 0.297 225 A C -1.383 176.508 177.584 0.512 0.000 1.056 225 A CA -0.699 51.581 52.037 0.404 0.000 0.700 225 A CB 1.463 20.647 19.000 0.307 0.000 1.280 225 A HN 0.869 nan 8.150 nan 0.000 0.398 226 T N 2.331 117.283 114.554 0.663 0.000 2.794 226 T HA 0.524 4.874 4.350 0.000 0.000 0.280 226 T C -0.617 174.360 174.700 0.462 0.000 0.987 226 T CA -0.120 62.345 62.100 0.608 0.000 0.993 226 T CB 0.570 69.751 68.868 0.520 0.000 0.939 226 T HN 0.632 nan 8.240 nan 0.000 0.449 227 H N 3.266 122.421 119.070 0.141 0.000 2.524 227 H HA 0.593 5.149 4.556 0.000 0.000 0.353 227 H C -1.374 173.848 175.328 -0.177 0.000 1.136 227 H CA -0.867 54.968 56.048 -0.355 0.000 1.193 227 H CB 1.032 30.332 29.762 -0.771 0.000 1.558 227 H HN 0.411 nan 8.280 nan 0.000 0.515 228 L N 3.700 124.345 121.223 -0.963 0.000 2.362 228 L HA 0.184 4.525 4.340 0.000 0.000 0.275 228 L C 1.018 177.282 176.870 -1.009 0.000 0.998 228 L CA -0.471 53.976 54.840 -0.656 0.000 0.820 228 L CB 2.162 44.014 42.059 -0.344 0.000 1.270 228 L HN 0.664 nan 8.230 nan 0.000 0.415 229 S N -0.484 114.852 115.700 -0.607 0.000 2.514 229 S HA 0.268 4.738 4.470 0.000 0.000 0.223 229 S C 0.223 174.726 174.600 -0.162 0.000 1.046 229 S CA -0.256 57.694 58.200 -0.417 0.000 0.914 229 S CB 0.458 63.538 63.200 -0.200 0.000 0.807 229 S HN 0.635 nan 8.310 nan 0.000 0.497 230 D N -0.807 119.531 120.400 -0.103 0.000 2.602 230 D HA 0.545 5.185 4.640 0.000 0.000 0.236 230 D C 0.346 176.641 176.300 -0.008 0.000 1.209 230 D CA 0.087 54.071 54.000 -0.027 0.000 0.831 230 D CB 1.898 42.702 40.800 0.006 0.000 1.478 230 D HN 0.361 nan 8.370 nan 0.000 0.438 231 G N 1.586 110.395 108.800 0.014 0.000 3.110 231 G HA2 -0.211 3.749 3.960 0.000 0.000 0.238 231 G HA3 -0.211 3.749 3.960 0.000 0.000 0.238 231 G C -0.814 174.107 174.900 0.034 0.000 1.647 231 G CA 0.126 45.239 45.100 0.023 0.000 1.146 231 G HN 0.597 nan 8.290 nan 0.000 0.545 232 K N 1.393 121.804 120.400 0.017 0.000 2.606 232 K HA 0.580 4.900 4.320 0.000 0.000 0.196 232 K C -2.783 173.777 176.600 -0.068 0.000 1.048 232 K CA -1.455 54.858 56.287 0.043 0.000 1.017 232 K CB 2.516 35.045 32.500 0.049 0.000 1.413 232 K HN 0.375 nan 8.250 nan 0.000 0.568 233 P HA -0.001 nan 4.420 nan 0.000 0.231 233 P C -0.726 176.412 177.300 -0.271 0.000 1.811 233 P CA -0.085 62.907 63.100 -0.180 0.000 1.051 233 P CB 0.325 31.922 31.700 -0.172 0.000 1.951 234 S N -0.153 115.285 115.700 -0.437 0.000 2.681 234 S HA 0.571 5.041 4.470 0.000 0.000 0.299 234 S C 1.679 176.108 174.600 -0.286 0.000 1.113 234 S CA -0.233 57.607 58.200 -0.600 0.000 1.013 234 S CB 1.272 63.845 63.200 -1.046 0.000 1.076 234 S HN 0.175 nan 8.310 nan 0.000 0.534 235 G N 0.743 109.444 108.800 -0.166 0.000 2.422 235 G HA2 -0.196 3.764 3.960 0.000 0.000 0.218 235 G HA3 -0.196 3.764 3.960 0.000 0.000 0.218 235 G C 1.220 176.072 174.900 -0.080 0.000 1.146 235 G CA 0.870 45.962 45.100 -0.013 0.000 0.769 235 G HN 0.787 nan 8.290 nan 0.000 0.547 236 K N 0.454 120.763 120.400 -0.152 0.000 2.063 236 K HA -0.113 4.207 4.320 0.000 0.000 0.208 236 K C 2.218 178.697 176.600 -0.201 0.000 1.048 236 K CA 1.486 57.669 56.287 -0.174 0.000 0.928 236 K CB -0.356 32.050 32.500 -0.156 0.000 0.713 236 K HN 0.401 nan 8.250 nan 0.000 0.442 237 N N -0.503 118.072 118.700 -0.208 0.000 2.188 237 N HA -0.129 4.611 4.740 0.000 0.000 0.184 237 N C 1.682 177.068 175.510 -0.208 0.000 1.018 237 N CA 0.811 53.739 53.050 -0.205 0.000 0.858 237 N CB -0.033 38.332 38.487 -0.203 0.000 0.989 237 N HN 0.271 nan 8.380 nan 0.000 0.426 238 A N 1.034 123.759 122.820 -0.158 0.000 1.972 238 A HA -0.184 4.136 4.320 0.000 0.000 0.219 238 A C 1.982 179.532 177.584 -0.056 0.000 1.169 238 A CA 1.353 53.348 52.037 -0.070 0.000 0.635 238 A CB -0.520 18.523 19.000 0.072 0.000 0.810 238 A HN 0.535 nan 8.150 nan 0.000 0.446 239 E N -0.064 119.986 120.200 -0.250 0.000 2.046 239 E HA -0.128 4.222 4.350 0.000 0.000 0.190 239 E C 1.927 178.265 176.600 -0.437 0.000 0.982 239 E CA 0.887 56.852 56.400 -0.724 0.000 0.800 239 E CB -0.229 28.801 29.700 -1.116 0.000 0.756 239 E HN 0.601 nan 8.360 nan 0.000 0.449 240 L N 0.677 121.708 121.223 -0.320 0.000 2.013 240 L HA -0.239 4.101 4.340 0.000 0.000 0.212 240 L C 2.621 179.342 176.870 -0.248 0.000 1.073 240 L CA 1.260 55.949 54.840 -0.252 0.000 0.753 240 L CB -0.415 41.518 42.059 -0.210 0.000 0.890 240 L HN 0.281 nan 8.230 nan 0.000 0.432 241 I N -0.938 119.470 120.570 -0.271 0.000 2.226 241 I HA -0.285 3.886 4.170 0.000 0.000 0.245 241 I C 2.640 178.579 176.117 -0.296 0.000 1.100 241 I CA 1.124 62.219 61.300 -0.342 0.000 1.374 241 I CB -0.223 37.454 38.000 -0.539 0.000 1.057 241 I HN 0.179 nan 8.210 nan 0.000 0.413 242 S N 0.377 115.989 115.700 -0.147 0.000 2.365 242 S HA -0.263 4.208 4.470 0.000 0.000 0.225 242 S C 1.878 176.330 174.600 -0.246 0.000 1.039 242 S CA 1.691 59.868 58.200 -0.038 0.000 1.033 242 S CB -0.374 63.039 63.200 0.355 0.000 0.887 242 S HN 0.491 nan 8.310 nan 0.000 0.447 243 E N 0.680 120.743 120.200 -0.228 0.000 2.106 243 E HA -0.075 4.275 4.350 0.000 0.000 0.192 243 E C 2.170 178.609 176.600 -0.269 0.000 0.984 243 E CA 0.749 56.999 56.400 -0.250 0.000 0.806 243 E CB -0.045 29.539 29.700 -0.194 0.000 0.750 243 E HN 0.398 nan 8.360 nan 0.000 0.458 244 K N 0.503 120.747 120.400 -0.260 0.000 2.057 244 K HA -0.100 4.220 4.320 0.000 0.000 0.206 244 K C 2.103 178.530 176.600 -0.288 0.000 1.050 244 K CA 0.957 57.097 56.287 -0.245 0.000 0.935 244 K CB -0.035 32.330 32.500 -0.226 0.000 0.715 244 K HN 0.102 nan 8.250 nan 0.000 0.439 245 I N 1.056 121.398 120.570 -0.381 0.000 2.202 245 I HA -0.287 3.884 4.170 0.000 0.000 0.242 245 I C 2.111 177.972 176.117 -0.428 0.000 1.091 245 I CA 1.109 62.123 61.300 -0.477 0.000 1.368 245 I CB -0.199 37.288 38.000 -0.856 0.000 1.058 245 I HN 0.114 nan 8.210 nan 0.000 0.410 246 L N 0.612 121.578 121.223 -0.428 0.000 2.042 246 L HA -0.257 4.083 4.340 0.000 0.000 0.210 246 L C 2.636 179.293 176.870 -0.355 0.000 1.076 246 L CA 1.500 56.102 54.840 -0.398 0.000 0.749 246 L CB -0.597 41.181 42.059 -0.467 0.000 0.893 246 L HN 0.242 nan 8.230 nan 0.000 0.432 247 K N 0.059 120.269 120.400 -0.316 0.000 2.025 247 K HA -0.231 4.089 4.320 0.000 0.000 0.207 247 K C 2.187 178.663 176.600 -0.207 0.000 1.049 247 K CA 1.373 57.509 56.287 -0.253 0.000 0.933 247 K CB -0.073 32.302 32.500 -0.210 0.000 0.714 247 K HN 0.157 nan 8.250 nan 0.000 0.438 248 E N 0.753 120.828 120.200 -0.207 0.000 2.153 248 E HA -0.168 4.182 4.350 0.000 0.000 0.194 248 E C 1.593 178.097 176.600 -0.160 0.000 0.988 248 E CA 1.174 57.473 56.400 -0.168 0.000 0.811 248 E CB 0.015 29.613 29.700 -0.170 0.000 0.746 248 E HN 0.428 nan 8.360 nan 0.000 0.466 249 M N -1.070 118.411 119.600 -0.198 0.000 2.561 249 M HA 0.099 4.579 4.480 0.000 0.000 0.238 249 M C 1.195 177.386 176.300 -0.181 0.000 1.131 249 M CA 0.772 55.963 55.300 -0.182 0.000 1.046 249 M CB 0.604 33.073 32.600 -0.217 0.000 1.532 249 M HN 0.257 nan 8.290 nan 0.000 0.497 250 G N -0.106 108.585 108.800 -0.182 0.000 2.141 250 G HA2 -0.216 3.744 3.960 0.000 0.000 0.242 250 G HA3 -0.216 3.744 3.960 0.000 0.000 0.242 250 G C 0.573 175.361 174.900 -0.187 0.000 0.982 250 G CA 0.256 45.266 45.100 -0.150 0.000 0.662 250 G HN 0.314 nan 8.290 nan 0.000 0.527 251 V N -0.227 119.507 119.914 -0.299 0.000 2.667 251 V HA 0.050 4.170 4.120 0.000 0.000 0.252 251 V C 2.289 178.204 176.094 -0.300 0.000 1.065 251 V CA 1.772 63.826 62.300 -0.409 0.000 1.083 251 V CB -0.096 31.324 31.823 -0.672 0.000 0.692 251 V HN 0.315 nan 8.190 nan 0.000 0.468 252 L N 0.696 121.731 121.223 -0.313 0.000 2.640 252 L HA 0.265 4.605 4.340 0.000 0.000 0.230 252 L C 0.814 177.634 176.870 -0.083 0.000 1.123 252 L CA -0.068 54.558 54.840 -0.355 0.000 0.900 252 L CB -1.111 40.611 42.059 -0.562 0.000 1.146 252 L HN 0.576 nan 8.230 nan 0.000 0.484 253 N N 0.000 118.671 118.700 -0.048 0.000 1.763 253 N HA 0.000 4.740 4.740 0.000 0.000 0.220 253 N CA 0.000 53.052 53.050 0.004 0.000 0.885 253 N CB 0.000 38.474 38.487 -0.022 0.000 1.341 253 N HN 0.000 nan 8.380 nan 0.000 0.667