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 2ovl_1_C DATA FIRST_RESID 3 DATA SEQUENCE LIERVRTDLY RIPLPTRLTD STHGAXXDFE LITVRIEDSD GATGLGYTYT DATA SEQUENCE VNHGGAAVAT XVDKDLRGCL LGADAEQIEK IWQSXWWRLH YAGRGGHATS DATA SEQUENCE AISAVDIALW DLKGIRARTP LWKLFGGYDP VVPVYAGGID LELPVADLKT DATA SEQUENCE QADRFLAGGF RAIKXKVGRP DLKEDVDRVS ALREHLGDSF PLXVDANXKW DATA SEQUENCE TVDGAIRAAR ALAPFDLHWI EEPTIPDDLV GNARIVRESG HTIAGGENLH DATA SEQUENCE TLYDFHNAVR AGSLTLPEPD VSNIGGYTTF RKVAALAEAN NXLLTSHGVH DATA SEQUENCE DLTVHALASV PHRTYXEAHX XXLHAYXAEP XAVTDGCVSA PDRPGHGVVL DATA SEQUENCE DFERLGRLAV 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.868 176.870 -0.003 0.000 1.165 3 L CA 0.000 54.837 54.840 -0.004 0.000 0.813 3 L CB 0.000 42.058 42.059 -0.002 0.000 0.961 4 I N 1.382 121.953 120.570 0.001 0.000 2.371 4 I HA 0.161 4.331 4.170 0.000 0.000 0.290 4 I C 0.717 176.837 176.117 0.004 0.000 1.028 4 I CA 0.259 61.561 61.300 0.003 0.000 1.345 4 I CB 1.365 39.370 38.000 0.008 0.000 1.407 4 I HN 0.742 nan 8.210 nan 0.000 0.501 5 E N 4.644 124.846 120.200 0.003 0.000 2.399 5 E HA 0.186 4.536 4.350 0.000 0.000 0.205 5 E C 0.450 177.050 176.600 0.002 0.000 0.906 5 E CA 0.040 56.441 56.400 0.002 0.000 0.998 5 E CB 0.923 30.623 29.700 -0.001 0.000 1.002 5 E HN 0.444 nan 8.360 nan 0.000 0.501 6 R N 0.696 121.198 120.500 0.002 0.000 2.621 6 R HA 0.447 4.787 4.340 0.000 0.000 0.284 6 R C -1.859 174.445 176.300 0.006 0.000 0.998 6 R CA -0.413 55.688 56.100 0.001 0.000 0.895 6 R CB 2.064 32.361 30.300 -0.005 0.000 1.195 6 R HN -0.155 nan 8.270 nan 0.000 0.450 7 V N 4.760 124.678 119.914 0.008 0.000 2.447 7 V HA 0.488 4.608 4.120 0.000 0.000 0.292 7 V C -0.589 175.512 176.094 0.012 0.000 1.021 7 V CA -0.760 61.550 62.300 0.017 0.000 0.850 7 V CB 1.735 33.572 31.823 0.023 0.000 1.005 7 V HN 0.703 nan 8.190 nan 0.000 0.426 8 R N 2.546 123.053 120.500 0.011 0.000 2.310 8 R HA 0.659 4.999 4.340 0.000 0.000 0.324 8 R C -0.661 175.658 176.300 0.032 0.000 0.955 8 R CA -0.464 55.637 56.100 0.002 0.000 0.830 8 R CB 2.014 32.291 30.300 -0.038 0.000 1.154 8 R HN 0.634 nan 8.270 nan 0.000 0.458 9 T N 2.376 116.949 114.554 0.031 0.000 2.794 9 T HA 0.329 4.679 4.350 0.000 0.000 0.280 9 T C -0.604 174.114 174.700 0.029 0.000 0.987 9 T CA -0.662 61.470 62.100 0.054 0.000 0.993 9 T CB 1.244 70.137 68.868 0.042 0.000 0.939 9 T HN 0.385 nan 8.240 nan 0.000 0.449 10 D N 1.930 122.367 120.400 0.061 0.000 2.671 10 D HA 0.466 5.106 4.640 0.000 0.000 0.232 10 D C -1.195 175.021 176.300 -0.139 0.000 1.114 10 D CA -0.571 53.383 54.000 -0.077 0.000 0.858 10 D CB 2.969 43.759 40.800 -0.016 0.000 1.544 10 D HN 0.268 nan 8.370 nan 0.000 0.471 11 L N 2.309 123.311 121.223 -0.369 0.000 2.349 11 L HA 0.456 4.796 4.340 0.000 0.000 0.278 11 L C -1.878 174.722 176.870 -0.451 0.000 0.996 11 L CA -0.353 54.345 54.840 -0.237 0.000 0.825 11 L CB 0.943 42.937 42.059 -0.108 0.000 1.243 11 L HN 0.270 nan 8.230 nan 0.000 0.412 12 Y N 3.289 123.592 120.300 0.005 0.000 2.536 12 Y HA 0.653 5.203 4.550 -0.000 0.000 0.347 12 Y C -0.081 175.767 175.900 -0.086 0.000 1.000 12 Y CA -0.902 57.163 58.100 -0.057 0.000 1.051 12 Y CB 1.824 40.212 38.460 -0.120 0.000 1.259 12 Y HN 0.380 nan 8.280 nan 0.000 0.468 13 R N 2.347 122.863 120.500 0.027 0.000 2.310 13 R HA 0.462 4.802 4.340 0.000 0.000 0.316 13 R C -1.420 174.752 176.300 -0.214 0.000 1.004 13 R CA -0.523 55.524 56.100 -0.088 0.000 0.900 13 R CB 0.479 30.739 30.300 -0.067 0.000 1.152 13 R HN 0.481 nan 8.270 nan 0.000 0.513 14 I N 6.007 126.296 120.570 -0.468 0.000 2.337 14 I HA 0.232 4.402 4.170 0.000 0.000 0.291 14 I C -1.866 173.904 176.117 -0.579 0.000 1.046 14 I CA -3.094 57.824 61.300 -0.636 0.000 1.324 14 I CB 0.628 37.978 38.000 -1.083 0.000 1.409 14 I HN 0.308 nan 8.210 nan 0.000 0.494 15 P HA 0.294 nan 4.420 nan 0.000 0.277 15 P C -0.861 176.369 177.300 -0.116 0.000 1.240 15 P CA -0.451 62.553 63.100 -0.160 0.000 0.798 15 P CB 1.323 32.978 31.700 -0.075 0.000 0.979 16 L N 4.565 125.757 121.223 -0.051 0.000 2.289 16 L HA 0.298 4.638 4.340 0.000 0.000 0.285 16 L C -0.479 176.402 176.870 0.018 0.000 1.049 16 L CA -1.885 52.965 54.840 0.018 0.000 0.804 16 L CB 1.126 43.226 42.059 0.069 0.000 1.195 16 L HN 0.288 nan 8.230 nan 0.000 0.428 17 P HA -0.100 nan 4.420 nan 0.000 0.220 17 P C 0.287 177.594 177.300 0.012 0.000 1.144 17 P CA 1.146 64.254 63.100 0.013 0.000 0.800 17 P CB 0.221 31.930 31.700 0.015 0.000 0.772 18 T N -1.067 113.500 114.554 0.022 0.000 2.754 18 T HA 0.362 4.712 4.350 0.000 0.000 0.296 18 T C -0.501 174.216 174.700 0.028 0.000 1.205 18 T CA -0.825 61.286 62.100 0.018 0.000 1.009 18 T CB 1.661 70.537 68.868 0.013 0.000 1.368 18 T HN -0.248 nan 8.240 nan 0.000 0.509 19 R N 1.741 122.255 120.500 0.023 0.000 2.210 19 R HA 0.456 4.796 4.340 0.000 0.000 0.338 19 R C -0.703 175.622 176.300 0.041 0.000 1.062 19 R CA -0.281 55.838 56.100 0.030 0.000 0.902 19 R CB -0.366 29.947 30.300 0.020 0.000 1.050 19 R HN 0.471 nan 8.270 nan 0.000 0.461 20 L N 2.358 123.617 121.223 0.060 0.000 2.343 20 L HA 0.558 4.898 4.340 0.000 0.000 0.275 20 L C 0.737 177.649 176.870 0.069 0.000 1.056 20 L CA -0.599 54.284 54.840 0.073 0.000 0.804 20 L CB 1.782 43.903 42.059 0.104 0.000 1.203 20 L HN 0.634 nan 8.230 nan 0.000 0.440 21 T N -1.857 112.735 114.554 0.063 0.000 2.868 21 T HA 0.700 5.050 4.350 0.000 0.000 0.306 21 T C -1.422 173.309 174.700 0.051 0.000 1.224 21 T CA -0.879 61.255 62.100 0.057 0.000 1.012 21 T CB 2.659 71.552 68.868 0.042 0.000 1.221 21 T HN 0.694 nan 8.240 nan 0.000 0.499 22 D N -0.531 119.898 120.400 0.049 0.000 2.615 22 D HA 0.371 5.011 4.640 0.000 0.000 0.267 22 D C 1.348 177.656 176.300 0.014 0.000 1.236 22 D CA -0.059 53.957 54.000 0.026 0.000 0.839 22 D CB 1.069 41.888 40.800 0.032 0.000 1.380 22 D HN 0.623 nan 8.370 nan 0.000 0.433 23 S N 0.263 115.945 115.700 -0.030 0.000 2.368 23 S HA -0.140 4.330 4.470 0.000 0.000 0.226 23 S C 1.051 175.641 174.600 -0.017 0.000 1.044 23 S CA 1.700 59.871 58.200 -0.048 0.000 1.062 23 S CB -1.417 61.699 63.200 -0.140 0.000 0.931 23 S HN 0.967 nan 8.310 nan 0.000 0.440 24 T N -1.195 113.351 114.554 -0.014 0.000 2.770 24 T HA 0.473 4.823 4.350 0.000 0.000 0.297 24 T C -0.381 174.386 174.700 0.113 0.000 0.997 24 T CA -0.519 61.581 62.100 0.001 0.000 0.949 24 T CB -0.010 68.821 68.868 -0.063 0.000 0.941 24 T HN 0.546 nan 8.240 nan 0.000 0.457 25 H N 1.486 120.569 119.070 0.021 0.000 2.702 25 H HA -0.175 4.381 4.556 0.000 0.000 0.328 25 H C 1.339 176.702 175.328 0.059 0.000 1.111 25 H CA -0.072 56.003 56.048 0.045 0.000 1.109 25 H CB -0.877 28.918 29.762 0.056 0.000 1.606 25 H HN 0.998 nan 8.280 nan 0.000 0.399 26 G N 0.490 109.375 108.800 0.141 0.000 2.777 26 G HA2 0.318 4.278 3.960 0.000 0.000 0.211 26 G HA3 0.318 4.278 3.960 0.000 0.000 0.211 26 G C 1.045 175.993 174.900 0.079 0.000 1.149 26 G CA 0.446 45.605 45.100 0.098 0.000 0.785 26 G HN 0.667 nan 8.290 nan 0.000 0.536 31 F N -1.823 118.144 119.950 0.029 0.000 2.613 31 F HA 0.754 5.281 4.527 0.000 0.000 0.314 31 F C -0.740 175.100 175.800 0.068 0.000 1.075 31 F CA -1.177 56.864 58.000 0.068 0.000 0.945 31 F CB 1.568 40.627 39.000 0.098 0.000 1.310 31 F HN 0.234 nan 8.300 nan 0.000 0.467 32 E N 2.323 122.760 120.200 0.395 0.000 2.130 32 E HA 0.406 4.756 4.350 0.000 0.000 0.284 32 E C -1.338 175.507 176.600 0.409 0.000 1.018 32 E CA -0.792 55.775 56.400 0.279 0.000 0.817 32 E CB 1.854 31.663 29.700 0.182 0.000 1.078 32 E HN 0.571 nan 8.360 nan 0.000 0.396 33 L N 4.588 126.025 121.223 0.357 0.000 2.289 33 L HA 0.399 4.739 4.340 0.000 0.000 0.285 33 L C -1.319 175.745 176.870 0.322 0.000 1.049 33 L CA -0.438 54.624 54.840 0.370 0.000 0.804 33 L CB 0.745 42.966 42.059 0.270 0.000 1.195 33 L HN 0.396 nan 8.230 nan 0.000 0.428 34 I N 4.309 125.063 120.570 0.306 0.000 2.382 34 I HA 0.437 4.607 4.170 0.000 0.000 0.286 34 I C 0.173 176.485 176.117 0.324 0.000 1.002 34 I CA -0.140 61.318 61.300 0.264 0.000 1.135 34 I CB 1.724 39.840 38.000 0.192 0.000 1.288 34 I HN 0.717 nan 8.210 nan 0.000 0.448 35 T N 3.340 118.113 114.554 0.366 0.000 2.925 35 T HA 0.879 5.229 4.350 0.000 0.000 0.285 35 T C -0.435 174.460 174.700 0.326 0.000 1.021 35 T CA -0.750 61.599 62.100 0.416 0.000 1.042 35 T CB 1.723 70.920 68.868 0.549 0.000 1.037 35 T HN 0.190 nan 8.240 nan 0.000 0.481 36 V N 2.439 122.539 119.914 0.310 0.000 2.623 36 V HA 0.560 4.680 4.120 0.000 0.000 0.304 36 V C -0.290 175.925 176.094 0.202 0.000 1.054 36 V CA -0.975 61.451 62.300 0.209 0.000 0.882 36 V CB 1.755 33.681 31.823 0.173 0.000 1.002 36 V HN 0.896 nan 8.190 nan 0.000 0.424 37 R N 4.132 124.707 120.500 0.125 0.000 2.409 37 R HA 0.698 5.038 4.340 0.000 0.000 0.313 37 R C -1.511 174.822 176.300 0.055 0.000 0.953 37 R CA -0.657 55.496 56.100 0.087 0.000 0.849 37 R CB 1.936 32.232 30.300 -0.007 0.000 1.171 37 R HN 0.539 nan 8.270 nan 0.000 0.458 38 I N 1.835 122.445 120.570 0.065 0.000 2.378 38 I HA 0.225 4.395 4.170 0.000 0.000 0.291 38 I C -0.039 176.095 176.117 0.028 0.000 0.992 38 I CA -0.327 60.999 61.300 0.043 0.000 1.154 38 I CB 1.758 39.789 38.000 0.051 0.000 1.315 38 I HN 0.494 nan 8.210 nan 0.000 0.448 39 E N 5.019 125.227 120.200 0.014 0.000 2.187 39 E HA 0.395 4.745 4.350 0.000 0.000 0.268 39 E C -1.327 175.275 176.600 0.003 0.000 0.896 39 E CA -0.717 55.687 56.400 0.006 0.000 0.766 39 E CB 1.456 31.156 29.700 -0.000 0.000 1.142 39 E HN 0.670 nan 8.360 nan 0.000 0.408 40 D N 1.387 121.786 120.400 -0.000 0.000 2.529 40 D HA 0.054 4.694 4.640 0.000 0.000 0.273 40 D C 0.850 177.148 176.300 -0.004 0.000 1.197 40 D CA -0.368 53.630 54.000 -0.004 0.000 1.070 40 D CB 0.742 41.537 40.800 -0.008 0.000 1.134 40 D HN 0.289 nan 8.370 nan 0.000 0.590 41 S N -1.556 114.141 115.700 -0.005 0.000 2.537 41 S HA -0.117 4.353 4.470 0.000 0.000 0.240 41 S C 0.386 174.983 174.600 -0.005 0.000 0.981 41 S CA 0.492 58.690 58.200 -0.005 0.000 0.948 41 S CB -0.358 62.840 63.200 -0.005 0.000 0.759 41 S HN 0.467 nan 8.310 nan 0.000 0.531 42 D N 0.577 120.973 120.400 -0.007 0.000 2.402 42 D HA 0.306 4.946 4.640 0.000 0.000 0.216 42 D C 1.433 177.730 176.300 -0.006 0.000 1.128 42 D CA 0.593 54.589 54.000 -0.007 0.000 0.833 42 D CB 0.409 41.204 40.800 -0.009 0.000 0.971 42 D HN 0.530 nan 8.370 nan 0.000 0.503 43 G N 0.947 109.745 108.800 -0.005 0.000 2.199 43 G HA2 -0.253 3.707 3.960 0.000 0.000 0.254 43 G HA3 -0.253 3.707 3.960 0.000 0.000 0.254 43 G C 0.639 175.538 174.900 -0.002 0.000 0.982 43 G CA 0.124 45.222 45.100 -0.003 0.000 0.632 43 G HN 0.596 nan 8.290 nan 0.000 0.529 44 A N 0.239 123.057 122.820 -0.004 0.000 2.401 44 A HA 0.682 5.002 4.320 0.000 0.000 0.259 44 A C 0.458 178.044 177.584 0.002 0.000 1.103 44 A CA 1.202 53.236 52.037 -0.003 0.000 0.789 44 A CB 0.531 19.524 19.000 -0.011 0.000 1.035 44 A HN 0.751 nan 8.150 nan 0.000 0.491 45 T N 1.667 116.227 114.554 0.009 0.000 2.824 45 T HA 0.607 4.957 4.350 0.000 0.000 0.282 45 T C 0.285 175.006 174.700 0.034 0.000 0.993 45 T CA 0.081 62.194 62.100 0.021 0.000 0.967 45 T CB 1.672 70.553 68.868 0.022 0.000 0.960 45 T HN 0.995 nan 8.240 nan 0.000 0.441 46 G N 1.979 110.809 108.800 0.049 0.000 2.356 46 G HA2 0.605 4.565 3.960 0.000 0.000 0.322 46 G HA3 0.605 4.565 3.960 0.000 0.000 0.322 46 G C -1.110 173.880 174.900 0.150 0.000 1.125 46 G CA -0.499 44.643 45.100 0.069 0.000 0.885 46 G HN 0.611 nan 8.290 nan 0.000 0.467 47 L N 2.284 123.645 121.223 0.229 0.000 2.309 47 L HA 0.881 5.221 4.340 0.000 0.000 0.282 47 L C 0.314 177.465 176.870 0.467 0.000 1.036 47 L CA -0.353 54.718 54.840 0.386 0.000 0.806 47 L CB 1.603 43.964 42.059 0.504 0.000 1.220 47 L HN 0.650 nan 8.230 nan 0.000 0.429 48 G N 3.575 112.606 108.800 0.385 0.000 2.659 48 G HA2 0.652 4.612 3.960 0.000 0.000 0.296 48 G HA3 0.652 4.612 3.960 0.000 0.000 0.296 48 G C -2.101 172.998 174.900 0.331 0.000 1.369 48 G CA -0.344 44.915 45.100 0.266 0.000 0.937 48 G HN 0.847 nan 8.290 nan 0.000 0.485 49 Y N -1.892 118.497 120.300 0.149 0.000 2.677 49 Y HA 0.848 5.398 4.550 0.000 0.000 0.334 49 Y C -0.531 175.444 175.900 0.125 0.000 1.196 49 Y CA -1.067 57.121 58.100 0.146 0.000 1.059 49 Y CB 1.465 40.016 38.460 0.151 0.000 1.315 49 Y HN 0.811 nan 8.280 nan 0.000 0.455 50 T N 0.522 115.297 114.554 0.368 0.000 2.754 50 T HA 0.768 5.118 4.350 0.000 0.000 0.296 50 T C -2.137 172.762 174.700 0.331 0.000 1.205 50 T CA -0.448 61.796 62.100 0.239 0.000 1.009 50 T CB 1.420 70.322 68.868 0.057 0.000 1.368 50 T HN 1.194 nan 8.240 nan 0.000 0.509 51 Y N -1.201 119.180 120.300 0.136 0.000 2.638 51 Y HA 0.761 5.311 4.550 0.000 0.000 0.335 51 Y C -0.653 175.316 175.900 0.116 0.000 1.155 51 Y CA -0.912 57.268 58.100 0.132 0.000 1.046 51 Y CB 0.999 39.472 38.460 0.021 0.000 1.303 51 Y HN 0.801 nan 8.280 nan 0.000 0.460 52 T N -1.239 113.467 114.554 0.254 0.000 2.901 52 T HA 0.701 5.051 4.350 0.000 0.000 0.293 52 T C -1.503 173.399 174.700 0.337 0.000 1.084 52 T CA -0.987 61.225 62.100 0.188 0.000 1.008 52 T CB 1.551 70.528 68.868 0.181 0.000 1.170 52 T HN 0.723 nan 8.240 nan 0.000 0.509 53 V N 2.942 123.028 119.914 0.287 0.000 2.304 53 V HA 0.373 4.493 4.120 0.000 0.000 0.269 53 V C 0.847 177.096 176.094 0.259 0.000 1.036 53 V CA -0.196 62.284 62.300 0.300 0.000 0.840 53 V CB -0.909 31.081 31.823 0.278 0.000 1.036 53 V HN 1.123 nan 8.190 nan 0.000 0.466 54 N N 2.044 120.849 118.700 0.175 0.000 2.631 54 N HA -0.216 4.524 4.740 0.000 0.000 0.218 54 N C 0.059 175.366 175.510 -0.338 0.000 0.972 54 N CA 1.907 54.934 53.050 -0.038 0.000 1.918 54 N CB -0.598 37.935 38.487 0.077 0.000 0.895 54 N HN 0.805 nan 8.380 nan 0.000 0.540 55 H N -2.725 116.423 119.070 0.131 0.000 2.960 55 H HA 0.563 5.119 4.556 0.000 0.000 0.338 55 H C 1.027 176.442 175.328 0.145 0.000 1.261 55 H CA 0.139 56.255 56.048 0.113 0.000 1.136 55 H CB 1.467 31.288 29.762 0.099 0.000 1.875 55 H HN 0.232 nan 8.280 nan 0.000 0.550 56 G N -0.733 108.205 108.800 0.230 0.000 2.205 56 G HA2 -0.316 3.644 3.960 0.000 0.000 0.261 56 G HA3 -0.316 3.644 3.960 0.000 0.000 0.261 56 G C 1.415 176.393 174.900 0.130 0.000 0.980 56 G CA 0.894 46.076 45.100 0.136 0.000 0.632 56 G HN 1.037 nan 8.290 nan 0.000 0.533 57 G N 0.874 109.750 108.800 0.127 0.000 2.459 57 G HA2 0.141 4.101 3.960 0.000 0.000 0.217 57 G HA3 0.141 4.101 3.960 0.000 0.000 0.217 57 G C 2.052 176.992 174.900 0.066 0.000 1.183 57 G CA 2.910 48.075 45.100 0.110 0.000 0.776 57 G HN 1.637 nan 8.290 nan 0.000 0.552 58 A N 1.113 123.954 122.820 0.035 0.000 1.908 58 A HA 0.213 4.533 4.320 0.000 0.000 0.218 58 A C 2.831 180.417 177.584 0.003 0.000 1.181 58 A CA 2.416 54.459 52.037 0.011 0.000 0.627 58 A CB -0.829 18.171 19.000 -0.000 0.000 0.818 58 A HN 0.859 nan 8.150 nan 0.000 0.445 59 A N -0.467 122.346 122.820 -0.012 0.000 1.865 59 A HA -0.048 4.272 4.320 0.000 0.000 0.217 59 A C 2.236 179.818 177.584 -0.004 0.000 1.191 59 A CA 1.937 53.949 52.037 -0.041 0.000 0.623 59 A CB -1.127 17.789 19.000 -0.140 0.000 0.826 59 A HN 0.455 nan 8.150 nan 0.000 0.444 60 V N -0.022 119.915 119.914 0.040 0.000 2.332 60 V HA -0.294 3.826 4.120 0.000 0.000 0.248 60 V C 3.053 179.176 176.094 0.049 0.000 1.055 60 V CA 2.122 64.462 62.300 0.066 0.000 1.038 60 V CB -1.365 30.519 31.823 0.102 0.000 0.651 60 V HN 0.639 nan 8.190 nan 0.000 0.450 61 A N -0.823 122.025 122.820 0.046 0.000 1.902 61 A HA -0.121 4.199 4.320 0.000 0.000 0.217 61 A C 1.698 179.293 177.584 0.019 0.000 1.181 61 A CA 1.834 53.893 52.037 0.037 0.000 0.623 61 A CB -0.746 18.267 19.000 0.022 0.000 0.818 61 A HN 0.525 nan 8.150 nan 0.000 0.443 65 D N 0.612 121.022 120.400 0.018 0.000 2.117 65 D HA -0.132 4.508 4.640 0.000 0.000 0.197 65 D C 1.892 178.196 176.300 0.006 0.000 0.987 65 D CA 1.479 55.486 54.000 0.012 0.000 0.829 65 D CB 0.250 41.054 40.800 0.007 0.000 0.961 65 D HN 0.269 nan 8.370 nan 0.000 0.460 66 K N -0.071 120.331 120.400 0.003 0.000 2.308 66 K HA 0.089 4.409 4.320 0.000 0.000 0.197 66 K C 1.113 177.713 176.600 -0.000 0.000 1.049 66 K CA 0.558 56.845 56.287 -0.001 0.000 0.991 66 K CB 0.264 32.761 32.500 -0.005 0.000 0.836 66 K HN 0.260 nan 8.250 nan 0.000 0.500 67 D N 0.517 120.918 120.400 0.001 0.000 2.566 67 D HA 0.083 4.723 4.640 0.000 0.000 0.253 67 D C 2.029 178.332 176.300 0.005 0.000 0.992 67 D CA 0.423 54.424 54.000 0.001 0.000 0.940 67 D CB 0.206 41.004 40.800 -0.003 0.000 1.095 67 D HN -0.003 nan 8.370 nan 0.000 0.480 68 L N 1.089 122.315 121.223 0.005 0.000 2.217 68 L HA 0.043 4.383 4.340 0.000 0.000 0.211 68 L C 2.624 179.503 176.870 0.015 0.000 1.107 68 L CA 0.370 55.214 54.840 0.008 0.000 0.783 68 L CB -0.333 41.727 42.059 0.002 0.000 0.919 68 L HN -0.049 nan 8.230 nan 0.000 0.442 69 R N 1.222 121.731 120.500 0.014 0.000 2.134 69 R HA -0.208 4.132 4.340 0.000 0.000 0.248 69 R C 2.198 178.507 176.300 0.015 0.000 1.143 69 R CA 1.994 58.103 56.100 0.015 0.000 0.957 69 R CB -0.710 29.596 30.300 0.011 0.000 0.867 69 R HN 0.360 nan 8.270 nan 0.000 0.441 70 G N -0.243 108.566 108.800 0.014 0.000 2.479 70 G HA2 -0.257 3.703 3.960 0.000 0.000 0.220 70 G HA3 -0.257 3.703 3.960 0.000 0.000 0.220 70 G C 1.346 176.259 174.900 0.022 0.000 1.115 70 G CA 0.945 46.055 45.100 0.015 0.000 0.757 70 G HN 0.492 nan 8.290 nan 0.000 0.560 71 C N -0.229 119.086 119.300 0.026 0.000 2.514 71 C HA 0.365 4.825 4.460 0.000 0.000 0.271 71 C C 2.554 177.564 174.990 0.032 0.000 1.399 71 C CA -0.050 58.989 59.018 0.035 0.000 1.765 71 C CB -0.789 26.975 27.740 0.041 0.000 1.893 71 C HN 0.406 nan 8.230 nan 0.000 0.531 72 L N -0.286 120.952 121.223 0.026 0.000 2.265 72 L HA 0.201 4.541 4.340 0.000 0.000 0.195 72 L C 0.739 177.621 176.870 0.018 0.000 1.083 72 L CA 0.316 55.171 54.840 0.024 0.000 0.798 72 L CB -0.620 41.454 42.059 0.026 0.000 0.989 72 L HN 0.114 nan 8.230 nan 0.000 0.472 73 L N 1.974 123.207 121.223 0.016 0.000 2.660 73 L HA 0.002 4.342 4.340 0.000 0.000 0.272 73 L C 1.171 178.047 176.870 0.011 0.000 1.194 73 L CA 0.881 55.728 54.840 0.011 0.000 0.945 73 L CB -0.339 41.725 42.059 0.009 0.000 1.212 73 L HN 0.573 nan 8.230 nan 0.000 0.490 74 G N 2.269 111.074 108.800 0.008 0.000 2.175 74 G HA2 -0.206 3.754 3.960 0.000 0.000 0.244 74 G HA3 -0.206 3.754 3.960 0.000 0.000 0.244 74 G C 0.237 175.142 174.900 0.009 0.000 0.982 74 G CA -0.046 45.059 45.100 0.007 0.000 0.641 74 G HN 0.936 nan 8.290 nan 0.000 0.527 75 A N -0.201 122.626 122.820 0.011 0.000 2.295 75 A HA 0.627 4.947 4.320 0.000 0.000 0.318 75 A C -0.040 177.548 177.584 0.006 0.000 1.134 75 A CA 0.112 52.157 52.037 0.013 0.000 0.827 75 A CB 0.854 19.866 19.000 0.020 0.000 1.136 75 A HN 0.308 nan 8.150 nan 0.000 0.493 76 D N 1.844 122.246 120.400 0.003 0.000 2.338 76 D HA 0.349 4.989 4.640 0.000 0.000 0.255 76 D C 1.162 177.453 176.300 -0.016 0.000 1.237 76 D CA 0.563 54.559 54.000 -0.007 0.000 0.883 76 D CB 1.194 41.990 40.800 -0.007 0.000 1.087 76 D HN 0.491 nan 8.370 nan 0.000 0.485 77 A N 4.634 127.441 122.820 -0.022 0.000 2.178 77 A HA -0.130 4.191 4.320 0.000 0.000 0.218 77 A C 1.699 179.238 177.584 -0.075 0.000 1.157 77 A CA 0.838 52.852 52.037 -0.038 0.000 0.689 77 A CB -0.117 18.865 19.000 -0.031 0.000 0.787 77 A HN 0.540 nan 8.150 nan 0.000 0.465 78 E N 0.042 120.201 120.200 -0.068 0.000 2.435 78 E HA -0.050 4.300 4.350 0.000 0.000 0.195 78 E C 0.395 176.932 176.600 -0.105 0.000 1.029 78 E CA 0.446 56.789 56.400 -0.094 0.000 0.865 78 E CB -0.032 29.631 29.700 -0.062 0.000 0.833 78 E HN 0.756 nan 8.360 nan 0.000 0.510 79 Q N 0.815 120.574 119.800 -0.068 0.000 3.091 79 Q HA 0.155 4.495 4.340 0.000 0.000 0.301 79 Q C 0.721 176.695 176.000 -0.043 0.000 1.337 79 Q CA -0.368 55.409 55.803 -0.044 0.000 1.083 79 Q CB 0.321 29.057 28.738 -0.003 0.000 1.477 79 Q HN 0.054 nan 8.270 nan 0.000 0.537 80 I N 0.581 121.073 120.570 -0.131 0.000 2.208 80 I HA -0.302 3.868 4.170 0.000 0.000 0.245 80 I C 2.314 178.470 176.117 0.066 0.000 1.097 80 I CA 1.549 62.773 61.300 -0.126 0.000 1.363 80 I CB -0.203 37.513 38.000 -0.472 0.000 1.051 80 I HN 0.416 nan 8.210 nan 0.000 0.413 81 E N 0.922 121.161 120.200 0.064 0.000 2.077 81 E HA -0.248 4.102 4.350 0.000 0.000 0.193 81 E C 2.221 178.940 176.600 0.198 0.000 0.989 81 E CA 1.486 57.971 56.400 0.141 0.000 0.800 81 E CB -0.228 29.520 29.700 0.079 0.000 0.746 81 E HN 0.399 nan 8.360 nan 0.000 0.452 82 K N -0.046 120.437 120.400 0.137 0.000 2.097 82 K HA -0.100 4.220 4.320 0.000 0.000 0.205 82 K C 1.834 178.543 176.600 0.182 0.000 1.050 82 K CA 1.290 57.667 56.287 0.149 0.000 0.938 82 K CB -0.078 32.478 32.500 0.093 0.000 0.718 82 K HN 0.141 nan 8.250 nan 0.000 0.442 83 I N 0.114 120.779 120.570 0.158 0.000 2.315 83 I HA -0.229 3.941 4.170 0.000 0.000 0.248 83 I C 2.126 178.366 176.117 0.206 0.000 1.117 83 I CA 1.008 62.395 61.300 0.146 0.000 1.404 83 I CB -1.309 36.748 38.000 0.095 0.000 1.071 83 I HN 0.397 nan 8.210 nan 0.000 0.419 84 W N 2.265 123.628 121.300 0.104 0.000 2.333 84 W HA -0.246 4.414 4.660 0.000 0.000 0.316 84 W C 2.763 179.398 176.519 0.194 0.000 1.215 84 W CA 1.519 58.945 57.345 0.136 0.000 1.278 84 W CB -0.062 29.464 29.460 0.110 0.000 1.154 84 W HN 0.107 nan 8.180 nan 0.000 0.486 85 Q N 0.412 120.583 119.800 0.618 0.000 2.084 85 Q HA -0.113 4.227 4.340 0.000 0.000 0.202 85 Q C 1.672 177.978 176.000 0.510 0.000 0.978 85 Q CA 1.516 57.684 55.803 0.610 0.000 0.844 85 Q CB -1.571 27.478 28.738 0.519 0.000 0.898 85 Q HN 0.372 nan 8.270 nan 0.000 0.426 89 W N 2.506 123.879 121.300 0.122 0.000 2.518 89 W HA 0.088 4.748 4.660 0.000 0.000 0.273 89 W C 2.546 179.067 176.519 0.003 0.000 1.247 89 W CA 1.626 58.984 57.345 0.021 0.000 1.288 89 W CB -0.484 29.032 29.460 0.093 0.000 1.107 89 W HN -0.169 nan 8.180 nan 0.000 0.586 90 R N 0.693 121.308 120.500 0.192 0.000 2.120 90 R HA -0.109 4.231 4.340 0.000 0.000 0.234 90 R C 1.275 177.609 176.300 0.057 0.000 1.123 90 R CA 1.301 57.469 56.100 0.114 0.000 0.975 90 R CB -0.435 29.908 30.300 0.071 0.000 0.866 90 R HN 0.227 nan 8.270 nan 0.000 0.446 91 L N 0.040 121.248 121.223 -0.025 0.000 2.910 91 L HA 0.113 4.453 4.340 0.000 0.000 0.252 91 L C 1.611 178.384 176.870 -0.162 0.000 1.195 91 L CA -0.329 54.468 54.840 -0.072 0.000 1.003 91 L CB 0.082 42.076 42.059 -0.108 0.000 1.328 91 L HN 0.315 nan 8.230 nan 0.000 0.540 92 H N 0.311 119.220 119.070 -0.269 0.000 2.387 92 H HA -0.166 4.390 4.556 0.000 0.000 0.299 92 H C 0.165 175.391 175.328 -0.169 0.000 1.090 92 H CA 0.852 56.648 56.048 -0.421 0.000 1.332 92 H CB 0.196 29.711 29.762 -0.411 0.000 1.386 92 H HN 0.244 nan 8.280 nan 0.000 0.516 93 Y N 0.750 121.063 120.300 0.022 0.000 2.677 93 Y HA 0.185 4.735 4.550 0.000 0.000 0.335 93 Y C 1.094 176.952 175.900 -0.070 0.000 1.162 93 Y CA 0.921 59.031 58.100 0.016 0.000 1.483 93 Y CB -0.039 38.447 38.460 0.042 0.000 1.209 93 Y HN 0.412 nan 8.280 nan 0.000 0.528 94 A N 3.107 125.765 122.820 -0.270 0.000 3.413 94 A HA -0.287 4.033 4.320 0.000 0.000 0.268 94 A C 1.315 178.810 177.584 -0.148 0.000 1.128 94 A CA 1.604 53.547 52.037 -0.157 0.000 1.062 94 A CB -2.210 16.810 19.000 0.033 0.000 1.121 94 A HN 1.130 nan 8.150 nan 0.000 0.895 95 G N -2.074 106.586 108.800 -0.233 0.000 2.992 95 G HA2 0.435 4.395 3.960 0.000 0.000 0.201 95 G HA3 0.435 4.395 3.960 0.000 0.000 0.201 95 G C 0.538 175.193 174.900 -0.408 0.000 2.057 95 G CA 0.499 45.434 45.100 -0.277 0.000 0.800 95 G HN 1.424 nan 8.290 nan 0.000 0.700 96 R N 0.212 120.280 120.500 -0.720 0.000 3.264 96 R HA -0.061 4.279 4.340 0.000 0.000 0.251 96 R C 0.319 176.508 176.300 -0.186 0.000 0.971 96 R CA 0.768 56.404 56.100 -0.774 0.000 0.658 96 R CB -1.632 28.184 30.300 -0.807 0.000 1.095 96 R HN 2.114 nan 8.270 nan 0.000 0.443 97 G N -1.749 107.016 108.800 -0.058 0.000 2.331 97 G HA2 0.407 4.367 3.960 0.000 0.000 0.402 97 G HA3 0.407 4.367 3.960 0.000 0.000 0.402 97 G C 0.292 175.219 174.900 0.045 0.000 1.275 97 G CA 0.011 45.186 45.100 0.126 0.000 1.003 97 G HN 1.366 nan 8.290 nan 0.000 0.500 98 G N -1.463 107.382 108.800 0.074 0.000 2.642 98 G HA2 0.031 3.991 3.960 0.000 0.000 0.231 98 G HA3 0.031 3.991 3.960 0.000 0.000 0.231 98 G C 0.613 175.429 174.900 -0.140 0.000 1.338 98 G CA 1.043 46.135 45.100 -0.013 0.000 0.883 98 G HN 2.057 nan 8.290 nan 0.000 0.570 99 H N 0.078 119.080 119.070 -0.112 0.000 2.426 99 H HA 0.091 4.647 4.556 0.000 0.000 0.298 99 H C 2.993 178.268 175.328 -0.088 0.000 1.107 99 H CA 3.133 59.115 56.048 -0.110 0.000 1.298 99 H CB -0.487 29.239 29.762 -0.060 0.000 1.377 99 H HN 0.916 nan 8.280 nan 0.000 0.519 100 A N 0.342 123.185 122.820 0.038 0.000 1.948 100 A HA -0.262 4.058 4.320 0.000 0.000 0.220 100 A C 2.550 180.121 177.584 -0.022 0.000 1.177 100 A CA 2.336 54.364 52.037 -0.014 0.000 0.636 100 A CB -1.221 17.737 19.000 -0.070 0.000 0.815 100 A HN 0.643 nan 8.150 nan 0.000 0.449 101 T N -3.291 111.259 114.554 -0.007 0.000 2.833 101 T HA -0.097 4.253 4.350 0.000 0.000 0.269 101 T C 1.945 176.650 174.700 0.008 0.000 1.054 101 T CA 1.930 64.059 62.100 0.049 0.000 1.135 101 T CB -0.492 68.455 68.868 0.133 0.000 0.869 101 T HN 0.279 nan 8.240 nan 0.000 0.466 102 S N 1.430 117.093 115.700 -0.060 0.000 2.387 102 S HA 0.250 4.720 4.470 0.000 0.000 0.226 102 S C 2.620 177.220 174.600 -0.000 0.000 1.026 102 S CA 0.766 58.933 58.200 -0.055 0.000 0.972 102 S CB -0.738 62.393 63.200 -0.114 0.000 0.814 102 S HN 0.778 nan 8.310 nan 0.000 0.477 103 A N 1.576 124.401 122.820 0.007 0.000 1.902 103 A HA -0.046 4.274 4.320 0.000 0.000 0.217 103 A C 2.036 179.625 177.584 0.009 0.000 1.181 103 A CA 1.160 53.209 52.037 0.021 0.000 0.623 103 A CB -0.695 18.313 19.000 0.013 0.000 0.818 103 A HN 0.481 nan 8.150 nan 0.000 0.443 104 I N -0.236 120.318 120.570 -0.026 0.000 2.226 104 I HA -0.225 3.945 4.170 0.000 0.000 0.245 104 I C 2.675 178.806 176.117 0.022 0.000 1.100 104 I CA 1.391 62.644 61.300 -0.077 0.000 1.374 104 I CB -0.322 37.541 38.000 -0.230 0.000 1.057 104 I HN 0.251 nan 8.210 nan 0.000 0.413 105 S N 0.956 116.698 115.700 0.069 0.000 2.359 105 S HA -0.233 4.237 4.470 0.000 0.000 0.224 105 S C 2.283 176.933 174.600 0.082 0.000 1.035 105 S CA 1.491 59.755 58.200 0.107 0.000 1.018 105 S CB -0.474 62.766 63.200 0.066 0.000 0.876 105 S HN 0.561 nan 8.310 nan 0.000 0.448 106 A N 1.265 124.126 122.820 0.069 0.000 1.883 106 A HA -0.094 4.226 4.320 0.000 0.000 0.217 106 A C 2.389 180.047 177.584 0.124 0.000 1.186 106 A CA 1.856 53.948 52.037 0.092 0.000 0.624 106 A CB -1.083 17.991 19.000 0.122 0.000 0.822 106 A HN 0.345 nan 8.150 nan 0.000 0.444 107 V N 0.410 120.390 119.914 0.110 0.000 2.295 107 V HA -0.291 3.829 4.120 0.000 0.000 0.246 107 V C 2.337 178.530 176.094 0.164 0.000 1.049 107 V CA 2.568 64.938 62.300 0.115 0.000 1.024 107 V CB -0.962 30.902 31.823 0.069 0.000 0.648 107 V HN 0.747 nan 8.190 nan 0.000 0.447 108 D N -0.152 120.372 120.400 0.206 0.000 2.123 108 D HA -0.192 4.448 4.640 0.000 0.000 0.196 108 D C 1.969 178.540 176.300 0.452 0.000 0.992 108 D CA 1.381 55.592 54.000 0.352 0.000 0.833 108 D CB -0.072 41.021 40.800 0.488 0.000 0.954 108 D HN 0.271 nan 8.370 nan 0.000 0.455 109 I N 0.853 121.617 120.570 0.324 0.000 2.226 109 I HA -0.185 3.985 4.170 0.000 0.000 0.245 109 I C 2.497 178.871 176.117 0.429 0.000 1.100 109 I CA 1.152 62.663 61.300 0.352 0.000 1.374 109 I CB -1.609 36.415 38.000 0.040 0.000 1.057 109 I HN 0.081 nan 8.210 nan 0.000 0.413 110 A N 1.069 124.066 122.820 0.294 0.000 1.877 110 A HA -0.147 4.173 4.320 0.000 0.000 0.216 110 A C 2.419 180.120 177.584 0.196 0.000 1.186 110 A CA 1.212 53.398 52.037 0.248 0.000 0.620 110 A CB -0.837 18.277 19.000 0.190 0.000 0.822 110 A HN 0.381 nan 8.150 nan 0.000 0.443 111 L N -2.604 118.716 121.223 0.163 0.000 2.012 111 L HA -0.246 4.094 4.340 0.000 0.000 0.210 111 L C 2.648 179.525 176.870 0.012 0.000 1.073 111 L CA 1.584 56.447 54.840 0.038 0.000 0.748 111 L CB -0.567 41.469 42.059 -0.039 0.000 0.891 111 L HN 0.613 nan 8.230 nan 0.000 0.431 112 W N 0.550 121.965 121.300 0.193 0.000 2.358 112 W HA -0.228 4.432 4.660 0.000 0.000 0.303 112 W C 2.453 178.977 176.519 0.009 0.000 1.208 112 W CA 1.332 58.767 57.345 0.150 0.000 1.274 112 W CB -0.299 29.358 29.460 0.329 0.000 1.138 112 W HN 0.236 nan 8.180 nan 0.000 0.515 113 D N 0.260 120.826 120.400 0.276 0.000 2.104 113 D HA -0.229 4.411 4.640 0.000 0.000 0.194 113 D C 2.078 178.350 176.300 -0.047 0.000 0.994 113 D CA 1.496 55.496 54.000 -0.000 0.000 0.830 113 D CB -0.463 40.280 40.800 -0.094 0.000 0.959 113 D HN 0.115 nan 8.370 nan 0.000 0.452 114 L N 0.076 121.303 121.223 0.007 0.000 2.046 114 L HA -0.170 4.170 4.340 0.000 0.000 0.208 114 L C 2.431 179.278 176.870 -0.038 0.000 1.077 114 L CA 1.493 56.322 54.840 -0.018 0.000 0.747 114 L CB -0.344 41.713 42.059 -0.004 0.000 0.896 114 L HN 0.058 nan 8.230 nan 0.000 0.432 115 K N -0.496 119.879 120.400 -0.041 0.000 2.097 115 K HA -0.153 4.167 4.320 0.000 0.000 0.206 115 K C 1.820 178.392 176.600 -0.047 0.000 1.049 115 K CA 1.418 57.670 56.287 -0.059 0.000 0.933 115 K CB -0.279 32.156 32.500 -0.109 0.000 0.717 115 K HN 0.455 nan 8.250 nan 0.000 0.442 116 G N 0.957 109.725 108.800 -0.053 0.000 2.421 116 G HA2 -0.132 3.828 3.960 0.000 0.000 0.217 116 G HA3 -0.132 3.828 3.960 0.000 0.000 0.217 116 G C 1.448 176.282 174.900 -0.110 0.000 1.143 116 G CA 0.447 45.477 45.100 -0.117 0.000 0.784 116 G HN 0.231 nan 8.290 nan 0.000 0.541 117 I N 0.101 120.617 120.570 -0.091 0.000 2.233 117 I HA -0.076 4.094 4.170 0.000 0.000 0.243 117 I C 2.815 178.898 176.117 -0.056 0.000 1.093 117 I CA 0.701 61.957 61.300 -0.073 0.000 1.380 117 I CB -0.150 37.812 38.000 -0.062 0.000 1.067 117 I HN 0.052 nan 8.210 nan 0.000 0.413 118 R N 0.833 121.303 120.500 -0.050 0.000 2.285 118 R HA -0.018 4.322 4.340 0.000 0.000 0.213 118 R C 1.730 178.003 176.300 -0.044 0.000 1.068 118 R CA 1.053 57.128 56.100 -0.041 0.000 1.004 118 R CB -0.170 30.107 30.300 -0.038 0.000 0.873 118 R HN 0.342 nan 8.270 nan 0.000 0.467 119 A N 0.444 123.230 122.820 -0.056 0.000 2.390 119 A HA 0.128 4.448 4.320 0.000 0.000 0.232 119 A C 0.306 177.849 177.584 -0.069 0.000 1.233 119 A CA -0.367 51.635 52.037 -0.059 0.000 0.907 119 A CB 0.223 19.184 19.000 -0.065 0.000 0.967 119 A HN 0.215 nan 8.150 nan 0.000 0.512 120 R N -0.346 120.112 120.500 -0.069 0.000 3.333 120 R HA -0.139 4.201 4.340 0.000 0.000 0.256 120 R C -0.253 175.995 176.300 -0.088 0.000 1.010 120 R CA 1.019 57.079 56.100 -0.067 0.000 0.680 120 R CB -2.622 27.649 30.300 -0.049 0.000 1.102 120 R HN 0.451 nan 8.270 nan 0.000 0.440 121 T N -0.484 113.996 114.554 -0.122 0.000 2.923 121 T HA 0.479 4.829 4.350 0.000 0.000 0.311 121 T C -2.731 171.834 174.700 -0.225 0.000 1.183 121 T CA -1.823 60.174 62.100 -0.171 0.000 1.020 121 T CB 1.912 70.662 68.868 -0.197 0.000 1.165 121 T HN -0.061 nan 8.240 nan 0.000 0.482 122 P HA 0.219 nan 4.420 nan 0.000 0.272 122 P C 1.170 178.184 177.300 -0.477 0.000 1.223 122 P CA -0.350 62.597 63.100 -0.256 0.000 0.784 122 P CB 0.836 32.532 31.700 -0.008 0.000 0.923 123 L N 1.481 122.294 121.223 -0.683 0.000 2.079 123 L HA -0.144 4.196 4.340 0.000 0.000 0.210 123 L C 2.609 179.026 176.870 -0.755 0.000 1.081 123 L CA 1.556 55.807 54.840 -0.982 0.000 0.752 123 L CB -0.945 40.353 42.059 -1.269 0.000 0.896 123 L HN 0.597 nan 8.230 nan 0.000 0.433 124 W N 0.942 122.131 121.300 -0.186 0.000 2.392 124 W HA -0.159 4.501 4.660 0.000 0.000 0.279 124 W C 1.725 178.244 176.519 0.000 0.000 1.225 124 W CA 0.732 58.109 57.345 0.053 0.000 1.233 124 W CB -0.742 28.834 29.460 0.193 0.000 1.122 124 W HN 0.139 nan 8.180 nan 0.000 0.561 125 K N 0.499 120.382 120.400 -0.862 0.000 2.067 125 K HA -0.096 4.224 4.320 0.000 0.000 0.203 125 K C 2.200 178.566 176.600 -0.390 0.000 1.048 125 K CA 1.052 56.855 56.287 -0.807 0.000 0.954 125 K CB -0.626 31.302 32.500 -0.953 0.000 0.737 125 K HN -0.015 nan 8.250 nan 0.000 0.444 126 L N 0.877 121.849 121.223 -0.417 0.000 2.043 126 L HA -0.158 4.182 4.340 0.000 0.000 0.212 126 L C 1.727 178.529 176.870 -0.113 0.000 1.075 126 L CA 1.793 56.463 54.840 -0.283 0.000 0.752 126 L CB -0.439 41.389 42.059 -0.386 0.000 0.891 126 L HN 0.033 nan 8.230 nan 0.000 0.432 127 F N -0.330 119.524 119.950 -0.160 0.000 2.502 127 F HA 0.257 4.784 4.527 0.000 0.000 0.298 127 F C 2.093 177.857 175.800 -0.060 0.000 1.111 127 F CA 0.520 58.428 58.000 -0.153 0.000 1.445 127 F CB -0.524 38.354 39.000 -0.203 0.000 1.081 127 F HN 0.303 nan 8.300 nan 0.000 0.558 128 G N -1.648 107.227 108.800 0.126 0.000 4.077 128 G HA2 0.241 4.201 3.960 0.000 0.000 0.199 128 G HA3 0.241 4.201 3.960 0.000 0.000 0.199 128 G C 0.564 175.521 174.900 0.094 0.000 1.302 128 G CA 0.036 45.196 45.100 0.101 0.000 0.918 128 G HN 0.816 nan 8.290 nan 0.000 0.369 129 G N -0.620 108.297 108.800 0.194 0.000 3.405 129 G HA2 0.175 4.135 3.960 0.000 0.000 0.676 129 G HA3 0.175 4.135 3.960 0.000 0.000 0.676 129 G C -0.254 174.888 174.900 0.403 0.000 1.039 129 G CA 0.464 45.747 45.100 0.305 0.000 0.855 129 G HN 1.659 nan 8.290 nan 0.000 0.443 130 Y N 1.857 122.379 120.300 0.370 0.000 2.740 130 Y HA 0.527 5.077 4.550 0.000 0.000 0.257 130 Y C 0.509 176.513 175.900 0.173 0.000 1.064 130 Y CA 1.014 59.243 58.100 0.216 0.000 1.351 130 Y CB 1.166 39.715 38.460 0.149 0.000 1.439 130 Y HN 0.622 nan 8.280 nan 0.000 0.488 131 D N 0.057 120.473 120.400 0.027 0.000 2.614 131 D HA 0.172 4.812 4.640 0.000 0.000 0.203 131 D C -2.489 173.589 176.300 -0.370 0.000 1.312 131 D CA -1.360 52.503 54.000 -0.229 0.000 0.889 131 D CB 1.981 42.612 40.800 -0.280 0.000 1.615 131 D HN 0.078 nan 8.370 nan 0.000 0.567 132 P HA -0.054 nan 4.420 nan 0.000 0.225 132 P C 0.555 177.567 177.300 -0.480 0.000 1.148 132 P CA 0.267 62.763 63.100 -1.007 0.000 0.779 132 P CB 0.442 31.367 31.700 -1.291 0.000 0.780 133 V N 2.117 121.850 119.914 -0.302 0.000 2.372 133 V HA 0.093 4.213 4.120 0.000 0.000 0.261 133 V C 0.479 176.508 176.094 -0.108 0.000 1.055 133 V CA -0.284 61.912 62.300 -0.174 0.000 0.930 133 V CB 1.033 32.781 31.823 -0.125 0.000 1.031 133 V HN -0.193 nan 8.190 nan 0.000 0.479 134 V N 8.598 128.459 119.914 -0.088 0.000 2.398 134 V HA 0.400 4.520 4.120 0.000 0.000 0.286 134 V C -1.913 174.186 176.094 0.008 0.000 1.026 134 V CA -1.874 60.409 62.300 -0.030 0.000 0.868 134 V CB 1.976 33.786 31.823 -0.021 0.000 0.982 134 V HN 0.676 nan 8.190 nan 0.000 0.443 135 P HA 0.304 nan 4.420 nan 0.000 0.271 135 P C -0.738 176.677 177.300 0.192 0.000 1.218 135 P CA 0.108 63.248 63.100 0.067 0.000 0.780 135 P CB 1.645 33.295 31.700 -0.082 0.000 0.901 136 V N 0.400 120.484 119.914 0.284 0.000 3.158 136 V HA 0.824 4.944 4.120 0.000 0.000 0.311 136 V C -1.186 175.139 176.094 0.385 0.000 1.181 136 V CA -1.156 61.326 62.300 0.303 0.000 1.054 136 V CB 1.803 33.754 31.823 0.213 0.000 1.085 136 V HN 0.686 nan 8.190 nan 0.000 0.446 137 Y N -0.440 119.913 120.300 0.088 0.000 2.544 137 Y HA 0.921 5.471 4.550 0.000 0.000 0.342 137 Y C -0.386 175.133 175.900 -0.635 0.000 1.062 137 Y CA -1.026 56.925 58.100 -0.248 0.000 1.023 137 Y CB 1.276 39.513 38.460 -0.371 0.000 1.308 137 Y HN 1.127 nan 8.280 nan 0.000 0.457 138 A N 1.925 124.067 122.820 -1.130 0.000 2.347 138 A HA 0.588 4.908 4.320 0.000 0.000 0.287 138 A C 0.484 177.568 177.584 -0.832 0.000 1.199 138 A CA -0.079 50.982 52.037 -1.626 0.000 0.851 138 A CB -0.565 16.792 19.000 -2.739 0.000 1.118 138 A HN 1.395 nan 8.150 nan 0.000 0.525 139 G N 2.672 111.095 108.800 -0.627 0.000 2.857 139 G HA2 0.478 4.438 3.960 0.000 0.000 0.326 139 G HA3 0.478 4.438 3.960 0.000 0.000 0.326 139 G C 0.422 175.219 174.900 -0.171 0.000 0.950 139 G CA 0.256 45.188 45.100 -0.279 0.000 1.400 139 G HN 1.053 nan 8.290 nan 0.000 0.473 140 G N 0.680 109.442 108.800 -0.064 0.000 2.467 140 G HA2 0.436 4.396 3.960 0.000 0.000 0.257 140 G HA3 0.436 4.396 3.960 0.000 0.000 0.257 140 G C -0.347 174.599 174.900 0.077 0.000 1.227 140 G CA -0.454 44.716 45.100 0.117 0.000 0.835 140 G HN 0.439 nan 8.290 nan 0.000 0.556 141 I N 1.803 122.432 120.570 0.098 0.000 2.557 141 I HA 0.226 4.396 4.170 0.000 0.000 0.277 141 I C -0.542 175.617 176.117 0.070 0.000 1.106 141 I CA -0.678 60.670 61.300 0.079 0.000 1.180 141 I CB 1.444 39.507 38.000 0.104 0.000 1.392 141 I HN 0.514 nan 8.210 nan 0.000 0.506 142 D N 2.485 122.918 120.400 0.054 0.000 2.720 142 D HA 0.070 4.710 4.640 0.000 0.000 0.285 142 D C 1.383 177.695 176.300 0.021 0.000 1.359 142 D CA -0.390 53.632 54.000 0.037 0.000 0.818 142 D CB 0.207 41.030 40.800 0.039 0.000 1.108 142 D HN 0.185 nan 8.370 nan 0.000 0.474 143 L N 0.807 122.043 121.223 0.021 0.000 2.012 143 L HA -0.072 4.268 4.340 0.000 0.000 0.210 143 L C 1.601 178.478 176.870 0.012 0.000 1.073 143 L CA 2.035 56.883 54.840 0.012 0.000 0.748 143 L CB -0.283 41.781 42.059 0.008 0.000 0.891 143 L HN 0.088 nan 8.230 nan 0.000 0.431 144 E N -0.931 119.278 120.200 0.015 0.000 2.478 144 E HA 0.006 4.356 4.350 0.000 0.000 0.194 144 E C 0.260 176.862 176.600 0.003 0.000 1.045 144 E CA -0.430 55.977 56.400 0.012 0.000 0.868 144 E CB 0.130 29.840 29.700 0.016 0.000 0.885 144 E HN 0.203 nan 8.360 nan 0.000 0.505 145 L N 2.104 123.327 121.223 -0.000 0.000 2.490 145 L HA 0.099 4.439 4.340 0.000 0.000 0.274 145 L C -2.330 174.527 176.870 -0.023 0.000 1.201 145 L CA -1.514 53.319 54.840 -0.013 0.000 0.869 145 L CB 0.290 42.339 42.059 -0.017 0.000 1.123 145 L HN -0.206 nan 8.230 nan 0.000 0.484 146 P HA 0.061 nan 4.420 nan 0.000 0.271 146 P C 0.880 178.148 177.300 -0.054 0.000 1.216 146 P CA -0.407 62.671 63.100 -0.036 0.000 0.776 146 P CB 0.720 32.400 31.700 -0.034 0.000 0.881 147 V N 2.712 122.593 119.914 -0.055 0.000 2.278 147 V HA -0.355 3.765 4.120 0.000 0.000 0.251 147 V C 2.296 178.325 176.094 -0.108 0.000 1.062 147 V CA 2.756 65.009 62.300 -0.078 0.000 1.038 147 V CB -1.743 30.038 31.823 -0.070 0.000 0.646 147 V HN 0.700 nan 8.190 nan 0.000 0.447 148 A N -0.326 122.438 122.820 -0.093 0.000 1.902 148 A HA -0.250 4.070 4.320 0.000 0.000 0.217 148 A C 2.015 179.526 177.584 -0.123 0.000 1.181 148 A CA 1.978 53.950 52.037 -0.108 0.000 0.623 148 A CB -0.576 18.379 19.000 -0.075 0.000 0.818 148 A HN 0.586 nan 8.150 nan 0.000 0.443 149 D N -0.688 119.653 120.400 -0.098 0.000 2.312 149 D HA -0.059 4.581 4.640 0.000 0.000 0.211 149 D C 1.705 177.931 176.300 -0.124 0.000 0.964 149 D CA 0.695 54.635 54.000 -0.100 0.000 0.877 149 D CB -0.002 40.754 40.800 -0.073 0.000 0.924 149 D HN 0.363 nan 8.370 nan 0.000 0.515 150 L N 1.394 122.541 121.223 -0.125 0.000 2.095 150 L HA -0.064 4.276 4.340 0.000 0.000 0.204 150 L C 1.950 178.710 176.870 -0.183 0.000 1.080 150 L CA 1.624 56.390 54.840 -0.124 0.000 0.759 150 L CB -0.209 41.791 42.059 -0.097 0.000 0.914 150 L HN -0.227 nan 8.230 nan 0.000 0.439 151 K N -1.314 118.921 120.400 -0.275 0.000 2.097 151 K HA -0.098 4.222 4.320 0.000 0.000 0.205 151 K C 1.860 178.278 176.600 -0.303 0.000 1.050 151 K CA 1.681 57.669 56.287 -0.500 0.000 0.938 151 K CB -0.310 31.712 32.500 -0.798 0.000 0.718 151 K HN 0.361 nan 8.250 nan 0.000 0.442 152 T N 1.396 115.822 114.554 -0.213 0.000 2.708 152 T HA -0.206 4.144 4.350 0.000 0.000 0.266 152 T C 1.904 176.491 174.700 -0.188 0.000 1.037 152 T CA 1.265 63.276 62.100 -0.149 0.000 1.146 152 T CB -0.128 68.665 68.868 -0.124 0.000 0.865 152 T HN 0.323 nan 8.240 nan 0.000 0.435 153 Q N 0.595 120.247 119.800 -0.247 0.000 2.124 153 Q HA -0.112 4.228 4.340 0.000 0.000 0.202 153 Q C 2.466 178.111 176.000 -0.592 0.000 0.977 153 Q CA 1.446 56.983 55.803 -0.444 0.000 0.850 153 Q CB -0.290 28.215 28.738 -0.388 0.000 0.901 153 Q HN 0.545 nan 8.270 nan 0.000 0.429 154 A N 1.108 123.775 122.820 -0.254 0.000 1.933 154 A HA -0.217 4.103 4.320 0.000 0.000 0.218 154 A C 1.663 179.251 177.584 0.007 0.000 1.175 154 A CA 1.770 53.794 52.037 -0.023 0.000 0.628 154 A CB -0.528 18.495 19.000 0.039 0.000 0.814 154 A HN 0.474 nan 8.150 nan 0.000 0.444 155 D N -0.520 119.868 120.400 -0.019 0.000 2.144 155 D HA -0.116 4.524 4.640 0.000 0.000 0.200 155 D C 2.168 178.466 176.300 -0.004 0.000 0.978 155 D CA 0.967 54.978 54.000 0.019 0.000 0.833 155 D CB -0.324 40.490 40.800 0.023 0.000 0.961 155 D HN 0.451 nan 8.370 nan 0.000 0.470 156 R N -0.118 120.317 120.500 -0.109 0.000 2.081 156 R HA -0.107 4.233 4.340 0.000 0.000 0.235 156 R C 2.365 178.719 176.300 0.090 0.000 1.131 156 R CA 0.839 56.887 56.100 -0.087 0.000 0.960 156 R CB -0.339 29.820 30.300 -0.236 0.000 0.856 156 R HN 0.166 nan 8.270 nan 0.000 0.436 157 F N 1.107 121.136 119.950 0.132 0.000 2.102 157 F HA -0.153 4.374 4.527 0.000 0.000 0.298 157 F C 2.276 178.258 175.800 0.304 0.000 1.105 157 F CA 0.977 59.139 58.000 0.270 0.000 1.239 157 F CB -0.889 38.198 39.000 0.144 0.000 0.991 157 F HN -0.045 nan 8.300 nan 0.000 0.474 158 L N -0.434 121.010 121.223 0.368 0.000 2.017 158 L HA -0.194 4.146 4.340 0.000 0.000 0.208 158 L C 2.695 179.667 176.870 0.170 0.000 1.073 158 L CA 1.326 56.315 54.840 0.249 0.000 0.745 158 L CB -1.181 40.954 42.059 0.126 0.000 0.894 158 L HN 0.121 nan 8.230 nan 0.000 0.432 159 A N 0.248 123.144 122.820 0.126 0.000 2.076 159 A HA -0.129 4.191 4.320 0.000 0.000 0.220 159 A C 2.245 179.876 177.584 0.079 0.000 1.160 159 A CA 1.635 53.719 52.037 0.078 0.000 0.653 159 A CB -1.035 17.996 19.000 0.052 0.000 0.801 159 A HN 0.489 nan 8.150 nan 0.000 0.455 160 G N -2.183 106.699 108.800 0.136 0.000 2.813 160 G HA2 0.338 4.298 3.960 0.000 0.000 0.209 160 G HA3 0.338 4.298 3.960 0.000 0.000 0.209 160 G C 1.145 175.996 174.900 -0.082 0.000 1.150 160 G CA 0.629 45.776 45.100 0.079 0.000 0.785 160 G HN 1.640 nan 8.290 nan 0.000 0.535 161 G N -1.268 107.519 108.800 -0.023 0.000 2.179 161 G HA2 -0.229 3.731 3.960 0.000 0.000 0.220 161 G HA3 -0.229 3.731 3.960 0.000 0.000 0.220 161 G C 0.151 174.992 174.900 -0.099 0.000 0.990 161 G CA -0.314 44.730 45.100 -0.092 0.000 0.646 161 G HN 0.219 nan 8.290 nan 0.000 0.517 162 F N 1.037 121.047 119.950 0.100 0.000 2.484 162 F HA 0.562 5.089 4.527 0.000 0.000 0.360 162 F C 1.795 177.676 175.800 0.135 0.000 1.101 162 F CA -0.112 57.936 58.000 0.079 0.000 1.251 162 F CB 0.878 39.911 39.000 0.055 0.000 1.132 162 F HN -0.049 nan 8.300 nan 0.000 0.570 163 R N 1.771 122.409 120.500 0.231 0.000 2.596 163 R HA 0.576 4.916 4.340 0.000 0.000 0.369 163 R C -0.776 175.172 176.300 -0.586 0.000 1.042 163 R CA -0.211 55.884 56.100 -0.008 0.000 1.120 163 R CB 0.669 30.958 30.300 -0.019 0.000 1.353 163 R HN 0.533 nan 8.270 nan 0.000 0.564 164 A N 1.162 123.773 122.820 -0.348 0.000 2.488 164 A HA 0.594 4.915 4.320 0.000 0.000 0.295 164 A C -1.281 176.163 177.584 -0.233 0.000 1.045 164 A CA -0.617 51.034 52.037 -0.644 0.000 0.703 164 A CB 1.510 19.954 19.000 -0.927 0.000 1.271 164 A HN 0.010 nan 8.150 nan 0.000 0.400 165 I N 1.410 121.911 120.570 -0.116 0.000 2.647 165 I HA 0.554 4.724 4.170 0.000 0.000 0.295 165 I C 0.031 176.041 176.117 -0.179 0.000 1.078 165 I CA -0.483 60.764 61.300 -0.087 0.000 1.048 165 I CB 1.922 40.007 38.000 0.142 0.000 1.239 165 I HN 0.901 nan 8.210 nan 0.000 0.421 169 V N -3.299 116.579 119.914 -0.061 0.000 3.119 169 V HA 0.961 5.081 4.120 0.000 0.000 0.311 169 V C 0.570 176.574 176.094 -0.150 0.000 1.259 169 V CA -0.094 62.190 62.300 -0.028 0.000 1.067 169 V CB 1.568 33.437 31.823 0.077 0.000 1.123 169 V HN 1.125 nan 8.190 nan 0.000 0.463 170 G N 0.367 109.134 108.800 -0.054 0.000 2.145 170 G HA2 -0.118 3.842 3.960 0.000 0.000 0.176 170 G HA3 -0.118 3.842 3.960 0.000 0.000 0.176 170 G C 0.084 175.007 174.900 0.040 0.000 1.013 170 G CA -0.135 44.871 45.100 -0.156 0.000 0.689 170 G HN 0.781 nan 8.290 nan 0.000 0.506 171 R N -0.274 120.299 120.500 0.121 0.000 2.679 171 R HA 0.271 4.611 4.340 0.000 0.000 0.269 171 R C -1.202 175.173 176.300 0.124 0.000 1.076 171 R CA -1.033 55.123 56.100 0.094 0.000 1.160 171 R CB 0.285 30.636 30.300 0.085 0.000 1.054 171 R HN 0.008 nan 8.270 nan 0.000 0.507 172 P HA -0.156 nan 4.420 nan 0.000 0.217 172 P C -0.110 177.244 177.300 0.091 0.000 1.148 172 P CA 1.460 64.611 63.100 0.086 0.000 0.828 172 P CB 0.179 31.914 31.700 0.058 0.000 0.783 173 D N -1.458 118.992 120.400 0.083 0.000 2.381 173 D HA 0.102 4.742 4.640 0.000 0.000 0.235 173 D C 0.796 177.146 176.300 0.083 0.000 1.068 173 D CA -0.588 53.453 54.000 0.068 0.000 0.832 173 D CB 0.636 41.464 40.800 0.047 0.000 1.101 173 D HN -0.281 nan 8.370 nan 0.000 0.515 174 L N 4.637 125.903 121.223 0.071 0.000 2.081 174 L HA -0.128 4.212 4.340 0.000 0.000 0.212 174 L C 1.981 178.889 176.870 0.064 0.000 1.080 174 L CA 1.895 56.774 54.840 0.065 0.000 0.754 174 L CB -0.560 41.487 42.059 -0.020 0.000 0.893 174 L HN 0.482 nan 8.230 nan 0.000 0.433 175 K N 0.255 120.683 120.400 0.048 0.000 2.074 175 K HA -0.230 4.090 4.320 0.000 0.000 0.209 175 K C 1.870 178.501 176.600 0.053 0.000 1.048 175 K CA 2.182 58.497 56.287 0.047 0.000 0.926 175 K CB -0.285 32.236 32.500 0.035 0.000 0.713 175 K HN 0.614 nan 8.250 nan 0.000 0.444 176 E N -0.056 120.175 120.200 0.052 0.000 2.106 176 E HA -0.160 4.190 4.350 0.000 0.000 0.192 176 E C 1.653 178.282 176.600 0.048 0.000 0.984 176 E CA 1.192 57.618 56.400 0.043 0.000 0.806 176 E CB -0.129 29.596 29.700 0.042 0.000 0.750 176 E HN 0.399 nan 8.360 nan 0.000 0.458 177 D N 0.573 121.023 120.400 0.084 0.000 2.117 177 D HA -0.107 4.533 4.640 0.000 0.000 0.198 177 D C 2.130 178.475 176.300 0.075 0.000 0.982 177 D CA 0.687 54.748 54.000 0.101 0.000 0.828 177 D CB -0.152 40.767 40.800 0.198 0.000 0.967 177 D HN -0.009 nan 8.370 nan 0.000 0.464 178 V N 1.689 121.663 119.914 0.100 0.000 2.343 178 V HA -0.217 3.903 4.120 0.000 0.000 0.247 178 V C 1.883 177.995 176.094 0.029 0.000 1.051 178 V CA 1.715 64.101 62.300 0.143 0.000 1.036 178 V CB -0.321 31.610 31.823 0.179 0.000 0.654 178 V HN 0.094 nan 8.190 nan 0.000 0.451 179 D N -0.248 120.162 120.400 0.016 0.000 2.097 179 D HA -0.120 4.520 4.640 0.000 0.000 0.197 179 D C 2.413 178.659 176.300 -0.090 0.000 0.984 179 D CA 1.156 55.141 54.000 -0.025 0.000 0.826 179 D CB -0.233 40.566 40.800 -0.002 0.000 0.973 179 D HN 0.388 nan 8.370 nan 0.000 0.460 180 R N 0.391 120.849 120.500 -0.070 0.000 2.081 180 R HA -0.059 4.281 4.340 0.000 0.000 0.235 180 R C 2.437 178.645 176.300 -0.154 0.000 1.131 180 R CA 0.654 56.701 56.100 -0.088 0.000 0.960 180 R CB -0.379 29.895 30.300 -0.044 0.000 0.856 180 R HN 0.061 nan 8.270 nan 0.000 0.436 181 V N 0.114 119.905 119.914 -0.205 0.000 2.427 181 V HA -0.230 3.890 4.120 0.000 0.000 0.248 181 V C 2.346 178.062 176.094 -0.629 0.000 1.051 181 V CA 1.983 64.088 62.300 -0.325 0.000 1.048 181 V CB -0.322 31.341 31.823 -0.265 0.000 0.666 181 V HN 0.358 nan 8.190 nan 0.000 0.456 182 S N -0.224 114.955 115.700 -0.867 0.000 2.382 182 S HA -0.177 4.293 4.470 0.000 0.000 0.228 182 S C 2.125 176.528 174.600 -0.327 0.000 1.027 182 S CA 1.605 59.289 58.200 -0.860 0.000 0.991 182 S CB -0.267 62.666 63.200 -0.446 0.000 0.823 182 S HN 0.608 nan 8.310 nan 0.000 0.469 183 A N 1.258 123.945 122.820 -0.222 0.000 1.845 183 A HA 0.025 4.345 4.320 0.000 0.000 0.215 183 A C 2.076 179.607 177.584 -0.090 0.000 1.195 183 A CA 1.571 53.537 52.037 -0.120 0.000 0.616 183 A CB -0.987 17.947 19.000 -0.111 0.000 0.832 183 A HN 0.511 nan 8.150 nan 0.000 0.443 184 L N -0.427 120.727 121.223 -0.115 0.000 2.131 184 L HA -0.124 4.216 4.340 0.000 0.000 0.210 184 L C 2.548 179.397 176.870 -0.034 0.000 1.092 184 L CA 1.928 56.732 54.840 -0.059 0.000 0.759 184 L CB -0.640 41.376 42.059 -0.071 0.000 0.903 184 L HN 0.477 nan 8.230 nan 0.000 0.435 185 R N 0.243 120.693 120.500 -0.084 0.000 2.073 185 R HA -0.184 4.156 4.340 0.000 0.000 0.234 185 R C 2.190 178.496 176.300 0.009 0.000 1.134 185 R CA 1.885 57.972 56.100 -0.021 0.000 0.952 185 R CB -0.539 29.749 30.300 -0.020 0.000 0.850 185 R HN 0.491 nan 8.270 nan 0.000 0.433 186 E N -1.229 118.972 120.200 0.001 0.000 2.072 186 E HA -0.252 4.098 4.350 0.000 0.000 0.191 186 E C 1.716 178.327 176.600 0.019 0.000 0.985 186 E CA 1.278 57.691 56.400 0.022 0.000 0.801 186 E CB -0.212 29.502 29.700 0.023 0.000 0.750 186 E HN 0.571 nan 8.360 nan 0.000 0.452 187 H N 0.183 119.205 119.070 -0.081 0.000 2.321 187 H HA -0.045 4.511 4.556 0.000 0.000 0.300 187 H C 1.890 177.133 175.328 -0.141 0.000 1.087 187 H CA 1.847 57.834 56.048 -0.101 0.000 1.319 187 H CB -0.042 29.651 29.762 -0.115 0.000 1.379 187 H HN 0.137 nan 8.280 nan 0.000 0.501 188 L N -0.708 120.416 121.223 -0.165 0.000 2.418 188 L HA 0.214 4.554 4.340 0.000 0.000 0.218 188 L C 1.013 177.782 176.870 -0.169 0.000 1.125 188 L CA 0.240 54.867 54.840 -0.356 0.000 0.835 188 L CB -0.161 41.568 42.059 -0.551 0.000 0.953 188 L HN 0.602 nan 8.230 nan 0.000 0.454 189 G N -0.093 108.676 108.800 -0.052 0.000 2.612 189 G HA2 -0.211 3.749 3.960 0.000 0.000 0.686 189 G HA3 -0.211 3.749 3.960 0.000 0.000 0.686 189 G C -0.430 174.521 174.900 0.085 0.000 1.274 189 G CA -0.271 44.842 45.100 0.021 0.000 0.849 189 G HN 0.039 nan 8.290 nan 0.000 0.595 190 D N -0.240 120.209 120.400 0.080 0.000 2.144 190 D HA -0.003 4.637 4.640 0.000 0.000 0.200 190 D C 2.725 179.085 176.300 0.101 0.000 0.978 190 D CA 2.252 56.306 54.000 0.090 0.000 0.833 190 D CB -0.026 40.816 40.800 0.068 0.000 0.961 190 D HN 0.739 nan 8.370 nan 0.000 0.470 191 S N -0.937 114.825 115.700 0.102 0.000 2.575 191 S HA 0.046 4.516 4.470 0.000 0.000 0.215 191 S C 0.518 175.168 174.600 0.083 0.000 0.966 191 S CA -0.610 57.641 58.200 0.084 0.000 0.911 191 S CB -0.486 62.753 63.200 0.064 0.000 0.780 191 S HN 0.098 nan 8.310 nan 0.000 0.514 192 F N 4.115 124.055 119.950 -0.017 0.000 2.506 192 F HA 0.393 4.920 4.527 0.000 0.000 0.371 192 F C -2.577 173.162 175.800 -0.101 0.000 1.078 192 F CA -2.380 55.589 58.000 -0.052 0.000 1.195 192 F CB 0.406 39.380 39.000 -0.044 0.000 1.099 192 F HN 0.006 nan 8.300 nan 0.000 0.548 193 P HA 0.051 nan 4.420 nan 0.000 0.264 193 P C -0.924 176.133 177.300 -0.405 0.000 1.236 193 P CA 0.202 62.969 63.100 -0.555 0.000 0.811 193 P CB 0.561 31.668 31.700 -0.988 0.000 0.840 197 D N 2.083 122.492 120.400 0.014 0.000 2.505 197 D HA 0.795 5.435 4.640 0.000 0.000 0.250 197 D C 0.588 176.794 176.300 -0.155 0.000 1.164 197 D CA 0.204 54.198 54.000 -0.011 0.000 0.870 197 D CB 2.094 42.915 40.800 0.035 0.000 1.160 197 D HN 1.072 nan 8.370 nan 0.000 0.549 198 A N 3.983 126.619 122.820 -0.306 0.000 2.178 198 A HA 0.098 4.418 4.320 0.000 0.000 0.211 198 A C 1.006 178.342 177.584 -0.412 0.000 1.157 198 A CA 0.135 51.802 52.037 -0.618 0.000 0.780 198 A CB -0.358 17.907 19.000 -1.224 0.000 0.828 198 A HN 0.743 nan 8.150 nan 0.000 0.476 202 W N 3.461 124.753 121.300 -0.014 0.000 2.112 202 W HA 0.300 4.960 4.660 -0.000 0.000 0.349 202 W C 0.918 177.425 176.519 -0.020 0.000 1.289 202 W CA 0.278 57.614 57.345 -0.015 0.000 1.256 202 W CB -0.359 29.091 29.460 -0.016 0.000 1.148 202 W HN 0.262 nan 8.180 nan 0.000 0.590 203 T N -2.247 112.445 114.554 0.229 0.000 2.824 203 T HA 0.273 4.623 4.350 0.000 0.000 0.277 203 T C 1.020 175.779 174.700 0.098 0.000 0.975 203 T CA -0.752 61.414 62.100 0.111 0.000 0.966 203 T CB 0.901 69.807 68.868 0.063 0.000 1.054 203 T HN 0.141 nan 8.240 nan 0.000 0.533 204 V N 1.133 121.078 119.914 0.051 0.000 2.295 204 V HA -0.149 3.971 4.120 0.000 0.000 0.246 204 V C 2.509 178.607 176.094 0.007 0.000 1.049 204 V CA 2.127 64.447 62.300 0.033 0.000 1.024 204 V CB -0.805 31.026 31.823 0.014 0.000 0.648 204 V HN 0.858 nan 8.190 nan 0.000 0.447 205 D N 0.569 120.965 120.400 -0.007 0.000 2.144 205 D HA -0.100 4.540 4.640 0.000 0.000 0.200 205 D C 2.201 178.455 176.300 -0.077 0.000 0.978 205 D CA 1.614 55.593 54.000 -0.035 0.000 0.833 205 D CB -0.579 40.204 40.800 -0.028 0.000 0.961 205 D HN 0.485 nan 8.370 nan 0.000 0.470 206 G N 0.782 109.541 108.800 -0.069 0.000 2.432 206 G HA2 -0.146 3.814 3.960 0.000 0.000 0.219 206 G HA3 -0.146 3.814 3.960 0.000 0.000 0.219 206 G C 1.707 176.377 174.900 -0.384 0.000 1.135 206 G CA 1.060 46.056 45.100 -0.173 0.000 0.767 206 G HN 0.386 nan 8.290 nan 0.000 0.550 207 A N 0.791 123.502 122.820 -0.181 0.000 1.898 207 A HA 0.099 4.419 4.320 0.000 0.000 0.216 207 A C 2.376 179.799 177.584 -0.269 0.000 1.181 207 A CA 1.148 53.068 52.037 -0.196 0.000 0.620 207 A CB -0.309 18.794 19.000 0.171 0.000 0.819 207 A HN 0.363 nan 8.150 nan 0.000 0.442 208 I N -0.924 119.556 120.570 -0.151 0.000 2.226 208 I HA -0.244 3.926 4.170 0.000 0.000 0.245 208 I C 2.693 178.710 176.117 -0.166 0.000 1.100 208 I CA 1.702 62.932 61.300 -0.117 0.000 1.374 208 I CB -0.324 37.638 38.000 -0.064 0.000 1.057 208 I HN 0.391 nan 8.210 nan 0.000 0.413 209 R N 1.456 121.833 120.500 -0.205 0.000 2.073 209 R HA -0.187 4.153 4.340 0.000 0.000 0.234 209 R C 2.392 178.523 176.300 -0.281 0.000 1.134 209 R CA 1.709 57.687 56.100 -0.204 0.000 0.952 209 R CB -0.306 29.878 30.300 -0.192 0.000 0.850 209 R HN 0.331 nan 8.270 nan 0.000 0.433 210 A N 0.856 123.372 122.820 -0.506 0.000 1.883 210 A HA -0.136 4.184 4.320 0.000 0.000 0.217 210 A C 2.434 179.793 177.584 -0.376 0.000 1.186 210 A CA 1.845 53.502 52.037 -0.635 0.000 0.624 210 A CB -1.029 17.018 19.000 -1.589 0.000 0.822 210 A HN 0.576 nan 8.150 nan 0.000 0.444 211 A N -0.460 122.154 122.820 -0.343 0.000 1.908 211 A HA -0.199 4.121 4.320 0.000 0.000 0.218 211 A C 2.253 179.829 177.584 -0.014 0.000 1.181 211 A CA 1.610 53.516 52.037 -0.218 0.000 0.627 211 A CB -0.510 18.390 19.000 -0.167 0.000 0.818 211 A HN 0.545 nan 8.150 nan 0.000 0.445 212 R N -0.806 119.664 120.500 -0.050 0.000 2.096 212 R HA -0.097 4.243 4.340 0.000 0.000 0.235 212 R C 2.382 178.656 176.300 -0.044 0.000 1.127 212 R CA 1.216 57.301 56.100 -0.026 0.000 0.968 212 R CB -0.390 29.878 30.300 -0.052 0.000 0.861 212 R HN 0.535 nan 8.270 nan 0.000 0.440 213 A N 0.581 123.363 122.820 -0.064 0.000 2.016 213 A HA -0.012 4.308 4.320 0.000 0.000 0.217 213 A C 1.942 179.514 177.584 -0.021 0.000 1.162 213 A CA 0.807 52.815 52.037 -0.047 0.000 0.662 213 A CB -0.094 18.885 19.000 -0.035 0.000 0.812 213 A HN 0.171 nan 8.150 nan 0.000 0.450 214 L N -1.114 120.131 121.223 0.036 0.000 2.567 214 L HA 0.104 4.444 4.340 0.000 0.000 0.225 214 L C 2.722 179.651 176.870 0.097 0.000 1.119 214 L CA 0.442 55.389 54.840 0.178 0.000 0.871 214 L CB -0.268 41.930 42.059 0.233 0.000 1.036 214 L HN 0.384 nan 8.230 nan 0.000 0.459 215 A N 1.399 124.254 122.820 0.059 0.000 1.917 215 A HA -0.151 4.169 4.320 0.000 0.000 0.219 215 A C -0.034 177.455 177.584 -0.159 0.000 1.182 215 A CA 1.673 53.724 52.037 0.024 0.000 0.633 215 A CB -1.647 17.348 19.000 -0.008 0.000 0.819 215 A HN 0.279 nan 8.150 nan 0.000 0.448 216 P HA -0.112 nan 4.420 nan 0.000 0.221 216 P C 0.450 177.516 177.300 -0.391 0.000 1.145 216 P CA 0.815 63.630 63.100 -0.476 0.000 0.795 216 P CB -0.145 31.137 31.700 -0.695 0.000 0.775 217 F N -1.496 118.491 119.950 0.062 0.000 2.797 217 F HA 0.143 4.670 4.527 0.000 0.000 0.302 217 F C 0.551 176.391 175.800 0.067 0.000 1.130 217 F CA -0.717 57.321 58.000 0.063 0.000 1.387 217 F CB -1.494 37.548 39.000 0.071 0.000 1.107 217 F HN -0.104 nan 8.300 nan 0.000 0.577 218 D N 1.696 122.183 120.400 0.145 0.000 2.802 218 D HA -0.228 4.412 4.640 0.000 0.000 0.229 218 D C -0.277 176.112 176.300 0.148 0.000 1.203 218 D CA 0.293 54.351 54.000 0.097 0.000 0.712 218 D CB -0.795 40.049 40.800 0.072 0.000 0.973 218 D HN 0.229 nan 8.370 nan 0.000 0.407 219 L N 1.846 123.194 121.223 0.210 0.000 2.397 219 L HA 0.145 4.485 4.340 0.000 0.000 0.271 219 L C 2.100 179.079 176.870 0.183 0.000 1.148 219 L CA -0.612 54.351 54.840 0.204 0.000 0.825 219 L CB 0.857 43.077 42.059 0.269 0.000 1.117 219 L HN 0.347 nan 8.230 nan 0.000 0.456 220 H N 2.598 121.652 119.070 -0.026 0.000 2.423 220 H HA -0.094 4.462 4.556 0.000 0.000 0.297 220 H C -0.609 174.836 175.328 0.195 0.000 1.075 220 H CA 1.581 57.616 56.048 -0.022 0.000 1.342 220 H CB 0.480 30.079 29.762 -0.272 0.000 1.395 220 H HN 0.674 nan 8.280 nan 0.000 0.530 221 W N -0.830 120.538 121.300 0.113 0.000 3.064 221 W HA 0.456 5.116 4.660 0.000 0.000 0.328 221 W C -2.561 174.005 176.519 0.078 0.000 1.210 221 W CA -1.480 55.911 57.345 0.076 0.000 1.178 221 W CB -0.064 29.405 29.460 0.015 0.000 1.416 221 W HN -0.237 nan 8.180 nan 0.000 0.568 222 I N 2.425 123.287 120.570 0.486 0.000 2.406 222 I HA 0.287 4.457 4.170 0.000 0.000 0.290 222 I C -0.240 176.038 176.117 0.268 0.000 0.999 222 I CA -0.909 60.580 61.300 0.316 0.000 1.124 222 I CB 1.854 39.949 38.000 0.158 0.000 1.289 222 I HN 0.563 nan 8.210 nan 0.000 0.441 223 E N 6.284 126.628 120.200 0.240 0.000 2.191 223 E HA 0.196 4.546 4.350 0.000 0.000 0.278 223 E C -0.592 176.004 176.600 -0.007 0.000 0.972 223 E CA -0.411 56.048 56.400 0.099 0.000 0.804 223 E CB 0.875 30.690 29.700 0.192 0.000 1.110 223 E HN 0.492 nan 8.360 nan 0.000 0.394 224 E N 3.330 123.501 120.200 -0.048 0.000 2.202 224 E HA -0.182 4.168 4.350 0.000 0.000 0.169 224 E C -1.841 174.708 176.600 -0.085 0.000 1.536 224 E CA 0.010 56.362 56.400 -0.080 0.000 0.664 224 E CB -0.354 29.281 29.700 -0.108 0.000 1.064 224 E HN 0.543 nan 8.360 nan 0.000 0.327 225 P HA -0.158 nan 4.420 nan 0.000 0.217 225 P C 0.825 178.178 177.300 0.088 0.000 1.150 225 P CA 1.325 64.493 63.100 0.113 0.000 0.832 225 P CB 0.422 32.271 31.700 0.247 0.000 0.787 226 T N -1.699 112.876 114.554 0.034 0.000 2.626 226 T HA 0.514 4.864 4.350 0.000 0.000 0.279 226 T C -0.447 174.231 174.700 -0.036 0.000 0.983 226 T CA -1.100 61.011 62.100 0.019 0.000 1.059 226 T CB 0.470 69.367 68.868 0.049 0.000 1.396 226 T HN -0.051 nan 8.240 nan 0.000 0.519 227 I N 1.347 121.894 120.570 -0.038 0.000 2.754 227 I HA 0.352 4.522 4.170 0.000 0.000 0.285 227 I C -1.521 174.550 176.117 -0.077 0.000 1.166 227 I CA -1.518 59.745 61.300 -0.063 0.000 1.417 227 I CB 0.579 38.547 38.000 -0.054 0.000 1.382 227 I HN 0.432 nan 8.210 nan 0.000 0.588 228 P HA -0.053 nan 4.420 nan 0.000 0.225 228 P C 0.583 177.809 177.300 -0.123 0.000 1.156 228 P CA 1.063 64.081 63.100 -0.136 0.000 0.787 228 P CB 0.047 31.632 31.700 -0.191 0.000 0.802 229 D N -0.043 120.299 120.400 -0.098 0.000 2.264 229 D HA -0.116 4.524 4.640 0.000 0.000 0.208 229 D C 0.724 176.986 176.300 -0.063 0.000 0.966 229 D CA 0.915 54.868 54.000 -0.079 0.000 0.864 229 D CB -0.697 40.067 40.800 -0.060 0.000 0.933 229 D HN 0.167 nan 8.370 nan 0.000 0.499 230 D N 0.291 120.656 120.400 -0.058 0.000 2.483 230 D HA 0.072 4.712 4.640 0.000 0.000 0.220 230 D C 1.003 177.273 176.300 -0.049 0.000 1.173 230 D CA -0.055 53.918 54.000 -0.045 0.000 0.964 230 D CB 0.189 40.969 40.800 -0.032 0.000 1.046 230 D HN 0.083 nan 8.370 nan 0.000 0.517 231 L N 2.475 123.667 121.223 -0.052 0.000 2.027 231 L HA -0.151 4.189 4.340 0.000 0.000 0.206 231 L C 2.328 179.172 176.870 -0.043 0.000 1.074 231 L CA 0.596 55.404 54.840 -0.055 0.000 0.745 231 L CB -0.371 41.655 42.059 -0.056 0.000 0.898 231 L HN 0.289 nan 8.230 nan 0.000 0.433 232 V N 0.378 120.272 119.914 -0.034 0.000 2.261 232 V HA -0.215 3.905 4.120 0.000 0.000 0.246 232 V C 2.648 178.729 176.094 -0.022 0.000 1.047 232 V CA 2.123 64.407 62.300 -0.026 0.000 1.015 232 V CB -1.373 30.437 31.823 -0.022 0.000 0.642 232 V HN 0.566 nan 8.190 nan 0.000 0.446 233 G N -0.052 108.737 108.800 -0.020 0.000 2.418 233 G HA2 -0.251 3.709 3.960 0.000 0.000 0.217 233 G HA3 -0.251 3.709 3.960 0.000 0.000 0.217 233 G C 1.456 176.350 174.900 -0.011 0.000 1.158 233 G CA 0.831 45.923 45.100 -0.012 0.000 0.771 233 G HN 0.504 nan 8.290 nan 0.000 0.545 234 N N 1.094 119.783 118.700 -0.020 0.000 2.188 234 N HA -0.069 4.671 4.740 0.000 0.000 0.184 234 N C 2.553 178.051 175.510 -0.020 0.000 1.018 234 N CA 1.092 54.130 53.050 -0.020 0.000 0.858 234 N CB -0.227 38.236 38.487 -0.041 0.000 0.989 234 N HN 0.307 nan 8.380 nan 0.000 0.426 235 A N 1.391 124.196 122.820 -0.026 0.000 1.933 235 A HA -0.132 4.188 4.320 0.000 0.000 0.218 235 A C 2.255 179.830 177.584 -0.014 0.000 1.175 235 A CA 1.057 53.080 52.037 -0.024 0.000 0.628 235 A CB -0.422 18.561 19.000 -0.029 0.000 0.814 235 A HN 0.215 nan 8.150 nan 0.000 0.444 236 R N -0.347 120.146 120.500 -0.012 0.000 2.090 236 R HA 0.006 4.346 4.340 0.000 0.000 0.228 236 R C 1.838 178.137 176.300 -0.001 0.000 1.110 236 R CA 1.347 57.442 56.100 -0.007 0.000 0.973 236 R CB -0.312 29.983 30.300 -0.008 0.000 0.869 236 R HN 0.559 nan 8.270 nan 0.000 0.440 237 I N 0.174 120.747 120.570 0.004 0.000 2.315 237 I HA -0.232 3.938 4.170 0.000 0.000 0.248 237 I C 2.156 178.287 176.117 0.023 0.000 1.117 237 I CA 0.817 62.127 61.300 0.016 0.000 1.404 237 I CB -0.099 37.919 38.000 0.030 0.000 1.071 237 I HN 0.028 nan 8.210 nan 0.000 0.419 238 V N 0.972 120.894 119.914 0.014 0.000 2.343 238 V HA -0.264 3.856 4.120 0.000 0.000 0.247 238 V C 2.533 178.637 176.094 0.015 0.000 1.051 238 V CA 1.858 64.167 62.300 0.016 0.000 1.036 238 V CB -0.698 31.124 31.823 -0.002 0.000 0.654 238 V HN 0.380 nan 8.190 nan 0.000 0.451 239 R N -0.344 120.160 120.500 0.005 0.000 2.115 239 R HA -0.107 4.233 4.340 0.000 0.000 0.230 239 R C 1.985 178.289 176.300 0.006 0.000 1.111 239 R CA 1.396 57.498 56.100 0.002 0.000 0.976 239 R CB -0.088 30.209 30.300 -0.004 0.000 0.870 239 R HN 0.619 nan 8.270 nan 0.000 0.445 240 E N -0.609 119.598 120.200 0.011 0.000 2.447 240 E HA -0.005 4.345 4.350 0.000 0.000 0.204 240 E C 1.672 178.290 176.600 0.031 0.000 0.977 240 E CA 0.480 56.887 56.400 0.011 0.000 0.950 240 E CB 0.623 30.323 29.700 -0.001 0.000 0.975 240 E HN 0.231 nan 8.360 nan 0.000 0.496 241 S N 0.254 115.989 115.700 0.058 0.000 2.406 241 S HA -0.011 4.459 4.470 0.000 0.000 0.228 241 S C 1.815 176.557 174.600 0.236 0.000 1.020 241 S CA 0.748 59.023 58.200 0.124 0.000 0.965 241 S CB -0.252 63.021 63.200 0.121 0.000 0.798 241 S HN 0.304 nan 8.310 nan 0.000 0.488 242 G N 0.884 109.760 108.800 0.125 0.000 2.198 242 G HA2 -0.191 3.769 3.960 0.000 0.000 0.257 242 G HA3 -0.191 3.769 3.960 0.000 0.000 0.257 242 G C -0.168 174.687 174.900 -0.075 0.000 1.042 242 G CA 0.489 45.603 45.100 0.024 0.000 0.791 242 G HN 0.803 nan 8.290 nan 0.000 0.502 243 H N -1.511 117.573 119.070 0.024 0.000 2.985 243 H HA 0.637 5.193 4.556 0.000 0.000 0.360 243 H C 0.081 175.435 175.328 0.044 0.000 1.221 243 H CA -0.101 55.975 56.048 0.047 0.000 1.121 243 H CB 1.238 31.050 29.762 0.083 0.000 1.854 243 H HN 0.109 nan 8.280 nan 0.000 0.551 244 T N 2.786 117.454 114.554 0.191 0.000 2.870 244 T HA 0.211 4.561 4.350 0.000 0.000 0.300 244 T C 0.091 174.868 174.700 0.129 0.000 0.989 244 T CA -0.154 62.013 62.100 0.112 0.000 1.139 244 T CB -0.114 68.821 68.868 0.113 0.000 0.920 244 T HN 0.200 nan 8.240 nan 0.000 0.537 245 I N 3.520 124.108 120.570 0.030 0.000 2.354 245 I HA 0.452 4.622 4.170 0.000 0.000 0.286 245 I C 0.502 176.540 176.117 -0.131 0.000 1.007 245 I CA -0.974 60.323 61.300 -0.005 0.000 1.167 245 I CB 0.519 38.523 38.000 0.006 0.000 1.320 245 I HN 0.616 nan 8.210 nan 0.000 0.458 246 A N 4.773 127.447 122.820 -0.243 0.000 2.303 246 A HA 0.945 5.265 4.320 0.000 0.000 0.317 246 A C 0.273 177.724 177.584 -0.221 0.000 1.149 246 A CA -0.242 51.553 52.037 -0.403 0.000 0.822 246 A CB 1.312 19.744 19.000 -0.947 0.000 1.131 246 A HN 0.896 nan 8.150 nan 0.000 0.493 247 G N -1.497 107.194 108.800 -0.182 0.000 2.547 247 G HA2 0.607 4.567 3.960 0.000 0.000 0.291 247 G HA3 0.607 4.567 3.960 0.000 0.000 0.291 247 G C 0.075 174.907 174.900 -0.113 0.000 1.471 247 G CA 0.386 45.401 45.100 -0.142 0.000 0.798 247 G HN 2.098 nan 8.290 nan 0.000 0.504 248 G N -0.410 108.291 108.800 -0.165 0.000 2.738 248 G HA2 -0.146 3.814 3.960 0.000 0.000 0.195 248 G HA3 -0.146 3.814 3.960 0.000 0.000 0.195 248 G C 1.001 175.869 174.900 -0.053 0.000 1.001 248 G CA 1.152 46.142 45.100 -0.184 0.000 0.759 248 G HN 1.249 nan 8.290 nan 0.000 0.494 249 E N 0.583 120.741 120.200 -0.070 0.000 2.265 249 E HA -0.061 4.289 4.350 0.000 0.000 0.196 249 E C 1.417 177.956 176.600 -0.101 0.000 0.996 249 E CA 1.189 57.535 56.400 -0.091 0.000 0.832 249 E CB -0.186 29.255 29.700 -0.431 0.000 0.756 249 E HN 0.384 nan 8.360 nan 0.000 0.491 250 N N 0.401 118.974 118.700 -0.211 0.000 2.280 250 N HA 0.165 4.905 4.740 0.000 0.000 0.192 250 N C -0.255 174.815 175.510 -0.734 0.000 1.109 250 N CA 0.111 52.973 53.050 -0.313 0.000 0.855 250 N CB 0.541 38.894 38.487 -0.225 0.000 0.974 250 N HN 0.204 nan 8.380 nan 0.000 0.482 251 L N 0.322 121.193 121.223 -0.587 0.000 2.312 251 L HA 0.253 4.593 4.340 0.000 0.000 0.281 251 L C 0.531 177.155 176.870 -0.410 0.000 1.070 251 L CA -0.226 54.248 54.840 -0.609 0.000 0.805 251 L CB 0.918 42.485 42.059 -0.820 0.000 1.174 251 L HN 0.131 nan 8.230 nan 0.000 0.434 252 H N -0.500 118.586 119.070 0.027 0.000 2.923 252 H HA 0.146 4.702 4.556 0.000 0.000 0.268 252 H C -0.013 175.424 175.328 0.182 0.000 1.148 252 H CA -0.198 55.915 56.048 0.109 0.000 1.146 252 H CB 0.955 30.759 29.762 0.070 0.000 1.607 252 H HN 0.675 nan 8.280 nan 0.000 0.566 253 T N -2.386 112.315 114.554 0.246 0.000 2.896 253 T HA 0.166 4.516 4.350 0.000 0.000 0.297 253 T C 0.589 175.338 174.700 0.081 0.000 1.108 253 T CA -0.930 61.282 62.100 0.186 0.000 1.004 253 T CB 1.821 70.872 68.868 0.305 0.000 1.159 253 T HN 0.013 nan 8.240 nan 0.000 0.499 254 L N 0.798 121.899 121.223 -0.203 0.000 2.131 254 L HA 0.075 4.416 4.340 0.000 0.000 0.210 254 L C 1.964 178.739 176.870 -0.158 0.000 1.092 254 L CA 1.709 56.390 54.840 -0.266 0.000 0.759 254 L CB -1.336 40.377 42.059 -0.578 0.000 0.903 254 L HN 0.822 nan 8.230 nan 0.000 0.435 255 Y N -0.488 119.856 120.300 0.073 0.000 2.224 255 Y HA -0.185 4.365 4.550 0.000 0.000 0.289 255 Y C 2.467 178.438 175.900 0.119 0.000 1.146 255 Y CA 1.158 59.327 58.100 0.115 0.000 1.182 255 Y CB -0.977 37.543 38.460 0.100 0.000 0.983 255 Y HN 0.228 nan 8.280 nan 0.000 0.524 256 D N -0.405 120.106 120.400 0.184 0.000 2.097 256 D HA -0.169 4.471 4.640 0.000 0.000 0.195 256 D C 2.016 178.264 176.300 -0.086 0.000 0.989 256 D CA 1.350 55.350 54.000 0.001 0.000 0.827 256 D CB -0.561 40.158 40.800 -0.134 0.000 0.966 256 D HN 0.249 nan 8.370 nan 0.000 0.456 257 F N 0.160 120.100 119.950 -0.017 0.000 2.186 257 F HA -0.136 4.391 4.527 0.000 0.000 0.299 257 F C 2.429 178.226 175.800 -0.006 0.000 1.090 257 F CA 1.113 59.084 58.000 -0.048 0.000 1.307 257 F CB -0.504 38.441 39.000 -0.093 0.000 1.019 257 F HN 0.100 nan 8.300 nan 0.000 0.489 258 H N 0.360 119.503 119.070 0.121 0.000 2.352 258 H HA -0.149 4.407 4.556 0.000 0.000 0.299 258 H C 2.047 177.403 175.328 0.047 0.000 1.097 258 H CA 2.172 58.263 56.048 0.072 0.000 1.311 258 H CB -0.404 29.410 29.762 0.086 0.000 1.377 258 H HN 0.021 nan 8.280 nan 0.000 0.504 259 N N 0.347 119.014 118.700 -0.054 0.000 2.084 259 N HA -0.117 4.623 4.740 0.000 0.000 0.190 259 N C 2.064 177.492 175.510 -0.136 0.000 1.030 259 N CA 1.435 54.406 53.050 -0.132 0.000 0.849 259 N CB -0.816 37.645 38.487 -0.042 0.000 1.012 259 N HN 0.532 nan 8.380 nan 0.000 0.423 260 A N 0.849 123.601 122.820 -0.113 0.000 1.877 260 A HA -0.097 4.223 4.320 0.000 0.000 0.216 260 A C 2.558 180.090 177.584 -0.086 0.000 1.186 260 A CA 1.545 53.513 52.037 -0.115 0.000 0.620 260 A CB -0.903 17.997 19.000 -0.166 0.000 0.822 260 A HN 0.105 nan 8.150 nan 0.000 0.443 261 V N -0.061 119.818 119.914 -0.059 0.000 2.261 261 V HA -0.264 3.856 4.120 0.000 0.000 0.246 261 V C 2.655 178.698 176.094 -0.085 0.000 1.047 261 V CA 2.332 64.605 62.300 -0.045 0.000 1.015 261 V CB -0.816 31.006 31.823 -0.001 0.000 0.642 261 V HN 0.659 nan 8.190 nan 0.000 0.446 262 R N 0.260 120.663 120.500 -0.161 0.000 2.103 262 R HA -0.183 4.157 4.340 0.000 0.000 0.242 262 R C 2.001 178.235 176.300 -0.109 0.000 1.142 262 R CA 1.859 57.857 56.100 -0.170 0.000 0.960 262 R CB -0.396 29.713 30.300 -0.318 0.000 0.858 262 R HN 0.509 nan 8.270 nan 0.000 0.439 263 A N -0.383 122.374 122.820 -0.105 0.000 2.238 263 A HA 0.198 4.518 4.320 0.000 0.000 0.208 263 A C 1.168 178.717 177.584 -0.058 0.000 1.177 263 A CA 0.663 52.656 52.037 -0.074 0.000 0.804 263 A CB -0.182 18.775 19.000 -0.072 0.000 0.823 263 A HN 0.577 nan 8.150 nan 0.000 0.482 264 G N -0.438 108.328 108.800 -0.058 0.000 2.273 264 G HA2 -0.250 3.710 3.960 0.000 0.000 0.280 264 G HA3 -0.250 3.710 3.960 0.000 0.000 0.280 264 G C 0.697 175.571 174.900 -0.044 0.000 1.047 264 G CA 0.614 45.688 45.100 -0.044 0.000 0.869 264 G HN 0.506 nan 8.290 nan 0.000 0.502 265 S N -1.199 114.468 115.700 -0.056 0.000 2.603 265 S HA 0.385 4.855 4.470 0.000 0.000 0.220 265 S C 0.569 175.133 174.600 -0.060 0.000 0.967 265 S CA 1.162 59.326 58.200 -0.059 0.000 0.920 265 S CB -0.177 62.977 63.200 -0.077 0.000 0.773 265 S HN 1.428 nan 8.310 nan 0.000 0.529 266 L N -3.184 118.005 121.223 -0.057 0.000 2.710 266 L HA 0.601 4.941 4.340 0.000 0.000 0.260 266 L C 0.350 177.190 176.870 -0.050 0.000 0.993 266 L CA -0.607 54.197 54.840 -0.060 0.000 0.877 266 L CB 0.903 42.912 42.059 -0.082 0.000 1.461 266 L HN -0.053 nan 8.230 nan 0.000 0.413 267 T N -1.875 112.645 114.554 -0.058 0.000 2.985 267 T HA 0.493 4.843 4.350 0.000 0.000 0.254 267 T C 0.026 174.681 174.700 -0.074 0.000 1.021 267 T CA 0.468 62.538 62.100 -0.051 0.000 0.957 267 T CB 0.257 69.104 68.868 -0.034 0.000 1.047 267 T HN 0.556 nan 8.240 nan 0.000 0.511 268 L N 3.388 124.538 121.223 -0.123 0.000 2.457 268 L HA 0.573 4.913 4.340 0.000 0.000 0.266 268 L C -2.950 173.822 176.870 -0.164 0.000 0.979 268 L CA -2.390 52.344 54.840 -0.176 0.000 0.857 268 L CB 1.935 43.798 42.059 -0.326 0.000 1.213 268 L HN -0.181 nan 8.230 nan 0.000 0.418 269 P HA 0.138 nan 4.420 nan 0.000 0.271 269 P C -0.864 176.414 177.300 -0.037 0.000 1.216 269 P CA 0.042 63.163 63.100 0.036 0.000 0.771 269 P CB 0.912 32.630 31.700 0.030 0.000 0.864 270 E N 4.115 124.364 120.200 0.083 0.000 3.568 270 E HA 0.261 4.611 4.350 0.000 0.000 0.213 270 E C -2.238 174.463 176.600 0.169 0.000 1.197 270 E CA -2.442 53.989 56.400 0.053 0.000 1.126 270 E CB 0.888 30.590 29.700 0.003 0.000 1.285 270 E HN 0.344 nan 8.360 nan 0.000 0.418 271 P HA 0.095 nan 4.420 nan 0.000 0.274 271 P C -0.648 176.800 177.300 0.247 0.000 1.237 271 P CA -0.141 62.993 63.100 0.057 0.000 0.793 271 P CB 1.060 32.377 31.700 -0.638 0.000 0.977 272 D N 1.246 121.836 120.400 0.316 0.000 2.471 272 D HA 0.046 4.686 4.640 0.000 0.000 0.245 272 D C 1.044 177.537 176.300 0.322 0.000 1.116 272 D CA -0.741 53.478 54.000 0.366 0.000 0.853 272 D CB 1.723 42.742 40.800 0.366 0.000 1.123 272 D HN -0.040 nan 8.370 nan 0.000 0.540 273 V N 3.991 124.088 119.914 0.306 0.000 2.546 273 V HA -0.233 3.887 4.120 0.000 0.000 0.254 273 V C 1.912 178.014 176.094 0.013 0.000 1.076 273 V CA 2.911 65.276 62.300 0.109 0.000 1.087 273 V CB -0.284 31.352 31.823 -0.312 0.000 0.674 273 V HN 0.666 nan 8.190 nan 0.000 0.470 274 S N 0.444 116.164 115.700 0.033 0.000 2.603 274 S HA -0.024 4.446 4.470 0.000 0.000 0.220 274 S C 1.216 175.808 174.600 -0.014 0.000 0.967 274 S CA 0.812 59.004 58.200 -0.013 0.000 0.920 274 S CB -0.383 62.818 63.200 0.001 0.000 0.773 274 S HN 0.910 nan 8.310 nan 0.000 0.529 275 N N -0.325 118.408 118.700 0.056 0.000 2.075 275 N HA 0.191 4.931 4.740 0.000 0.000 0.226 275 N C 0.831 176.447 175.510 0.175 0.000 1.343 275 N CA -0.150 52.926 53.050 0.045 0.000 0.881 275 N CB -0.581 37.893 38.487 -0.023 0.000 1.100 275 N HN 0.256 nan 8.380 nan 0.000 0.495 276 I N 0.374 121.081 120.570 0.228 0.000 2.928 276 I HA 0.367 4.537 4.170 0.000 0.000 0.266 276 I C 1.139 177.422 176.117 0.277 0.000 1.234 276 I CA 1.103 62.561 61.300 0.263 0.000 1.483 276 I CB -0.262 37.864 38.000 0.209 0.000 1.097 276 I HN 0.479 nan 8.210 nan 0.000 0.455 277 G N -0.873 108.102 108.800 0.292 0.000 2.276 277 G HA2 0.240 4.201 3.960 0.000 0.000 0.177 277 G HA3 0.240 4.201 3.960 0.000 0.000 0.177 277 G C 0.791 175.975 174.900 0.473 0.000 1.017 277 G CA -0.241 45.148 45.100 0.483 0.000 0.750 277 G HN 1.129 nan 8.290 nan 0.000 0.506 278 G N -0.959 107.984 108.800 0.239 0.000 2.660 278 G HA2 -0.043 3.917 3.960 0.000 0.000 0.215 278 G HA3 -0.043 3.917 3.960 0.000 0.000 0.215 278 G C 0.440 175.382 174.900 0.069 0.000 1.345 278 G CA 0.350 45.521 45.100 0.118 0.000 0.877 278 G HN 0.826 nan 8.290 nan 0.000 0.549 279 Y N 0.630 120.990 120.300 0.100 0.000 2.224 279 Y HA -0.069 4.481 4.550 0.000 0.000 0.289 279 Y C 3.438 179.203 175.900 -0.225 0.000 1.146 279 Y CA 2.372 60.336 58.100 -0.228 0.000 1.182 279 Y CB -0.994 37.119 38.460 -0.580 0.000 0.983 279 Y HN 0.607 nan 8.280 nan 0.000 0.524 280 T N -0.733 113.963 114.554 0.237 0.000 2.607 280 T HA -0.216 4.134 4.350 0.000 0.000 0.267 280 T C 1.876 176.483 174.700 -0.155 0.000 1.049 280 T CA 2.399 64.565 62.100 0.109 0.000 1.162 280 T CB -0.676 68.237 68.868 0.075 0.000 0.863 280 T HN 0.395 nan 8.240 nan 0.000 0.424 281 T N 1.314 115.770 114.554 -0.163 0.000 2.942 281 T HA 0.074 4.424 4.350 0.000 0.000 0.265 281 T C 1.581 176.194 174.700 -0.146 0.000 1.062 281 T CA 0.539 62.497 62.100 -0.236 0.000 1.139 281 T CB -0.519 68.262 68.868 -0.145 0.000 0.883 281 T HN 0.332 nan 8.240 nan 0.000 0.468 282 F N 2.446 122.282 119.950 -0.190 0.000 2.065 282 F HA -0.175 4.353 4.527 0.000 0.000 0.298 282 F C 2.527 178.172 175.800 -0.259 0.000 1.112 282 F CA 1.415 59.286 58.000 -0.214 0.000 1.212 282 F CB -0.063 38.845 39.000 -0.153 0.000 0.975 282 F HN -0.079 nan 8.300 nan 0.000 0.476 283 R N 0.211 120.726 120.500 0.025 0.000 2.127 283 R HA -0.164 4.176 4.340 0.000 0.000 0.238 283 R C 2.101 178.300 176.300 -0.169 0.000 1.134 283 R CA 1.663 57.697 56.100 -0.108 0.000 0.975 283 R CB -0.320 29.809 30.300 -0.284 0.000 0.865 283 R HN 0.349 nan 8.270 nan 0.000 0.447 284 K N 0.094 120.366 120.400 -0.213 0.000 2.062 284 K HA -0.054 4.266 4.320 0.000 0.000 0.205 284 K C 2.057 178.502 176.600 -0.259 0.000 1.051 284 K CA 1.124 57.272 56.287 -0.232 0.000 0.941 284 K CB -0.041 32.289 32.500 -0.283 0.000 0.719 284 K HN -0.032 nan 8.250 nan 0.000 0.440 285 V N 1.595 121.291 119.914 -0.364 0.000 2.407 285 V HA -0.256 3.864 4.120 0.000 0.000 0.248 285 V C 2.346 178.200 176.094 -0.400 0.000 1.055 285 V CA 2.002 64.008 62.300 -0.490 0.000 1.049 285 V CB -0.684 30.594 31.823 -0.908 0.000 0.662 285 V HN 0.355 nan 8.190 nan 0.000 0.455 286 A N 0.128 122.735 122.820 -0.355 0.000 1.908 286 A HA -0.164 4.156 4.320 0.000 0.000 0.218 286 A C 2.434 180.012 177.584 -0.010 0.000 1.181 286 A CA 2.184 54.133 52.037 -0.146 0.000 0.627 286 A CB -0.784 18.177 19.000 -0.065 0.000 0.818 286 A HN 0.582 nan 8.150 nan 0.000 0.445 287 A N -0.940 121.823 122.820 -0.095 0.000 1.933 287 A HA 0.004 4.324 4.320 0.000 0.000 0.218 287 A C 2.055 179.570 177.584 -0.115 0.000 1.175 287 A CA 1.650 53.623 52.037 -0.107 0.000 0.628 287 A CB -0.506 18.428 19.000 -0.110 0.000 0.814 287 A HN 0.417 nan 8.150 nan 0.000 0.444 288 L N -0.369 120.786 121.223 -0.114 0.000 2.017 288 L HA -0.125 4.215 4.340 0.000 0.000 0.208 288 L C 2.957 179.785 176.870 -0.070 0.000 1.073 288 L CA 1.986 56.780 54.840 -0.077 0.000 0.745 288 L CB -0.894 41.128 42.059 -0.063 0.000 0.894 288 L HN 0.391 nan 8.230 nan 0.000 0.432 289 A N -1.215 121.564 122.820 -0.068 0.000 1.883 289 A HA -0.277 4.043 4.320 0.000 0.000 0.217 289 A C 2.336 179.859 177.584 -0.103 0.000 1.186 289 A CA 1.918 53.940 52.037 -0.025 0.000 0.624 289 A CB -0.645 18.392 19.000 0.061 0.000 0.822 289 A HN 0.516 nan 8.150 nan 0.000 0.444 290 E N -0.325 119.696 120.200 -0.297 0.000 2.077 290 E HA -0.125 4.225 4.350 0.000 0.000 0.193 290 E C 2.144 178.594 176.600 -0.250 0.000 0.989 290 E CA 0.953 57.033 56.400 -0.533 0.000 0.800 290 E CB -0.239 29.042 29.700 -0.698 0.000 0.746 290 E HN 0.550 nan 8.360 nan 0.000 0.452 291 A N 0.992 123.713 122.820 -0.166 0.000 2.019 291 A HA -0.134 4.186 4.320 0.000 0.000 0.219 291 A C 1.761 179.300 177.584 -0.076 0.000 1.164 291 A CA 1.175 53.151 52.037 -0.103 0.000 0.644 291 A CB -0.270 18.687 19.000 -0.072 0.000 0.805 291 A HN 0.227 nan 8.150 nan 0.000 0.449 292 N N -0.010 118.647 118.700 -0.071 0.000 2.268 292 N HA 0.010 4.750 4.740 0.000 0.000 0.204 292 N C 0.104 175.585 175.510 -0.048 0.000 1.124 292 N CA 0.342 53.364 53.050 -0.047 0.000 0.838 292 N CB -0.270 38.198 38.487 -0.031 0.000 0.994 292 N HN 0.598 nan 8.380 nan 0.000 0.489 296 L N 0.202 121.338 121.223 -0.145 0.000 2.476 296 L HA 0.740 5.080 4.340 0.000 0.000 0.269 296 L C -0.508 176.302 176.870 -0.099 0.000 0.965 296 L CA 0.399 55.116 54.840 -0.204 0.000 0.845 296 L CB 1.934 43.732 42.059 -0.435 0.000 1.259 296 L HN 0.630 nan 8.230 nan 0.000 0.403 297 T N 1.876 116.395 114.554 -0.058 0.000 2.768 297 T HA 0.942 5.292 4.350 0.000 0.000 0.268 297 T C -0.647 174.135 174.700 0.136 0.000 0.969 297 T CA 0.298 62.450 62.100 0.086 0.000 1.008 297 T CB 1.251 70.160 68.868 0.068 0.000 1.371 297 T HN 0.937 nan 8.240 nan 0.000 0.587 298 S N 0.151 116.006 115.700 0.258 0.000 2.615 298 S HA 0.495 4.965 4.470 0.000 0.000 0.269 298 S C -1.708 173.097 174.600 0.341 0.000 1.161 298 S CA -0.887 57.497 58.200 0.308 0.000 0.817 298 S CB 1.521 64.948 63.200 0.379 0.000 1.131 298 S HN 0.978 nan 8.310 nan 0.000 0.467 299 H N 0.068 119.273 119.070 0.226 0.000 2.759 299 H HA 0.571 5.127 4.556 0.000 0.000 0.354 299 H C 0.130 175.601 175.328 0.239 0.000 1.074 299 H CA 0.726 56.889 56.048 0.193 0.000 1.226 299 H CB 1.162 31.026 29.762 0.169 0.000 1.648 299 H HN 1.899 nan 8.280 nan 0.000 0.529 300 G N 2.096 110.740 108.800 -0.260 0.000 2.733 300 G HA2 -0.091 3.869 3.960 0.000 0.000 0.686 300 G HA3 -0.091 3.869 3.960 0.000 0.000 0.686 300 G C 0.373 175.340 174.900 0.111 0.000 1.373 300 G CA -0.004 45.102 45.100 0.010 0.000 0.838 300 G HN 1.723 nan 8.290 nan 0.000 0.588 301 V N -1.748 118.199 119.914 0.055 0.000 5.720 301 V HA -0.316 3.805 4.120 0.000 0.000 0.167 301 V C 1.785 177.897 176.094 0.031 0.000 0.719 301 V CA 2.711 65.036 62.300 0.041 0.000 0.518 301 V CB -2.144 29.728 31.823 0.081 0.000 0.203 301 V HN 2.554 nan 8.190 nan 0.000 0.402 302 H N 0.013 119.077 119.070 -0.010 0.000 2.521 302 H HA -0.066 4.490 4.556 0.000 0.000 0.286 302 H C 1.395 176.739 175.328 0.026 0.000 1.034 302 H CA 1.428 57.480 56.048 0.007 0.000 1.278 302 H CB -0.082 29.683 29.762 0.005 0.000 1.386 302 H HN 0.684 nan 8.280 nan 0.000 0.567 303 D N 1.107 121.225 120.400 -0.470 0.000 2.144 303 D HA -0.056 4.584 4.640 0.000 0.000 0.200 303 D C 2.329 178.580 176.300 -0.081 0.000 0.978 303 D CA 0.828 54.657 54.000 -0.285 0.000 0.833 303 D CB 0.334 41.037 40.800 -0.162 0.000 0.961 303 D HN 0.436 nan 8.370 nan 0.000 0.470 304 L N 0.397 121.579 121.223 -0.068 0.000 2.168 304 L HA -0.033 4.307 4.340 0.000 0.000 0.203 304 L C 2.545 179.497 176.870 0.137 0.000 1.078 304 L CA 0.731 55.580 54.840 0.015 0.000 0.780 304 L CB -0.543 41.382 42.059 -0.223 0.000 0.939 304 L HN -0.099 nan 8.230 nan 0.000 0.451 305 T N -0.172 114.380 114.554 -0.003 0.000 2.759 305 T HA -0.216 4.134 4.350 0.000 0.000 0.269 305 T C 1.969 176.671 174.700 0.003 0.000 1.042 305 T CA 1.396 63.465 62.100 -0.052 0.000 1.140 305 T CB -0.335 68.516 68.868 -0.029 0.000 0.864 305 T HN 0.128 nan 8.240 nan 0.000 0.455 306 V N 1.738 121.651 119.914 -0.002 0.000 2.370 306 V HA -0.305 3.815 4.120 0.000 0.000 0.252 306 V C 2.380 178.427 176.094 -0.078 0.000 1.068 306 V CA 1.932 64.191 62.300 -0.069 0.000 1.061 306 V CB -0.552 31.169 31.823 -0.168 0.000 0.656 306 V HN 0.628 nan 8.190 nan 0.000 0.455 307 H N -0.197 118.944 119.070 0.118 0.000 2.389 307 H HA 0.008 4.564 4.556 0.000 0.000 0.299 307 H C 2.311 177.777 175.328 0.229 0.000 1.081 307 H CA 1.589 57.745 56.048 0.181 0.000 1.345 307 H CB -0.420 29.409 29.762 0.111 0.000 1.393 307 H HN 0.588 nan 8.280 nan 0.000 0.520 308 A N 1.174 124.135 122.820 0.235 0.000 1.855 308 A HA -0.073 4.247 4.320 0.000 0.000 0.215 308 A C 2.578 180.217 177.584 0.091 0.000 1.191 308 A CA 0.864 52.923 52.037 0.038 0.000 0.613 308 A CB -0.860 17.848 19.000 -0.488 0.000 0.829 308 A HN 0.275 nan 8.150 nan 0.000 0.442 309 L N -0.683 120.580 121.223 0.067 0.000 2.362 309 L HA -0.095 4.245 4.340 0.000 0.000 0.219 309 L C 2.656 179.582 176.870 0.093 0.000 1.134 309 L CA 0.646 55.538 54.840 0.087 0.000 0.807 309 L CB -0.343 41.765 42.059 0.082 0.000 0.927 309 L HN 0.457 nan 8.230 nan 0.000 0.447 310 A N -0.563 122.329 122.820 0.120 0.000 2.208 310 A HA -0.040 4.280 4.320 0.000 0.000 0.209 310 A C 2.128 179.909 177.584 0.328 0.000 1.161 310 A CA 1.031 53.141 52.037 0.123 0.000 0.782 310 A CB -0.178 18.778 19.000 -0.072 0.000 0.816 310 A HN 0.431 nan 8.150 nan 0.000 0.477 311 S N -0.742 115.154 115.700 0.327 0.000 2.554 311 S HA 0.373 4.843 4.470 0.000 0.000 0.226 311 S C 0.210 174.945 174.600 0.224 0.000 0.980 311 S CA 0.248 58.660 58.200 0.353 0.000 0.939 311 S CB -0.673 62.743 63.200 0.360 0.000 0.832 311 S HN 0.860 nan 8.310 nan 0.000 0.486 312 V N -1.746 118.237 119.914 0.115 0.000 2.769 312 V HA 0.688 4.808 4.120 0.000 0.000 0.312 312 V C -2.208 173.668 176.094 -0.363 0.000 1.061 312 V CA -2.225 60.067 62.300 -0.014 0.000 0.931 312 V CB 1.946 33.754 31.823 -0.025 0.000 1.010 312 V HN -0.047 nan 8.190 nan 0.000 0.433 313 P HA -0.038 nan 4.420 nan 0.000 0.227 313 P C 0.666 177.714 177.300 -0.420 0.000 1.161 313 P CA 1.230 63.698 63.100 -1.052 0.000 0.788 313 P CB -0.072 31.312 31.700 -0.526 0.000 0.822 314 H N -0.191 118.689 119.070 -0.317 0.000 2.568 314 H HA 0.306 4.862 4.556 0.000 0.000 0.302 314 H C 0.170 175.433 175.328 -0.109 0.000 1.065 314 H CA -0.802 55.143 56.048 -0.173 0.000 1.140 314 H CB -0.874 28.812 29.762 -0.127 0.000 1.474 314 H HN 0.022 nan 8.280 nan 0.000 0.545 315 R N -0.181 120.157 120.500 -0.270 0.000 2.539 315 R HA 0.475 4.815 4.340 0.000 0.000 0.275 315 R C 0.037 176.291 176.300 -0.076 0.000 1.077 315 R CA -0.413 55.575 56.100 -0.186 0.000 1.097 315 R CB 0.364 30.601 30.300 -0.106 0.000 1.018 315 R HN 0.125 nan 8.270 nan 0.000 0.483 316 T N 0.141 114.686 114.554 -0.014 0.000 2.724 316 T HA 0.436 4.786 4.350 0.000 0.000 0.274 316 T C -0.403 174.358 174.700 0.101 0.000 0.984 316 T CA -0.761 61.338 62.100 -0.001 0.000 1.024 316 T CB 0.131 69.074 68.868 0.125 0.000 1.320 316 T HN 0.367 nan 8.240 nan 0.000 0.555 320 A N 4.450 126.920 122.820 -0.583 0.000 2.357 320 A HA 0.744 5.064 4.320 0.000 0.000 0.295 320 A C -1.074 176.308 177.584 -0.337 0.000 1.121 320 A CA -0.501 51.197 52.037 -0.565 0.000 0.742 320 A CB 0.814 19.408 19.000 -0.675 0.000 1.181 320 A HN 0.666 nan 8.150 nan 0.000 0.454 326 H N 0.362 119.463 119.070 0.052 0.000 2.422 326 H HA -0.090 4.466 4.556 0.000 0.000 0.298 326 H C 2.024 177.307 175.328 -0.074 0.000 1.098 326 H CA 1.076 57.124 56.048 -0.000 0.000 1.315 326 H CB 0.440 30.212 29.762 0.017 0.000 1.382 326 H HN 0.486 nan 8.280 nan 0.000 0.523 327 A N 0.369 123.159 122.820 -0.051 0.000 2.178 327 A HA -0.078 4.242 4.320 0.000 0.000 0.218 327 A C 0.155 177.387 177.584 -0.586 0.000 1.157 327 A CA 0.905 52.714 52.037 -0.379 0.000 0.689 327 A CB -0.290 18.350 19.000 -0.600 0.000 0.787 327 A HN 0.276 nan 8.150 nan 0.000 0.465 331 E N 2.244 122.417 120.200 -0.044 0.000 2.593 331 E HA 0.535 4.885 4.350 0.000 0.000 0.232 331 E C -2.415 174.118 176.600 -0.112 0.000 1.026 331 E CA -1.608 54.752 56.400 -0.067 0.000 0.772 331 E CB 1.056 30.735 29.700 -0.034 0.000 1.310 331 E HN 0.515 nan 8.360 nan 0.000 0.413 335 V N 2.385 122.221 119.914 -0.131 0.000 2.408 335 V HA 0.544 4.664 4.120 0.000 0.000 0.267 335 V C 0.097 176.087 176.094 -0.174 0.000 1.047 335 V CA 0.283 62.443 62.300 -0.234 0.000 0.937 335 V CB 0.862 32.344 31.823 -0.568 0.000 0.999 335 V HN 0.869 nan 8.190 nan 0.000 0.472 336 T N 3.932 118.414 114.554 -0.120 0.000 2.840 336 T HA 0.337 4.687 4.350 0.000 0.000 0.287 336 T C -0.149 174.515 174.700 -0.059 0.000 0.991 336 T CA -0.451 61.602 62.100 -0.078 0.000 0.964 336 T CB 0.966 69.800 68.868 -0.056 0.000 0.954 336 T HN 0.780 nan 8.240 nan 0.000 0.438 337 D N 2.338 122.714 120.400 -0.041 0.000 2.708 337 D HA -0.199 4.441 4.640 0.000 0.000 0.236 337 D C 1.272 177.568 176.300 -0.006 0.000 1.146 337 D CA 1.650 55.641 54.000 -0.015 0.000 0.662 337 D CB -1.238 39.555 40.800 -0.012 0.000 1.059 337 D HN 1.288 nan 8.370 nan 0.000 0.428 338 G N -1.733 107.056 108.800 -0.019 0.000 2.168 338 G HA2 -0.362 3.598 3.960 0.000 0.000 0.263 338 G HA3 -0.362 3.598 3.960 0.000 0.000 0.263 338 G C 0.454 175.371 174.900 0.027 0.000 0.977 338 G CA 0.628 45.741 45.100 0.022 0.000 0.659 338 G HN 0.627 nan 8.290 nan 0.000 0.533 339 C N -1.169 118.115 119.300 -0.026 0.000 3.044 339 C HA 0.911 5.371 4.460 0.000 0.000 0.315 339 C C 0.380 175.338 174.990 -0.053 0.000 1.320 339 C CA -0.291 58.714 59.018 -0.021 0.000 1.582 339 C CB 1.740 29.466 27.740 -0.024 0.000 2.039 339 C HN 1.167 nan 8.230 nan 0.000 0.466 340 V N -0.714 119.177 119.914 -0.039 0.000 3.040 340 V HA 0.891 5.011 4.120 0.000 0.000 0.312 340 V C -0.541 175.505 176.094 -0.081 0.000 1.115 340 V CA -0.249 62.025 62.300 -0.042 0.000 0.998 340 V CB 1.828 33.661 31.823 0.018 0.000 1.042 340 V HN 0.803 nan 8.190 nan 0.000 0.433 341 S N 1.841 117.481 115.700 -0.099 0.000 2.478 341 S HA 0.803 5.273 4.470 0.000 0.000 0.312 341 S C 0.210 174.695 174.600 -0.191 0.000 1.094 341 S CA -0.090 58.012 58.200 -0.163 0.000 1.081 341 S CB 1.415 64.534 63.200 -0.133 0.000 1.007 341 S HN 1.552 nan 8.310 nan 0.000 0.475 342 A N 5.329 127.952 122.820 -0.328 0.000 2.520 342 A HA 0.445 4.766 4.320 0.000 0.000 0.245 342 A C -2.017 175.494 177.584 -0.122 0.000 1.072 342 A CA -0.890 50.929 52.037 -0.364 0.000 0.761 342 A CB -0.484 18.142 19.000 -0.623 0.000 1.004 342 A HN 0.523 nan 8.150 nan 0.000 0.499 343 P HA 0.148 nan 4.420 nan 0.000 0.274 343 P C -0.610 176.883 177.300 0.322 0.000 1.231 343 P CA -0.234 62.959 63.100 0.155 0.000 0.790 343 P CB 0.822 32.608 31.700 0.144 0.000 0.951 344 D N 1.196 121.747 120.400 0.252 0.000 2.319 344 D HA 0.069 4.709 4.640 0.000 0.000 0.230 344 D C 0.835 177.214 176.300 0.131 0.000 1.094 344 D CA 0.278 54.429 54.000 0.252 0.000 0.856 344 D CB 0.196 41.112 40.800 0.193 0.000 0.915 344 D HN 0.273 nan 8.370 nan 0.000 0.517 345 R N 1.147 121.723 120.500 0.127 0.000 2.641 345 R HA 0.211 4.551 4.340 0.000 0.000 0.269 345 R C -2.363 173.943 176.300 0.009 0.000 1.074 345 R CA -1.350 54.788 56.100 0.063 0.000 1.133 345 R CB 0.360 30.706 30.300 0.076 0.000 1.029 345 R HN -0.144 nan 8.270 nan 0.000 0.488 346 P HA 0.018 nan 4.420 nan 0.000 0.265 346 P C 0.009 177.235 177.300 -0.124 0.000 1.193 346 P CA 0.880 63.930 63.100 -0.083 0.000 0.765 346 P CB 0.818 32.480 31.700 -0.064 0.000 0.823 347 G N 2.880 111.560 108.800 -0.200 0.000 2.542 347 G HA2 -0.237 3.723 3.960 0.000 0.000 0.235 347 G HA3 -0.237 3.723 3.960 0.000 0.000 0.235 347 G C 0.753 175.448 174.900 -0.342 0.000 1.286 347 G CA 0.256 45.186 45.100 -0.282 0.000 0.904 347 G HN 0.753 nan 8.290 nan 0.000 0.577 348 H N 0.816 119.798 119.070 -0.147 0.000 2.548 348 H HA 0.335 4.891 4.556 0.000 0.000 0.265 348 H C 2.025 177.495 175.328 0.237 0.000 0.969 348 H CA 0.731 56.709 56.048 -0.116 0.000 1.155 348 H CB 0.095 29.954 29.762 0.162 0.000 1.394 348 H HN 2.344 nan 8.280 nan 0.000 0.570 349 G N 1.169 110.142 108.800 0.289 0.000 2.168 349 G HA2 -0.313 3.647 3.960 0.000 0.000 0.263 349 G HA3 -0.313 3.647 3.960 0.000 0.000 0.263 349 G C 0.117 175.214 174.900 0.329 0.000 0.977 349 G CA 0.389 45.657 45.100 0.280 0.000 0.659 349 G HN 0.348 nan 8.290 nan 0.000 0.533 350 V N 0.464 120.730 119.914 0.587 0.000 2.439 350 V HA 0.643 4.763 4.120 0.000 0.000 0.282 350 V C 0.353 176.645 176.094 0.330 0.000 1.039 350 V CA -0.582 61.932 62.300 0.356 0.000 0.913 350 V CB 1.864 33.801 31.823 0.189 0.000 0.983 350 V HN 0.297 nan 8.190 nan 0.000 0.460 351 V N 6.391 126.415 119.914 0.184 0.000 2.525 351 V HA 0.463 4.583 4.120 0.000 0.000 0.299 351 V C -0.337 175.786 176.094 0.048 0.000 1.034 351 V CA -0.465 61.925 62.300 0.149 0.000 0.863 351 V CB 1.779 33.674 31.823 0.119 0.000 0.999 351 V HN 0.631 nan 8.190 nan 0.000 0.423 352 L N 3.052 124.257 121.223 -0.030 0.000 2.343 352 L HA 0.553 4.893 4.340 0.000 0.000 0.275 352 L C 0.220 176.937 176.870 -0.255 0.000 1.056 352 L CA -0.540 54.148 54.840 -0.255 0.000 0.804 352 L CB 1.441 43.127 42.059 -0.621 0.000 1.203 352 L HN 0.570 nan 8.230 nan 0.000 0.440 353 D N 1.703 121.987 120.400 -0.194 0.000 2.470 353 D HA 0.060 4.700 4.640 0.000 0.000 0.226 353 D C 0.745 176.958 176.300 -0.146 0.000 1.196 353 D CA -0.081 53.872 54.000 -0.079 0.000 0.979 353 D CB 0.415 41.208 40.800 -0.012 0.000 1.059 353 D HN 0.288 nan 8.370 nan 0.000 0.515 354 F N 1.546 121.488 119.950 -0.013 0.000 2.269 354 F HA -0.115 4.412 4.527 0.000 0.000 0.301 354 F C 2.285 178.094 175.800 0.016 0.000 1.082 354 F CA 0.591 58.575 58.000 -0.026 0.000 1.360 354 F CB 0.177 39.195 39.000 0.029 0.000 1.041 354 F HN 0.321 nan 8.300 nan 0.000 0.512 355 E N 0.153 120.461 120.200 0.179 0.000 2.038 355 E HA -0.249 4.101 4.350 0.000 0.000 0.195 355 E C 2.316 178.974 176.600 0.097 0.000 1.000 355 E CA 1.189 57.665 56.400 0.126 0.000 0.803 355 E CB -0.549 29.205 29.700 0.090 0.000 0.750 355 E HN 0.395 nan 8.360 nan 0.000 0.448 356 R N 0.703 121.245 120.500 0.071 0.000 2.066 356 R HA -0.052 4.288 4.340 0.000 0.000 0.232 356 R C 2.691 179.031 176.300 0.066 0.000 1.131 356 R CA 0.825 56.974 56.100 0.080 0.000 0.955 356 R CB -0.300 30.061 30.300 0.103 0.000 0.851 356 R HN 0.105 nan 8.270 nan 0.000 0.432 357 L N 0.122 121.309 121.223 -0.060 0.000 2.081 357 L HA -0.131 4.209 4.340 0.000 0.000 0.212 357 L C 2.514 179.421 176.870 0.062 0.000 1.080 357 L CA 1.355 56.021 54.840 -0.290 0.000 0.754 357 L CB -0.806 40.710 42.059 -0.905 0.000 0.893 357 L HN 0.504 nan 8.230 nan 0.000 0.433 358 G N -0.173 108.744 108.800 0.196 0.000 2.517 358 G HA2 -0.333 3.627 3.960 0.000 0.000 0.222 358 G HA3 -0.333 3.627 3.960 0.000 0.000 0.222 358 G C 1.725 176.731 174.900 0.177 0.000 1.109 358 G CA 0.913 46.177 45.100 0.273 0.000 0.746 358 G HN 0.373 nan 8.290 nan 0.000 0.576 359 R N -0.158 120.416 120.500 0.124 0.000 2.189 359 R HA 0.188 4.528 4.340 0.000 0.000 0.218 359 R C 1.759 178.107 176.300 0.080 0.000 1.074 359 R CA 0.526 56.677 56.100 0.086 0.000 0.991 359 R CB -0.179 30.162 30.300 0.069 0.000 0.883 359 R HN 0.411 nan 8.270 nan 0.000 0.457 360 L N 0.820 122.107 121.223 0.107 0.000 2.640 360 L HA 0.339 4.679 4.340 0.000 0.000 0.230 360 L C 0.470 177.418 176.870 0.129 0.000 1.123 360 L CA -0.442 54.447 54.840 0.082 0.000 0.900 360 L CB 0.409 42.474 42.059 0.010 0.000 1.146 360 L HN 0.076 nan 8.230 nan 0.000 0.484 361 A N 1.101 124.026 122.820 0.175 0.000 2.537 361 A HA 0.287 4.607 4.320 0.000 0.000 0.260 361 A C -0.018 177.528 177.584 -0.062 0.000 1.082 361 A CA 0.392 52.413 52.037 -0.027 0.000 0.765 361 A CB 0.187 19.154 19.000 -0.056 0.000 1.019 361 A HN 0.056 nan 8.150 nan 0.000 0.507 362 V N 0.000 119.853 119.914 -0.101 0.000 2.409 362 V HA 0.000 4.120 4.120 0.000 0.000 0.244 362 V CA 0.000 62.260 62.300 -0.067 0.000 1.235 362 V CB 0.000 31.794 31.823 -0.049 0.000 1.184 362 V HN 0.000 nan 8.190 nan 0.000 0.556