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 1ipk_1_A DATA FIRST_RESID 8 DATA SEQUENCE NNPFYFRSSN SFQTLFENQN GRIRLLQRFN KRSPQLENLR DYRIVQFQSK DATA SEQUENCE PNTILLPHHA DADFLLFVLS GRAILTLVNN DDRDSYNLHP GDAQRIPAGT DATA SEQUENCE TYYLVNPHDH QNLKIIKLAI PVNKPGRYDD FFLSSTQAQQ SYLQGFSHNI DATA SEQUENCE LETSFHSEFE EINRVLFXXX XXXXXQEGVI VELSKEQIRQ LSRRAKSSSR DATA SEQUENCE KTISSEDEPF NLRSRNPIYS NNFGKFFEIT PEKNPQLRDL DIFLSSVDIN DATA SEQUENCE EGALLLPHFN SKAIVILVIN EGDANIELVG IKEQXXXXXX XXXPLEVQRY DATA SEQUENCE RAELSEDDVF VIPAAYPFVV NATSNLNFLA FGINAENNQR NFLAGEKDNV DATA SEQUENCE VRQIERQVQE LAFPGSAQDV ERLLKKQRES YFVDA 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 0.000 175.612 175.510 0.169 0.000 1.280 8 N CA 0.000 53.150 53.050 0.167 0.000 0.885 8 N CB 0.000 38.556 38.487 0.114 0.000 1.341 9 N N 1.303 120.142 118.700 0.231 0.000 2.319 9 N HA 0.623 5.363 4.740 -0.000 0.000 0.305 9 N C -2.000 173.481 175.510 -0.049 0.000 1.103 9 N CA -1.746 51.433 53.050 0.215 0.000 0.815 9 N CB 2.133 40.918 38.487 0.496 0.000 1.288 9 N HN -0.002 nan 8.380 nan 0.000 0.493 10 P HA -0.198 nan 4.420 nan 0.000 0.218 10 P C -0.021 176.739 177.300 -0.900 0.000 1.147 10 P CA 1.413 64.124 63.100 -0.648 0.000 0.827 10 P CB -0.123 31.087 31.700 -0.818 0.000 0.778 11 F N -3.080 116.592 119.950 -0.464 0.000 2.692 11 F HA 0.188 4.715 4.527 -0.000 0.000 0.303 11 F C 0.990 176.306 175.800 -0.806 0.000 1.114 11 F CA -0.402 57.208 58.000 -0.650 0.000 1.361 11 F CB -0.617 37.864 39.000 -0.865 0.000 1.063 11 F HN -0.130 nan 8.300 nan 0.000 0.550 12 Y N 0.606 120.582 120.300 -0.539 0.000 2.575 12 Y HA 0.444 4.994 4.550 -0.001 0.000 0.326 12 Y C -1.088 174.702 175.900 -0.183 0.000 0.979 12 Y CA -1.424 56.549 58.100 -0.211 0.000 1.286 12 Y CB 0.113 38.617 38.460 0.075 0.000 1.093 12 Y HN -0.115 nan 8.280 nan 0.000 0.501 13 F N 5.783 125.481 119.950 -0.420 0.000 2.350 13 F HA 0.399 4.926 4.527 -0.000 0.000 0.365 13 F C 0.467 175.951 175.800 -0.527 0.000 1.122 13 F CA -0.547 57.210 58.000 -0.405 0.000 1.139 13 F CB 0.705 39.557 39.000 -0.246 0.000 1.220 13 F HN 0.394 nan 8.300 nan 0.000 0.499 14 R N 1.889 122.139 120.500 -0.417 0.000 2.298 14 R HA 0.119 4.459 4.340 -0.000 0.000 0.310 14 R C 1.432 177.762 176.300 0.051 0.000 1.068 14 R CA 0.323 56.285 56.100 -0.231 0.000 0.957 14 R CB 0.998 31.222 30.300 -0.127 0.000 1.003 14 R HN 0.854 nan 8.270 nan 0.000 0.454 15 S N 2.140 117.952 115.700 0.187 0.000 2.389 15 S HA -0.286 4.183 4.470 -0.000 0.000 0.231 15 S C 1.946 176.740 174.600 0.323 0.000 1.052 15 S CA 1.848 60.281 58.200 0.388 0.000 1.053 15 S CB -0.450 62.922 63.200 0.287 0.000 0.886 15 S HN 0.760 nan 8.310 nan 0.000 0.456 16 S N 3.647 119.454 115.700 0.178 0.000 2.368 16 S HA -0.137 4.333 4.470 -0.000 0.000 0.225 16 S C 1.260 175.931 174.600 0.119 0.000 1.030 16 S CA 1.225 59.504 58.200 0.131 0.000 0.999 16 S CB -0.830 62.429 63.200 0.099 0.000 0.844 16 S HN 0.880 nan 8.310 nan 0.000 0.459 17 N N -0.290 118.465 118.700 0.092 0.000 2.365 17 N HA 0.249 4.989 4.740 -0.000 0.000 0.257 17 N C -0.152 175.379 175.510 0.035 0.000 1.287 17 N CA 0.071 53.157 53.050 0.060 0.000 0.882 17 N CB 1.050 39.555 38.487 0.030 0.000 1.250 17 N HN 0.277 nan 8.380 nan 0.000 0.507 18 S N -0.173 115.552 115.700 0.043 0.000 2.578 18 S HA 0.287 4.756 4.470 -0.000 0.000 0.228 18 S C 0.003 174.493 174.600 -0.183 0.000 1.022 18 S CA -0.346 57.819 58.200 -0.059 0.000 0.967 18 S CB 0.291 63.453 63.200 -0.064 0.000 0.914 18 S HN 0.164 nan 8.310 nan 0.000 0.515 19 F N 2.195 122.150 119.950 0.009 0.000 2.440 19 F HA 0.557 5.084 4.527 -0.000 0.000 0.328 19 F C 0.288 176.088 175.800 0.000 0.000 1.070 19 F CA -0.834 57.166 58.000 0.002 0.000 1.011 19 F CB 1.148 40.157 39.000 0.015 0.000 1.226 19 F HN -0.065 nan 8.300 nan 0.000 0.491 20 Q N 1.675 121.631 119.800 0.259 0.000 2.303 20 Q HA 0.310 4.650 4.340 -0.000 0.000 0.267 20 Q C -1.378 174.693 176.000 0.118 0.000 1.011 20 Q CA -0.639 55.239 55.803 0.125 0.000 0.740 20 Q CB 1.482 30.252 28.738 0.053 0.000 1.250 20 Q HN 0.667 nan 8.270 nan 0.000 0.458 21 T N 5.133 119.732 114.554 0.075 0.000 2.908 21 T HA 0.072 4.422 4.350 -0.000 0.000 0.301 21 T C 1.077 175.783 174.700 0.010 0.000 1.019 21 T CA 0.228 62.361 62.100 0.054 0.000 1.152 21 T CB 0.424 69.307 68.868 0.026 0.000 0.966 21 T HN 0.642 nan 8.240 nan 0.000 0.540 22 L N 1.659 122.908 121.223 0.043 0.000 2.189 22 L HA 0.344 4.684 4.340 -0.000 0.000 0.199 22 L C 0.066 176.706 176.870 -0.383 0.000 1.074 22 L CA 0.906 55.666 54.840 -0.133 0.000 0.783 22 L CB 0.062 42.173 42.059 0.086 0.000 0.955 22 L HN 0.541 nan 8.230 nan 0.000 0.460 23 F N -1.185 118.790 119.950 0.042 0.000 2.613 23 F HA 0.566 5.093 4.527 -0.000 0.000 0.314 23 F C -0.450 175.357 175.800 0.013 0.000 1.075 23 F CA -0.785 57.221 58.000 0.009 0.000 0.945 23 F CB 2.129 41.126 39.000 -0.006 0.000 1.310 23 F HN -0.180 nan 8.300 nan 0.000 0.467 24 E N 1.761 122.076 120.200 0.192 0.000 2.745 24 E HA 0.294 4.643 4.350 -0.000 0.000 0.306 24 E C -2.092 174.539 176.600 0.052 0.000 1.090 24 E CA -0.667 55.792 56.400 0.098 0.000 0.893 24 E CB 1.360 31.096 29.700 0.060 0.000 1.205 24 E HN 0.754 nan 8.360 nan 0.000 0.438 25 N N 1.724 120.442 118.700 0.030 0.000 3.387 25 N HA 0.084 4.824 4.740 -0.000 0.000 0.322 25 N C 0.540 176.050 175.510 0.000 0.000 1.588 25 N CA -0.385 52.672 53.050 0.012 0.000 0.778 25 N CB -0.004 38.489 38.487 0.010 0.000 1.883 25 N HN 0.502 nan 8.380 nan 0.000 0.628 26 Q N -0.291 119.507 119.800 -0.003 0.000 2.439 26 Q HA -0.032 4.308 4.340 -0.000 0.000 0.211 26 Q C -0.065 175.928 176.000 -0.012 0.000 0.978 26 Q CA 1.443 57.241 55.803 -0.007 0.000 0.897 26 Q CB -0.734 28.001 28.738 -0.005 0.000 0.956 26 Q HN 0.698 nan 8.270 nan 0.000 0.483 27 N N 0.082 118.777 118.700 -0.010 0.000 2.368 27 N HA 0.122 4.862 4.740 -0.000 0.000 0.176 27 N C 0.817 176.303 175.510 -0.039 0.000 1.021 27 N CA 0.553 53.595 53.050 -0.013 0.000 0.888 27 N CB 0.471 38.959 38.487 0.002 0.000 0.995 27 N HN 0.370 nan 8.380 nan 0.000 0.437 28 G N 0.068 108.842 108.800 -0.044 0.000 2.677 28 G HA2 0.474 4.433 3.960 -0.000 0.000 0.283 28 G HA3 0.474 4.433 3.960 -0.000 0.000 0.283 28 G C -1.707 173.151 174.900 -0.070 0.000 1.221 28 G CA -0.605 44.431 45.100 -0.107 0.000 0.851 28 G HN 0.111 nan 8.290 nan 0.000 0.504 29 R N -0.453 119.992 120.500 -0.092 0.000 3.070 29 R HA 0.341 4.681 4.340 -0.000 0.000 0.249 29 R C -2.342 173.988 176.300 0.050 0.000 1.124 29 R CA -0.547 55.550 56.100 -0.004 0.000 1.111 29 R CB 0.398 30.673 30.300 -0.041 0.000 1.268 29 R HN 0.552 nan 8.270 nan 0.000 0.466 30 I N 4.622 125.308 120.570 0.193 0.000 2.465 30 I HA 0.577 4.746 4.170 -0.000 0.000 0.291 30 I C -0.189 176.064 176.117 0.227 0.000 1.014 30 I CA -0.998 60.472 61.300 0.284 0.000 1.093 30 I CB 2.038 40.303 38.000 0.441 0.000 1.267 30 I HN 0.621 nan 8.210 nan 0.000 0.431 31 R N 5.865 126.479 120.500 0.189 0.000 2.740 31 R HA 0.722 5.061 4.340 -0.000 0.000 0.273 31 R C -1.742 174.773 176.300 0.359 0.000 0.998 31 R CA -0.998 55.228 56.100 0.210 0.000 0.900 31 R CB 2.096 32.455 30.300 0.097 0.000 1.223 31 R HN 0.448 nan 8.270 nan 0.000 0.466 32 L N 2.478 123.913 121.223 0.354 0.000 2.322 32 L HA 0.434 4.774 4.340 -0.000 0.000 0.279 32 L C -0.503 176.463 176.870 0.159 0.000 1.036 32 L CA -1.362 53.645 54.840 0.278 0.000 0.807 32 L CB 1.862 44.014 42.059 0.156 0.000 1.226 32 L HN 0.548 nan 8.230 nan 0.000 0.433 33 L N 2.798 123.890 121.223 -0.218 0.000 2.375 33 L HA 0.294 4.633 4.340 -0.000 0.000 0.271 33 L C 0.063 176.644 176.870 -0.483 0.000 1.107 33 L CA 0.013 54.363 54.840 -0.815 0.000 0.806 33 L CB 1.348 42.772 42.059 -1.059 0.000 1.146 33 L HN 0.584 nan 8.230 nan 0.000 0.447 34 Q N 2.852 122.414 119.800 -0.397 0.000 2.651 34 Q HA 0.230 4.570 4.340 -0.000 0.000 0.224 34 Q C -0.507 175.285 176.000 -0.347 0.000 1.094 34 Q CA -0.227 55.433 55.803 -0.238 0.000 1.018 34 Q CB 0.012 28.698 28.738 -0.085 0.000 1.292 34 Q HN 0.502 nan 8.270 nan 0.000 0.588 35 R N 0.208 120.595 120.500 -0.189 0.000 2.489 35 R HA 0.015 4.354 4.340 -0.000 0.000 0.287 35 R C 0.317 176.559 176.300 -0.097 0.000 1.053 35 R CA -0.160 55.839 56.100 -0.169 0.000 1.036 35 R CB 0.185 30.453 30.300 -0.053 0.000 0.966 35 R HN 0.566 nan 8.270 nan 0.000 0.432 36 F N 1.884 121.819 119.950 -0.024 0.000 2.216 36 F HA -0.220 4.307 4.527 -0.001 0.000 0.300 36 F C 1.985 177.846 175.800 0.102 0.000 1.085 36 F CA 1.989 60.029 58.000 0.067 0.000 1.326 36 F CB -0.402 38.588 39.000 -0.018 0.000 1.027 36 F HN 0.689 nan 8.300 nan 0.000 0.497 37 N N 0.387 119.212 118.700 0.209 0.000 2.251 37 N HA -0.157 4.583 4.740 -0.000 0.000 0.181 37 N C 1.771 177.314 175.510 0.055 0.000 1.019 37 N CA 0.902 54.016 53.050 0.107 0.000 0.862 37 N CB -0.616 37.911 38.487 0.066 0.000 0.992 37 N HN 0.238 nan 8.380 nan 0.000 0.429 38 K N 0.994 121.419 120.400 0.042 0.000 2.173 38 K HA -0.160 4.160 4.320 -0.000 0.000 0.207 38 K C 2.171 178.767 176.600 -0.007 0.000 1.046 38 K CA 0.900 57.192 56.287 0.009 0.000 0.929 38 K CB -0.059 32.440 32.500 -0.002 0.000 0.720 38 K HN 0.092 nan 8.250 nan 0.000 0.453 39 R N 0.484 120.991 120.500 0.012 0.000 2.070 39 R HA -0.043 4.297 4.340 -0.000 0.000 0.232 39 R C 0.352 176.576 176.300 -0.127 0.000 1.138 39 R CA 1.715 57.763 56.100 -0.088 0.000 0.936 39 R CB -0.160 30.035 30.300 -0.174 0.000 0.839 39 R HN 0.454 nan 8.270 nan 0.000 0.429 40 S N -2.017 113.619 115.700 -0.106 0.000 2.535 40 S HA 0.289 4.759 4.470 -0.000 0.000 0.272 40 S C -2.493 172.059 174.600 -0.080 0.000 1.149 40 S CA -1.291 56.832 58.200 -0.127 0.000 0.888 40 S CB 2.490 65.545 63.200 -0.242 0.000 1.110 40 S HN -0.152 nan 8.310 nan 0.000 0.463 41 P HA -0.114 nan 4.420 nan 0.000 0.215 41 P C 1.457 178.739 177.300 -0.030 0.000 1.153 41 P CA 1.164 64.247 63.100 -0.028 0.000 0.853 41 P CB -0.010 31.679 31.700 -0.017 0.000 0.788 42 Q N -0.891 118.876 119.800 -0.056 0.000 2.366 42 Q HA -0.167 4.173 4.340 -0.000 0.000 0.214 42 Q C 0.376 176.363 176.000 -0.022 0.000 0.994 42 Q CA 0.997 56.780 55.803 -0.032 0.000 0.909 42 Q CB -0.541 28.138 28.738 -0.098 0.000 0.918 42 Q HN 0.381 nan 8.270 nan 0.000 0.436 43 L N 0.171 121.370 121.223 -0.042 0.000 2.679 43 L HA 0.240 4.580 4.340 -0.000 0.000 0.238 43 L C 0.891 177.772 176.870 0.019 0.000 1.330 43 L CA -0.213 54.617 54.840 -0.016 0.000 0.935 43 L CB 0.678 42.739 42.059 0.003 0.000 1.243 43 L HN -0.070 nan 8.230 nan 0.000 0.484 44 E N 0.295 120.502 120.200 0.011 0.000 2.476 44 E HA 0.061 4.410 4.350 -0.000 0.000 0.199 44 E C 0.446 177.059 176.600 0.022 0.000 1.021 44 E CA 0.067 56.481 56.400 0.022 0.000 0.907 44 E CB 0.556 30.264 29.700 0.013 0.000 0.974 44 E HN 0.485 nan 8.360 nan 0.000 0.489 45 N N 0.325 119.032 118.700 0.011 0.000 2.322 45 N HA 0.122 4.862 4.740 -0.000 0.000 0.216 45 N C 0.382 175.926 175.510 0.057 0.000 1.144 45 N CA 0.238 53.301 53.050 0.022 0.000 0.830 45 N CB 0.356 38.846 38.487 0.005 0.000 1.034 45 N HN 0.132 nan 8.380 nan 0.000 0.484 46 L N -0.405 120.857 121.223 0.066 0.000 3.410 46 L HA 0.202 4.541 4.340 -0.000 0.000 0.309 46 L C 1.634 178.631 176.870 0.212 0.000 1.254 46 L CA -0.031 54.903 54.840 0.156 0.000 1.048 46 L CB 0.429 42.402 42.059 -0.143 0.000 1.442 46 L HN 0.122 nan 8.230 nan 0.000 0.615 47 R N -0.743 119.814 120.500 0.094 0.000 2.105 47 R HA -0.166 4.173 4.340 -0.000 0.000 0.239 47 R C 0.688 176.972 176.300 -0.027 0.000 1.135 47 R CA 1.959 58.090 56.100 0.052 0.000 0.967 47 R CB -0.476 29.828 30.300 0.007 0.000 0.861 47 R HN 0.138 nan 8.270 nan 0.000 0.442 48 D N -0.464 119.830 120.400 -0.177 0.000 2.347 48 D HA -0.014 4.626 4.640 -0.000 0.000 0.215 48 D C -0.404 175.593 176.300 -0.505 0.000 0.976 48 D CA 0.824 54.590 54.000 -0.390 0.000 0.884 48 D CB -0.006 40.438 40.800 -0.592 0.000 0.915 48 D HN 0.249 nan 8.370 nan 0.000 0.526 49 Y N 0.204 120.529 120.300 0.040 0.000 2.361 49 Y HA 0.530 5.080 4.550 -0.001 0.000 0.332 49 Y C 0.816 176.747 175.900 0.052 0.000 1.101 49 Y CA -0.738 57.385 58.100 0.038 0.000 1.137 49 Y CB 1.157 39.648 38.460 0.052 0.000 1.207 49 Y HN -0.427 nan 8.280 nan 0.000 0.463 50 R N 2.947 123.499 120.500 0.086 0.000 2.628 50 R HA 0.540 4.880 4.340 -0.000 0.000 0.288 50 R C -1.267 174.999 176.300 -0.058 0.000 0.980 50 R CA -0.771 55.293 56.100 -0.060 0.000 0.891 50 R CB 2.493 32.793 30.300 -0.001 0.000 1.188 50 R HN 0.734 nan 8.270 nan 0.000 0.450 51 I N 2.683 123.167 120.570 -0.145 0.000 2.460 51 I HA 0.450 4.620 4.170 -0.000 0.000 0.298 51 I C -0.209 175.965 176.117 0.095 0.000 0.989 51 I CA -0.996 60.273 61.300 -0.051 0.000 1.173 51 I CB 2.028 39.985 38.000 -0.071 0.000 1.338 51 I HN 0.114 nan 8.210 nan 0.000 0.456 52 V N 5.518 125.537 119.914 0.175 0.000 2.789 52 V HA 0.398 4.518 4.120 -0.000 0.000 0.311 52 V C -0.520 175.724 176.094 0.251 0.000 1.073 52 V CA -0.740 61.716 62.300 0.261 0.000 0.921 52 V CB 2.090 34.053 31.823 0.233 0.000 1.009 52 V HN 0.677 nan 8.190 nan 0.000 0.426 53 Q N 2.654 122.600 119.800 0.244 0.000 2.340 53 Q HA 0.595 4.934 4.340 -0.000 0.000 0.268 53 Q C -2.152 173.961 176.000 0.187 0.000 1.031 53 Q CA -0.572 55.323 55.803 0.154 0.000 0.804 53 Q CB 2.477 31.195 28.738 -0.034 0.000 1.286 53 Q HN 0.727 nan 8.270 nan 0.000 0.448 54 F N 3.559 123.529 119.950 0.033 0.000 2.518 54 F HA 0.388 4.915 4.527 -0.001 0.000 0.323 54 F C -1.484 174.331 175.800 0.024 0.000 1.129 54 F CA -0.339 57.682 58.000 0.035 0.000 0.920 54 F CB 1.497 40.525 39.000 0.046 0.000 1.160 54 F HN 0.428 nan 8.300 nan 0.000 0.440 55 Q N 4.598 123.943 119.800 -0.759 0.000 2.285 55 Q HA 0.612 4.952 4.340 -0.000 0.000 0.269 55 Q C -1.326 174.228 176.000 -0.743 0.000 1.030 55 Q CA -1.037 54.379 55.803 -0.645 0.000 0.788 55 Q CB 2.159 30.728 28.738 -0.282 0.000 1.266 55 Q HN 0.617 nan 8.270 nan 0.000 0.438 56 S N 1.325 116.652 115.700 -0.622 0.000 2.607 56 S HA 0.587 5.057 4.470 -0.000 0.000 0.303 56 S C -0.451 174.057 174.600 -0.153 0.000 1.086 56 S CA -1.170 56.828 58.200 -0.337 0.000 0.995 56 S CB 1.924 65.019 63.200 -0.175 0.000 1.084 56 S HN 0.416 nan 8.310 nan 0.000 0.507 57 K N 1.162 121.514 120.400 -0.080 0.000 2.098 57 K HA 0.421 4.740 4.320 -0.000 0.000 0.244 57 K C -2.553 174.044 176.600 -0.006 0.000 1.014 57 K CA -2.229 54.035 56.287 -0.038 0.000 0.917 57 K CB 0.217 32.703 32.500 -0.023 0.000 1.072 57 K HN 0.397 nan 8.250 nan 0.000 0.477 58 P HA -0.076 nan 4.420 nan 0.000 0.267 58 P C -1.062 176.247 177.300 0.016 0.000 1.200 58 P CA 0.394 63.512 63.100 0.030 0.000 0.772 58 P CB 0.035 31.759 31.700 0.039 0.000 0.855 59 N N -1.114 117.595 118.700 0.016 0.000 2.648 59 N HA -0.125 4.614 4.740 -0.000 0.000 0.265 59 N C -0.309 175.215 175.510 0.024 0.000 1.100 59 N CA 1.219 54.275 53.050 0.010 0.000 0.715 59 N CB -1.185 37.295 38.487 -0.010 0.000 0.881 59 N HN 0.724 nan 8.380 nan 0.000 0.548 60 T N -2.328 112.255 114.554 0.047 0.000 2.778 60 T HA 0.840 5.190 4.350 -0.000 0.000 0.293 60 T C -0.422 174.338 174.700 0.099 0.000 1.144 60 T CA -0.881 61.257 62.100 0.062 0.000 1.010 60 T CB 2.561 71.466 68.868 0.062 0.000 1.325 60 T HN 0.183 nan 8.240 nan 0.000 0.515 61 I N -0.377 120.262 120.570 0.114 0.000 3.093 61 I HA 0.546 4.716 4.170 -0.000 0.000 0.308 61 I C -1.818 174.398 176.117 0.166 0.000 1.303 61 I CA -1.578 59.809 61.300 0.146 0.000 0.975 61 I CB 2.355 40.415 38.000 0.101 0.000 1.286 61 I HN 0.660 nan 8.210 nan 0.000 0.459 62 L N 6.244 127.581 121.223 0.190 0.000 2.319 62 L HA 0.490 4.830 4.340 -0.000 0.000 0.281 62 L C -0.761 176.226 176.870 0.195 0.000 1.005 62 L CA -0.832 54.118 54.840 0.184 0.000 0.828 62 L CB 1.490 43.633 42.059 0.140 0.000 1.227 62 L HN 0.520 nan 8.230 nan 0.000 0.415 63 L N 6.111 127.432 121.223 0.164 0.000 2.485 63 L HA 0.126 4.466 4.340 -0.000 0.000 0.275 63 L C -1.879 175.162 176.870 0.285 0.000 1.207 63 L CA -1.645 53.291 54.840 0.160 0.000 0.855 63 L CB -0.252 41.859 42.059 0.087 0.000 1.114 63 L HN 0.390 nan 8.230 nan 0.000 0.485 64 P HA -0.084 nan 4.420 nan 0.000 0.261 64 P C -0.847 176.600 177.300 0.245 0.000 1.158 64 P CA 0.871 64.084 63.100 0.188 0.000 0.758 64 P CB 0.163 31.962 31.700 0.164 0.000 0.763 65 H N 0.940 119.980 119.070 -0.050 0.000 3.005 65 H HA 0.369 4.925 4.556 -0.000 0.000 0.311 65 H C -1.594 173.670 175.328 -0.107 0.000 1.366 65 H CA -0.776 55.201 56.048 -0.119 0.000 1.210 65 H CB 1.301 30.611 29.762 -0.752 0.000 1.894 65 H HN 0.602 nan 8.280 nan 0.000 0.520 66 H N 1.677 120.713 119.070 -0.056 0.000 2.865 66 H HA 0.854 5.410 4.556 -0.000 0.000 0.372 66 H C -1.698 173.729 175.328 0.166 0.000 1.173 66 H CA -0.423 55.613 56.048 -0.021 0.000 1.147 66 H CB 2.013 31.736 29.762 -0.065 0.000 1.805 66 H HN 0.888 nan 8.280 nan 0.000 0.553 67 A N 1.609 124.460 122.820 0.051 0.000 2.475 67 A HA 0.296 4.616 4.320 -0.000 0.000 0.301 67 A C -0.615 176.929 177.584 -0.067 0.000 1.059 67 A CA -0.455 51.626 52.037 0.074 0.000 0.710 67 A CB 1.180 20.452 19.000 0.453 0.000 1.288 67 A HN 0.810 nan 8.150 nan 0.000 0.408 68 D N 0.826 121.189 120.400 -0.062 0.000 3.032 68 D HA 0.438 5.078 4.640 -0.000 0.000 0.241 68 D C 0.007 176.241 176.300 -0.111 0.000 1.196 68 D CA 0.561 54.502 54.000 -0.099 0.000 0.927 68 D CB -0.070 40.683 40.800 -0.079 0.000 1.129 68 D HN 0.783 nan 8.370 nan 0.000 0.458 69 A N 0.362 123.017 122.820 -0.276 0.000 2.488 69 A HA 0.416 4.736 4.320 -0.000 0.000 0.298 69 A C -1.263 175.944 177.584 -0.627 0.000 1.044 69 A CA -1.003 50.727 52.037 -0.511 0.000 0.693 69 A CB 1.362 19.823 19.000 -0.898 0.000 1.272 69 A HN 0.095 nan 8.150 nan 0.000 0.402 70 D N 0.890 121.039 120.400 -0.418 0.000 2.348 70 D HA 0.492 5.132 4.640 -0.000 0.000 0.253 70 D C -0.923 175.179 176.300 -0.330 0.000 1.161 70 D CA 1.094 54.931 54.000 -0.273 0.000 0.876 70 D CB 0.191 40.913 40.800 -0.129 0.000 1.160 70 D HN 0.326 nan 8.370 nan 0.000 0.459 71 F N 2.985 122.887 119.950 -0.081 0.000 2.443 71 F HA 0.426 4.953 4.527 -0.000 0.000 0.335 71 F C -0.198 175.564 175.800 -0.063 0.000 1.104 71 F CA -1.278 56.666 58.000 -0.093 0.000 1.013 71 F CB 1.345 40.278 39.000 -0.111 0.000 1.136 71 F HN 0.159 nan 8.300 nan 0.000 0.470 72 L N 6.675 128.028 121.223 0.216 0.000 2.377 72 L HA 0.534 4.874 4.340 -0.000 0.000 0.270 72 L C -1.298 175.681 176.870 0.182 0.000 0.991 72 L CA -0.717 54.222 54.840 0.165 0.000 0.851 72 L CB 0.918 43.094 42.059 0.196 0.000 1.218 72 L HN 0.529 nan 8.230 nan 0.000 0.420 73 L N 2.592 123.866 121.223 0.085 0.000 2.344 73 L HA 0.771 5.111 4.340 -0.000 0.000 0.272 73 L C -1.287 175.663 176.870 0.132 0.000 1.035 73 L CA -0.220 54.673 54.840 0.089 0.000 0.807 73 L CB 1.469 43.489 42.059 -0.064 0.000 1.237 73 L HN 0.522 nan 8.230 nan 0.000 0.442 74 F N 1.847 121.811 119.950 0.023 0.000 2.569 74 F HA 0.701 5.227 4.527 -0.000 0.000 0.312 74 F C -0.980 174.815 175.800 -0.007 0.000 1.109 74 F CA -0.748 57.238 58.000 -0.023 0.000 0.919 74 F CB 2.162 41.157 39.000 -0.007 0.000 1.211 74 F HN 0.387 nan 8.300 nan 0.000 0.446 75 V N 7.485 127.283 119.914 -0.194 0.000 2.385 75 V HA 0.159 4.279 4.120 -0.000 0.000 0.269 75 V C 1.004 177.145 176.094 0.079 0.000 1.043 75 V CA -0.257 62.014 62.300 -0.048 0.000 0.906 75 V CB 0.951 32.687 31.823 -0.145 0.000 0.995 75 V HN 0.878 nan 8.190 nan 0.000 0.467 76 L N 3.012 124.352 121.223 0.194 0.000 2.131 76 L HA 0.098 4.438 4.340 -0.000 0.000 0.206 76 L C 0.829 177.749 176.870 0.084 0.000 1.087 76 L CA 1.028 55.986 54.840 0.196 0.000 0.767 76 L CB 0.173 42.327 42.059 0.157 0.000 0.917 76 L HN 0.871 nan 8.230 nan 0.000 0.441 77 S N -2.293 113.430 115.700 0.039 0.000 2.587 77 S HA 0.661 5.131 4.470 -0.000 0.000 0.269 77 S C -0.278 174.307 174.600 -0.025 0.000 1.154 77 S CA -0.341 57.858 58.200 -0.003 0.000 0.824 77 S CB 1.842 65.035 63.200 -0.011 0.000 1.118 77 S HN 0.427 nan 8.310 nan 0.000 0.462 78 G N 0.858 109.622 108.800 -0.059 0.000 2.814 78 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.677 78 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.677 78 G C -0.984 173.894 174.900 -0.036 0.000 1.429 78 G CA -0.774 44.273 45.100 -0.088 0.000 0.868 78 G HN 0.826 nan 8.290 nan 0.000 0.553 79 R N -0.238 120.256 120.500 -0.010 0.000 2.674 79 R HA 0.851 5.191 4.340 -0.000 0.000 0.266 79 R C 0.250 176.545 176.300 -0.009 0.000 1.016 79 R CA -0.077 56.015 56.100 -0.013 0.000 1.062 79 R CB 1.825 32.149 30.300 0.040 0.000 1.142 79 R HN 1.745 nan 8.270 nan 0.000 0.517 80 A N 1.352 124.138 122.820 -0.057 0.000 2.608 80 A HA 0.551 4.871 4.320 -0.000 0.000 0.292 80 A C -1.358 176.198 177.584 -0.047 0.000 1.066 80 A CA -0.726 51.304 52.037 -0.011 0.000 0.676 80 A CB 1.326 20.342 19.000 0.027 0.000 1.277 80 A HN 0.596 nan 8.150 nan 0.000 0.413 81 I N 1.574 122.143 120.570 -0.002 0.000 2.410 81 I HA 0.446 4.616 4.170 -0.000 0.000 0.286 81 I C -0.872 175.243 176.117 -0.003 0.000 1.009 81 I CA -0.586 60.707 61.300 -0.011 0.000 1.111 81 I CB 1.652 39.656 38.000 0.006 0.000 1.262 81 I HN 0.610 nan 8.210 nan 0.000 0.443 82 L N 6.758 127.972 121.223 -0.017 0.000 2.296 82 L HA 0.628 4.968 4.340 -0.000 0.000 0.286 82 L C -0.531 176.284 176.870 -0.092 0.000 1.023 82 L CA 0.440 55.256 54.840 -0.041 0.000 0.812 82 L CB 1.641 43.675 42.059 -0.042 0.000 1.223 82 L HN 0.534 nan 8.230 nan 0.000 0.421 83 T N 6.155 120.532 114.554 -0.295 0.000 2.792 83 T HA 0.610 4.959 4.350 -0.000 0.000 0.280 83 T C -0.489 174.002 174.700 -0.349 0.000 0.990 83 T CA -0.351 61.478 62.100 -0.453 0.000 0.960 83 T CB 1.130 69.397 68.868 -1.002 0.000 0.939 83 T HN 0.467 nan 8.240 nan 0.000 0.439 84 L N 3.178 124.324 121.223 -0.128 0.000 2.333 84 L HA 0.728 5.067 4.340 -0.000 0.000 0.280 84 L C 0.075 176.951 176.870 0.009 0.000 1.004 84 L CA -1.357 53.480 54.840 -0.005 0.000 0.820 84 L CB 1.679 43.774 42.059 0.060 0.000 1.247 84 L HN 0.505 nan 8.230 nan 0.000 0.416 85 V N 0.106 120.053 119.914 0.054 0.000 2.427 85 V HA 0.611 4.731 4.120 -0.000 0.000 0.286 85 V C -0.380 175.752 176.094 0.063 0.000 1.034 85 V CA -0.391 61.955 62.300 0.076 0.000 0.893 85 V CB 1.328 33.232 31.823 0.135 0.000 0.982 85 V HN 0.737 nan 8.190 nan 0.000 0.452 86 N N 3.678 122.408 118.700 0.051 0.000 2.483 86 N HA 0.324 5.064 4.740 -0.000 0.000 0.285 86 N C 0.686 176.219 175.510 0.039 0.000 1.210 86 N CA -0.196 52.878 53.050 0.039 0.000 0.931 86 N CB 1.251 39.759 38.487 0.035 0.000 1.220 86 N HN 0.896 nan 8.380 nan 0.000 0.542 87 N N -0.337 118.381 118.700 0.030 0.000 2.520 87 N HA -0.142 4.598 4.740 -0.000 0.000 0.185 87 N C 0.003 175.532 175.510 0.032 0.000 1.068 87 N CA 1.033 54.102 53.050 0.032 0.000 0.911 87 N CB -0.058 38.443 38.487 0.023 0.000 0.961 87 N HN 0.599 nan 8.380 nan 0.000 0.446 88 D N -2.701 117.717 120.400 0.030 0.000 2.651 88 D HA 0.181 4.821 4.640 -0.000 0.000 0.280 88 D C -0.706 175.609 176.300 0.026 0.000 1.496 88 D CA -0.313 53.703 54.000 0.027 0.000 0.792 88 D CB 0.200 41.014 40.800 0.022 0.000 1.144 88 D HN -0.012 nan 8.370 nan 0.000 0.470 89 D N 0.090 120.508 120.400 0.030 0.000 2.804 89 D HA 0.295 4.935 4.640 -0.000 0.000 0.309 89 D C -1.539 174.779 176.300 0.029 0.000 1.311 89 D CA -0.393 53.622 54.000 0.025 0.000 0.765 89 D CB 2.065 42.877 40.800 0.021 0.000 1.293 89 D HN -0.060 nan 8.370 nan 0.000 0.434 90 R N 0.992 121.501 120.500 0.015 0.000 2.626 90 R HA 0.434 4.774 4.340 -0.000 0.000 0.274 90 R C -1.880 174.391 176.300 -0.049 0.000 1.031 90 R CA -0.486 55.618 56.100 0.007 0.000 0.898 90 R CB 1.534 31.855 30.300 0.033 0.000 1.222 90 R HN 0.386 nan 8.270 nan 0.000 0.455 91 D N 1.265 121.604 120.400 -0.101 0.000 2.896 91 D HA 0.225 4.865 4.640 -0.000 0.000 0.241 91 D C -1.263 174.758 176.300 -0.465 0.000 1.188 91 D CA -0.297 53.542 54.000 -0.267 0.000 0.879 91 D CB 2.499 43.188 40.800 -0.185 0.000 1.553 91 D HN 0.233 nan 8.370 nan 0.000 0.515 92 S N 1.296 116.645 115.700 -0.584 0.000 2.454 92 S HA 0.558 5.028 4.470 -0.000 0.000 0.306 92 S C -1.320 172.862 174.600 -0.697 0.000 1.100 92 S CA -0.540 57.365 58.200 -0.493 0.000 1.087 92 S CB 0.446 63.508 63.200 -0.230 0.000 1.019 92 S HN 0.209 nan 8.310 nan 0.000 0.480 93 Y N 2.337 122.592 120.300 -0.076 0.000 2.391 93 Y HA 0.376 4.925 4.550 -0.000 0.000 0.341 93 Y C 0.424 176.268 175.900 -0.093 0.000 0.965 93 Y CA -0.933 57.123 58.100 -0.073 0.000 1.067 93 Y CB 1.174 39.583 38.460 -0.086 0.000 1.199 93 Y HN 0.610 nan 8.280 nan 0.000 0.450 94 N N 4.732 123.462 118.700 0.050 0.000 2.558 94 N HA 0.408 5.148 4.740 -0.000 0.000 0.233 94 N C -1.419 173.963 175.510 -0.215 0.000 1.038 94 N CA -0.209 52.786 53.050 -0.093 0.000 0.934 94 N CB 0.445 38.884 38.487 -0.080 0.000 1.175 94 N HN 0.584 nan 8.380 nan 0.000 0.512 95 L N 3.324 124.402 121.223 -0.242 0.000 2.379 95 L HA 0.485 4.825 4.340 -0.000 0.000 0.269 95 L C 0.384 177.004 176.870 -0.416 0.000 1.084 95 L CA -0.768 53.934 54.840 -0.230 0.000 0.802 95 L CB 1.168 43.138 42.059 -0.148 0.000 1.175 95 L HN 0.464 nan 8.230 nan 0.000 0.448 96 H N -0.262 118.750 119.070 -0.098 0.000 2.906 96 H HA 0.392 4.948 4.556 -0.000 0.000 0.337 96 H C -2.518 172.720 175.328 -0.148 0.000 1.257 96 H CA -2.388 53.607 56.048 -0.088 0.000 1.192 96 H CB 1.294 31.015 29.762 -0.068 0.000 1.912 96 H HN 0.288 nan 8.280 nan 0.000 0.573 97 P HA -0.041 nan 4.420 nan 0.000 0.262 97 P C 0.964 178.147 177.300 -0.196 0.000 1.182 97 P CA 1.814 64.863 63.100 -0.085 0.000 0.761 97 P CB 0.171 31.844 31.700 -0.045 0.000 0.795 98 G N 1.958 110.527 108.800 -0.385 0.000 2.217 98 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.246 98 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.246 98 G C -0.017 174.354 174.900 -0.883 0.000 0.990 98 G CA -0.274 44.464 45.100 -0.603 0.000 0.627 98 G HN 0.510 nan 8.290 nan 0.000 0.522 99 D N 1.432 121.436 120.400 -0.661 0.000 2.351 99 D HA 0.635 5.274 4.640 -0.000 0.000 0.251 99 D C 0.406 176.260 176.300 -0.744 0.000 1.137 99 D CA 1.246 54.921 54.000 -0.542 0.000 0.879 99 D CB 1.313 41.941 40.800 -0.285 0.000 1.181 99 D HN 0.860 nan 8.370 nan 0.000 0.448 100 A N 2.937 125.291 122.820 -0.776 0.000 2.374 100 A HA 0.591 4.911 4.320 -0.000 0.000 0.305 100 A C -0.617 176.388 177.584 -0.964 0.000 1.053 100 A CA -0.697 50.914 52.037 -0.709 0.000 0.726 100 A CB 1.579 20.324 19.000 -0.425 0.000 1.229 100 A HN 0.492 nan 8.150 nan 0.000 0.431 101 Q N 0.970 120.466 119.800 -0.506 0.000 2.528 101 Q HA 0.640 4.980 4.340 -0.000 0.000 0.289 101 Q C -0.897 175.018 176.000 -0.142 0.000 1.091 101 Q CA -0.846 54.736 55.803 -0.368 0.000 0.797 101 Q CB 1.736 30.261 28.738 -0.355 0.000 1.466 101 Q HN 0.711 nan 8.270 nan 0.000 0.436 102 R N 3.264 123.730 120.500 -0.056 0.000 2.358 102 R HA 0.365 4.705 4.340 -0.000 0.000 0.309 102 R C -1.403 174.879 176.300 -0.030 0.000 1.026 102 R CA -0.394 55.713 56.100 0.012 0.000 0.909 102 R CB 0.190 30.541 30.300 0.086 0.000 1.153 102 R HN 0.718 nan 8.270 nan 0.000 0.515 103 I N 7.302 127.846 120.570 -0.044 0.000 2.436 103 I HA 0.188 4.358 4.170 -0.000 0.000 0.289 103 I C -1.825 174.293 176.117 0.001 0.000 1.083 103 I CA -1.934 59.327 61.300 -0.065 0.000 1.372 103 I CB 1.067 38.967 38.000 -0.167 0.000 1.408 103 I HN 0.331 nan 8.210 nan 0.000 0.516 104 P HA 0.100 nan 4.420 nan 0.000 0.271 104 P C -0.546 176.746 177.300 -0.013 0.000 1.244 104 P CA -0.416 62.678 63.100 -0.009 0.000 0.793 104 P CB 0.531 32.230 31.700 -0.002 0.000 0.984 105 A N 0.554 123.344 122.820 -0.049 0.000 2.351 105 A HA 0.492 4.812 4.320 -0.000 0.000 0.257 105 A C 1.201 178.783 177.584 -0.004 0.000 1.087 105 A CA 0.300 52.297 52.037 -0.067 0.000 0.798 105 A CB -1.255 17.677 19.000 -0.112 0.000 1.033 105 A HN 0.850 nan 8.150 nan 0.000 0.488 106 G N 1.012 109.838 108.800 0.044 0.000 2.221 106 G HA2 -0.154 3.805 3.960 -0.000 0.000 0.265 106 G HA3 -0.154 3.805 3.960 -0.000 0.000 0.265 106 G C 0.207 175.157 174.900 0.083 0.000 1.041 106 G CA 0.594 45.772 45.100 0.130 0.000 0.807 106 G HN 1.167 nan 8.290 nan 0.000 0.502 107 T N 1.123 115.756 114.554 0.132 0.000 2.786 107 T HA 0.558 4.907 4.350 -0.000 0.000 0.283 107 T C 0.518 175.331 174.700 0.189 0.000 0.992 107 T CA 0.068 62.237 62.100 0.115 0.000 0.954 107 T CB 1.408 70.337 68.868 0.100 0.000 0.934 107 T HN 0.254 nan 8.240 nan 0.000 0.440 108 T N 4.494 119.112 114.554 0.107 0.000 2.919 108 T HA 0.474 4.824 4.350 -0.000 0.000 0.302 108 T C -0.640 174.133 174.700 0.121 0.000 1.031 108 T CA -0.078 62.069 62.100 0.079 0.000 1.127 108 T CB -0.092 68.823 68.868 0.079 0.000 0.952 108 T HN 0.681 nan 8.240 nan 0.000 0.540 109 Y N 0.298 120.544 120.300 -0.090 0.000 2.573 109 Y HA 0.537 5.086 4.550 -0.001 0.000 0.328 109 Y C -2.010 173.839 175.900 -0.086 0.000 1.170 109 Y CA -2.013 55.992 58.100 -0.158 0.000 1.078 109 Y CB 0.652 38.991 38.460 -0.203 0.000 1.341 109 Y HN 0.691 nan 8.280 nan 0.000 0.459 110 Y N 2.410 122.726 120.300 0.027 0.000 2.524 110 Y HA 0.869 5.419 4.550 -0.000 0.000 0.344 110 Y C -1.823 174.156 175.900 0.132 0.000 1.012 110 Y CA -1.947 56.157 58.100 0.007 0.000 1.068 110 Y CB 1.752 40.227 38.460 0.023 0.000 1.249 110 Y HN 0.809 nan 8.280 nan 0.000 0.468 111 L N 2.846 124.202 121.223 0.222 0.000 2.385 111 L HA 0.820 5.160 4.340 -0.000 0.000 0.273 111 L C -1.377 175.610 176.870 0.196 0.000 0.990 111 L CA -0.688 54.244 54.840 0.154 0.000 0.821 111 L CB 2.032 44.134 42.059 0.071 0.000 1.279 111 L HN 0.689 nan 8.230 nan 0.000 0.412 112 V N 3.077 123.089 119.914 0.164 0.000 2.680 112 V HA 0.514 4.634 4.120 -0.000 0.000 0.309 112 V C -0.496 175.672 176.094 0.124 0.000 1.052 112 V CA -0.841 61.551 62.300 0.152 0.000 0.908 112 V CB 1.879 33.781 31.823 0.131 0.000 1.001 112 V HN 0.739 nan 8.190 nan 0.000 0.431 113 N N 5.235 124.005 118.700 0.117 0.000 2.678 113 N HA 0.339 5.078 4.740 -0.000 0.000 0.231 113 N C -1.722 173.827 175.510 0.065 0.000 1.038 113 N CA -2.249 50.856 53.050 0.093 0.000 0.932 113 N CB 1.440 39.978 38.487 0.085 0.000 1.176 113 N HN 0.357 nan 8.380 nan 0.000 0.511 114 P HA -0.013 nan 4.420 nan 0.000 0.247 114 P C -0.216 177.080 177.300 -0.008 0.000 1.225 114 P CA 0.325 63.434 63.100 0.014 0.000 0.768 114 P CB -0.041 31.659 31.700 -0.000 0.000 1.020 115 H N -0.127 118.911 119.070 -0.053 0.000 2.508 115 H HA 0.204 4.760 4.556 -0.000 0.000 0.358 115 H C 0.960 176.191 175.328 -0.162 0.000 1.212 115 H CA 0.139 56.130 56.048 -0.093 0.000 1.356 115 H CB 1.017 30.742 29.762 -0.062 0.000 1.525 115 H HN -0.302 nan 8.280 nan 0.000 0.578 116 D N -0.165 119.932 120.400 -0.504 0.000 2.388 116 D HA 0.027 4.667 4.640 -0.000 0.000 0.208 116 D C 0.437 176.460 176.300 -0.460 0.000 1.035 116 D CA 0.848 54.515 54.000 -0.556 0.000 0.875 116 D CB 0.449 40.721 40.800 -0.880 0.000 0.984 116 D HN 0.684 nan 8.370 nan 0.000 0.508 117 H N -1.925 117.374 119.070 0.382 0.000 3.787 117 H HA 0.308 4.864 4.556 -0.000 0.000 0.262 117 H C 0.158 175.566 175.328 0.134 0.000 1.181 117 H CA -0.336 55.844 56.048 0.221 0.000 1.159 117 H CB 0.822 30.677 29.762 0.155 0.000 1.563 117 H HN -0.140 nan 8.280 nan 0.000 0.699 118 Q N 2.010 121.894 119.800 0.140 0.000 2.325 118 Q HA 0.249 4.589 4.340 -0.000 0.000 0.262 118 Q C -0.612 175.312 176.000 -0.126 0.000 0.968 118 Q CA -0.819 54.863 55.803 -0.202 0.000 0.877 118 Q CB 1.053 29.404 28.738 -0.646 0.000 1.253 118 Q HN 0.315 nan 8.270 nan 0.000 0.448 119 N N 2.350 121.007 118.700 -0.072 0.000 2.416 119 N HA 0.039 4.778 4.740 -0.000 0.000 0.246 119 N C -0.736 174.733 175.510 -0.068 0.000 1.260 119 N CA 0.130 53.145 53.050 -0.060 0.000 0.897 119 N CB 0.644 39.095 38.487 -0.060 0.000 1.110 119 N HN 0.410 nan 8.380 nan 0.000 0.439 120 L N 1.600 122.787 121.223 -0.059 0.000 2.276 120 L HA 0.306 4.646 4.340 -0.000 0.000 0.286 120 L C -0.128 176.711 176.870 -0.050 0.000 1.024 120 L CA -0.205 54.620 54.840 -0.026 0.000 0.826 120 L CB 0.450 42.532 42.059 0.039 0.000 1.211 120 L HN 0.377 nan 8.230 nan 0.000 0.422 121 K N 6.054 126.448 120.400 -0.010 0.000 2.339 121 K HA 0.594 4.914 4.320 -0.000 0.000 0.264 121 K C -1.311 175.345 176.600 0.093 0.000 0.986 121 K CA -0.437 55.853 56.287 0.005 0.000 0.866 121 K CB 0.838 33.338 32.500 0.000 0.000 1.103 121 K HN 0.711 nan 8.250 nan 0.000 0.441 122 I N 4.266 124.936 120.570 0.166 0.000 2.693 122 I HA 0.435 4.605 4.170 -0.000 0.000 0.303 122 I C -0.824 175.429 176.117 0.227 0.000 1.025 122 I CA -1.402 60.030 61.300 0.219 0.000 1.086 122 I CB 1.945 40.106 38.000 0.268 0.000 1.268 122 I HN 0.583 nan 8.210 nan 0.000 0.440 123 I N 4.611 125.330 120.570 0.248 0.000 2.498 123 I HA 0.354 4.524 4.170 -0.000 0.000 0.290 123 I C -1.006 175.276 176.117 0.275 0.000 1.032 123 I CA -0.159 61.303 61.300 0.271 0.000 1.073 123 I CB 1.348 39.536 38.000 0.313 0.000 1.251 123 I HN 0.419 nan 8.210 nan 0.000 0.426 124 K N 6.397 126.906 120.400 0.181 0.000 2.328 124 K HA 0.640 4.960 4.320 -0.000 0.000 0.246 124 K C -1.610 175.002 176.600 0.021 0.000 0.955 124 K CA -0.993 55.348 56.287 0.091 0.000 0.817 124 K CB 2.527 34.946 32.500 -0.135 0.000 1.208 124 K HN 0.338 nan 8.250 nan 0.000 0.432 125 L N 1.780 122.978 121.223 -0.040 0.000 2.305 125 L HA 0.497 4.837 4.340 -0.000 0.000 0.284 125 L C -1.039 175.859 176.870 0.047 0.000 1.013 125 L CA -0.171 54.538 54.840 -0.220 0.000 0.819 125 L CB 1.335 43.050 42.059 -0.573 0.000 1.227 125 L HN 0.812 nan 8.230 nan 0.000 0.417 126 A N 6.219 129.040 122.820 0.002 0.000 2.290 126 A HA 0.676 4.996 4.320 -0.000 0.000 0.310 126 A C -0.290 177.166 177.584 -0.214 0.000 1.202 126 A CA -0.290 51.622 52.037 -0.207 0.000 0.837 126 A CB 0.131 18.865 19.000 -0.443 0.000 1.139 126 A HN 0.724 nan 8.150 nan 0.000 0.509 127 I N 4.469 124.853 120.570 -0.309 0.000 2.697 127 I HA 0.208 4.378 4.170 -0.000 0.000 0.279 127 I C -2.385 173.564 176.117 -0.280 0.000 1.171 127 I CA -1.894 59.259 61.300 -0.244 0.000 1.135 127 I CB 1.434 39.357 38.000 -0.127 0.000 1.445 127 I HN 0.400 nan 8.210 nan 0.000 0.541 128 P HA -0.068 nan 4.420 nan 0.000 0.266 128 P C 0.814 178.037 177.300 -0.128 0.000 1.186 128 P CA 0.312 63.319 63.100 -0.154 0.000 0.767 128 P CB 1.067 32.734 31.700 -0.055 0.000 0.820 129 V N 1.763 121.621 119.914 -0.094 0.000 3.565 129 V HA 0.010 4.130 4.120 -0.000 0.000 0.260 129 V C 1.413 177.476 176.094 -0.052 0.000 1.231 129 V CA 1.272 63.524 62.300 -0.079 0.000 1.100 129 V CB -0.419 31.357 31.823 -0.078 0.000 0.807 129 V HN 0.514 nan 8.190 nan 0.000 0.454 130 N N 0.593 119.273 118.700 -0.033 0.000 2.622 130 N HA 0.134 4.874 4.740 -0.000 0.000 0.213 130 N C 0.410 175.909 175.510 -0.018 0.000 1.037 130 N CA 0.481 53.520 53.050 -0.018 0.000 0.999 130 N CB 0.355 38.842 38.487 0.000 0.000 1.342 130 N HN 0.419 nan 8.380 nan 0.000 0.465 131 K N 1.558 121.952 120.400 -0.009 0.000 2.182 131 K HA 0.486 4.806 4.320 -0.000 0.000 0.262 131 K C -2.718 173.867 176.600 -0.025 0.000 0.957 131 K CA -1.763 54.517 56.287 -0.013 0.000 0.842 131 K CB 1.416 33.914 32.500 -0.002 0.000 1.099 131 K HN -0.049 nan 8.250 nan 0.000 0.438 132 P HA 0.025 nan 4.420 nan 0.000 0.267 132 P C 0.669 177.943 177.300 -0.043 0.000 1.209 132 P CA 0.531 63.594 63.100 -0.062 0.000 0.763 132 P CB 0.762 32.427 31.700 -0.059 0.000 0.816 133 G N 2.960 111.726 108.800 -0.057 0.000 2.212 133 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.266 133 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.266 133 G C 0.005 174.933 174.900 0.047 0.000 0.978 133 G CA -0.150 44.938 45.100 -0.019 0.000 0.632 133 G HN 0.633 nan 8.290 nan 0.000 0.537 134 R N -0.369 120.170 120.500 0.065 0.000 2.514 134 R HA 0.613 4.952 4.340 -0.000 0.000 0.296 134 R C -0.523 175.874 176.300 0.161 0.000 1.012 134 R CA -0.840 55.326 56.100 0.109 0.000 0.897 134 R CB 1.449 31.762 30.300 0.022 0.000 1.184 134 R HN 0.491 nan 8.270 nan 0.000 0.440 135 Y N -1.150 119.139 120.300 -0.019 0.000 2.662 135 Y HA 0.659 5.208 4.550 -0.001 0.000 0.335 135 Y C -1.035 174.890 175.900 0.041 0.000 1.066 135 Y CA -1.512 56.584 58.100 -0.007 0.000 1.116 135 Y CB 1.526 39.955 38.460 -0.052 0.000 1.308 135 Y HN 0.310 nan 8.280 nan 0.000 0.502 136 D N 0.497 120.875 120.400 -0.037 0.000 2.575 136 D HA 0.210 4.850 4.640 -0.000 0.000 0.236 136 D C -1.605 174.731 176.300 0.060 0.000 1.075 136 D CA -0.385 53.536 54.000 -0.131 0.000 0.860 136 D CB 2.359 43.113 40.800 -0.076 0.000 1.475 136 D HN 0.594 nan 8.370 nan 0.000 0.474 137 D N 1.223 121.595 120.400 -0.046 0.000 2.317 137 D HA 0.222 4.861 4.640 -0.000 0.000 0.234 137 D C -0.547 175.721 176.300 -0.054 0.000 1.112 137 D CA -0.215 53.788 54.000 0.004 0.000 0.840 137 D CB 0.687 41.436 40.800 -0.084 0.000 1.078 137 D HN 0.095 nan 8.370 nan 0.000 0.486 138 F N 2.956 122.735 119.950 -0.285 0.000 2.350 138 F HA 0.317 4.844 4.527 -0.001 0.000 0.365 138 F C 0.288 176.128 175.800 0.066 0.000 1.122 138 F CA -0.669 57.228 58.000 -0.171 0.000 1.139 138 F CB 0.240 38.891 39.000 -0.582 0.000 1.220 138 F HN 0.154 nan 8.300 nan 0.000 0.499 139 F N 3.706 123.884 119.950 0.380 0.000 2.408 139 F HA 0.283 4.810 4.527 -0.001 0.000 0.344 139 F C 1.208 177.255 175.800 0.412 0.000 1.112 139 F CA -0.341 57.866 58.000 0.344 0.000 1.096 139 F CB 1.361 40.424 39.000 0.106 0.000 1.129 139 F HN 0.438 nan 8.300 nan 0.000 0.486 140 L N 1.702 123.231 121.223 0.511 0.000 2.102 140 L HA -0.042 4.298 4.340 -0.000 0.000 0.202 140 L C 1.545 178.451 176.870 0.059 0.000 1.076 140 L CA 0.479 55.375 54.840 0.092 0.000 0.761 140 L CB -0.177 41.959 42.059 0.129 0.000 0.921 140 L HN 0.752 nan 8.230 nan 0.000 0.444 141 S N -0.750 115.036 115.700 0.144 0.000 2.687 141 S HA -0.071 4.398 4.470 -0.000 0.000 0.248 141 S C 0.319 174.950 174.600 0.053 0.000 1.390 141 S CA 0.030 58.275 58.200 0.076 0.000 0.963 141 S CB 0.745 63.980 63.200 0.059 0.000 0.957 141 S HN 0.294 nan 8.310 nan 0.000 0.584 142 S N 0.539 116.257 115.700 0.031 0.000 2.652 142 S HA 0.543 5.013 4.470 -0.000 0.000 0.252 142 S C -0.451 174.149 174.600 0.001 0.000 1.219 142 S CA -0.178 58.040 58.200 0.029 0.000 1.151 142 S CB 0.104 63.354 63.200 0.084 0.000 1.080 142 S HN 1.222 nan 8.310 nan 0.000 0.481 143 T N 1.561 116.100 114.554 -0.026 0.000 2.888 143 T HA 0.480 4.829 4.350 -0.000 0.000 0.288 143 T C 0.332 175.015 174.700 -0.027 0.000 1.063 143 T CA -0.717 61.360 62.100 -0.038 0.000 1.010 143 T CB 1.367 70.187 68.868 -0.079 0.000 1.214 143 T HN 0.426 nan 8.240 nan 0.000 0.533 144 Q N -0.075 119.711 119.800 -0.024 0.000 2.307 144 Q HA 0.440 4.780 4.340 -0.000 0.000 0.216 144 Q C 1.055 177.045 176.000 -0.016 0.000 0.931 144 Q CA 0.210 56.004 55.803 -0.015 0.000 0.953 144 Q CB -0.256 28.475 28.738 -0.012 0.000 1.006 144 Q HN 0.771 nan 8.270 nan 0.000 0.472 145 A N -0.546 122.262 122.820 -0.020 0.000 2.295 145 A HA 0.138 4.457 4.320 -0.000 0.000 0.193 145 A C 0.145 177.737 177.584 0.013 0.000 1.512 145 A CA -0.197 51.839 52.037 -0.001 0.000 1.103 145 A CB 0.647 19.660 19.000 0.022 0.000 1.331 145 A HN 0.353 nan 8.150 nan 0.000 0.501 146 Q N -1.319 118.476 119.800 -0.008 0.000 2.615 146 Q HA 0.721 5.060 4.340 -0.000 0.000 0.298 146 Q C -1.041 174.963 176.000 0.008 0.000 1.023 146 Q CA -0.758 55.057 55.803 0.020 0.000 0.768 146 Q CB 1.015 29.763 28.738 0.017 0.000 1.500 146 Q HN 0.099 nan 8.270 nan 0.000 0.441 147 Q N 0.825 120.639 119.800 0.023 0.000 2.320 147 Q HA 0.363 4.703 4.340 -0.000 0.000 0.268 147 Q C -1.112 174.882 176.000 -0.010 0.000 1.023 147 Q CA -0.564 55.231 55.803 -0.014 0.000 0.744 147 Q CB 2.202 30.917 28.738 -0.038 0.000 1.246 147 Q HN 0.787 nan 8.270 nan 0.000 0.462 148 S N 2.100 117.774 115.700 -0.044 0.000 2.817 148 S HA -0.181 4.289 4.470 -0.000 0.000 0.333 148 S C 0.685 175.210 174.600 -0.126 0.000 1.227 148 S CA 0.404 58.549 58.200 -0.092 0.000 1.027 148 S CB 0.192 63.292 63.200 -0.166 0.000 0.732 148 S HN 0.613 nan 8.310 nan 0.000 0.499 149 Y N 3.609 123.906 120.300 -0.004 0.000 2.584 149 Y HA 0.262 4.812 4.550 -0.000 0.000 0.317 149 Y C 1.014 176.768 175.900 -0.244 0.000 1.208 149 Y CA 0.084 58.145 58.100 -0.066 0.000 1.299 149 Y CB -0.567 37.972 38.460 0.131 0.000 1.047 149 Y HN 0.533 nan 8.280 nan 0.000 0.506 150 L N -0.522 120.487 121.223 -0.356 0.000 2.316 150 L HA -0.022 4.318 4.340 -0.000 0.000 0.207 150 L C 2.482 179.102 176.870 -0.417 0.000 1.070 150 L CA 0.298 54.948 54.840 -0.317 0.000 0.820 150 L CB -0.441 41.614 42.059 -0.007 0.000 0.992 150 L HN 0.128 nan 8.230 nan 0.000 0.466 151 Q N 0.459 119.863 119.800 -0.661 0.000 2.217 151 Q HA -0.215 4.125 4.340 -0.000 0.000 0.209 151 Q C 2.172 178.036 176.000 -0.227 0.000 0.988 151 Q CA 1.782 57.225 55.803 -0.600 0.000 0.878 151 Q CB -0.447 28.021 28.738 -0.449 0.000 0.909 151 Q HN 0.627 nan 8.270 nan 0.000 0.424 152 G N 0.114 108.759 108.800 -0.259 0.000 2.469 152 G HA2 -0.206 3.753 3.960 -0.000 0.000 0.220 152 G HA3 -0.206 3.753 3.960 -0.000 0.000 0.220 152 G C 0.801 175.652 174.900 -0.081 0.000 1.136 152 G CA 0.314 45.297 45.100 -0.195 0.000 0.759 152 G HN 0.224 nan 8.290 nan 0.000 0.562 153 F N 1.199 121.200 119.950 0.086 0.000 2.378 153 F HA 0.283 4.809 4.527 -0.000 0.000 0.290 153 F C 1.439 177.309 175.800 0.116 0.000 1.282 153 F CA -0.206 57.856 58.000 0.103 0.000 1.278 153 F CB 0.288 39.361 39.000 0.122 0.000 1.364 153 F HN 0.071 nan 8.300 nan 0.000 0.514 154 S N -1.762 114.155 115.700 0.361 0.000 2.541 154 S HA 0.240 4.709 4.470 -0.000 0.000 0.283 154 S C 0.426 175.170 174.600 0.239 0.000 1.196 154 S CA -0.733 57.593 58.200 0.210 0.000 1.062 154 S CB 0.947 64.212 63.200 0.109 0.000 1.009 154 S HN 0.617 nan 8.310 nan 0.000 0.502 155 H N 2.099 121.122 119.070 -0.078 0.000 2.394 155 H HA -0.151 4.405 4.556 -0.000 0.000 0.297 155 H C 1.709 177.016 175.328 -0.034 0.000 1.113 155 H CA 1.963 57.840 56.048 -0.285 0.000 1.277 155 H CB -0.042 29.358 29.762 -0.603 0.000 1.370 155 H HN 0.692 nan 8.280 nan 0.000 0.506 156 N N 0.541 119.310 118.700 0.115 0.000 2.080 156 N HA -0.130 4.610 4.740 -0.000 0.000 0.189 156 N C 2.009 177.563 175.510 0.073 0.000 1.036 156 N CA 0.924 54.022 53.050 0.080 0.000 0.846 156 N CB -0.107 38.402 38.487 0.036 0.000 1.015 156 N HN 0.157 nan 8.380 nan 0.000 0.423 157 I N 1.975 122.575 120.570 0.051 0.000 2.179 157 I HA -0.223 3.947 4.170 -0.000 0.000 0.242 157 I C 2.301 178.415 176.117 -0.005 0.000 1.088 157 I CA 0.914 62.195 61.300 -0.031 0.000 1.357 157 I CB -0.247 37.673 38.000 -0.134 0.000 1.051 157 I HN 0.095 nan 8.210 nan 0.000 0.409 158 L N -0.309 121.001 121.223 0.144 0.000 2.081 158 L HA -0.290 4.050 4.340 -0.000 0.000 0.212 158 L C 2.392 179.427 176.870 0.276 0.000 1.080 158 L CA 1.578 56.578 54.840 0.267 0.000 0.754 158 L CB -0.718 41.674 42.059 0.555 0.000 0.893 158 L HN 0.330 nan 8.230 nan 0.000 0.433 159 E N -0.546 119.800 120.200 0.244 0.000 2.028 159 E HA -0.150 4.199 4.350 -0.000 0.000 0.190 159 E C 2.120 178.817 176.600 0.161 0.000 0.984 159 E CA 1.765 58.301 56.400 0.226 0.000 0.800 159 E CB -0.050 29.766 29.700 0.194 0.000 0.758 159 E HN 0.447 nan 8.360 nan 0.000 0.448 160 T N 0.369 114.971 114.554 0.080 0.000 2.833 160 T HA -0.108 4.242 4.350 -0.000 0.000 0.269 160 T C 2.070 176.750 174.700 -0.032 0.000 1.054 160 T CA 1.286 63.398 62.100 0.019 0.000 1.135 160 T CB -0.141 68.714 68.868 -0.021 0.000 0.869 160 T HN 0.008 nan 8.240 nan 0.000 0.466 161 S N 1.111 116.747 115.700 -0.107 0.000 2.357 161 S HA 0.075 4.545 4.470 -0.000 0.000 0.221 161 S C 1.582 176.086 174.600 -0.159 0.000 1.031 161 S CA 0.760 58.819 58.200 -0.236 0.000 0.982 161 S CB -0.380 62.532 63.200 -0.480 0.000 0.853 161 S HN 0.389 nan 8.310 nan 0.000 0.458 162 F N 0.370 120.370 119.950 0.084 0.000 2.416 162 F HA 0.228 4.755 4.527 -0.000 0.000 0.296 162 F C 1.197 177.091 175.800 0.157 0.000 1.099 162 F CA 0.566 58.623 58.000 0.095 0.000 1.427 162 F CB -0.718 38.326 39.000 0.074 0.000 1.079 162 F HN 0.371 nan 8.300 nan 0.000 0.536 163 H N -0.553 118.628 119.070 0.184 0.000 3.030 163 H HA -0.154 4.402 4.556 -0.000 0.000 0.324 163 H C -0.373 175.016 175.328 0.101 0.000 1.323 163 H CA 0.220 56.333 56.048 0.109 0.000 1.207 163 H CB -1.102 28.707 29.762 0.079 0.000 1.442 163 H HN 0.208 nan 8.280 nan 0.000 0.443 164 S N 0.198 116.016 115.700 0.197 0.000 2.651 164 S HA 0.295 4.765 4.470 -0.000 0.000 0.279 164 S C -1.007 173.653 174.600 0.100 0.000 1.148 164 S CA -0.923 57.324 58.200 0.078 0.000 0.837 164 S CB 1.794 65.023 63.200 0.049 0.000 1.138 164 S HN 0.389 nan 8.310 nan 0.000 0.478 165 E N 2.458 122.685 120.200 0.045 0.000 2.001 165 E HA 0.157 4.507 4.350 -0.000 0.000 0.279 165 E C 0.515 177.162 176.600 0.079 0.000 1.045 165 E CA -0.259 56.188 56.400 0.079 0.000 0.833 165 E CB 0.452 30.179 29.700 0.044 0.000 1.077 165 E HN 0.663 nan 8.360 nan 0.000 0.397 166 F N 4.067 124.022 119.950 0.009 0.000 2.258 166 F HA -0.434 4.092 4.527 -0.000 0.000 0.273 166 F C 1.666 177.404 175.800 -0.103 0.000 1.132 166 F CA 2.485 60.463 58.000 -0.037 0.000 1.430 166 F CB 0.018 38.980 39.000 -0.063 0.000 0.863 166 F HN 0.454 nan 8.300 nan 0.000 0.514 167 E N -0.015 120.042 120.200 -0.239 0.000 2.516 167 E HA -0.227 4.122 4.350 -0.000 0.000 0.206 167 E C 1.774 178.173 176.600 -0.335 0.000 1.107 167 E CA 0.965 57.152 56.400 -0.355 0.000 0.903 167 E CB -0.227 29.461 29.700 -0.021 0.000 0.838 167 E HN 0.681 nan 8.360 nan 0.000 0.574 168 E N -0.087 119.917 120.200 -0.326 0.000 2.134 168 E HA -0.057 4.293 4.350 -0.000 0.000 0.194 168 E C 2.036 178.401 176.600 -0.392 0.000 0.937 168 E CA 0.447 56.683 56.400 -0.274 0.000 0.874 168 E CB 0.051 29.641 29.700 -0.184 0.000 0.853 168 E HN 0.374 nan 8.360 nan 0.000 0.471 169 I N 0.243 120.542 120.570 -0.452 0.000 2.335 169 I HA -0.201 3.969 4.170 -0.000 0.000 0.251 169 I C 2.202 177.751 176.117 -0.947 0.000 1.129 169 I CA 1.436 62.372 61.300 -0.607 0.000 1.402 169 I CB -0.828 36.885 38.000 -0.479 0.000 1.069 169 I HN 0.110 nan 8.210 nan 0.000 0.424 170 N N 1.657 119.757 118.700 -1.000 0.000 2.381 170 N HA -0.204 4.536 4.740 -0.000 0.000 0.182 170 N C 1.997 177.185 175.510 -0.537 0.000 1.025 170 N CA 0.918 53.392 53.050 -0.959 0.000 0.888 170 N CB 0.087 37.897 38.487 -1.127 0.000 0.965 170 N HN 0.339 nan 8.380 nan 0.000 0.438 171 R N 0.077 120.307 120.500 -0.449 0.000 2.090 171 R HA 0.121 4.461 4.340 -0.000 0.000 0.219 171 R C 2.152 178.297 176.300 -0.259 0.000 1.100 171 R CA 0.691 56.624 56.100 -0.277 0.000 0.991 171 R CB -0.198 29.970 30.300 -0.220 0.000 0.893 171 R HN 0.032 nan 8.270 nan 0.000 0.443 172 V N 0.211 119.931 119.914 -0.324 0.000 2.346 172 V HA -0.079 4.041 4.120 -0.000 0.000 0.244 172 V C 2.086 178.019 176.094 -0.269 0.000 1.037 172 V CA 1.414 63.550 62.300 -0.272 0.000 1.029 172 V CB -0.436 31.217 31.823 -0.284 0.000 0.663 172 V HN 0.195 nan 8.190 nan 0.000 0.454 173 L N -1.900 119.072 121.223 -0.419 0.000 2.298 173 L HA 0.261 4.601 4.340 -0.000 0.000 0.209 173 L C 0.959 177.866 176.870 0.062 0.000 1.084 173 L CA 0.687 55.367 54.840 -0.265 0.000 0.816 173 L CB -0.088 41.768 42.059 -0.339 0.000 0.967 173 L HN 0.264 nan 8.230 nan 0.000 0.460 184 E N 0.857 121.042 120.200 -0.026 0.000 2.191 184 E HA 0.655 5.005 4.350 -0.000 0.000 0.278 184 E C -0.130 176.449 176.600 -0.034 0.000 0.972 184 E CA 0.373 56.758 56.400 -0.025 0.000 0.804 184 E CB 1.051 30.741 29.700 -0.016 0.000 1.110 184 E HN 0.861 nan 8.360 nan 0.000 0.394 185 G N 1.033 109.809 108.800 -0.041 0.000 2.846 185 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.660 185 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.660 185 G C 0.539 175.361 174.900 -0.129 0.000 1.464 185 G CA -0.247 44.821 45.100 -0.054 0.000 0.891 185 G HN 0.948 nan 8.290 nan 0.000 0.552 186 V N -1.890 117.893 119.914 -0.219 0.000 3.307 186 V HA 0.481 4.601 4.120 -0.000 0.000 0.253 186 V C 1.264 177.284 176.094 -0.124 0.000 1.149 186 V CA 1.499 63.599 62.300 -0.333 0.000 1.112 186 V CB -0.142 31.147 31.823 -0.890 0.000 0.777 186 V HN 0.918 nan 8.190 nan 0.000 0.464 187 I N 3.594 124.138 120.570 -0.043 0.000 2.287 187 I HA 0.560 4.729 4.170 -0.000 0.000 0.290 187 I C -0.115 176.017 176.117 0.025 0.000 1.069 187 I CA -0.579 60.752 61.300 0.052 0.000 1.237 187 I CB 1.102 39.162 38.000 0.099 0.000 1.418 187 I HN 0.151 nan 8.210 nan 0.000 0.481 188 V N 1.773 121.702 119.914 0.026 0.000 2.769 188 V HA 0.560 4.680 4.120 -0.000 0.000 0.312 188 V C -0.115 175.990 176.094 0.018 0.000 1.058 188 V CA -0.746 61.560 62.300 0.011 0.000 0.952 188 V CB 1.907 33.727 31.823 -0.006 0.000 1.019 188 V HN 0.727 nan 8.190 nan 0.000 0.445 189 E N 1.701 121.906 120.200 0.008 0.000 2.360 189 E HA 0.461 4.810 4.350 -0.000 0.000 0.269 189 E C -0.853 175.750 176.600 0.004 0.000 1.022 189 E CA -0.211 56.194 56.400 0.008 0.000 0.887 189 E CB 1.311 31.012 29.700 0.002 0.000 0.990 189 E HN 0.684 nan 8.360 nan 0.000 0.426 190 L N 1.854 123.081 121.223 0.006 0.000 2.267 190 L HA 0.525 4.865 4.340 -0.000 0.000 0.264 190 L C -0.621 176.247 176.870 -0.005 0.000 1.021 190 L CA -0.468 54.372 54.840 0.000 0.000 0.861 190 L CB 2.117 44.181 42.059 0.008 0.000 1.443 190 L HN 0.407 nan 8.230 nan 0.000 0.475 191 S N -1.014 114.681 115.700 -0.009 0.000 2.500 191 S HA 0.352 4.822 4.470 -0.000 0.000 0.301 191 S C 0.559 175.150 174.600 -0.015 0.000 1.092 191 S CA -0.626 57.567 58.200 -0.012 0.000 1.030 191 S CB 1.281 64.473 63.200 -0.014 0.000 1.031 191 S HN 0.544 nan 8.310 nan 0.000 0.483 192 K N 1.505 121.893 120.400 -0.020 0.000 2.259 192 K HA -0.247 4.073 4.320 -0.000 0.000 0.206 192 K C 1.512 178.100 176.600 -0.020 0.000 1.044 192 K CA 1.789 58.061 56.287 -0.026 0.000 0.931 192 K CB -0.063 32.418 32.500 -0.031 0.000 0.726 192 K HN 0.525 nan 8.250 nan 0.000 0.467 193 E N 1.526 121.716 120.200 -0.017 0.000 2.006 193 E HA -0.174 4.176 4.350 -0.000 0.000 0.192 193 E C 1.972 178.564 176.600 -0.013 0.000 0.993 193 E CA 1.696 58.087 56.400 -0.015 0.000 0.808 193 E CB -0.189 29.503 29.700 -0.015 0.000 0.764 193 E HN 0.315 nan 8.360 nan 0.000 0.449 194 Q N 0.370 120.162 119.800 -0.013 0.000 2.112 194 Q HA -0.191 4.149 4.340 -0.000 0.000 0.206 194 Q C 2.312 178.309 176.000 -0.004 0.000 0.987 194 Q CA 1.503 57.299 55.803 -0.011 0.000 0.858 194 Q CB -0.387 28.342 28.738 -0.014 0.000 0.905 194 Q HN 0.342 nan 8.270 nan 0.000 0.420 195 I N 1.164 121.732 120.570 -0.004 0.000 2.052 195 I HA -0.298 3.872 4.170 -0.000 0.000 0.235 195 I C 2.549 178.665 176.117 -0.001 0.000 1.046 195 I CA 1.547 62.848 61.300 0.001 0.000 1.308 195 I CB -0.949 37.044 38.000 -0.011 0.000 1.031 195 I HN 0.294 nan 8.210 nan 0.000 0.395 196 R N 0.230 120.724 120.500 -0.010 0.000 2.185 196 R HA -0.256 4.083 4.340 -0.000 0.000 0.247 196 R C 2.204 178.502 176.300 -0.004 0.000 1.159 196 R CA 1.691 57.785 56.100 -0.010 0.000 0.988 196 R CB -0.045 30.247 30.300 -0.013 0.000 0.871 196 R HN 0.468 nan 8.270 nan 0.000 0.458 197 Q N 0.122 119.920 119.800 -0.002 0.000 1.922 197 Q HA -0.056 4.284 4.340 -0.000 0.000 0.201 197 Q C 0.942 176.948 176.000 0.010 0.000 0.979 197 Q CA 1.108 56.911 55.803 0.000 0.000 0.841 197 Q CB -0.123 28.612 28.738 -0.004 0.000 0.903 197 Q HN 0.249 nan 8.270 nan 0.000 0.431 198 L N 0.397 121.634 121.223 0.022 0.000 2.697 198 L HA 0.166 4.506 4.340 -0.000 0.000 0.239 198 L C 0.128 177.021 176.870 0.039 0.000 1.430 198 L CA 0.272 55.143 54.840 0.051 0.000 1.193 198 L CB -0.315 41.800 42.059 0.092 0.000 1.516 198 L HN 0.056 nan 8.230 nan 0.000 0.439 199 S N -1.502 114.207 115.700 0.015 0.000 2.389 199 S HA 0.102 4.572 4.470 -0.000 0.000 0.261 199 S C 1.287 175.883 174.600 -0.007 0.000 0.992 199 S CA -0.498 57.703 58.200 0.002 0.000 1.497 199 S CB 0.195 63.394 63.200 -0.001 0.000 1.217 199 S HN 0.506 nan 8.310 nan 0.000 0.633 200 R N 1.491 121.988 120.500 -0.006 0.000 2.427 200 R HA 0.303 4.643 4.340 -0.000 0.000 0.262 200 R C 0.435 176.727 176.300 -0.012 0.000 0.943 200 R CA 0.093 56.189 56.100 -0.007 0.000 1.081 200 R CB 0.183 30.480 30.300 -0.005 0.000 1.166 200 R HN 0.071 nan 8.270 nan 0.000 0.534 201 R N -0.525 119.963 120.500 -0.021 0.000 2.629 201 R HA 0.289 4.629 4.340 -0.000 0.000 0.408 201 R C -0.644 175.617 176.300 -0.065 0.000 1.057 201 R CA -0.073 56.007 56.100 -0.034 0.000 1.119 201 R CB 1.676 31.959 30.300 -0.028 0.000 1.403 201 R HN -0.042 nan 8.270 nan 0.000 0.576 202 A N 1.664 124.447 122.820 -0.060 0.000 2.312 202 A HA 0.480 4.800 4.320 -0.000 0.000 0.326 202 A C -0.312 177.238 177.584 -0.057 0.000 1.172 202 A CA -0.440 51.540 52.037 -0.095 0.000 0.821 202 A CB 1.091 20.049 19.000 -0.071 0.000 1.166 202 A HN 0.135 nan 8.150 nan 0.000 0.493 203 K N 1.116 121.474 120.400 -0.070 0.000 2.156 203 K HA 0.622 4.942 4.320 -0.000 0.000 0.250 203 K C -0.181 176.500 176.600 0.135 0.000 0.955 203 K CA -0.313 55.996 56.287 0.035 0.000 0.855 203 K CB 1.138 33.666 32.500 0.046 0.000 1.101 203 K HN 0.783 nan 8.250 nan 0.000 0.434 204 S N 0.629 116.413 115.700 0.141 0.000 2.739 204 S HA 0.307 4.777 4.470 -0.000 0.000 0.306 204 S C -0.567 174.115 174.600 0.138 0.000 1.115 204 S CA -1.005 57.302 58.200 0.179 0.000 0.985 204 S CB 1.325 64.688 63.200 0.272 0.000 1.133 204 S HN 0.627 nan 8.310 nan 0.000 0.541 205 S N 1.253 117.021 115.700 0.114 0.000 2.494 205 S HA 0.380 4.850 4.470 -0.000 0.000 0.312 205 S C 0.629 175.248 174.600 0.033 0.000 1.121 205 S CA -0.401 57.831 58.200 0.055 0.000 1.068 205 S CB -0.824 62.383 63.200 0.012 0.000 1.141 205 S HN 0.884 nan 8.310 nan 0.000 0.527 206 S N 4.048 119.772 115.700 0.040 0.000 2.423 206 S HA 0.339 4.809 4.470 -0.000 0.000 0.244 206 S C 0.962 175.575 174.600 0.021 0.000 1.267 206 S CA -0.594 57.620 58.200 0.022 0.000 0.988 206 S CB 0.011 63.228 63.200 0.029 0.000 0.978 206 S HN 0.658 nan 8.310 nan 0.000 0.506 207 R N 0.079 120.591 120.500 0.020 0.000 2.312 207 R HA 0.313 4.653 4.340 -0.000 0.000 0.205 207 R C 1.993 178.311 176.300 0.030 0.000 0.904 207 R CA 0.216 56.330 56.100 0.023 0.000 1.052 207 R CB -0.044 30.265 30.300 0.016 0.000 1.014 207 R HN 0.551 nan 8.270 nan 0.000 0.503 208 K N 0.326 120.745 120.400 0.032 0.000 2.284 208 K HA -0.008 4.312 4.320 -0.000 0.000 0.198 208 K C 1.144 177.768 176.600 0.040 0.000 1.048 208 K CA 1.539 57.845 56.287 0.031 0.000 0.987 208 K CB 0.323 32.840 32.500 0.029 0.000 0.800 208 K HN 0.222 nan 8.250 nan 0.000 0.486 209 T N -0.756 113.832 114.554 0.056 0.000 3.007 209 T HA -0.039 4.310 4.350 -0.000 0.000 0.270 209 T C 1.996 176.755 174.700 0.097 0.000 1.107 209 T CA 0.533 62.679 62.100 0.076 0.000 1.118 209 T CB -0.425 68.495 68.868 0.087 0.000 0.889 209 T HN 0.138 nan 8.240 nan 0.000 0.506 210 I N 2.577 123.200 120.570 0.088 0.000 2.462 210 I HA -0.207 3.963 4.170 -0.000 0.000 0.259 210 I C 2.337 178.416 176.117 -0.063 0.000 1.156 210 I CA 1.736 63.071 61.300 0.057 0.000 1.417 210 I CB -0.225 37.797 38.000 0.038 0.000 1.088 210 I HN 0.530 nan 8.210 nan 0.000 0.442 211 S N -2.019 113.664 115.700 -0.029 0.000 2.749 211 S HA 0.196 4.666 4.470 -0.000 0.000 0.246 211 S C 0.550 175.134 174.600 -0.027 0.000 1.023 211 S CA -0.508 57.658 58.200 -0.056 0.000 1.012 211 S CB 0.142 63.322 63.200 -0.034 0.000 0.942 211 S HN 0.202 nan 8.310 nan 0.000 0.531 212 S N 1.841 117.546 115.700 0.009 0.000 2.584 212 S HA 0.220 4.690 4.470 -0.000 0.000 0.273 212 S C 0.773 175.390 174.600 0.028 0.000 1.311 212 S CA -0.352 57.865 58.200 0.028 0.000 1.034 212 S CB 0.780 64.010 63.200 0.050 0.000 0.939 212 S HN 0.627 nan 8.310 nan 0.000 0.513 213 E N 1.745 121.959 120.200 0.023 0.000 2.419 213 E HA 0.232 4.582 4.350 -0.000 0.000 0.190 213 E C -0.464 176.152 176.600 0.027 0.000 1.040 213 E CA 0.023 56.438 56.400 0.024 0.000 0.900 213 E CB 0.091 29.801 29.700 0.016 0.000 1.054 213 E HN 0.698 nan 8.360 nan 0.000 0.462 214 D N -0.419 119.992 120.400 0.019 0.000 1.927 214 D HA 0.019 4.659 4.640 -0.000 0.000 0.390 214 D C -0.220 175.995 176.300 -0.142 0.000 1.045 214 D CA -0.326 53.661 54.000 -0.020 0.000 0.947 214 D CB 0.146 40.962 40.800 0.027 0.000 1.818 214 D HN -0.009 nan 8.370 nan 0.000 0.543 215 E N 2.054 122.192 120.200 -0.102 0.000 2.373 215 E HA 0.275 4.625 4.350 -0.000 0.000 0.263 215 E C -2.326 174.169 176.600 -0.174 0.000 1.073 215 E CA -1.850 54.416 56.400 -0.223 0.000 0.894 215 E CB 0.850 30.539 29.700 -0.018 0.000 1.008 215 E HN -0.001 nan 8.360 nan 0.000 0.420 216 P HA 0.038 nan 4.420 nan 0.000 0.272 216 P C -1.068 176.173 177.300 -0.097 0.000 1.223 216 P CA 0.055 62.978 63.100 -0.295 0.000 0.784 216 P CB 0.262 31.767 31.700 -0.325 0.000 0.923 217 F N -1.191 118.707 119.950 -0.087 0.000 2.518 217 F HA 0.477 5.004 4.527 -0.001 0.000 0.323 217 F C -0.220 175.538 175.800 -0.070 0.000 1.129 217 F CA -1.305 56.663 58.000 -0.053 0.000 0.920 217 F CB 0.882 39.868 39.000 -0.022 0.000 1.160 217 F HN 0.134 nan 8.300 nan 0.000 0.440 218 N N 3.809 122.538 118.700 0.049 0.000 2.458 218 N HA 0.077 4.817 4.740 -0.000 0.000 0.270 218 N C 0.633 176.176 175.510 0.054 0.000 1.102 218 N CA -0.301 52.720 53.050 -0.049 0.000 0.967 218 N CB 1.283 39.720 38.487 -0.084 0.000 1.078 218 N HN 0.888 nan 8.380 nan 0.000 0.471 219 L N 6.052 127.291 121.223 0.026 0.000 1.932 219 L HA -0.097 4.243 4.340 -0.000 0.000 0.217 219 L C 1.671 178.564 176.870 0.038 0.000 1.077 219 L CA 1.867 56.788 54.840 0.136 0.000 0.765 219 L CB -0.632 41.566 42.059 0.230 0.000 0.888 219 L HN 0.601 nan 8.230 nan 0.000 0.433 220 R N -0.251 120.117 120.500 -0.220 0.000 2.362 220 R HA -0.008 4.331 4.340 -0.000 0.000 0.204 220 R C 1.903 178.098 176.300 -0.175 0.000 1.088 220 R CA 0.689 56.441 56.100 -0.579 0.000 1.121 220 R CB -0.920 28.722 30.300 -1.098 0.000 0.954 220 R HN 0.610 nan 8.270 nan 0.000 0.478 221 S N 0.667 116.353 115.700 -0.024 0.000 2.496 221 S HA -0.054 4.416 4.470 -0.000 0.000 0.224 221 S C 0.780 175.432 174.600 0.085 0.000 0.996 221 S CA -0.490 57.718 58.200 0.014 0.000 0.927 221 S CB 0.078 63.283 63.200 0.008 0.000 0.774 221 S HN 0.375 nan 8.310 nan 0.000 0.524 222 R N 0.966 121.560 120.500 0.157 0.000 2.668 222 R HA 0.519 4.859 4.340 -0.000 0.000 0.279 222 R C -0.575 175.855 176.300 0.216 0.000 0.976 222 R CA -0.956 55.237 56.100 0.155 0.000 0.978 222 R CB 0.090 30.466 30.300 0.126 0.000 1.133 222 R HN -0.093 nan 8.270 nan 0.000 0.484 223 N N 2.531 121.290 118.700 0.098 0.000 2.356 223 N HA 0.023 4.763 4.740 -0.000 0.000 0.252 223 N C -1.958 173.494 175.510 -0.097 0.000 1.241 223 N CA -0.591 52.471 53.050 0.020 0.000 0.861 223 N CB 0.416 38.897 38.487 -0.011 0.000 1.075 223 N HN 0.533 nan 8.380 nan 0.000 0.461 224 P HA 0.041 nan 4.420 nan 0.000 0.272 224 P C 1.035 178.141 177.300 -0.324 0.000 1.223 224 P CA -0.177 62.517 63.100 -0.677 0.000 0.784 224 P CB 0.646 31.707 31.700 -1.065 0.000 0.923 225 I N -0.262 120.126 120.570 -0.303 0.000 2.133 225 I HA -0.086 4.084 4.170 -0.000 0.000 0.238 225 I C 0.423 176.419 176.117 -0.202 0.000 1.074 225 I CA 1.238 62.362 61.300 -0.293 0.000 1.342 225 I CB -0.973 36.701 38.000 -0.543 0.000 1.053 225 I HN 0.076 nan 8.210 nan 0.000 0.404 226 Y N 1.279 121.377 120.300 -0.337 0.000 2.420 226 Y HA 0.721 5.270 4.550 -0.001 0.000 0.334 226 Y C 0.236 176.066 175.900 -0.117 0.000 1.094 226 Y CA -2.231 55.552 58.100 -0.529 0.000 1.126 226 Y CB 1.365 39.259 38.460 -0.943 0.000 1.217 226 Y HN 0.276 nan 8.280 nan 0.000 0.462 227 S N 3.096 118.873 115.700 0.128 0.000 2.596 227 S HA 0.592 5.062 4.470 -0.000 0.000 0.305 227 S C -1.849 172.834 174.600 0.138 0.000 1.086 227 S CA -0.767 57.507 58.200 0.123 0.000 0.909 227 S CB 0.594 63.756 63.200 -0.063 0.000 1.106 227 S HN 1.041 nan 8.310 nan 0.000 0.450 228 N N 2.686 121.480 118.700 0.157 0.000 3.046 228 N HA 0.350 5.090 4.740 -0.000 0.000 0.243 228 N C 0.397 175.925 175.510 0.029 0.000 1.452 228 N CA -0.501 52.627 53.050 0.130 0.000 0.882 228 N CB -0.117 38.521 38.487 0.251 0.000 1.425 228 N HN 0.546 nan 8.380 nan 0.000 0.517 229 N N -0.723 117.919 118.700 -0.096 0.000 2.297 229 N HA -0.256 4.484 4.740 -0.000 0.000 0.198 229 N C 0.081 175.248 175.510 -0.571 0.000 0.934 229 N CA 2.915 55.706 53.050 -0.432 0.000 0.936 229 N CB -0.421 37.594 38.487 -0.787 0.000 1.065 229 N HN 0.553 nan 8.380 nan 0.000 0.645 230 F N -1.755 118.181 119.950 -0.023 0.000 2.661 230 F HA 0.480 5.007 4.527 -0.000 0.000 0.306 230 F C 0.984 176.634 175.800 -0.250 0.000 1.094 230 F CA -0.089 57.873 58.000 -0.063 0.000 1.254 230 F CB 0.869 39.883 39.000 0.024 0.000 1.040 230 F HN 0.007 nan 8.300 nan 0.000 0.562 231 G N 0.257 108.864 108.800 -0.323 0.000 2.466 231 G HA2 0.554 4.514 3.960 -0.000 0.000 0.291 231 G HA3 0.554 4.514 3.960 -0.000 0.000 0.291 231 G C -2.028 172.362 174.900 -0.850 0.000 1.460 231 G CA -0.978 43.542 45.100 -0.966 0.000 0.791 231 G HN -0.062 nan 8.290 nan 0.000 0.505 232 K N -0.326 119.659 120.400 -0.693 0.000 2.513 232 K HA 0.525 4.844 4.320 -0.000 0.000 0.251 232 K C -1.983 174.608 176.600 -0.015 0.000 0.939 232 K CA -0.613 55.535 56.287 -0.230 0.000 0.793 232 K CB 2.353 34.769 32.500 -0.139 0.000 1.241 232 K HN 0.308 nan 8.250 nan 0.000 0.431 233 F N 4.490 124.425 119.950 -0.026 0.000 2.325 233 F HA 0.439 4.966 4.527 -0.001 0.000 0.369 233 F C -1.196 174.425 175.800 -0.298 0.000 1.095 233 F CA -0.695 57.290 58.000 -0.025 0.000 1.082 233 F CB 0.373 39.370 39.000 -0.006 0.000 1.289 233 F HN 0.368 nan 8.300 nan 0.000 0.462 234 F N 3.742 123.634 119.950 -0.098 0.000 2.404 234 F HA 0.423 4.949 4.527 -0.001 0.000 0.345 234 F C 0.161 175.948 175.800 -0.022 0.000 1.110 234 F CA -0.302 57.672 58.000 -0.043 0.000 1.130 234 F CB 1.214 40.182 39.000 -0.052 0.000 1.129 234 F HN 0.388 nan 8.300 nan 0.000 0.500 235 E N 3.815 124.126 120.200 0.185 0.000 2.343 235 E HA 0.467 4.816 4.350 -0.000 0.000 0.278 235 E C -2.056 174.615 176.600 0.118 0.000 0.910 235 E CA -0.682 55.803 56.400 0.141 0.000 0.757 235 E CB 2.271 31.999 29.700 0.047 0.000 1.218 235 E HN 0.526 nan 8.360 nan 0.000 0.435 236 I N 4.306 124.970 120.570 0.157 0.000 2.500 236 I HA 0.251 4.420 4.170 -0.000 0.000 0.286 236 I C -0.178 176.019 176.117 0.135 0.000 1.063 236 I CA -0.122 61.250 61.300 0.121 0.000 1.062 236 I CB 1.570 39.665 38.000 0.157 0.000 1.223 236 I HN 0.820 nan 8.210 nan 0.000 0.435 237 T N 4.820 119.413 114.554 0.065 0.000 2.880 237 T HA 0.525 4.875 4.350 -0.000 0.000 0.279 237 T C -2.131 172.607 174.700 0.063 0.000 0.990 237 T CA -1.503 60.655 62.100 0.097 0.000 0.938 237 T CB 1.157 70.045 68.868 0.032 0.000 1.206 237 T HN 0.349 nan 8.240 nan 0.000 0.573 238 P HA 0.027 nan 4.420 nan 0.000 0.233 238 P C 1.057 178.360 177.300 0.004 0.000 1.167 238 P CA 0.577 63.703 63.100 0.043 0.000 0.770 238 P CB -0.022 31.720 31.700 0.071 0.000 0.837 239 E N -0.336 119.866 120.200 0.003 0.000 2.474 239 E HA 0.037 4.386 4.350 -0.000 0.000 0.195 239 E C 1.260 177.842 176.600 -0.029 0.000 1.039 239 E CA 0.306 56.701 56.400 -0.009 0.000 0.881 239 E CB -0.046 29.654 29.700 0.000 0.000 0.970 239 E HN 0.162 nan 8.360 nan 0.000 0.486 240 K N 0.504 120.875 120.400 -0.047 0.000 2.308 240 K HA 0.112 4.432 4.320 -0.000 0.000 0.197 240 K C 0.459 176.981 176.600 -0.130 0.000 1.049 240 K CA 0.170 56.415 56.287 -0.070 0.000 0.991 240 K CB 0.436 32.900 32.500 -0.060 0.000 0.836 240 K HN -0.021 nan 8.250 nan 0.000 0.500 241 N N -0.142 118.448 118.700 -0.184 0.000 2.371 241 N HA 0.133 4.873 4.740 -0.000 0.000 0.291 241 N C -2.530 172.868 175.510 -0.186 0.000 1.053 241 N CA -1.810 51.064 53.050 -0.293 0.000 0.870 241 N CB 1.977 40.041 38.487 -0.704 0.000 1.503 241 N HN -0.244 nan 8.380 nan 0.000 0.485 242 P HA -0.139 nan 4.420 nan 0.000 0.218 242 P C 1.030 178.309 177.300 -0.035 0.000 1.149 242 P CA 1.238 64.304 63.100 -0.056 0.000 0.817 242 P CB 0.749 32.430 31.700 -0.031 0.000 0.785 243 Q N -0.745 119.032 119.800 -0.038 0.000 2.002 243 Q HA -0.149 4.190 4.340 -0.000 0.000 0.204 243 Q C 2.213 178.241 176.000 0.046 0.000 0.988 243 Q CA 1.310 57.140 55.803 0.045 0.000 0.843 243 Q CB -0.675 28.171 28.738 0.180 0.000 0.908 243 Q HN 0.083 nan 8.270 nan 0.000 0.420 244 L N 0.449 121.673 121.223 0.002 0.000 2.043 244 L HA -0.221 4.119 4.340 -0.000 0.000 0.212 244 L C 2.324 179.218 176.870 0.039 0.000 1.075 244 L CA 1.832 56.699 54.840 0.045 0.000 0.752 244 L CB -0.867 41.194 42.059 0.004 0.000 0.891 244 L HN 0.180 nan 8.230 nan 0.000 0.432 245 R N -0.249 120.256 120.500 0.008 0.000 2.152 245 R HA -0.138 4.202 4.340 -0.000 0.000 0.232 245 R C 1.229 177.545 176.300 0.027 0.000 1.117 245 R CA 1.295 57.406 56.100 0.018 0.000 0.981 245 R CB -0.100 30.200 30.300 0.000 0.000 0.870 245 R HN 0.328 nan 8.270 nan 0.000 0.451 246 D N -0.452 119.965 120.400 0.029 0.000 2.328 246 D HA 0.027 4.667 4.640 -0.000 0.000 0.226 246 D C 0.874 177.200 176.300 0.043 0.000 1.066 246 D CA 0.544 54.562 54.000 0.031 0.000 0.861 246 D CB 0.519 41.335 40.800 0.026 0.000 0.912 246 D HN 0.338 nan 8.370 nan 0.000 0.521 247 L N -0.734 120.522 121.223 0.055 0.000 2.993 247 L HA 0.095 4.435 4.340 -0.000 0.000 0.264 247 L C 0.216 177.126 176.870 0.066 0.000 1.154 247 L CA -0.065 54.818 54.840 0.070 0.000 0.972 247 L CB 0.863 42.973 42.059 0.086 0.000 1.373 247 L HN -0.204 nan 8.230 nan 0.000 0.564 248 D N 1.095 121.529 120.400 0.058 0.000 2.945 248 D HA -0.201 4.438 4.640 -0.000 0.000 0.225 248 D C -0.133 176.197 176.300 0.050 0.000 1.158 248 D CA 0.758 54.793 54.000 0.058 0.000 0.805 248 D CB -0.824 40.009 40.800 0.055 0.000 1.098 248 D HN 0.246 nan 8.370 nan 0.000 0.426 249 I N 0.385 120.984 120.570 0.048 0.000 2.577 249 I HA 0.474 4.643 4.170 -0.000 0.000 0.305 249 I C 0.768 176.946 176.117 0.101 0.000 0.986 249 I CA -1.140 60.163 61.300 0.005 0.000 1.189 249 I CB 1.121 39.132 38.000 0.018 0.000 1.355 249 I HN 0.042 nan 8.210 nan 0.000 0.476 250 F N 3.742 123.746 119.950 0.090 0.000 2.579 250 F HA 0.854 5.380 4.527 -0.000 0.000 0.324 250 F C -1.642 174.223 175.800 0.108 0.000 1.058 250 F CA -1.022 57.032 58.000 0.090 0.000 0.944 250 F CB 1.239 40.287 39.000 0.080 0.000 1.245 250 F HN 0.120 nan 8.300 nan 0.000 0.477 251 L N 2.218 123.778 121.223 0.561 0.000 2.381 251 L HA 0.700 5.040 4.340 -0.000 0.000 0.268 251 L C -1.037 176.070 176.870 0.396 0.000 0.997 251 L CA -0.625 54.424 54.840 0.348 0.000 0.818 251 L CB 2.581 44.816 42.059 0.292 0.000 1.310 251 L HN 0.915 nan 8.230 nan 0.000 0.416 252 S N 0.181 116.018 115.700 0.228 0.000 2.546 252 S HA 0.623 5.092 4.470 -0.000 0.000 0.272 252 S C -0.968 173.565 174.600 -0.111 0.000 1.140 252 S CA -0.767 57.510 58.200 0.127 0.000 0.920 252 S CB 1.840 65.199 63.200 0.266 0.000 1.083 252 S HN 0.431 nan 8.310 nan 0.000 0.476 253 S N 1.747 117.360 115.700 -0.146 0.000 2.659 253 S HA 0.718 5.187 4.470 -0.000 0.000 0.312 253 S C -0.517 173.901 174.600 -0.304 0.000 1.114 253 S CA -0.509 57.549 58.200 -0.238 0.000 1.063 253 S CB 0.591 63.736 63.200 -0.092 0.000 0.996 253 S HN 1.644 nan 8.310 nan 0.000 0.478 254 V N 2.270 121.819 119.914 -0.609 0.000 2.769 254 V HA 0.774 4.893 4.120 -0.000 0.000 0.312 254 V C -1.349 174.484 176.094 -0.434 0.000 1.061 254 V CA -0.725 61.222 62.300 -0.588 0.000 0.931 254 V CB 2.117 33.396 31.823 -0.907 0.000 1.010 254 V HN 0.794 nan 8.190 nan 0.000 0.433 255 D N 4.400 124.660 120.400 -0.233 0.000 2.481 255 D HA 0.668 5.307 4.640 -0.000 0.000 0.244 255 D C -0.831 175.340 176.300 -0.216 0.000 1.057 255 D CA -0.037 53.859 54.000 -0.174 0.000 0.848 255 D CB 2.787 43.531 40.800 -0.093 0.000 1.388 255 D HN 0.646 nan 8.370 nan 0.000 0.475 256 I N 1.468 121.975 120.570 -0.105 0.000 2.529 256 I HA 0.123 4.293 4.170 -0.000 0.000 0.284 256 I C -0.087 176.036 176.117 0.010 0.000 1.088 256 I CA -0.705 60.559 61.300 -0.061 0.000 1.062 256 I CB 1.559 39.630 38.000 0.117 0.000 1.218 256 I HN 0.091 nan 8.210 nan 0.000 0.442 257 N N 4.805 123.512 118.700 0.011 0.000 2.344 257 N HA 0.019 4.758 4.740 -0.000 0.000 0.236 257 N C 0.047 175.606 175.510 0.081 0.000 1.279 257 N CA -0.419 52.658 53.050 0.045 0.000 0.882 257 N CB 0.614 39.134 38.487 0.054 0.000 1.110 257 N HN 0.635 nan 8.380 nan 0.000 0.436 258 E N 0.127 120.369 120.200 0.071 0.000 2.481 258 E HA -0.039 4.311 4.350 -0.000 0.000 0.263 258 E C 1.070 177.724 176.600 0.090 0.000 0.992 258 E CA 0.636 57.081 56.400 0.075 0.000 0.938 258 E CB 0.068 29.804 29.700 0.060 0.000 0.933 258 E HN 0.717 nan 8.360 nan 0.000 0.453 259 G N 2.946 111.795 108.800 0.082 0.000 2.900 259 G HA2 -0.384 3.576 3.960 -0.000 0.000 0.223 259 G HA3 -0.384 3.576 3.960 -0.000 0.000 0.223 259 G C 0.530 175.469 174.900 0.066 0.000 1.293 259 G CA 0.324 45.468 45.100 0.072 0.000 0.792 259 G HN 1.106 nan 8.290 nan 0.000 0.527 260 A N 0.367 123.245 122.820 0.097 0.000 2.455 260 A HA 0.690 5.010 4.320 -0.000 0.000 0.244 260 A C 0.296 177.950 177.584 0.117 0.000 1.099 260 A CA 1.319 53.402 52.037 0.075 0.000 0.786 260 A CB 0.263 19.376 19.000 0.188 0.000 1.051 260 A HN 2.214 nan 8.150 nan 0.000 0.508 261 L N -0.677 120.632 121.223 0.145 0.000 2.465 261 L HA 0.734 5.074 4.340 -0.000 0.000 0.257 261 L C -1.121 175.920 176.870 0.284 0.000 0.988 261 L CA -0.975 53.980 54.840 0.192 0.000 0.827 261 L CB 1.866 43.985 42.059 0.100 0.000 1.397 261 L HN 0.624 nan 8.230 nan 0.000 0.410 262 L N 3.866 125.277 121.223 0.312 0.000 2.312 262 L HA 0.427 4.767 4.340 -0.000 0.000 0.287 262 L C -0.255 176.713 176.870 0.164 0.000 1.091 262 L CA -0.018 54.989 54.840 0.277 0.000 0.846 262 L CB 0.282 42.590 42.059 0.415 0.000 1.219 262 L HN 0.653 nan 8.230 nan 0.000 0.439 263 L N 7.122 128.432 121.223 0.145 0.000 2.667 263 L HA -0.047 4.293 4.340 -0.000 0.000 0.296 263 L C -1.685 175.324 176.870 0.232 0.000 1.252 263 L CA -0.948 54.006 54.840 0.190 0.000 0.891 263 L CB -0.026 42.140 42.059 0.179 0.000 1.141 263 L HN 0.516 nan 8.230 nan 0.000 0.501 264 P HA -0.029 nan 4.420 nan 0.000 0.258 264 P C -0.766 176.502 177.300 -0.053 0.000 1.172 264 P CA 0.787 63.888 63.100 0.001 0.000 0.762 264 P CB 0.264 31.973 31.700 0.015 0.000 0.764 265 H N 1.517 120.334 119.070 -0.422 0.000 2.905 265 H HA 0.691 5.247 4.556 -0.000 0.000 0.280 265 H C -1.248 174.009 175.328 -0.119 0.000 1.445 265 H CA -1.014 54.684 56.048 -0.584 0.000 1.165 265 H CB 1.019 29.825 29.762 -1.593 0.000 1.857 265 H HN 0.360 nan 8.280 nan 0.000 0.567 266 F N -0.429 119.368 119.950 -0.256 0.000 2.672 266 F HA 0.436 4.963 4.527 -0.000 0.000 0.311 266 F C -1.685 174.149 175.800 0.056 0.000 1.113 266 F CA -1.051 56.906 58.000 -0.071 0.000 0.996 266 F CB 1.220 40.217 39.000 -0.005 0.000 1.286 266 F HN 0.391 nan 8.300 nan 0.000 0.441 267 N N 1.823 120.715 118.700 0.321 0.000 2.503 267 N HA 0.070 4.809 4.740 -0.000 0.000 0.267 267 N C 0.660 176.360 175.510 0.317 0.000 1.214 267 N CA 0.398 53.594 53.050 0.243 0.000 0.959 267 N CB 1.861 40.514 38.487 0.277 0.000 1.142 267 N HN 0.848 nan 8.380 nan 0.000 0.455 268 S N 1.401 117.220 115.700 0.198 0.000 2.377 268 S HA -0.069 4.401 4.470 -0.000 0.000 0.223 268 S C 1.085 175.798 174.600 0.189 0.000 1.030 268 S CA 1.224 59.553 58.200 0.216 0.000 0.970 268 S CB 0.164 63.438 63.200 0.122 0.000 0.830 268 S HN 0.766 nan 8.310 nan 0.000 0.473 269 K N -0.979 119.515 120.400 0.157 0.000 2.608 269 K HA 0.508 4.828 4.320 -0.000 0.000 0.214 269 K C -0.038 176.627 176.600 0.108 0.000 1.469 269 K CA 0.082 56.441 56.287 0.121 0.000 1.012 269 K CB 0.430 32.991 32.500 0.101 0.000 1.211 269 K HN 0.216 nan 8.250 nan 0.000 0.627 270 A N 1.818 124.728 122.820 0.150 0.000 2.301 270 A HA 0.621 4.941 4.320 -0.000 0.000 0.312 270 A C -0.430 177.191 177.584 0.062 0.000 1.182 270 A CA -0.715 51.403 52.037 0.134 0.000 0.826 270 A CB 0.131 19.316 19.000 0.309 0.000 1.134 270 A HN 0.290 nan 8.150 nan 0.000 0.501 271 I N 2.238 122.780 120.570 -0.047 0.000 2.395 271 I HA 0.266 4.435 4.170 -0.000 0.000 0.289 271 I C -0.331 175.686 176.117 -0.165 0.000 1.023 271 I CA -0.072 61.150 61.300 -0.130 0.000 1.350 271 I CB 1.499 39.391 38.000 -0.180 0.000 1.409 271 I HN 0.291 nan 8.210 nan 0.000 0.507 272 V N 7.691 127.513 119.914 -0.154 0.000 2.417 272 V HA 0.421 4.540 4.120 -0.000 0.000 0.291 272 V C 0.059 176.064 176.094 -0.148 0.000 1.024 272 V CA -0.516 61.705 62.300 -0.131 0.000 0.861 272 V CB 1.487 33.303 31.823 -0.011 0.000 0.985 272 V HN 0.442 nan 8.190 nan 0.000 0.436 273 I N 6.699 127.207 120.570 -0.103 0.000 2.330 273 I HA 0.486 4.656 4.170 -0.000 0.000 0.289 273 I C -0.651 175.528 176.117 0.103 0.000 1.001 273 I CA -0.619 60.669 61.300 -0.020 0.000 1.193 273 I CB 1.422 39.427 38.000 0.007 0.000 1.345 273 I HN 0.515 nan 8.210 nan 0.000 0.461 274 L N 7.144 128.426 121.223 0.099 0.000 2.381 274 L HA 0.823 5.163 4.340 -0.000 0.000 0.274 274 L C -0.591 176.376 176.870 0.162 0.000 0.988 274 L CA -0.704 54.195 54.840 0.098 0.000 0.824 274 L CB 1.775 43.770 42.059 -0.106 0.000 1.263 274 L HN 0.396 nan 8.230 nan 0.000 0.410 275 V N 3.139 123.172 119.914 0.199 0.000 2.435 275 V HA 0.607 4.727 4.120 -0.000 0.000 0.290 275 V C -0.031 176.206 176.094 0.239 0.000 1.030 275 V CA -0.562 61.875 62.300 0.228 0.000 0.881 275 V CB 1.513 33.484 31.823 0.247 0.000 0.983 275 V HN 0.714 nan 8.190 nan 0.000 0.445 276 I N 5.348 126.062 120.570 0.241 0.000 2.452 276 I HA 0.184 4.354 4.170 -0.000 0.000 0.287 276 I C 1.298 177.526 176.117 0.185 0.000 1.079 276 I CA 0.588 62.035 61.300 0.244 0.000 1.387 276 I CB 0.099 38.231 38.000 0.221 0.000 1.404 276 I HN 1.000 nan 8.210 nan 0.000 0.522 277 N N 4.944 123.739 118.700 0.157 0.000 2.240 277 N HA 0.009 4.749 4.740 -0.000 0.000 0.187 277 N C 0.221 175.784 175.510 0.088 0.000 1.042 277 N CA 0.336 53.448 53.050 0.104 0.000 0.861 277 N CB 0.680 39.210 38.487 0.071 0.000 1.026 277 N HN 0.680 nan 8.380 nan 0.000 0.441 278 E N -0.592 119.658 120.200 0.083 0.000 2.281 278 E HA 0.451 4.800 4.350 -0.000 0.000 0.266 278 E C -1.125 175.521 176.600 0.077 0.000 0.893 278 E CA -0.358 56.083 56.400 0.068 0.000 0.798 278 E CB 1.596 31.322 29.700 0.043 0.000 1.245 278 E HN 0.539 nan 8.360 nan 0.000 0.410 279 G N 3.344 112.194 108.800 0.083 0.000 2.343 279 G HA2 -0.038 3.922 3.960 -0.000 0.000 0.562 279 G HA3 -0.038 3.922 3.960 -0.000 0.000 0.562 279 G C -1.577 173.385 174.900 0.104 0.000 1.269 279 G CA -0.556 44.596 45.100 0.086 0.000 1.011 279 G HN 0.515 nan 8.290 nan 0.000 0.498 280 D N -0.185 120.275 120.400 0.101 0.000 2.523 280 D HA 0.819 5.459 4.640 -0.000 0.000 0.236 280 D C 0.006 176.371 176.300 0.108 0.000 1.094 280 D CA 0.288 54.350 54.000 0.104 0.000 0.942 280 D CB 1.998 42.849 40.800 0.085 0.000 1.447 280 D HN 1.891 nan 8.370 nan 0.000 0.479 281 A N 1.013 123.892 122.820 0.098 0.000 2.596 281 A HA 0.305 4.624 4.320 -0.000 0.000 0.305 281 A C -1.492 176.120 177.584 0.046 0.000 1.032 281 A CA -1.054 51.037 52.037 0.091 0.000 0.776 281 A CB 0.716 19.803 19.000 0.144 0.000 1.253 281 A HN 0.576 nan 8.150 nan 0.000 0.402 282 N N 2.404 121.118 118.700 0.024 0.000 2.456 282 N HA 0.609 5.349 4.740 -0.000 0.000 0.288 282 N C -0.653 174.827 175.510 -0.050 0.000 1.059 282 N CA -0.339 52.695 53.050 -0.027 0.000 0.946 282 N CB 2.529 41.007 38.487 -0.014 0.000 1.150 282 N HN 0.654 nan 8.380 nan 0.000 0.479 283 I N 0.045 120.524 120.570 -0.152 0.000 2.648 283 I HA 0.249 4.419 4.170 -0.000 0.000 0.304 283 I C -0.599 175.458 176.117 -0.099 0.000 1.009 283 I CA -0.794 60.399 61.300 -0.178 0.000 1.114 283 I CB 1.941 39.635 38.000 -0.509 0.000 1.293 283 I HN 0.575 nan 8.210 nan 0.000 0.449 284 E N 6.366 126.577 120.200 0.018 0.000 2.283 284 E HA 0.369 4.719 4.350 -0.000 0.000 0.258 284 E C -1.557 175.152 176.600 0.181 0.000 0.893 284 E CA -0.489 55.968 56.400 0.095 0.000 0.798 284 E CB 1.976 31.718 29.700 0.070 0.000 1.242 284 E HN 0.374 nan 8.360 nan 0.000 0.414 285 L N 5.402 126.781 121.223 0.261 0.000 2.325 285 L HA 0.517 4.856 4.340 -0.000 0.000 0.281 285 L C -0.634 176.408 176.870 0.288 0.000 1.004 285 L CA -0.862 54.146 54.840 0.280 0.000 0.823 285 L CB 1.403 43.624 42.059 0.270 0.000 1.236 285 L HN 0.397 nan 8.230 nan 0.000 0.415 286 V N 2.347 122.365 119.914 0.173 0.000 2.539 286 V HA 1.015 5.135 4.120 -0.000 0.000 0.292 286 V C 0.085 176.169 176.094 -0.017 0.000 1.045 286 V CA -0.019 62.340 62.300 0.098 0.000 0.945 286 V CB 1.233 33.063 31.823 0.011 0.000 0.993 286 V HN 0.834 nan 8.190 nan 0.000 0.464 287 G N 3.605 112.403 108.800 -0.005 0.000 2.866 287 G HA2 0.677 4.637 3.960 -0.000 0.000 0.289 287 G HA3 0.677 4.637 3.960 -0.000 0.000 0.289 287 G C -1.417 173.396 174.900 -0.145 0.000 1.396 287 G CA -0.976 43.972 45.100 -0.253 0.000 0.848 287 G HN 0.656 nan 8.290 nan 0.000 0.515 288 I N 0.725 121.194 120.570 -0.169 0.000 2.437 288 I HA 0.374 4.544 4.170 -0.000 0.000 0.298 288 I C 0.829 176.949 176.117 0.005 0.000 0.984 288 I CA -0.958 60.292 61.300 -0.084 0.000 1.214 288 I CB 1.504 39.444 38.000 -0.100 0.000 1.365 288 I HN 0.493 nan 8.210 nan 0.000 0.469 289 K N 3.257 123.656 120.400 -0.002 0.000 2.339 289 K HA 0.024 4.344 4.320 -0.000 0.000 0.260 289 K C -0.545 176.083 176.600 0.047 0.000 0.989 289 K CA 0.291 56.592 56.287 0.023 0.000 0.888 289 K CB 0.486 32.984 32.500 -0.003 0.000 0.983 289 K HN 0.551 nan 8.250 nan 0.000 0.515 290 E N 1.210 121.446 120.200 0.060 0.000 2.275 290 E HA 0.392 4.742 4.350 -0.000 0.000 0.270 290 E C -1.200 175.426 176.600 0.042 0.000 0.882 290 E CA -0.753 55.685 56.400 0.062 0.000 0.758 290 E CB 2.310 32.070 29.700 0.099 0.000 1.195 290 E HN 0.427 nan 8.360 nan 0.000 0.419 302 L N 1.767 122.977 121.223 -0.022 0.000 2.457 302 L HA 0.441 4.781 4.340 -0.000 0.000 0.252 302 L C -0.327 176.524 176.870 -0.031 0.000 1.132 302 L CA -0.023 54.799 54.840 -0.030 0.000 0.938 302 L CB 0.727 42.767 42.059 -0.033 0.000 1.246 302 L HN 0.354 nan 8.230 nan 0.000 0.476 303 E N 1.631 121.813 120.200 -0.031 0.000 2.028 303 E HA 0.250 4.600 4.350 -0.000 0.000 0.266 303 E C -0.074 176.499 176.600 -0.045 0.000 0.962 303 E CA -0.328 56.053 56.400 -0.033 0.000 0.784 303 E CB 2.075 31.760 29.700 -0.026 0.000 1.114 303 E HN 0.360 nan 8.360 nan 0.000 0.414 304 V N 2.705 122.588 119.914 -0.052 0.000 2.843 304 V HA 0.186 4.306 4.120 -0.000 0.000 0.305 304 V C -0.405 175.645 176.094 -0.073 0.000 1.065 304 V CA -0.057 62.204 62.300 -0.065 0.000 1.116 304 V CB 1.502 33.289 31.823 -0.059 0.000 0.968 304 V HN 0.658 nan 8.190 nan 0.000 0.487 305 Q N 3.944 123.689 119.800 -0.091 0.000 2.331 305 Q HA 0.524 4.864 4.340 -0.000 0.000 0.272 305 Q C -0.778 175.107 176.000 -0.191 0.000 1.062 305 Q CA -0.655 55.046 55.803 -0.169 0.000 0.806 305 Q CB 1.784 30.384 28.738 -0.231 0.000 1.312 305 Q HN 1.005 nan 8.270 nan 0.000 0.431 306 R N 3.519 123.888 120.500 -0.219 0.000 2.343 306 R HA 0.448 4.788 4.340 -0.000 0.000 0.320 306 R C -1.484 174.736 176.300 -0.132 0.000 0.956 306 R CA -0.373 55.670 56.100 -0.096 0.000 0.836 306 R CB 0.706 30.991 30.300 -0.024 0.000 1.151 306 R HN 0.706 nan 8.270 nan 0.000 0.450 307 Y N 3.587 123.965 120.300 0.130 0.000 2.334 307 Y HA 0.428 4.977 4.550 -0.001 0.000 0.336 307 Y C 0.381 176.404 175.900 0.205 0.000 0.960 307 Y CA -0.839 57.380 58.100 0.198 0.000 1.164 307 Y CB 1.323 39.973 38.460 0.318 0.000 1.155 307 Y HN 0.379 nan 8.280 nan 0.000 0.478 308 R N 2.333 122.996 120.500 0.271 0.000 2.778 308 R HA 0.946 5.285 4.340 -0.000 0.000 0.277 308 R C -1.583 174.778 176.300 0.102 0.000 0.977 308 R CA -0.852 55.336 56.100 0.148 0.000 0.950 308 R CB 1.716 32.055 30.300 0.065 0.000 1.165 308 R HN 0.803 nan 8.270 nan 0.000 0.474 309 A N 2.572 125.360 122.820 -0.053 0.000 2.547 309 A HA 0.360 4.680 4.320 -0.000 0.000 0.297 309 A C -1.642 175.775 177.584 -0.279 0.000 1.056 309 A CA -0.719 51.162 52.037 -0.260 0.000 0.688 309 A CB 1.831 20.644 19.000 -0.312 0.000 1.282 309 A HN 0.729 nan 8.150 nan 0.000 0.400 310 E N 1.282 121.323 120.200 -0.264 0.000 2.130 310 E HA 0.545 4.895 4.350 -0.000 0.000 0.284 310 E C -0.491 176.082 176.600 -0.044 0.000 1.018 310 E CA 0.040 56.378 56.400 -0.103 0.000 0.817 310 E CB 0.836 30.519 29.700 -0.029 0.000 1.078 310 E HN 0.568 nan 8.360 nan 0.000 0.396 311 L N 1.906 123.145 121.223 0.027 0.000 2.448 311 L HA 0.623 4.963 4.340 -0.000 0.000 0.258 311 L C 0.018 176.990 176.870 0.170 0.000 1.104 311 L CA -0.426 54.516 54.840 0.170 0.000 0.800 311 L CB 1.222 43.365 42.059 0.140 0.000 1.241 311 L HN 0.631 nan 8.230 nan 0.000 0.472 312 S N -1.910 113.913 115.700 0.205 0.000 2.656 312 S HA 0.117 4.587 4.470 -0.000 0.000 0.265 312 S C -1.187 173.515 174.600 0.171 0.000 1.132 312 S CA -1.010 57.289 58.200 0.166 0.000 0.819 312 S CB 1.098 64.389 63.200 0.153 0.000 1.119 312 S HN 0.530 nan 8.310 nan 0.000 0.476 313 E N 1.159 121.441 120.200 0.135 0.000 2.752 313 E HA -0.012 4.338 4.350 -0.000 0.000 0.241 313 E C -0.512 176.169 176.600 0.134 0.000 1.016 313 E CA 0.978 57.451 56.400 0.122 0.000 0.952 313 E CB -0.188 29.562 29.700 0.085 0.000 0.921 313 E HN 0.582 nan 8.360 nan 0.000 0.515 314 D N 2.276 122.771 120.400 0.158 0.000 2.802 314 D HA -0.154 4.486 4.640 -0.000 0.000 0.191 314 D C -0.544 175.931 176.300 0.291 0.000 0.962 314 D CA 0.733 54.846 54.000 0.189 0.000 1.004 314 D CB -0.776 40.085 40.800 0.101 0.000 1.055 314 D HN 0.540 nan 8.370 nan 0.000 0.451 315 D N 0.416 120.980 120.400 0.272 0.000 2.382 315 D HA 0.252 4.892 4.640 -0.000 0.000 0.240 315 D C 0.463 176.946 176.300 0.305 0.000 1.146 315 D CA 0.362 54.540 54.000 0.297 0.000 0.897 315 D CB 1.577 42.594 40.800 0.362 0.000 1.197 315 D HN -0.142 nan 8.370 nan 0.000 0.432 316 V N 2.339 122.424 119.914 0.286 0.000 2.628 316 V HA 0.483 4.603 4.120 -0.000 0.000 0.306 316 V C -0.634 175.731 176.094 0.450 0.000 1.045 316 V CA -0.730 61.743 62.300 0.287 0.000 0.905 316 V CB 1.810 33.694 31.823 0.102 0.000 0.997 316 V HN 0.402 nan 8.190 nan 0.000 0.436 317 F N 4.328 124.419 119.950 0.235 0.000 2.915 317 F HA 0.556 5.083 4.527 -0.000 0.000 0.350 317 F C -0.367 175.489 175.800 0.093 0.000 1.248 317 F CA -0.675 57.473 58.000 0.246 0.000 1.084 317 F CB 1.634 40.755 39.000 0.201 0.000 1.391 317 F HN 0.432 nan 8.300 nan 0.000 0.548 318 V N 4.700 124.656 119.914 0.071 0.000 2.607 318 V HA 0.662 4.781 4.120 -0.000 0.000 0.289 318 V C -0.555 175.457 176.094 -0.136 0.000 1.053 318 V CA -0.207 62.059 62.300 -0.056 0.000 0.996 318 V CB 1.462 33.190 31.823 -0.159 0.000 0.995 318 V HN 0.563 nan 8.190 nan 0.000 0.476 319 I N 6.409 126.832 120.570 -0.246 0.000 2.437 319 I HA 0.493 4.662 4.170 -0.000 0.000 0.279 319 I C -2.191 173.673 176.117 -0.421 0.000 1.028 319 I CA -1.851 59.209 61.300 -0.400 0.000 1.142 319 I CB 1.372 39.011 38.000 -0.601 0.000 1.266 319 I HN 0.531 nan 8.210 nan 0.000 0.461 320 P HA -0.030 nan 4.420 nan 0.000 0.273 320 P C -0.405 176.615 177.300 -0.466 0.000 1.237 320 P CA -0.223 62.471 63.100 -0.675 0.000 0.813 320 P CB 0.495 31.419 31.700 -1.294 0.000 0.930 321 A N 1.170 123.822 122.820 -0.279 0.000 2.362 321 A HA 0.492 4.811 4.320 -0.000 0.000 0.276 321 A C 0.810 178.448 177.584 0.090 0.000 1.153 321 A CA 0.427 52.440 52.037 -0.041 0.000 0.813 321 A CB -1.075 17.930 19.000 0.008 0.000 1.081 321 A HN 0.757 nan 8.150 nan 0.000 0.507 322 A N 1.399 124.346 122.820 0.212 0.000 3.380 322 A HA -0.118 4.202 4.320 -0.000 0.000 0.225 322 A C -0.473 177.199 177.584 0.147 0.000 1.323 322 A CA 0.613 52.759 52.037 0.181 0.000 0.980 322 A CB -2.573 16.489 19.000 0.103 0.000 1.098 322 A HN 1.162 nan 8.150 nan 0.000 0.727 323 Y N -0.641 119.607 120.300 -0.086 0.000 2.328 323 Y HA 0.530 5.080 4.550 -0.001 0.000 0.337 323 Y C -2.383 173.530 175.900 0.022 0.000 0.966 323 Y CA -2.883 55.151 58.100 -0.109 0.000 1.136 323 Y CB 1.092 39.459 38.460 -0.155 0.000 1.170 323 Y HN 0.131 nan 8.280 nan 0.000 0.470 324 P HA 0.183 nan 4.420 nan 0.000 0.271 324 P C -0.960 176.466 177.300 0.210 0.000 1.216 324 P CA 0.153 63.343 63.100 0.150 0.000 0.771 324 P CB 0.320 32.052 31.700 0.054 0.000 0.864 325 F N 1.532 121.415 119.950 -0.113 0.000 2.631 325 F HA 0.748 5.275 4.527 -0.000 0.000 0.308 325 F C -2.102 173.667 175.800 -0.051 0.000 1.097 325 F CA -1.471 56.485 58.000 -0.073 0.000 0.952 325 F CB 0.985 39.949 39.000 -0.060 0.000 1.307 325 F HN 0.125 nan 8.300 nan 0.000 0.450 326 V N 3.342 123.225 119.914 -0.052 0.000 2.588 326 V HA 0.685 4.804 4.120 -0.000 0.000 0.304 326 V C -1.271 174.850 176.094 0.045 0.000 1.042 326 V CA -0.757 61.490 62.300 -0.088 0.000 0.877 326 V CB 2.114 33.934 31.823 -0.005 0.000 0.996 326 V HN 0.835 nan 8.190 nan 0.000 0.425 327 V N 6.070 126.036 119.914 0.087 0.000 2.394 327 V HA 0.446 4.566 4.120 -0.000 0.000 0.282 327 V C 0.177 176.367 176.094 0.161 0.000 1.031 327 V CA -0.526 61.876 62.300 0.171 0.000 0.881 327 V CB 1.508 33.528 31.823 0.327 0.000 0.982 327 V HN 0.883 nan 8.190 nan 0.000 0.451 328 N N 3.370 122.140 118.700 0.116 0.000 2.626 328 N HA 0.482 5.221 4.740 -0.000 0.000 0.242 328 N C 0.007 175.584 175.510 0.111 0.000 1.005 328 N CA -0.545 52.567 53.050 0.104 0.000 0.905 328 N CB 1.124 39.648 38.487 0.062 0.000 1.128 328 N HN 0.879 nan 8.380 nan 0.000 0.512 329 A N 2.604 125.508 122.820 0.139 0.000 2.537 329 A HA 0.030 4.349 4.320 -0.000 0.000 0.260 329 A C 1.290 178.930 177.584 0.093 0.000 1.082 329 A CA 0.269 52.383 52.037 0.129 0.000 0.765 329 A CB -0.195 18.887 19.000 0.136 0.000 1.019 329 A HN 0.751 nan 8.150 nan 0.000 0.507 330 T N -0.775 113.830 114.554 0.084 0.000 3.092 330 T HA 0.448 4.798 4.350 -0.000 0.000 0.258 330 T C 0.213 174.951 174.700 0.064 0.000 1.031 330 T CA 0.437 62.577 62.100 0.066 0.000 0.925 330 T CB -0.688 68.215 68.868 0.059 0.000 1.036 330 T HN 2.041 nan 8.240 nan 0.000 0.544 331 S N 0.441 116.184 115.700 0.072 0.000 2.709 331 S HA 0.167 4.637 4.470 -0.000 0.000 0.305 331 S C -1.342 173.298 174.600 0.067 0.000 0.974 331 S CA -0.977 57.260 58.200 0.063 0.000 0.837 331 S CB -0.297 62.938 63.200 0.058 0.000 1.032 331 S HN 0.231 nan 8.310 nan 0.000 0.461 332 N N 1.335 120.067 118.700 0.054 0.000 1.801 332 N HA -0.095 4.645 4.740 -0.000 0.000 0.315 332 N C -0.540 175.003 175.510 0.054 0.000 1.326 332 N CA 0.948 54.025 53.050 0.045 0.000 0.840 332 N CB -0.250 38.255 38.487 0.030 0.000 1.126 332 N HN 0.653 nan 8.380 nan 0.000 0.499 333 L N 3.365 124.626 121.223 0.063 0.000 2.319 333 L HA 0.530 4.870 4.340 -0.000 0.000 0.267 333 L C -0.508 176.381 176.870 0.031 0.000 1.011 333 L CA -0.715 54.176 54.840 0.085 0.000 0.818 333 L CB 1.882 44.034 42.059 0.155 0.000 1.316 333 L HN 0.579 nan 8.230 nan 0.000 0.432 334 N N 2.480 121.197 118.700 0.028 0.000 2.752 334 N HA 0.324 5.064 4.740 -0.000 0.000 0.268 334 N C -1.593 173.896 175.510 -0.035 0.000 1.190 334 N CA -0.639 52.354 53.050 -0.095 0.000 0.897 334 N CB 0.601 39.047 38.487 -0.069 0.000 1.515 334 N HN 0.463 nan 8.380 nan 0.000 0.567 335 F N 1.501 121.462 119.950 0.018 0.000 2.509 335 F HA 0.814 5.341 4.527 -0.000 0.000 0.334 335 F C -0.861 174.890 175.800 -0.082 0.000 1.060 335 F CA -1.386 56.618 58.000 0.007 0.000 0.997 335 F CB 0.998 40.038 39.000 0.067 0.000 1.271 335 F HN 0.296 nan 8.300 nan 0.000 0.488 336 L N 2.052 123.359 121.223 0.140 0.000 2.362 336 L HA 0.918 5.257 4.340 -0.000 0.000 0.275 336 L C -1.035 175.779 176.870 -0.092 0.000 0.998 336 L CA -0.619 54.106 54.840 -0.191 0.000 0.820 336 L CB 1.501 43.222 42.059 -0.564 0.000 1.270 336 L HN 0.994 nan 8.230 nan 0.000 0.415 337 A N 4.255 127.002 122.820 -0.122 0.000 2.325 337 A HA 0.761 5.081 4.320 -0.000 0.000 0.333 337 A C -1.328 176.037 177.584 -0.365 0.000 1.155 337 A CA -0.394 51.608 52.037 -0.059 0.000 0.814 337 A CB 0.600 19.767 19.000 0.278 0.000 1.206 337 A HN 0.674 nan 8.150 nan 0.000 0.482 338 F N 1.329 121.187 119.950 -0.153 0.000 2.403 338 F HA 0.496 5.022 4.527 -0.000 0.000 0.355 338 F C 0.998 176.480 175.800 -0.530 0.000 1.119 338 F CA -0.253 57.572 58.000 -0.292 0.000 1.007 338 F CB 2.224 41.094 39.000 -0.216 0.000 1.194 338 F HN 0.675 nan 8.300 nan 0.000 0.443 339 G N 6.111 114.361 108.800 -0.918 0.000 2.475 339 G HA2 0.453 4.412 3.960 -0.000 0.000 0.322 339 G HA3 0.453 4.412 3.960 -0.000 0.000 0.322 339 G C -0.106 174.403 174.900 -0.652 0.000 1.044 339 G CA -0.472 43.867 45.100 -1.270 0.000 1.047 339 G HN 0.427 nan 8.290 nan 0.000 0.436 340 I N 1.674 122.004 120.570 -0.398 0.000 2.696 340 I HA 0.079 4.249 4.170 -0.000 0.000 0.284 340 I C 1.077 177.109 176.117 -0.141 0.000 1.129 340 I CA -0.216 60.896 61.300 -0.313 0.000 1.410 340 I CB 0.523 38.282 38.000 -0.401 0.000 1.399 340 I HN 0.677 nan 8.210 nan 0.000 0.579 341 N N 3.306 121.968 118.700 -0.064 0.000 2.671 341 N HA -0.205 4.535 4.740 -0.000 0.000 0.261 341 N C 0.266 175.815 175.510 0.065 0.000 1.053 341 N CA 0.672 53.731 53.050 0.016 0.000 0.732 341 N CB -0.085 38.412 38.487 0.017 0.000 0.887 341 N HN 0.836 nan 8.380 nan 0.000 0.546 342 A N 1.256 124.139 122.820 0.104 0.000 2.430 342 A HA 0.092 4.412 4.320 -0.000 0.000 0.243 342 A C 0.582 178.272 177.584 0.177 0.000 1.254 342 A CA 0.119 52.290 52.037 0.222 0.000 0.914 342 A CB 0.225 19.505 19.000 0.466 0.000 0.998 342 A HN 0.640 nan 8.150 nan 0.000 0.515 343 E N 1.273 121.541 120.200 0.114 0.000 2.480 343 E HA 0.058 4.408 4.350 -0.000 0.000 0.258 343 E C 0.006 176.652 176.600 0.077 0.000 0.984 343 E CA 0.574 57.025 56.400 0.085 0.000 0.930 343 E CB -0.613 29.124 29.700 0.062 0.000 0.936 343 E HN 0.477 nan 8.360 nan 0.000 0.466 344 N N 2.413 121.152 118.700 0.064 0.000 2.735 344 N HA -0.309 4.431 4.740 -0.000 0.000 0.248 344 N C -0.598 174.948 175.510 0.061 0.000 1.083 344 N CA 0.638 53.719 53.050 0.051 0.000 0.703 344 N CB -1.105 37.408 38.487 0.044 0.000 1.005 344 N HN 0.678 nan 8.380 nan 0.000 0.550 345 N N 0.972 119.719 118.700 0.077 0.000 2.354 345 N HA 0.190 4.929 4.740 -0.000 0.000 0.246 345 N C -0.495 175.041 175.510 0.044 0.000 1.285 345 N CA 0.468 53.573 53.050 0.092 0.000 0.925 345 N CB 0.759 39.340 38.487 0.157 0.000 1.174 345 N HN 0.254 nan 8.380 nan 0.000 0.478 346 Q N 0.513 120.339 119.800 0.043 0.000 2.284 346 Q HA 0.211 4.551 4.340 -0.000 0.000 0.269 346 Q C -1.409 174.576 176.000 -0.025 0.000 1.026 346 Q CA -0.683 55.123 55.803 0.006 0.000 0.831 346 Q CB 2.065 30.807 28.738 0.007 0.000 1.322 346 Q HN 0.618 nan 8.270 nan 0.000 0.419 347 R N 3.246 123.729 120.500 -0.029 0.000 2.246 347 R HA 0.427 4.766 4.340 -0.000 0.000 0.332 347 R C -1.173 175.038 176.300 -0.147 0.000 0.974 347 R CA -0.423 55.637 56.100 -0.067 0.000 0.837 347 R CB 0.632 30.955 30.300 0.038 0.000 1.145 347 R HN 0.510 nan 8.270 nan 0.000 0.467 348 N N 4.722 123.152 118.700 -0.450 0.000 2.421 348 N HA 0.237 4.977 4.740 -0.000 0.000 0.285 348 N C -1.224 174.023 175.510 -0.438 0.000 1.027 348 N CA -0.186 52.594 53.050 -0.450 0.000 0.918 348 N CB 1.217 39.272 38.487 -0.720 0.000 1.152 348 N HN 0.392 nan 8.380 nan 0.000 0.485 349 F N 0.863 120.678 119.950 -0.225 0.000 2.421 349 F HA 0.329 4.856 4.527 -0.000 0.000 0.337 349 F C 1.277 177.015 175.800 -0.103 0.000 1.105 349 F CA -0.767 57.139 58.000 -0.157 0.000 1.049 349 F CB 1.364 40.195 39.000 -0.282 0.000 1.139 349 F HN 0.288 nan 8.300 nan 0.000 0.479 350 L N 3.750 125.025 121.223 0.087 0.000 2.728 350 L HA 0.516 4.855 4.340 -0.000 0.000 0.235 350 L C 0.242 177.139 176.870 0.045 0.000 1.197 350 L CA -0.037 54.851 54.840 0.080 0.000 0.992 350 L CB -0.703 41.416 42.059 0.101 0.000 1.263 350 L HN 0.640 nan 8.230 nan 0.000 0.484 351 A N -0.911 121.936 122.820 0.046 0.000 2.566 351 A HA 0.753 5.072 4.320 -0.000 0.000 0.290 351 A C -0.137 177.377 177.584 -0.116 0.000 1.071 351 A CA -0.090 51.931 52.037 -0.026 0.000 0.658 351 A CB 0.677 19.670 19.000 -0.012 0.000 1.285 351 A HN 0.259 nan 8.150 nan 0.000 0.427 352 G N -0.369 108.333 108.800 -0.163 0.000 2.758 352 G HA2 0.031 3.991 3.960 -0.000 0.000 0.686 352 G HA3 0.031 3.991 3.960 -0.000 0.000 0.686 352 G C 0.386 175.129 174.900 -0.262 0.000 1.389 352 G CA 0.510 45.452 45.100 -0.263 0.000 0.845 352 G HN 1.392 nan 8.290 nan 0.000 0.572 353 E N -0.022 120.017 120.200 -0.269 0.000 2.285 353 E HA 0.007 4.357 4.350 -0.000 0.000 0.194 353 E C 0.962 177.399 176.600 -0.272 0.000 0.997 353 E CA 0.905 57.174 56.400 -0.218 0.000 0.845 353 E CB 0.034 29.636 29.700 -0.164 0.000 0.782 353 E HN 0.389 nan 8.360 nan 0.000 0.491 354 K N 0.955 121.081 120.400 -0.457 0.000 2.185 354 K HA 0.079 4.399 4.320 -0.000 0.000 0.269 354 K C -0.643 175.616 176.600 -0.569 0.000 0.987 354 K CA -0.172 55.810 56.287 -0.509 0.000 0.865 354 K CB 1.241 33.348 32.500 -0.655 0.000 1.090 354 K HN -0.087 nan 8.250 nan 0.000 0.450 355 D N 0.665 120.888 120.400 -0.294 0.000 3.012 355 D HA -0.231 4.409 4.640 -0.000 0.000 0.222 355 D C -0.623 175.615 176.300 -0.103 0.000 1.167 355 D CA 0.736 54.636 54.000 -0.168 0.000 0.854 355 D CB -0.779 39.937 40.800 -0.140 0.000 1.107 355 D HN 0.506 nan 8.370 nan 0.000 0.421 356 N N 0.411 119.033 118.700 -0.129 0.000 2.497 356 N HA 0.123 4.863 4.740 -0.000 0.000 0.268 356 N C 0.908 176.402 175.510 -0.026 0.000 1.171 356 N CA 0.112 53.123 53.050 -0.064 0.000 0.948 356 N CB 1.651 40.086 38.487 -0.088 0.000 1.069 356 N HN 0.025 nan 8.380 nan 0.000 0.460 357 V N 4.226 124.143 119.914 0.006 0.000 2.575 357 V HA -0.068 4.052 4.120 -0.000 0.000 0.242 357 V C 1.780 177.911 176.094 0.061 0.000 1.045 357 V CA 0.924 63.240 62.300 0.028 0.000 1.065 357 V CB -0.002 31.848 31.823 0.044 0.000 0.717 357 V HN 0.559 nan 8.190 nan 0.000 0.467 358 V N 1.660 121.623 119.914 0.082 0.000 2.794 358 V HA -0.198 3.921 4.120 -0.000 0.000 0.260 358 V C 2.367 178.519 176.094 0.096 0.000 1.103 358 V CA 2.342 64.717 62.300 0.123 0.000 1.125 358 V CB -1.088 30.799 31.823 0.107 0.000 0.702 358 V HN 0.647 nan 8.190 nan 0.000 0.494 359 R N -0.374 120.151 120.500 0.042 0.000 2.432 359 R HA 0.099 4.439 4.340 -0.000 0.000 0.260 359 R C 1.310 177.620 176.300 0.017 0.000 0.935 359 R CA 0.041 56.155 56.100 0.022 0.000 1.080 359 R CB 0.283 30.575 30.300 -0.013 0.000 1.155 359 R HN 0.378 nan 8.270 nan 0.000 0.531 360 Q N 0.427 120.242 119.800 0.025 0.000 2.247 360 Q HA 0.250 4.589 4.340 -0.000 0.000 0.211 360 Q C 0.157 176.172 176.000 0.025 0.000 0.861 360 Q CA 0.013 55.826 55.803 0.016 0.000 0.949 360 Q CB 0.959 29.703 28.738 0.010 0.000 1.115 360 Q HN 0.340 nan 8.270 nan 0.000 0.507 361 I N 1.928 122.523 120.570 0.041 0.000 2.575 361 I HA 0.006 4.176 4.170 -0.000 0.000 0.285 361 I C 0.700 176.836 176.117 0.032 0.000 1.085 361 I CA -0.133 61.189 61.300 0.038 0.000 1.403 361 I CB 0.649 38.681 38.000 0.053 0.000 1.409 361 I HN -0.108 nan 8.210 nan 0.000 0.557 362 E N 4.512 124.723 120.200 0.018 0.000 2.415 362 E HA -0.018 4.332 4.350 -0.000 0.000 0.262 362 E C 0.823 177.436 176.600 0.021 0.000 1.038 362 E CA -0.075 56.334 56.400 0.015 0.000 0.921 362 E CB 0.733 30.436 29.700 0.006 0.000 0.950 362 E HN 0.406 nan 8.360 nan 0.000 0.438 363 R N 1.749 122.262 120.500 0.021 0.000 2.105 363 R HA -0.239 4.101 4.340 -0.000 0.000 0.239 363 R C 1.842 178.155 176.300 0.022 0.000 1.135 363 R CA 1.770 57.886 56.100 0.028 0.000 0.967 363 R CB 0.060 30.372 30.300 0.021 0.000 0.861 363 R HN 0.483 nan 8.270 nan 0.000 0.442 364 Q N -1.045 118.760 119.800 0.010 0.000 2.291 364 Q HA -0.081 4.259 4.340 -0.000 0.000 0.206 364 Q C 1.720 177.715 176.000 -0.009 0.000 0.976 364 Q CA 1.174 56.978 55.803 0.002 0.000 0.875 364 Q CB 0.268 29.005 28.738 -0.002 0.000 0.927 364 Q HN 0.200 nan 8.270 nan 0.000 0.450 365 V N 0.261 120.167 119.914 -0.014 0.000 2.672 365 V HA -0.148 3.972 4.120 -0.000 0.000 0.242 365 V C 2.016 178.067 176.094 -0.073 0.000 1.059 365 V CA 1.311 63.584 62.300 -0.045 0.000 1.081 365 V CB -0.485 31.310 31.823 -0.047 0.000 0.752 365 V HN 0.449 nan 8.190 nan 0.000 0.472 366 Q N 0.858 120.650 119.800 -0.013 0.000 2.500 366 Q HA -0.160 4.180 4.340 -0.000 0.000 0.213 366 Q C 1.766 177.847 176.000 0.135 0.000 0.974 366 Q CA 1.741 57.577 55.803 0.055 0.000 0.918 366 Q CB -0.163 28.711 28.738 0.227 0.000 0.980 366 Q HN 0.769 nan 8.270 nan 0.000 0.505 367 E N -0.175 120.059 120.200 0.057 0.000 2.364 367 E HA -0.040 4.310 4.350 -0.000 0.000 0.196 367 E C 1.474 178.090 176.600 0.026 0.000 0.990 367 E CA -0.023 56.417 56.400 0.066 0.000 0.886 367 E CB 0.310 30.034 29.700 0.040 0.000 0.866 367 E HN 0.320 nan 8.360 nan 0.000 0.493 368 L N 0.525 121.732 121.223 -0.027 0.000 2.145 368 L HA 0.236 4.575 4.340 -0.000 0.000 0.201 368 L C 2.176 178.980 176.870 -0.110 0.000 1.075 368 L CA 1.772 56.580 54.840 -0.054 0.000 0.773 368 L CB -0.602 41.421 42.059 -0.060 0.000 0.936 368 L HN 0.156 nan 8.230 nan 0.000 0.451 369 A N -1.688 120.992 122.820 -0.234 0.000 2.066 369 A HA 0.009 4.329 4.320 -0.000 0.000 0.218 369 A C 0.639 177.930 177.584 -0.488 0.000 1.157 369 A CA 0.466 52.245 52.037 -0.429 0.000 0.670 369 A CB -0.549 18.045 19.000 -0.676 0.000 0.804 369 A HN 0.281 nan 8.150 nan 0.000 0.453 370 F N -0.311 119.635 119.950 -0.005 0.000 2.467 370 F HA 0.359 4.886 4.527 -0.000 0.000 0.336 370 F C -1.688 174.108 175.800 -0.007 0.000 1.123 370 F CA -2.451 55.545 58.000 -0.006 0.000 0.964 370 F CB 1.788 40.784 39.000 -0.006 0.000 1.136 370 F HN -0.047 nan 8.300 nan 0.000 0.447 371 P HA 0.033 nan 4.420 nan 0.000 0.311 371 P C -0.019 177.329 177.300 0.080 0.000 1.543 371 P CA 0.463 63.623 63.100 0.100 0.000 0.766 371 P CB -0.203 31.542 31.700 0.076 0.000 1.711 372 G N -0.973 107.888 108.800 0.101 0.000 2.690 372 G HA2 0.347 4.307 3.960 -0.000 0.000 0.293 372 G HA3 0.347 4.307 3.960 -0.000 0.000 0.293 372 G C -1.079 173.858 174.900 0.062 0.000 1.399 372 G CA -0.475 44.662 45.100 0.061 0.000 0.890 372 G HN 0.028 nan 8.290 nan 0.000 0.485 373 S N -0.132 115.590 115.700 0.036 0.000 2.558 373 S HA 0.300 4.770 4.470 -0.000 0.000 0.291 373 S C 1.730 176.354 174.600 0.040 0.000 1.306 373 S CA 0.529 58.748 58.200 0.031 0.000 1.056 373 S CB 0.674 63.884 63.200 0.017 0.000 0.836 373 S HN 1.745 nan 8.310 nan 0.000 0.504 374 A N 3.628 126.472 122.820 0.041 0.000 2.253 374 A HA 0.009 4.328 4.320 -0.000 0.000 0.203 374 A C 1.753 179.354 177.584 0.029 0.000 1.272 374 A CA 0.977 53.042 52.037 0.047 0.000 0.847 374 A CB -0.531 18.492 19.000 0.038 0.000 0.772 374 A HN 0.940 nan 8.150 nan 0.000 0.494 375 Q N -1.609 118.202 119.800 0.019 0.000 2.404 375 Q HA -0.025 4.314 4.340 -0.000 0.000 0.262 375 Q C 0.568 176.567 176.000 -0.002 0.000 0.846 375 Q CA 0.188 55.995 55.803 0.007 0.000 0.978 375 Q CB 0.454 29.195 28.738 0.004 0.000 1.156 375 Q HN 0.558 nan 8.270 nan 0.000 0.548 376 D N 0.218 120.618 120.400 0.001 0.000 2.144 376 D HA -0.108 4.532 4.640 -0.000 0.000 0.200 376 D C 1.857 178.139 176.300 -0.031 0.000 0.978 376 D CA 0.822 54.814 54.000 -0.013 0.000 0.833 376 D CB 0.189 40.985 40.800 -0.007 0.000 0.961 376 D HN 0.058 nan 8.370 nan 0.000 0.470 377 V N 1.138 121.040 119.914 -0.021 0.000 2.229 377 V HA -0.191 3.929 4.120 -0.000 0.000 0.243 377 V C 2.480 178.545 176.094 -0.049 0.000 1.042 377 V CA 1.498 63.766 62.300 -0.054 0.000 1.000 377 V CB -0.433 31.398 31.823 0.013 0.000 0.637 377 V HN 0.160 nan 8.190 nan 0.000 0.446 378 E N -0.018 120.171 120.200 -0.018 0.000 2.136 378 E HA -0.322 4.028 4.350 -0.000 0.000 0.202 378 E C 2.412 178.991 176.600 -0.034 0.000 1.019 378 E CA 1.769 58.157 56.400 -0.021 0.000 0.819 378 E CB -0.168 29.527 29.700 -0.009 0.000 0.739 378 E HN 0.369 nan 8.360 nan 0.000 0.458 379 R N 0.310 120.790 120.500 -0.033 0.000 2.280 379 R HA -0.039 4.301 4.340 -0.000 0.000 0.207 379 R C 2.234 178.505 176.300 -0.048 0.000 1.043 379 R CA 0.213 56.291 56.100 -0.035 0.000 1.006 379 R CB 0.084 30.367 30.300 -0.028 0.000 0.885 379 R HN 0.245 nan 8.270 nan 0.000 0.467 380 L N 0.083 121.269 121.223 -0.063 0.000 2.185 380 L HA 0.024 4.364 4.340 -0.000 0.000 0.198 380 L C 1.805 178.626 176.870 -0.081 0.000 1.079 380 L CA 0.633 55.426 54.840 -0.079 0.000 0.780 380 L CB -0.229 41.763 42.059 -0.112 0.000 0.955 380 L HN 0.229 nan 8.230 nan 0.000 0.462 381 L N 0.407 121.577 121.223 -0.089 0.000 2.447 381 L HA -0.194 4.145 4.340 -0.000 0.000 0.225 381 L C 1.695 178.522 176.870 -0.072 0.000 1.148 381 L CA 0.860 55.650 54.840 -0.083 0.000 0.808 381 L CB -0.585 41.430 42.059 -0.073 0.000 0.928 381 L HN 0.221 nan 8.230 nan 0.000 0.448 382 K N 0.084 120.447 120.400 -0.062 0.000 2.374 382 K HA 0.081 4.400 4.320 -0.000 0.000 0.202 382 K C 1.578 178.145 176.600 -0.054 0.000 1.040 382 K CA 0.270 56.523 56.287 -0.057 0.000 1.085 382 K CB 0.290 32.762 32.500 -0.045 0.000 0.873 382 K HN 0.047 nan 8.250 nan 0.000 0.539 383 K N -0.242 120.125 120.400 -0.056 0.000 2.116 383 K HA -0.038 4.282 4.320 -0.000 0.000 0.203 383 K C 0.338 176.906 176.600 -0.054 0.000 1.052 383 K CA 0.515 56.772 56.287 -0.050 0.000 0.952 383 K CB 0.193 32.663 32.500 -0.049 0.000 0.729 383 K HN -0.017 nan 8.250 nan 0.000 0.446 384 Q N 1.821 121.581 119.800 -0.067 0.000 2.369 384 Q HA 0.024 4.364 4.340 -0.000 0.000 0.247 384 Q C 0.244 176.194 176.000 -0.083 0.000 1.083 384 Q CA 0.165 55.923 55.803 -0.076 0.000 0.905 384 Q CB 0.556 29.240 28.738 -0.090 0.000 1.305 384 Q HN 0.079 nan 8.270 nan 0.000 0.465 385 R N 1.909 122.370 120.500 -0.065 0.000 2.246 385 R HA 0.109 4.449 4.340 -0.000 0.000 0.199 385 R C 0.061 176.319 176.300 -0.071 0.000 0.984 385 R CA -0.040 56.022 56.100 -0.063 0.000 1.015 385 R CB 0.266 30.544 30.300 -0.036 0.000 0.930 385 R HN 0.414 nan 8.270 nan 0.000 0.475 386 E N 1.795 121.957 120.200 -0.064 0.000 2.366 386 E HA 0.182 4.532 4.350 -0.000 0.000 0.266 386 E C -0.538 175.969 176.600 -0.154 0.000 1.051 386 E CA -0.058 56.312 56.400 -0.051 0.000 0.884 386 E CB 1.217 30.905 29.700 -0.020 0.000 1.006 386 E HN -0.019 nan 8.360 nan 0.000 0.417 387 S N 1.906 117.492 115.700 -0.189 0.000 2.689 387 S HA 0.362 4.832 4.470 -0.000 0.000 0.306 387 S C 0.029 174.336 174.600 -0.487 0.000 1.104 387 S CA -0.550 57.346 58.200 -0.507 0.000 0.973 387 S CB 0.607 63.374 63.200 -0.722 0.000 1.121 387 S HN 0.659 nan 8.310 nan 0.000 0.523 388 Y N -0.974 118.871 120.300 -0.758 0.000 2.729 388 Y HA -0.351 4.199 4.550 -0.000 0.000 0.496 388 Y C 0.219 175.656 175.900 -0.773 0.000 0.909 388 Y CA 1.958 59.388 58.100 -1.116 0.000 3.293 388 Y CB -1.283 36.473 38.460 -1.174 0.000 0.796 388 Y HN 0.550 nan 8.280 nan 0.000 0.564 389 F N -0.393 119.588 119.950 0.051 0.000 2.449 389 F HA 0.587 5.114 4.527 -0.000 0.000 0.342 389 F C 0.242 176.026 175.800 -0.028 0.000 1.127 389 F CA -0.944 57.106 58.000 0.085 0.000 0.975 389 F CB 1.701 40.821 39.000 0.200 0.000 1.146 389 F HN -0.037 nan 8.300 nan 0.000 0.444 390 V N 0.997 120.915 119.914 0.007 0.000 3.204 390 V HA 0.651 4.771 4.120 -0.000 0.000 0.316 390 V C -1.390 174.390 176.094 -0.522 0.000 1.160 390 V CA -0.588 61.559 62.300 -0.256 0.000 1.044 390 V CB 2.211 33.939 31.823 -0.159 0.000 1.136 390 V HN 0.644 nan 8.190 nan 0.000 0.455 391 D N 1.923 121.930 120.400 -0.654 0.000 2.454 391 D HA 0.674 5.314 4.640 -0.000 0.000 0.225 391 D C 0.323 176.484 176.300 -0.233 0.000 1.081 391 D CA 0.414 54.055 54.000 -0.598 0.000 0.864 391 D CB 1.004 41.384 40.800 -0.700 0.000 1.040 391 D HN 1.026 nan 8.370 nan 0.000 0.517 392 A N 0.000 122.743 122.820 -0.129 0.000 2.254 392 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 392 A CA 0.000 52.004 52.037 -0.055 0.000 0.836 392 A CB 0.000 18.993 19.000 -0.012 0.000 0.831 392 A HN 0.000 nan 8.150 nan 0.000 0.486