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 1w72_1_L DATA FIRST_RESID 1 DATA SEQUENCE SYVLTQPPSX VSVAPGQTAR ITcGGNNIGS RSVHWYQQKP GQAPVLVVYD DATA SEQUENCE DSDRPSGIPE RFSGSNSGNM ATLTISRVEA GDEADYYcQV WDSRHWVFGG DATA SEQUENCE GTDLTLGQPK AAPSVTLFPP SSEELQANKA TLVcLISDFY PGAVTVAWKA DATA SEQUENCE DGSPVKAGVE TTKPSKQSXN NKYAASSYLS LTPEQWKSHR SYScQVTHEG DATA SEQUENCE XXSTVEKTVA P 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.581 174.600 -0.032 0.000 1.055 1 S CA 0.000 58.150 58.200 -0.084 0.000 1.107 1 S CB 0.000 63.141 63.200 -0.098 0.000 0.593 2 Y N 4.907 125.123 120.300 -0.139 0.000 2.316 2 Y HA 0.648 5.198 4.550 0.000 0.000 0.331 2 Y C -0.406 175.452 175.900 -0.071 0.000 1.083 2 Y CA 0.081 58.118 58.100 -0.105 0.000 1.206 2 Y CB 0.951 39.332 38.460 -0.132 0.000 1.195 2 Y HN 0.488 nan 8.280 nan 0.000 0.497 3 V N 7.659 127.179 119.914 -0.657 0.000 2.555 3 V HA 0.415 4.535 4.120 0.000 0.000 0.302 3 V C -0.544 175.288 176.094 -0.437 0.000 1.038 3 V CA -1.055 61.013 62.300 -0.387 0.000 0.887 3 V CB 1.689 33.364 31.823 -0.247 0.000 0.991 3 V HN 0.638 nan 8.190 nan 0.000 0.434 4 L N 3.523 124.653 121.223 -0.155 0.000 2.341 4 L HA 0.641 4.981 4.340 0.000 0.000 0.278 4 L C -0.174 176.693 176.870 -0.004 0.000 1.005 4 L CA -0.232 54.574 54.840 -0.056 0.000 0.818 4 L CB 2.301 44.387 42.059 0.045 0.000 1.259 4 L HN 0.597 nan 8.230 nan 0.000 0.418 5 T N 2.569 117.127 114.554 0.006 0.000 2.786 5 T HA 0.439 4.789 4.350 0.000 0.000 0.283 5 T C -0.551 174.192 174.700 0.073 0.000 0.992 5 T CA -0.588 61.532 62.100 0.032 0.000 0.954 5 T CB 1.473 70.347 68.868 0.011 0.000 0.934 5 T HN 0.471 nan 8.240 nan 0.000 0.440 6 Q N 3.090 122.946 119.800 0.093 0.000 2.342 6 Q HA 0.449 4.789 4.340 0.000 0.000 0.267 6 Q C -2.462 173.594 176.000 0.093 0.000 1.038 6 Q CA -2.372 53.504 55.803 0.123 0.000 0.832 6 Q CB 2.034 30.864 28.738 0.153 0.000 1.323 6 Q HN 0.384 nan 8.270 nan 0.000 0.448 7 P HA 0.074 nan 4.420 nan 0.000 0.271 7 P C -2.240 175.098 177.300 0.064 0.000 1.216 7 P CA -1.211 61.928 63.100 0.065 0.000 0.771 7 P CB 0.725 32.459 31.700 0.058 0.000 0.864 8 P HA -0.069 nan 4.420 nan 0.000 0.223 8 P C 0.654 177.982 177.300 0.046 0.000 1.151 8 P CA 1.130 64.258 63.100 0.047 0.000 0.787 8 P CB 0.434 32.160 31.700 0.043 0.000 0.788 12 S N 3.399 119.112 115.700 0.021 0.000 2.472 12 S HA 0.933 5.403 4.470 0.000 0.000 0.303 12 S C -0.310 174.297 174.600 0.012 0.000 1.099 12 S CA -0.688 57.529 58.200 0.028 0.000 1.077 12 S CB 1.995 65.215 63.200 0.033 0.000 1.031 12 S HN 1.274 nan 8.310 nan 0.000 0.487 13 V N -0.721 119.201 119.914 0.013 0.000 3.188 13 V HA 1.020 5.140 4.120 0.000 0.000 0.305 13 V C -0.504 175.592 176.094 0.002 0.000 1.232 13 V CA -1.380 60.917 62.300 -0.005 0.000 1.043 13 V CB 1.299 33.104 31.823 -0.029 0.000 1.068 13 V HN 0.955 nan 8.190 nan 0.000 0.439 14 A N 2.339 125.154 122.820 -0.009 0.000 2.303 14 A HA 0.940 5.260 4.320 0.000 0.000 0.317 14 A C -2.517 175.053 177.584 -0.022 0.000 1.149 14 A CA -1.955 50.077 52.037 -0.008 0.000 0.822 14 A CB 0.677 19.672 19.000 -0.009 0.000 1.131 14 A HN 0.839 nan 8.150 nan 0.000 0.493 15 P HA 0.267 nan 4.420 nan 0.000 0.271 15 P C 0.817 178.095 177.300 -0.037 0.000 1.216 15 P CA 1.419 64.500 63.100 -0.032 0.000 0.771 15 P CB 1.079 32.762 31.700 -0.028 0.000 0.864 16 G N 1.856 110.626 108.800 -0.050 0.000 2.213 16 G HA2 -0.197 3.763 3.960 0.000 0.000 0.236 16 G HA3 -0.197 3.763 3.960 0.000 0.000 0.236 16 G C 0.198 175.062 174.900 -0.059 0.000 0.991 16 G CA 0.325 45.394 45.100 -0.052 0.000 0.629 16 G HN 0.828 nan 8.290 nan 0.000 0.517 17 Q N 0.611 120.375 119.800 -0.061 0.000 2.249 17 Q HA 0.619 4.959 4.340 0.000 0.000 0.226 17 Q C 0.095 176.038 176.000 -0.095 0.000 0.983 17 Q CA 0.107 55.869 55.803 -0.067 0.000 0.930 17 Q CB 0.651 29.356 28.738 -0.055 0.000 1.193 17 Q HN 0.568 nan 8.270 nan 0.000 0.508 18 T N -1.198 113.297 114.554 -0.098 0.000 2.738 18 T HA 0.652 5.002 4.350 0.000 0.000 0.298 18 T C -0.113 174.508 174.700 -0.132 0.000 0.962 18 T CA -0.627 61.396 62.100 -0.128 0.000 0.972 18 T CB 0.838 69.638 68.868 -0.113 0.000 0.928 18 T HN 0.690 nan 8.240 nan 0.000 0.474 19 A N 4.467 127.186 122.820 -0.169 0.000 2.340 19 A HA 0.702 5.022 4.320 0.000 0.000 0.268 19 A C 0.357 177.823 177.584 -0.197 0.000 1.100 19 A CA -0.952 50.985 52.037 -0.166 0.000 0.803 19 A CB 0.486 19.372 19.000 -0.189 0.000 1.043 19 A HN 0.894 nan 8.150 nan 0.000 0.488 20 R N 1.373 121.775 120.500 -0.163 0.000 2.502 20 R HA 0.507 4.847 4.340 0.000 0.000 0.300 20 R C -1.574 174.637 176.300 -0.147 0.000 0.984 20 R CA -0.258 55.742 56.100 -0.167 0.000 0.882 20 R CB 1.754 31.989 30.300 -0.109 0.000 1.180 20 R HN 0.673 nan 8.270 nan 0.000 0.444 21 I N 2.703 123.144 120.570 -0.215 0.000 2.362 21 I HA 0.253 4.423 4.170 0.000 0.000 0.289 21 I C 0.456 176.577 176.117 0.006 0.000 0.994 21 I CA -0.607 60.619 61.300 -0.123 0.000 1.158 21 I CB 2.114 39.983 38.000 -0.218 0.000 1.315 21 I HN 0.601 nan 8.210 nan 0.000 0.451 22 T N 1.892 116.534 114.554 0.145 0.000 2.929 22 T HA 0.476 4.826 4.350 0.000 0.000 0.284 22 T C -0.575 174.330 174.700 0.341 0.000 1.014 22 T CA -0.746 61.492 62.100 0.229 0.000 1.051 22 T CB 1.798 70.742 68.868 0.125 0.000 1.028 22 T HN 0.660 nan 8.240 nan 0.000 0.485 23 c N 2.925 121.724 118.600 0.333 0.000 2.547 23 c HA 0.779 5.349 4.570 0.000 0.000 0.327 23 c C 0.656 174.829 174.090 0.137 0.000 1.076 23 c CA -0.257 56.201 56.329 0.215 0.000 1.390 23 c CB -0.642 41.936 42.510 0.114 0.000 1.918 23 c HN 1.242 nan 8.230 nan 0.000 0.438 24 G N 3.037 111.891 108.800 0.090 0.000 2.377 24 G HA2 0.713 4.673 3.960 0.000 0.000 0.299 24 G HA3 0.713 4.673 3.960 0.000 0.000 0.299 24 G C -0.076 174.835 174.900 0.018 0.000 1.150 24 G CA 0.122 45.256 45.100 0.057 0.000 0.847 24 G HN 1.455 nan 8.290 nan 0.000 0.501 25 G N 0.676 109.491 108.800 0.024 0.000 2.733 25 G HA2 0.365 4.325 3.960 0.000 0.000 0.297 25 G HA3 0.365 4.325 3.960 0.000 0.000 0.297 25 G C -0.949 173.986 174.900 0.058 0.000 1.452 25 G CA -0.986 44.102 45.100 -0.020 0.000 0.940 25 G HN 0.515 nan 8.290 nan 0.000 0.547 26 N N 1.961 120.668 118.700 0.011 0.000 2.414 26 N HA 0.055 4.795 4.740 0.000 0.000 0.268 26 N C 0.508 176.136 175.510 0.197 0.000 1.286 26 N CA 0.292 53.400 53.050 0.098 0.000 0.896 26 N CB 0.224 38.768 38.487 0.094 0.000 1.093 26 N HN 0.532 nan 8.380 nan 0.000 0.480 27 N N 1.036 119.805 118.700 0.115 0.000 2.716 27 N HA -0.249 4.491 4.740 0.000 0.000 0.250 27 N C 0.877 176.451 175.510 0.106 0.000 1.033 27 N CA 0.302 53.407 53.050 0.091 0.000 0.727 27 N CB -1.204 37.320 38.487 0.062 0.000 0.950 27 N HN 0.666 nan 8.380 nan 0.000 0.541 28 I N -0.527 120.128 120.570 0.142 0.000 2.614 28 I HA -0.143 4.028 4.170 0.000 0.000 0.258 28 I C 2.128 178.295 176.117 0.084 0.000 1.189 28 I CA 1.435 62.822 61.300 0.145 0.000 1.462 28 I CB -0.205 37.892 38.000 0.161 0.000 1.092 28 I HN 0.381 nan 8.210 nan 0.000 0.442 29 G N 0.172 109.014 108.800 0.070 0.000 2.462 29 G HA2 -0.304 3.656 3.960 0.000 0.000 0.220 29 G HA3 -0.304 3.656 3.960 0.000 0.000 0.220 29 G C 1.545 176.467 174.900 0.038 0.000 1.121 29 G CA 0.953 46.086 45.100 0.054 0.000 0.758 29 G HN 0.571 nan 8.290 nan 0.000 0.559 30 S N -0.833 114.881 115.700 0.024 0.000 2.631 30 S HA 0.349 4.819 4.470 0.000 0.000 0.217 30 S C 0.937 175.533 174.600 -0.007 0.000 0.958 30 S CA -0.408 57.794 58.200 0.004 0.000 0.920 30 S CB 0.306 63.500 63.200 -0.011 0.000 0.776 30 S HN 0.368 nan 8.310 nan 0.000 0.517 31 R N 0.465 120.967 120.500 0.004 0.000 2.902 31 R HA 0.601 4.942 4.340 0.000 0.000 0.258 31 R C -0.797 175.540 176.300 0.062 0.000 1.071 31 R CA -0.516 55.587 56.100 0.004 0.000 1.024 31 R CB 1.412 31.680 30.300 -0.053 0.000 1.184 31 R HN 0.152 nan 8.270 nan 0.000 0.492 32 S N 0.963 116.731 115.700 0.112 0.000 2.474 32 S HA 0.284 4.754 4.470 0.000 0.000 0.320 32 S C -0.486 174.254 174.600 0.234 0.000 1.067 32 S CA -0.645 57.650 58.200 0.158 0.000 1.127 32 S CB 0.493 63.821 63.200 0.213 0.000 0.971 32 S HN 0.295 nan 8.310 nan 0.000 0.472 33 V N 6.106 126.095 119.914 0.125 0.000 2.583 33 V HA 0.392 4.512 4.120 0.000 0.000 0.287 33 V C -0.341 175.764 176.094 0.017 0.000 1.051 33 V CA -0.300 62.065 62.300 0.108 0.000 1.010 33 V CB 0.750 32.600 31.823 0.044 0.000 0.988 33 V HN 0.849 nan 8.190 nan 0.000 0.478 34 H N 1.954 121.025 119.070 0.002 0.000 2.622 34 H HA 0.598 5.154 4.556 0.000 0.000 0.363 34 H C -1.303 173.896 175.328 -0.216 0.000 1.151 34 H CA -0.726 55.313 56.048 -0.014 0.000 1.184 34 H CB 1.273 31.059 29.762 0.041 0.000 1.643 34 H HN 0.649 nan 8.280 nan 0.000 0.531 35 W N 1.916 123.165 121.300 -0.085 0.000 2.785 35 W HA 0.511 5.171 4.660 0.000 0.000 0.333 35 W C -1.214 175.133 176.519 -0.287 0.000 1.062 35 W CA -0.590 56.754 57.345 -0.002 0.000 1.233 35 W CB 1.215 30.737 29.460 0.103 0.000 1.413 35 W HN 0.461 nan 8.180 nan 0.000 0.489 36 Y N 1.139 121.774 120.300 0.559 0.000 2.485 36 Y HA 0.410 4.960 4.550 0.000 0.000 0.345 36 Y C -0.068 176.023 175.900 0.319 0.000 0.998 36 Y CA -1.344 56.981 58.100 0.375 0.000 1.059 36 Y CB 2.098 40.746 38.460 0.314 0.000 1.234 36 Y HN 0.277 nan 8.280 nan 0.000 0.461 37 Q N 2.844 122.778 119.800 0.224 0.000 2.333 37 Q HA 0.326 4.666 4.340 0.000 0.000 0.268 37 Q C -1.483 174.474 176.000 -0.073 0.000 1.007 37 Q CA -0.779 54.930 55.803 -0.158 0.000 0.810 37 Q CB 1.613 30.238 28.738 -0.189 0.000 1.264 37 Q HN 0.798 nan 8.270 nan 0.000 0.452 38 Q N 4.246 123.976 119.800 -0.117 0.000 2.347 38 Q HA 0.315 4.655 4.340 0.000 0.000 0.265 38 Q C -1.209 174.746 176.000 -0.075 0.000 1.024 38 Q CA -0.447 55.343 55.803 -0.023 0.000 0.731 38 Q CB 1.175 29.976 28.738 0.105 0.000 1.245 38 Q HN 0.512 nan 8.270 nan 0.000 0.472 39 K N 3.178 123.537 120.400 -0.069 0.000 2.107 39 K HA 0.386 4.706 4.320 0.000 0.000 0.251 39 K C -2.426 174.153 176.600 -0.034 0.000 1.012 39 K CA -1.815 54.437 56.287 -0.057 0.000 0.920 39 K CB 0.295 32.768 32.500 -0.045 0.000 1.033 39 K HN 0.395 nan 8.250 nan 0.000 0.478 40 P HA -0.061 nan 4.420 nan 0.000 0.263 40 P C 0.403 177.687 177.300 -0.027 0.000 1.195 40 P CA 0.936 64.018 63.100 -0.030 0.000 0.762 40 P CB 0.289 31.958 31.700 -0.053 0.000 0.799 41 G N 1.847 110.637 108.800 -0.017 0.000 2.168 41 G HA2 -0.254 3.706 3.960 0.000 0.000 0.263 41 G HA3 -0.254 3.706 3.960 0.000 0.000 0.263 41 G C -0.016 174.873 174.900 -0.018 0.000 0.977 41 G CA -0.139 44.951 45.100 -0.016 0.000 0.659 41 G HN 0.587 nan 8.290 nan 0.000 0.533 42 Q N -0.530 119.258 119.800 -0.020 0.000 2.399 42 Q HA 0.733 5.073 4.340 0.000 0.000 0.276 42 Q C 0.282 176.268 176.000 -0.023 0.000 1.098 42 Q CA -0.390 55.401 55.803 -0.021 0.000 0.827 42 Q CB 2.069 30.794 28.738 -0.021 0.000 1.386 42 Q HN 0.661 nan 8.270 nan 0.000 0.443 43 A N 1.933 124.738 122.820 -0.026 0.000 2.366 43 A HA 0.469 4.789 4.320 0.000 0.000 0.249 43 A C -2.232 175.340 177.584 -0.019 0.000 1.084 43 A CA -0.954 51.061 52.037 -0.036 0.000 0.794 43 A CB -0.454 18.523 19.000 -0.038 0.000 1.034 43 A HN 0.382 nan 8.150 nan 0.000 0.491 44 P HA 0.314 nan 4.420 nan 0.000 0.270 44 P C -0.958 176.393 177.300 0.086 0.000 1.223 44 P CA -0.022 63.102 63.100 0.039 0.000 0.785 44 P CB 0.566 32.257 31.700 -0.014 0.000 0.923 45 V N 2.695 122.697 119.914 0.146 0.000 2.709 45 V HA 0.228 4.348 4.120 0.000 0.000 0.308 45 V C -0.261 175.951 176.094 0.196 0.000 1.062 45 V CA -0.884 61.492 62.300 0.127 0.000 0.901 45 V CB 1.951 33.791 31.823 0.028 0.000 1.003 45 V HN 0.356 nan 8.190 nan 0.000 0.425 46 L N 6.004 127.332 121.223 0.175 0.000 2.361 46 L HA 0.314 4.654 4.340 0.000 0.000 0.278 46 L C 0.879 177.747 176.870 -0.003 0.000 1.113 46 L CA 0.708 55.572 54.840 0.041 0.000 0.849 46 L CB 1.316 43.428 42.059 0.088 0.000 1.155 46 L HN 0.635 nan 8.230 nan 0.000 0.452 47 V N 3.134 123.029 119.914 -0.031 0.000 3.212 47 V HA 0.391 4.512 4.120 0.000 0.000 0.244 47 V C 0.392 176.491 176.094 0.008 0.000 1.151 47 V CA 0.236 62.486 62.300 -0.082 0.000 1.119 47 V CB 0.356 32.041 31.823 -0.230 0.000 0.838 47 V HN 0.408 nan 8.190 nan 0.000 0.470 48 V N 1.811 121.775 119.914 0.083 0.000 2.808 48 V HA 0.623 4.743 4.120 0.000 0.000 0.308 48 V C -1.102 175.045 176.094 0.088 0.000 1.099 48 V CA -0.723 61.623 62.300 0.076 0.000 0.920 48 V CB 1.961 33.866 31.823 0.136 0.000 1.014 48 V HN 0.606 nan 8.190 nan 0.000 0.425 49 Y N 0.655 120.903 120.300 -0.086 0.000 2.545 49 Y HA 0.795 5.346 4.550 0.000 0.000 0.348 49 Y C -0.026 175.670 175.900 -0.340 0.000 1.002 49 Y CA -1.350 56.531 58.100 -0.364 0.000 1.039 49 Y CB 1.366 39.748 38.460 -0.129 0.000 1.271 49 Y HN 0.625 nan 8.280 nan 0.000 0.467 50 D N 2.726 122.838 120.400 -0.479 0.000 2.737 50 D HA -0.221 4.419 4.640 0.000 0.000 0.238 50 D C 0.145 176.370 176.300 -0.125 0.000 1.157 50 D CA 1.848 55.744 54.000 -0.173 0.000 0.694 50 D CB -0.940 39.878 40.800 0.029 0.000 1.021 50 D HN 0.848 nan 8.370 nan 0.000 0.420 51 D N -1.326 119.033 120.400 -0.069 0.000 3.737 51 D HA -0.241 4.399 4.640 0.000 0.000 0.202 51 D C 0.956 177.267 176.300 0.019 0.000 1.425 51 D CA 2.011 56.032 54.000 0.036 0.000 2.310 51 D CB -1.533 39.287 40.800 0.033 0.000 1.268 51 D HN 0.428 nan 8.370 nan 0.000 0.410 52 S N -0.114 115.534 115.700 -0.087 0.000 2.787 52 S HA 0.138 4.608 4.470 0.000 0.000 0.255 52 S C -0.347 174.134 174.600 -0.198 0.000 1.051 52 S CA -0.448 57.691 58.200 -0.101 0.000 1.124 52 S CB 1.607 64.766 63.200 -0.067 0.000 1.104 52 S HN 0.180 nan 8.310 nan 0.000 0.623 53 D N 1.977 122.130 120.400 -0.411 0.000 2.229 53 D HA 0.417 5.058 4.640 0.000 0.000 0.249 53 D C -0.019 175.951 176.300 -0.549 0.000 1.027 53 D CA -0.184 53.457 54.000 -0.598 0.000 0.923 53 D CB 0.996 41.166 40.800 -1.051 0.000 1.174 53 D HN 0.012 nan 8.370 nan 0.000 0.443 54 R N 1.288 121.636 120.500 -0.254 0.000 2.437 54 R HA 0.411 4.751 4.340 0.000 0.000 0.310 54 R C -2.294 174.104 176.300 0.163 0.000 0.955 54 R CA -1.540 54.546 56.100 -0.023 0.000 0.851 54 R CB 1.712 32.019 30.300 0.012 0.000 1.161 54 R HN 0.156 nan 8.270 nan 0.000 0.446 55 P HA -0.039 nan 4.420 nan 0.000 0.270 55 P C -0.445 176.924 177.300 0.115 0.000 1.223 55 P CA -0.227 63.011 63.100 0.230 0.000 0.785 55 P CB 0.716 32.505 31.700 0.148 0.000 0.923 56 S N 0.763 116.516 115.700 0.088 0.000 2.546 56 S HA 0.333 4.803 4.470 0.000 0.000 0.290 56 S C 1.432 176.055 174.600 0.039 0.000 1.290 56 S CA 1.116 59.349 58.200 0.056 0.000 1.069 56 S CB -1.146 62.080 63.200 0.043 0.000 0.846 56 S HN 0.860 nan 8.310 nan 0.000 0.495 57 G N 4.021 112.841 108.800 0.034 0.000 2.254 57 G HA2 -0.191 3.769 3.960 0.000 0.000 0.225 57 G HA3 -0.191 3.769 3.960 0.000 0.000 0.225 57 G C 0.076 174.988 174.900 0.020 0.000 1.003 57 G CA -0.017 45.097 45.100 0.024 0.000 0.622 57 G HN 0.665 nan 8.290 nan 0.000 0.507 58 I N 2.972 123.552 120.570 0.017 0.000 2.416 58 I HA 0.320 4.490 4.170 0.000 0.000 0.288 58 I C -1.717 174.449 176.117 0.081 0.000 1.051 58 I CA -2.780 58.517 61.300 -0.005 0.000 1.375 58 I CB 0.402 38.368 38.000 -0.057 0.000 1.407 58 I HN -0.087 nan 8.210 nan 0.000 0.516 59 P HA 0.049 nan 4.420 nan 0.000 0.266 59 P C 0.689 178.116 177.300 0.212 0.000 1.193 59 P CA -0.018 63.207 63.100 0.208 0.000 0.770 59 P CB 0.641 32.519 31.700 0.297 0.000 0.836 60 E N 1.878 122.142 120.200 0.106 0.000 2.204 60 E HA -0.229 4.121 4.350 0.000 0.000 0.195 60 E C 1.732 178.351 176.600 0.031 0.000 0.990 60 E CA 0.764 57.199 56.400 0.059 0.000 0.821 60 E CB -0.135 29.579 29.700 0.024 0.000 0.750 60 E HN 0.489 nan 8.360 nan 0.000 0.477 61 R N 0.492 120.991 120.500 -0.000 0.000 2.285 61 R HA -0.050 4.290 4.340 0.000 0.000 0.213 61 R C 0.073 176.220 176.300 -0.255 0.000 1.068 61 R CA 0.480 56.498 56.100 -0.136 0.000 1.004 61 R CB -0.385 29.796 30.300 -0.199 0.000 0.873 61 R HN -0.028 nan 8.270 nan 0.000 0.467 62 F N 2.409 122.320 119.950 -0.064 0.000 2.421 62 F HA 0.217 4.744 4.527 0.000 0.000 0.358 62 F C 0.575 176.310 175.800 -0.108 0.000 1.115 62 F CA -0.196 57.748 58.000 -0.094 0.000 1.160 62 F CB 1.340 40.307 39.000 -0.054 0.000 1.123 62 F HN 0.088 nan 8.300 nan 0.000 0.508 63 S N 1.920 117.604 115.700 -0.027 0.000 2.627 63 S HA 0.980 5.450 4.470 0.000 0.000 0.283 63 S C -0.619 173.912 174.600 -0.114 0.000 1.127 63 S CA -0.797 57.367 58.200 -0.059 0.000 0.863 63 S CB 1.982 65.140 63.200 -0.069 0.000 1.121 63 S HN 0.856 nan 8.310 nan 0.000 0.479 64 G N 0.141 108.896 108.800 -0.075 0.000 2.659 64 G HA2 0.683 4.643 3.960 0.000 0.000 0.296 64 G HA3 0.683 4.643 3.960 0.000 0.000 0.296 64 G C -0.955 173.947 174.900 0.003 0.000 1.369 64 G CA -0.395 44.676 45.100 -0.049 0.000 0.937 64 G HN 1.492 nan 8.290 nan 0.000 0.485 65 S N -0.248 115.479 115.700 0.044 0.000 2.599 65 S HA 0.828 5.298 4.470 0.000 0.000 0.287 65 S C -1.077 173.589 174.600 0.110 0.000 1.105 65 S CA -0.976 57.256 58.200 0.053 0.000 0.899 65 S CB 2.537 65.752 63.200 0.025 0.000 1.100 65 S HN 0.941 nan 8.310 nan 0.000 0.482 66 N N 0.136 118.889 118.700 0.087 0.000 2.648 66 N HA 0.513 5.253 4.740 0.000 0.000 0.272 66 N C -1.721 173.830 175.510 0.069 0.000 1.118 66 N CA 0.104 53.214 53.050 0.101 0.000 0.973 66 N CB 1.847 40.404 38.487 0.115 0.000 1.565 66 N HN 1.107 nan 8.380 nan 0.000 0.542 67 S N 1.577 117.317 115.700 0.066 0.000 2.552 67 S HA 0.798 5.268 4.470 0.000 0.000 0.272 67 S C 0.638 175.269 174.600 0.052 0.000 1.150 67 S CA 0.026 58.257 58.200 0.050 0.000 0.849 67 S CB 1.066 64.289 63.200 0.037 0.000 1.113 67 S HN 1.424 nan 8.310 nan 0.000 0.458 68 G N 2.847 111.674 108.800 0.045 0.000 2.596 68 G HA2 -0.313 3.647 3.960 0.000 0.000 0.304 68 G HA3 -0.313 3.647 3.960 0.000 0.000 0.304 68 G C 0.154 175.088 174.900 0.056 0.000 1.189 68 G CA 0.539 45.666 45.100 0.044 0.000 0.986 68 G HN 0.990 nan 8.290 nan 0.000 0.548 69 N N 0.494 119.226 118.700 0.055 0.000 2.238 69 N HA 0.395 5.135 4.740 0.000 0.000 0.222 69 N C 0.044 175.595 175.510 0.068 0.000 1.133 69 N CA 0.507 53.593 53.050 0.060 0.000 0.854 69 N CB 0.859 39.371 38.487 0.043 0.000 1.041 69 N HN 0.489 nan 8.380 nan 0.000 0.510 70 M N 0.661 120.308 119.600 0.078 0.000 2.277 70 M HA 0.532 5.012 4.480 0.000 0.000 0.282 70 M C -1.867 174.506 176.300 0.123 0.000 1.074 70 M CA -0.601 54.757 55.300 0.095 0.000 0.954 70 M CB 1.904 34.550 32.600 0.077 0.000 1.672 70 M HN -0.019 nan 8.290 nan 0.000 0.471 71 A N 2.753 125.679 122.820 0.176 0.000 2.325 71 A HA 0.960 5.280 4.320 0.000 0.000 0.333 71 A C -0.805 176.991 177.584 0.353 0.000 1.155 71 A CA -0.468 51.724 52.037 0.258 0.000 0.814 71 A CB 1.048 20.221 19.000 0.290 0.000 1.206 71 A HN 0.734 nan 8.150 nan 0.000 0.482 72 T N 1.810 116.539 114.554 0.291 0.000 2.881 72 T HA 0.474 4.824 4.350 0.000 0.000 0.290 72 T C -0.975 173.632 174.700 -0.156 0.000 1.000 72 T CA -0.300 61.871 62.100 0.118 0.000 0.978 72 T CB 1.201 70.078 68.868 0.015 0.000 0.997 72 T HN 0.623 nan 8.240 nan 0.000 0.443 73 L N 3.178 123.986 121.223 -0.692 0.000 2.289 73 L HA 0.678 5.019 4.340 0.000 0.000 0.285 73 L C -0.308 176.239 176.870 -0.538 0.000 1.049 73 L CA 0.361 54.609 54.840 -0.987 0.000 0.804 73 L CB 1.153 42.127 42.059 -1.809 0.000 1.195 73 L HN 0.622 nan 8.230 nan 0.000 0.428 74 T N 6.625 120.950 114.554 -0.383 0.000 2.807 74 T HA 0.607 4.957 4.350 0.000 0.000 0.279 74 T C -0.348 174.152 174.700 -0.334 0.000 0.993 74 T CA -0.113 61.811 62.100 -0.294 0.000 0.970 74 T CB 0.801 69.550 68.868 -0.200 0.000 0.950 74 T HN 0.434 nan 8.240 nan 0.000 0.441 75 I N 3.435 123.780 120.570 -0.376 0.000 2.420 75 I HA 0.309 4.479 4.170 0.000 0.000 0.282 75 I C 0.602 176.498 176.117 -0.368 0.000 1.019 75 I CA -0.718 60.270 61.300 -0.520 0.000 1.130 75 I CB 1.479 39.109 38.000 -0.617 0.000 1.262 75 I HN 0.625 nan 8.210 nan 0.000 0.454 76 S N 5.023 120.529 115.700 -0.322 0.000 2.652 76 S HA 0.524 4.994 4.470 0.000 0.000 0.270 76 S C 0.520 174.996 174.600 -0.206 0.000 1.243 76 S CA -0.659 57.413 58.200 -0.214 0.000 0.999 76 S CB 1.045 64.150 63.200 -0.159 0.000 0.973 76 S HN 0.724 nan 8.310 nan 0.000 0.544 77 R N -0.371 120.044 120.500 -0.143 0.000 3.251 77 R HA -0.107 4.233 4.340 0.000 0.000 0.249 77 R C -0.617 175.606 176.300 -0.129 0.000 0.949 77 R CA 0.390 56.422 56.100 -0.114 0.000 0.645 77 R CB -2.477 27.766 30.300 -0.094 0.000 1.065 77 R HN 0.515 nan 8.270 nan 0.000 0.452 78 V N 1.505 121.336 119.914 -0.138 0.000 2.673 78 V HA -0.020 4.100 4.120 0.000 0.000 0.303 78 V C 1.159 177.208 176.094 -0.075 0.000 1.046 78 V CA 0.661 62.882 62.300 -0.131 0.000 1.126 78 V CB 0.733 32.483 31.823 -0.122 0.000 0.934 78 V HN 0.415 nan 8.190 nan 0.000 0.487 79 E N 3.661 123.831 120.200 -0.051 0.000 2.359 79 E HA 0.743 5.094 4.350 0.000 0.000 0.266 79 E C 0.764 177.362 176.600 -0.004 0.000 0.920 79 E CA -0.429 55.956 56.400 -0.025 0.000 0.788 79 E CB 1.936 31.625 29.700 -0.017 0.000 1.279 79 E HN 0.423 nan 8.360 nan 0.000 0.438 80 A N 1.612 124.422 122.820 -0.016 0.000 1.948 80 A HA -0.183 4.137 4.320 0.000 0.000 0.220 80 A C 2.040 179.627 177.584 0.006 0.000 1.177 80 A CA 2.193 54.218 52.037 -0.020 0.000 0.636 80 A CB -1.520 17.442 19.000 -0.063 0.000 0.815 80 A HN 0.790 nan 8.150 nan 0.000 0.449 81 G N -0.451 108.359 108.800 0.017 0.000 2.479 81 G HA2 -0.206 3.754 3.960 0.000 0.000 0.220 81 G HA3 -0.206 3.754 3.960 0.000 0.000 0.220 81 G C 0.889 175.844 174.900 0.092 0.000 1.115 81 G CA 1.107 46.231 45.100 0.040 0.000 0.757 81 G HN 0.527 nan 8.290 nan 0.000 0.560 82 D N 0.667 121.143 120.400 0.126 0.000 2.363 82 D HA 0.015 4.655 4.640 0.000 0.000 0.220 82 D C 0.855 177.307 176.300 0.254 0.000 0.994 82 D CA 0.140 54.284 54.000 0.240 0.000 0.890 82 D CB 0.036 40.956 40.800 0.201 0.000 0.906 82 D HN 0.413 nan 8.370 nan 0.000 0.530 83 E N 0.620 120.906 120.200 0.144 0.000 2.493 83 E HA 0.293 4.643 4.350 0.000 0.000 0.255 83 E C -0.109 176.546 176.600 0.091 0.000 0.999 83 E CA 0.124 56.602 56.400 0.131 0.000 0.934 83 E CB 0.673 30.415 29.700 0.071 0.000 0.940 83 E HN 0.129 nan 8.360 nan 0.000 0.473 84 A N 3.942 126.820 122.820 0.098 0.000 2.483 84 A HA 0.288 4.608 4.320 0.000 0.000 0.294 84 A C -1.650 175.883 177.584 -0.086 0.000 1.077 84 A CA -0.942 51.040 52.037 -0.091 0.000 0.633 84 A CB 1.192 19.977 19.000 -0.358 0.000 1.318 84 A HN 0.483 nan 8.150 nan 0.000 0.455 85 D N 0.587 120.883 120.400 -0.174 0.000 2.232 85 D HA 0.562 5.202 4.640 0.000 0.000 0.242 85 D C -1.419 174.690 176.300 -0.317 0.000 1.093 85 D CA 0.850 54.744 54.000 -0.177 0.000 0.845 85 D CB 0.761 41.471 40.800 -0.150 0.000 1.124 85 D HN 0.350 nan 8.370 nan 0.000 0.467 86 Y N 1.412 121.641 120.300 -0.119 0.000 2.352 86 Y HA 0.360 4.910 4.550 0.000 0.000 0.339 86 Y C -0.450 175.448 175.900 -0.002 0.000 0.992 86 Y CA -0.824 57.330 58.100 0.090 0.000 1.100 86 Y CB 1.269 39.851 38.460 0.203 0.000 1.192 86 Y HN 0.248 nan 8.280 nan 0.000 0.458 87 Y N 1.950 122.576 120.300 0.545 0.000 2.350 87 Y HA 0.483 5.033 4.550 0.000 0.000 0.338 87 Y C 0.153 176.295 175.900 0.403 0.000 0.961 87 Y CA -1.414 56.951 58.100 0.442 0.000 1.100 87 Y CB 1.160 39.830 38.460 0.351 0.000 1.179 87 Y HN 0.737 nan 8.280 nan 0.000 0.454 88 c N 1.893 120.559 118.600 0.111 0.000 2.422 88 c HA 0.814 5.384 4.570 0.000 0.000 0.364 88 c C -0.381 173.728 174.090 0.031 0.000 1.251 88 c CA -0.494 55.529 56.329 -0.509 0.000 2.441 88 c CB 1.180 42.980 42.510 -1.185 0.000 2.393 88 c HN 0.920 nan 8.230 nan 0.000 0.606 89 Q N 0.455 120.235 119.800 -0.034 0.000 2.426 89 Q HA 0.643 4.983 4.340 0.000 0.000 0.278 89 Q C -1.645 174.461 176.000 0.177 0.000 1.007 89 Q CA -0.453 55.384 55.803 0.057 0.000 0.850 89 Q CB 2.472 31.213 28.738 0.005 0.000 1.427 89 Q HN 1.371 nan 8.270 nan 0.000 0.391 90 V N -0.486 119.555 119.914 0.211 0.000 3.049 90 V HA 0.680 4.800 4.120 0.000 0.000 0.309 90 V C -1.101 175.032 176.094 0.065 0.000 1.148 90 V CA -0.924 61.510 62.300 0.222 0.000 0.990 90 V CB 1.973 33.837 31.823 0.069 0.000 1.039 90 V HN 0.879 nan 8.190 nan 0.000 0.430 91 W N 3.187 124.159 121.300 -0.546 0.000 2.316 91 W HA 0.575 5.235 4.660 0.000 0.000 0.311 91 W C -1.243 174.951 176.519 -0.541 0.000 1.217 91 W CA 0.228 56.928 57.345 -1.075 0.000 1.199 91 W CB 1.600 30.195 29.460 -1.441 0.000 1.202 91 W HN 0.942 nan 8.180 nan 0.000 0.528 92 D N 3.427 123.050 120.400 -1.295 0.000 2.441 92 D HA 0.199 4.839 4.640 0.000 0.000 0.231 92 D C 0.555 176.094 176.300 -1.269 0.000 1.073 92 D CA -0.218 53.157 54.000 -1.042 0.000 0.850 92 D CB 1.798 42.172 40.800 -0.710 0.000 1.062 92 D HN 0.202 nan 8.370 nan 0.000 0.524 93 S N 2.870 118.056 115.700 -0.855 0.000 2.406 93 S HA -0.102 4.368 4.470 0.000 0.000 0.228 93 S C 1.773 176.186 174.600 -0.311 0.000 1.020 93 S CA 0.316 58.233 58.200 -0.472 0.000 0.965 93 S CB -0.058 63.097 63.200 -0.075 0.000 0.798 93 S HN 0.541 nan 8.310 nan 0.000 0.488 94 R N 0.670 120.998 120.500 -0.287 0.000 2.377 94 R HA -0.060 4.280 4.340 0.000 0.000 0.207 94 R C -0.741 175.461 176.300 -0.164 0.000 1.075 94 R CA 0.669 56.663 56.100 -0.177 0.000 1.035 94 R CB -0.240 29.970 30.300 -0.150 0.000 0.857 94 R HN 0.411 nan 8.270 nan 0.000 0.475 95 H N -4.134 114.459 119.070 -0.796 0.000 4.893 95 H HA -0.133 4.423 4.556 0.000 0.000 0.475 95 H C -1.452 173.573 175.328 -0.504 0.000 1.156 95 H CA 0.698 56.515 56.048 -0.385 0.000 1.312 95 H CB -0.820 28.837 29.762 -0.174 0.000 2.428 95 H HN 0.190 nan 8.280 nan 0.000 0.445 96 W N 2.925 124.290 121.300 0.108 0.000 2.287 96 W HA 0.520 5.180 4.660 0.000 0.000 0.313 96 W C -0.269 176.231 176.519 -0.032 0.000 1.267 96 W CA -0.222 57.161 57.345 0.062 0.000 1.201 96 W CB 0.990 30.468 29.460 0.029 0.000 1.196 96 W HN 0.388 nan 8.180 nan 0.000 0.536 97 V N 4.831 124.835 119.914 0.150 0.000 2.628 97 V HA 0.483 4.603 4.120 0.000 0.000 0.306 97 V C -0.605 175.492 176.094 0.005 0.000 1.045 97 V CA -1.115 61.258 62.300 0.123 0.000 0.905 97 V CB 1.324 33.243 31.823 0.160 0.000 0.997 97 V HN 0.224 nan 8.190 nan 0.000 0.436 98 F N 1.240 121.287 119.950 0.162 0.000 2.522 98 F HA 0.744 5.271 4.527 0.000 0.000 0.324 98 F C 0.990 176.870 175.800 0.134 0.000 1.077 98 F CA -0.412 57.672 58.000 0.140 0.000 0.944 98 F CB 1.791 40.832 39.000 0.068 0.000 1.175 98 F HN 0.630 nan 8.300 nan 0.000 0.468 99 G N 0.297 109.312 108.800 0.359 0.000 2.634 99 G HA2 0.358 4.318 3.960 0.000 0.000 0.255 99 G HA3 0.358 4.318 3.960 0.000 0.000 0.255 99 G C 0.989 176.085 174.900 0.328 0.000 1.205 99 G CA -0.211 45.041 45.100 0.254 0.000 0.884 99 G HN 0.946 nan 8.290 nan 0.000 0.549 100 G N -1.263 107.672 108.800 0.225 0.000 2.679 100 G HA2 0.462 4.422 3.960 0.000 0.000 0.212 100 G HA3 0.462 4.422 3.960 0.000 0.000 0.212 100 G C 0.985 176.024 174.900 0.233 0.000 1.137 100 G CA 0.944 46.173 45.100 0.216 0.000 0.787 100 G HN 1.985 nan 8.290 nan 0.000 0.534 101 G N -1.705 107.178 108.800 0.139 0.000 2.785 101 G HA2 0.111 4.071 3.960 0.000 0.000 0.686 101 G HA3 0.111 4.071 3.960 0.000 0.000 0.686 101 G C -0.544 174.294 174.900 -0.103 0.000 1.155 101 G CA -0.373 44.553 45.100 -0.290 0.000 0.760 101 G HN 0.523 nan 8.290 nan 0.000 0.624 102 T N 2.103 116.612 114.554 -0.075 0.000 2.792 102 T HA 0.499 4.849 4.350 0.000 0.000 0.280 102 T C -0.437 174.295 174.700 0.054 0.000 0.990 102 T CA -0.342 61.785 62.100 0.045 0.000 0.960 102 T CB 1.673 70.621 68.868 0.132 0.000 0.939 102 T HN 0.705 nan 8.240 nan 0.000 0.439 103 D N 3.321 123.753 120.400 0.052 0.000 2.339 103 D HA 0.182 4.822 4.640 0.000 0.000 0.241 103 D C -0.708 175.657 176.300 0.108 0.000 1.183 103 D CA -0.647 53.395 54.000 0.070 0.000 0.859 103 D CB 0.684 41.516 40.800 0.053 0.000 1.067 103 D HN 0.233 nan 8.370 nan 0.000 0.484 104 L N 4.541 125.866 121.223 0.170 0.000 2.255 104 L HA 0.357 4.697 4.340 0.000 0.000 0.289 104 L C 0.127 177.075 176.870 0.129 0.000 1.046 104 L CA 0.115 55.049 54.840 0.157 0.000 0.816 104 L CB 1.023 43.224 42.059 0.237 0.000 1.197 104 L HN 0.312 nan 8.230 nan 0.000 0.427 105 T N 4.517 119.128 114.554 0.095 0.000 2.906 105 T HA 0.732 5.083 4.350 0.000 0.000 0.283 105 T C -0.585 174.164 174.700 0.082 0.000 1.098 105 T CA -0.504 61.656 62.100 0.100 0.000 0.960 105 T CB 0.794 69.724 68.868 0.102 0.000 1.776 105 T HN 0.456 nan 8.240 nan 0.000 0.594 106 L N -1.296 119.977 121.223 0.083 0.000 2.540 106 L HA 0.597 4.937 4.340 0.000 0.000 0.256 106 L C 0.723 177.653 176.870 0.100 0.000 1.001 106 L CA -0.813 54.096 54.840 0.114 0.000 0.843 106 L CB 1.885 43.992 42.059 0.080 0.000 1.436 106 L HN 0.864 nan 8.230 nan 0.000 0.410 107 G N 0.299 109.186 108.800 0.146 0.000 2.136 107 G HA2 -0.219 3.741 3.960 0.000 0.000 0.242 107 G HA3 -0.219 3.741 3.960 0.000 0.000 0.242 107 G C 0.096 175.035 174.900 0.065 0.000 0.989 107 G CA -0.050 45.117 45.100 0.111 0.000 0.682 107 G HN 0.586 nan 8.290 nan 0.000 0.522 108 Q N 0.362 120.162 119.800 0.000 0.000 2.421 108 Q HA 0.353 4.693 4.340 0.000 0.000 0.255 108 Q C -2.113 173.792 176.000 -0.159 0.000 1.013 108 Q CA -1.258 54.374 55.803 -0.286 0.000 0.895 108 Q CB 0.316 28.563 28.738 -0.819 0.000 1.271 108 Q HN 0.218 nan 8.270 nan 0.000 0.460 109 P HA -0.087 nan 4.420 nan 0.000 0.264 109 P C -0.749 176.649 177.300 0.163 0.000 1.193 109 P CA 0.184 63.296 63.100 0.019 0.000 0.763 109 P CB 0.402 32.096 31.700 -0.011 0.000 0.810 110 K N 2.484 123.024 120.400 0.234 0.000 2.489 110 K HA 0.369 4.689 4.320 0.000 0.000 0.278 110 K C -0.711 176.040 176.600 0.251 0.000 1.000 110 K CA -0.088 56.387 56.287 0.312 0.000 1.012 110 K CB 0.035 32.666 32.500 0.218 0.000 0.903 110 K HN 0.524 nan 8.250 nan 0.000 0.485 111 A N 3.267 126.273 122.820 0.309 0.000 2.414 111 A HA 0.574 4.894 4.320 0.000 0.000 0.286 111 A C -0.885 176.756 177.584 0.096 0.000 1.073 111 A CA -0.666 51.480 52.037 0.181 0.000 0.727 111 A CB 1.369 20.464 19.000 0.159 0.000 1.215 111 A HN 0.833 nan 8.150 nan 0.000 0.430 112 A N 4.193 127.039 122.820 0.043 0.000 2.407 112 A HA 0.715 5.035 4.320 0.000 0.000 0.248 112 A C -2.153 175.364 177.584 -0.111 0.000 1.082 112 A CA -1.186 50.803 52.037 -0.078 0.000 0.785 112 A CB -0.308 18.703 19.000 0.020 0.000 1.020 112 A HN 0.605 nan 8.150 nan 0.000 0.489 113 P HA 0.177 nan 4.420 nan 0.000 0.275 113 P C -0.542 176.732 177.300 -0.044 0.000 1.228 113 P CA -0.099 62.951 63.100 -0.082 0.000 0.786 113 P CB 0.891 32.420 31.700 -0.285 0.000 0.927 114 S N 0.966 116.673 115.700 0.012 0.000 2.499 114 S HA 0.369 4.839 4.470 0.000 0.000 0.279 114 S C 0.064 174.648 174.600 -0.028 0.000 1.219 114 S CA -0.553 57.641 58.200 -0.009 0.000 1.062 114 S CB 0.606 63.813 63.200 0.012 0.000 0.978 114 S HN 0.212 nan 8.310 nan 0.000 0.489 115 V N 3.446 123.320 119.914 -0.067 0.000 2.495 115 V HA 0.538 4.658 4.120 0.000 0.000 0.298 115 V C -0.073 175.949 176.094 -0.120 0.000 1.031 115 V CA -0.578 61.663 62.300 -0.099 0.000 0.871 115 V CB 1.997 33.737 31.823 -0.139 0.000 0.988 115 V HN 0.877 nan 8.190 nan 0.000 0.432 116 T N 5.924 120.396 114.554 -0.136 0.000 2.840 116 T HA 0.562 4.912 4.350 0.000 0.000 0.287 116 T C -0.939 173.588 174.700 -0.288 0.000 0.991 116 T CA -0.281 61.671 62.100 -0.246 0.000 0.964 116 T CB 1.343 70.063 68.868 -0.247 0.000 0.954 116 T HN 0.398 nan 8.240 nan 0.000 0.438 117 L N 4.523 125.539 121.223 -0.344 0.000 2.305 117 L HA 0.711 5.051 4.340 0.000 0.000 0.284 117 L C -1.643 175.042 176.870 -0.308 0.000 1.013 117 L CA -0.634 54.079 54.840 -0.212 0.000 0.819 117 L CB 0.221 42.217 42.059 -0.105 0.000 1.227 117 L HN 0.486 nan 8.230 nan 0.000 0.417 118 F N 6.557 126.521 119.950 0.023 0.000 2.443 118 F HA 0.681 5.208 4.527 0.000 0.000 0.335 118 F C -1.845 173.940 175.800 -0.024 0.000 1.104 118 F CA -1.816 56.189 58.000 0.008 0.000 1.013 118 F CB 1.172 40.166 39.000 -0.011 0.000 1.136 118 F HN 0.437 nan 8.300 nan 0.000 0.470 119 P HA 0.288 nan 4.420 nan 0.000 0.277 119 P C -2.752 174.432 177.300 -0.193 0.000 1.271 119 P CA -1.850 61.191 63.100 -0.099 0.000 0.795 119 P CB 0.031 31.775 31.700 0.074 0.000 1.101 120 P HA 0.071 nan 4.420 nan 0.000 0.271 120 P C 0.112 177.304 177.300 -0.181 0.000 1.218 120 P CA 0.116 62.990 63.100 -0.376 0.000 0.780 120 P CB 0.072 31.395 31.700 -0.628 0.000 0.901 121 S N 0.793 116.424 115.700 -0.116 0.000 2.603 121 S HA 0.129 4.599 4.470 0.000 0.000 0.268 121 S C 1.235 175.815 174.600 -0.033 0.000 1.317 121 S CA -0.266 57.901 58.200 -0.055 0.000 1.012 121 S CB 0.328 63.494 63.200 -0.057 0.000 0.926 121 S HN 0.340 nan 8.310 nan 0.000 0.539 122 S N 1.191 116.892 115.700 0.002 0.000 2.370 122 S HA -0.147 4.324 4.470 0.000 0.000 0.226 122 S C 1.770 176.371 174.600 0.003 0.000 1.033 122 S CA 1.554 59.766 58.200 0.020 0.000 1.011 122 S CB -0.603 62.614 63.200 0.029 0.000 0.852 122 S HN 0.837 nan 8.310 nan 0.000 0.457 123 E N 0.942 121.136 120.200 -0.010 0.000 2.058 123 E HA -0.231 4.119 4.350 0.000 0.000 0.194 123 E C 2.236 178.821 176.600 -0.024 0.000 0.997 123 E CA 1.215 57.606 56.400 -0.016 0.000 0.801 123 E CB -0.165 29.522 29.700 -0.022 0.000 0.746 123 E HN 0.593 nan 8.360 nan 0.000 0.450 124 E N 0.790 120.965 120.200 -0.041 0.000 2.051 124 E HA -0.195 4.155 4.350 0.000 0.000 0.192 124 E C 2.215 178.788 176.600 -0.044 0.000 0.991 124 E CA 0.732 57.099 56.400 -0.054 0.000 0.799 124 E CB -0.005 29.645 29.700 -0.084 0.000 0.748 124 E HN 0.180 nan 8.360 nan 0.000 0.449 125 L N 0.538 121.738 121.223 -0.037 0.000 2.042 125 L HA -0.226 4.114 4.340 0.000 0.000 0.210 125 L C 2.767 179.644 176.870 0.011 0.000 1.076 125 L CA 1.255 56.093 54.840 -0.004 0.000 0.749 125 L CB -0.365 41.717 42.059 0.038 0.000 0.893 125 L HN 0.191 nan 8.230 nan 0.000 0.432 126 Q N 0.224 120.029 119.800 0.009 0.000 2.234 126 Q HA -0.146 4.194 4.340 0.000 0.000 0.206 126 Q C 1.711 177.712 176.000 0.002 0.000 0.980 126 Q CA 1.591 57.399 55.803 0.009 0.000 0.869 126 Q CB -0.135 28.606 28.738 0.006 0.000 0.912 126 Q HN 0.477 nan 8.270 nan 0.000 0.436 127 A N -0.400 122.415 122.820 -0.008 0.000 2.370 127 A HA 0.195 4.515 4.320 0.000 0.000 0.238 127 A C 0.356 177.933 177.584 -0.011 0.000 1.289 127 A CA 0.379 52.409 52.037 -0.012 0.000 0.885 127 A CB -0.429 18.558 19.000 -0.021 0.000 0.961 127 A HN 0.513 nan 8.150 nan 0.000 0.499 128 N N -0.686 118.012 118.700 -0.003 0.000 2.735 128 N HA -0.167 4.573 4.740 0.000 0.000 0.248 128 N C -0.524 174.981 175.510 -0.008 0.000 1.083 128 N CA 1.559 54.611 53.050 0.003 0.000 0.703 128 N CB -1.172 37.318 38.487 0.005 0.000 1.005 128 N HN 0.710 nan 8.380 nan 0.000 0.550 129 K N -0.886 119.499 120.400 -0.024 0.000 2.509 129 K HA 0.873 5.193 4.320 0.000 0.000 0.266 129 K C -1.340 175.211 176.600 -0.082 0.000 0.987 129 K CA -0.462 55.797 56.287 -0.047 0.000 0.868 129 K CB 2.061 34.529 32.500 -0.054 0.000 1.421 129 K HN 0.120 nan 8.250 nan 0.000 0.444 130 A N 0.924 123.672 122.820 -0.120 0.000 2.465 130 A HA 0.600 4.920 4.320 0.000 0.000 0.292 130 A C -1.321 176.117 177.584 -0.244 0.000 1.041 130 A CA -0.577 51.329 52.037 -0.219 0.000 0.718 130 A CB 1.681 20.521 19.000 -0.267 0.000 1.266 130 A HN 0.457 nan 8.150 nan 0.000 0.403 131 T N 3.235 117.633 114.554 -0.260 0.000 2.879 131 T HA 0.548 4.898 4.350 0.000 0.000 0.290 131 T C -0.488 174.068 174.700 -0.241 0.000 0.993 131 T CA -0.326 61.649 62.100 -0.209 0.000 0.975 131 T CB 0.810 69.631 68.868 -0.080 0.000 0.981 131 T HN 0.508 nan 8.240 nan 0.000 0.439 132 L N 2.941 123.991 121.223 -0.288 0.000 2.307 132 L HA 0.703 5.043 4.340 0.000 0.000 0.282 132 L C -0.463 176.413 176.870 0.010 0.000 1.051 132 L CA -1.100 53.638 54.840 -0.170 0.000 0.804 132 L CB 1.335 43.280 42.059 -0.190 0.000 1.197 132 L HN 0.318 nan 8.230 nan 0.000 0.431 133 V N 2.230 122.218 119.914 0.123 0.000 2.407 133 V HA 0.230 4.350 4.120 0.000 0.000 0.291 133 V C -0.404 175.747 176.094 0.096 0.000 1.018 133 V CA -0.537 61.772 62.300 0.015 0.000 0.842 133 V CB 1.860 33.710 31.823 0.044 0.000 0.996 133 V HN 0.894 nan 8.190 nan 0.000 0.426 134 c N 7.665 126.280 118.600 0.025 0.000 2.281 134 c HA 0.714 5.285 4.570 0.000 0.000 0.323 134 c C -0.327 173.712 174.090 -0.086 0.000 1.270 134 c CA -0.515 55.793 56.329 -0.035 0.000 1.559 134 c CB -0.694 41.724 42.510 -0.154 0.000 2.239 134 c HN 0.853 nan 8.230 nan 0.000 0.488 135 L N 7.580 128.777 121.223 -0.045 0.000 2.313 135 L HA 0.630 4.970 4.340 0.000 0.000 0.283 135 L C -0.409 176.464 176.870 0.004 0.000 1.013 135 L CA -0.365 54.479 54.840 0.006 0.000 0.816 135 L CB 1.295 43.403 42.059 0.082 0.000 1.236 135 L HN 0.543 nan 8.230 nan 0.000 0.419 136 I N 2.727 123.329 120.570 0.053 0.000 2.439 136 I HA 0.457 4.627 4.170 0.000 0.000 0.285 136 I C -0.149 176.131 176.117 0.272 0.000 1.021 136 I CA -0.197 61.149 61.300 0.077 0.000 1.091 136 I CB 1.853 39.832 38.000 -0.036 0.000 1.242 136 I HN 0.627 nan 8.210 nan 0.000 0.439 137 S N 2.495 118.343 115.700 0.246 0.000 2.667 137 S HA 0.541 5.011 4.470 0.000 0.000 0.292 137 S C -0.481 174.263 174.600 0.240 0.000 1.126 137 S CA -0.726 57.618 58.200 0.239 0.000 0.881 137 S CB 2.063 65.332 63.200 0.115 0.000 1.132 137 S HN 0.678 nan 8.310 nan 0.000 0.492 138 D N 0.071 120.533 120.400 0.103 0.000 2.772 138 D HA -0.135 4.505 4.640 0.000 0.000 0.233 138 D C -0.379 175.996 176.300 0.125 0.000 1.143 138 D CA 1.371 55.407 54.000 0.060 0.000 0.700 138 D CB -1.956 38.877 40.800 0.055 0.000 1.076 138 D HN 0.592 nan 8.370 nan 0.000 0.430 139 F N -1.288 118.684 119.950 0.037 0.000 2.470 139 F HA 0.735 5.262 4.527 0.000 0.000 0.329 139 F C -0.394 175.548 175.800 0.236 0.000 1.072 139 F CA -1.361 56.612 58.000 -0.046 0.000 0.989 139 F CB 1.390 40.188 39.000 -0.337 0.000 1.193 139 F HN -0.093 nan 8.300 nan 0.000 0.481 140 Y N 3.130 123.598 120.300 0.279 0.000 2.442 140 Y HA 0.458 5.008 4.550 0.000 0.000 0.330 140 Y C -2.876 173.282 175.900 0.430 0.000 1.100 140 Y CA -2.315 55.984 58.100 0.331 0.000 1.034 140 Y CB 2.380 40.957 38.460 0.195 0.000 1.285 140 Y HN 0.512 nan 8.280 nan 0.000 0.440 141 P HA 0.229 nan 4.420 nan 0.000 0.279 141 P C -0.089 177.086 177.300 -0.208 0.000 1.282 141 P CA -0.231 62.427 63.100 -0.737 0.000 0.788 141 P CB 0.903 32.212 31.700 -0.651 0.000 1.139 142 G N -0.823 107.526 108.800 -0.752 0.000 3.343 142 G HA2 0.476 4.436 3.960 0.000 0.000 0.264 142 G HA3 0.476 4.436 3.960 0.000 0.000 0.264 142 G C -0.250 174.452 174.900 -0.329 0.000 0.884 142 G CA -0.066 44.400 45.100 -1.057 0.000 1.916 142 G HN 0.683 nan 8.290 nan 0.000 0.618 143 A N 0.424 123.274 122.820 0.050 0.000 2.513 143 A HA 0.755 5.076 4.320 0.000 0.000 0.296 143 A C -0.716 176.878 177.584 0.016 0.000 1.052 143 A CA -0.374 51.662 52.037 -0.001 0.000 0.714 143 A CB 1.506 20.447 19.000 -0.099 0.000 1.279 143 A HN 1.503 nan 8.150 nan 0.000 0.397 144 V N -1.089 118.797 119.914 -0.047 0.000 3.147 144 V HA 0.920 5.040 4.120 0.000 0.000 0.306 144 V C -0.503 175.535 176.094 -0.094 0.000 1.209 144 V CA -0.672 61.553 62.300 -0.126 0.000 1.023 144 V CB 1.525 33.153 31.823 -0.326 0.000 1.059 144 V HN 0.853 nan 8.190 nan 0.000 0.435 145 T N 2.066 116.561 114.554 -0.099 0.000 2.779 145 T HA 0.697 5.047 4.350 0.000 0.000 0.280 145 T C -0.513 174.126 174.700 -0.101 0.000 0.987 145 T CA -0.401 61.654 62.100 -0.074 0.000 0.966 145 T CB 1.497 70.328 68.868 -0.062 0.000 0.933 145 T HN 0.756 nan 8.240 nan 0.000 0.442 146 V N 2.724 122.588 119.914 -0.082 0.000 2.417 146 V HA 0.779 4.899 4.120 0.000 0.000 0.291 146 V C -0.056 175.977 176.094 -0.102 0.000 1.024 146 V CA -0.802 61.418 62.300 -0.134 0.000 0.861 146 V CB 1.331 33.089 31.823 -0.109 0.000 0.985 146 V HN 1.078 nan 8.190 nan 0.000 0.436 147 A N 4.836 127.550 122.820 -0.177 0.000 2.330 147 A HA 0.793 5.113 4.320 0.000 0.000 0.313 147 A C -1.444 176.034 177.584 -0.176 0.000 1.124 147 A CA -0.519 51.465 52.037 -0.088 0.000 0.774 147 A CB 0.759 19.727 19.000 -0.054 0.000 1.198 147 A HN 0.798 nan 8.150 nan 0.000 0.465 148 W N 2.024 123.338 121.300 0.024 0.000 2.469 148 W HA 0.607 5.267 4.660 0.000 0.000 0.320 148 W C 0.224 176.769 176.519 0.043 0.000 1.086 148 W CA -0.136 57.241 57.345 0.053 0.000 1.211 148 W CB 1.666 31.175 29.460 0.081 0.000 1.298 148 W HN 0.510 nan 8.180 nan 0.000 0.525 149 K N 2.121 122.690 120.400 0.281 0.000 2.464 149 K HA 0.760 5.080 4.320 0.000 0.000 0.253 149 K C -1.094 175.479 176.600 -0.045 0.000 0.933 149 K CA -1.190 55.157 56.287 0.101 0.000 0.801 149 K CB 2.280 34.790 32.500 0.017 0.000 1.271 149 K HN 0.431 nan 8.250 nan 0.000 0.430 150 A N 2.440 125.076 122.820 -0.307 0.000 2.277 150 A HA 0.330 4.650 4.320 0.000 0.000 0.318 150 A C -0.470 176.789 177.584 -0.542 0.000 1.339 150 A CA -0.313 51.167 52.037 -0.928 0.000 0.875 150 A CB 0.039 18.324 19.000 -1.193 0.000 1.158 150 A HN 0.868 nan 8.150 nan 0.000 0.514 151 D N 2.094 122.264 120.400 -0.384 0.000 2.686 151 D HA -0.220 4.420 4.640 0.000 0.000 0.235 151 D C 1.235 177.481 176.300 -0.090 0.000 1.160 151 D CA 2.455 56.372 54.000 -0.138 0.000 0.645 151 D CB -1.175 39.619 40.800 -0.009 0.000 1.039 151 D HN 1.821 nan 8.370 nan 0.000 0.423 152 G N -0.864 107.882 108.800 -0.090 0.000 2.234 152 G HA2 -0.333 3.627 3.960 0.000 0.000 0.260 152 G HA3 -0.333 3.627 3.960 0.000 0.000 0.260 152 G C 0.400 175.275 174.900 -0.041 0.000 0.987 152 G CA 0.648 45.718 45.100 -0.050 0.000 0.625 152 G HN 0.792 nan 8.290 nan 0.000 0.532 153 S N 2.149 117.813 115.700 -0.061 0.000 2.465 153 S HA 0.599 5.069 4.470 0.000 0.000 0.279 153 S C -2.239 172.349 174.600 -0.019 0.000 1.201 153 S CA -1.192 56.988 58.200 -0.034 0.000 1.053 153 S CB 1.155 64.335 63.200 -0.033 0.000 0.953 153 S HN 0.144 nan 8.310 nan 0.000 0.488 154 P HA 0.096 nan 4.420 nan 0.000 0.264 154 P C -1.202 176.141 177.300 0.072 0.000 1.193 154 P CA -0.162 62.968 63.100 0.051 0.000 0.763 154 P CB 0.507 32.233 31.700 0.044 0.000 0.810 155 V N 5.445 125.437 119.914 0.130 0.000 2.370 155 V HA 0.232 4.352 4.120 0.000 0.000 0.283 155 V C 1.071 177.249 176.094 0.139 0.000 1.023 155 V CA 0.003 62.384 62.300 0.135 0.000 0.857 155 V CB 1.480 33.414 31.823 0.185 0.000 0.985 155 V HN 0.533 nan 8.190 nan 0.000 0.443 156 K N 2.838 123.291 120.400 0.088 0.000 2.329 156 K HA 0.401 4.721 4.320 0.000 0.000 0.198 156 K C 0.953 177.579 176.600 0.042 0.000 1.085 156 K CA 0.420 56.754 56.287 0.078 0.000 0.961 156 K CB 0.625 33.163 32.500 0.063 0.000 0.971 156 K HN 0.721 nan 8.250 nan 0.000 0.502 157 A N 0.817 123.653 122.820 0.027 0.000 2.425 157 A HA 0.415 4.735 4.320 0.000 0.000 0.242 157 A C 0.987 178.549 177.584 -0.035 0.000 1.077 157 A CA 0.702 52.741 52.037 0.004 0.000 0.781 157 A CB -0.515 18.492 19.000 0.011 0.000 1.020 157 A HN 0.522 nan 8.150 nan 0.000 0.494 158 G N -0.278 108.494 108.800 -0.046 0.000 2.225 158 G HA2 -0.096 3.864 3.960 0.000 0.000 0.267 158 G HA3 -0.096 3.864 3.960 0.000 0.000 0.267 158 G C 0.028 174.848 174.900 -0.133 0.000 1.024 158 G CA 0.369 45.417 45.100 -0.087 0.000 0.784 158 G HN 1.357 nan 8.290 nan 0.000 0.507 159 V N 0.094 119.962 119.914 -0.078 0.000 2.547 159 V HA 0.741 4.861 4.120 0.000 0.000 0.299 159 V C -0.282 175.833 176.094 0.035 0.000 1.040 159 V CA -0.799 61.468 62.300 -0.055 0.000 0.913 159 V CB 1.940 33.783 31.823 0.032 0.000 0.992 159 V HN 0.296 nan 8.190 nan 0.000 0.449 160 E N 2.288 122.547 120.200 0.099 0.000 2.317 160 E HA 0.410 4.760 4.350 0.000 0.000 0.270 160 E C -1.143 175.599 176.600 0.237 0.000 0.899 160 E CA -0.385 56.095 56.400 0.133 0.000 0.814 160 E CB 2.214 31.963 29.700 0.081 0.000 1.296 160 E HN 0.648 nan 8.360 nan 0.000 0.404 161 T N 1.489 116.160 114.554 0.195 0.000 2.829 161 T HA 0.452 4.802 4.350 0.000 0.000 0.280 161 T C 0.200 174.996 174.700 0.161 0.000 0.999 161 T CA -0.714 61.506 62.100 0.200 0.000 0.983 161 T CB 1.441 70.408 68.868 0.165 0.000 0.968 161 T HN 0.429 nan 8.240 nan 0.000 0.446 162 T N 0.239 114.896 114.554 0.172 0.000 2.909 162 T HA 0.437 4.787 4.350 0.000 0.000 0.289 162 T C 0.066 174.845 174.700 0.132 0.000 1.005 162 T CA -0.970 61.218 62.100 0.147 0.000 1.084 162 T CB 0.815 69.781 68.868 0.164 0.000 0.975 162 T HN 0.531 nan 8.240 nan 0.000 0.509 163 K N 2.728 123.195 120.400 0.112 0.000 2.412 163 K HA 0.220 4.540 4.320 0.000 0.000 0.281 163 K C -2.296 174.389 176.600 0.142 0.000 1.027 163 K CA -1.510 54.839 56.287 0.104 0.000 0.989 163 K CB -0.097 32.452 32.500 0.081 0.000 0.935 163 K HN 0.391 nan 8.250 nan 0.000 0.475 164 P HA -0.039 nan 4.420 nan 0.000 0.267 164 P C -1.234 176.226 177.300 0.266 0.000 1.200 164 P CA -0.076 63.176 63.100 0.253 0.000 0.772 164 P CB 0.844 32.709 31.700 0.276 0.000 0.855 165 S N 0.816 116.692 115.700 0.293 0.000 2.536 165 S HA 0.416 4.886 4.470 0.000 0.000 0.287 165 S C -0.624 174.017 174.600 0.069 0.000 1.101 165 S CA -1.089 57.248 58.200 0.227 0.000 0.950 165 S CB 1.447 64.715 63.200 0.112 0.000 1.056 165 S HN 0.315 nan 8.310 nan 0.000 0.481 166 K N 1.960 122.253 120.400 -0.177 0.000 2.416 166 K HA 0.110 4.430 4.320 0.000 0.000 0.283 166 K C 0.196 176.622 176.600 -0.291 0.000 1.037 166 K CA 0.069 55.996 56.287 -0.600 0.000 0.995 166 K CB 0.333 32.516 32.500 -0.530 0.000 0.938 166 K HN 0.711 nan 8.250 nan 0.000 0.475 167 Q N 1.231 120.854 119.800 -0.294 0.000 2.414 167 Q HA 0.071 4.411 4.340 0.000 0.000 0.206 167 Q C 0.408 176.327 176.000 -0.134 0.000 1.058 167 Q CA -0.399 55.310 55.803 -0.157 0.000 1.025 167 Q CB 0.838 29.497 28.738 -0.132 0.000 1.196 167 Q HN 0.659 nan 8.270 nan 0.000 0.586 171 N N -0.917 117.704 118.700 -0.130 0.000 2.936 171 N HA -0.210 4.530 4.740 0.000 0.000 0.236 171 N C -0.898 174.507 175.510 -0.175 0.000 0.930 171 N CA 1.487 54.444 53.050 -0.156 0.000 0.966 171 N CB -0.601 37.816 38.487 -0.117 0.000 1.090 171 N HN 0.493 nan 8.380 nan 0.000 0.592 172 K N -0.267 120.029 120.400 -0.172 0.000 2.240 172 K HA 0.502 4.822 4.320 0.000 0.000 0.237 172 K C -0.574 175.790 176.600 -0.394 0.000 1.027 172 K CA -0.373 55.845 56.287 -0.115 0.000 0.937 172 K CB 0.657 33.132 32.500 -0.041 0.000 1.171 172 K HN -0.024 nan 8.250 nan 0.000 0.479 173 Y N -0.577 119.455 120.300 -0.447 0.000 2.567 173 Y HA 0.567 5.117 4.550 0.000 0.000 0.333 173 Y C -0.124 175.298 175.900 -0.796 0.000 1.106 173 Y CA -0.808 56.880 58.100 -0.688 0.000 1.157 173 Y CB 2.107 39.975 38.460 -0.985 0.000 1.277 173 Y HN 0.594 nan 8.280 nan 0.000 0.490 174 A N 0.847 123.566 122.820 -0.168 0.000 2.498 174 A HA 0.980 5.301 4.320 0.000 0.000 0.298 174 A C -1.479 176.297 177.584 0.319 0.000 1.075 174 A CA -0.265 51.852 52.037 0.134 0.000 0.714 174 A CB 1.420 20.474 19.000 0.089 0.000 1.299 174 A HN 1.013 nan 8.150 nan 0.000 0.407 175 A N 0.108 123.155 122.820 0.377 0.000 2.612 175 A HA 0.862 5.182 4.320 0.000 0.000 0.293 175 A C -0.665 177.022 177.584 0.173 0.000 1.075 175 A CA -0.313 51.890 52.037 0.278 0.000 0.680 175 A CB 1.239 20.422 19.000 0.305 0.000 1.279 175 A HN 1.358 nan 8.150 nan 0.000 0.411 176 S N -0.168 115.621 115.700 0.149 0.000 2.541 176 S HA 0.817 5.287 4.470 0.000 0.000 0.280 176 S C -0.708 173.955 174.600 0.106 0.000 1.112 176 S CA -0.461 57.787 58.200 0.080 0.000 0.925 176 S CB 1.791 65.086 63.200 0.158 0.000 1.067 176 S HN 1.075 nan 8.310 nan 0.000 0.479 177 S N 1.413 117.119 115.700 0.011 0.000 2.538 177 S HA 0.745 5.215 4.470 0.000 0.000 0.288 177 S C -2.039 172.646 174.600 0.141 0.000 1.108 177 S CA -0.464 57.871 58.200 0.225 0.000 0.971 177 S CB 0.535 63.940 63.200 0.343 0.000 1.041 177 S HN 0.574 nan 8.310 nan 0.000 0.483 178 Y N 2.936 123.370 120.300 0.224 0.000 2.361 178 Y HA 0.600 5.150 4.550 0.000 0.000 0.337 178 Y C -0.492 175.223 175.900 -0.309 0.000 0.965 178 Y CA -0.949 57.158 58.100 0.012 0.000 1.091 178 Y CB 1.618 40.065 38.460 -0.022 0.000 1.182 178 Y HN 0.500 nan 8.280 nan 0.000 0.450 179 L N 3.052 123.923 121.223 -0.587 0.000 2.287 179 L HA 0.591 4.931 4.340 0.000 0.000 0.287 179 L C -0.511 176.079 176.870 -0.466 0.000 1.022 179 L CA -0.131 54.196 54.840 -0.856 0.000 0.814 179 L CB 1.186 42.255 42.059 -1.650 0.000 1.217 179 L HN 0.522 nan 8.230 nan 0.000 0.420 180 S N 5.987 121.503 115.700 -0.306 0.000 2.480 180 S HA 0.790 5.260 4.470 0.000 0.000 0.286 180 S C -0.451 174.037 174.600 -0.186 0.000 1.180 180 S CA -0.433 57.644 58.200 -0.206 0.000 1.075 180 S CB 0.740 63.861 63.200 -0.132 0.000 0.996 180 S HN 0.543 nan 8.310 nan 0.000 0.487 181 L N 1.751 122.877 121.223 -0.162 0.000 2.409 181 L HA 0.567 4.907 4.340 0.000 0.000 0.255 181 L C 0.307 177.158 176.870 -0.031 0.000 1.027 181 L CA -1.039 53.749 54.840 -0.086 0.000 0.834 181 L CB 2.365 44.356 42.059 -0.114 0.000 1.426 181 L HN 0.631 nan 8.230 nan 0.000 0.411 182 T N -2.998 111.576 114.554 0.033 0.000 2.904 182 T HA 0.276 4.626 4.350 0.000 0.000 0.290 182 T C -2.137 172.626 174.700 0.105 0.000 1.018 182 T CA -1.674 60.455 62.100 0.049 0.000 1.075 182 T CB 1.358 70.261 68.868 0.057 0.000 0.986 182 T HN 0.304 nan 8.240 nan 0.000 0.523 183 P HA -0.126 nan 4.420 nan 0.000 0.216 183 P C 1.164 178.592 177.300 0.214 0.000 1.150 183 P CA 1.146 64.355 63.100 0.182 0.000 0.843 183 P CB 0.066 31.839 31.700 0.121 0.000 0.787 184 E N -0.402 119.880 120.200 0.137 0.000 2.031 184 E HA -0.205 4.146 4.350 0.000 0.000 0.193 184 E C 2.180 178.862 176.600 0.137 0.000 0.994 184 E CA 1.217 57.680 56.400 0.104 0.000 0.800 184 E CB -0.963 28.777 29.700 0.067 0.000 0.752 184 E HN 0.356 nan 8.360 nan 0.000 0.447 185 Q N -0.166 119.745 119.800 0.184 0.000 2.077 185 Q HA -0.200 4.140 4.340 0.000 0.000 0.206 185 Q C 2.000 178.276 176.000 0.459 0.000 0.989 185 Q CA 1.527 57.503 55.803 0.289 0.000 0.853 185 Q CB -0.454 28.455 28.738 0.284 0.000 0.907 185 Q HN 0.525 nan 8.270 nan 0.000 0.418 186 W N 1.617 123.024 121.300 0.179 0.000 2.318 186 W HA -0.241 4.419 4.660 0.000 0.000 0.313 186 W C 1.220 177.881 176.519 0.238 0.000 1.221 186 W CA 1.136 58.590 57.345 0.182 0.000 1.266 186 W CB 0.071 29.543 29.460 0.021 0.000 1.150 186 W HN 0.031 nan 8.180 nan 0.000 0.496 187 K N 0.430 120.806 120.400 -0.039 0.000 2.296 187 K HA -0.072 4.248 4.320 0.000 0.000 0.200 187 K C 2.018 178.527 176.600 -0.152 0.000 1.048 187 K CA 1.396 57.561 56.287 -0.203 0.000 0.966 187 K CB -0.666 31.798 32.500 -0.060 0.000 0.754 187 K HN 0.225 nan 8.250 nan 0.000 0.466 188 S N 0.347 115.984 115.700 -0.105 0.000 2.607 188 S HA -0.021 4.449 4.470 0.000 0.000 0.224 188 S C 0.569 174.910 174.600 -0.431 0.000 0.969 188 S CA -0.041 58.019 58.200 -0.234 0.000 0.927 188 S CB -0.314 62.736 63.200 -0.250 0.000 0.772 188 S HN 0.170 nan 8.310 nan 0.000 0.533 189 H N 0.703 119.727 119.070 -0.078 0.000 2.569 189 H HA 0.398 4.954 4.556 0.000 0.000 0.357 189 H C 1.058 176.285 175.328 -0.167 0.000 1.153 189 H CA -0.622 55.351 56.048 -0.125 0.000 1.193 189 H CB 1.688 31.339 29.762 -0.185 0.000 1.602 189 H HN 0.183 nan 8.280 nan 0.000 0.523 190 R N 1.506 121.995 120.500 -0.017 0.000 2.090 190 R HA -0.041 4.299 4.340 0.000 0.000 0.228 190 R C -0.227 176.042 176.300 -0.052 0.000 1.110 190 R CA 1.171 57.238 56.100 -0.055 0.000 0.973 190 R CB 0.330 30.608 30.300 -0.037 0.000 0.869 190 R HN 0.601 nan 8.270 nan 0.000 0.440 191 S N -2.531 113.154 115.700 -0.024 0.000 2.587 191 S HA 0.399 4.869 4.470 0.000 0.000 0.269 191 S C -1.444 173.170 174.600 0.024 0.000 1.154 191 S CA -1.073 57.153 58.200 0.043 0.000 0.824 191 S CB 1.015 64.246 63.200 0.052 0.000 1.118 191 S HN 0.155 nan 8.310 nan 0.000 0.462 192 Y N 0.789 121.192 120.300 0.172 0.000 2.524 192 Y HA 0.758 5.308 4.550 0.000 0.000 0.344 192 Y C 0.406 176.420 175.900 0.189 0.000 1.012 192 Y CA -0.179 58.052 58.100 0.218 0.000 1.068 192 Y CB 2.522 41.214 38.460 0.387 0.000 1.249 192 Y HN 1.064 nan 8.280 nan 0.000 0.468 193 S N 0.233 116.113 115.700 0.299 0.000 2.549 193 S HA 0.547 5.017 4.470 0.000 0.000 0.280 193 S C -1.554 173.004 174.600 -0.069 0.000 1.109 193 S CA -0.861 57.402 58.200 0.106 0.000 0.905 193 S CB 1.395 64.605 63.200 0.016 0.000 1.081 193 S HN 0.807 nan 8.310 nan 0.000 0.477 194 c N 2.645 121.059 118.600 -0.310 0.000 2.281 194 c HA 0.624 5.194 4.570 0.000 0.000 0.323 194 c C -0.262 173.582 174.090 -0.409 0.000 1.270 194 c CA -0.079 55.829 56.329 -0.702 0.000 1.559 194 c CB -0.176 41.813 42.510 -0.869 0.000 2.239 194 c HN 0.998 nan 8.230 nan 0.000 0.488 195 Q N 4.384 123.964 119.800 -0.365 0.000 2.372 195 Q HA 0.607 4.947 4.340 0.000 0.000 0.259 195 Q C -1.221 174.639 176.000 -0.233 0.000 0.993 195 Q CA -0.302 55.364 55.803 -0.229 0.000 0.854 195 Q CB 1.328 29.973 28.738 -0.155 0.000 1.231 195 Q HN 0.727 nan 8.270 nan 0.000 0.462 196 V N 3.936 123.727 119.914 -0.206 0.000 2.347 196 V HA 0.348 4.468 4.120 0.000 0.000 0.280 196 V C -0.115 175.894 176.094 -0.141 0.000 1.021 196 V CA -0.577 61.603 62.300 -0.199 0.000 0.847 196 V CB 1.580 33.260 31.823 -0.237 0.000 0.990 196 V HN 0.764 nan 8.190 nan 0.000 0.444 197 T N 4.832 119.316 114.554 -0.117 0.000 2.799 197 T HA 0.403 4.753 4.350 0.000 0.000 0.286 197 T C -0.495 174.180 174.700 -0.041 0.000 0.973 197 T CA -0.130 61.926 62.100 -0.072 0.000 1.035 197 T CB 0.259 69.085 68.868 -0.069 0.000 0.932 197 T HN 0.735 nan 8.240 nan 0.000 0.469 198 H N 3.038 122.032 119.070 -0.127 0.000 3.018 198 H HA 0.131 4.687 4.556 0.000 0.000 0.334 198 H C -0.517 174.774 175.328 -0.061 0.000 0.983 198 H CA -0.360 55.618 56.048 -0.117 0.000 1.363 198 H CB 0.774 30.452 29.762 -0.141 0.000 1.668 198 H HN 0.675 nan 8.280 nan 0.000 0.513 199 E N 3.004 122.962 120.200 -0.405 0.000 2.297 199 E HA -0.195 4.155 4.350 0.000 0.000 0.228 199 E C 0.691 177.223 176.600 -0.114 0.000 1.213 199 E CA 1.300 57.529 56.400 -0.285 0.000 0.712 199 E CB -1.660 27.838 29.700 -0.336 0.000 1.202 199 E HN 1.171 nan 8.360 nan 0.000 0.376 204 T N 2.243 116.783 114.554 -0.024 0.000 2.797 204 T HA 0.613 4.963 4.350 0.000 0.000 0.279 204 T C -0.535 174.133 174.700 -0.053 0.000 0.991 204 T CA -0.504 61.568 62.100 -0.047 0.000 0.979 204 T CB 1.256 70.092 68.868 -0.053 0.000 0.943 204 T HN 0.388 nan 8.240 nan 0.000 0.444 205 V N 3.436 123.304 119.914 -0.077 0.000 2.384 205 V HA 0.466 4.586 4.120 0.000 0.000 0.287 205 V C 0.113 176.143 176.094 -0.107 0.000 1.020 205 V CA -0.762 61.488 62.300 -0.084 0.000 0.850 205 V CB 1.492 33.259 31.823 -0.094 0.000 0.987 205 V HN 0.850 nan 8.190 nan 0.000 0.436 206 E N 4.267 124.412 120.200 -0.093 0.000 2.183 206 E HA 0.557 4.907 4.350 0.000 0.000 0.271 206 E C -1.099 175.443 176.600 -0.096 0.000 0.919 206 E CA -0.852 55.486 56.400 -0.104 0.000 0.781 206 E CB 1.309 30.962 29.700 -0.078 0.000 1.140 206 E HN 0.447 nan 8.360 nan 0.000 0.402 207 K N 1.955 122.286 120.400 -0.115 0.000 2.375 207 K HA 0.515 4.835 4.320 0.000 0.000 0.249 207 K C -1.041 175.529 176.600 -0.051 0.000 0.942 207 K CA -0.765 55.467 56.287 -0.091 0.000 0.806 207 K CB 2.219 34.644 32.500 -0.125 0.000 1.227 207 K HN 0.523 nan 8.250 nan 0.000 0.430 208 T N 0.482 115.032 114.554 -0.006 0.000 2.900 208 T HA 0.627 4.977 4.350 0.000 0.000 0.295 208 T C -0.862 173.903 174.700 0.107 0.000 1.044 208 T CA -0.722 61.414 62.100 0.061 0.000 0.995 208 T CB 1.731 70.626 68.868 0.044 0.000 1.072 208 T HN 0.402 nan 8.240 nan 0.000 0.473 209 V N -0.920 119.122 119.914 0.214 0.000 3.049 209 V HA 1.064 5.184 4.120 0.000 0.000 0.309 209 V C -0.987 175.328 176.094 0.367 0.000 1.148 209 V CA -1.238 61.239 62.300 0.295 0.000 0.990 209 V CB 1.469 33.505 31.823 0.354 0.000 1.039 209 V HN 1.197 nan 8.190 nan 0.000 0.430 210 A N 3.002 125.999 122.820 0.295 0.000 2.515 210 A HA 1.028 5.348 4.320 0.000 0.000 0.298 210 A C -2.742 174.831 177.584 -0.018 0.000 1.059 210 A CA -1.555 50.507 52.037 0.041 0.000 0.698 210 A CB 1.191 20.198 19.000 0.011 0.000 1.289 210 A HN 0.845 nan 8.150 nan 0.000 0.404 211 P HA 0.000 nan 4.420 nan 0.000 0.216 211 P CA 0.000 62.941 63.100 -0.264 0.000 0.800 211 P CB 0.000 31.348 31.700 -0.587 0.000 0.726