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 1pv4_1_E DATA FIRST_RESID 2 DATA SEQUENCE NLTELKNTPV SELITLGENX GLENLARXRK QDIIFAILKQ HAKSGEDIFG DATA SEQUENCE DGVLEILQDG FGFLRSADSS YLAGPDDIYV SPSQIRRFNL RTGDTISGKI DATA SEQUENCE RPPKEGERYF ALLKVNEVNF DKPENXXNKI LFENLTPLHA NSRLRXXXXX DATA SEQUENCE GSTEDLTARV LDLASPIGRG QRGLIVAPPK AGKTXLLQNI AQSIAYNHPD DATA SEQUENCE CVLXVLLIDE RPEEVTEXQR LVKGEVVAST FDEPASRHVQ VAEXVIEKAK DATA SEQUENCE RLVEHKKDVI ILLDSITRLA RAYNTVVPAX XXXLTGGVDA NALHRPKRFF DATA SEQUENCE GAARNVEEGG SLTIIATALI DTGSKXDEVI YEEFKGTGNX ELHLSRKIAE DATA SEQUENCE KRVFPAIDYN RSGTRKEELL TTQEELQKXW ILRKIIHPXG EIDAXEFLIN DATA SEQUENCE KLAXTKTNDD FFEXXK 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.481 175.510 -0.049 0.000 1.280 2 N CA 0.000 53.034 53.050 -0.026 0.000 0.885 2 N CB 0.000 38.486 38.487 -0.001 0.000 1.341 3 L N 3.237 124.425 121.223 -0.057 0.000 1.997 3 L HA -0.235 4.107 4.340 0.005 0.000 0.227 3 L C 2.325 179.170 176.870 -0.043 0.000 1.087 3 L CA 3.037 57.831 54.840 -0.077 0.000 0.797 3 L CB -0.608 41.407 42.059 -0.074 0.000 0.902 3 L HN 0.760 nan 8.230 nan 0.000 0.441 4 T N -1.685 112.857 114.554 -0.020 0.000 2.788 4 T HA -0.205 4.148 4.350 0.005 0.000 0.268 4 T C 1.677 176.366 174.700 -0.018 0.000 1.044 4 T CA 1.799 63.892 62.100 -0.012 0.000 1.139 4 T CB -0.371 68.496 68.868 -0.001 0.000 0.867 4 T HN 0.585 nan 8.240 nan 0.000 0.454 5 E N 0.213 120.399 120.200 -0.024 0.000 2.204 5 E HA 0.025 4.377 4.350 0.005 0.000 0.194 5 E C 2.257 178.840 176.600 -0.028 0.000 0.989 5 E CA 0.594 56.979 56.400 -0.025 0.000 0.824 5 E CB -0.135 29.548 29.700 -0.028 0.000 0.756 5 E HN 0.443 nan 8.360 nan 0.000 0.477 6 L N 0.857 122.057 121.223 -0.038 0.000 2.093 6 L HA -0.164 4.179 4.340 0.005 0.000 0.208 6 L C 2.178 179.032 176.870 -0.027 0.000 1.085 6 L CA 1.252 56.068 54.840 -0.041 0.000 0.755 6 L CB -0.105 41.914 42.059 -0.066 0.000 0.904 6 L HN 0.083 nan 8.230 nan 0.000 0.435 7 K N -0.422 119.964 120.400 -0.023 0.000 2.228 7 K HA -0.063 4.259 4.320 0.005 0.000 0.202 7 K C 1.134 177.724 176.600 -0.017 0.000 1.051 7 K CA 0.641 56.918 56.287 -0.016 0.000 0.960 7 K CB 0.058 32.551 32.500 -0.013 0.000 0.743 7 K HN 0.265 nan 8.250 nan 0.000 0.458 8 N N 1.122 119.811 118.700 -0.018 0.000 2.314 8 N HA -0.046 4.697 4.740 0.005 0.000 0.200 8 N C 0.011 175.512 175.510 -0.015 0.000 1.135 8 N CA 0.355 53.395 53.050 -0.018 0.000 0.835 8 N CB 0.606 39.083 38.487 -0.016 0.000 0.989 8 N HN 0.151 nan 8.380 nan 0.000 0.478 9 T N -0.393 114.153 114.554 -0.014 0.000 2.867 9 T HA 0.472 4.825 4.350 0.005 0.000 0.282 9 T C -2.855 171.840 174.700 -0.009 0.000 1.000 9 T CA -2.106 59.987 62.100 -0.011 0.000 1.042 9 T CB 1.947 70.808 68.868 -0.011 0.000 0.973 9 T HN -0.196 nan 8.240 nan 0.000 0.465 10 P HA 0.098 nan 4.420 nan 0.000 0.268 10 P C 1.300 178.599 177.300 -0.003 0.000 1.205 10 P CA -0.475 62.621 63.100 -0.006 0.000 0.771 10 P CB 0.473 32.170 31.700 -0.005 0.000 0.858 11 V N 2.191 122.104 119.914 -0.002 0.000 2.252 11 V HA -0.323 3.800 4.120 0.005 0.000 0.249 11 V C 2.328 178.424 176.094 0.004 0.000 1.056 11 V CA 2.768 65.069 62.300 0.002 0.000 1.022 11 V CB -1.891 29.933 31.823 0.001 0.000 0.641 11 V HN 0.716 nan 8.190 nan 0.000 0.445 12 S N 0.329 116.030 115.700 0.002 0.000 2.359 12 S HA -0.298 4.175 4.470 0.005 0.000 0.224 12 S C 1.841 176.444 174.600 0.004 0.000 1.035 12 S CA 1.843 60.045 58.200 0.003 0.000 1.018 12 S CB -0.712 62.489 63.200 0.002 0.000 0.876 12 S HN 0.723 nan 8.310 nan 0.000 0.448 13 E N 1.438 121.639 120.200 0.003 0.000 2.058 13 E HA -0.111 4.241 4.350 0.005 0.000 0.194 13 E C 2.180 178.783 176.600 0.006 0.000 0.997 13 E CA 1.448 57.850 56.400 0.003 0.000 0.801 13 E CB -0.476 29.224 29.700 0.000 0.000 0.746 13 E HN 0.526 nan 8.360 nan 0.000 0.450 14 L N 0.603 121.829 121.223 0.005 0.000 2.131 14 L HA -0.176 4.166 4.340 0.005 0.000 0.210 14 L C 2.388 179.267 176.870 0.015 0.000 1.092 14 L CA 0.659 55.504 54.840 0.009 0.000 0.759 14 L CB -0.276 41.788 42.059 0.009 0.000 0.903 14 L HN 0.143 nan 8.230 nan 0.000 0.435 15 I N -0.447 120.131 120.570 0.013 0.000 2.110 15 I HA -0.317 3.856 4.170 0.005 0.000 0.236 15 I C 2.823 178.950 176.117 0.016 0.000 1.068 15 I CA 1.977 63.287 61.300 0.016 0.000 1.333 15 I CB -0.659 37.348 38.000 0.013 0.000 1.054 15 I HN 0.356 nan 8.210 nan 0.000 0.402 16 T N 0.645 115.207 114.554 0.012 0.000 2.737 16 T HA -0.247 4.106 4.350 0.005 0.000 0.269 16 T C 1.988 176.698 174.700 0.016 0.000 1.040 16 T CA 1.453 63.561 62.100 0.013 0.000 1.142 16 T CB -0.629 68.245 68.868 0.010 0.000 0.861 16 T HN 0.309 nan 8.240 nan 0.000 0.456 17 L N 0.571 121.803 121.223 0.016 0.000 1.989 17 L HA 0.047 4.389 4.340 0.005 0.000 0.211 17 L C 2.993 179.880 176.870 0.028 0.000 1.071 17 L CA 1.965 56.817 54.840 0.021 0.000 0.749 17 L CB -1.040 41.029 42.059 0.016 0.000 0.890 17 L HN 0.539 nan 8.230 nan 0.000 0.431 18 G N -1.371 107.447 108.800 0.029 0.000 2.422 18 G HA2 -0.224 3.739 3.960 0.005 0.000 0.218 18 G HA3 -0.224 3.739 3.960 0.005 0.000 0.218 18 G C 1.339 176.258 174.900 0.032 0.000 1.140 18 G CA 0.544 45.666 45.100 0.036 0.000 0.775 18 G HN 0.459 nan 8.290 nan 0.000 0.545 19 E N 0.527 120.742 120.200 0.025 0.000 2.106 19 E HA -0.064 4.289 4.350 0.005 0.000 0.192 19 E C 0.874 177.485 176.600 0.020 0.000 0.984 19 E CA 0.106 56.519 56.400 0.021 0.000 0.806 19 E CB -0.013 29.697 29.700 0.017 0.000 0.750 19 E HN 0.305 nan 8.360 nan 0.000 0.458 23 L N 1.424 122.662 121.223 0.024 0.000 2.278 23 L HA 0.398 4.740 4.340 0.005 0.000 0.287 23 L C 0.378 177.263 176.870 0.025 0.000 1.072 23 L CA -0.589 54.268 54.840 0.029 0.000 0.819 23 L CB 1.265 43.347 42.059 0.038 0.000 1.176 23 L HN 0.145 nan 8.230 nan 0.000 0.435 24 E N 3.847 124.061 120.200 0.023 0.000 2.351 24 E HA -0.003 4.350 4.350 0.005 0.000 0.266 24 E C -0.264 176.348 176.600 0.021 0.000 1.031 24 E CA -0.218 56.193 56.400 0.019 0.000 0.911 24 E CB 0.279 29.989 29.700 0.016 0.000 0.986 24 E HN 0.357 nan 8.360 nan 0.000 0.446 25 N N 3.732 122.442 118.700 0.017 0.000 1.763 25 N HA -0.202 4.540 4.740 0.005 0.000 0.337 25 N C 0.131 175.653 175.510 0.019 0.000 1.240 25 N CA 0.977 54.037 53.050 0.017 0.000 0.785 25 N CB 0.296 38.790 38.487 0.013 0.000 1.003 25 N HN 0.520 nan 8.380 nan 0.000 0.508 26 L N 0.657 121.892 121.223 0.021 0.000 3.039 26 L HA 0.186 4.529 4.340 0.005 0.000 0.269 26 L C 2.040 178.921 176.870 0.018 0.000 1.169 26 L CA -0.004 54.851 54.840 0.024 0.000 0.986 26 L CB -0.073 42.006 42.059 0.033 0.000 1.377 26 L HN 0.549 nan 8.230 nan 0.000 0.575 27 A N 0.639 123.468 122.820 0.014 0.000 2.067 27 A HA -0.194 4.129 4.320 0.005 0.000 0.224 27 A C 1.698 179.286 177.584 0.007 0.000 1.172 27 A CA 1.534 53.578 52.037 0.010 0.000 0.662 27 A CB -0.426 18.579 19.000 0.008 0.000 0.814 27 A HN 0.264 nan 8.150 nan 0.000 0.468 31 K N 1.403 121.808 120.400 0.009 0.000 2.169 31 K HA -0.331 3.991 4.320 0.005 0.000 0.213 31 K C 1.022 177.640 176.600 0.030 0.000 1.050 31 K CA 2.322 58.617 56.287 0.014 0.000 0.935 31 K CB 0.182 32.684 32.500 0.003 0.000 0.722 31 K HN 0.449 nan 8.250 nan 0.000 0.468 32 Q N -0.079 119.741 119.800 0.032 0.000 2.245 32 Q HA -0.060 4.283 4.340 0.005 0.000 0.201 32 Q C 1.659 177.714 176.000 0.092 0.000 0.955 32 Q CA 1.214 57.052 55.803 0.059 0.000 0.870 32 Q CB 0.091 28.856 28.738 0.046 0.000 0.945 32 Q HN 0.302 nan 8.270 nan 0.000 0.461 33 D N 0.051 120.487 120.400 0.060 0.000 2.123 33 D HA -0.046 4.597 4.640 0.005 0.000 0.200 33 D C 1.752 178.133 176.300 0.134 0.000 0.976 33 D CA 0.733 54.775 54.000 0.071 0.000 0.831 33 D CB 0.014 40.823 40.800 0.015 0.000 0.974 33 D HN 0.228 nan 8.370 nan 0.000 0.469 34 I N 0.741 121.365 120.570 0.091 0.000 2.163 34 I HA -0.260 3.913 4.170 0.005 0.000 0.243 34 I C 2.334 178.514 176.117 0.105 0.000 1.085 34 I CA 0.806 62.158 61.300 0.086 0.000 1.347 34 I CB -0.166 37.865 38.000 0.051 0.000 1.044 34 I HN -0.071 nan 8.210 nan 0.000 0.408 35 I N -0.119 120.510 120.570 0.098 0.000 2.264 35 I HA -0.341 3.832 4.170 0.005 0.000 0.248 35 I C 2.354 178.544 176.117 0.122 0.000 1.111 35 I CA 1.684 63.031 61.300 0.079 0.000 1.382 35 I CB -0.290 37.745 38.000 0.058 0.000 1.060 35 I HN 0.169 nan 8.210 nan 0.000 0.418 36 F N 0.973 120.957 119.950 0.056 0.000 2.163 36 F HA -0.128 4.402 4.527 0.005 0.000 0.297 36 F C 2.435 178.332 175.800 0.162 0.000 1.094 36 F CA 1.200 59.280 58.000 0.135 0.000 1.290 36 F CB -0.262 38.829 39.000 0.150 0.000 1.017 36 F HN 0.003 nan 8.300 nan 0.000 0.483 37 A N 1.086 124.108 122.820 0.337 0.000 1.865 37 A HA -0.212 4.111 4.320 0.005 0.000 0.217 37 A C 2.226 179.869 177.584 0.097 0.000 1.191 37 A CA 2.221 54.381 52.037 0.205 0.000 0.623 37 A CB -1.355 17.745 19.000 0.167 0.000 0.826 37 A HN 0.495 nan 8.150 nan 0.000 0.444 38 I N -0.580 120.037 120.570 0.078 0.000 2.264 38 I HA -0.276 3.897 4.170 0.005 0.000 0.248 38 I C 2.432 178.570 176.117 0.035 0.000 1.111 38 I CA 1.148 62.478 61.300 0.051 0.000 1.382 38 I CB -0.254 37.763 38.000 0.028 0.000 1.060 38 I HN 0.314 nan 8.210 nan 0.000 0.418 39 L N 0.115 121.317 121.223 -0.035 0.000 2.072 39 L HA -0.187 4.155 4.340 0.005 0.000 0.205 39 L C 2.600 179.573 176.870 0.171 0.000 1.079 39 L CA 1.276 56.053 54.840 -0.104 0.000 0.752 39 L CB -0.391 41.339 42.059 -0.549 0.000 0.906 39 L HN 0.142 nan 8.230 nan 0.000 0.436 40 K N -0.519 119.945 120.400 0.107 0.000 2.009 40 K HA -0.224 4.099 4.320 0.005 0.000 0.210 40 K C 2.175 178.809 176.600 0.057 0.000 1.049 40 K CA 1.385 57.687 56.287 0.025 0.000 0.929 40 K CB 0.013 32.443 32.500 -0.116 0.000 0.714 40 K HN 0.209 nan 8.250 nan 0.000 0.440 41 Q N -0.378 119.461 119.800 0.064 0.000 2.291 41 Q HA -0.142 4.201 4.340 0.005 0.000 0.205 41 Q C 1.289 177.324 176.000 0.059 0.000 0.970 41 Q CA 1.002 56.836 55.803 0.051 0.000 0.876 41 Q CB -0.046 28.722 28.738 0.050 0.000 0.935 41 Q HN 0.429 nan 8.270 nan 0.000 0.455 42 H N -0.084 118.996 119.070 0.017 0.000 2.607 42 H HA 0.234 4.793 4.556 0.004 0.000 0.288 42 H C 1.075 176.419 175.328 0.027 0.000 1.058 42 H CA 0.337 56.393 56.048 0.014 0.000 1.178 42 H CB 0.262 30.023 29.762 -0.002 0.000 1.340 42 H HN 0.151 nan 8.280 nan 0.000 0.591 43 A N 0.666 123.528 122.820 0.071 0.000 2.125 43 A HA -0.123 4.200 4.320 0.005 0.000 0.219 43 A C 0.683 178.265 177.584 -0.004 0.000 1.156 43 A CA 0.804 52.871 52.037 0.050 0.000 0.671 43 A CB -0.049 18.954 19.000 0.006 0.000 0.794 43 A HN 0.358 nan 8.150 nan 0.000 0.459 44 K N 0.341 120.694 120.400 -0.078 0.000 2.463 44 K HA 0.513 4.835 4.320 0.005 0.000 0.255 44 K C -0.095 176.376 176.600 -0.214 0.000 0.942 44 K CA -0.058 56.170 56.287 -0.099 0.000 0.814 44 K CB 1.994 34.445 32.500 -0.082 0.000 1.122 44 K HN 0.169 nan 8.250 nan 0.000 0.425 45 S N 0.742 116.355 115.700 -0.145 0.000 2.552 45 S HA 0.436 4.909 4.470 0.005 0.000 0.271 45 S C 1.052 175.652 174.600 0.000 0.000 1.168 45 S CA -0.265 57.908 58.200 -0.044 0.000 1.026 45 S CB 0.673 63.861 63.200 -0.019 0.000 1.120 45 S HN 0.688 nan 8.310 nan 0.000 0.514 46 G N -0.717 108.081 108.800 -0.003 0.000 2.724 46 G HA2 0.204 4.167 3.960 0.005 0.000 0.205 46 G HA3 0.204 4.167 3.960 0.005 0.000 0.205 46 G C 0.638 175.514 174.900 -0.039 0.000 1.112 46 G CA -0.175 44.919 45.100 -0.009 0.000 0.793 46 G HN 0.638 nan 8.290 nan 0.000 0.526 47 E N 0.533 120.706 120.200 -0.045 0.000 2.474 47 E HA 0.132 4.485 4.350 0.005 0.000 0.195 47 E C 0.379 176.879 176.600 -0.167 0.000 1.039 47 E CA -0.015 56.322 56.400 -0.105 0.000 0.881 47 E CB 0.627 30.300 29.700 -0.046 0.000 0.970 47 E HN 0.121 nan 8.360 nan 0.000 0.486 48 D N 0.585 120.943 120.400 -0.071 0.000 2.738 48 D HA 0.169 4.812 4.640 0.005 0.000 0.246 48 D C -0.689 175.575 176.300 -0.059 0.000 1.270 48 D CA -0.027 53.970 54.000 -0.006 0.000 0.833 48 D CB 0.126 41.010 40.800 0.140 0.000 1.040 48 D HN 0.126 nan 8.370 nan 0.000 0.487 49 I N 1.490 121.916 120.570 -0.240 0.000 2.466 49 I HA 0.229 4.402 4.170 0.005 0.000 0.279 49 I C -0.830 175.096 176.117 -0.319 0.000 1.033 49 I CA -0.600 60.582 61.300 -0.196 0.000 1.123 49 I CB 0.798 38.752 38.000 -0.077 0.000 1.237 49 I HN -0.227 nan 8.210 nan 0.000 0.460 50 F N 3.600 123.517 119.950 -0.055 0.000 2.420 50 F HA 0.681 5.211 4.527 0.005 0.000 0.342 50 F C 0.902 176.662 175.800 -0.066 0.000 1.113 50 F CA -0.463 57.508 58.000 -0.048 0.000 1.059 50 F CB 1.998 40.972 39.000 -0.044 0.000 1.128 50 F HN 0.305 nan 8.300 nan 0.000 0.475 51 G N 1.800 110.680 108.800 0.133 0.000 2.498 51 G HA2 0.633 4.596 3.960 0.005 0.000 0.312 51 G HA3 0.633 4.596 3.960 0.005 0.000 0.312 51 G C -1.924 173.004 174.900 0.047 0.000 1.230 51 G CA -0.644 44.491 45.100 0.057 0.000 0.968 51 G HN 0.610 nan 8.290 nan 0.000 0.481 52 D N -0.819 119.594 120.400 0.021 0.000 2.602 52 D HA 0.694 5.337 4.640 0.005 0.000 0.236 52 D C -0.189 176.119 176.300 0.014 0.000 1.209 52 D CA -0.564 53.432 54.000 -0.006 0.000 0.831 52 D CB 1.937 42.722 40.800 -0.025 0.000 1.478 52 D HN 1.098 nan 8.370 nan 0.000 0.438 53 G N -0.659 108.144 108.800 0.005 0.000 2.451 53 G HA2 0.415 4.378 3.960 0.005 0.000 0.292 53 G HA3 0.415 4.378 3.960 0.005 0.000 0.292 53 G C -1.604 173.319 174.900 0.038 0.000 1.427 53 G CA -0.686 44.447 45.100 0.054 0.000 0.792 53 G HN 0.419 nan 8.290 nan 0.000 0.498 54 V N 0.570 120.540 119.914 0.094 0.000 2.546 54 V HA 0.480 4.603 4.120 0.005 0.000 0.284 54 V C 0.188 176.268 176.094 -0.024 0.000 1.050 54 V CA -0.544 61.762 62.300 0.009 0.000 0.981 54 V CB 1.373 33.159 31.823 -0.061 0.000 0.990 54 V HN 0.720 nan 8.190 nan 0.000 0.474 55 L N 4.793 125.983 121.223 -0.056 0.000 2.290 55 L HA 0.437 4.780 4.340 0.005 0.000 0.284 55 L C 0.060 176.893 176.870 -0.061 0.000 1.078 55 L CA 0.463 55.273 54.840 -0.050 0.000 0.815 55 L CB 0.903 42.923 42.059 -0.064 0.000 1.162 55 L HN 0.788 nan 8.230 nan 0.000 0.435 56 E N 5.468 125.650 120.200 -0.031 0.000 2.129 56 E HA 0.338 4.691 4.350 0.005 0.000 0.268 56 E C -1.101 175.463 176.600 -0.060 0.000 0.900 56 E CA -0.526 55.852 56.400 -0.038 0.000 0.755 56 E CB 0.856 30.552 29.700 -0.008 0.000 1.117 56 E HN 0.662 nan 8.360 nan 0.000 0.410 57 I N 5.860 126.374 120.570 -0.093 0.000 2.291 57 I HA 0.100 4.273 4.170 0.005 0.000 0.292 57 I C 0.021 176.029 176.117 -0.183 0.000 1.064 57 I CA -0.585 60.624 61.300 -0.151 0.000 1.269 57 I CB 0.485 38.418 38.000 -0.111 0.000 1.418 57 I HN 0.433 nan 8.210 nan 0.000 0.485 58 L N 6.031 127.062 121.223 -0.320 0.000 2.464 58 L HA 0.046 4.388 4.340 0.005 0.000 0.264 58 L C 1.430 178.143 176.870 -0.262 0.000 1.199 58 L CA 0.477 55.122 54.840 -0.325 0.000 0.818 58 L CB 0.511 42.261 42.059 -0.516 0.000 1.102 58 L HN 0.584 nan 8.230 nan 0.000 0.473 59 Q N 0.853 120.569 119.800 -0.140 0.000 2.226 59 Q HA -0.183 4.160 4.340 0.005 0.000 0.204 59 Q C 1.040 177.024 176.000 -0.026 0.000 0.975 59 Q CA 1.773 57.538 55.803 -0.063 0.000 0.866 59 Q CB -0.240 28.486 28.738 -0.021 0.000 0.915 59 Q HN 0.745 nan 8.270 nan 0.000 0.440 60 D N -1.166 119.228 120.400 -0.011 0.000 2.403 60 D HA 0.029 4.672 4.640 0.005 0.000 0.227 60 D C 0.980 177.397 176.300 0.194 0.000 0.995 60 D CA 1.214 55.307 54.000 0.156 0.000 0.928 60 D CB -0.126 40.925 40.800 0.419 0.000 0.887 60 D HN 0.513 nan 8.370 nan 0.000 0.529 61 G N -0.502 108.321 108.800 0.038 0.000 2.238 61 G HA2 -0.230 3.733 3.960 0.005 0.000 0.217 61 G HA3 -0.230 3.733 3.960 0.005 0.000 0.217 61 G C 0.370 175.302 174.900 0.053 0.000 0.996 61 G CA 0.018 45.152 45.100 0.057 0.000 0.632 61 G HN 0.402 nan 8.290 nan 0.000 0.503 62 F N 0.668 120.582 119.950 -0.059 0.000 2.411 62 F HA 0.880 5.409 4.527 0.003 0.000 0.324 62 F C 0.624 176.276 175.800 -0.247 0.000 1.086 62 F CA -0.695 57.194 58.000 -0.184 0.000 1.028 62 F CB 1.356 40.273 39.000 -0.139 0.000 1.284 62 F HN 0.435 nan 8.300 nan 0.000 0.501 63 G N -0.036 108.519 108.800 -0.408 0.000 2.725 63 G HA2 0.664 4.627 3.960 0.005 0.000 0.288 63 G HA3 0.664 4.627 3.960 0.005 0.000 0.288 63 G C -2.389 172.147 174.900 -0.607 0.000 1.399 63 G CA -0.977 43.872 45.100 -0.417 0.000 0.859 63 G HN 0.573 nan 8.290 nan 0.000 0.479 64 F N -0.380 119.505 119.950 -0.109 0.000 2.540 64 F HA 0.492 5.021 4.527 0.003 0.000 0.317 64 F C 0.206 175.976 175.800 -0.050 0.000 1.104 64 F CA -0.730 57.232 58.000 -0.063 0.000 0.913 64 F CB 2.350 41.318 39.000 -0.053 0.000 1.170 64 F HN 0.100 nan 8.300 nan 0.000 0.450 65 L N 4.518 125.828 121.223 0.143 0.000 2.315 65 L HA 0.464 4.807 4.340 0.005 0.000 0.283 65 L C -0.014 176.948 176.870 0.153 0.000 1.089 65 L CA -0.204 54.695 54.840 0.099 0.000 0.833 65 L CB 0.510 42.600 42.059 0.052 0.000 1.170 65 L HN 0.626 nan 8.230 nan 0.000 0.442 66 R N 1.511 122.102 120.500 0.152 0.000 2.720 66 R HA 0.512 4.855 4.340 0.005 0.000 0.272 66 R C -0.359 176.106 176.300 0.276 0.000 0.991 66 R CA -0.648 55.570 56.100 0.197 0.000 1.010 66 R CB 1.922 32.341 30.300 0.199 0.000 1.141 66 R HN 0.663 nan 8.270 nan 0.000 0.494 67 S N 0.030 115.853 115.700 0.205 0.000 2.462 67 S HA 0.380 4.852 4.470 0.005 0.000 0.294 67 S C 0.707 175.227 174.600 -0.134 0.000 1.144 67 S CA -0.690 57.563 58.200 0.088 0.000 1.088 67 S CB 1.917 65.135 63.200 0.029 0.000 1.009 67 S HN 0.742 nan 8.310 nan 0.000 0.484 68 A N 1.833 124.516 122.820 -0.228 0.000 2.066 68 A HA -0.077 4.246 4.320 0.005 0.000 0.218 68 A C 1.813 179.173 177.584 -0.373 0.000 1.157 68 A CA 1.322 52.994 52.037 -0.609 0.000 0.670 68 A CB -0.614 18.217 19.000 -0.281 0.000 0.804 68 A HN 0.968 nan 8.150 nan 0.000 0.453 69 D N -0.639 119.647 120.400 -0.189 0.000 2.363 69 D HA 0.002 4.645 4.640 0.005 0.000 0.220 69 D C 0.987 177.213 176.300 -0.122 0.000 0.994 69 D CA 1.175 55.100 54.000 -0.126 0.000 0.890 69 D CB -0.074 40.685 40.800 -0.069 0.000 0.906 69 D HN 0.270 nan 8.370 nan 0.000 0.530 70 S N -0.650 114.959 115.700 -0.150 0.000 2.539 70 S HA 0.103 4.575 4.470 0.005 0.000 0.221 70 S C 0.333 174.848 174.600 -0.142 0.000 0.987 70 S CA -0.095 58.041 58.200 -0.108 0.000 0.929 70 S CB 0.286 63.452 63.200 -0.057 0.000 0.832 70 S HN 0.214 nan 8.310 nan 0.000 0.492 71 S N 1.145 116.677 115.700 -0.279 0.000 3.698 71 S HA -0.211 4.262 4.470 0.005 0.000 0.338 71 S C -0.363 174.146 174.600 -0.153 0.000 1.089 71 S CA 0.560 58.579 58.200 -0.301 0.000 0.991 71 S CB -1.846 61.290 63.200 -0.108 0.000 0.909 71 S HN 0.613 nan 8.310 nan 0.000 0.485 72 Y N -3.959 116.345 120.300 0.007 0.000 3.825 72 Y HA -0.230 4.323 4.550 0.004 0.000 0.221 72 Y C 0.403 176.296 175.900 -0.012 0.000 1.195 72 Y CA 0.546 58.648 58.100 0.005 0.000 1.699 72 Y CB -2.022 36.447 38.460 0.014 0.000 1.531 72 Y HN 0.600 nan 8.280 nan 0.000 0.640 73 L N 0.939 122.206 121.223 0.074 0.000 2.315 73 L HA 0.713 5.056 4.340 0.005 0.000 0.283 73 L C 0.846 177.722 176.870 0.010 0.000 1.089 73 L CA -0.455 54.401 54.840 0.026 0.000 0.833 73 L CB 0.596 42.649 42.059 -0.010 0.000 1.170 73 L HN 0.284 nan 8.230 nan 0.000 0.442 74 A N 4.167 126.976 122.820 -0.018 0.000 2.591 74 A HA 0.439 4.761 4.320 0.005 0.000 0.244 74 A C 0.664 178.221 177.584 -0.044 0.000 1.031 74 A CA 0.904 52.897 52.037 -0.073 0.000 0.767 74 A CB -1.007 17.921 19.000 -0.119 0.000 0.942 74 A HN 1.179 nan 8.150 nan 0.000 0.514 75 G N 2.022 110.807 108.800 -0.025 0.000 2.687 75 G HA2 0.578 4.541 3.960 0.005 0.000 0.291 75 G HA3 0.578 4.541 3.960 0.005 0.000 0.291 75 G C -2.397 172.566 174.900 0.105 0.000 1.420 75 G CA -0.481 44.633 45.100 0.024 0.000 0.796 75 G HN 0.278 nan 8.290 nan 0.000 0.485 76 P HA -0.043 nan 4.420 nan 0.000 0.214 76 P C 1.040 178.566 177.300 0.377 0.000 1.163 76 P CA 1.640 64.814 63.100 0.122 0.000 0.889 76 P CB 0.105 31.750 31.700 -0.093 0.000 0.790 77 D N -1.447 119.154 120.400 0.335 0.000 2.332 77 D HA -0.027 4.616 4.640 0.005 0.000 0.244 77 D C -0.163 176.307 176.300 0.282 0.000 1.136 77 D CA 0.085 54.306 54.000 0.369 0.000 0.884 77 D CB -1.147 39.782 40.800 0.215 0.000 0.906 77 D HN 0.087 nan 8.370 nan 0.000 0.520 78 D N 0.631 121.206 120.400 0.293 0.000 2.423 78 D HA 0.137 4.780 4.640 0.005 0.000 0.238 78 D C 0.519 177.056 176.300 0.394 0.000 1.142 78 D CA 0.009 54.164 54.000 0.258 0.000 0.884 78 D CB 1.030 41.898 40.800 0.112 0.000 1.199 78 D HN 0.198 nan 8.370 nan 0.000 0.438 79 I N 2.213 122.986 120.570 0.339 0.000 2.353 79 I HA 0.088 4.260 4.170 0.005 0.000 0.293 79 I C 0.035 176.372 176.117 0.365 0.000 0.992 79 I CA -0.936 60.577 61.300 0.355 0.000 1.268 79 I CB 0.760 38.883 38.000 0.206 0.000 1.387 79 I HN 0.259 nan 8.210 nan 0.000 0.478 80 Y N 6.895 127.337 120.300 0.236 0.000 2.425 80 Y HA 0.397 4.950 4.550 0.004 0.000 0.331 80 Y C -0.541 175.307 175.900 -0.087 0.000 1.157 80 Y CA -0.058 58.007 58.100 -0.058 0.000 1.372 80 Y CB 0.761 39.242 38.460 0.035 0.000 1.253 80 Y HN 0.259 nan 8.280 nan 0.000 0.536 81 V N 6.536 125.840 119.914 -1.017 0.000 2.531 81 V HA 0.291 4.414 4.120 0.005 0.000 0.301 81 V C -0.617 174.902 176.094 -0.958 0.000 1.034 81 V CA -0.735 61.142 62.300 -0.705 0.000 0.865 81 V CB 1.764 33.371 31.823 -0.361 0.000 0.995 81 V HN 0.915 nan 8.190 nan 0.000 0.424 82 S N 5.228 120.599 115.700 -0.549 0.000 2.584 82 S HA 0.417 4.890 4.470 0.005 0.000 0.273 82 S C -1.766 172.777 174.600 -0.095 0.000 1.311 82 S CA -1.049 57.002 58.200 -0.248 0.000 1.034 82 S CB 1.556 64.775 63.200 0.032 0.000 0.939 82 S HN 0.482 nan 8.310 nan 0.000 0.513 83 P HA -0.175 nan 4.420 nan 0.000 0.216 83 P C 1.712 179.027 177.300 0.024 0.000 1.157 83 P CA 2.048 65.164 63.100 0.027 0.000 0.880 83 P CB -0.244 31.497 31.700 0.068 0.000 0.791 84 S N -0.773 114.949 115.700 0.036 0.000 2.382 84 S HA -0.235 4.237 4.470 0.005 0.000 0.228 84 S C 2.011 176.642 174.600 0.053 0.000 1.027 84 S CA 1.151 59.372 58.200 0.035 0.000 0.991 84 S CB -1.229 61.994 63.200 0.038 0.000 0.823 84 S HN 0.276 nan 8.310 nan 0.000 0.469 85 Q N 0.680 120.523 119.800 0.071 0.000 2.079 85 Q HA 0.091 4.434 4.340 0.005 0.000 0.200 85 Q C 2.226 178.330 176.000 0.174 0.000 0.974 85 Q CA 1.240 57.137 55.803 0.157 0.000 0.840 85 Q CB -0.397 28.397 28.738 0.093 0.000 0.898 85 Q HN 0.514 nan 8.270 nan 0.000 0.430 86 I N 0.504 121.110 120.570 0.061 0.000 2.194 86 I HA -0.341 3.832 4.170 0.005 0.000 0.246 86 I C 2.215 178.373 176.117 0.068 0.000 1.093 86 I CA 1.490 62.817 61.300 0.045 0.000 1.355 86 I CB -0.013 37.981 38.000 -0.011 0.000 1.046 86 I HN 0.131 nan 8.210 nan 0.000 0.413 87 R N -0.485 120.042 120.500 0.044 0.000 2.140 87 R HA -0.042 4.300 4.340 0.005 0.000 0.213 87 R C 2.291 178.579 176.300 -0.021 0.000 1.059 87 R CA 0.550 56.660 56.100 0.016 0.000 1.000 87 R CB -0.250 30.052 30.300 0.003 0.000 0.910 87 R HN 0.172 nan 8.270 nan 0.000 0.455 88 R N 0.301 120.769 120.500 -0.053 0.000 2.189 88 R HA -0.056 4.286 4.340 0.005 0.000 0.223 88 R C 0.581 176.621 176.300 -0.434 0.000 1.092 88 R CA 1.460 57.410 56.100 -0.250 0.000 0.989 88 R CB 0.010 30.113 30.300 -0.328 0.000 0.876 88 R HN 0.133 nan 8.270 nan 0.000 0.457 89 F N -0.514 119.432 119.950 -0.008 0.000 2.706 89 F HA 0.309 4.839 4.527 0.004 0.000 0.313 89 F C 0.336 176.134 175.800 -0.003 0.000 1.096 89 F CA -0.459 57.538 58.000 -0.005 0.000 1.219 89 F CB 0.270 39.265 39.000 -0.008 0.000 1.051 89 F HN 0.007 nan 8.300 nan 0.000 0.568 90 N N 1.576 120.348 118.700 0.120 0.000 2.735 90 N HA -0.213 4.530 4.740 0.005 0.000 0.248 90 N C -0.437 175.126 175.510 0.087 0.000 1.083 90 N CA 0.293 53.390 53.050 0.077 0.000 0.703 90 N CB -1.307 37.214 38.487 0.056 0.000 1.005 90 N HN 0.244 nan 8.380 nan 0.000 0.550 91 L N -0.217 121.064 121.223 0.098 0.000 2.483 91 L HA 0.187 4.530 4.340 0.005 0.000 0.276 91 L C 1.230 178.117 176.870 0.029 0.000 1.213 91 L CA 0.407 55.280 54.840 0.056 0.000 0.843 91 L CB 0.441 42.517 42.059 0.029 0.000 1.107 91 L HN 0.142 nan 8.230 nan 0.000 0.487 92 R N -0.094 120.419 120.500 0.022 0.000 2.807 92 R HA 0.339 4.682 4.340 0.005 0.000 0.276 92 R C -0.500 175.798 176.300 -0.003 0.000 0.979 92 R CA -0.696 55.413 56.100 0.015 0.000 0.928 92 R CB 2.157 32.481 30.300 0.040 0.000 1.191 92 R HN 0.730 nan 8.270 nan 0.000 0.471 93 T N -0.823 113.723 114.554 -0.013 0.000 2.932 93 T HA 0.323 4.675 4.350 0.005 0.000 0.312 93 T C 1.077 175.763 174.700 -0.023 0.000 1.071 93 T CA 0.958 63.039 62.100 -0.031 0.000 1.128 93 T CB 0.963 69.809 68.868 -0.036 0.000 0.984 93 T HN 0.810 nan 8.240 nan 0.000 0.549 94 G N 2.803 111.570 108.800 -0.056 0.000 2.475 94 G HA2 -0.212 3.751 3.960 0.005 0.000 0.209 94 G HA3 -0.212 3.751 3.960 0.005 0.000 0.209 94 G C -0.089 174.783 174.900 -0.047 0.000 1.127 94 G CA -0.047 45.020 45.100 -0.056 0.000 0.681 94 G HN 0.892 nan 8.290 nan 0.000 0.517 95 D N 2.753 123.134 120.400 -0.033 0.000 2.772 95 D HA 0.297 4.940 4.640 0.005 0.000 0.227 95 D C 0.611 176.863 176.300 -0.080 0.000 1.114 95 D CA 1.206 55.178 54.000 -0.046 0.000 0.832 95 D CB 0.532 41.311 40.800 -0.036 0.000 1.154 95 D HN 0.316 nan 8.370 nan 0.000 0.514 96 T N 3.943 118.427 114.554 -0.116 0.000 2.749 96 T HA 0.452 4.805 4.350 0.005 0.000 0.295 96 T C 0.729 175.272 174.700 -0.262 0.000 0.936 96 T CA -0.427 61.572 62.100 -0.170 0.000 1.060 96 T CB 0.551 69.301 68.868 -0.196 0.000 0.904 96 T HN 0.173 nan 8.240 nan 0.000 0.500 97 I N 2.219 122.671 120.570 -0.196 0.000 2.465 97 I HA 0.416 4.589 4.170 0.005 0.000 0.291 97 I C 0.131 176.146 176.117 -0.171 0.000 1.014 97 I CA -0.665 60.517 61.300 -0.198 0.000 1.093 97 I CB 2.092 40.000 38.000 -0.153 0.000 1.267 97 I HN 0.497 nan 8.210 nan 0.000 0.431 98 S N 2.773 118.364 115.700 -0.180 0.000 2.536 98 S HA 0.953 5.425 4.470 0.005 0.000 0.298 98 S C -0.094 174.474 174.600 -0.053 0.000 1.083 98 S CA -0.498 57.637 58.200 -0.108 0.000 0.995 98 S CB 2.210 65.330 63.200 -0.134 0.000 1.058 98 S HN 0.980 nan 8.310 nan 0.000 0.488 99 G N 1.816 110.641 108.800 0.042 0.000 2.317 99 G HA2 0.293 4.255 3.960 0.005 0.000 0.293 99 G HA3 0.293 4.255 3.960 0.005 0.000 0.293 99 G C -2.091 172.890 174.900 0.135 0.000 1.287 99 G CA -0.931 44.226 45.100 0.096 0.000 0.850 99 G HN 0.558 nan 8.290 nan 0.000 0.515 100 K N 0.224 120.635 120.400 0.018 0.000 2.249 100 K HA 0.550 4.872 4.320 0.005 0.000 0.280 100 K C 0.167 176.734 176.600 -0.055 0.000 1.033 100 K CA -0.165 56.026 56.287 -0.159 0.000 0.946 100 K CB 1.314 33.665 32.500 -0.249 0.000 1.005 100 K HN 0.555 nan 8.250 nan 0.000 0.469 101 I N -0.441 120.102 120.570 -0.045 0.000 2.646 101 I HA 0.543 4.716 4.170 0.005 0.000 0.299 101 I C -0.648 175.548 176.117 0.131 0.000 1.036 101 I CA -1.335 60.005 61.300 0.066 0.000 1.074 101 I CB 1.938 39.992 38.000 0.091 0.000 1.258 101 I HN 0.568 nan 8.210 nan 0.000 0.430 102 R N 3.592 124.207 120.500 0.193 0.000 2.637 102 R HA 0.765 5.108 4.340 0.005 0.000 0.291 102 R C -3.032 173.376 176.300 0.180 0.000 0.963 102 R CA -1.832 54.372 56.100 0.173 0.000 0.901 102 R CB 1.141 31.485 30.300 0.074 0.000 1.160 102 R HN 0.299 nan 8.270 nan 0.000 0.457 103 P HA 0.071 nan 4.420 nan 0.000 0.272 103 P C -2.486 174.577 177.300 -0.396 0.000 1.248 103 P CA -1.089 61.619 63.100 -0.653 0.000 0.799 103 P CB -0.196 31.231 31.700 -0.455 0.000 0.997 104 P HA 0.147 nan 4.420 nan 0.000 0.276 104 P C -0.540 176.668 177.300 -0.155 0.000 1.243 104 P CA 0.070 63.042 63.100 -0.212 0.000 0.768 104 P CB 0.237 31.832 31.700 -0.176 0.000 0.856 105 K N 2.150 122.489 120.400 -0.101 0.000 2.380 105 K HA 0.043 4.365 4.320 0.005 0.000 0.267 105 K C 0.348 176.901 176.600 -0.078 0.000 0.990 105 K CA -0.021 56.220 56.287 -0.078 0.000 0.946 105 K CB 0.245 32.710 32.500 -0.058 0.000 0.937 105 K HN 0.459 nan 8.250 nan 0.000 0.491 106 E N 0.264 120.425 120.200 -0.065 0.000 2.415 106 E HA -0.001 4.351 4.350 0.005 0.000 0.263 106 E C 0.845 177.411 176.600 -0.058 0.000 0.995 106 E CA 0.680 57.044 56.400 -0.059 0.000 0.915 106 E CB 0.480 30.152 29.700 -0.046 0.000 0.951 106 E HN 0.852 nan 8.360 nan 0.000 0.449 107 G N 3.298 112.061 108.800 -0.061 0.000 2.259 107 G HA2 -0.233 3.730 3.960 0.005 0.000 0.217 107 G HA3 -0.233 3.730 3.960 0.005 0.000 0.217 107 G C 0.111 174.964 174.900 -0.079 0.000 1.001 107 G CA -0.296 44.766 45.100 -0.063 0.000 0.627 107 G HN 0.525 nan 8.290 nan 0.000 0.501 108 E N -0.236 119.910 120.200 -0.089 0.000 2.283 108 E HA 0.672 5.025 4.350 0.005 0.000 0.267 108 E C 0.959 177.489 176.600 -0.116 0.000 1.045 108 E CA -0.778 55.560 56.400 -0.104 0.000 0.884 108 E CB 1.098 30.734 29.700 -0.106 0.000 1.106 108 E HN 0.291 nan 8.360 nan 0.000 0.408 109 R N 0.423 120.834 120.500 -0.148 0.000 2.250 109 R HA 0.141 4.484 4.340 0.005 0.000 0.194 109 R C -0.108 175.907 176.300 -0.475 0.000 0.927 109 R CA 0.295 56.162 56.100 -0.388 0.000 1.052 109 R CB 0.470 30.381 30.300 -0.649 0.000 1.055 109 R HN 0.445 nan 8.270 nan 0.000 0.537 110 Y N -0.811 119.578 120.300 0.149 0.000 2.524 110 Y HA 0.347 4.899 4.550 0.004 0.000 0.344 110 Y C 0.031 176.067 175.900 0.226 0.000 1.012 110 Y CA -1.592 56.700 58.100 0.319 0.000 1.068 110 Y CB 0.800 39.534 38.460 0.457 0.000 1.249 110 Y HN -0.251 nan 8.280 nan 0.000 0.468 111 F N 1.486 121.663 119.950 0.380 0.000 2.595 111 F HA 0.322 4.852 4.527 0.005 0.000 0.359 111 F C 0.675 176.639 175.800 0.273 0.000 1.147 111 F CA 0.364 58.497 58.000 0.220 0.000 1.341 111 F CB 0.364 39.450 39.000 0.144 0.000 1.104 111 F HN 0.517 nan 8.300 nan 0.000 0.603 112 A N 3.076 126.116 122.820 0.366 0.000 2.356 112 A HA 0.636 4.958 4.320 0.005 0.000 0.323 112 A C -1.341 176.377 177.584 0.224 0.000 1.119 112 A CA -0.882 51.347 52.037 0.321 0.000 0.790 112 A CB 1.208 20.369 19.000 0.268 0.000 1.273 112 A HN 0.672 nan 8.150 nan 0.000 0.452 113 L N 2.390 123.711 121.223 0.163 0.000 2.565 113 L HA 0.191 4.534 4.340 0.005 0.000 0.275 113 L C 0.628 177.541 176.870 0.072 0.000 1.137 113 L CA 0.167 55.054 54.840 0.079 0.000 0.915 113 L CB -0.006 42.058 42.059 0.009 0.000 1.232 113 L HN 0.767 nan 8.230 nan 0.000 0.473 114 L N 4.717 125.974 121.223 0.057 0.000 2.062 114 L HA 0.199 4.542 4.340 0.005 0.000 0.202 114 L C 0.587 177.478 176.870 0.035 0.000 1.079 114 L CA 1.353 56.221 54.840 0.046 0.000 0.755 114 L CB -0.103 41.971 42.059 0.025 0.000 0.913 114 L HN 0.643 nan 8.230 nan 0.000 0.445 115 K N -0.608 119.799 120.400 0.013 0.000 2.545 115 K HA 0.376 4.699 4.320 0.005 0.000 0.252 115 K C -1.200 175.380 176.600 -0.033 0.000 0.948 115 K CA -0.679 55.616 56.287 0.013 0.000 0.827 115 K CB 2.361 34.877 32.500 0.027 0.000 1.128 115 K HN -0.229 nan 8.250 nan 0.000 0.429 116 V N 4.387 124.231 119.914 -0.118 0.000 2.420 116 V HA -0.097 4.026 4.120 0.005 0.000 0.274 116 V C 0.945 176.929 176.094 -0.184 0.000 1.003 116 V CA 0.389 62.523 62.300 -0.276 0.000 1.092 116 V CB -0.189 31.172 31.823 -0.771 0.000 1.002 116 V HN 0.743 nan 8.190 nan 0.000 0.473 117 N N 3.629 122.268 118.700 -0.102 0.000 2.245 117 N HA 0.047 4.790 4.740 0.005 0.000 0.185 117 N C 0.678 176.142 175.510 -0.078 0.000 1.036 117 N CA 0.633 53.657 53.050 -0.043 0.000 0.857 117 N CB 0.418 38.921 38.487 0.027 0.000 1.015 117 N HN 0.775 nan 8.380 nan 0.000 0.436 118 E N 0.230 120.361 120.200 -0.115 0.000 2.238 118 E HA 0.480 4.833 4.350 0.005 0.000 0.267 118 E C -1.474 175.009 176.600 -0.196 0.000 0.887 118 E CA -0.506 55.818 56.400 -0.128 0.000 0.769 118 E CB 2.297 31.917 29.700 -0.134 0.000 1.187 118 E HN -0.253 nan 8.360 nan 0.000 0.416 119 V N 4.485 124.302 119.914 -0.161 0.000 2.540 119 V HA 0.228 4.351 4.120 0.005 0.000 0.302 119 V C -0.050 175.933 176.094 -0.186 0.000 1.035 119 V CA -0.895 61.299 62.300 -0.177 0.000 0.873 119 V CB 1.606 33.370 31.823 -0.098 0.000 0.992 119 V HN 0.869 nan 8.190 nan 0.000 0.428 120 N N 3.766 122.281 118.700 -0.307 0.000 2.696 120 N HA -0.263 4.480 4.740 0.005 0.000 0.249 120 N C 0.046 175.423 175.510 -0.223 0.000 1.090 120 N CA 1.350 54.203 53.050 -0.329 0.000 0.716 120 N CB -1.016 37.265 38.487 -0.344 0.000 1.020 120 N HN 0.860 nan 8.380 nan 0.000 0.548 121 F N -3.005 116.861 119.950 -0.139 0.000 2.999 121 F HA -0.247 4.283 4.527 0.005 0.000 0.291 121 F C 0.512 176.289 175.800 -0.038 0.000 0.824 121 F CA 0.809 58.754 58.000 -0.092 0.000 1.255 121 F CB -1.442 37.496 39.000 -0.104 0.000 1.333 121 F HN 0.153 nan 8.300 nan 0.000 0.502 122 D N -0.196 120.240 120.400 0.060 0.000 2.599 122 D HA 0.305 4.948 4.640 0.005 0.000 0.252 122 D C -0.650 175.690 176.300 0.067 0.000 1.232 122 D CA -0.856 53.214 54.000 0.116 0.000 0.819 122 D CB 1.392 42.340 40.800 0.247 0.000 1.401 122 D HN -0.018 nan 8.370 nan 0.000 0.429 123 K N 2.131 122.577 120.400 0.077 0.000 2.437 123 K HA 0.057 4.380 4.320 0.005 0.000 0.277 123 K C -1.702 174.948 176.600 0.083 0.000 1.073 123 K CA -0.784 55.543 56.287 0.066 0.000 1.105 123 K CB 0.433 32.975 32.500 0.069 0.000 0.881 123 K HN 0.164 nan 8.250 nan 0.000 0.475 124 P HA -0.222 nan 4.420 nan 0.000 0.219 124 P C -0.185 177.257 177.300 0.238 0.000 1.149 124 P CA 1.462 64.619 63.100 0.095 0.000 0.835 124 P CB 0.185 31.922 31.700 0.061 0.000 0.778 125 E N -1.605 118.711 120.200 0.194 0.000 2.499 125 E HA 0.176 4.529 4.350 0.005 0.000 0.207 125 E C -0.046 176.610 176.600 0.093 0.000 1.034 125 E CA -0.215 56.276 56.400 0.152 0.000 1.098 125 E CB -0.044 29.724 29.700 0.113 0.000 1.148 125 E HN 0.270 nan 8.360 nan 0.000 0.447 130 K N 1.262 121.645 120.400 -0.027 0.000 2.448 130 K HA 0.227 4.550 4.320 0.005 0.000 0.278 130 K C 0.694 177.304 176.600 0.018 0.000 1.009 130 K CA 0.044 56.333 56.287 0.003 0.000 0.995 130 K CB 1.210 33.709 32.500 -0.002 0.000 0.917 130 K HN 0.428 nan 8.250 nan 0.000 0.481 131 I N 3.208 123.813 120.570 0.059 0.000 2.872 131 I HA -0.203 3.969 4.170 0.005 0.000 0.291 131 I C 1.751 177.884 176.117 0.027 0.000 1.216 131 I CA 0.323 61.687 61.300 0.107 0.000 1.424 131 I CB 0.542 38.682 38.000 0.233 0.000 1.351 131 I HN 0.690 nan 8.210 nan 0.000 0.592 132 L N 6.157 127.309 121.223 -0.118 0.000 2.127 132 L HA -0.218 4.125 4.340 0.005 0.000 0.211 132 L C 1.657 178.357 176.870 -0.284 0.000 1.089 132 L CA 1.898 56.558 54.840 -0.299 0.000 0.757 132 L CB -0.255 41.510 42.059 -0.490 0.000 0.899 132 L HN 0.559 nan 8.230 nan 0.000 0.434 133 F N 0.672 120.616 119.950 -0.010 0.000 2.699 133 F HA -0.053 4.477 4.527 0.005 0.000 0.298 133 F C 1.151 176.946 175.800 -0.008 0.000 1.154 133 F CA 0.515 58.510 58.000 -0.009 0.000 1.457 133 F CB -0.263 38.734 39.000 -0.004 0.000 1.106 133 F HN 0.324 nan 8.300 nan 0.000 0.585 134 E N -0.312 119.959 120.200 0.119 0.000 4.052 134 E HA 0.250 4.602 4.350 0.005 0.000 0.219 134 E C -0.953 175.660 176.600 0.022 0.000 1.166 134 E CA -0.423 56.019 56.400 0.071 0.000 1.338 134 E CB -0.099 29.646 29.700 0.075 0.000 1.212 134 E HN 0.116 nan 8.360 nan 0.000 0.432 135 N N 1.510 120.206 118.700 -0.007 0.000 2.269 135 N HA 0.360 5.102 4.740 0.005 0.000 0.304 135 N C -0.361 175.135 175.510 -0.024 0.000 1.072 135 N CA -0.662 52.374 53.050 -0.023 0.000 0.802 135 N CB 2.176 40.635 38.487 -0.048 0.000 1.348 135 N HN 0.238 nan 8.380 nan 0.000 0.484 136 L N 1.455 122.666 121.223 -0.020 0.000 2.416 136 L HA 0.166 4.509 4.340 0.005 0.000 0.272 136 L C 0.594 177.447 176.870 -0.029 0.000 1.161 136 L CA 0.247 55.076 54.840 -0.019 0.000 0.845 136 L CB 0.108 42.159 42.059 -0.014 0.000 1.119 136 L HN 0.548 nan 8.230 nan 0.000 0.464 137 T N 1.169 115.707 114.554 -0.028 0.000 3.471 137 T HA 0.356 4.709 4.350 0.005 0.000 0.355 137 T C -2.137 172.544 174.700 -0.032 0.000 1.775 137 T CA -1.501 60.577 62.100 -0.037 0.000 1.305 137 T CB 0.062 68.908 68.868 -0.036 0.000 1.171 137 T HN 0.328 nan 8.240 nan 0.000 0.776 138 P HA 0.231 nan 4.420 nan 0.000 0.271 138 P C 1.031 178.311 177.300 -0.034 0.000 1.233 138 P CA -0.664 62.420 63.100 -0.028 0.000 0.789 138 P CB 0.666 32.351 31.700 -0.025 0.000 0.951 139 L N 0.634 121.841 121.223 -0.028 0.000 2.127 139 L HA -0.182 4.161 4.340 0.005 0.000 0.211 139 L C 2.013 178.860 176.870 -0.037 0.000 1.089 139 L CA 2.794 57.616 54.840 -0.030 0.000 0.757 139 L CB -1.597 40.450 42.059 -0.019 0.000 0.899 139 L HN 0.780 nan 8.230 nan 0.000 0.434 140 H N -3.790 115.259 119.070 -0.035 0.000 3.433 140 H HA -0.162 4.397 4.556 0.005 0.000 0.197 140 H C 1.695 177.002 175.328 -0.036 0.000 1.059 140 H CA 0.927 56.951 56.048 -0.041 0.000 1.185 140 H CB -2.289 27.441 29.762 -0.054 0.000 1.106 140 H HN 0.448 nan 8.280 nan 0.000 0.329 141 A N 0.919 123.723 122.820 -0.026 0.000 2.076 141 A HA -0.018 4.305 4.320 0.005 0.000 0.220 141 A C 1.483 179.056 177.584 -0.019 0.000 1.160 141 A CA 1.268 53.293 52.037 -0.020 0.000 0.653 141 A CB -0.369 18.625 19.000 -0.009 0.000 0.801 141 A HN 1.431 nan 8.150 nan 0.000 0.455 142 N N 0.358 119.046 118.700 -0.020 0.000 2.514 142 N HA 0.278 5.021 4.740 0.005 0.000 0.277 142 N C -0.266 175.229 175.510 -0.025 0.000 1.126 142 N CA 0.789 53.829 53.050 -0.017 0.000 0.978 142 N CB 0.862 39.340 38.487 -0.015 0.000 1.106 142 N HN 0.786 nan 8.380 nan 0.000 0.461 143 S N 0.499 116.187 115.700 -0.020 0.000 3.131 143 S HA -0.208 4.265 4.470 0.005 0.000 0.767 143 S C -0.408 174.168 174.600 -0.040 0.000 0.744 143 S CA -0.116 58.068 58.200 -0.026 0.000 1.466 143 S CB -0.835 62.345 63.200 -0.033 0.000 1.035 143 S HN 1.127 nan 8.310 nan 0.000 0.730 144 R N 3.883 124.366 120.500 -0.027 0.000 2.598 144 R HA 0.817 5.159 4.340 0.005 0.000 0.279 144 R C -0.559 175.709 176.300 -0.053 0.000 0.984 144 R CA -0.983 55.099 56.100 -0.030 0.000 0.999 144 R CB 0.798 31.097 30.300 -0.002 0.000 1.114 144 R HN 0.676 nan 8.270 nan 0.000 0.493 145 L N 4.070 125.241 121.223 -0.087 0.000 2.301 145 L HA 0.499 4.842 4.340 0.005 0.000 0.278 145 L C 0.436 177.406 176.870 0.167 0.000 1.022 145 L CA -0.608 54.137 54.840 -0.159 0.000 0.854 145 L CB 1.360 43.196 42.059 -0.372 0.000 1.226 145 L HN 0.658 nan 8.230 nan 0.000 0.429 153 S N 1.508 117.169 115.700 -0.065 0.000 2.593 153 S HA 0.370 4.843 4.470 0.005 0.000 0.269 153 S C 1.972 176.538 174.600 -0.056 0.000 1.334 153 S CA 0.535 58.701 58.200 -0.056 0.000 1.015 153 S CB 1.439 64.605 63.200 -0.058 0.000 0.912 153 S HN 0.844 nan 8.310 nan 0.000 0.541 154 T N -0.069 114.457 114.554 -0.046 0.000 2.795 154 T HA -0.281 4.072 4.350 0.005 0.000 0.266 154 T C 1.120 175.796 174.700 -0.039 0.000 1.056 154 T CA 1.940 64.016 62.100 -0.040 0.000 1.141 154 T CB -0.704 68.141 68.868 -0.039 0.000 0.840 154 T HN 0.718 nan 8.240 nan 0.000 0.493 155 E N 1.107 121.278 120.200 -0.050 0.000 2.204 155 E HA -0.104 4.249 4.350 0.005 0.000 0.195 155 E C 1.854 178.429 176.600 -0.041 0.000 0.990 155 E CA 1.093 57.466 56.400 -0.046 0.000 0.821 155 E CB -0.174 29.492 29.700 -0.056 0.000 0.750 155 E HN 0.573 nan 8.360 nan 0.000 0.477 156 D N 0.663 121.030 120.400 -0.055 0.000 2.378 156 D HA -0.098 4.545 4.640 0.005 0.000 0.222 156 D C 1.775 178.061 176.300 -0.023 0.000 0.980 156 D CA 0.462 54.432 54.000 -0.049 0.000 0.907 156 D CB 0.037 40.797 40.800 -0.066 0.000 0.899 156 D HN 0.226 nan 8.370 nan 0.000 0.527 157 L N 0.439 121.653 121.223 -0.015 0.000 2.017 157 L HA -0.188 4.154 4.340 0.005 0.000 0.208 157 L C 2.450 179.331 176.870 0.018 0.000 1.073 157 L CA 1.137 55.977 54.840 0.001 0.000 0.745 157 L CB -0.607 41.455 42.059 0.005 0.000 0.894 157 L HN 0.036 nan 8.230 nan 0.000 0.432 158 T N -0.141 114.428 114.554 0.024 0.000 2.607 158 T HA -0.257 4.096 4.350 0.005 0.000 0.267 158 T C 1.922 176.641 174.700 0.031 0.000 1.049 158 T CA 1.663 63.785 62.100 0.038 0.000 1.162 158 T CB -0.307 68.585 68.868 0.040 0.000 0.863 158 T HN 0.485 nan 8.240 nan 0.000 0.424 159 A N 1.457 124.285 122.820 0.015 0.000 1.940 159 A HA -0.155 4.167 4.320 0.005 0.000 0.219 159 A C 2.350 179.946 177.584 0.019 0.000 1.176 159 A CA 1.716 53.761 52.037 0.014 0.000 0.631 159 A CB -0.493 18.504 19.000 -0.005 0.000 0.814 159 A HN 0.477 nan 8.150 nan 0.000 0.446 160 R N -0.924 119.584 120.500 0.013 0.000 2.115 160 R HA 0.005 4.348 4.340 0.005 0.000 0.226 160 R C 1.970 178.293 176.300 0.038 0.000 1.100 160 R CA 1.149 57.259 56.100 0.017 0.000 0.980 160 R CB -0.407 29.895 30.300 0.003 0.000 0.875 160 R HN 0.386 nan 8.270 nan 0.000 0.445 161 V N 1.402 121.346 119.914 0.049 0.000 2.307 161 V HA -0.220 3.903 4.120 0.005 0.000 0.245 161 V C 2.244 178.398 176.094 0.099 0.000 1.045 161 V CA 1.499 63.851 62.300 0.087 0.000 1.024 161 V CB -0.417 31.457 31.823 0.085 0.000 0.651 161 V HN 0.231 nan 8.190 nan 0.000 0.449 162 L N 0.064 121.327 121.223 0.066 0.000 2.051 162 L HA -0.293 4.050 4.340 0.005 0.000 0.214 162 L C 2.174 179.067 176.870 0.038 0.000 1.076 162 L CA 2.263 57.133 54.840 0.049 0.000 0.758 162 L CB -0.433 41.649 42.059 0.039 0.000 0.890 162 L HN 0.356 nan 8.230 nan 0.000 0.433 163 D N -1.344 119.079 120.400 0.039 0.000 2.264 163 D HA -0.114 4.529 4.640 0.005 0.000 0.208 163 D C 1.996 178.309 176.300 0.022 0.000 0.966 163 D CA 0.910 54.926 54.000 0.026 0.000 0.864 163 D CB 0.165 40.980 40.800 0.024 0.000 0.933 163 D HN 0.291 nan 8.370 nan 0.000 0.499 164 L N -0.968 120.291 121.223 0.060 0.000 2.357 164 L HA 0.303 4.646 4.340 0.005 0.000 0.211 164 L C 2.291 179.203 176.870 0.070 0.000 1.075 164 L CA 0.507 55.399 54.840 0.087 0.000 0.830 164 L CB -0.220 41.934 42.059 0.159 0.000 0.996 164 L HN -0.097 nan 8.230 nan 0.000 0.467 165 A N 0.124 122.990 122.820 0.078 0.000 1.854 165 A HA -0.023 4.300 4.320 0.005 0.000 0.214 165 A C 1.318 178.792 177.584 -0.183 0.000 1.192 165 A CA 1.462 53.401 52.037 -0.163 0.000 0.611 165 A CB -0.284 18.695 19.000 -0.035 0.000 0.832 165 A HN 0.408 nan 8.150 nan 0.000 0.442 166 S N -0.883 114.770 115.700 -0.079 0.000 2.356 166 S HA 0.504 4.977 4.470 0.005 0.000 0.171 166 S C -3.220 171.358 174.600 -0.036 0.000 1.399 166 S CA -1.454 56.706 58.200 -0.067 0.000 1.225 166 S CB 0.801 63.975 63.200 -0.043 0.000 1.271 166 S HN 0.053 nan 8.310 nan 0.000 0.427 167 P HA 0.190 nan 4.420 nan 0.000 0.264 167 P C -0.571 176.716 177.300 -0.022 0.000 1.179 167 P CA 0.169 63.252 63.100 -0.027 0.000 0.763 167 P CB 0.353 32.029 31.700 -0.040 0.000 0.806 168 I N 1.909 122.471 120.570 -0.014 0.000 2.404 168 I HA 0.518 4.691 4.170 0.005 0.000 0.293 168 I C 0.867 176.960 176.117 -0.041 0.000 0.992 168 I CA -0.271 61.017 61.300 -0.021 0.000 1.149 168 I CB 2.025 40.020 38.000 -0.009 0.000 1.315 168 I HN 0.337 nan 8.210 nan 0.000 0.446 169 G N 4.098 112.868 108.800 -0.050 0.000 2.453 169 G HA2 0.489 4.452 3.960 0.005 0.000 0.323 169 G HA3 0.489 4.452 3.960 0.005 0.000 0.323 169 G C -0.573 174.278 174.900 -0.082 0.000 1.198 169 G CA -0.861 44.200 45.100 -0.065 0.000 0.959 169 G HN 0.539 nan 8.290 nan 0.000 0.482 170 R N 0.332 120.771 120.500 -0.101 0.000 2.723 170 R HA 0.298 4.641 4.340 0.005 0.000 0.358 170 R C 1.302 177.555 176.300 -0.078 0.000 0.966 170 R CA 1.650 57.690 56.100 -0.100 0.000 1.022 170 R CB -0.250 29.991 30.300 -0.098 0.000 0.945 170 R HN 1.083 nan 8.270 nan 0.000 0.420 171 G N 1.326 110.080 108.800 -0.077 0.000 2.273 171 G HA2 -0.178 3.785 3.960 0.005 0.000 0.162 171 G HA3 -0.178 3.785 3.960 0.005 0.000 0.162 171 G C -0.066 174.784 174.900 -0.083 0.000 1.006 171 G CA -0.768 44.285 45.100 -0.078 0.000 0.704 171 G HN 0.404 nan 8.290 nan 0.000 0.487 172 Q N -0.014 119.743 119.800 -0.072 0.000 2.474 172 Q HA 0.360 4.703 4.340 0.005 0.000 0.256 172 Q C 0.499 176.441 176.000 -0.097 0.000 1.048 172 Q CA 0.198 55.960 55.803 -0.068 0.000 0.922 172 Q CB 0.839 29.553 28.738 -0.041 0.000 1.288 172 Q HN 0.500 nan 8.270 nan 0.000 0.484 173 R N 0.551 120.975 120.500 -0.127 0.000 2.585 173 R HA 0.411 4.753 4.340 0.005 0.000 0.278 173 R C -0.585 175.661 176.300 -0.091 0.000 1.663 173 R CA -0.166 55.774 56.100 -0.266 0.000 1.592 173 R CB 0.149 30.179 30.300 -0.450 0.000 1.200 173 R HN 0.671 nan 8.270 nan 0.000 0.611 174 G N 2.167 111.009 108.800 0.069 0.000 2.377 174 G HA2 0.431 4.394 3.960 0.005 0.000 0.299 174 G HA3 0.431 4.394 3.960 0.005 0.000 0.299 174 G C -1.426 173.659 174.900 0.309 0.000 1.150 174 G CA -0.469 44.727 45.100 0.161 0.000 0.847 174 G HN 0.306 nan 8.290 nan 0.000 0.501 175 L N 2.459 123.813 121.223 0.218 0.000 2.333 175 L HA 0.561 4.903 4.340 0.005 0.000 0.280 175 L C -0.360 176.510 176.870 -0.000 0.000 1.004 175 L CA -0.860 54.057 54.840 0.128 0.000 0.820 175 L CB 1.476 43.623 42.059 0.147 0.000 1.247 175 L HN 0.414 nan 8.230 nan 0.000 0.416 176 I N 5.839 126.381 120.570 -0.047 0.000 2.312 176 I HA 0.310 4.483 4.170 0.005 0.000 0.290 176 I C -0.599 175.423 176.117 -0.159 0.000 1.008 176 I CA -0.825 60.419 61.300 -0.094 0.000 1.226 176 I CB 1.535 39.500 38.000 -0.057 0.000 1.371 176 I HN 0.226 nan 8.210 nan 0.000 0.468 177 V N 6.069 125.829 119.914 -0.256 0.000 2.348 177 V HA 0.633 4.756 4.120 0.005 0.000 0.270 177 V C 0.353 176.300 176.094 -0.245 0.000 1.037 177 V CA -0.423 61.677 62.300 -0.332 0.000 0.872 177 V CB 0.927 32.420 31.823 -0.550 0.000 1.002 177 V HN 0.817 nan 8.190 nan 0.000 0.464 178 A N 7.477 130.167 122.820 -0.216 0.000 2.385 178 A HA 0.899 5.222 4.320 0.005 0.000 0.290 178 A C -2.919 174.581 177.584 -0.141 0.000 1.094 178 A CA -1.642 50.307 52.037 -0.146 0.000 0.729 178 A CB 1.774 20.706 19.000 -0.112 0.000 1.194 178 A HN 0.591 nan 8.150 nan 0.000 0.442 179 P HA 0.442 nan 4.420 nan 0.000 0.275 179 P C -2.658 174.591 177.300 -0.084 0.000 1.266 179 P CA -1.282 61.758 63.100 -0.099 0.000 0.793 179 P CB -0.280 31.372 31.700 -0.080 0.000 1.074 180 P HA 0.091 nan 4.420 nan 0.000 0.274 180 P C -0.380 176.884 177.300 -0.060 0.000 1.246 180 P CA -0.228 62.835 63.100 -0.062 0.000 0.795 180 P CB -0.018 31.649 31.700 -0.055 0.000 1.006 181 K N -0.517 119.853 120.400 -0.050 0.000 3.213 181 K HA -0.203 4.120 4.320 0.005 0.000 0.266 181 K C 0.181 176.728 176.600 -0.088 0.000 0.911 181 K CA 0.879 57.135 56.287 -0.051 0.000 0.684 181 K CB -2.416 30.058 32.500 -0.044 0.000 1.402 181 K HN 0.576 nan 8.250 nan 0.000 0.465 182 A N 0.283 123.049 122.820 -0.089 0.000 2.630 182 A HA 0.464 4.786 4.320 0.005 0.000 0.290 182 A C 1.209 178.722 177.584 -0.119 0.000 1.267 182 A CA 0.435 52.396 52.037 -0.127 0.000 0.950 182 A CB 0.213 19.153 19.000 -0.100 0.000 1.144 182 A HN 0.811 nan 8.150 nan 0.000 0.527 183 G N 1.225 109.980 108.800 -0.075 0.000 2.356 183 G HA2 -0.355 3.608 3.960 0.005 0.000 0.296 183 G HA3 -0.355 3.608 3.960 0.005 0.000 0.296 183 G C 1.015 175.931 174.900 0.027 0.000 1.022 183 G CA 0.845 45.962 45.100 0.029 0.000 0.961 183 G HN 0.779 nan 8.290 nan 0.000 0.510 184 K N -0.651 119.747 120.400 -0.004 0.000 2.211 184 K HA -0.027 4.296 4.320 0.005 0.000 0.203 184 K C 1.317 177.922 176.600 0.007 0.000 1.050 184 K CA 1.387 57.668 56.287 -0.010 0.000 0.945 184 K CB -0.136 32.342 32.500 -0.036 0.000 0.732 184 K HN 0.390 nan 8.250 nan 0.000 0.451 188 L N 0.537 121.776 121.223 0.026 0.000 2.042 188 L HA -0.243 4.100 4.340 0.005 0.000 0.210 188 L C 2.307 179.193 176.870 0.027 0.000 1.076 188 L CA 2.343 57.197 54.840 0.024 0.000 0.749 188 L CB -0.300 41.770 42.059 0.018 0.000 0.893 188 L HN 0.456 nan 8.230 nan 0.000 0.432 189 Q N -0.919 118.896 119.800 0.025 0.000 2.119 189 Q HA -0.203 4.140 4.340 0.005 0.000 0.201 189 Q C 2.073 178.085 176.000 0.021 0.000 0.972 189 Q CA 1.226 57.041 55.803 0.021 0.000 0.847 189 Q CB -0.191 28.557 28.738 0.017 0.000 0.903 189 Q HN 0.483 nan 8.270 nan 0.000 0.433 190 N N 0.920 119.633 118.700 0.022 0.000 2.043 190 N HA -0.167 4.575 4.740 0.005 0.000 0.193 190 N C 1.808 177.333 175.510 0.024 0.000 1.037 190 N CA 1.262 54.322 53.050 0.017 0.000 0.851 190 N CB -0.067 38.434 38.487 0.023 0.000 1.027 190 N HN 0.193 nan 8.380 nan 0.000 0.422 191 I N 1.355 121.944 120.570 0.032 0.000 2.208 191 I HA -0.260 3.912 4.170 0.005 0.000 0.245 191 I C 2.543 178.691 176.117 0.051 0.000 1.097 191 I CA 1.286 62.611 61.300 0.043 0.000 1.363 191 I CB -0.371 37.654 38.000 0.041 0.000 1.051 191 I HN 0.129 nan 8.210 nan 0.000 0.413 192 A N 0.093 122.939 122.820 0.044 0.000 1.902 192 A HA -0.263 4.060 4.320 0.005 0.000 0.217 192 A C 2.286 179.901 177.584 0.051 0.000 1.181 192 A CA 1.669 53.735 52.037 0.047 0.000 0.623 192 A CB -0.650 18.372 19.000 0.037 0.000 0.818 192 A HN 0.462 nan 8.150 nan 0.000 0.443 193 Q N -0.894 118.929 119.800 0.039 0.000 2.084 193 Q HA -0.137 4.206 4.340 0.005 0.000 0.202 193 Q C 2.450 178.484 176.000 0.056 0.000 0.978 193 Q CA 1.661 57.487 55.803 0.039 0.000 0.844 193 Q CB -0.240 28.506 28.738 0.013 0.000 0.898 193 Q HN 0.619 nan 8.270 nan 0.000 0.426 194 S N 0.003 115.731 115.700 0.046 0.000 2.399 194 S HA -0.093 4.380 4.470 0.005 0.000 0.231 194 S C 1.774 176.436 174.600 0.104 0.000 1.022 194 S CA 0.770 59.004 58.200 0.056 0.000 0.983 194 S CB -0.095 63.134 63.200 0.048 0.000 0.803 194 S HN 0.290 nan 8.310 nan 0.000 0.480 195 I N 1.001 121.647 120.570 0.128 0.000 2.353 195 I HA -0.094 4.079 4.170 0.005 0.000 0.248 195 I C 2.682 178.874 176.117 0.125 0.000 1.119 195 I CA 1.016 62.427 61.300 0.184 0.000 1.417 195 I CB -0.802 37.285 38.000 0.144 0.000 1.078 195 I HN 0.311 nan 8.210 nan 0.000 0.421 196 A N 0.768 123.642 122.820 0.090 0.000 1.845 196 A HA -0.290 4.033 4.320 0.005 0.000 0.215 196 A C 2.335 179.952 177.584 0.056 0.000 1.195 196 A CA 1.608 53.683 52.037 0.064 0.000 0.616 196 A CB -1.230 17.804 19.000 0.057 0.000 0.832 196 A HN 0.486 nan 8.150 nan 0.000 0.443 197 Y N 1.114 121.387 120.300 -0.045 0.000 2.114 197 Y HA -0.236 4.317 4.550 0.004 0.000 0.284 197 Y C 2.187 178.016 175.900 -0.120 0.000 1.143 197 Y CA 2.319 60.379 58.100 -0.067 0.000 1.135 197 Y CB -0.118 38.306 38.460 -0.059 0.000 0.980 197 Y HN 0.324 nan 8.280 nan 0.000 0.499 198 N N -1.226 117.499 118.700 0.041 0.000 2.376 198 N HA -0.073 4.670 4.740 0.005 0.000 0.177 198 N C -0.164 175.032 175.510 -0.523 0.000 1.024 198 N CA 1.053 53.924 53.050 -0.298 0.000 0.893 198 N CB -0.079 38.129 38.487 -0.466 0.000 0.980 198 N HN 0.478 nan 8.380 nan 0.000 0.439 199 H N -0.833 118.246 119.070 0.014 0.000 2.535 199 H HA 0.284 4.843 4.556 0.005 0.000 0.232 199 H C -1.730 173.584 175.328 -0.023 0.000 1.405 199 H CA -1.356 54.688 56.048 -0.008 0.000 1.224 199 H CB 1.186 30.950 29.762 0.003 0.000 1.763 199 H HN 0.104 nan 8.280 nan 0.000 0.529 200 P HA -0.124 nan 4.420 nan 0.000 0.222 200 P C 1.411 178.705 177.300 -0.009 0.000 1.147 200 P CA 1.066 64.160 63.100 -0.009 0.000 0.790 200 P CB 0.366 32.033 31.700 -0.055 0.000 0.780 201 D N -1.196 119.206 120.400 0.004 0.000 2.224 201 D HA -0.078 4.565 4.640 0.005 0.000 0.205 201 D C 0.130 176.419 176.300 -0.018 0.000 0.965 201 D CA 0.360 54.352 54.000 -0.013 0.000 0.852 201 D CB -0.841 39.958 40.800 -0.001 0.000 0.947 201 D HN 0.113 nan 8.370 nan 0.000 0.494 202 C N 1.839 121.143 119.300 0.006 0.000 2.527 202 C HA 0.354 4.817 4.460 0.005 0.000 0.396 202 C C 0.716 175.696 174.990 -0.017 0.000 1.289 202 C CA -1.071 57.941 59.018 -0.011 0.000 2.047 202 C CB 1.059 28.794 27.740 -0.008 0.000 2.568 202 C HN 0.070 nan 8.230 nan 0.000 0.573 203 V N 5.230 125.123 119.914 -0.034 0.000 2.446 203 V HA 0.127 4.250 4.120 0.005 0.000 0.276 203 V C 0.324 176.413 176.094 -0.009 0.000 1.030 203 V CA 0.033 62.312 62.300 -0.035 0.000 1.033 203 V CB 0.011 31.805 31.823 -0.048 0.000 0.993 203 V HN 0.653 nan 8.190 nan 0.000 0.477 207 L N 6.167 127.443 121.223 0.088 0.000 2.255 207 L HA 0.635 4.978 4.340 0.005 0.000 0.289 207 L C -0.510 176.387 176.870 0.044 0.000 1.046 207 L CA 0.095 54.988 54.840 0.088 0.000 0.816 207 L CB 1.046 43.194 42.059 0.148 0.000 1.197 207 L HN 0.574 nan 8.230 nan 0.000 0.427 208 L N 6.578 127.820 121.223 0.032 0.000 2.262 208 L HA 0.256 4.599 4.340 0.005 0.000 0.288 208 L C 0.717 177.592 176.870 0.007 0.000 1.035 208 L CA -0.587 54.260 54.840 0.012 0.000 0.820 208 L CB 1.284 43.352 42.059 0.015 0.000 1.204 208 L HN 0.612 nan 8.230 nan 0.000 0.424 209 I N 1.859 122.410 120.570 -0.032 0.000 2.244 209 I HA -0.086 4.087 4.170 0.005 0.000 0.231 209 I C 1.262 177.345 176.117 -0.056 0.000 1.065 209 I CA 1.342 62.608 61.300 -0.057 0.000 1.358 209 I CB -0.178 37.734 38.000 -0.147 0.000 1.130 209 I HN 0.629 nan 8.210 nan 0.000 0.411 210 D N 1.029 121.360 120.400 -0.116 0.000 3.163 210 D HA 0.138 4.780 4.640 0.005 0.000 0.284 210 D C 0.094 176.439 176.300 0.075 0.000 1.368 210 D CA -0.056 53.873 54.000 -0.118 0.000 0.895 210 D CB -0.015 40.641 40.800 -0.240 0.000 1.061 210 D HN 0.183 nan 8.370 nan 0.000 0.496 211 E N -0.322 119.939 120.200 0.101 0.000 2.292 211 E HA 0.396 4.748 4.350 0.005 0.000 0.258 211 E C -0.059 176.671 176.600 0.218 0.000 1.115 211 E CA -0.676 55.799 56.400 0.124 0.000 0.929 211 E CB 1.049 30.784 29.700 0.057 0.000 1.161 211 E HN 0.044 nan 8.360 nan 0.000 0.453 212 R N 1.769 122.394 120.500 0.209 0.000 2.441 212 R HA 0.160 4.503 4.340 0.005 0.000 0.284 212 R C -1.851 174.492 176.300 0.071 0.000 1.070 212 R CA -1.467 54.779 56.100 0.244 0.000 1.047 212 R CB 0.519 30.949 30.300 0.217 0.000 1.016 212 R HN 0.440 nan 8.270 nan 0.000 0.477 213 P HA -0.244 nan 4.420 nan 0.000 0.216 213 P C 0.968 178.264 177.300 -0.007 0.000 1.150 213 P CA 1.244 64.318 63.100 -0.043 0.000 0.837 213 P CB 0.209 31.861 31.700 -0.079 0.000 0.786 214 E N 0.265 120.475 120.200 0.016 0.000 2.152 214 E HA -0.204 4.148 4.350 0.005 0.000 0.192 214 E C 1.783 178.393 176.600 0.017 0.000 0.983 214 E CA 1.234 57.643 56.400 0.015 0.000 0.818 214 E CB -0.777 28.937 29.700 0.024 0.000 0.758 214 E HN 0.170 nan 8.360 nan 0.000 0.467 215 E N 1.106 121.323 120.200 0.028 0.000 2.106 215 E HA -0.104 4.248 4.350 0.005 0.000 0.192 215 E C 2.181 178.790 176.600 0.015 0.000 0.984 215 E CA 1.423 57.838 56.400 0.026 0.000 0.806 215 E CB -0.053 29.670 29.700 0.038 0.000 0.750 215 E HN 0.189 nan 8.360 nan 0.000 0.458 216 V N 0.467 120.388 119.914 0.011 0.000 2.233 216 V HA -0.319 3.803 4.120 0.005 0.000 0.247 216 V C 2.555 178.647 176.094 -0.004 0.000 1.050 216 V CA 2.352 64.652 62.300 0.001 0.000 1.010 216 V CB -1.701 30.115 31.823 -0.011 0.000 0.637 216 V HN 0.534 nan 8.190 nan 0.000 0.444 217 T N -1.148 113.402 114.554 -0.007 0.000 2.929 217 T HA -0.181 4.171 4.350 0.005 0.000 0.271 217 T C 0.979 175.677 174.700 -0.004 0.000 1.085 217 T CA 1.192 63.287 62.100 -0.008 0.000 1.125 217 T CB -0.367 68.495 68.868 -0.011 0.000 0.874 217 T HN 0.708 nan 8.240 nan 0.000 0.494 221 R N 0.323 120.821 120.500 -0.004 0.000 2.276 221 R HA 0.228 4.571 4.340 0.005 0.000 0.196 221 R C 1.716 178.015 176.300 -0.001 0.000 0.961 221 R CA 0.504 56.602 56.100 -0.003 0.000 1.024 221 R CB 0.494 30.792 30.300 -0.004 0.000 0.940 221 R HN 0.168 nan 8.270 nan 0.000 0.480 222 L N -0.158 121.067 121.223 0.002 0.000 2.388 222 L HA 0.165 4.508 4.340 0.005 0.000 0.209 222 L C 0.682 177.558 176.870 0.009 0.000 1.061 222 L CA 0.162 55.005 54.840 0.005 0.000 0.834 222 L CB 0.115 42.177 42.059 0.005 0.000 1.029 222 L HN -0.116 nan 8.230 nan 0.000 0.473 223 V N 1.600 121.520 119.914 0.010 0.000 2.740 223 V HA -0.038 4.085 4.120 0.005 0.000 0.303 223 V C 0.416 176.517 176.094 0.012 0.000 1.054 223 V CA 0.112 62.420 62.300 0.014 0.000 1.106 223 V CB 0.722 32.554 31.823 0.015 0.000 0.957 223 V HN 0.256 nan 8.190 nan 0.000 0.486 224 K N 4.048 124.458 120.400 0.016 0.000 2.357 224 K HA 0.625 4.948 4.320 0.005 0.000 0.251 224 K C 0.331 176.936 176.600 0.009 0.000 1.069 224 K CA 0.071 56.365 56.287 0.011 0.000 0.994 224 K CB 1.145 33.653 32.500 0.013 0.000 1.411 224 K HN 0.986 nan 8.250 nan 0.000 0.450 225 G N 1.540 110.343 108.800 0.005 0.000 2.398 225 G HA2 -0.048 3.915 3.960 0.005 0.000 0.251 225 G HA3 -0.048 3.915 3.960 0.005 0.000 0.251 225 G C -1.588 173.317 174.900 0.008 0.000 1.277 225 G CA -0.817 44.287 45.100 0.006 0.000 0.927 225 G HN 0.361 nan 8.290 nan 0.000 0.477 226 E N -0.263 119.947 120.200 0.017 0.000 2.146 226 E HA 0.520 4.872 4.350 0.005 0.000 0.282 226 E C -0.930 175.680 176.600 0.017 0.000 0.989 226 E CA -0.381 56.029 56.400 0.017 0.000 0.799 226 E CB 1.871 31.597 29.700 0.044 0.000 1.088 226 E HN 0.234 nan 8.360 nan 0.000 0.397 227 V N 5.491 125.403 119.914 -0.004 0.000 2.326 227 V HA 0.201 4.323 4.120 0.005 0.000 0.281 227 V C -0.409 175.673 176.094 -0.021 0.000 1.015 227 V CA -0.618 61.682 62.300 0.000 0.000 0.823 227 V CB 1.539 33.361 31.823 -0.001 0.000 1.009 227 V HN 0.397 nan 8.190 nan 0.000 0.436 228 V N 4.588 124.503 119.914 0.001 0.000 2.398 228 V HA 0.890 5.013 4.120 0.005 0.000 0.286 228 V C 0.274 176.377 176.094 0.016 0.000 1.026 228 V CA -0.347 61.945 62.300 -0.013 0.000 0.868 228 V CB 1.485 33.340 31.823 0.053 0.000 0.982 228 V HN 0.917 nan 8.190 nan 0.000 0.443 229 A N 3.690 126.508 122.820 -0.003 0.000 2.455 229 A HA 0.871 5.194 4.320 0.005 0.000 0.300 229 A C -0.222 177.373 177.584 0.018 0.000 1.040 229 A CA -0.445 51.601 52.037 0.015 0.000 0.697 229 A CB 1.986 20.988 19.000 0.004 0.000 1.265 229 A HN 0.966 nan 8.150 nan 0.000 0.407 230 S N 0.717 116.451 115.700 0.057 0.000 2.638 230 S HA 0.859 5.332 4.470 0.005 0.000 0.298 230 S C 0.242 174.894 174.600 0.085 0.000 1.111 230 S CA 0.155 58.392 58.200 0.062 0.000 1.027 230 S CB 1.424 64.699 63.200 0.125 0.000 1.064 230 S HN 1.624 nan 8.310 nan 0.000 0.525 231 T N -1.430 113.142 114.554 0.030 0.000 2.938 231 T HA 0.533 4.886 4.350 0.005 0.000 0.285 231 T C 0.748 175.502 174.700 0.091 0.000 1.028 231 T CA -0.777 61.317 62.100 -0.009 0.000 1.005 231 T CB 0.428 69.174 68.868 -0.205 0.000 1.157 231 T HN 0.794 nan 8.240 nan 0.000 0.550 232 F N 0.137 120.150 119.950 0.105 0.000 2.604 232 F HA 0.161 4.690 4.527 0.004 0.000 0.298 232 F C 1.275 177.124 175.800 0.082 0.000 1.131 232 F CA 0.295 58.362 58.000 0.111 0.000 1.457 232 F CB -0.941 38.083 39.000 0.039 0.000 1.095 232 F HN 0.498 nan 8.300 nan 0.000 0.574 233 D N 0.648 120.835 120.400 -0.355 0.000 2.363 233 D HA -0.052 4.590 4.640 0.005 0.000 0.220 233 D C 0.274 176.525 176.300 -0.083 0.000 0.994 233 D CA 0.385 54.282 54.000 -0.172 0.000 0.890 233 D CB -0.085 40.555 40.800 -0.267 0.000 0.906 233 D HN 0.551 nan 8.370 nan 0.000 0.530 234 E N 1.632 121.772 120.200 -0.100 0.000 2.254 234 E HA 0.360 4.713 4.350 0.005 0.000 0.261 234 E C -2.397 174.077 176.600 -0.211 0.000 1.051 234 E CA -1.972 54.328 56.400 -0.167 0.000 0.902 234 E CB 0.849 30.406 29.700 -0.239 0.000 1.168 234 E HN -0.029 nan 8.360 nan 0.000 0.423 235 P HA 0.093 nan 4.420 nan 0.000 0.278 235 P C 0.004 177.136 177.300 -0.280 0.000 1.258 235 P CA -0.183 62.816 63.100 -0.168 0.000 0.811 235 P CB 0.813 32.455 31.700 -0.096 0.000 1.063 236 A N 1.791 124.602 122.820 -0.015 0.000 1.915 236 A HA -0.279 4.043 4.320 0.005 0.000 0.220 236 A C 2.312 179.865 177.584 -0.052 0.000 1.198 236 A CA 3.165 55.255 52.037 0.088 0.000 0.647 236 A CB -2.047 16.993 19.000 0.067 0.000 0.825 236 A HN 0.696 nan 8.150 nan 0.000 0.456 237 S N -0.022 115.634 115.700 -0.073 0.000 2.372 237 S HA -0.319 4.153 4.470 0.005 0.000 0.227 237 S C 2.031 176.566 174.600 -0.108 0.000 1.044 237 S CA 1.950 60.105 58.200 -0.075 0.000 1.050 237 S CB -0.454 62.715 63.200 -0.053 0.000 0.901 237 S HN 0.629 nan 8.310 nan 0.000 0.447 238 R N 0.883 121.276 120.500 -0.178 0.000 2.073 238 R HA -0.048 4.295 4.340 0.005 0.000 0.229 238 R C 2.374 178.566 176.300 -0.181 0.000 1.120 238 R CA 1.772 57.757 56.100 -0.191 0.000 0.967 238 R CB -0.815 29.337 30.300 -0.245 0.000 0.862 238 R HN 0.615 nan 8.270 nan 0.000 0.436 239 H N -0.231 118.792 119.070 -0.077 0.000 2.267 239 H HA -0.113 4.445 4.556 0.005 0.000 0.297 239 H C 2.133 177.366 175.328 -0.159 0.000 1.080 239 H CA 1.968 57.952 56.048 -0.106 0.000 1.278 239 H CB -0.687 29.000 29.762 -0.125 0.000 1.365 239 H HN 0.078 nan 8.280 nan 0.000 0.489 240 V N 1.402 121.247 119.914 -0.116 0.000 2.380 240 V HA -0.287 3.836 4.120 0.005 0.000 0.251 240 V C 2.704 178.747 176.094 -0.085 0.000 1.063 240 V CA 2.102 64.243 62.300 -0.266 0.000 1.055 240 V CB -0.570 31.039 31.823 -0.357 0.000 0.657 240 V HN 0.443 nan 8.190 nan 0.000 0.455 241 Q N -0.145 119.630 119.800 -0.043 0.000 1.941 241 Q HA -0.176 4.166 4.340 0.005 0.000 0.201 241 Q C 2.363 178.393 176.000 0.049 0.000 0.982 241 Q CA 2.427 58.232 55.803 0.003 0.000 0.839 241 Q CB -0.236 28.498 28.738 -0.006 0.000 0.904 241 Q HN 0.453 nan 8.270 nan 0.000 0.427 242 V N 1.710 121.669 119.914 0.075 0.000 2.257 242 V HA -0.408 3.714 4.120 0.005 0.000 0.257 242 V C 2.483 178.672 176.094 0.159 0.000 1.077 242 V CA 2.379 64.769 62.300 0.150 0.000 1.063 242 V CB -1.367 30.526 31.823 0.116 0.000 0.664 242 V HN 0.588 nan 8.190 nan 0.000 0.450 243 A N -1.122 121.763 122.820 0.108 0.000 1.877 243 A HA -0.162 4.161 4.320 0.005 0.000 0.216 243 A C 1.475 179.233 177.584 0.291 0.000 1.186 243 A CA 1.291 53.429 52.037 0.167 0.000 0.620 243 A CB -0.339 18.658 19.000 -0.005 0.000 0.822 243 A HN 0.669 nan 8.150 nan 0.000 0.443 247 I N 1.321 121.931 120.570 0.068 0.000 2.315 247 I HA -0.076 4.097 4.170 0.005 0.000 0.248 247 I C 2.367 178.442 176.117 -0.070 0.000 1.117 247 I CA 1.963 63.202 61.300 -0.103 0.000 1.404 247 I CB -0.081 37.776 38.000 -0.239 0.000 1.071 247 I HN 0.334 nan 8.210 nan 0.000 0.419 248 E N 0.566 120.758 120.200 -0.013 0.000 2.031 248 E HA -0.314 4.039 4.350 0.005 0.000 0.193 248 E C 2.183 178.769 176.600 -0.023 0.000 0.994 248 E CA 1.421 57.818 56.400 -0.006 0.000 0.800 248 E CB -0.563 29.141 29.700 0.007 0.000 0.752 248 E HN 0.502 nan 8.360 nan 0.000 0.447 249 K N 0.783 121.162 120.400 -0.035 0.000 2.160 249 K HA -0.156 4.166 4.320 0.005 0.000 0.206 249 K C 1.960 178.560 176.600 -0.000 0.000 1.047 249 K CA 1.359 57.637 56.287 -0.014 0.000 0.930 249 K CB -0.054 32.446 32.500 0.001 0.000 0.720 249 K HN 0.084 nan 8.250 nan 0.000 0.450 250 A N 1.086 123.893 122.820 -0.022 0.000 1.930 250 A HA -0.085 4.238 4.320 0.005 0.000 0.215 250 A C 1.790 179.337 177.584 -0.061 0.000 1.176 250 A CA 1.165 53.178 52.037 -0.040 0.000 0.632 250 A CB -0.191 18.768 19.000 -0.069 0.000 0.819 250 A HN 0.281 nan 8.150 nan 0.000 0.445 251 K N -0.432 119.918 120.400 -0.084 0.000 2.001 251 K HA -0.106 4.217 4.320 0.005 0.000 0.208 251 K C 2.137 178.713 176.600 -0.041 0.000 1.048 251 K CA 1.148 57.366 56.287 -0.114 0.000 0.932 251 K CB -0.249 32.138 32.500 -0.188 0.000 0.715 251 K HN 0.223 nan 8.250 nan 0.000 0.437 252 R N 1.159 121.661 120.500 0.004 0.000 2.133 252 R HA -0.137 4.206 4.340 0.005 0.000 0.247 252 R C 2.303 178.661 176.300 0.098 0.000 1.151 252 R CA 1.227 57.366 56.100 0.065 0.000 0.971 252 R CB -0.932 29.396 30.300 0.047 0.000 0.866 252 R HN 0.306 nan 8.270 nan 0.000 0.447 253 L N -0.008 121.238 121.223 0.038 0.000 2.044 253 L HA -0.088 4.255 4.340 0.005 0.000 0.205 253 L C 2.504 179.405 176.870 0.051 0.000 1.075 253 L CA 0.785 55.644 54.840 0.031 0.000 0.747 253 L CB -0.532 41.530 42.059 0.006 0.000 0.903 253 L HN -0.062 nan 8.230 nan 0.000 0.435 254 V N 0.214 120.132 119.914 0.008 0.000 2.392 254 V HA -0.300 3.823 4.120 0.005 0.000 0.249 254 V C 2.270 178.381 176.094 0.027 0.000 1.059 254 V CA 1.735 64.031 62.300 -0.007 0.000 1.051 254 V CB -0.557 31.230 31.823 -0.060 0.000 0.658 254 V HN 0.474 nan 8.190 nan 0.000 0.455 255 E N -0.985 119.246 120.200 0.052 0.000 2.273 255 E HA -0.217 4.136 4.350 0.005 0.000 0.198 255 E C 1.282 177.933 176.600 0.086 0.000 1.002 255 E CA 1.028 57.469 56.400 0.069 0.000 0.828 255 E CB -0.154 29.606 29.700 0.100 0.000 0.747 255 E HN 0.741 nan 8.360 nan 0.000 0.491 256 H N -0.484 118.587 119.070 0.001 0.000 2.469 256 H HA 0.216 4.775 4.556 0.004 0.000 0.286 256 H C -0.061 175.266 175.328 -0.003 0.000 1.106 256 H CA -0.145 55.910 56.048 0.011 0.000 1.055 256 H CB 0.401 30.185 29.762 0.037 0.000 1.618 256 H HN -0.005 nan 8.280 nan 0.000 0.559 257 K N 0.706 121.149 120.400 0.071 0.000 3.281 257 K HA -0.165 4.158 4.320 0.005 0.000 0.295 257 K C -0.408 176.203 176.600 0.018 0.000 1.233 257 K CA 0.549 56.852 56.287 0.027 0.000 0.866 257 K CB -0.645 31.866 32.500 0.018 0.000 1.265 257 K HN 0.330 nan 8.250 nan 0.000 0.482 258 K N 0.906 121.319 120.400 0.021 0.000 2.098 258 K HA 0.207 4.530 4.320 0.005 0.000 0.261 258 K C -0.420 176.163 176.600 -0.027 0.000 0.987 258 K CA -0.833 55.449 56.287 -0.009 0.000 0.916 258 K CB 0.801 33.289 32.500 -0.021 0.000 1.039 258 K HN -0.015 nan 8.250 nan 0.000 0.455 259 D N 1.807 122.185 120.400 -0.037 0.000 2.280 259 D HA 0.194 4.837 4.640 0.005 0.000 0.243 259 D C -0.801 175.472 176.300 -0.045 0.000 1.129 259 D CA -0.188 53.785 54.000 -0.046 0.000 0.848 259 D CB 1.349 42.117 40.800 -0.053 0.000 1.107 259 D HN 0.021 nan 8.370 nan 0.000 0.471 260 V N 3.748 123.634 119.914 -0.047 0.000 2.495 260 V HA 0.459 4.582 4.120 0.005 0.000 0.298 260 V C 0.258 176.331 176.094 -0.035 0.000 1.031 260 V CA -0.818 61.460 62.300 -0.038 0.000 0.871 260 V CB 1.980 33.780 31.823 -0.037 0.000 0.988 260 V HN 0.351 nan 8.190 nan 0.000 0.432 261 I N 5.535 126.095 120.570 -0.017 0.000 2.411 261 I HA 0.478 4.651 4.170 0.005 0.000 0.284 261 I C -0.637 175.494 176.117 0.023 0.000 1.012 261 I CA -0.352 60.945 61.300 -0.004 0.000 1.119 261 I CB 1.643 39.643 38.000 -0.001 0.000 1.261 261 I HN 0.442 nan 8.210 nan 0.000 0.448 262 I N 6.861 127.453 120.570 0.037 0.000 2.312 262 I HA 0.264 4.437 4.170 0.005 0.000 0.291 262 I C -0.107 176.074 176.117 0.106 0.000 1.031 262 I CA -0.471 60.879 61.300 0.083 0.000 1.293 262 I CB 0.876 38.943 38.000 0.111 0.000 1.403 262 I HN 0.352 nan 8.210 nan 0.000 0.484 263 L N 7.266 128.545 121.223 0.093 0.000 2.282 263 L HA 0.269 4.612 4.340 0.005 0.000 0.287 263 L C -0.279 176.646 176.870 0.092 0.000 1.075 263 L CA -0.500 54.392 54.840 0.085 0.000 0.839 263 L CB 0.568 42.663 42.059 0.059 0.000 1.219 263 L HN 0.478 nan 8.230 nan 0.000 0.434 264 L N 3.754 125.041 121.223 0.106 0.000 2.328 264 L HA 0.277 4.620 4.340 0.005 0.000 0.280 264 L C 0.126 176.988 176.870 -0.013 0.000 1.111 264 L CA 0.077 54.958 54.840 0.067 0.000 0.909 264 L CB 0.256 42.373 42.059 0.098 0.000 1.277 264 L HN 0.376 nan 8.230 nan 0.000 0.433 265 D N 3.845 124.235 120.400 -0.017 0.000 2.349 265 D HA 0.097 4.740 4.640 0.005 0.000 0.266 265 D C 0.025 176.271 176.300 -0.090 0.000 1.293 265 D CA 0.946 54.917 54.000 -0.048 0.000 0.926 265 D CB 0.318 41.101 40.800 -0.029 0.000 1.090 265 D HN 0.768 nan 8.370 nan 0.000 0.502 266 S N 2.393 118.019 115.700 -0.123 0.000 3.516 266 S HA -0.265 4.207 4.470 0.005 0.000 0.562 266 S C 1.009 175.471 174.600 -0.230 0.000 0.655 266 S CA 0.088 58.186 58.200 -0.171 0.000 1.400 266 S CB -1.746 61.366 63.200 -0.147 0.000 0.946 266 S HN 0.494 nan 8.310 nan 0.000 0.871 267 I N 3.086 123.467 120.570 -0.316 0.000 2.264 267 I HA -0.113 4.060 4.170 0.005 0.000 0.248 267 I C 2.624 178.514 176.117 -0.378 0.000 1.111 267 I CA 2.755 63.783 61.300 -0.452 0.000 1.382 267 I CB -0.888 36.646 38.000 -0.777 0.000 1.060 267 I HN 1.096 nan 8.210 nan 0.000 0.418 268 T N -0.293 114.076 114.554 -0.308 0.000 2.788 268 T HA -0.189 4.163 4.350 0.005 0.000 0.268 268 T C 2.180 176.801 174.700 -0.132 0.000 1.044 268 T CA 1.183 63.173 62.100 -0.183 0.000 1.139 268 T CB -0.266 68.529 68.868 -0.121 0.000 0.867 268 T HN 0.301 nan 8.240 nan 0.000 0.454 269 R N 0.477 120.881 120.500 -0.160 0.000 2.075 269 R HA 0.053 4.396 4.340 0.005 0.000 0.232 269 R C 2.444 178.637 176.300 -0.179 0.000 1.126 269 R CA 1.048 57.046 56.100 -0.170 0.000 0.963 269 R CB -1.444 28.732 30.300 -0.206 0.000 0.858 269 R HN 0.424 nan 8.270 nan 0.000 0.435 270 L N 1.199 122.305 121.223 -0.194 0.000 2.021 270 L HA -0.171 4.171 4.340 0.005 0.000 0.215 270 L C 2.177 179.026 176.870 -0.036 0.000 1.074 270 L CA 2.194 56.925 54.840 -0.181 0.000 0.760 270 L CB -1.026 40.888 42.059 -0.243 0.000 0.889 270 L HN 0.177 nan 8.230 nan 0.000 0.433 271 A N -0.614 122.222 122.820 0.026 0.000 1.933 271 A HA -0.186 4.137 4.320 0.005 0.000 0.218 271 A C 2.255 179.905 177.584 0.110 0.000 1.175 271 A CA 1.470 53.601 52.037 0.156 0.000 0.628 271 A CB -0.470 18.627 19.000 0.162 0.000 0.814 271 A HN 0.487 nan 8.150 nan 0.000 0.444 272 R N -0.056 120.455 120.500 0.019 0.000 2.073 272 R HA -0.106 4.237 4.340 0.005 0.000 0.234 272 R C 2.442 178.754 176.300 0.021 0.000 1.134 272 R CA 1.469 57.577 56.100 0.013 0.000 0.952 272 R CB -1.472 28.810 30.300 -0.031 0.000 0.850 272 R HN 0.515 nan 8.270 nan 0.000 0.433 273 A N 0.993 123.793 122.820 -0.034 0.000 1.869 273 A HA -0.233 4.090 4.320 0.005 0.000 0.218 273 A C 2.110 179.687 177.584 -0.011 0.000 1.203 273 A CA 1.645 53.658 52.037 -0.039 0.000 0.638 273 A CB -0.998 17.929 19.000 -0.123 0.000 0.831 273 A HN 0.312 nan 8.150 nan 0.000 0.450 274 Y N 0.041 120.362 120.300 0.036 0.000 2.256 274 Y HA -0.192 4.361 4.550 0.004 0.000 0.288 274 Y C 2.429 178.356 175.900 0.045 0.000 1.155 274 Y CA 1.528 59.654 58.100 0.042 0.000 1.203 274 Y CB -0.598 37.889 38.460 0.046 0.000 0.980 274 Y HN 0.497 nan 8.280 nan 0.000 0.530 275 N N -0.488 118.331 118.700 0.199 0.000 2.289 275 N HA -0.153 4.590 4.740 0.005 0.000 0.184 275 N C 1.890 177.457 175.510 0.095 0.000 1.016 275 N CA 1.806 54.934 53.050 0.129 0.000 0.872 275 N CB -0.270 38.276 38.487 0.097 0.000 0.973 275 N HN 0.427 nan 8.380 nan 0.000 0.433 276 T N -3.027 111.577 114.554 0.083 0.000 3.031 276 T HA 0.100 4.452 4.350 0.005 0.000 0.254 276 T C 1.760 176.498 174.700 0.064 0.000 1.060 276 T CA 0.595 62.733 62.100 0.063 0.000 1.135 276 T CB -0.438 68.461 68.868 0.052 0.000 0.896 276 T HN -0.085 nan 8.240 nan 0.000 0.472 277 V N 1.305 121.264 119.914 0.075 0.000 2.951 277 V HA 0.237 4.359 4.120 0.005 0.000 0.255 277 V C 1.249 177.399 176.094 0.094 0.000 1.088 277 V CA 0.379 62.721 62.300 0.069 0.000 1.109 277 V CB 0.156 32.008 31.823 0.048 0.000 0.724 277 V HN 0.366 nan 8.190 nan 0.000 0.471 278 V N 2.298 122.284 119.914 0.120 0.000 2.461 278 V HA 0.250 4.373 4.120 0.005 0.000 0.275 278 V C -1.947 174.193 176.094 0.077 0.000 1.047 278 V CA -1.752 60.616 62.300 0.114 0.000 0.955 278 V CB 1.177 33.082 31.823 0.136 0.000 0.988 278 V HN 0.352 nan 8.190 nan 0.000 0.471 279 P HA -0.013 nan 4.420 nan 0.000 0.255 279 P C 0.124 177.452 177.300 0.046 0.000 1.151 279 P CA 0.437 63.566 63.100 0.049 0.000 0.767 279 P CB 0.069 31.795 31.700 0.045 0.000 0.736 286 T N -3.630 110.931 114.554 0.011 0.000 3.087 286 T HA 0.452 4.805 4.350 0.005 0.000 0.283 286 T C 0.617 175.325 174.700 0.014 0.000 0.956 286 T CA 0.515 62.620 62.100 0.009 0.000 0.894 286 T CB 0.672 69.543 68.868 0.005 0.000 1.160 286 T HN 1.185 nan 8.240 nan 0.000 0.532 287 G N -0.799 108.011 108.800 0.017 0.000 4.398 287 G HA2 0.448 4.411 3.960 0.005 0.000 0.224 287 G HA3 0.448 4.411 3.960 0.005 0.000 0.224 287 G C 0.795 175.707 174.900 0.020 0.000 0.991 287 G CA 0.233 45.344 45.100 0.018 0.000 1.262 287 G HN 1.350 nan 8.290 nan 0.000 0.704 288 G N -1.232 107.580 108.800 0.019 0.000 2.259 288 G HA2 0.048 4.011 3.960 0.005 0.000 0.217 288 G HA3 0.048 4.011 3.960 0.005 0.000 0.217 288 G C 0.589 175.505 174.900 0.027 0.000 1.001 288 G CA 0.539 45.652 45.100 0.021 0.000 0.627 288 G HN 1.901 nan 8.290 nan 0.000 0.501 289 V N 2.144 122.076 119.914 0.029 0.000 2.394 289 V HA 0.619 4.742 4.120 0.005 0.000 0.282 289 V C -0.110 176.002 176.094 0.031 0.000 1.031 289 V CA -0.324 61.999 62.300 0.037 0.000 0.881 289 V CB 1.604 33.455 31.823 0.047 0.000 0.982 289 V HN 0.346 nan 8.190 nan 0.000 0.451 290 D N 5.514 125.935 120.400 0.035 0.000 2.389 290 D HA 0.298 4.940 4.640 0.005 0.000 0.247 290 D C 1.026 177.340 176.300 0.024 0.000 1.128 290 D CA 0.555 54.572 54.000 0.028 0.000 0.884 290 D CB 2.070 42.892 40.800 0.036 0.000 1.194 290 D HN 0.728 nan 8.370 nan 0.000 0.441 291 A N 5.075 127.901 122.820 0.010 0.000 1.873 291 A HA -0.278 4.044 4.320 0.005 0.000 0.218 291 A C 1.997 179.582 177.584 0.001 0.000 1.193 291 A CA 1.521 53.556 52.037 -0.004 0.000 0.629 291 A CB -0.731 18.260 19.000 -0.016 0.000 0.826 291 A HN 0.836 nan 8.150 nan 0.000 0.447 292 N N 0.132 118.837 118.700 0.009 0.000 2.258 292 N HA -0.181 4.562 4.740 0.005 0.000 0.187 292 N C 1.806 177.345 175.510 0.049 0.000 1.012 292 N CA 1.361 54.423 53.050 0.020 0.000 0.870 292 N CB -0.219 38.283 38.487 0.025 0.000 0.977 292 N HN 0.483 nan 8.380 nan 0.000 0.434 293 A N 1.462 124.313 122.820 0.051 0.000 1.841 293 A HA -0.067 4.256 4.320 0.005 0.000 0.214 293 A C 2.310 179.910 177.584 0.027 0.000 1.195 293 A CA 0.867 52.943 52.037 0.065 0.000 0.611 293 A CB -0.926 18.137 19.000 0.104 0.000 0.835 293 A HN 0.304 nan 8.150 nan 0.000 0.443 294 L N -0.582 120.667 121.223 0.044 0.000 2.230 294 L HA -0.371 3.972 4.340 0.005 0.000 0.217 294 L C 2.436 179.314 176.870 0.014 0.000 1.090 294 L CA 1.944 56.802 54.840 0.030 0.000 0.771 294 L CB -1.301 40.737 42.059 -0.036 0.000 0.892 294 L HN 0.673 nan 8.230 nan 0.000 0.438 295 H N 1.059 120.065 119.070 -0.106 0.000 2.272 295 H HA -0.252 4.307 4.556 0.004 0.000 0.289 295 H C 2.519 177.770 175.328 -0.127 0.000 1.100 295 H CA 2.188 58.174 56.048 -0.103 0.000 1.209 295 H CB 0.154 29.862 29.762 -0.090 0.000 1.348 295 H HN 0.329 nan 8.280 nan 0.000 0.481 296 R N -0.300 119.947 120.500 -0.421 0.000 2.066 296 R HA -0.068 4.274 4.340 0.005 0.000 0.232 296 R C -0.551 175.588 176.300 -0.268 0.000 1.131 296 R CA 1.302 57.047 56.100 -0.593 0.000 0.955 296 R CB -1.773 27.832 30.300 -1.157 0.000 0.851 296 R HN 0.463 nan 8.270 nan 0.000 0.432 297 P HA -0.179 nan 4.420 nan 0.000 0.216 297 P C 1.135 178.676 177.300 0.402 0.000 1.157 297 P CA 1.557 64.785 63.100 0.212 0.000 0.880 297 P CB -0.144 31.773 31.700 0.363 0.000 0.791 298 K N -0.809 119.770 120.400 0.300 0.000 2.002 298 K HA -0.127 4.196 4.320 0.005 0.000 0.209 298 K C 2.249 179.040 176.600 0.318 0.000 1.048 298 K CA 1.044 57.526 56.287 0.325 0.000 0.930 298 K CB -0.471 32.082 32.500 0.088 0.000 0.714 298 K HN -0.021 nan 8.250 nan 0.000 0.438 299 R N 0.589 121.207 120.500 0.197 0.000 2.162 299 R HA -0.220 4.123 4.340 0.005 0.000 0.245 299 R C 2.204 178.658 176.300 0.255 0.000 1.129 299 R CA 1.851 58.049 56.100 0.163 0.000 0.940 299 R CB -1.052 29.256 30.300 0.013 0.000 0.875 299 R HN 0.286 nan 8.270 nan 0.000 0.437 300 F N -0.020 120.022 119.950 0.154 0.000 2.046 300 F HA -0.255 4.274 4.527 0.004 0.000 0.297 300 F C 2.388 178.349 175.800 0.268 0.000 1.123 300 F CA 1.799 59.916 58.000 0.195 0.000 1.199 300 F CB -0.636 38.494 39.000 0.216 0.000 0.972 300 F HN 0.022 nan 8.300 nan 0.000 0.474 301 F N 0.688 120.949 119.950 0.518 0.000 2.134 301 F HA -0.101 4.429 4.527 0.004 0.000 0.299 301 F C 2.433 178.341 175.800 0.180 0.000 1.097 301 F CA 0.986 59.201 58.000 0.358 0.000 1.264 301 F CB -0.743 38.492 39.000 0.391 0.000 1.001 301 F HN 0.084 nan 8.300 nan 0.000 0.479 302 G N -0.361 108.607 108.800 0.280 0.000 2.499 302 G HA2 -0.293 3.670 3.960 0.005 0.000 0.221 302 G HA3 -0.293 3.670 3.960 0.005 0.000 0.221 302 G C 1.654 176.538 174.900 -0.026 0.000 1.109 302 G CA 0.700 45.849 45.100 0.082 0.000 0.749 302 G HN 0.525 nan 8.290 nan 0.000 0.568 303 A N 0.673 123.467 122.820 -0.043 0.000 2.015 303 A HA 0.528 4.851 4.320 0.005 0.000 0.219 303 A C 1.868 179.354 177.584 -0.164 0.000 1.163 303 A CA 1.103 53.065 52.037 -0.125 0.000 0.646 303 A CB -0.562 18.324 19.000 -0.190 0.000 0.806 303 A HN 1.025 nan 8.150 nan 0.000 0.448 304 A N 0.767 123.473 122.820 -0.189 0.000 2.587 304 A HA 0.406 4.729 4.320 0.005 0.000 0.235 304 A C 0.638 178.129 177.584 -0.155 0.000 1.044 304 A CA 0.797 52.721 52.037 -0.188 0.000 0.754 304 A CB -0.198 18.653 19.000 -0.247 0.000 0.968 304 A HN 0.912 nan 8.150 nan 0.000 0.509 305 R N 1.287 121.710 120.500 -0.127 0.000 2.833 305 R HA 0.215 4.558 4.340 0.005 0.000 0.259 305 R C -1.496 174.752 176.300 -0.086 0.000 1.047 305 R CA -0.861 55.178 56.100 -0.102 0.000 0.916 305 R CB 0.437 30.678 30.300 -0.097 0.000 1.259 305 R HN 0.537 nan 8.270 nan 0.000 0.482 306 N N 1.564 120.222 118.700 -0.070 0.000 2.405 306 N HA 0.137 4.879 4.740 0.005 0.000 0.260 306 N C -0.728 174.750 175.510 -0.054 0.000 1.152 306 N CA -0.202 52.813 53.050 -0.059 0.000 0.948 306 N CB 1.196 39.654 38.487 -0.050 0.000 1.111 306 N HN 0.468 nan 8.380 nan 0.000 0.485 307 V N 4.332 124.213 119.914 -0.056 0.000 2.439 307 V HA -0.001 4.122 4.120 0.005 0.000 0.271 307 V C 1.720 177.791 176.094 -0.039 0.000 1.040 307 V CA -0.081 62.188 62.300 -0.052 0.000 1.002 307 V CB 0.669 32.459 31.823 -0.055 0.000 1.000 307 V HN 0.792 nan 8.190 nan 0.000 0.477 308 E N 4.043 124.223 120.200 -0.033 0.000 2.085 308 E HA -0.205 4.147 4.350 0.005 0.000 0.194 308 E C 1.381 177.967 176.600 -0.023 0.000 0.994 308 E CA 1.473 57.858 56.400 -0.025 0.000 0.801 308 E CB 0.254 29.942 29.700 -0.020 0.000 0.743 308 E HN 0.862 nan 8.360 nan 0.000 0.453 309 E N 0.163 120.349 120.200 -0.025 0.000 2.359 309 E HA 0.178 4.531 4.350 0.005 0.000 0.187 309 E C 0.487 177.074 176.600 -0.023 0.000 1.081 309 E CA 0.547 56.934 56.400 -0.022 0.000 0.929 309 E CB 0.191 29.878 29.700 -0.022 0.000 1.086 309 E HN 0.291 nan 8.360 nan 0.000 0.462 310 G N -0.358 108.428 108.800 -0.024 0.000 2.650 310 G HA2 0.309 4.272 3.960 0.005 0.000 0.686 310 G HA3 0.309 4.272 3.960 0.005 0.000 0.686 310 G C 0.173 175.059 174.900 -0.025 0.000 1.205 310 G CA -0.270 44.817 45.100 -0.022 0.000 0.781 310 G HN 0.900 nan 8.290 nan 0.000 0.648 311 G N -0.877 107.908 108.800 -0.024 0.000 2.795 311 G HA2 0.498 4.461 3.960 0.005 0.000 0.664 311 G HA3 0.498 4.461 3.960 0.005 0.000 0.664 311 G C 0.249 175.123 174.900 -0.043 0.000 1.381 311 G CA 0.828 45.910 45.100 -0.028 0.000 0.853 311 G HN 3.111 nan 8.290 nan 0.000 0.545 312 S N -1.760 113.909 115.700 -0.052 0.000 2.580 312 S HA 0.613 5.086 4.470 0.005 0.000 0.281 312 S C -1.413 173.143 174.600 -0.074 0.000 1.129 312 S CA -0.171 57.990 58.200 -0.066 0.000 0.862 312 S CB 1.799 64.960 63.200 -0.065 0.000 1.090 312 S HN 2.230 nan 8.310 nan 0.000 0.451 313 L N 2.728 123.897 121.223 -0.090 0.000 2.294 313 L HA 0.782 5.125 4.340 0.005 0.000 0.283 313 L C -0.042 176.770 176.870 -0.097 0.000 1.015 313 L CA 0.325 55.106 54.840 -0.099 0.000 0.831 313 L CB 1.317 43.297 42.059 -0.131 0.000 1.217 313 L HN 1.075 nan 8.230 nan 0.000 0.420 314 T N 4.901 119.410 114.554 -0.075 0.000 2.823 314 T HA 0.759 5.111 4.350 0.005 0.000 0.279 314 T C -0.453 174.230 174.700 -0.027 0.000 0.998 314 T CA -0.470 61.593 62.100 -0.063 0.000 0.994 314 T CB 0.698 69.533 68.868 -0.056 0.000 0.960 314 T HN 0.478 nan 8.240 nan 0.000 0.448 315 I N 4.706 125.273 120.570 -0.005 0.000 2.499 315 I HA 0.428 4.601 4.170 0.005 0.000 0.288 315 I C -0.717 175.498 176.117 0.163 0.000 1.048 315 I CA -1.130 60.228 61.300 0.097 0.000 1.062 315 I CB 2.046 40.141 38.000 0.159 0.000 1.238 315 I HN 0.542 nan 8.210 nan 0.000 0.426 316 I N 5.214 125.880 120.570 0.161 0.000 2.362 316 I HA 0.657 4.830 4.170 0.005 0.000 0.289 316 I C 0.087 176.295 176.117 0.151 0.000 0.994 316 I CA -0.418 60.977 61.300 0.158 0.000 1.158 316 I CB 1.513 39.564 38.000 0.085 0.000 1.315 316 I HN 0.580 nan 8.210 nan 0.000 0.451 317 A N 4.553 127.456 122.820 0.139 0.000 2.386 317 A HA 0.751 5.074 4.320 0.005 0.000 0.311 317 A C 0.127 177.655 177.584 -0.094 0.000 1.068 317 A CA -0.557 51.473 52.037 -0.010 0.000 0.743 317 A CB 1.268 20.191 19.000 -0.129 0.000 1.258 317 A HN 0.745 nan 8.150 nan 0.000 0.429 318 T N -0.098 114.390 114.554 -0.110 0.000 2.907 318 T HA 0.588 4.941 4.350 0.005 0.000 0.298 318 T C 0.110 174.691 174.700 -0.198 0.000 1.017 318 T CA 0.204 62.224 62.100 -0.132 0.000 1.118 318 T CB 1.249 70.054 68.868 -0.105 0.000 0.948 318 T HN 1.663 nan 8.240 nan 0.000 0.531 319 A N 3.996 126.702 122.820 -0.190 0.000 2.323 319 A HA 0.618 4.941 4.320 0.005 0.000 0.305 319 A C 0.025 177.491 177.584 -0.196 0.000 1.275 319 A CA -0.937 50.985 52.037 -0.193 0.000 0.804 319 A CB 0.338 19.272 19.000 -0.110 0.000 1.152 319 A HN 0.910 nan 8.150 nan 0.000 0.487 320 L N 2.925 124.051 121.223 -0.163 0.000 2.417 320 L HA 0.487 4.829 4.340 0.005 0.000 0.268 320 L C -0.102 176.671 176.870 -0.163 0.000 1.158 320 L CA -0.118 54.632 54.840 -0.149 0.000 0.819 320 L CB 0.597 42.587 42.059 -0.114 0.000 1.112 320 L HN 0.488 nan 8.230 nan 0.000 0.458 321 I N 0.813 121.281 120.570 -0.169 0.000 2.984 321 I HA 0.149 4.322 4.170 0.005 0.000 0.303 321 I C -0.742 175.303 176.117 -0.120 0.000 1.381 321 I CA -0.377 60.810 61.300 -0.189 0.000 0.988 321 I CB 1.991 39.773 38.000 -0.364 0.000 1.307 321 I HN 0.587 nan 8.210 nan 0.000 0.460 322 D N 1.721 122.071 120.400 -0.084 0.000 2.772 322 D HA -0.162 4.481 4.640 0.005 0.000 0.233 322 D C 1.120 177.389 176.300 -0.052 0.000 1.143 322 D CA 1.451 55.417 54.000 -0.058 0.000 0.700 322 D CB -0.767 39.996 40.800 -0.062 0.000 1.076 322 D HN 0.782 nan 8.370 nan 0.000 0.430 323 T N -3.928 110.597 114.554 -0.048 0.000 3.086 323 T HA 0.371 4.724 4.350 0.005 0.000 0.250 323 T C 1.691 176.370 174.700 -0.034 0.000 1.074 323 T CA 0.624 62.697 62.100 -0.046 0.000 0.988 323 T CB 0.585 69.424 68.868 -0.049 0.000 0.988 323 T HN 0.840 nan 8.240 nan 0.000 0.530 324 G N 1.094 109.879 108.800 -0.025 0.000 2.225 324 G HA2 -0.245 3.718 3.960 0.005 0.000 0.267 324 G HA3 -0.245 3.718 3.960 0.005 0.000 0.267 324 G C 0.068 174.960 174.900 -0.014 0.000 1.024 324 G CA 0.418 45.507 45.100 -0.017 0.000 0.784 324 G HN 1.121 nan 8.290 nan 0.000 0.507 325 S N -0.714 114.979 115.700 -0.013 0.000 2.498 325 S HA 0.671 5.144 4.470 0.005 0.000 0.317 325 S C 0.658 175.261 174.600 0.005 0.000 1.090 325 S CA -0.404 57.791 58.200 -0.008 0.000 1.089 325 S CB 1.080 64.271 63.200 -0.015 0.000 0.997 325 S HN 0.447 nan 8.310 nan 0.000 0.470 329 E N 1.197 121.438 120.200 0.068 0.000 2.031 329 E HA -0.055 4.298 4.350 0.005 0.000 0.193 329 E C 2.180 178.862 176.600 0.137 0.000 0.994 329 E CA 0.816 57.282 56.400 0.110 0.000 0.800 329 E CB -0.181 29.565 29.700 0.077 0.000 0.752 329 E HN 0.111 nan 8.360 nan 0.000 0.447 330 V N 1.236 121.206 119.914 0.093 0.000 2.594 330 V HA -0.219 3.904 4.120 0.005 0.000 0.253 330 V C 2.340 178.497 176.094 0.105 0.000 1.069 330 V CA 1.122 63.469 62.300 0.078 0.000 1.082 330 V CB -0.344 31.510 31.823 0.053 0.000 0.680 330 V HN 0.197 nan 8.190 nan 0.000 0.469 331 I N -1.258 119.401 120.570 0.149 0.000 2.233 331 I HA -0.237 3.936 4.170 0.005 0.000 0.243 331 I C 2.372 178.696 176.117 0.345 0.000 1.093 331 I CA 1.733 63.174 61.300 0.235 0.000 1.380 331 I CB -0.404 37.714 38.000 0.197 0.000 1.067 331 I HN 0.396 nan 8.210 nan 0.000 0.413 332 Y N 2.126 122.507 120.300 0.136 0.000 2.128 332 Y HA -0.307 4.245 4.550 0.004 0.000 0.284 332 Y C 2.464 178.454 175.900 0.150 0.000 1.154 332 Y CA 1.612 59.786 58.100 0.124 0.000 1.149 332 Y CB -0.429 38.060 38.460 0.047 0.000 0.976 332 Y HN 0.127 nan 8.280 nan 0.000 0.505 333 E N 0.583 120.769 120.200 -0.024 0.000 2.068 333 E HA -0.259 4.094 4.350 0.005 0.000 0.207 333 E C 1.959 178.487 176.600 -0.120 0.000 1.032 333 E CA 1.921 58.241 56.400 -0.134 0.000 0.839 333 E CB -0.419 29.265 29.700 -0.026 0.000 0.758 333 E HN 0.635 nan 8.360 nan 0.000 0.457 334 E N -0.754 119.413 120.200 -0.055 0.000 2.409 334 E HA -0.104 4.248 4.350 0.005 0.000 0.198 334 E C 1.674 178.076 176.600 -0.331 0.000 1.024 334 E CA 0.427 56.716 56.400 -0.184 0.000 0.861 334 E CB -0.146 29.415 29.700 -0.233 0.000 0.788 334 E HN 0.303 nan 8.360 nan 0.000 0.521 335 F N 0.808 120.716 119.950 -0.070 0.000 2.717 335 F HA 0.131 4.661 4.527 0.004 0.000 0.295 335 F C 0.907 176.691 175.800 -0.027 0.000 1.117 335 F CA -0.188 57.799 58.000 -0.022 0.000 1.361 335 F CB 0.324 39.299 39.000 -0.043 0.000 1.112 335 F HN -0.342 nan 8.300 nan 0.000 0.594 336 K N 0.811 121.198 120.400 -0.023 0.000 2.511 336 K HA 0.079 4.402 4.320 0.005 0.000 0.277 336 K C 1.280 177.892 176.600 0.019 0.000 1.025 336 K CA 1.088 57.334 56.287 -0.068 0.000 1.112 336 K CB -0.272 32.114 32.500 -0.189 0.000 0.859 336 K HN 0.439 nan 8.250 nan 0.000 0.485 337 G N 1.924 110.763 108.800 0.065 0.000 2.184 337 G HA2 -0.361 3.601 3.960 0.005 0.000 0.264 337 G HA3 -0.361 3.601 3.960 0.005 0.000 0.264 337 G C 0.917 175.870 174.900 0.088 0.000 0.975 337 G CA 0.950 46.088 45.100 0.062 0.000 0.642 337 G HN 0.722 nan 8.290 nan 0.000 0.536 338 T N -1.618 113.034 114.554 0.163 0.000 3.014 338 T HA 0.437 4.790 4.350 0.005 0.000 0.263 338 T C 1.656 176.460 174.700 0.174 0.000 1.078 338 T CA 1.366 63.584 62.100 0.197 0.000 1.135 338 T CB 0.254 69.337 68.868 0.358 0.000 0.895 338 T HN 1.361 nan 8.240 nan 0.000 0.480 339 G N 2.192 111.139 108.800 0.245 0.000 2.580 339 G HA2 0.521 4.484 3.960 0.005 0.000 0.278 339 G HA3 0.521 4.484 3.960 0.005 0.000 0.278 339 G C -0.453 174.484 174.900 0.062 0.000 1.212 339 G CA -0.734 44.462 45.100 0.160 0.000 0.939 339 G HN 0.644 nan 8.290 nan 0.000 0.513 343 L N 2.472 123.677 121.223 -0.029 0.000 2.319 343 L HA 0.460 4.803 4.340 0.005 0.000 0.281 343 L C -1.442 175.375 176.870 -0.088 0.000 1.005 343 L CA -0.491 54.342 54.840 -0.012 0.000 0.828 343 L CB 0.660 42.713 42.059 -0.010 0.000 1.227 343 L HN 0.672 nan 8.230 nan 0.000 0.415 344 H N 4.721 123.788 119.070 -0.005 0.000 2.489 344 H HA 0.590 5.148 4.556 0.005 0.000 0.322 344 H C -0.608 174.706 175.328 -0.023 0.000 1.091 344 H CA -0.162 55.877 56.048 -0.015 0.000 1.291 344 H CB 1.258 31.016 29.762 -0.007 0.000 1.436 344 H HN 0.483 nan 8.280 nan 0.000 0.480 345 L N 1.912 123.162 121.223 0.045 0.000 2.334 345 L HA 0.429 4.772 4.340 0.005 0.000 0.276 345 L C -0.034 176.837 176.870 0.002 0.000 1.014 345 L CA -0.708 54.135 54.840 0.006 0.000 0.815 345 L CB 1.826 43.861 42.059 -0.039 0.000 1.268 345 L HN 0.527 nan 8.230 nan 0.000 0.428 346 S N 2.131 117.823 115.700 -0.014 0.000 2.552 346 S HA 0.333 4.806 4.470 0.005 0.000 0.314 346 S C 0.685 175.254 174.600 -0.051 0.000 1.099 346 S CA -0.705 57.481 58.200 -0.023 0.000 1.070 346 S CB 1.736 64.930 63.200 -0.011 0.000 0.998 346 S HN 0.720 nan 8.310 nan 0.000 0.474 347 R N 3.442 123.910 120.500 -0.054 0.000 2.127 347 R HA -0.081 4.262 4.340 0.005 0.000 0.238 347 R C 1.863 178.125 176.300 -0.064 0.000 1.134 347 R CA 1.825 57.886 56.100 -0.065 0.000 0.975 347 R CB -0.113 30.154 30.300 -0.054 0.000 0.865 347 R HN 0.686 nan 8.270 nan 0.000 0.447 348 K N 0.268 120.640 120.400 -0.047 0.000 1.987 348 K HA -0.186 4.137 4.320 0.005 0.000 0.216 348 K C 2.038 178.608 176.600 -0.051 0.000 1.051 348 K CA 1.913 58.176 56.287 -0.041 0.000 0.942 348 K CB -0.352 32.131 32.500 -0.028 0.000 0.722 348 K HN 0.262 nan 8.250 nan 0.000 0.444 349 I N 1.041 121.580 120.570 -0.052 0.000 2.423 349 I HA -0.268 3.905 4.170 0.005 0.000 0.254 349 I C 2.539 178.590 176.117 -0.110 0.000 1.151 349 I CA 1.057 62.322 61.300 -0.059 0.000 1.421 349 I CB -0.640 37.334 38.000 -0.044 0.000 1.079 349 I HN 0.183 nan 8.210 nan 0.000 0.431 350 A N 0.807 123.541 122.820 -0.142 0.000 1.855 350 A HA -0.117 4.206 4.320 0.005 0.000 0.213 350 A C 2.176 179.659 177.584 -0.169 0.000 1.195 350 A CA 0.920 52.819 52.037 -0.230 0.000 0.610 350 A CB -0.397 18.470 19.000 -0.222 0.000 0.837 350 A HN 0.283 nan 8.150 nan 0.000 0.444 351 E N 0.383 120.522 120.200 -0.102 0.000 2.284 351 E HA -0.192 4.160 4.350 0.005 0.000 0.200 351 E C 1.054 177.627 176.600 -0.045 0.000 1.008 351 E CA 1.218 57.580 56.400 -0.064 0.000 0.829 351 E CB -0.238 29.436 29.700 -0.043 0.000 0.744 351 E HN 0.591 nan 8.360 nan 0.000 0.491 352 K N 0.007 120.379 120.400 -0.047 0.000 2.500 352 K HA 0.177 4.499 4.320 0.005 0.000 0.206 352 K C -0.077 176.522 176.600 -0.001 0.000 1.034 352 K CA -0.210 56.066 56.287 -0.018 0.000 1.179 352 K CB 0.306 32.799 32.500 -0.011 0.000 0.884 352 K HN -0.061 nan 8.250 nan 0.000 0.493 353 R N -0.255 120.234 120.500 -0.018 0.000 3.758 353 R HA -0.155 4.187 4.340 0.005 0.000 0.299 353 R C -0.610 175.766 176.300 0.126 0.000 1.182 353 R CA 0.318 56.460 56.100 0.071 0.000 0.809 353 R CB -1.953 28.425 30.300 0.129 0.000 1.249 353 R HN -0.020 nan 8.270 nan 0.000 0.497 354 V N -0.034 119.886 119.914 0.010 0.000 2.644 354 V HA 0.250 4.373 4.120 0.005 0.000 0.295 354 V C 1.019 177.121 176.094 0.014 0.000 1.053 354 V CA -0.053 62.285 62.300 0.064 0.000 0.987 354 V CB 1.285 33.121 31.823 0.021 0.000 1.006 354 V HN 0.094 nan 8.190 nan 0.000 0.472 355 F N 1.526 121.478 119.950 0.004 0.000 2.637 355 F HA 0.239 4.769 4.527 0.004 0.000 0.284 355 F C -0.334 175.470 175.800 0.006 0.000 1.105 355 F CA 0.134 58.135 58.000 0.003 0.000 1.356 355 F CB -0.646 38.353 39.000 -0.001 0.000 1.096 355 F HN 0.457 nan 8.300 nan 0.000 0.616 356 P HA -0.226 nan 4.420 nan 0.000 0.218 356 P C 1.056 178.375 177.300 0.032 0.000 1.146 356 P CA 2.382 65.536 63.100 0.090 0.000 0.820 356 P CB -0.008 31.740 31.700 0.080 0.000 0.778 357 A N -1.737 121.071 122.820 -0.019 0.000 1.467 357 A HA -0.301 4.022 4.320 0.005 0.000 0.224 357 A C 0.787 178.374 177.584 0.005 0.000 0.419 357 A CA 1.252 53.263 52.037 -0.044 0.000 1.100 357 A CB -2.795 16.163 19.000 -0.069 0.000 1.463 357 A HN 0.220 nan 8.150 nan 0.000 0.719 358 I N 2.435 123.026 120.570 0.034 0.000 3.298 358 I HA -0.072 4.101 4.170 0.005 0.000 0.327 358 I C 0.472 176.642 176.117 0.088 0.000 1.247 358 I CA 1.193 62.533 61.300 0.067 0.000 1.416 358 I CB -0.180 37.875 38.000 0.091 0.000 1.360 358 I HN 0.601 nan 8.210 nan 0.000 0.507 359 D N 7.443 127.893 120.400 0.083 0.000 2.365 359 D HA -0.051 4.592 4.640 0.005 0.000 0.237 359 D C 0.644 177.009 176.300 0.108 0.000 1.190 359 D CA -0.294 53.754 54.000 0.079 0.000 0.867 359 D CB 0.669 41.489 40.800 0.034 0.000 1.050 359 D HN 0.499 nan 8.370 nan 0.000 0.491 360 Y N 4.657 124.958 120.300 0.002 0.000 2.053 360 Y HA -0.317 4.236 4.550 0.005 0.000 0.277 360 Y C 1.574 177.462 175.900 -0.020 0.000 1.159 360 Y CA 2.107 60.208 58.100 0.002 0.000 1.125 360 Y CB -0.334 38.132 38.460 0.011 0.000 0.969 360 Y HN 0.409 nan 8.280 nan 0.000 0.492 361 N N 0.187 118.945 118.700 0.097 0.000 2.334 361 N HA -0.167 4.576 4.740 0.005 0.000 0.187 361 N C 1.378 176.822 175.510 -0.111 0.000 1.016 361 N CA 1.461 54.487 53.050 -0.039 0.000 0.879 361 N CB -0.275 38.154 38.487 -0.096 0.000 0.965 361 N HN 0.453 nan 8.380 nan 0.000 0.438 362 R N -0.693 119.738 120.500 -0.115 0.000 2.397 362 R HA 0.272 4.615 4.340 0.005 0.000 0.241 362 R C 0.007 176.264 176.300 -0.071 0.000 0.914 362 R CA -0.082 55.909 56.100 -0.181 0.000 1.071 362 R CB 0.614 30.680 30.300 -0.390 0.000 1.116 362 R HN -0.012 nan 8.270 nan 0.000 0.524 363 S N -0.484 115.187 115.700 -0.049 0.000 2.713 363 S HA 0.822 5.295 4.470 0.005 0.000 0.283 363 S C 0.124 174.657 174.600 -0.112 0.000 1.161 363 S CA -0.407 57.792 58.200 -0.002 0.000 0.999 363 S CB 1.980 65.172 63.200 -0.013 0.000 1.039 363 S HN 0.382 nan 8.310 nan 0.000 0.548 364 G N -0.008 108.746 108.800 -0.077 0.000 2.352 364 G HA2 0.389 4.352 3.960 0.005 0.000 0.305 364 G HA3 0.389 4.352 3.960 0.005 0.000 0.305 364 G C -0.947 173.923 174.900 -0.049 0.000 1.537 364 G CA -0.238 44.797 45.100 -0.108 0.000 0.959 364 G HN 0.845 nan 8.290 nan 0.000 0.668 365 T N -0.494 114.022 114.554 -0.064 0.000 2.916 365 T HA 0.760 5.112 4.350 0.005 0.000 0.292 365 T C 0.134 174.815 174.700 -0.032 0.000 1.055 365 T CA -0.652 61.428 62.100 -0.034 0.000 1.009 365 T CB 1.595 70.442 68.868 -0.036 0.000 1.118 365 T HN 0.661 nan 8.240 nan 0.000 0.497 366 R N 1.971 122.464 120.500 -0.011 0.000 2.560 366 R HA 0.322 4.665 4.340 0.005 0.000 0.270 366 R C 0.358 176.658 176.300 -0.001 0.000 1.074 366 R CA -0.659 55.441 56.100 0.000 0.000 1.140 366 R CB 0.406 30.710 30.300 0.007 0.000 1.073 366 R HN 0.799 nan 8.270 nan 0.000 0.527 367 K N 1.262 121.672 120.400 0.016 0.000 3.078 367 K HA -0.273 4.050 4.320 0.005 0.000 0.261 367 K C 0.589 177.196 176.600 0.012 0.000 0.947 367 K CA 0.878 57.179 56.287 0.022 0.000 0.702 367 K CB -0.879 31.629 32.500 0.013 0.000 1.318 367 K HN 0.704 nan 8.250 nan 0.000 0.473 368 E N 1.240 121.441 120.200 0.001 0.000 2.136 368 E HA -0.263 4.090 4.350 0.005 0.000 0.202 368 E C 1.920 178.526 176.600 0.010 0.000 1.019 368 E CA 1.946 58.333 56.400 -0.022 0.000 0.819 368 E CB 0.001 29.654 29.700 -0.078 0.000 0.739 368 E HN 0.584 nan 8.360 nan 0.000 0.458 369 E N 0.776 121.009 120.200 0.056 0.000 2.273 369 E HA -0.233 4.119 4.350 0.005 0.000 0.198 369 E C 1.786 178.410 176.600 0.040 0.000 1.002 369 E CA 1.109 57.553 56.400 0.074 0.000 0.828 369 E CB -0.270 29.489 29.700 0.098 0.000 0.747 369 E HN 0.401 nan 8.360 nan 0.000 0.491 370 L N -0.050 121.187 121.223 0.023 0.000 2.529 370 L HA 0.112 4.454 4.340 0.005 0.000 0.223 370 L C 1.841 178.712 176.870 0.002 0.000 1.113 370 L CA 0.111 54.958 54.840 0.012 0.000 0.861 370 L CB 0.085 42.147 42.059 0.006 0.000 1.012 370 L HN 0.058 nan 8.230 nan 0.000 0.461 371 L N -1.538 119.684 121.223 -0.002 0.000 2.693 371 L HA 0.234 4.577 4.340 0.005 0.000 0.235 371 L C -0.073 176.792 176.870 -0.007 0.000 1.127 371 L CA 0.287 55.121 54.840 -0.010 0.000 0.914 371 L CB 0.543 42.590 42.059 -0.020 0.000 1.193 371 L HN -0.050 nan 8.230 nan 0.000 0.502 372 T N -0.312 114.242 114.554 -0.000 0.000 3.071 372 T HA 0.258 4.610 4.350 0.005 0.000 0.311 372 T C -0.054 174.655 174.700 0.014 0.000 1.042 372 T CA -0.633 61.467 62.100 -0.001 0.000 1.028 372 T CB 1.794 70.654 68.868 -0.014 0.000 1.068 372 T HN 0.130 nan 8.240 nan 0.000 0.451 373 T N 1.478 116.038 114.554 0.010 0.000 2.932 373 T HA 0.078 4.431 4.350 0.005 0.000 0.312 373 T C 1.481 176.199 174.700 0.029 0.000 1.071 373 T CA -0.165 61.945 62.100 0.017 0.000 1.128 373 T CB 0.630 69.504 68.868 0.009 0.000 0.984 373 T HN 0.685 nan 8.240 nan 0.000 0.549 374 Q N 1.299 121.123 119.800 0.039 0.000 2.181 374 Q HA -0.178 4.164 4.340 0.005 0.000 0.205 374 Q C 1.989 178.022 176.000 0.054 0.000 0.980 374 Q CA 1.732 57.569 55.803 0.057 0.000 0.862 374 Q CB -0.289 28.477 28.738 0.047 0.000 0.905 374 Q HN 0.799 nan 8.270 nan 0.000 0.429 375 E N 1.448 121.668 120.200 0.032 0.000 2.001 375 E HA -0.217 4.136 4.350 0.005 0.000 0.195 375 E C 1.857 178.446 176.600 -0.020 0.000 1.002 375 E CA 1.389 57.800 56.400 0.018 0.000 0.819 375 E CB -0.175 29.532 29.700 0.013 0.000 0.769 375 E HN 0.389 nan 8.360 nan 0.000 0.454 376 E N 0.138 120.315 120.200 -0.039 0.000 2.086 376 E HA -0.271 4.081 4.350 0.005 0.000 0.200 376 E C 2.086 178.662 176.600 -0.040 0.000 1.012 376 E CA 1.133 57.490 56.400 -0.073 0.000 0.812 376 E CB -0.171 29.494 29.700 -0.058 0.000 0.743 376 E HN 0.087 nan 8.360 nan 0.000 0.453 377 L N 1.134 122.376 121.223 0.031 0.000 1.978 377 L HA -0.319 4.023 4.340 0.005 0.000 0.218 377 L C 2.567 179.598 176.870 0.269 0.000 1.075 377 L CA 2.220 57.124 54.840 0.107 0.000 0.767 377 L CB -0.508 41.696 42.059 0.242 0.000 0.890 377 L HN 0.229 nan 8.230 nan 0.000 0.434 378 Q N -0.683 119.302 119.800 0.308 0.000 2.096 378 Q HA -0.229 4.114 4.340 0.005 0.000 0.208 378 Q C 1.186 177.282 176.000 0.160 0.000 0.993 378 Q CA 1.312 57.303 55.803 0.314 0.000 0.862 378 Q CB -0.381 28.436 28.738 0.131 0.000 0.915 378 Q HN 0.269 nan 8.270 nan 0.000 0.416 382 I N 0.921 121.665 120.570 0.290 0.000 2.163 382 I HA -0.276 3.897 4.170 0.005 0.000 0.240 382 I C 2.294 178.544 176.117 0.223 0.000 1.081 382 I CA 1.371 62.817 61.300 0.244 0.000 1.353 382 I CB -0.973 37.185 38.000 0.264 0.000 1.054 382 I HN -0.051 nan 8.210 nan 0.000 0.407 383 L N 0.796 122.141 121.223 0.203 0.000 2.034 383 L HA -0.337 4.006 4.340 0.005 0.000 0.217 383 L C 2.915 179.896 176.870 0.186 0.000 1.077 383 L CA 1.753 56.700 54.840 0.179 0.000 0.769 383 L CB -0.273 41.868 42.059 0.136 0.000 0.890 383 L HN 0.206 nan 8.230 nan 0.000 0.435 384 R N -0.057 120.593 120.500 0.249 0.000 2.083 384 R HA -0.224 4.119 4.340 0.005 0.000 0.237 384 R C 2.331 178.792 176.300 0.268 0.000 1.137 384 R CA 1.954 58.245 56.100 0.318 0.000 0.951 384 R CB -0.136 30.298 30.300 0.224 0.000 0.851 384 R HN 0.275 nan 8.270 nan 0.000 0.434 385 K N 0.084 120.622 120.400 0.230 0.000 2.103 385 K HA -0.170 4.153 4.320 0.005 0.000 0.207 385 K C 2.079 178.760 176.600 0.135 0.000 1.048 385 K CA 1.768 58.156 56.287 0.169 0.000 0.930 385 K CB -0.286 32.300 32.500 0.143 0.000 0.716 385 K HN 0.407 nan 8.250 nan 0.000 0.444 386 I N -1.053 119.592 120.570 0.125 0.000 2.406 386 I HA -0.149 4.024 4.170 0.005 0.000 0.249 386 I C 1.725 177.827 176.117 -0.026 0.000 1.122 386 I CA 1.296 62.627 61.300 0.051 0.000 1.431 386 I CB 0.057 38.103 38.000 0.075 0.000 1.087 386 I HN 0.029 nan 8.210 nan 0.000 0.424 387 I N 0.672 121.252 120.570 0.017 0.000 2.584 387 I HA -0.176 3.997 4.170 0.005 0.000 0.255 387 I C 2.531 178.683 176.117 0.058 0.000 1.145 387 I CA 0.640 61.918 61.300 -0.036 0.000 1.462 387 I CB -1.084 36.876 38.000 -0.067 0.000 1.102 387 I HN 0.418 nan 8.210 nan 0.000 0.433 388 H N 2.333 121.439 119.070 0.060 0.000 2.304 388 H HA -0.153 4.406 4.556 0.005 0.000 0.287 388 H C -1.266 174.076 175.328 0.023 0.000 1.112 388 H CA 1.839 57.926 56.048 0.065 0.000 1.200 388 H CB -1.369 28.437 29.762 0.072 0.000 1.349 388 H HN 0.198 nan 8.280 nan 0.000 0.477 392 E N -0.406 119.787 120.200 -0.012 0.000 2.081 392 E HA -0.292 4.061 4.350 0.005 0.000 0.235 392 E C 2.407 179.014 176.600 0.011 0.000 1.043 392 E CA 2.182 58.584 56.400 0.003 0.000 0.924 392 E CB -0.279 29.418 29.700 -0.005 0.000 0.821 392 E HN 0.531 nan 8.360 nan 0.000 0.517 393 I N 1.404 121.976 120.570 0.004 0.000 2.091 393 I HA -0.335 3.838 4.170 0.005 0.000 0.240 393 I C 2.135 178.266 176.117 0.024 0.000 1.046 393 I CA 1.607 62.913 61.300 0.010 0.000 1.306 393 I CB -1.153 36.849 38.000 0.003 0.000 1.018 393 I HN 0.133 nan 8.210 nan 0.000 0.404 394 D N 1.347 121.757 120.400 0.018 0.000 2.205 394 D HA -0.128 4.514 4.640 0.005 0.000 0.190 394 D C 1.406 177.741 176.300 0.059 0.000 1.002 394 D CA 1.665 55.683 54.000 0.029 0.000 0.848 394 D CB -0.477 40.318 40.800 -0.009 0.000 0.975 394 D HN 0.433 nan 8.370 nan 0.000 0.449 398 F N 2.289 122.223 119.950 -0.027 0.000 2.102 398 F HA -0.059 4.470 4.527 0.005 0.000 0.298 398 F C 1.929 177.703 175.800 -0.045 0.000 1.105 398 F CA 1.435 59.415 58.000 -0.034 0.000 1.239 398 F CB 0.062 39.035 39.000 -0.044 0.000 0.991 398 F HN 0.006 nan 8.300 nan 0.000 0.474 399 L N -0.038 121.205 121.223 0.033 0.000 2.141 399 L HA -0.194 4.149 4.340 0.005 0.000 0.209 399 L C 2.213 179.028 176.870 -0.092 0.000 1.094 399 L CA 1.341 56.137 54.840 -0.074 0.000 0.763 399 L CB -0.458 41.570 42.059 -0.052 0.000 0.908 399 L HN 0.233 nan 8.230 nan 0.000 0.437 400 I N -0.666 119.874 120.570 -0.050 0.000 2.500 400 I HA -0.224 3.948 4.170 0.005 0.000 0.252 400 I C 1.944 178.022 176.117 -0.065 0.000 1.142 400 I CA 0.613 61.891 61.300 -0.037 0.000 1.451 400 I CB -0.469 37.532 38.000 0.001 0.000 1.093 400 I HN 0.299 nan 8.210 nan 0.000 0.430 401 N N 1.539 120.180 118.700 -0.098 0.000 2.106 401 N HA -0.120 4.623 4.740 0.005 0.000 0.188 401 N C 1.741 177.158 175.510 -0.155 0.000 1.029 401 N CA 1.208 54.189 53.050 -0.115 0.000 0.848 401 N CB -0.176 38.236 38.487 -0.124 0.000 1.007 401 N HN 0.304 nan 8.380 nan 0.000 0.423 402 K N 0.277 120.527 120.400 -0.251 0.000 2.288 402 K HA 0.089 4.412 4.320 0.005 0.000 0.201 402 K C 1.691 178.209 176.600 -0.137 0.000 1.048 402 K CA 0.391 56.528 56.287 -0.250 0.000 0.956 402 K CB 0.052 32.295 32.500 -0.428 0.000 0.746 402 K HN 0.174 nan 8.250 nan 0.000 0.461 403 L N 0.549 121.708 121.223 -0.106 0.000 2.375 403 L HA 0.052 4.394 4.340 0.005 0.000 0.215 403 L C 1.250 178.092 176.870 -0.047 0.000 1.108 403 L CA -0.161 54.644 54.840 -0.058 0.000 0.830 403 L CB -0.107 41.928 42.059 -0.040 0.000 0.959 403 L HN 0.022 nan 8.230 nan 0.000 0.457 407 K N 0.897 121.290 120.400 -0.011 0.000 2.350 407 K HA 0.600 4.922 4.320 0.005 0.000 0.241 407 K C 1.251 177.843 176.600 -0.012 0.000 0.994 407 K CA -0.025 56.253 56.287 -0.015 0.000 0.839 407 K CB 1.953 34.442 32.500 -0.019 0.000 1.244 407 K HN 1.056 nan 8.250 nan 0.000 0.443 408 T N 0.362 114.907 114.554 -0.016 0.000 1.711 408 T HA -0.370 3.983 4.350 0.005 0.000 0.114 408 T C 1.351 176.034 174.700 -0.027 0.000 1.880 408 T CA 2.334 64.422 62.100 -0.020 0.000 0.833 408 T CB -1.022 67.831 68.868 -0.025 0.000 0.785 408 T HN 0.690 nan 8.240 nan 0.000 0.398 409 N N 2.038 120.703 118.700 -0.059 0.000 2.106 409 N HA -0.002 4.740 4.740 0.005 0.000 0.188 409 N C 1.463 176.917 175.510 -0.093 0.000 1.029 409 N CA 1.408 54.387 53.050 -0.118 0.000 0.848 409 N CB -0.909 37.461 38.487 -0.195 0.000 1.007 409 N HN 0.598 nan 8.380 nan 0.000 0.423 410 D N 0.705 121.076 120.400 -0.049 0.000 2.400 410 D HA -0.099 4.543 4.640 0.005 0.000 0.242 410 D C 0.903 177.234 176.300 0.052 0.000 1.077 410 D CA 0.447 54.454 54.000 0.011 0.000 0.943 410 D CB -0.130 40.683 40.800 0.020 0.000 0.882 410 D HN 0.530 nan 8.370 nan 0.000 0.529 411 D N -0.823 119.612 120.400 0.058 0.000 2.652 411 D HA -0.127 4.516 4.640 0.005 0.000 0.261 411 D C 1.946 178.324 176.300 0.130 0.000 1.024 411 D CA -0.157 53.888 54.000 0.074 0.000 0.958 411 D CB -1.078 39.754 40.800 0.054 0.000 1.113 411 D HN 0.159 nan 8.370 nan 0.000 0.471 412 F N 0.985 120.950 119.950 0.025 0.000 2.065 412 F HA -0.156 4.374 4.527 0.005 0.000 0.298 412 F C 2.074 177.988 175.800 0.190 0.000 1.112 412 F CA 1.363 59.408 58.000 0.075 0.000 1.212 412 F CB -0.368 38.660 39.000 0.047 0.000 0.975 412 F HN -0.213 nan 8.300 nan 0.000 0.476 413 F N 1.284 121.284 119.950 0.083 0.000 2.052 413 F HA -0.243 4.287 4.527 0.005 0.000 0.297 413 F C 1.801 177.514 175.800 -0.145 0.000 1.166 413 F CA 1.661 59.645 58.000 -0.026 0.000 1.218 413 F CB -1.541 37.494 39.000 0.057 0.000 0.943 413 F HN 0.052 nan 8.300 nan 0.000 0.521 417 K N 0.000 120.322 120.400 -0.130 0.000 2.780 417 K HA 0.000 4.323 4.320 0.005 0.000 0.191 417 K CA 0.000 56.230 56.287 -0.094 0.000 0.838 417 K CB 0.000 32.459 32.500 -0.069 0.000 1.064 417 K HN 0.000 nan 8.250 nan 0.000 0.543