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 3qdk_1_B DATA FIRST_RESID 5 DATA SEQUENCE KYTIGVDYGT ESGRAVLIDL SNGQELADHV TPYRHGVIDQ YLPNTNIKLG DATA SEQUENCE HEWALQHPLD YVEVLTTSVP AVMKEXXXXX XDVIGIGVDF TACTMLPVDE DATA SEQUENCE EGQPLCLLAQ YKDNPHSWVK LWKHHAAQDK ANAINEMAEK RGEAFLPRYG DATA SEQUENCE GKISSEWMIA KVWQILDEAE DVYNRTDQFL EATDWIVSQM TGKIVKNSCT DATA SEQUENCE AGYKAIWHKR EGYPSNEFFK ALDPRLEHLT TTKLRGDIVP LGERAGGLLP DATA SEQUENCE EMAEKMGLNP GIAVAVGNVD AHAAVPAVGV TTPGKLVMAM GTSICHMLLG DATA SEQUENCE EKEQEVEGMC GVVEDGIIPG YLGYEAGQSA VGDIFAWFVK HGVSAATFDE DATA SEQUENCE AQEKGVNVHA LLEEKASQLR PGESGLLALD WWNGNRSILV DTELSGMLLG DATA SEQUENCE YTLQTKPEEI YRALLEATAF GTRAIVDAFH GRGVEVHELY ACGGLPQKNH DATA SEQUENCE LLMQIFADVT NREIKVAASK QTPALGAAMF ASVAAGSEVG GYDSIEEAAK DATA SEQUENCE KMGRVKDETF KPIPEHVAIY EKLYQEYVTL HDYFGRGAND VMKRLKALK 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 5 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.239 176.600 -0.602 0.000 0.988 5 K CA 0.000 55.992 56.287 -0.491 0.000 0.838 5 K CB 0.000 32.377 32.500 -0.205 0.000 1.064 6 Y N -0.371 119.943 120.300 0.022 0.000 2.553 6 Y HA 0.616 5.166 4.550 0.000 0.000 0.347 6 Y C 0.406 176.327 175.900 0.035 0.000 1.019 6 Y CA -0.791 57.327 58.100 0.031 0.000 1.032 6 Y CB 2.325 40.800 38.460 0.025 0.000 1.284 6 Y HN 0.666 nan 8.280 nan 0.000 0.466 7 T N -1.019 113.664 114.554 0.215 0.000 2.901 7 T HA 0.808 5.159 4.350 0.000 0.000 0.293 7 T C -1.029 173.744 174.700 0.122 0.000 1.084 7 T CA -0.776 61.409 62.100 0.141 0.000 1.008 7 T CB 1.612 70.552 68.868 0.119 0.000 1.170 7 T HN 0.518 nan 8.240 nan 0.000 0.509 8 I N 0.852 121.478 120.570 0.094 0.000 2.441 8 I HA 0.619 4.789 4.170 0.000 0.000 0.295 8 I C 0.567 176.729 176.117 0.076 0.000 0.994 8 I CA -0.974 60.369 61.300 0.072 0.000 1.144 8 I CB 1.939 39.972 38.000 0.055 0.000 1.314 8 I HN 0.977 nan 8.210 nan 0.000 0.445 9 G N 5.006 113.844 108.800 0.062 0.000 2.470 9 G HA2 0.597 4.557 3.960 0.000 0.000 0.320 9 G HA3 0.597 4.557 3.960 0.000 0.000 0.320 9 G C -1.155 173.768 174.900 0.037 0.000 1.245 9 G CA -0.310 44.831 45.100 0.068 0.000 0.935 9 G HN 0.322 nan 8.290 nan 0.000 0.476 10 V N 2.671 122.612 119.914 0.046 0.000 2.378 10 V HA 0.270 4.390 4.120 0.000 0.000 0.288 10 V C -0.839 175.219 176.094 -0.059 0.000 1.016 10 V CA -0.801 61.471 62.300 -0.047 0.000 0.840 10 V CB 1.545 33.339 31.823 -0.047 0.000 0.994 10 V HN 0.769 nan 8.190 nan 0.000 0.431 11 D N 4.110 124.429 120.400 -0.135 0.000 2.396 11 D HA 0.263 4.903 4.640 0.000 0.000 0.225 11 D C -0.927 175.249 176.300 -0.207 0.000 1.121 11 D CA -0.200 53.743 54.000 -0.094 0.000 0.853 11 D CB 0.473 41.238 40.800 -0.058 0.000 1.043 11 D HN 0.441 nan 8.370 nan 0.000 0.500 12 Y N 2.223 122.389 120.300 -0.223 0.000 2.383 12 Y HA 0.487 5.037 4.550 0.000 0.000 0.344 12 Y C 1.297 177.041 175.900 -0.261 0.000 0.986 12 Y CA -0.375 57.514 58.100 -0.352 0.000 1.175 12 Y CB 1.760 39.514 38.460 -1.178 0.000 1.152 12 Y HN 0.413 nan 8.280 nan 0.000 0.511 13 G N 0.910 109.745 108.800 0.058 0.000 2.641 13 G HA2 0.169 4.129 3.960 0.000 0.000 0.239 13 G HA3 0.169 4.129 3.960 0.000 0.000 0.239 13 G C 0.658 175.737 174.900 0.299 0.000 1.402 13 G CA -0.441 44.713 45.100 0.091 0.000 1.046 13 G HN 0.493 nan 8.290 nan 0.000 0.565 14 T N -0.178 114.567 114.554 0.318 0.000 3.014 14 T HA 0.086 4.436 4.350 0.000 0.000 0.263 14 T C 1.540 176.506 174.700 0.443 0.000 1.078 14 T CA 1.475 63.877 62.100 0.503 0.000 1.135 14 T CB 0.016 69.199 68.868 0.524 0.000 0.895 14 T HN 0.584 nan 8.240 nan 0.000 0.480 15 E N -0.148 120.094 120.200 0.069 0.000 2.571 15 E HA 0.261 4.611 4.350 0.000 0.000 0.222 15 E C -0.211 175.840 176.600 -0.916 0.000 0.904 15 E CA -0.078 56.228 56.400 -0.156 0.000 1.157 15 E CB 1.021 30.712 29.700 -0.016 0.000 1.158 15 E HN 0.095 nan 8.360 nan 0.000 0.540 16 S N -0.180 114.912 115.700 -1.012 0.000 2.556 16 S HA 0.650 5.120 4.470 0.000 0.000 0.271 16 S C -0.526 173.775 174.600 -0.499 0.000 1.135 16 S CA -0.831 56.847 58.200 -0.869 0.000 0.858 16 S CB 2.063 65.051 63.200 -0.353 0.000 1.114 16 S HN 0.191 nan 8.310 nan 0.000 0.468 17 G N 0.703 109.378 108.800 -0.209 0.000 2.461 17 G HA2 0.669 4.629 3.960 0.000 0.000 0.323 17 G HA3 0.669 4.629 3.960 0.000 0.000 0.323 17 G C -1.059 173.704 174.900 -0.230 0.000 1.229 17 G CA -0.749 44.219 45.100 -0.220 0.000 0.941 17 G HN 0.625 nan 8.290 nan 0.000 0.477 18 R N 1.426 121.775 120.500 -0.252 0.000 2.534 18 R HA 0.699 5.039 4.340 0.000 0.000 0.301 18 R C -0.300 175.922 176.300 -0.131 0.000 0.961 18 R CA -0.543 55.467 56.100 -0.151 0.000 0.871 18 R CB 1.599 31.829 30.300 -0.116 0.000 1.170 18 R HN 0.645 nan 8.270 nan 0.000 0.446 19 A N 3.770 126.556 122.820 -0.057 0.000 2.301 19 A HA 0.595 4.915 4.320 0.000 0.000 0.312 19 A C -0.561 177.020 177.584 -0.005 0.000 1.182 19 A CA -0.465 51.556 52.037 -0.026 0.000 0.826 19 A CB 1.150 20.156 19.000 0.011 0.000 1.134 19 A HN 0.786 nan 8.150 nan 0.000 0.501 20 V N 1.037 120.950 119.914 -0.002 0.000 2.841 20 V HA 0.795 4.915 4.120 0.000 0.000 0.310 20 V C -1.314 174.785 176.094 0.009 0.000 1.090 20 V CA -0.908 61.393 62.300 0.002 0.000 0.930 20 V CB 1.578 33.401 31.823 0.001 0.000 1.014 20 V HN 0.891 nan 8.190 nan 0.000 0.425 21 L N 6.848 128.067 121.223 -0.007 0.000 2.298 21 L HA 0.761 5.101 4.340 0.000 0.000 0.284 21 L C -0.464 176.410 176.870 0.007 0.000 1.013 21 L CA -0.451 54.378 54.840 -0.018 0.000 0.824 21 L CB 1.245 43.245 42.059 -0.098 0.000 1.221 21 L HN 0.890 nan 8.230 nan 0.000 0.418 22 I N 1.112 121.732 120.570 0.082 0.000 2.740 22 I HA 0.492 4.662 4.170 0.000 0.000 0.303 22 I C -0.735 175.549 176.117 0.279 0.000 1.044 22 I CA -0.640 60.735 61.300 0.126 0.000 1.064 22 I CB 1.813 39.864 38.000 0.086 0.000 1.249 22 I HN 0.522 nan 8.210 nan 0.000 0.433 23 D N 4.353 124.918 120.400 0.275 0.000 2.352 23 D HA 0.167 4.807 4.640 0.000 0.000 0.245 23 D C 0.953 177.329 176.300 0.127 0.000 1.224 23 D CA -0.327 53.848 54.000 0.292 0.000 0.879 23 D CB 0.801 41.740 40.800 0.232 0.000 1.057 23 D HN 0.467 nan 8.370 nan 0.000 0.491 24 L N 3.393 124.665 121.223 0.082 0.000 2.551 24 L HA -0.156 4.184 4.340 0.000 0.000 0.230 24 L C 2.369 179.320 176.870 0.136 0.000 1.163 24 L CA 1.064 55.973 54.840 0.115 0.000 0.826 24 L CB -1.118 41.004 42.059 0.105 0.000 0.943 24 L HN 0.448 nan 8.230 nan 0.000 0.452 25 S N -1.029 114.707 115.700 0.060 0.000 2.458 25 S HA -0.016 4.454 4.470 0.000 0.000 0.223 25 S C 1.195 175.827 174.600 0.054 0.000 1.019 25 S CA 0.615 58.852 58.200 0.062 0.000 0.937 25 S CB -0.206 63.000 63.200 0.010 0.000 0.788 25 S HN 0.739 nan 8.310 nan 0.000 0.511 26 N N -0.951 117.775 118.700 0.043 0.000 2.039 26 N HA 0.209 4.949 4.740 0.000 0.000 0.228 26 N C 0.751 176.271 175.510 0.017 0.000 1.369 26 N CA -0.022 53.042 53.050 0.023 0.000 0.806 26 N CB 0.297 38.799 38.487 0.026 0.000 1.190 26 N HN 0.486 nan 8.380 nan 0.000 0.506 27 G N 1.766 110.584 108.800 0.030 0.000 2.338 27 G HA2 -0.328 3.632 3.960 0.000 0.000 0.296 27 G HA3 -0.328 3.632 3.960 0.000 0.000 0.296 27 G C -0.318 174.601 174.900 0.032 0.000 1.040 27 G CA 0.617 45.732 45.100 0.025 0.000 1.004 27 G HN 0.591 nan 8.290 nan 0.000 0.509 28 Q N 0.009 119.841 119.800 0.053 0.000 2.290 28 Q HA 0.579 4.919 4.340 0.000 0.000 0.259 28 Q C 0.205 176.234 176.000 0.049 0.000 0.941 28 Q CA -0.613 55.217 55.803 0.045 0.000 0.912 28 Q CB 0.707 29.473 28.738 0.048 0.000 1.244 28 Q HN 0.428 nan 8.270 nan 0.000 0.441 29 E N 3.229 123.446 120.200 0.029 0.000 2.384 29 E HA 0.047 4.397 4.350 0.000 0.000 0.266 29 E C -0.020 176.585 176.600 0.008 0.000 1.012 29 E CA 0.192 56.602 56.400 0.017 0.000 0.901 29 E CB 0.534 30.238 29.700 0.007 0.000 0.967 29 E HN 0.616 nan 8.360 nan 0.000 0.435 30 L N -0.637 120.578 121.223 -0.012 0.000 3.217 30 L HA 0.725 5.065 4.340 0.000 0.000 0.288 30 L C 0.021 176.861 176.870 -0.050 0.000 1.202 30 L CA -0.233 54.588 54.840 -0.032 0.000 1.027 30 L CB -0.931 41.096 42.059 -0.052 0.000 1.427 30 L HN 0.378 nan 8.230 nan 0.000 0.600 31 A N 1.167 123.963 122.820 -0.041 0.000 2.594 31 A HA 0.579 4.899 4.320 0.000 0.000 0.301 31 A C -1.883 175.692 177.584 -0.014 0.000 1.022 31 A CA -0.157 51.861 52.037 -0.032 0.000 0.738 31 A CB 0.917 19.884 19.000 -0.056 0.000 1.263 31 A HN 0.429 nan 8.150 nan 0.000 0.409 32 D N 1.206 121.611 120.400 0.008 0.000 2.706 32 D HA 0.487 5.127 4.640 0.000 0.000 0.225 32 D C -1.649 174.690 176.300 0.066 0.000 1.241 32 D CA -0.328 53.685 54.000 0.022 0.000 0.784 32 D CB 1.569 42.365 40.800 -0.006 0.000 1.521 32 D HN 0.679 nan 8.370 nan 0.000 0.461 33 H N 0.426 119.475 119.070 -0.035 0.000 2.865 33 H HA 0.473 5.029 4.556 0.000 0.000 0.362 33 H C -1.850 173.455 175.328 -0.039 0.000 1.114 33 H CA -0.676 55.354 56.048 -0.030 0.000 1.208 33 H CB 2.376 32.126 29.762 -0.020 0.000 1.727 33 H HN 0.341 nan 8.280 nan 0.000 0.534 34 V N 4.691 124.304 119.914 -0.502 0.000 2.495 34 V HA 0.464 4.584 4.120 0.000 0.000 0.298 34 V C -0.733 175.200 176.094 -0.268 0.000 1.031 34 V CA -0.134 62.004 62.300 -0.271 0.000 0.871 34 V CB 1.679 33.377 31.823 -0.209 0.000 0.988 34 V HN 0.885 nan 8.190 nan 0.000 0.432 35 T N 8.508 123.049 114.554 -0.022 0.000 2.791 35 T HA 0.598 4.948 4.350 0.000 0.000 0.288 35 T C -2.692 172.037 174.700 0.049 0.000 0.999 35 T CA -1.870 60.280 62.100 0.084 0.000 0.952 35 T CB 1.620 70.619 68.868 0.219 0.000 0.938 35 T HN 0.746 nan 8.240 nan 0.000 0.444 36 P HA 0.149 nan 4.420 nan 0.000 0.271 36 P C -0.747 176.645 177.300 0.154 0.000 1.216 36 P CA -0.446 62.642 63.100 -0.020 0.000 0.776 36 P CB 0.317 32.012 31.700 -0.010 0.000 0.881 37 Y N 1.936 122.343 120.300 0.178 0.000 2.650 37 Y HA 0.013 4.563 4.550 0.000 0.000 0.331 37 Y C 2.299 178.304 175.900 0.175 0.000 1.165 37 Y CA -0.098 58.139 58.100 0.229 0.000 1.473 37 Y CB -0.479 38.148 38.460 0.278 0.000 1.224 37 Y HN 0.518 nan 8.280 nan 0.000 0.533 38 R N 1.849 122.548 120.500 0.332 0.000 2.133 38 R HA -0.245 4.095 4.340 0.000 0.000 0.245 38 R C 0.522 176.815 176.300 -0.013 0.000 1.137 38 R CA 2.385 58.554 56.100 0.114 0.000 0.947 38 R CB -0.218 30.120 30.300 0.063 0.000 0.865 38 R HN 0.829 nan 8.270 nan 0.000 0.437 39 H N -0.646 118.501 119.070 0.127 0.000 2.517 39 H HA 0.320 4.876 4.556 0.000 0.000 0.282 39 H C 1.114 176.518 175.328 0.126 0.000 1.023 39 H CA 0.270 56.361 56.048 0.072 0.000 1.169 39 H CB 0.322 30.079 29.762 -0.009 0.000 1.454 39 H HN 0.592 nan 8.280 nan 0.000 0.556 40 G N 0.560 109.541 108.800 0.302 0.000 2.661 40 G HA2 -0.370 3.590 3.960 0.000 0.000 0.327 40 G HA3 -0.370 3.590 3.960 0.000 0.000 0.327 40 G C -0.096 174.979 174.900 0.293 0.000 1.320 40 G CA 0.523 45.800 45.100 0.294 0.000 0.997 40 G HN 0.286 nan 8.290 nan 0.000 0.543 41 V N 1.930 121.966 119.914 0.204 0.000 2.318 41 V HA 0.342 4.462 4.120 0.000 0.000 0.271 41 V C 0.503 176.655 176.094 0.096 0.000 1.030 41 V CA -0.699 61.697 62.300 0.160 0.000 0.844 41 V CB 1.267 33.168 31.823 0.130 0.000 1.015 41 V HN 0.507 nan 8.190 nan 0.000 0.460 42 I N 6.352 126.963 120.570 0.068 0.000 2.471 42 I HA 0.186 4.356 4.170 0.000 0.000 0.294 42 I C 0.840 176.965 176.117 0.013 0.000 1.123 42 I CA 0.522 61.820 61.300 -0.005 0.000 1.336 42 I CB 0.065 37.993 38.000 -0.120 0.000 1.430 42 I HN 0.796 nan 8.210 nan 0.000 0.533 43 D N 3.380 123.787 120.400 0.010 0.000 2.497 43 D HA -0.022 4.618 4.640 0.000 0.000 0.256 43 D C 0.681 176.955 176.300 -0.044 0.000 1.273 43 D CA -0.041 53.972 54.000 0.021 0.000 0.812 43 D CB 0.435 41.256 40.800 0.034 0.000 1.190 43 D HN 0.564 nan 8.370 nan 0.000 0.524 44 Q N -0.847 118.898 119.800 -0.093 0.000 2.579 44 Q HA 0.195 4.535 4.340 0.000 0.000 0.198 44 Q C -0.646 175.060 176.000 -0.489 0.000 0.769 44 Q CA 0.121 55.776 55.803 -0.247 0.000 0.861 44 Q CB 1.061 29.748 28.738 -0.085 0.000 1.227 44 Q HN 0.092 nan 8.270 nan 0.000 0.615 45 Y N 0.394 120.645 120.300 -0.082 0.000 2.425 45 Y HA 0.361 4.911 4.550 0.000 0.000 0.344 45 Y C -0.472 175.341 175.900 -0.145 0.000 0.969 45 Y CA -1.093 56.942 58.100 -0.109 0.000 1.052 45 Y CB 1.581 39.993 38.460 -0.080 0.000 1.215 45 Y HN 0.185 nan 8.280 nan 0.000 0.451 46 L N 4.770 125.957 121.223 -0.059 0.000 2.483 46 L HA 0.172 4.512 4.340 0.000 0.000 0.277 46 L C -2.170 174.617 176.870 -0.137 0.000 1.248 46 L CA -1.530 53.175 54.840 -0.225 0.000 0.825 46 L CB -0.118 41.789 42.059 -0.254 0.000 1.096 46 L HN 0.430 nan 8.230 nan 0.000 0.512 47 P HA -0.010 nan 4.420 nan 0.000 0.256 47 P C -0.941 176.357 177.300 -0.004 0.000 1.173 47 P CA 0.304 63.368 63.100 -0.061 0.000 0.768 47 P CB -0.216 31.449 31.700 -0.058 0.000 0.758 48 N N 1.043 119.747 118.700 0.007 0.000 2.664 48 N HA -0.204 4.536 4.740 0.000 0.000 0.296 48 N C -0.545 174.961 175.510 -0.006 0.000 1.153 48 N CA 1.225 54.272 53.050 -0.005 0.000 0.765 48 N CB -1.726 36.764 38.487 0.005 0.000 0.962 48 N HN 0.543 nan 8.380 nan 0.000 0.564 49 T N -0.360 114.181 114.554 -0.022 0.000 2.717 49 T HA 0.340 4.690 4.350 0.000 0.000 0.315 49 T C -0.820 173.865 174.700 -0.026 0.000 1.746 49 T CA -0.638 61.453 62.100 -0.014 0.000 1.001 49 T CB 0.317 69.194 68.868 0.015 0.000 1.673 49 T HN 0.458 nan 8.240 nan 0.000 0.498 50 N N 1.224 119.915 118.700 -0.015 0.000 2.313 50 N HA 0.183 4.923 4.740 0.000 0.000 0.207 50 N C 0.176 175.783 175.510 0.162 0.000 1.141 50 N CA -0.268 52.787 53.050 0.009 0.000 0.830 50 N CB 0.100 38.568 38.487 -0.031 0.000 1.008 50 N HN 0.440 nan 8.380 nan 0.000 0.481 51 I N 2.448 123.088 120.570 0.117 0.000 2.460 51 I HA -0.013 4.157 4.170 0.000 0.000 0.297 51 I C 0.948 177.069 176.117 0.006 0.000 1.139 51 I CA 0.211 61.531 61.300 0.032 0.000 1.340 51 I CB -1.161 36.819 38.000 -0.033 0.000 1.444 51 I HN 0.078 nan 8.210 nan 0.000 0.557 52 K N 7.498 127.856 120.400 -0.070 0.000 2.316 52 K HA 0.302 4.622 4.320 0.000 0.000 0.289 52 K C 0.035 176.372 176.600 -0.439 0.000 1.070 52 K CA -0.480 55.585 56.287 -0.370 0.000 0.928 52 K CB 0.267 32.587 32.500 -0.301 0.000 1.039 52 K HN 0.453 nan 8.250 nan 0.000 0.480 53 L N 3.962 124.887 121.223 -0.497 0.000 2.437 53 L HA 0.191 4.531 4.340 0.000 0.000 0.243 53 L C 1.185 177.756 176.870 -0.499 0.000 1.346 53 L CA -0.264 54.214 54.840 -0.604 0.000 1.233 53 L CB -0.831 41.016 42.059 -0.353 0.000 1.436 53 L HN 0.853 nan 8.230 nan 0.000 0.416 54 G N -0.030 108.490 108.800 -0.467 0.000 2.559 54 G HA2 0.355 4.315 3.960 0.000 0.000 0.235 54 G HA3 0.355 4.315 3.960 0.000 0.000 0.235 54 G C 0.369 175.192 174.900 -0.130 0.000 1.266 54 G CA 0.930 45.871 45.100 -0.264 0.000 0.847 54 G HN 1.092 nan 8.290 nan 0.000 0.583 55 H N -1.026 118.042 119.070 -0.004 0.000 3.220 55 H HA -0.114 4.442 4.556 0.000 0.000 0.154 55 H C 0.517 175.936 175.328 0.151 0.000 1.043 55 H CA 0.343 56.456 56.048 0.108 0.000 0.902 55 H CB -1.241 nan 29.762 nan 0.000 1.906 55 H HN 0.808 nan 8.280 nan 0.000 0.278 56 E N 0.523 120.788 120.200 0.108 0.000 2.676 56 E HA 0.208 4.558 4.350 0.000 0.000 0.318 56 E C -0.793 175.779 176.600 -0.047 0.000 1.514 56 E CA 0.013 56.433 56.400 0.034 0.000 1.667 56 E CB -0.271 29.433 29.700 0.006 0.000 1.336 56 E HN 0.364 nan 8.360 nan 0.000 0.492 57 W N 0.785 121.998 121.300 -0.146 0.000 2.313 57 W HA 0.416 5.076 4.660 0.000 0.000 0.328 57 W C 0.062 176.588 176.519 0.012 0.000 1.197 57 W CA -0.333 56.978 57.345 -0.058 0.000 1.235 57 W CB 1.300 30.758 29.460 -0.004 0.000 1.158 57 W HN 0.066 nan 8.180 nan 0.000 0.578 58 A N 3.883 126.907 122.820 0.340 0.000 2.497 58 A HA 0.653 4.973 4.320 0.000 0.000 0.280 58 A C -1.754 175.903 177.584 0.121 0.000 1.065 58 A CA -0.469 51.651 52.037 0.139 0.000 0.781 58 A CB 0.251 19.225 19.000 -0.043 0.000 1.289 58 A HN 0.404 nan 8.150 nan 0.000 0.415 59 L N 0.606 121.896 121.223 0.111 0.000 2.260 59 L HA 0.834 5.174 4.340 0.000 0.000 0.265 59 L C 0.260 177.188 176.870 0.096 0.000 1.015 59 L CA -0.418 54.477 54.840 0.092 0.000 0.826 59 L CB 1.490 43.593 42.059 0.073 0.000 1.373 59 L HN 0.881 nan 8.230 nan 0.000 0.450 60 Q N -1.175 118.708 119.800 0.140 0.000 2.522 60 Q HA 0.339 4.679 4.340 0.000 0.000 0.285 60 Q C -1.840 174.258 176.000 0.163 0.000 0.982 60 Q CA -0.743 55.144 55.803 0.139 0.000 0.805 60 Q CB 1.940 30.785 28.738 0.177 0.000 1.457 60 Q HN 0.626 nan 8.270 nan 0.000 0.394 61 H N 3.114 122.149 119.070 -0.057 0.000 2.556 61 H HA 0.310 4.866 4.556 0.000 0.000 0.310 61 H C -1.778 173.294 175.328 -0.427 0.000 1.057 61 H CA -1.941 54.059 56.048 -0.080 0.000 1.264 61 H CB 1.462 31.114 29.762 -0.184 0.000 1.404 61 H HN 0.372 nan 8.280 nan 0.000 0.462 62 P HA -0.215 nan 4.420 nan 0.000 0.217 62 P C 1.182 178.265 177.300 -0.361 0.000 1.148 62 P CA 0.900 63.538 63.100 -0.771 0.000 0.828 62 P CB 0.537 31.728 31.700 -0.849 0.000 0.783 63 L N 0.133 121.155 121.223 -0.335 0.000 2.291 63 L HA -0.058 4.282 4.340 0.000 0.000 0.214 63 L C 1.859 178.847 176.870 0.196 0.000 1.120 63 L CA 1.631 56.518 54.840 0.077 0.000 0.799 63 L CB -1.658 40.508 42.059 0.178 0.000 0.925 63 L HN -0.010 nan 8.230 nan 0.000 0.446 64 D N -0.620 119.863 120.400 0.138 0.000 2.265 64 D HA -0.210 4.430 4.640 0.000 0.000 0.208 64 D C 2.161 178.666 176.300 0.342 0.000 0.977 64 D CA 1.183 55.323 54.000 0.233 0.000 0.871 64 D CB -0.001 40.884 40.800 0.143 0.000 0.925 64 D HN 0.424 nan 8.370 nan 0.000 0.485 65 Y N -0.234 120.229 120.300 0.272 0.000 2.243 65 Y HA -0.058 4.492 4.550 0.000 0.000 0.293 65 Y C 2.512 178.674 175.900 0.436 0.000 1.124 65 Y CA -0.012 58.325 58.100 0.396 0.000 1.159 65 Y CB -0.122 38.483 38.460 0.241 0.000 1.008 65 Y HN -0.169 nan 8.280 nan 0.000 0.527 66 V N 0.463 120.648 119.914 0.453 0.000 2.809 66 V HA -0.202 3.918 4.120 0.000 0.000 0.256 66 V C 1.895 178.154 176.094 0.275 0.000 1.080 66 V CA 1.741 64.219 62.300 0.296 0.000 1.102 66 V CB -0.181 31.749 31.823 0.177 0.000 0.705 66 V HN 0.424 nan 8.190 nan 0.000 0.475 67 E N -0.515 119.867 120.200 0.303 0.000 2.153 67 E HA -0.162 4.188 4.350 0.000 0.000 0.194 67 E C 2.137 178.897 176.600 0.267 0.000 0.988 67 E CA 1.514 58.071 56.400 0.262 0.000 0.811 67 E CB 0.069 29.938 29.700 0.283 0.000 0.746 67 E HN 0.566 nan 8.360 nan 0.000 0.466 68 V N 1.288 121.418 119.914 0.359 0.000 2.237 68 V HA -0.305 3.815 4.120 0.000 0.000 0.245 68 V C 2.433 178.648 176.094 0.202 0.000 1.046 68 V CA 1.700 64.180 62.300 0.300 0.000 1.007 68 V CB -0.547 31.491 31.823 0.358 0.000 0.638 68 V HN 0.337 nan 8.190 nan 0.000 0.445 69 L N 0.716 122.082 121.223 0.237 0.000 2.013 69 L HA -0.199 4.141 4.340 0.000 0.000 0.212 69 L C 2.349 179.282 176.870 0.104 0.000 1.073 69 L CA 2.222 57.158 54.840 0.161 0.000 0.753 69 L CB -1.320 40.844 42.059 0.176 0.000 0.890 69 L HN 0.583 nan 8.230 nan 0.000 0.432 70 T N -5.133 109.488 114.554 0.112 0.000 3.509 70 T HA 0.085 4.435 4.350 0.000 0.000 0.250 70 T C 0.887 175.621 174.700 0.057 0.000 1.076 70 T CA 0.626 62.771 62.100 0.076 0.000 0.966 70 T CB 0.123 69.041 68.868 0.083 0.000 1.046 70 T HN 0.260 nan 8.240 nan 0.000 0.591 71 T N -0.263 114.320 114.554 0.049 0.000 3.536 71 T HA 0.147 4.497 4.350 0.000 0.000 0.242 71 T C 1.981 176.613 174.700 -0.112 0.000 0.980 71 T CA 0.176 62.275 62.100 -0.003 0.000 1.132 71 T CB -0.271 68.644 68.868 0.078 0.000 1.185 71 T HN 0.265 nan 8.240 nan 0.000 0.374 72 S N 1.542 117.242 115.700 -0.001 0.000 2.383 72 S HA -0.051 4.419 4.470 0.000 0.000 0.227 72 S C 2.161 176.746 174.600 -0.025 0.000 1.026 72 S CA 0.993 59.211 58.200 0.031 0.000 0.981 72 S CB -0.315 63.020 63.200 0.225 0.000 0.818 72 S HN 0.242 nan 8.310 nan 0.000 0.472 73 V N 2.411 122.323 119.914 -0.003 0.000 2.358 73 V HA -0.063 4.057 4.120 0.000 0.000 0.246 73 V C -0.813 175.263 176.094 -0.030 0.000 1.047 73 V CA 1.512 63.811 62.300 -0.002 0.000 1.035 73 V CB -1.673 30.163 31.823 0.022 0.000 0.658 73 V HN 0.327 nan 8.190 nan 0.000 0.452 74 P HA -0.088 nan 4.420 nan 0.000 0.217 74 P C 1.741 178.988 177.300 -0.088 0.000 1.151 74 P CA 1.838 64.906 63.100 -0.053 0.000 0.828 74 P CB -0.115 31.556 31.700 -0.049 0.000 0.788 75 A N -0.313 122.407 122.820 -0.167 0.000 1.865 75 A HA -0.192 4.128 4.320 0.000 0.000 0.217 75 A C 2.407 179.934 177.584 -0.095 0.000 1.191 75 A CA 2.029 53.935 52.037 -0.217 0.000 0.623 75 A CB -1.797 16.836 19.000 -0.611 0.000 0.826 75 A HN 0.136 nan 8.150 nan 0.000 0.444 76 V N -0.058 119.824 119.914 -0.054 0.000 2.469 76 V HA -0.256 3.864 4.120 0.000 0.000 0.251 76 V C 2.383 178.450 176.094 -0.044 0.000 1.064 76 V CA 2.362 64.650 62.300 -0.019 0.000 1.066 76 V CB -0.547 31.273 31.823 -0.005 0.000 0.667 76 V HN 0.523 nan 8.190 nan 0.000 0.461 77 M N 0.351 119.923 119.600 -0.047 0.000 2.156 77 M HA -0.067 4.413 4.480 0.000 0.000 0.264 77 M C 2.480 178.754 176.300 -0.044 0.000 1.067 77 M CA 2.483 57.755 55.300 -0.047 0.000 1.131 77 M CB -1.582 30.999 32.600 -0.033 0.000 1.368 77 M HN 0.525 nan 8.290 nan 0.000 0.416 78 K N 0.752 121.128 120.400 -0.040 0.000 2.001 78 K HA 0.027 4.347 4.320 0.000 0.000 0.208 78 K C 1.456 178.039 176.600 -0.028 0.000 1.048 78 K CA 1.710 57.978 56.287 -0.032 0.000 0.932 78 K CB -1.704 30.776 32.500 -0.032 0.000 0.715 78 K HN 0.545 nan 8.250 nan 0.000 0.437 87 V N 3.985 123.976 119.914 0.128 0.000 2.498 87 V HA 0.181 4.301 4.120 0.000 0.000 0.279 87 V C 1.552 177.694 176.094 0.080 0.000 1.048 87 V CA -0.277 62.104 62.300 0.135 0.000 0.967 87 V CB 1.648 33.536 31.823 0.109 0.000 0.988 87 V HN 0.288 nan 8.190 nan 0.000 0.473 88 I N 2.589 123.200 120.570 0.068 0.000 2.716 88 I HA 0.258 4.428 4.170 0.000 0.000 0.259 88 I C 1.112 177.256 176.117 0.045 0.000 1.172 88 I CA 1.108 62.431 61.300 0.039 0.000 1.478 88 I CB -0.901 37.109 38.000 0.017 0.000 1.104 88 I HN 0.798 nan 8.210 nan 0.000 0.439 89 G N 0.459 109.296 108.800 0.063 0.000 2.550 89 G HA2 0.594 4.554 3.960 0.000 0.000 0.293 89 G HA3 0.594 4.554 3.960 0.000 0.000 0.293 89 G C -1.706 173.239 174.900 0.074 0.000 1.402 89 G CA -0.355 44.782 45.100 0.062 0.000 0.784 89 G HN -0.015 nan 8.290 nan 0.000 0.482 90 I N -0.715 119.898 120.570 0.073 0.000 2.894 90 I HA 0.813 4.983 4.170 0.000 0.000 0.302 90 I C -0.158 176.014 176.117 0.092 0.000 1.188 90 I CA -0.693 60.655 61.300 0.081 0.000 1.014 90 I CB 2.306 40.349 38.000 0.071 0.000 1.242 90 I HN 1.071 nan 8.210 nan 0.000 0.430 91 G N 4.408 113.274 108.800 0.110 0.000 2.692 91 G HA2 0.651 4.611 3.960 0.000 0.000 0.291 91 G HA3 0.651 4.611 3.960 0.000 0.000 0.291 91 G C -1.711 173.278 174.900 0.149 0.000 1.423 91 G CA -0.385 44.791 45.100 0.126 0.000 0.843 91 G HN 0.886 nan 8.290 nan 0.000 0.486 92 V N -1.460 118.555 119.914 0.169 0.000 3.007 92 V HA 0.921 5.041 4.120 0.000 0.000 0.311 92 V C -1.640 174.586 176.094 0.222 0.000 1.120 92 V CA -1.050 61.393 62.300 0.239 0.000 0.980 92 V CB 2.123 34.170 31.823 0.375 0.000 1.033 92 V HN 1.048 nan 8.190 nan 0.000 0.429 93 D N 1.688 122.231 120.400 0.238 0.000 2.757 93 D HA 0.646 5.286 4.640 0.000 0.000 0.249 93 D C -1.097 175.345 176.300 0.236 0.000 1.168 93 D CA -0.285 53.836 54.000 0.202 0.000 0.870 93 D CB 1.866 42.753 40.800 0.145 0.000 1.411 93 D HN 0.508 nan 8.370 nan 0.000 0.525 94 F N 0.796 120.805 119.950 0.098 0.000 2.585 94 F HA 0.573 5.100 4.527 0.000 0.000 0.350 94 F C 0.687 176.521 175.800 0.057 0.000 1.074 94 F CA -0.526 57.521 58.000 0.079 0.000 1.032 94 F CB 1.996 40.966 39.000 -0.051 0.000 1.330 94 F HN 0.442 nan 8.300 nan 0.000 0.495 95 T N 0.597 115.361 114.554 0.350 0.000 2.913 95 T HA 0.565 4.915 4.350 0.000 0.000 0.297 95 T C -0.200 174.635 174.700 0.225 0.000 1.029 95 T CA -0.747 61.459 62.100 0.177 0.000 1.104 95 T CB 1.035 70.040 68.868 0.229 0.000 0.964 95 T HN 0.781 nan 8.240 nan 0.000 0.532 96 A N 2.267 125.125 122.820 0.062 0.000 2.438 96 A HA 0.447 4.767 4.320 0.000 0.000 0.280 96 A C 1.082 178.808 177.584 0.236 0.000 1.160 96 A CA -0.428 51.682 52.037 0.122 0.000 0.821 96 A CB -1.602 17.447 19.000 0.081 0.000 1.101 96 A HN 1.949 nan 8.150 nan 0.000 0.515 97 C N 2.674 122.089 119.300 0.192 0.000 3.234 97 C HA -0.110 4.350 4.460 0.000 0.000 0.291 97 C C 0.456 175.599 174.990 0.256 0.000 1.089 97 C CA 0.960 60.100 59.018 0.204 0.000 2.493 97 C CB -2.731 25.163 27.740 0.256 0.000 1.512 97 C HN 1.034 nan 8.230 nan 0.000 0.495 98 T N 6.363 121.028 114.554 0.185 0.000 2.934 98 T HA 0.589 4.939 4.350 0.000 0.000 0.328 98 T C -0.100 174.621 174.700 0.036 0.000 1.068 98 T CA 0.002 62.210 62.100 0.181 0.000 1.018 98 T CB 0.776 69.820 68.868 0.293 0.000 1.009 98 T HN 0.802 nan 8.240 nan 0.000 0.471 99 M N 2.982 122.595 119.600 0.021 0.000 2.705 99 M HA 0.923 5.403 4.480 0.000 0.000 0.311 99 M C -1.043 175.235 176.300 -0.038 0.000 1.214 99 M CA -1.047 54.241 55.300 -0.019 0.000 0.920 99 M CB 1.453 34.044 32.600 -0.014 0.000 1.687 99 M HN 0.445 nan 8.290 nan 0.000 0.481 100 L N -1.853 119.339 121.223 -0.050 0.000 2.518 100 L HA 0.898 5.238 4.340 0.000 0.000 0.257 100 L C -3.019 173.829 176.870 -0.035 0.000 0.980 100 L CA -1.872 52.908 54.840 -0.099 0.000 0.837 100 L CB 2.279 44.146 42.059 -0.319 0.000 1.410 100 L HN 0.525 nan 8.230 nan 0.000 0.410 101 P HA 0.422 nan 4.420 nan 0.000 0.292 101 P C -1.035 176.080 177.300 -0.309 0.000 1.283 101 P CA -0.443 62.551 63.100 -0.177 0.000 0.835 101 P CB 2.226 33.831 31.700 -0.157 0.000 1.017 102 V N -0.202 119.517 119.914 -0.325 0.000 3.074 102 V HA 0.633 4.753 4.120 0.000 0.000 0.314 102 V C -0.285 175.662 176.094 -0.245 0.000 1.117 102 V CA -1.039 61.107 62.300 -0.256 0.000 1.014 102 V CB 1.712 33.447 31.823 -0.145 0.000 1.057 102 V HN 0.533 nan 8.190 nan 0.000 0.438 103 D N 0.876 121.170 120.400 -0.176 0.000 2.507 103 D HA 0.240 4.880 4.640 0.000 0.000 0.280 103 D C 1.057 177.286 176.300 -0.119 0.000 1.219 103 D CA 0.085 53.990 54.000 -0.159 0.000 1.085 103 D CB 0.186 40.915 40.800 -0.119 0.000 1.134 103 D HN 0.687 nan 8.370 nan 0.000 0.583 104 E N -0.506 119.633 120.200 -0.101 0.000 2.338 104 E HA -0.183 4.167 4.350 0.000 0.000 0.197 104 E C 0.847 177.415 176.600 -0.054 0.000 1.007 104 E CA 0.907 57.259 56.400 -0.080 0.000 0.849 104 E CB -0.301 29.356 29.700 -0.072 0.000 0.774 104 E HN 0.447 nan 8.360 nan 0.000 0.506 105 E N 0.268 120.442 120.200 -0.042 0.000 2.478 105 E HA 0.151 4.501 4.350 0.000 0.000 0.194 105 E C 0.918 177.521 176.600 0.005 0.000 1.045 105 E CA 0.721 57.108 56.400 -0.020 0.000 0.868 105 E CB 0.271 29.962 29.700 -0.014 0.000 0.885 105 E HN 0.453 nan 8.360 nan 0.000 0.505 106 G N 0.855 109.660 108.800 0.009 0.000 2.176 106 G HA2 -0.258 3.702 3.960 0.000 0.000 0.252 106 G HA3 -0.258 3.702 3.960 0.000 0.000 0.252 106 G C -0.145 174.895 174.900 0.234 0.000 1.024 106 G CA 0.030 45.182 45.100 0.087 0.000 0.755 106 G HN 0.081 nan 8.290 nan 0.000 0.507 107 Q N 0.058 119.924 119.800 0.111 0.000 2.309 107 Q HA 0.473 4.813 4.340 0.000 0.000 0.264 107 Q C -2.344 173.602 176.000 -0.091 0.000 1.008 107 Q CA -2.182 53.693 55.803 0.120 0.000 0.853 107 Q CB 2.348 31.120 28.738 0.058 0.000 1.314 107 Q HN 0.301 nan 8.270 nan 0.000 0.448 108 P HA 0.005 nan 4.420 nan 0.000 0.268 108 P C 0.622 177.718 177.300 -0.341 0.000 1.204 108 P CA -0.316 62.535 63.100 -0.417 0.000 0.768 108 P CB 0.892 32.204 31.700 -0.647 0.000 0.842 109 L N 3.224 124.241 121.223 -0.342 0.000 2.191 109 L HA -0.133 4.207 4.340 0.000 0.000 0.212 109 L C 2.574 179.262 176.870 -0.304 0.000 1.103 109 L CA 1.722 56.381 54.840 -0.301 0.000 0.769 109 L CB -2.087 39.747 42.059 -0.375 0.000 0.908 109 L HN 0.555 nan 8.230 nan 0.000 0.438 110 C N -2.393 116.586 119.300 -0.535 0.000 2.437 110 C HA -0.007 4.453 4.460 0.000 0.000 0.283 110 C C 2.361 176.982 174.990 -0.615 0.000 1.424 110 C CA -0.365 58.137 59.018 -0.859 0.000 1.782 110 C CB -1.327 25.243 27.740 -1.950 0.000 1.833 110 C HN 0.324 nan 8.230 nan 0.000 0.532 111 L N 0.035 121.008 121.223 -0.416 0.000 2.591 111 L HA 0.331 4.671 4.340 0.000 0.000 0.228 111 L C 0.555 177.362 176.870 -0.104 0.000 1.133 111 L CA 0.760 55.462 54.840 -0.230 0.000 0.880 111 L CB -0.444 41.503 42.059 -0.187 0.000 1.033 111 L HN 0.241 nan 8.230 nan 0.000 0.450 112 L N -0.869 120.305 121.223 -0.081 0.000 2.260 112 L HA 0.349 4.689 4.340 0.000 0.000 0.289 112 L C 1.517 178.407 176.870 0.035 0.000 1.057 112 L CA 0.193 55.040 54.840 0.013 0.000 0.811 112 L CB 0.709 42.826 42.059 0.096 0.000 1.184 112 L HN 0.056 nan 8.230 nan 0.000 0.429 113 A N 3.674 126.505 122.820 0.019 0.000 1.909 113 A HA -0.282 4.038 4.320 0.000 0.000 0.221 113 A C 1.642 179.217 177.584 -0.015 0.000 1.223 113 A CA 2.296 54.340 52.037 0.011 0.000 0.658 113 A CB -0.718 18.285 19.000 0.004 0.000 0.831 113 A HN 0.878 nan 8.150 nan 0.000 0.462 114 Q N -3.174 116.583 119.800 -0.071 0.000 2.329 114 Q HA 0.180 4.520 4.340 0.000 0.000 0.208 114 Q C 0.430 176.172 176.000 -0.430 0.000 0.934 114 Q CA 0.723 56.389 55.803 -0.229 0.000 0.951 114 Q CB -0.191 28.361 28.738 -0.309 0.000 1.017 114 Q HN 0.741 nan 8.270 nan 0.000 0.490 115 Y N 0.178 120.479 120.300 0.000 0.000 2.459 115 Y HA 0.129 4.679 4.550 0.000 0.000 0.271 115 Y C 1.673 177.589 175.900 0.027 0.000 1.063 115 Y CA -0.294 57.808 58.100 0.004 0.000 1.216 115 Y CB 0.650 39.085 38.460 -0.042 0.000 1.335 115 Y HN 0.134 nan 8.280 nan 0.000 0.550 116 K N 0.090 120.581 120.400 0.151 0.000 2.160 116 K HA -0.199 4.121 4.320 0.000 0.000 0.206 116 K C 0.685 177.552 176.600 0.444 0.000 1.047 116 K CA 2.389 58.807 56.287 0.218 0.000 0.930 116 K CB -0.223 32.401 32.500 0.207 0.000 0.720 116 K HN 0.051 nan 8.250 nan 0.000 0.450 117 D N 0.877 121.435 120.400 0.264 0.000 2.224 117 D HA -0.075 4.565 4.640 0.000 0.000 0.205 117 D C 0.200 176.631 176.300 0.218 0.000 0.965 117 D CA 0.646 54.772 54.000 0.210 0.000 0.852 117 D CB -0.199 40.667 40.800 0.110 0.000 0.947 117 D HN 0.212 nan 8.370 nan 0.000 0.494 118 N N 0.434 119.292 118.700 0.264 0.000 2.442 118 N HA 0.040 4.780 4.740 0.000 0.000 0.265 118 N C -2.070 173.662 175.510 0.370 0.000 1.138 118 N CA -1.510 51.701 53.050 0.268 0.000 0.956 118 N CB 1.636 40.317 38.487 0.324 0.000 1.067 118 N HN -0.140 nan 8.380 nan 0.000 0.474 119 P HA -0.017 nan 4.420 nan 0.000 0.230 119 P C -0.008 177.609 177.300 0.529 0.000 1.158 119 P CA 1.098 64.383 63.100 0.308 0.000 0.769 119 P CB 0.074 31.688 31.700 -0.142 0.000 0.807 120 H N -1.571 117.790 119.070 0.485 0.000 2.536 120 H HA 0.128 4.684 4.556 0.000 0.000 0.276 120 H C 1.261 176.727 175.328 0.229 0.000 1.019 120 H CA 0.311 56.578 56.048 0.366 0.000 1.159 120 H CB 0.112 30.068 29.762 0.323 0.000 1.373 120 H HN 0.166 nan 8.280 nan 0.000 0.584 121 S N -1.390 114.503 115.700 0.322 0.000 2.559 121 S HA 0.055 4.525 4.470 0.000 0.000 0.226 121 S C -0.014 174.497 174.600 -0.149 0.000 1.000 121 S CA -0.754 57.467 58.200 0.035 0.000 0.948 121 S CB 0.177 63.351 63.200 -0.043 0.000 0.870 121 S HN 0.201 nan 8.310 nan 0.000 0.497 122 W N 1.255 122.577 121.300 0.037 0.000 2.367 122 W HA 0.610 5.270 4.660 0.000 0.000 0.369 122 W C -0.086 176.390 176.519 -0.071 0.000 1.276 122 W CA -1.013 56.314 57.345 -0.030 0.000 1.415 122 W CB 0.406 29.878 29.460 0.020 0.000 1.306 122 W HN -0.199 nan 8.180 nan 0.000 0.669 123 V N 3.242 123.255 119.914 0.165 0.000 2.479 123 V HA 0.036 4.156 4.120 0.000 0.000 0.281 123 V C 0.298 176.427 176.094 0.058 0.000 1.031 123 V CA -0.653 61.676 62.300 0.049 0.000 1.038 123 V CB -0.191 31.657 31.823 0.041 0.000 0.981 123 V HN 0.192 nan 8.190 nan 0.000 0.478 124 K N 4.820 125.198 120.400 -0.037 0.000 2.284 124 K HA 0.346 4.666 4.320 0.000 0.000 0.287 124 K C -0.353 176.225 176.600 -0.036 0.000 1.081 124 K CA -0.632 55.549 56.287 -0.177 0.000 0.910 124 K CB 1.334 33.634 32.500 -0.333 0.000 1.088 124 K HN 0.463 nan 8.250 nan 0.000 0.478 125 L N 3.954 125.175 121.223 -0.003 0.000 2.472 125 L HA 0.131 4.471 4.340 0.000 0.000 0.260 125 L C 1.613 178.491 176.870 0.013 0.000 1.209 125 L CA 0.020 54.894 54.840 0.056 0.000 0.817 125 L CB 0.225 42.272 42.059 -0.020 0.000 1.106 125 L HN 0.722 nan 8.230 nan 0.000 0.479 126 W N 1.634 123.009 121.300 0.125 0.000 2.421 126 W HA -0.134 4.526 4.660 0.000 0.000 0.270 126 W C 1.186 177.699 176.519 -0.009 0.000 1.233 126 W CA 0.848 58.258 57.345 0.109 0.000 1.226 126 W CB -0.737 28.822 29.460 0.164 0.000 1.121 126 W HN 0.612 nan 8.180 nan 0.000 0.579 127 K N 0.245 119.991 120.400 -1.089 0.000 2.288 127 K HA -0.170 4.150 4.320 0.000 0.000 0.201 127 K C 0.408 176.539 176.600 -0.781 0.000 1.048 127 K CA 0.564 56.198 56.287 -1.088 0.000 0.956 127 K CB -0.559 31.339 32.500 -1.004 0.000 0.746 127 K HN 0.030 nan 8.250 nan 0.000 0.461 128 H N 0.946 119.693 119.070 -0.538 0.000 3.187 128 H HA -0.091 4.465 4.556 0.000 0.000 0.286 128 H C 0.356 175.434 175.328 -0.416 0.000 0.944 128 H CA 0.846 56.656 56.048 -0.396 0.000 1.429 128 H CB 0.200 29.777 29.762 -0.308 0.000 1.483 128 H HN 0.127 nan 8.280 nan 0.000 0.555 129 H N 3.698 122.516 119.070 -0.419 0.000 2.923 129 H HA 0.218 4.774 4.556 0.000 0.000 0.268 129 H C 1.513 176.622 175.328 -0.364 0.000 1.148 129 H CA 0.606 56.487 56.048 -0.279 0.000 1.146 129 H CB 0.588 30.255 29.762 -0.158 0.000 1.607 129 H HN 0.752 nan 8.280 nan 0.000 0.566 130 A N 0.911 123.358 122.820 -0.622 0.000 2.248 130 A HA 0.141 4.461 4.320 0.000 0.000 0.210 130 A C 1.932 179.382 177.584 -0.222 0.000 1.174 130 A CA 1.058 52.834 52.037 -0.435 0.000 0.750 130 A CB -0.247 18.328 19.000 -0.707 0.000 0.780 130 A HN 0.290 nan 8.150 nan 0.000 0.478 131 A N -1.380 121.341 122.820 -0.164 0.000 2.507 131 A HA 0.288 4.608 4.320 0.000 0.000 0.270 131 A C 1.607 179.155 177.584 -0.060 0.000 1.318 131 A CA -0.036 51.963 52.037 -0.063 0.000 0.924 131 A CB -0.206 18.802 19.000 0.014 0.000 1.061 131 A HN 0.318 nan 8.150 nan 0.000 0.516 132 Q N 1.811 121.570 119.800 -0.069 0.000 2.014 132 Q HA -0.245 4.095 4.340 0.000 0.000 0.207 132 Q C 1.635 177.584 176.000 -0.084 0.000 0.993 132 Q CA 2.301 58.062 55.803 -0.069 0.000 0.850 132 Q CB -0.381 28.311 28.738 -0.076 0.000 0.916 132 Q HN 0.892 nan 8.270 nan 0.000 0.417 133 D N -0.018 120.317 120.400 -0.108 0.000 2.133 133 D HA -0.214 4.426 4.640 0.000 0.000 0.195 133 D C 1.457 177.632 176.300 -0.208 0.000 0.997 133 D CA 1.269 55.184 54.000 -0.143 0.000 0.840 133 D CB -0.290 40.414 40.800 -0.159 0.000 0.947 133 D HN 0.097 nan 8.370 nan 0.000 0.452 134 K N 0.816 121.057 120.400 -0.264 0.000 2.097 134 K HA 0.030 4.350 4.320 0.000 0.000 0.206 134 K C 2.270 178.857 176.600 -0.021 0.000 1.049 134 K CA 1.205 57.265 56.287 -0.379 0.000 0.933 134 K CB -0.540 31.782 32.500 -0.297 0.000 0.717 134 K HN 0.334 nan 8.250 nan 0.000 0.442 135 A N 1.882 124.703 122.820 0.003 0.000 1.929 135 A HA -0.127 4.193 4.320 0.000 0.000 0.216 135 A C 1.947 179.558 177.584 0.044 0.000 1.176 135 A CA 1.176 53.245 52.037 0.053 0.000 0.628 135 A CB -0.312 18.678 19.000 -0.016 0.000 0.816 135 A HN 0.249 nan 8.150 nan 0.000 0.444 136 N N 0.690 119.383 118.700 -0.011 0.000 2.120 136 N HA -0.134 4.606 4.740 0.000 0.000 0.188 136 N C 1.933 177.466 175.510 0.038 0.000 1.024 136 N CA 1.537 54.582 53.050 -0.008 0.000 0.852 136 N CB -0.500 37.961 38.487 -0.043 0.000 1.003 136 N HN 0.459 nan 8.380 nan 0.000 0.424 137 A N 1.780 124.625 122.820 0.040 0.000 1.902 137 A HA -0.108 4.212 4.320 0.000 0.000 0.217 137 A C 2.168 179.913 177.584 0.268 0.000 1.181 137 A CA 0.871 52.988 52.037 0.133 0.000 0.623 137 A CB -0.424 18.619 19.000 0.073 0.000 0.818 137 A HN 0.107 nan 8.150 nan 0.000 0.443 138 I N 0.975 121.749 120.570 0.341 0.000 2.091 138 I HA -0.272 3.898 4.170 0.000 0.000 0.239 138 I C 2.087 178.380 176.117 0.293 0.000 1.061 138 I CA 1.636 63.156 61.300 0.366 0.000 1.317 138 I CB -1.799 36.411 38.000 0.349 0.000 1.031 138 I HN 0.379 nan 8.210 nan 0.000 0.401 139 N N 0.890 119.698 118.700 0.181 0.000 2.069 139 N HA -0.205 4.535 4.740 0.000 0.000 0.191 139 N C 1.772 177.328 175.510 0.077 0.000 1.031 139 N CA 1.357 54.469 53.050 0.103 0.000 0.852 139 N CB -0.332 38.185 38.487 0.051 0.000 1.018 139 N HN 0.503 nan 8.380 nan 0.000 0.423 140 E N 0.507 120.754 120.200 0.078 0.000 2.038 140 E HA -0.198 4.152 4.350 0.000 0.000 0.195 140 E C 1.935 178.579 176.600 0.072 0.000 1.000 140 E CA 1.271 57.705 56.400 0.055 0.000 0.803 140 E CB -0.125 29.604 29.700 0.048 0.000 0.750 140 E HN 0.147 nan 8.360 nan 0.000 0.448 141 M N 0.798 120.470 119.600 0.121 0.000 2.086 141 M HA -0.111 4.369 4.480 0.000 0.000 0.261 141 M C 2.111 178.525 176.300 0.189 0.000 1.067 141 M CA 1.861 57.242 55.300 0.134 0.000 1.116 141 M CB -0.383 32.280 32.600 0.104 0.000 1.348 141 M HN 0.101 nan 8.290 nan 0.000 0.407 142 A N -0.295 122.675 122.820 0.251 0.000 1.940 142 A HA -0.139 4.181 4.320 0.000 0.000 0.219 142 A C 2.131 179.653 177.584 -0.104 0.000 1.176 142 A CA 2.604 54.656 52.037 0.024 0.000 0.631 142 A CB -1.575 17.318 19.000 -0.179 0.000 0.814 142 A HN 0.646 nan 8.150 nan 0.000 0.446 143 E N -0.692 119.483 120.200 -0.042 0.000 2.028 143 E HA -0.122 4.228 4.350 0.000 0.000 0.190 143 E C 2.282 178.862 176.600 -0.034 0.000 0.984 143 E CA 2.401 58.768 56.400 -0.054 0.000 0.800 143 E CB -1.288 28.395 29.700 -0.029 0.000 0.758 143 E HN 0.864 nan 8.360 nan 0.000 0.448 144 K N 0.687 121.086 120.400 -0.002 0.000 2.281 144 K HA -0.115 4.205 4.320 0.000 0.000 0.203 144 K C 2.275 178.876 176.600 0.001 0.000 1.046 144 K CA 1.625 57.914 56.287 0.003 0.000 0.938 144 K CB -0.508 32.002 32.500 0.018 0.000 0.737 144 K HN 0.469 nan 8.250 nan 0.000 0.458 145 R N -2.211 118.292 120.500 0.005 0.000 2.223 145 R HA 0.170 4.510 4.340 0.000 0.000 0.198 145 R C 1.298 177.571 176.300 -0.044 0.000 0.984 145 R CA 0.553 56.655 56.100 0.004 0.000 1.018 145 R CB 0.445 30.784 30.300 0.065 0.000 0.945 145 R HN 0.587 nan 8.270 nan 0.000 0.479 146 G N 1.935 110.682 108.800 -0.087 0.000 2.147 146 G HA2 -0.234 3.727 3.960 0.000 0.000 0.244 146 G HA3 -0.234 3.727 3.960 0.000 0.000 0.244 146 G C -0.394 174.400 174.900 -0.176 0.000 1.005 146 G CA -0.230 44.803 45.100 -0.112 0.000 0.713 146 G HN 0.187 nan 8.290 nan 0.000 0.515 147 E N -0.070 119.958 120.200 -0.287 0.000 2.585 147 E HA 0.258 4.608 4.350 0.000 0.000 0.252 147 E C 1.603 177.922 176.600 -0.470 0.000 0.981 147 E CA 0.617 56.735 56.400 -0.470 0.000 0.943 147 E CB 0.557 29.630 29.700 -1.044 0.000 0.923 147 E HN 0.684 nan 8.360 nan 0.000 0.486 148 A N 4.139 126.809 122.820 -0.250 0.000 2.125 148 A HA -0.184 4.136 4.320 0.000 0.000 0.219 148 A C 1.610 179.123 177.584 -0.117 0.000 1.156 148 A CA 1.089 53.029 52.037 -0.162 0.000 0.671 148 A CB -0.697 18.241 19.000 -0.104 0.000 0.794 148 A HN 0.652 nan 8.150 nan 0.000 0.459 149 F N -2.174 117.710 119.950 -0.110 0.000 2.416 149 F HA 0.116 4.643 4.527 0.000 0.000 0.296 149 F C 1.498 177.381 175.800 0.139 0.000 1.099 149 F CA 0.450 58.446 58.000 -0.006 0.000 1.427 149 F CB -0.559 38.441 39.000 0.001 0.000 1.079 149 F HN 0.084 nan 8.300 nan 0.000 0.536 150 L N 1.954 122.957 121.223 -0.367 0.000 2.043 150 L HA -0.075 4.265 4.340 0.000 0.000 0.212 150 L C -0.658 176.279 176.870 0.111 0.000 1.075 150 L CA 2.184 56.957 54.840 -0.112 0.000 0.752 150 L CB -1.835 40.035 42.059 -0.315 0.000 0.891 150 L HN 0.008 nan 8.230 nan 0.000 0.432 151 P HA -0.161 nan 4.420 nan 0.000 0.215 151 P C 1.440 178.794 177.300 0.090 0.000 1.157 151 P CA 1.541 64.671 63.100 0.051 0.000 0.868 151 P CB -0.086 31.615 31.700 0.002 0.000 0.788 152 R N -1.874 118.660 120.500 0.057 0.000 2.211 152 R HA -0.152 4.188 4.340 0.000 0.000 0.240 152 R C 0.899 177.063 176.300 -0.226 0.000 1.144 152 R CA 1.229 57.263 56.100 -0.110 0.000 0.992 152 R CB -0.650 29.500 30.300 -0.250 0.000 0.869 152 R HN 0.372 nan 8.270 nan 0.000 0.462 153 Y N -1.098 119.345 120.300 0.239 0.000 2.681 153 Y HA 0.302 4.852 4.550 0.000 0.000 0.267 153 Y C 1.275 177.343 175.900 0.279 0.000 1.166 153 Y CA -0.002 58.304 58.100 0.343 0.000 1.209 153 Y CB 0.950 39.709 38.460 0.498 0.000 1.161 153 Y HN 0.144 nan 8.280 nan 0.000 0.534 154 G N -0.023 108.936 108.800 0.265 0.000 2.155 154 G HA2 -0.162 3.798 3.960 0.000 0.000 0.257 154 G HA3 -0.162 3.798 3.960 0.000 0.000 0.257 154 G C 1.216 176.198 174.900 0.136 0.000 0.983 154 G CA 0.316 45.523 45.100 0.179 0.000 0.676 154 G HN 1.190 nan 8.290 nan 0.000 0.528 155 G N -0.920 107.971 108.800 0.152 0.000 2.176 155 G HA2 -0.110 3.850 3.960 0.000 0.000 0.253 155 G HA3 -0.110 3.850 3.960 0.000 0.000 0.253 155 G C 0.116 175.061 174.900 0.075 0.000 0.979 155 G CA 1.364 46.514 45.100 0.083 0.000 0.641 155 G HN 1.841 nan 8.290 nan 0.000 0.530 156 K N 0.319 120.788 120.400 0.114 0.000 2.656 156 K HA 0.619 4.939 4.320 0.000 0.000 0.253 156 K C -0.307 176.282 176.600 -0.018 0.000 1.002 156 K CA -1.054 55.257 56.287 0.038 0.000 0.880 156 K CB 0.789 33.281 32.500 -0.013 0.000 1.232 156 K HN 0.132 nan 8.250 nan 0.000 0.456 157 I N 2.593 123.138 120.570 -0.043 0.000 2.519 157 I HA 0.080 4.250 4.170 0.000 0.000 0.287 157 I C 0.612 176.419 176.117 -0.517 0.000 1.047 157 I CA -0.139 61.024 61.300 -0.228 0.000 1.381 157 I CB 1.724 39.763 38.000 0.065 0.000 1.417 157 I HN 0.620 nan 8.210 nan 0.000 0.540 158 S N 2.865 117.819 115.700 -1.243 0.000 2.632 158 S HA 0.119 4.589 4.470 0.000 0.000 0.271 158 S C 1.210 175.557 174.600 -0.420 0.000 1.260 158 S CA -0.279 57.351 58.200 -0.950 0.000 1.010 158 S CB 1.145 63.458 63.200 -1.480 0.000 0.965 158 S HN 0.728 nan 8.310 nan 0.000 0.534 159 S N 2.140 117.733 115.700 -0.178 0.000 2.522 159 S HA 0.031 4.501 4.470 0.000 0.000 0.227 159 S C 1.030 175.676 174.600 0.077 0.000 0.986 159 S CA 0.526 58.720 58.200 -0.010 0.000 0.929 159 S CB -0.444 62.778 63.200 0.037 0.000 0.769 159 S HN 0.826 nan 8.310 nan 0.000 0.529 160 E N -0.080 120.171 120.200 0.085 0.000 2.299 160 E HA 0.033 4.383 4.350 0.000 0.000 0.193 160 E C -0.139 176.734 176.600 0.455 0.000 0.998 160 E CA -0.029 56.531 56.400 0.266 0.000 0.851 160 E CB 0.036 29.980 29.700 0.408 0.000 0.795 160 E HN 0.570 nan 8.360 nan 0.000 0.492 161 W N 0.594 121.983 121.300 0.149 0.000 2.129 161 W HA 0.105 4.765 4.660 0.000 0.000 0.349 161 W C 1.489 178.053 176.519 0.075 0.000 1.279 161 W CA -1.110 56.308 57.345 0.122 0.000 1.306 161 W CB -0.148 29.381 29.460 0.115 0.000 1.140 161 W HN -0.026 nan 8.180 nan 0.000 0.613 162 M N 1.828 121.598 119.600 0.284 0.000 2.088 162 M HA -0.248 4.232 4.480 0.000 0.000 0.256 162 M C 1.640 177.990 176.300 0.083 0.000 1.071 162 M CA 2.017 57.389 55.300 0.121 0.000 1.097 162 M CB -0.823 31.826 32.600 0.082 0.000 1.315 162 M HN 0.305 nan 8.290 nan 0.000 0.406 163 I N 0.243 120.911 120.570 0.162 0.000 2.099 163 I HA -0.265 3.905 4.170 0.000 0.000 0.239 163 I C 2.560 178.794 176.117 0.195 0.000 1.066 163 I CA 1.781 63.187 61.300 0.176 0.000 1.324 163 I CB -2.293 35.858 38.000 0.253 0.000 1.037 163 I HN 0.397 nan 8.210 nan 0.000 0.401 164 A N 0.828 123.779 122.820 0.219 0.000 1.917 164 A HA -0.258 4.062 4.320 0.000 0.000 0.219 164 A C 2.396 180.060 177.584 0.133 0.000 1.182 164 A CA 2.044 54.208 52.037 0.212 0.000 0.633 164 A CB -0.649 18.432 19.000 0.136 0.000 0.819 164 A HN 0.422 nan 8.150 nan 0.000 0.448 165 K N -0.467 119.973 120.400 0.067 0.000 2.057 165 K HA -0.112 4.208 4.320 0.000 0.000 0.207 165 K C 1.975 178.495 176.600 -0.134 0.000 1.049 165 K CA 1.650 57.916 56.287 -0.035 0.000 0.931 165 K CB -0.475 31.981 32.500 -0.073 0.000 0.714 165 K HN 0.557 nan 8.250 nan 0.000 0.440 166 V N -1.674 118.117 119.914 -0.205 0.000 2.515 166 V HA -0.148 3.972 4.120 0.000 0.000 0.250 166 V C 1.895 177.992 176.094 0.003 0.000 1.058 166 V CA 1.078 63.160 62.300 -0.364 0.000 1.064 166 V CB -0.763 30.765 31.823 -0.491 0.000 0.675 166 V HN 0.398 nan 8.190 nan 0.000 0.461 167 W N 1.228 122.460 121.300 -0.113 0.000 2.388 167 W HA -0.025 4.635 4.660 0.000 0.000 0.294 167 W C 2.547 178.997 176.519 -0.115 0.000 1.212 167 W CA 1.720 59.007 57.345 -0.097 0.000 1.271 167 W CB -0.455 28.974 29.460 -0.052 0.000 1.126 167 W HN 0.409 nan 8.180 nan 0.000 0.535 168 Q N 0.070 119.909 119.800 0.065 0.000 2.084 168 Q HA -0.203 4.137 4.340 0.000 0.000 0.202 168 Q C 2.251 178.144 176.000 -0.179 0.000 0.978 168 Q CA 2.313 58.073 55.803 -0.072 0.000 0.844 168 Q CB -0.456 28.270 28.738 -0.019 0.000 0.898 168 Q HN 0.305 nan 8.270 nan 0.000 0.426 169 I N 0.614 121.056 120.570 -0.213 0.000 2.226 169 I HA -0.292 3.878 4.170 0.000 0.000 0.245 169 I C 2.387 178.450 176.117 -0.089 0.000 1.100 169 I CA 0.624 61.736 61.300 -0.314 0.000 1.374 169 I CB -0.322 37.650 38.000 -0.047 0.000 1.057 169 I HN 0.304 nan 8.210 nan 0.000 0.413 170 L N 1.162 122.385 121.223 -0.001 0.000 2.005 170 L HA -0.241 4.099 4.340 0.000 0.000 0.207 170 L C 2.162 179.005 176.870 -0.044 0.000 1.072 170 L CA 2.154 56.921 54.840 -0.122 0.000 0.744 170 L CB -0.767 41.045 42.059 -0.411 0.000 0.895 170 L HN 0.172 nan 8.230 nan 0.000 0.433 171 D N -0.809 119.598 120.400 0.012 0.000 2.149 171 D HA -0.209 4.431 4.640 0.000 0.000 0.198 171 D C 1.942 178.240 176.300 -0.003 0.000 0.990 171 D CA 1.759 55.755 54.000 -0.007 0.000 0.839 171 D CB 0.134 40.866 40.800 -0.113 0.000 0.948 171 D HN 0.627 nan 8.370 nan 0.000 0.460 172 E N -0.780 119.414 120.200 -0.010 0.000 2.065 172 E HA 0.233 4.583 4.350 0.000 0.000 0.191 172 E C 0.590 177.253 176.600 0.105 0.000 0.960 172 E CA 0.564 57.008 56.400 0.074 0.000 0.824 172 E CB 0.196 30.017 29.700 0.202 0.000 0.793 172 E HN 0.148 nan 8.360 nan 0.000 0.459 173 A N 1.696 124.547 122.820 0.052 0.000 3.232 173 A HA 0.129 4.449 4.320 0.000 0.000 0.312 173 A C 0.708 178.374 177.584 0.136 0.000 1.185 173 A CA -0.268 51.858 52.037 0.149 0.000 1.011 173 A CB -0.091 19.065 19.000 0.260 0.000 1.096 173 A HN 0.170 nan 8.150 nan 0.000 0.543 174 E N 0.766 121.034 120.200 0.114 0.000 2.333 174 E HA -0.279 4.071 4.350 0.000 0.000 0.200 174 E C 1.068 177.773 176.600 0.176 0.000 1.010 174 E CA 1.809 58.286 56.400 0.129 0.000 0.841 174 E CB 0.144 29.891 29.700 0.078 0.000 0.757 174 E HN 0.896 nan 8.360 nan 0.000 0.508 175 D N -1.278 119.225 120.400 0.172 0.000 2.213 175 D HA -0.115 4.525 4.640 0.000 0.000 0.205 175 D C 1.821 178.211 176.300 0.149 0.000 0.961 175 D CA 0.530 54.641 54.000 0.186 0.000 0.853 175 D CB -0.147 40.791 40.800 0.231 0.000 0.967 175 D HN 0.076 nan 8.370 nan 0.000 0.496 176 V N -0.072 119.924 119.914 0.137 0.000 2.379 176 V HA -0.205 3.915 4.120 0.000 0.000 0.245 176 V C 2.157 178.248 176.094 -0.006 0.000 1.044 176 V CA 1.258 63.549 62.300 -0.016 0.000 1.036 176 V CB -0.889 30.992 31.823 0.097 0.000 0.664 176 V HN 0.180 nan 8.190 nan 0.000 0.453 177 Y N 1.905 122.217 120.300 0.019 0.000 2.097 177 Y HA -0.292 4.258 4.550 0.000 0.000 0.282 177 Y C 2.400 178.268 175.900 -0.053 0.000 1.152 177 Y CA 2.363 60.493 58.100 0.051 0.000 1.136 177 Y CB -0.561 37.958 38.460 0.098 0.000 0.975 177 Y HN 0.332 nan 8.280 nan 0.000 0.498 178 N N -0.639 118.118 118.700 0.094 0.000 2.166 178 N HA -0.187 4.553 4.740 0.000 0.000 0.186 178 N C 1.922 177.357 175.510 -0.126 0.000 1.019 178 N CA 0.606 53.652 53.050 -0.007 0.000 0.856 178 N CB -0.167 38.372 38.487 0.087 0.000 0.993 178 N HN 0.211 nan 8.380 nan 0.000 0.426 179 R N 1.005 121.415 120.500 -0.149 0.000 2.193 179 R HA 0.050 4.390 4.340 0.000 0.000 0.213 179 R C 0.043 176.153 176.300 -0.317 0.000 1.055 179 R CA 0.515 56.487 56.100 -0.213 0.000 0.995 179 R CB -0.232 29.870 30.300 -0.330 0.000 0.893 179 R HN 0.117 nan 8.270 nan 0.000 0.459 180 T N 1.054 115.365 114.554 -0.404 0.000 2.834 180 T HA -0.029 4.321 4.350 0.000 0.000 0.298 180 T C 0.547 174.930 174.700 -0.529 0.000 0.966 180 T CA 0.011 61.782 62.100 -0.548 0.000 1.141 180 T CB 1.247 69.614 68.868 -0.835 0.000 0.905 180 T HN 0.100 nan 8.240 nan 0.000 0.535 181 D N 2.298 122.436 120.400 -0.437 0.000 2.201 181 D HA 0.039 4.679 4.640 0.000 0.000 0.209 181 D C 0.600 176.667 176.300 -0.387 0.000 0.961 181 D CA 0.936 54.732 54.000 -0.340 0.000 0.861 181 D CB 0.489 41.149 40.800 -0.234 0.000 0.997 181 D HN 0.585 nan 8.370 nan 0.000 0.486 182 Q N -0.898 118.630 119.800 -0.453 0.000 2.352 182 Q HA 0.267 4.607 4.340 0.000 0.000 0.270 182 Q C -1.655 174.078 176.000 -0.446 0.000 1.006 182 Q CA -0.669 54.898 55.803 -0.394 0.000 0.880 182 Q CB 0.964 29.579 28.738 -0.206 0.000 1.392 182 Q HN -0.077 nan 8.270 nan 0.000 0.401 183 F N 2.660 122.520 119.950 -0.150 0.000 2.385 183 F HA 0.594 5.121 4.527 0.000 0.000 0.336 183 F C -0.095 175.642 175.800 -0.105 0.000 1.100 183 F CA -0.252 57.669 58.000 -0.133 0.000 1.116 183 F CB 0.948 39.880 39.000 -0.112 0.000 1.166 183 F HN 0.345 nan 8.300 nan 0.000 0.511 184 L N 1.540 122.820 121.223 0.095 0.000 2.424 184 L HA 0.405 4.745 4.340 0.000 0.000 0.258 184 L C -0.800 176.069 176.870 -0.002 0.000 0.995 184 L CA -1.194 53.667 54.840 0.034 0.000 0.821 184 L CB 2.427 44.514 42.059 0.047 0.000 1.383 184 L HN 0.409 nan 8.230 nan 0.000 0.410 185 E N 0.797 120.982 120.200 -0.025 0.000 2.313 185 E HA 0.337 4.687 4.350 0.000 0.000 0.276 185 E C 0.653 177.153 176.600 -0.166 0.000 1.031 185 E CA 0.478 56.831 56.400 -0.079 0.000 0.857 185 E CB 1.877 31.535 29.700 -0.071 0.000 1.040 185 E HN 0.588 nan 8.360 nan 0.000 0.408 186 A N 3.496 126.113 122.820 -0.338 0.000 1.917 186 A HA -0.243 4.077 4.320 0.000 0.000 0.219 186 A C 2.191 179.252 177.584 -0.872 0.000 1.182 186 A CA 2.373 54.002 52.037 -0.681 0.000 0.633 186 A CB -1.131 17.074 19.000 -1.324 0.000 0.819 186 A HN 0.739 nan 8.150 nan 0.000 0.448 187 T N -1.024 113.066 114.554 -0.773 0.000 2.833 187 T HA -0.145 4.205 4.350 0.000 0.000 0.269 187 T C 1.490 176.082 174.700 -0.179 0.000 1.054 187 T CA 1.872 63.760 62.100 -0.353 0.000 1.135 187 T CB -0.493 68.337 68.868 -0.064 0.000 0.869 187 T HN 0.488 nan 8.240 nan 0.000 0.466 188 D N -0.791 119.521 120.400 -0.146 0.000 2.213 188 D HA 0.006 4.646 4.640 0.000 0.000 0.205 188 D C 1.475 177.746 176.300 -0.048 0.000 0.961 188 D CA 0.504 54.453 54.000 -0.085 0.000 0.853 188 D CB -0.319 40.442 40.800 -0.065 0.000 0.967 188 D HN 0.555 nan 8.370 nan 0.000 0.496 189 W N 1.482 122.658 121.300 -0.206 0.000 2.378 189 W HA -0.108 4.552 4.660 0.000 0.000 0.313 189 W C 2.083 178.525 176.519 -0.129 0.000 1.197 189 W CA 0.653 57.902 57.345 -0.159 0.000 1.304 189 W CB -0.550 28.812 29.460 -0.163 0.000 1.148 189 W HN -0.136 nan 8.180 nan 0.000 0.494 190 I N 1.108 121.570 120.570 -0.181 0.000 2.264 190 I HA -0.273 3.897 4.170 0.000 0.000 0.248 190 I C 2.365 178.327 176.117 -0.259 0.000 1.111 190 I CA 2.306 63.430 61.300 -0.293 0.000 1.382 190 I CB -0.932 36.986 38.000 -0.136 0.000 1.060 190 I HN 0.044 nan 8.210 nan 0.000 0.418 191 V N -2.926 116.888 119.914 -0.167 0.000 2.626 191 V HA -0.125 3.995 4.120 0.000 0.000 0.252 191 V C 2.304 178.296 176.094 -0.170 0.000 1.067 191 V CA 1.825 64.056 62.300 -0.116 0.000 1.081 191 V CB -1.266 30.516 31.823 -0.068 0.000 0.686 191 V HN 0.357 nan 8.190 nan 0.000 0.468 192 S N -0.019 115.529 115.700 -0.253 0.000 2.406 192 S HA -0.113 4.357 4.470 0.000 0.000 0.228 192 S C 2.009 176.423 174.600 -0.310 0.000 1.020 192 S CA 1.285 59.331 58.200 -0.256 0.000 0.965 192 S CB -0.325 62.714 63.200 -0.268 0.000 0.798 192 S HN 0.655 nan 8.310 nan 0.000 0.488 193 Q N 0.457 119.980 119.800 -0.461 0.000 2.297 193 Q HA 0.142 4.482 4.340 0.000 0.000 0.204 193 Q C 1.826 177.699 176.000 -0.213 0.000 0.962 193 Q CA 0.813 56.370 55.803 -0.410 0.000 0.879 193 Q CB -0.269 28.121 28.738 -0.578 0.000 0.947 193 Q HN 0.574 nan 8.270 nan 0.000 0.462 194 M N -0.419 119.082 119.600 -0.165 0.000 2.435 194 M HA -0.036 4.444 4.480 0.000 0.000 0.265 194 M C 1.581 177.839 176.300 -0.070 0.000 1.104 194 M CA 1.499 56.748 55.300 -0.084 0.000 1.140 194 M CB 0.224 32.797 32.600 -0.045 0.000 1.372 194 M HN 0.188 nan 8.290 nan 0.000 0.456 195 T N -5.223 109.279 114.554 -0.087 0.000 2.986 195 T HA 0.380 4.731 4.350 0.000 0.000 0.264 195 T C 1.375 176.034 174.700 -0.070 0.000 0.964 195 T CA 0.626 62.688 62.100 -0.065 0.000 0.895 195 T CB 0.774 69.609 68.868 -0.054 0.000 1.163 195 T HN 0.473 nan 8.240 nan 0.000 0.517 196 G N 1.783 110.526 108.800 -0.094 0.000 2.234 196 G HA2 -0.255 3.705 3.960 0.000 0.000 0.260 196 G HA3 -0.255 3.705 3.960 0.000 0.000 0.260 196 G C -0.020 174.835 174.900 -0.075 0.000 0.987 196 G CA 0.342 45.392 45.100 -0.083 0.000 0.625 196 G HN 0.682 nan 8.290 nan 0.000 0.532 197 K N 0.765 121.120 120.400 -0.074 0.000 2.159 197 K HA 0.578 4.898 4.320 0.000 0.000 0.266 197 K C 0.593 177.149 176.600 -0.075 0.000 0.975 197 K CA -0.685 55.563 56.287 -0.065 0.000 0.865 197 K CB 1.280 33.747 32.500 -0.055 0.000 1.087 197 K HN 0.451 nan 8.250 nan 0.000 0.446 198 I N 1.219 121.751 120.570 -0.065 0.000 2.287 198 I HA 0.255 4.425 4.170 0.000 0.000 0.290 198 I C -0.179 175.899 176.117 -0.065 0.000 1.069 198 I CA -0.959 60.304 61.300 -0.062 0.000 1.237 198 I CB 0.515 38.488 38.000 -0.046 0.000 1.418 198 I HN 0.117 nan 8.210 nan 0.000 0.481 199 V N 3.128 122.998 119.914 -0.075 0.000 2.487 199 V HA 0.556 4.676 4.120 0.000 0.000 0.298 199 V C -0.351 175.681 176.094 -0.103 0.000 1.028 199 V CA -0.763 61.485 62.300 -0.086 0.000 0.860 199 V CB 1.613 33.386 31.823 -0.082 0.000 0.991 199 V HN 0.659 nan 8.190 nan 0.000 0.427 200 K N 5.190 125.514 120.400 -0.126 0.000 2.227 200 K HA 0.354 4.674 4.320 0.000 0.000 0.280 200 K C -0.045 176.423 176.600 -0.220 0.000 1.041 200 K CA -0.415 55.778 56.287 -0.156 0.000 0.905 200 K CB 1.236 33.644 32.500 -0.154 0.000 1.068 200 K HN 0.974 nan 8.250 nan 0.000 0.470 201 N N 0.988 119.563 118.700 -0.208 0.000 2.467 201 N HA -0.047 4.693 4.740 0.000 0.000 0.262 201 N C 0.639 175.953 175.510 -0.327 0.000 1.234 201 N CA -0.110 52.796 53.050 -0.240 0.000 0.952 201 N CB 1.224 39.593 38.487 -0.196 0.000 1.158 201 N HN 0.549 nan 8.380 nan 0.000 0.463 202 S N 0.539 116.035 115.700 -0.340 0.000 2.406 202 S HA -0.159 4.311 4.470 0.000 0.000 0.228 202 S C 2.055 176.534 174.600 -0.202 0.000 1.020 202 S CA 0.541 58.501 58.200 -0.401 0.000 0.965 202 S CB -0.890 62.182 63.200 -0.213 0.000 0.798 202 S HN 0.738 nan 8.310 nan 0.000 0.488 203 C N 3.054 122.270 119.300 -0.139 0.000 2.440 203 C HA -0.123 4.337 4.460 0.000 0.000 0.282 203 C C 3.321 178.304 174.990 -0.012 0.000 1.223 203 C CA 2.133 61.123 59.018 -0.047 0.000 1.744 203 C CB -1.662 26.018 27.740 -0.099 0.000 2.061 203 C HN 0.807 nan 8.230 nan 0.000 0.456 204 T N 0.080 114.595 114.554 -0.066 0.000 2.833 204 T HA -0.044 4.306 4.350 0.000 0.000 0.269 204 T C 1.905 176.582 174.700 -0.039 0.000 1.054 204 T CA 1.798 63.874 62.100 -0.040 0.000 1.135 204 T CB -0.710 68.130 68.868 -0.048 0.000 0.869 204 T HN 0.686 nan 8.240 nan 0.000 0.466 205 A N 1.723 124.484 122.820 -0.099 0.000 1.930 205 A HA 0.307 4.627 4.320 0.000 0.000 0.217 205 A C 2.646 180.299 177.584 0.115 0.000 1.175 205 A CA 1.508 53.511 52.037 -0.058 0.000 0.627 205 A CB -1.488 17.273 19.000 -0.398 0.000 0.815 205 A HN 0.598 nan 8.150 nan 0.000 0.443 206 G N -1.379 107.462 108.800 0.069 0.000 2.424 206 G HA2 -0.144 3.816 3.960 0.000 0.000 0.214 206 G HA3 -0.144 3.816 3.960 0.000 0.000 0.214 206 G C 1.451 176.280 174.900 -0.119 0.000 1.202 206 G CA 1.095 46.215 45.100 0.034 0.000 0.793 206 G HN 0.560 nan 8.290 nan 0.000 0.534 207 Y N 1.066 121.356 120.300 -0.018 0.000 2.314 207 Y HA 0.121 4.671 4.550 0.000 0.000 0.293 207 Y C 1.121 176.692 175.900 -0.549 0.000 1.129 207 Y CA 0.688 58.688 58.100 -0.167 0.000 1.201 207 Y CB 0.215 38.535 38.460 -0.233 0.000 0.999 207 Y HN -0.024 nan 8.280 nan 0.000 0.541 208 K N -0.732 119.513 120.400 -0.258 0.000 2.340 208 K HA 0.663 4.983 4.320 0.000 0.000 0.244 208 K C 0.611 177.208 176.600 -0.005 0.000 0.973 208 K CA -0.341 55.767 56.287 -0.297 0.000 0.828 208 K CB 1.609 34.018 32.500 -0.152 0.000 1.226 208 K HN -0.052 nan 8.250 nan 0.000 0.437 209 A N 0.964 123.843 122.820 0.100 0.000 3.021 209 A HA -0.170 4.150 4.320 0.000 0.000 0.257 209 A C 0.507 178.255 177.584 0.272 0.000 1.277 209 A CA 0.632 52.784 52.037 0.191 0.000 1.012 209 A CB -1.865 17.273 19.000 0.230 0.000 1.147 209 A HN 0.780 nan 8.150 nan 0.000 0.861 210 I N -3.699 116.914 120.570 0.072 0.000 6.224 210 I HA -0.245 3.925 4.170 0.000 0.000 0.126 210 I C 0.329 176.604 176.117 0.263 0.000 1.640 210 I CA 1.696 62.993 61.300 -0.006 0.000 2.446 210 I CB -2.492 35.291 38.000 -0.362 0.000 3.098 210 I HN 0.877 nan 8.210 nan 0.000 0.277 211 W N 2.961 124.319 121.300 0.096 0.000 2.365 211 W HA 0.563 5.223 4.660 0.000 0.000 0.316 211 W C 0.324 176.797 176.519 -0.077 0.000 1.164 211 W CA -0.316 56.935 57.345 -0.157 0.000 1.204 211 W CB 0.632 29.850 29.460 -0.403 0.000 1.213 211 W HN 0.253 nan 8.180 nan 0.000 0.539 212 H N 4.255 122.665 119.070 -1.100 0.000 2.538 212 H HA 0.229 4.785 4.556 0.000 0.000 0.353 212 H C 1.057 175.358 175.328 -1.712 0.000 1.109 212 H CA -0.543 54.879 56.048 -1.043 0.000 1.192 212 H CB 1.995 31.450 29.762 -0.512 0.000 1.555 212 H HN 0.620 nan 8.280 nan 0.000 0.518 213 K N 2.992 122.273 120.400 -1.864 0.000 2.002 213 K HA -0.101 4.219 4.320 0.000 0.000 0.209 213 K C 1.574 177.799 176.600 -0.625 0.000 1.048 213 K CA 1.353 56.858 56.287 -1.304 0.000 0.930 213 K CB 0.171 32.262 32.500 -0.682 0.000 0.714 213 K HN 0.630 nan 8.250 nan 0.000 0.438 214 R N 0.213 120.420 120.500 -0.488 0.000 2.073 214 R HA -0.064 4.276 4.340 0.000 0.000 0.229 214 R C 2.100 178.380 176.300 -0.033 0.000 1.120 214 R CA 1.516 57.529 56.100 -0.146 0.000 0.967 214 R CB -0.043 30.230 30.300 -0.045 0.000 0.862 214 R HN 0.338 nan 8.270 nan 0.000 0.436 215 E N -0.133 120.137 120.200 0.116 0.000 2.400 215 E HA 0.116 4.466 4.350 0.000 0.000 0.195 215 E C 0.757 177.319 176.600 -0.063 0.000 1.012 215 E CA 0.281 56.687 56.400 0.010 0.000 0.875 215 E CB 0.533 30.197 29.700 -0.060 0.000 0.859 215 E HN 0.390 nan 8.360 nan 0.000 0.498 216 G N 0.773 109.437 108.800 -0.226 0.000 2.632 216 G HA2 -0.298 3.662 3.960 0.000 0.000 0.224 216 G HA3 -0.298 3.662 3.960 0.000 0.000 0.224 216 G C -0.532 174.259 174.900 -0.181 0.000 1.341 216 G CA -0.445 44.501 45.100 -0.256 0.000 0.880 216 G HN 0.198 nan 8.290 nan 0.000 0.566 217 Y N 1.179 121.544 120.300 0.108 0.000 2.296 217 Y HA 0.438 4.988 4.550 0.000 0.000 0.343 217 Y C -1.109 174.857 175.900 0.111 0.000 1.292 217 Y CA -0.633 57.555 58.100 0.146 0.000 1.490 217 Y CB 0.182 38.781 38.460 0.233 0.000 1.359 217 Y HN 0.416 nan 8.280 nan 0.000 0.599 218 P HA 0.018 nan 4.420 nan 0.000 0.270 218 P C -0.835 176.680 177.300 0.358 0.000 1.223 218 P CA -0.360 62.805 63.100 0.109 0.000 0.785 218 P CB 0.499 31.956 31.700 -0.405 0.000 0.923 219 S N 0.656 116.514 115.700 0.263 0.000 2.576 219 S HA 0.032 4.502 4.470 0.000 0.000 0.272 219 S C 1.062 175.885 174.600 0.372 0.000 1.352 219 S CA -0.036 58.326 58.200 0.270 0.000 1.021 219 S CB -0.133 63.177 63.200 0.182 0.000 0.887 219 S HN 0.396 nan 8.310 nan 0.000 0.542 220 N N 0.988 119.834 118.700 0.244 0.000 2.149 220 N HA -0.136 4.604 4.740 0.000 0.000 0.188 220 N C 1.432 177.015 175.510 0.122 0.000 1.019 220 N CA 1.241 54.388 53.050 0.161 0.000 0.857 220 N CB -0.122 38.359 38.487 -0.010 0.000 0.997 220 N HN 0.636 nan 8.380 nan 0.000 0.426 221 E N 0.916 121.179 120.200 0.105 0.000 2.118 221 E HA -0.186 4.164 4.350 0.000 0.000 0.195 221 E C 1.676 178.309 176.600 0.056 0.000 0.992 221 E CA 0.711 57.147 56.400 0.059 0.000 0.804 221 E CB -0.494 29.246 29.700 0.067 0.000 0.741 221 E HN 0.404 nan 8.360 nan 0.000 0.458 222 F N 0.891 120.835 119.950 -0.009 0.000 2.075 222 F HA -0.204 4.323 4.527 0.000 0.000 0.297 222 F C 2.068 177.750 175.800 -0.198 0.000 1.113 222 F CA 1.346 59.280 58.000 -0.110 0.000 1.218 222 F CB -0.562 38.340 39.000 -0.164 0.000 0.984 222 F HN -0.104 nan 8.300 nan 0.000 0.472 223 F N 0.817 120.593 119.950 -0.290 0.000 2.171 223 F HA -0.118 4.409 4.527 0.000 0.000 0.300 223 F C 2.565 178.098 175.800 -0.444 0.000 1.090 223 F CA 1.756 59.480 58.000 -0.461 0.000 1.293 223 F CB -0.810 38.053 39.000 -0.228 0.000 1.013 223 F HN -0.060 nan 8.300 nan 0.000 0.486 224 K N 0.805 121.138 120.400 -0.111 0.000 2.026 224 K HA -0.170 4.150 4.320 0.000 0.000 0.208 224 K C 2.254 178.739 176.600 -0.192 0.000 1.048 224 K CA 1.249 57.450 56.287 -0.143 0.000 0.929 224 K CB -0.369 32.068 32.500 -0.104 0.000 0.713 224 K HN 0.194 nan 8.250 nan 0.000 0.439 225 A N 0.705 123.393 122.820 -0.221 0.000 2.076 225 A HA -0.133 4.187 4.320 0.000 0.000 0.220 225 A C 1.853 179.268 177.584 -0.281 0.000 1.160 225 A CA 1.181 53.091 52.037 -0.212 0.000 0.653 225 A CB -0.316 18.571 19.000 -0.188 0.000 0.801 225 A HN 0.262 nan 8.150 nan 0.000 0.455 226 L N -1.007 119.932 121.223 -0.474 0.000 2.127 226 L HA 0.215 4.555 4.340 0.000 0.000 0.203 226 L C 0.409 177.061 176.870 -0.365 0.000 1.080 226 L CA 1.183 55.681 54.840 -0.570 0.000 0.768 226 L CB -0.169 41.217 42.059 -1.122 0.000 0.924 226 L HN 0.440 nan 8.230 nan 0.000 0.444 227 D N -2.856 117.334 120.400 -0.351 0.000 2.812 227 D HA 0.143 4.783 4.640 0.000 0.000 0.210 227 D C -2.358 173.846 176.300 -0.161 0.000 1.260 227 D CA -1.156 52.732 54.000 -0.185 0.000 0.817 227 D CB 2.151 42.828 40.800 -0.205 0.000 1.694 227 D HN -0.265 nan 8.370 nan 0.000 0.530 228 P HA -0.049 nan 4.420 nan 0.000 0.216 228 P C 1.136 178.400 177.300 -0.060 0.000 1.150 228 P CA 1.093 64.153 63.100 -0.067 0.000 0.837 228 P CB 0.264 31.946 31.700 -0.031 0.000 0.786 229 R N -0.801 119.659 120.500 -0.066 0.000 2.193 229 R HA -0.020 4.320 4.340 0.000 0.000 0.229 229 R C 1.894 178.169 176.300 -0.041 0.000 1.110 229 R CA 0.882 56.954 56.100 -0.046 0.000 0.988 229 R CB -0.770 29.466 30.300 -0.107 0.000 0.871 229 R HN 0.304 nan 8.270 nan 0.000 0.458 230 L N 0.623 121.773 121.223 -0.122 0.000 2.558 230 L HA 0.062 4.402 4.340 0.000 0.000 0.225 230 L C 1.046 177.862 176.870 -0.091 0.000 1.128 230 L CA -0.065 54.712 54.840 -0.105 0.000 0.868 230 L CB -0.157 41.768 42.059 -0.223 0.000 1.006 230 L HN 0.198 nan 8.230 nan 0.000 0.454 231 E N 0.150 120.281 120.200 -0.115 0.000 2.413 231 E HA -0.132 4.218 4.350 0.000 0.000 0.263 231 E C 0.191 176.645 176.600 -0.243 0.000 1.015 231 E CA 0.025 56.274 56.400 -0.251 0.000 0.916 231 E CB 0.223 29.693 29.700 -0.383 0.000 0.947 231 E HN 0.242 nan 8.360 nan 0.000 0.440 232 H N 0.826 119.857 119.070 -0.066 0.000 3.642 232 H HA -0.236 4.320 4.556 0.000 0.000 0.185 232 H C 1.200 176.426 175.328 -0.170 0.000 0.992 232 H CA 0.974 56.967 56.048 -0.091 0.000 1.216 232 H CB -1.560 28.174 29.762 -0.047 0.000 1.055 232 H HN 0.576 nan 8.280 nan 0.000 0.351 233 L N 1.338 122.454 121.223 -0.179 0.000 2.051 233 L HA -0.129 4.211 4.340 0.000 0.000 0.214 233 L C 2.213 178.873 176.870 -0.349 0.000 1.076 233 L CA 2.862 57.552 54.840 -0.250 0.000 0.758 233 L CB -0.910 40.908 42.059 -0.401 0.000 0.890 233 L HN 0.303 nan 8.230 nan 0.000 0.433 234 T N -1.085 113.164 114.554 -0.509 0.000 2.881 234 T HA -0.114 4.237 4.350 0.000 0.000 0.270 234 T C 1.368 175.944 174.700 -0.208 0.000 1.068 234 T CA 1.669 63.479 62.100 -0.483 0.000 1.131 234 T CB -0.443 68.169 68.868 -0.426 0.000 0.871 234 T HN 0.739 nan 8.240 nan 0.000 0.479 235 T N -1.076 113.415 114.554 -0.106 0.000 3.134 235 T HA 0.223 4.573 4.350 0.000 0.000 0.260 235 T C 1.397 176.058 174.700 -0.065 0.000 1.027 235 T CA 0.440 62.515 62.100 -0.042 0.000 0.913 235 T CB 0.191 69.066 68.868 0.012 0.000 1.046 235 T HN 0.476 nan 8.240 nan 0.000 0.553 236 T N 0.119 114.615 114.554 -0.096 0.000 3.364 236 T HA 0.323 4.673 4.350 0.000 0.000 0.179 236 T C 1.382 175.988 174.700 -0.156 0.000 0.939 236 T CA -0.283 61.748 62.100 -0.116 0.000 1.094 236 T CB -0.112 68.692 68.868 -0.108 0.000 1.532 236 T HN 0.031 nan 8.240 nan 0.000 0.346 237 K N 1.029 121.317 120.400 -0.188 0.000 2.362 237 K HA 0.342 4.662 4.320 0.000 0.000 0.200 237 K C 1.273 177.806 176.600 -0.112 0.000 1.046 237 K CA 0.748 56.894 56.287 -0.235 0.000 0.952 237 K CB -0.181 32.138 32.500 -0.302 0.000 0.753 237 K HN 0.373 nan 8.250 nan 0.000 0.466 238 L N 0.951 122.104 121.223 -0.117 0.000 3.229 238 L HA 0.211 4.551 4.340 0.000 0.000 0.286 238 L C 0.069 176.862 176.870 -0.128 0.000 1.239 238 L CA -0.545 54.222 54.840 -0.120 0.000 1.035 238 L CB 0.267 42.190 42.059 -0.226 0.000 1.408 238 L HN 0.125 nan 8.230 nan 0.000 0.593 239 R N 0.544 120.983 120.500 -0.101 0.000 2.905 239 R HA 0.486 4.826 4.340 0.000 0.000 0.273 239 R C 0.096 176.386 176.300 -0.017 0.000 1.033 239 R CA 0.557 56.628 56.100 -0.048 0.000 1.182 239 R CB 0.162 30.428 30.300 -0.056 0.000 1.097 239 R HN 0.019 nan 8.270 nan 0.000 0.504 240 G N 0.681 109.486 108.800 0.009 0.000 2.535 240 G HA2 -0.033 3.927 3.960 0.000 0.000 0.662 240 G HA3 -0.033 3.927 3.960 0.000 0.000 0.662 240 G C -1.617 173.274 174.900 -0.016 0.000 1.417 240 G CA -0.703 44.389 45.100 -0.013 0.000 0.866 240 G HN 0.654 nan 8.290 nan 0.000 0.647 241 D N 0.402 120.775 120.400 -0.045 0.000 2.372 241 D HA 0.407 5.047 4.640 0.000 0.000 0.243 241 D C 0.764 176.963 176.300 -0.168 0.000 1.121 241 D CA 0.187 54.145 54.000 -0.069 0.000 0.898 241 D CB 1.055 41.823 40.800 -0.054 0.000 1.202 241 D HN 0.278 nan 8.370 nan 0.000 0.428 242 I N 2.080 122.491 120.570 -0.265 0.000 2.354 242 I HA 0.169 4.339 4.170 0.000 0.000 0.292 242 I C 0.292 176.208 176.117 -0.334 0.000 0.989 242 I CA -0.853 60.143 61.300 -0.507 0.000 1.188 242 I CB 1.092 38.359 38.000 -1.222 0.000 1.342 242 I HN 0.066 nan 8.210 nan 0.000 0.457 243 V N 6.375 126.121 119.914 -0.280 0.000 2.715 243 V HA 0.735 4.855 4.120 0.000 0.000 0.310 243 V C -2.574 173.413 176.094 -0.177 0.000 1.054 243 V CA -2.112 60.084 62.300 -0.174 0.000 0.928 243 V CB 1.821 33.569 31.823 -0.124 0.000 1.007 243 V HN 0.543 nan 8.190 nan 0.000 0.437 244 P HA 0.209 nan 4.420 nan 0.000 0.274 244 P C -0.357 176.868 177.300 -0.126 0.000 1.231 244 P CA -0.395 62.649 63.100 -0.093 0.000 0.790 244 P CB 0.865 32.548 31.700 -0.028 0.000 0.951 245 L N 1.818 122.928 121.223 -0.188 0.000 2.536 245 L HA 0.080 4.420 4.340 0.000 0.000 0.294 245 L C 2.046 178.770 176.870 -0.243 0.000 1.257 245 L CA 2.192 56.788 54.840 -0.406 0.000 0.850 245 L CB -1.718 39.930 42.059 -0.685 0.000 1.105 245 L HN 0.927 nan 8.230 nan 0.000 0.517 246 G N 1.572 110.209 108.800 -0.271 0.000 2.205 246 G HA2 -0.284 3.676 3.960 0.000 0.000 0.261 246 G HA3 -0.284 3.676 3.960 0.000 0.000 0.261 246 G C 0.402 175.363 174.900 0.101 0.000 0.980 246 G CA 0.378 45.601 45.100 0.206 0.000 0.632 246 G HN 0.594 nan 8.290 nan 0.000 0.533 247 E N 0.322 120.525 120.200 0.005 0.000 2.331 247 E HA 0.547 4.897 4.350 0.000 0.000 0.272 247 E C 0.802 177.401 176.600 -0.003 0.000 1.036 247 E CA -0.792 55.609 56.400 0.003 0.000 0.864 247 E CB 0.367 30.050 29.700 -0.028 0.000 1.035 247 E HN 0.352 nan 8.360 nan 0.000 0.408 248 R N 3.165 123.669 120.500 0.007 0.000 2.404 248 R HA 0.090 4.430 4.340 0.000 0.000 0.315 248 R C 0.349 176.639 176.300 -0.016 0.000 1.032 248 R CA 0.469 56.571 56.100 0.004 0.000 0.992 248 R CB 0.275 30.580 30.300 0.008 0.000 0.959 248 R HN 0.668 nan 8.270 nan 0.000 0.428 249 A N 3.779 126.585 122.820 -0.023 0.000 2.014 249 A HA 0.203 4.523 4.320 0.000 0.000 0.218 249 A C 0.933 178.497 177.584 -0.035 0.000 1.163 249 A CA 1.287 53.301 52.037 -0.039 0.000 0.652 249 A CB 0.019 18.991 19.000 -0.047 0.000 0.808 249 A HN 0.904 nan 8.150 nan 0.000 0.449 250 G N -3.371 105.415 108.800 -0.024 0.000 2.341 250 G HA2 0.494 4.454 3.960 0.000 0.000 0.293 250 G HA3 0.494 4.454 3.960 0.000 0.000 0.293 250 G C -0.258 174.633 174.900 -0.015 0.000 1.298 250 G CA -0.217 44.869 45.100 -0.023 0.000 0.868 250 G HN 0.925 nan 8.290 nan 0.000 0.540 251 G N -1.121 107.670 108.800 -0.016 0.000 2.412 251 G HA2 0.657 4.617 3.960 0.000 0.000 0.318 251 G HA3 0.657 4.617 3.960 0.000 0.000 0.318 251 G C -0.276 174.616 174.900 -0.013 0.000 1.146 251 G CA -0.502 44.592 45.100 -0.010 0.000 0.882 251 G HN 1.102 nan 8.290 nan 0.000 0.501 252 L N 1.280 122.499 121.223 -0.007 0.000 2.490 252 L HA 0.226 4.566 4.340 0.000 0.000 0.274 252 L C 0.580 177.442 176.870 -0.013 0.000 1.201 252 L CA -0.030 54.805 54.840 -0.009 0.000 0.869 252 L CB 0.300 42.360 42.059 0.002 0.000 1.123 252 L HN 0.364 nan 8.230 nan 0.000 0.484 253 L N 7.476 128.686 121.223 -0.021 0.000 2.467 253 L HA 0.088 4.429 4.340 0.000 0.000 0.270 253 L C -1.252 175.611 176.870 -0.013 0.000 1.205 253 L CA -1.219 53.608 54.840 -0.022 0.000 0.828 253 L CB -0.005 42.035 42.059 -0.032 0.000 1.101 253 L HN 0.597 nan 8.230 nan 0.000 0.479 254 P HA -0.217 nan 4.420 nan 0.000 0.213 254 P C 0.956 178.254 177.300 -0.004 0.000 1.170 254 P CA 1.195 64.291 63.100 -0.006 0.000 0.902 254 P CB 0.031 31.727 31.700 -0.006 0.000 0.789 255 E N -1.190 119.007 120.200 -0.005 0.000 2.516 255 E HA -0.063 4.288 4.350 0.000 0.000 0.199 255 E C 1.353 177.953 176.600 -0.000 0.000 1.069 255 E CA 0.798 57.197 56.400 -0.002 0.000 0.876 255 E CB -0.628 29.072 29.700 -0.002 0.000 0.843 255 E HN 0.231 nan 8.360 nan 0.000 0.530 256 M N 0.548 120.146 119.600 -0.004 0.000 2.556 256 M HA 0.224 4.704 4.480 0.000 0.000 0.264 256 M C 2.251 178.555 176.300 0.007 0.000 1.163 256 M CA 1.042 56.341 55.300 -0.002 0.000 1.186 256 M CB -0.861 31.731 32.600 -0.013 0.000 1.321 256 M HN 0.216 nan 8.290 nan 0.000 0.485 257 A N 0.138 122.961 122.820 0.005 0.000 1.858 257 A HA -0.199 4.121 4.320 0.000 0.000 0.216 257 A C 2.125 179.715 177.584 0.010 0.000 1.190 257 A CA 2.047 54.089 52.037 0.009 0.000 0.617 257 A CB -0.834 18.170 19.000 0.007 0.000 0.827 257 A HN 0.549 nan 8.150 nan 0.000 0.443 258 E N -0.547 119.657 120.200 0.008 0.000 2.110 258 E HA -0.202 4.148 4.350 0.000 0.000 0.193 258 E C 1.994 178.600 176.600 0.010 0.000 0.988 258 E CA 1.343 57.748 56.400 0.008 0.000 0.804 258 E CB -0.078 29.626 29.700 0.006 0.000 0.745 258 E HN 0.598 nan 8.360 nan 0.000 0.458 259 K N -0.445 119.962 120.400 0.012 0.000 2.439 259 K HA -0.043 4.277 4.320 0.000 0.000 0.197 259 K C 1.504 178.115 176.600 0.019 0.000 1.041 259 K CA 0.696 56.993 56.287 0.017 0.000 0.970 259 K CB 0.199 32.712 32.500 0.021 0.000 0.773 259 K HN 0.163 nan 8.250 nan 0.000 0.479 260 M N -1.355 118.255 119.600 0.017 0.000 2.331 260 M HA 0.172 4.652 4.480 0.000 0.000 0.266 260 M C 0.510 176.816 176.300 0.010 0.000 1.055 260 M CA 0.422 55.733 55.300 0.018 0.000 1.048 260 M CB 1.508 34.124 32.600 0.026 0.000 1.460 260 M HN 0.246 nan 8.290 nan 0.000 0.519 261 G N 2.408 111.213 108.800 0.008 0.000 2.248 261 G HA2 -0.206 3.754 3.960 0.000 0.000 0.263 261 G HA3 -0.206 3.754 3.960 0.000 0.000 0.263 261 G C -0.519 174.387 174.900 0.009 0.000 1.082 261 G CA -0.078 45.025 45.100 0.005 0.000 0.863 261 G HN 0.386 nan 8.290 nan 0.000 0.495 262 L N -1.039 120.192 121.223 0.013 0.000 2.359 262 L HA 0.507 4.847 4.340 0.000 0.000 0.256 262 L C -0.047 176.833 176.870 0.016 0.000 1.026 262 L CA -1.473 53.378 54.840 0.018 0.000 0.828 262 L CB 1.508 43.581 42.059 0.024 0.000 1.406 262 L HN -0.012 nan 8.230 nan 0.000 0.413 263 N N 1.440 120.152 118.700 0.019 0.000 2.492 263 N HA 0.214 4.954 4.740 0.000 0.000 0.262 263 N C -2.427 173.090 175.510 0.012 0.000 1.202 263 N CA -1.027 52.032 53.050 0.015 0.000 0.926 263 N CB 0.627 39.124 38.487 0.016 0.000 1.078 263 N HN 0.235 nan 8.380 nan 0.000 0.454 264 P HA 0.153 nan 4.420 nan 0.000 0.272 264 P C 0.772 178.074 177.300 0.003 0.000 1.230 264 P CA 0.173 63.275 63.100 0.004 0.000 0.788 264 P CB 0.565 32.266 31.700 0.001 0.000 0.949 265 G N 0.872 109.672 108.800 0.001 0.000 2.179 265 G HA2 -0.262 3.698 3.960 0.000 0.000 0.260 265 G HA3 -0.262 3.698 3.960 0.000 0.000 0.260 265 G C 0.362 175.264 174.900 0.004 0.000 0.977 265 G CA 0.303 45.403 45.100 -0.000 0.000 0.641 265 G HN 0.679 nan 8.290 nan 0.000 0.533 266 I N -0.524 120.052 120.570 0.009 0.000 2.993 266 I HA 0.550 4.720 4.170 0.000 0.000 0.286 266 I C 0.946 177.073 176.117 0.017 0.000 1.215 266 I CA -0.344 60.966 61.300 0.016 0.000 1.393 266 I CB 0.521 38.536 38.000 0.025 0.000 1.371 266 I HN 0.495 nan 8.210 nan 0.000 0.602 267 A N 5.408 128.242 122.820 0.022 0.000 2.492 267 A HA 0.454 4.774 4.320 0.000 0.000 0.254 267 A C -0.095 177.509 177.584 0.033 0.000 1.091 267 A CA -0.264 51.788 52.037 0.025 0.000 0.768 267 A CB -0.043 18.977 19.000 0.033 0.000 1.028 267 A HN 0.585 nan 8.150 nan 0.000 0.498 268 V N 3.546 123.474 119.914 0.023 0.000 2.304 268 V HA 0.488 4.608 4.120 0.000 0.000 0.278 268 V C 0.797 176.903 176.094 0.019 0.000 1.018 268 V CA -0.257 62.057 62.300 0.024 0.000 0.814 268 V CB 0.614 32.440 31.823 0.006 0.000 1.021 268 V HN 1.151 nan 8.190 nan 0.000 0.440 269 A N 4.577 127.421 122.820 0.040 0.000 2.406 269 A HA 0.585 4.905 4.320 0.000 0.000 0.243 269 A C 0.504 178.081 177.584 -0.012 0.000 1.082 269 A CA -0.136 51.918 52.037 0.028 0.000 0.786 269 A CB 0.568 19.616 19.000 0.079 0.000 1.029 269 A HN 1.404 nan 8.150 nan 0.000 0.495 270 V N 0.523 120.403 119.914 -0.056 0.000 2.872 270 V HA 0.506 4.626 4.120 0.000 0.000 0.307 270 V C 0.981 177.016 176.094 -0.099 0.000 1.072 270 V CA -0.488 61.758 62.300 -0.090 0.000 1.148 270 V CB -0.488 31.259 31.823 -0.128 0.000 0.954 270 V HN 1.391 nan 8.190 nan 0.000 0.490 271 G N 3.333 112.087 108.800 -0.077 0.000 2.474 271 G HA2 0.174 4.134 3.960 0.000 0.000 0.233 271 G HA3 0.174 4.134 3.960 0.000 0.000 0.233 271 G C -0.094 174.762 174.900 -0.074 0.000 1.278 271 G CA -0.356 44.718 45.100 -0.042 0.000 0.861 271 G HN 0.932 nan 8.290 nan 0.000 0.567 272 N N -0.792 117.905 118.700 -0.006 0.000 2.531 272 N HA 0.528 5.269 4.740 0.000 0.000 0.290 272 N C -0.892 174.665 175.510 0.078 0.000 1.257 272 N CA -0.544 52.498 53.050 -0.013 0.000 0.863 272 N CB 2.202 40.702 38.487 0.022 0.000 1.320 272 N HN 0.221 nan 8.380 nan 0.000 0.538 273 V N 1.330 121.298 119.914 0.091 0.000 2.459 273 V HA 0.066 4.186 4.120 0.000 0.000 0.295 273 V C 0.684 176.876 176.094 0.164 0.000 1.029 273 V CA -0.650 61.737 62.300 0.146 0.000 0.874 273 V CB 1.525 33.436 31.823 0.147 0.000 0.985 273 V HN 0.763 nan 8.190 nan 0.000 0.438 274 D N 4.701 125.171 120.400 0.115 0.000 2.154 274 D HA -0.288 4.352 4.640 0.000 0.000 0.190 274 D C 1.839 178.151 176.300 0.020 0.000 1.003 274 D CA 2.096 56.130 54.000 0.057 0.000 0.849 274 D CB -0.234 40.569 40.800 0.005 0.000 0.942 274 D HN 0.577 nan 8.370 nan 0.000 0.446 275 A N 0.544 123.345 122.820 -0.031 0.000 1.835 275 A HA -0.229 4.091 4.320 0.000 0.000 0.215 275 A C 2.255 179.734 177.584 -0.176 0.000 1.199 275 A CA 1.833 53.771 52.037 -0.165 0.000 0.615 275 A CB -1.137 17.667 19.000 -0.327 0.000 0.838 275 A HN 0.463 nan 8.150 nan 0.000 0.444 276 H N -0.306 118.736 119.070 -0.048 0.000 2.319 276 H HA -0.148 4.408 4.556 0.000 0.000 0.297 276 H C 2.431 177.801 175.328 0.070 0.000 1.097 276 H CA 1.576 57.617 56.048 -0.012 0.000 1.285 276 H CB -0.575 29.169 29.762 -0.029 0.000 1.368 276 H HN 0.537 nan 8.280 nan 0.000 0.495 277 A N 1.296 124.250 122.820 0.224 0.000 2.131 277 A HA -0.036 4.284 4.320 0.000 0.000 0.220 277 A C 2.637 180.296 177.584 0.125 0.000 1.158 277 A CA 1.211 53.397 52.037 0.248 0.000 0.665 277 A CB -0.596 18.542 19.000 0.230 0.000 0.795 277 A HN 0.477 nan 8.150 nan 0.000 0.460 278 A N -0.537 122.314 122.820 0.052 0.000 1.968 278 A HA 0.095 4.415 4.320 0.000 0.000 0.217 278 A C 2.139 179.706 177.584 -0.029 0.000 1.169 278 A CA 1.405 53.441 52.037 -0.002 0.000 0.638 278 A CB -0.698 18.282 19.000 -0.033 0.000 0.812 278 A HN 0.337 nan 8.150 nan 0.000 0.446 279 V N 1.361 121.263 119.914 -0.020 0.000 2.231 279 V HA -0.199 3.921 4.120 0.000 0.000 0.248 279 V C 0.045 176.073 176.094 -0.110 0.000 1.054 279 V CA 2.619 64.881 62.300 -0.063 0.000 1.015 279 V CB -1.636 30.173 31.823 -0.023 0.000 0.638 279 V HN 0.483 nan 8.190 nan 0.000 0.444 280 P HA -0.113 nan 4.420 nan 0.000 0.221 280 P C 1.506 178.705 177.300 -0.168 0.000 1.150 280 P CA 1.988 64.985 63.100 -0.173 0.000 0.800 280 P CB -0.052 31.478 31.700 -0.283 0.000 0.787 281 A N 0.047 122.795 122.820 -0.119 0.000 2.019 281 A HA -0.074 4.246 4.320 0.000 0.000 0.219 281 A C 2.190 179.723 177.584 -0.085 0.000 1.164 281 A CA 1.286 53.269 52.037 -0.090 0.000 0.644 281 A CB -1.423 17.549 19.000 -0.047 0.000 0.805 281 A HN 0.185 nan 8.150 nan 0.000 0.449 282 V N -0.784 119.066 119.914 -0.107 0.000 3.596 282 V HA 0.387 4.507 4.120 0.000 0.000 0.289 282 V C 1.387 177.369 176.094 -0.187 0.000 1.336 282 V CA 1.137 63.377 62.300 -0.101 0.000 1.137 282 V CB -0.648 31.131 31.823 -0.073 0.000 0.966 282 V HN 1.172 nan 8.190 nan 0.000 0.428 283 G N 0.192 108.875 108.800 -0.195 0.000 2.159 283 G HA2 -0.209 3.751 3.960 0.000 0.000 0.256 283 G HA3 -0.209 3.751 3.960 0.000 0.000 0.256 283 G C 0.155 174.884 174.900 -0.285 0.000 0.977 283 G CA 0.233 45.212 45.100 -0.201 0.000 0.652 283 G HN 0.603 nan 8.290 nan 0.000 0.531 284 V N 0.527 120.215 119.914 -0.377 0.000 2.432 284 V HA 0.711 4.831 4.120 0.000 0.000 0.275 284 V C 0.989 176.959 176.094 -0.207 0.000 1.043 284 V CA 1.008 63.081 62.300 -0.378 0.000 0.925 284 V CB 1.508 33.045 31.823 -0.477 0.000 0.985 284 V HN 0.398 nan 8.190 nan 0.000 0.466 285 T N 2.414 116.876 114.554 -0.153 0.000 3.407 285 T HA 0.216 4.566 4.350 0.000 0.000 0.308 285 T C 0.133 174.790 174.700 -0.071 0.000 0.919 285 T CA 0.589 62.647 62.100 -0.070 0.000 0.960 285 T CB -0.170 68.675 68.868 -0.038 0.000 1.193 285 T HN 0.924 nan 8.240 nan 0.000 0.568 286 T N -0.612 113.825 114.554 -0.195 0.000 2.816 286 T HA 0.752 5.102 4.350 0.000 0.000 0.299 286 T C -3.236 171.252 174.700 -0.354 0.000 1.230 286 T CA -1.667 60.230 62.100 -0.339 0.000 1.007 286 T CB 1.480 70.284 68.868 -0.107 0.000 1.289 286 T HN -0.212 nan 8.240 nan 0.000 0.508 287 P HA 0.466 nan 4.420 nan 0.000 0.274 287 P C 1.136 178.389 177.300 -0.078 0.000 1.260 287 P CA 1.109 64.076 63.100 -0.222 0.000 0.793 287 P CB -0.024 31.573 31.700 -0.171 0.000 1.048 288 G N -0.854 107.903 108.800 -0.073 0.000 2.179 288 G HA2 -0.247 3.713 3.960 0.000 0.000 0.260 288 G HA3 -0.247 3.713 3.960 0.000 0.000 0.260 288 G C -0.244 174.671 174.900 0.025 0.000 0.977 288 G CA 0.079 45.162 45.100 -0.029 0.000 0.641 288 G HN 0.553 nan 8.290 nan 0.000 0.533 289 K N 0.007 120.423 120.400 0.026 0.000 2.483 289 K HA 0.647 4.967 4.320 0.000 0.000 0.256 289 K C -0.632 176.016 176.600 0.080 0.000 0.961 289 K CA -0.871 55.500 56.287 0.140 0.000 0.873 289 K CB 2.484 35.109 32.500 0.209 0.000 1.107 289 K HN 0.148 nan 8.250 nan 0.000 0.432 290 L N 3.446 124.733 121.223 0.106 0.000 2.305 290 L HA 0.304 4.644 4.340 0.000 0.000 0.281 290 L C -0.883 176.074 176.870 0.144 0.000 1.085 290 L CA -0.459 54.417 54.840 0.060 0.000 0.813 290 L CB 1.177 43.269 42.059 0.056 0.000 1.157 290 L HN 0.347 nan 8.230 nan 0.000 0.436 291 V N 6.674 126.629 119.914 0.069 0.000 2.398 291 V HA 0.425 4.545 4.120 0.000 0.000 0.286 291 V C 0.074 176.170 176.094 0.003 0.000 1.026 291 V CA -0.398 61.940 62.300 0.062 0.000 0.868 291 V CB 1.466 33.279 31.823 -0.018 0.000 0.982 291 V HN 0.759 nan 8.190 nan 0.000 0.443 292 M N 4.543 124.134 119.600 -0.015 0.000 2.078 292 M HA 0.557 5.037 4.480 0.000 0.000 0.320 292 M C -0.014 176.206 176.300 -0.134 0.000 0.969 292 M CA -0.427 54.787 55.300 -0.143 0.000 0.929 292 M CB 1.767 34.284 32.600 -0.138 0.000 1.504 292 M HN 0.642 nan 8.290 nan 0.000 0.419 293 A N 5.845 128.571 122.820 -0.156 0.000 2.527 293 A HA 0.582 4.902 4.320 0.000 0.000 0.313 293 A C -0.105 177.400 177.584 -0.132 0.000 1.410 293 A CA -0.408 51.556 52.037 -0.122 0.000 1.060 293 A CB -0.278 18.648 19.000 -0.123 0.000 1.137 293 A HN 0.905 nan 8.150 nan 0.000 0.542 294 M N 3.000 122.525 119.600 -0.125 0.000 2.084 294 M HA 0.504 4.984 4.480 0.000 0.000 0.351 294 M C 0.925 177.178 176.300 -0.078 0.000 1.240 294 M CA 0.274 55.501 55.300 -0.122 0.000 1.083 294 M CB 1.300 33.793 32.600 -0.179 0.000 1.593 294 M HN 0.718 nan 8.290 nan 0.000 0.463 295 G N 0.287 109.055 108.800 -0.053 0.000 3.255 295 G HA2 0.072 4.032 3.960 0.000 0.000 0.161 295 G HA3 0.072 4.032 3.960 0.000 0.000 0.161 295 G C 0.377 175.271 174.900 -0.011 0.000 1.173 295 G CA 0.147 45.233 45.100 -0.024 0.000 1.106 295 G HN 0.441 nan 8.290 nan 0.000 0.650 296 T N 0.149 114.709 114.554 0.009 0.000 2.881 296 T HA 0.126 4.476 4.350 0.000 0.000 0.270 296 T C 1.173 175.877 174.700 0.007 0.000 1.068 296 T CA 2.328 64.442 62.100 0.024 0.000 1.131 296 T CB -0.555 68.358 68.868 0.075 0.000 0.871 296 T HN 1.115 nan 8.240 nan 0.000 0.479 297 S N -1.233 114.473 115.700 0.011 0.000 2.819 297 S HA 0.720 5.190 4.470 0.000 0.000 0.299 297 S C -1.284 173.319 174.600 0.004 0.000 1.192 297 S CA -1.107 57.109 58.200 0.027 0.000 0.847 297 S CB 1.472 64.714 63.200 0.070 0.000 1.224 297 S HN 0.224 nan 8.310 nan 0.000 0.537 298 I N 0.448 121.035 120.570 0.028 0.000 2.569 298 I HA 0.455 4.625 4.170 0.000 0.000 0.290 298 I C -1.067 175.015 176.117 -0.060 0.000 1.088 298 I CA -0.685 60.581 61.300 -0.057 0.000 1.047 298 I CB 2.015 39.967 38.000 -0.079 0.000 1.237 298 I HN 0.830 nan 8.210 nan 0.000 0.421 299 C N 6.022 125.235 119.300 -0.145 0.000 2.281 299 C HA 0.533 4.993 4.460 0.000 0.000 0.325 299 C C -0.273 174.613 174.990 -0.174 0.000 1.282 299 C CA -0.330 58.634 59.018 -0.090 0.000 1.640 299 C CB -0.574 27.082 27.740 -0.140 0.000 2.288 299 C HN 0.715 nan 8.230 nan 0.000 0.507 300 H N 5.137 124.246 119.070 0.066 0.000 2.519 300 H HA 0.575 5.131 4.556 0.000 0.000 0.316 300 H C -0.145 175.207 175.328 0.040 0.000 1.065 300 H CA 0.160 56.260 56.048 0.087 0.000 1.264 300 H CB 0.933 30.817 29.762 0.204 0.000 1.413 300 H HN 0.626 nan 8.280 nan 0.000 0.465 301 M N 3.681 123.311 119.600 0.051 0.000 2.393 301 M HA 0.401 4.881 4.480 0.000 0.000 0.316 301 M C -1.439 174.825 176.300 -0.059 0.000 1.087 301 M CA -0.884 54.412 55.300 -0.007 0.000 0.937 301 M CB 2.313 34.870 32.600 -0.072 0.000 1.668 301 M HN 0.348 nan 8.290 nan 0.000 0.438 302 L N 3.449 124.626 121.223 -0.076 0.000 2.466 302 L HA 0.719 5.059 4.340 0.000 0.000 0.258 302 L C -1.988 174.899 176.870 0.028 0.000 0.973 302 L CA -0.375 54.375 54.840 -0.151 0.000 0.826 302 L CB 2.280 44.022 42.059 -0.530 0.000 1.372 302 L HN 0.701 nan 8.230 nan 0.000 0.409 303 L N 3.024 124.227 121.223 -0.033 0.000 2.331 303 L HA 0.993 5.333 4.340 0.000 0.000 0.275 303 L C 0.257 177.134 176.870 0.012 0.000 1.022 303 L CA -0.478 54.357 54.840 -0.008 0.000 0.812 303 L CB 1.799 43.716 42.059 -0.237 0.000 1.257 303 L HN 0.788 nan 8.230 nan 0.000 0.435 304 G N 0.716 109.612 108.800 0.160 0.000 2.677 304 G HA2 0.406 4.366 3.960 0.000 0.000 0.291 304 G HA3 0.406 4.366 3.960 0.000 0.000 0.291 304 G C -0.465 174.605 174.900 0.283 0.000 1.435 304 G CA -0.288 44.937 45.100 0.209 0.000 0.826 304 G HN 0.648 nan 8.290 nan 0.000 0.491 305 E N -0.022 120.326 120.200 0.247 0.000 2.127 305 E HA 0.220 4.570 4.350 0.000 0.000 0.191 305 E C 1.554 178.245 176.600 0.150 0.000 0.964 305 E CA 1.029 57.568 56.400 0.232 0.000 0.832 305 E CB 0.163 29.982 29.700 0.197 0.000 0.790 305 E HN 0.551 nan 8.360 nan 0.000 0.465 306 K N 2.188 122.675 120.400 0.146 0.000 2.253 306 K HA 0.176 4.496 4.320 0.000 0.000 0.277 306 K C -0.553 176.148 176.600 0.168 0.000 1.053 306 K CA -0.371 55.987 56.287 0.119 0.000 0.892 306 K CB 0.660 nan 32.500 nan 0.000 1.102 306 K HN 0.088 nan 8.250 nan 0.000 0.469 307 E N 2.444 122.719 120.200 0.125 0.000 2.585 307 E HA -0.042 4.308 4.350 0.000 0.000 0.252 307 E C -0.624 176.092 176.600 0.193 0.000 0.981 307 E CA 0.322 56.808 56.400 0.143 0.000 0.943 307 E CB 0.442 30.177 29.700 0.058 0.000 0.923 307 E HN 0.505 nan 8.360 nan 0.000 0.486 308 Q N 3.027 123.027 119.800 0.332 0.000 2.353 308 Q HA 0.225 4.565 4.340 0.000 0.000 0.268 308 Q C -1.072 175.070 176.000 0.236 0.000 1.045 308 Q CA -0.574 55.364 55.803 0.225 0.000 0.811 308 Q CB 1.912 30.748 28.738 0.162 0.000 1.305 308 Q HN 0.573 nan 8.270 nan 0.000 0.447 309 E N 1.109 121.386 120.200 0.128 0.000 2.324 309 E HA 0.291 4.641 4.350 0.000 0.000 0.271 309 E C -0.653 175.995 176.600 0.081 0.000 1.028 309 E CA -0.150 56.311 56.400 0.102 0.000 0.890 309 E CB 0.997 30.728 29.700 0.051 0.000 1.004 309 E HN 0.126 nan 8.360 nan 0.000 0.431 310 V N 3.428 123.391 119.914 0.082 0.000 2.531 310 V HA 0.090 4.210 4.120 0.000 0.000 0.301 310 V C 0.080 176.149 176.094 -0.041 0.000 1.034 310 V CA -0.852 61.435 62.300 -0.022 0.000 0.865 310 V CB 1.638 33.403 31.823 -0.096 0.000 0.995 310 V HN 0.701 nan 8.190 nan 0.000 0.424 311 E N 3.317 123.478 120.200 -0.065 0.000 2.465 311 E HA 0.247 4.597 4.350 0.000 0.000 0.260 311 E C 1.243 177.812 176.600 -0.051 0.000 0.980 311 E CA 0.990 57.367 56.400 -0.038 0.000 0.927 311 E CB 0.470 30.153 29.700 -0.028 0.000 0.934 311 E HN 1.161 nan 8.360 nan 0.000 0.459 312 G N 4.329 113.131 108.800 0.004 0.000 2.187 312 G HA2 -0.323 3.637 3.960 0.000 0.000 0.261 312 G HA3 -0.323 3.637 3.960 0.000 0.000 0.261 312 G C 0.353 175.289 174.900 0.060 0.000 1.000 312 G CA 0.773 45.890 45.100 0.028 0.000 0.718 312 G HN 0.637 nan 8.290 nan 0.000 0.519 313 M N -1.284 118.363 119.600 0.079 0.000 2.242 313 M HA 0.556 5.036 4.480 0.000 0.000 0.344 313 M C 1.614 178.094 176.300 0.300 0.000 1.140 313 M CA -0.222 55.186 55.300 0.180 0.000 1.160 313 M CB 0.894 33.645 32.600 0.251 0.000 1.491 313 M HN -0.002 nan 8.290 nan 0.000 0.459 314 C N 1.762 121.293 119.300 0.384 0.000 2.440 314 C HA 0.321 4.781 4.460 0.000 0.000 0.278 314 C C 1.321 176.664 174.990 0.589 0.000 1.295 314 C CA 0.895 60.234 59.018 0.534 0.000 1.738 314 C CB -1.156 26.895 27.740 0.518 0.000 1.987 314 C HN 1.034 nan 8.230 nan 0.000 0.492 315 G N -1.897 107.156 108.800 0.422 0.000 2.338 315 G HA2 0.431 4.391 3.960 0.000 0.000 0.295 315 G HA3 0.431 4.391 3.960 0.000 0.000 0.295 315 G C -2.050 172.948 174.900 0.163 0.000 1.461 315 G CA 0.141 45.335 45.100 0.156 0.000 0.817 315 G HN 0.311 nan 8.290 nan 0.000 0.556 316 V N 0.004 119.806 119.914 -0.187 0.000 2.668 316 V HA 0.818 4.938 4.120 0.000 0.000 0.304 316 V C -1.070 174.773 176.094 -0.419 0.000 1.071 316 V CA -0.286 61.843 62.300 -0.285 0.000 0.894 316 V CB 1.449 33.007 31.823 -0.442 0.000 1.008 316 V HN 2.068 nan 8.190 nan 0.000 0.425 317 V N 5.012 124.667 119.914 -0.431 0.000 2.733 317 V HA 0.627 4.747 4.120 0.000 0.000 0.306 317 V C -0.437 175.493 176.094 -0.274 0.000 1.084 317 V CA -0.451 61.593 62.300 -0.427 0.000 0.905 317 V CB 1.929 33.413 31.823 -0.565 0.000 1.010 317 V HN 1.080 nan 8.190 nan 0.000 0.424 318 E N 4.365 124.391 120.200 -0.290 0.000 2.417 318 E HA 0.159 4.509 4.350 0.000 0.000 0.261 318 E C 0.005 176.574 176.600 -0.052 0.000 1.000 318 E CA 0.861 57.158 56.400 -0.172 0.000 0.919 318 E CB 0.334 29.891 29.700 -0.239 0.000 0.955 318 E HN 0.878 nan 8.360 nan 0.000 0.455 319 D N 2.212 122.618 120.400 0.010 0.000 3.079 319 D HA -0.179 4.461 4.640 0.000 0.000 0.214 319 D C 0.878 177.216 176.300 0.062 0.000 1.145 319 D CA 1.043 55.075 54.000 0.053 0.000 0.958 319 D CB -1.444 39.384 40.800 0.046 0.000 1.117 319 D HN 0.693 nan 8.370 nan 0.000 0.416 320 G N -0.443 108.393 108.800 0.060 0.000 2.484 320 G HA2 0.128 4.088 3.960 0.000 0.000 0.218 320 G HA3 0.128 4.088 3.960 0.000 0.000 0.218 320 G C 1.608 176.660 174.900 0.254 0.000 1.130 320 G CA 0.922 46.092 45.100 0.118 0.000 0.784 320 G HN 0.479 nan 8.290 nan 0.000 0.543 321 I N -1.092 119.623 120.570 0.241 0.000 3.814 321 I HA 0.316 4.486 4.170 0.000 0.000 0.264 321 I C -0.447 175.844 176.117 0.290 0.000 1.145 321 I CA -0.051 61.412 61.300 0.273 0.000 1.375 321 I CB 0.712 38.876 38.000 0.273 0.000 1.638 321 I HN -0.173 nan 8.210 nan 0.000 0.432 322 I N 2.277 123.004 120.570 0.261 0.000 2.466 322 I HA 0.381 4.551 4.170 0.000 0.000 0.289 322 I C -2.560 173.702 176.117 0.241 0.000 1.026 322 I CA -2.540 58.931 61.300 0.285 0.000 1.078 322 I CB 1.109 39.275 38.000 0.276 0.000 1.249 322 I HN -0.247 nan 8.210 nan 0.000 0.429 323 P HA 0.190 nan 4.420 nan 0.000 0.264 323 P C 0.838 178.127 177.300 -0.018 0.000 1.183 323 P CA 0.792 63.942 63.100 0.083 0.000 0.763 323 P CB 0.602 32.351 31.700 0.081 0.000 0.807 324 G N 0.523 109.265 108.800 -0.098 0.000 2.175 324 G HA2 -0.228 3.732 3.960 0.000 0.000 0.244 324 G HA3 -0.228 3.732 3.960 0.000 0.000 0.244 324 G C -0.356 174.265 174.900 -0.465 0.000 0.982 324 G CA -0.341 44.582 45.100 -0.296 0.000 0.641 324 G HN 0.496 nan 8.290 nan 0.000 0.527 325 Y N -1.210 119.098 120.300 0.014 0.000 2.609 325 Y HA 0.677 5.227 4.550 0.000 0.000 0.342 325 Y C 0.149 176.038 175.900 -0.017 0.000 1.058 325 Y CA -1.544 56.565 58.100 0.014 0.000 1.055 325 Y CB 1.345 39.828 38.460 0.039 0.000 1.292 325 Y HN -0.032 nan 8.280 nan 0.000 0.476 326 L N 1.991 123.319 121.223 0.174 0.000 2.290 326 L HA 0.434 4.774 4.340 0.000 0.000 0.284 326 L C 0.363 177.211 176.870 -0.038 0.000 1.078 326 L CA 0.091 54.902 54.840 -0.048 0.000 0.815 326 L CB 0.508 42.471 42.059 -0.159 0.000 1.162 326 L HN 0.836 nan 8.230 nan 0.000 0.435 327 G N 3.864 112.632 108.800 -0.054 0.000 2.335 327 G HA2 0.460 4.420 3.960 0.000 0.000 0.316 327 G HA3 0.460 4.420 3.960 0.000 0.000 0.316 327 G C -1.208 173.744 174.900 0.087 0.000 1.129 327 G CA -0.213 44.955 45.100 0.112 0.000 0.899 327 G HN 0.429 nan 8.290 nan 0.000 0.448 328 Y N 0.518 120.923 120.300 0.175 0.000 2.387 328 Y HA 0.523 5.073 4.550 0.000 0.000 0.336 328 Y C 0.547 176.590 175.900 0.238 0.000 1.067 328 Y CA -0.674 57.564 58.100 0.230 0.000 1.114 328 Y CB 2.323 40.874 38.460 0.152 0.000 1.208 328 Y HN 0.504 nan 8.280 nan 0.000 0.458 329 E N 1.842 122.349 120.200 0.512 0.000 2.256 329 E HA 0.793 5.143 4.350 0.000 0.000 0.268 329 E C -1.696 175.177 176.600 0.455 0.000 0.877 329 E CA -0.756 55.859 56.400 0.358 0.000 0.757 329 E CB 1.492 31.294 29.700 0.170 0.000 1.183 329 E HN 0.771 nan 8.360 nan 0.000 0.418 330 A N 2.528 125.616 122.820 0.448 0.000 2.527 330 A HA 0.954 5.274 4.320 0.000 0.000 0.293 330 A C -0.628 177.184 177.584 0.380 0.000 1.117 330 A CA -0.173 52.107 52.037 0.404 0.000 0.723 330 A CB 2.026 21.278 19.000 0.420 0.000 1.313 330 A HN 0.628 nan 8.150 nan 0.000 0.411 331 G N -0.844 108.154 108.800 0.329 0.000 2.692 331 G HA2 0.564 4.524 3.960 0.000 0.000 0.291 331 G HA3 0.564 4.524 3.960 0.000 0.000 0.291 331 G C -1.744 173.334 174.900 0.296 0.000 1.423 331 G CA -0.381 44.924 45.100 0.342 0.000 0.843 331 G HN 0.717 nan 8.290 nan 0.000 0.486 332 Q N 0.157 120.133 119.800 0.292 0.000 2.327 332 Q HA 0.410 4.750 4.340 0.000 0.000 0.270 332 Q C 1.003 177.115 176.000 0.187 0.000 1.022 332 Q CA -0.608 55.347 55.803 0.252 0.000 0.773 332 Q CB 1.651 30.576 28.738 0.311 0.000 1.251 332 Q HN 0.561 nan 8.270 nan 0.000 0.457 333 S N 1.759 117.560 115.700 0.167 0.000 2.369 333 S HA -0.181 4.289 4.470 0.000 0.000 0.225 333 S C 0.527 175.205 174.600 0.130 0.000 1.043 333 S CA 1.381 59.668 58.200 0.145 0.000 1.074 333 S CB -0.036 63.240 63.200 0.126 0.000 0.962 333 S HN 0.685 nan 8.310 nan 0.000 0.433 334 A N -0.366 122.526 122.820 0.120 0.000 2.408 334 A HA 0.739 5.059 4.320 0.000 0.000 0.295 334 A C -0.024 177.526 177.584 -0.056 0.000 1.040 334 A CA -0.348 51.716 52.037 0.045 0.000 0.707 334 A CB 1.860 20.899 19.000 0.065 0.000 1.235 334 A HN 0.288 nan 8.150 nan 0.000 0.418 335 V N 2.604 122.405 119.914 -0.187 0.000 3.658 335 V HA 0.358 4.478 4.120 0.000 0.000 0.197 335 V C 1.690 177.200 176.094 -0.974 0.000 1.295 335 V CA 1.838 63.879 62.300 -0.431 0.000 1.298 335 V CB -0.154 31.591 31.823 -0.130 0.000 1.347 335 V HN 1.185 nan 8.190 nan 0.000 0.548 336 G N -0.143 108.364 108.800 -0.490 0.000 2.432 336 G HA2 -0.209 3.751 3.960 0.000 0.000 0.219 336 G HA3 -0.209 3.751 3.960 0.000 0.000 0.219 336 G C 1.124 175.894 174.900 -0.217 0.000 1.135 336 G CA 1.181 46.095 45.100 -0.310 0.000 0.767 336 G HN 0.580 nan 8.290 nan 0.000 0.550 337 D N 0.639 120.950 120.400 -0.149 0.000 2.178 337 D HA -0.085 4.555 4.640 0.000 0.000 0.201 337 D C 2.575 178.882 176.300 0.012 0.000 0.980 337 D CA 0.401 54.404 54.000 0.006 0.000 0.842 337 D CB 0.015 40.853 40.800 0.064 0.000 0.948 337 D HN 0.242 nan 8.370 nan 0.000 0.472 338 I N 0.694 121.112 120.570 -0.253 0.000 2.202 338 I HA -0.221 3.949 4.170 0.000 0.000 0.242 338 I C 2.265 178.448 176.117 0.109 0.000 1.091 338 I CA 0.890 62.013 61.300 -0.294 0.000 1.368 338 I CB -1.260 36.350 38.000 -0.650 0.000 1.058 338 I HN -0.076 nan 8.210 nan 0.000 0.410 339 F N 1.787 121.830 119.950 0.156 0.000 2.126 339 F HA -0.128 4.399 4.527 0.000 0.000 0.299 339 F C 2.775 178.817 175.800 0.404 0.000 1.096 339 F CA 0.885 59.074 58.000 0.316 0.000 1.255 339 F CB -1.796 37.406 39.000 0.336 0.000 0.997 339 F HN 0.042 nan 8.300 nan 0.000 0.479 340 A N -0.547 122.558 122.820 0.476 0.000 1.898 340 A HA -0.214 4.106 4.320 0.000 0.000 0.216 340 A C 2.102 179.856 177.584 0.282 0.000 1.181 340 A CA 1.263 53.524 52.037 0.373 0.000 0.620 340 A CB -1.681 17.481 19.000 0.271 0.000 0.819 340 A HN 0.592 nan 8.150 nan 0.000 0.442 341 W N -0.280 121.140 121.300 0.200 0.000 2.363 341 W HA -0.201 4.459 4.660 -0.000 0.000 0.296 341 W C 1.638 178.333 176.519 0.294 0.000 1.212 341 W CA 1.740 59.236 57.345 0.252 0.000 1.260 341 W CB -0.402 29.227 29.460 0.283 0.000 1.131 341 W HN 0.318 nan 8.180 nan 0.000 0.530 342 F N 0.572 120.489 119.950 -0.055 0.000 2.113 342 F HA -0.158 4.369 4.527 0.000 0.000 0.297 342 F C 2.198 177.804 175.800 -0.323 0.000 1.103 342 F CA 2.246 60.039 58.000 -0.345 0.000 1.248 342 F CB -1.039 38.043 39.000 0.138 0.000 0.999 342 F HN -0.217 nan 8.300 nan 0.000 0.475 343 V N 0.808 120.554 119.914 -0.280 0.000 2.287 343 V HA -0.333 3.787 4.120 0.000 0.000 0.248 343 V C 2.522 178.381 176.094 -0.392 0.000 1.053 343 V CA 2.397 64.459 62.300 -0.397 0.000 1.027 343 V CB -0.753 30.898 31.823 -0.287 0.000 0.646 343 V HN 0.322 nan 8.190 nan 0.000 0.447 344 K N -1.344 118.826 120.400 -0.384 0.000 2.097 344 K HA -0.149 4.171 4.320 0.000 0.000 0.205 344 K C 1.903 178.076 176.600 -0.711 0.000 1.050 344 K CA 1.461 57.434 56.287 -0.524 0.000 0.938 344 K CB 0.006 32.152 32.500 -0.589 0.000 0.718 344 K HN 0.583 nan 8.250 nan 0.000 0.442 345 H N -2.928 115.838 119.070 -0.507 0.000 3.241 345 H HA 0.218 4.774 4.556 0.000 0.000 0.260 345 H C 1.210 176.233 175.328 -0.508 0.000 1.084 345 H CA 0.696 56.467 56.048 -0.462 0.000 1.203 345 H CB 1.512 31.032 29.762 -0.404 0.000 1.524 345 H HN 0.347 nan 8.280 nan 0.000 0.521 346 G N 0.564 108.963 108.800 -0.667 0.000 3.104 346 G HA2 0.139 4.099 3.960 0.000 0.000 0.237 346 G HA3 0.139 4.099 3.960 0.000 0.000 0.237 346 G C -0.120 174.351 174.900 -0.714 0.000 1.035 346 G CA 0.157 44.934 45.100 -0.538 0.000 0.844 346 G HN 0.096 nan 8.290 nan 0.000 0.531 347 V N 3.040 122.399 119.914 -0.924 0.000 2.406 347 V HA 0.527 4.647 4.120 0.000 0.000 0.272 347 V C 0.709 176.636 176.094 -0.279 0.000 1.043 347 V CA -0.589 61.306 62.300 -0.675 0.000 0.915 347 V CB 0.949 32.346 31.823 -0.711 0.000 0.988 347 V HN 0.417 nan 8.190 nan 0.000 0.466 348 S N 5.900 121.520 115.700 -0.133 0.000 2.558 348 S HA 0.211 4.681 4.470 0.000 0.000 0.287 348 S C 1.475 176.055 174.600 -0.033 0.000 1.321 348 S CA 0.208 58.370 58.200 -0.063 0.000 1.048 348 S CB 1.263 64.459 63.200 -0.007 0.000 0.844 348 S HN 1.574 nan 8.310 nan 0.000 0.512 349 A N 2.979 125.775 122.820 -0.039 0.000 2.024 349 A HA 0.114 4.434 4.320 0.000 0.000 0.220 349 A C 2.398 180.024 177.584 0.071 0.000 1.164 349 A CA 1.735 53.768 52.037 -0.007 0.000 0.643 349 A CB -1.554 17.410 19.000 -0.060 0.000 0.806 349 A HN 1.397 nan 8.150 nan 0.000 0.451 350 A N -0.857 121.984 122.820 0.036 0.000 1.877 350 A HA -0.105 4.215 4.320 0.000 0.000 0.216 350 A C 2.300 179.908 177.584 0.040 0.000 1.186 350 A CA 2.294 54.352 52.037 0.036 0.000 0.620 350 A CB -1.220 17.794 19.000 0.023 0.000 0.822 350 A HN 0.429 nan 8.150 nan 0.000 0.443 351 T N -1.103 113.471 114.554 0.033 0.000 2.867 351 T HA -0.073 4.277 4.350 0.000 0.000 0.268 351 T C 1.575 176.280 174.700 0.007 0.000 1.057 351 T CA 1.302 63.405 62.100 0.005 0.000 1.136 351 T CB -0.357 68.500 68.868 -0.019 0.000 0.874 351 T HN 0.426 nan 8.240 nan 0.000 0.466 352 F N 2.433 122.326 119.950 -0.095 0.000 2.102 352 F HA -0.139 4.388 4.527 0.000 0.000 0.298 352 F C 1.899 177.659 175.800 -0.066 0.000 1.105 352 F CA 1.388 59.332 58.000 -0.094 0.000 1.239 352 F CB -0.228 38.714 39.000 -0.098 0.000 0.991 352 F HN 0.048 nan 8.300 nan 0.000 0.474 353 D N 0.061 120.546 120.400 0.142 0.000 2.097 353 D HA -0.225 4.415 4.640 0.000 0.000 0.195 353 D C 2.152 178.433 176.300 -0.032 0.000 0.989 353 D CA 1.588 55.624 54.000 0.060 0.000 0.827 353 D CB -0.652 40.190 40.800 0.070 0.000 0.966 353 D HN 0.483 nan 8.370 nan 0.000 0.456 354 E N 0.548 120.729 120.200 -0.032 0.000 2.070 354 E HA -0.235 4.115 4.350 0.000 0.000 0.197 354 E C 1.966 178.513 176.600 -0.088 0.000 1.004 354 E CA 1.385 57.756 56.400 -0.048 0.000 0.805 354 E CB -0.074 29.604 29.700 -0.037 0.000 0.744 354 E HN 0.189 nan 8.360 nan 0.000 0.451 355 A N 0.277 123.014 122.820 -0.139 0.000 1.940 355 A HA -0.271 4.049 4.320 0.000 0.000 0.219 355 A C 2.358 179.831 177.584 -0.185 0.000 1.176 355 A CA 2.584 54.513 52.037 -0.179 0.000 0.631 355 A CB -1.296 17.547 19.000 -0.261 0.000 0.814 355 A HN 0.509 nan 8.150 nan 0.000 0.446 356 Q N -0.119 119.553 119.800 -0.213 0.000 2.046 356 Q HA -0.166 4.174 4.340 0.000 0.000 0.200 356 Q C 1.987 177.932 176.000 -0.092 0.000 0.975 356 Q CA 1.871 57.573 55.803 -0.168 0.000 0.836 356 Q CB -0.903 27.744 28.738 -0.152 0.000 0.896 356 Q HN 0.931 nan 8.270 nan 0.000 0.428 357 E N 0.035 120.194 120.200 -0.068 0.000 2.268 357 E HA -0.174 4.176 4.350 0.000 0.000 0.195 357 E C 1.416 177.989 176.600 -0.046 0.000 0.995 357 E CA 1.222 57.596 56.400 -0.043 0.000 0.836 357 E CB -0.033 29.649 29.700 -0.029 0.000 0.763 357 E HN 0.620 nan 8.360 nan 0.000 0.491 358 K N -0.176 120.189 120.400 -0.059 0.000 2.374 358 K HA 0.119 4.439 4.320 0.000 0.000 0.196 358 K C 0.533 177.097 176.600 -0.059 0.000 1.023 358 K CA 0.404 56.658 56.287 -0.054 0.000 1.103 358 K CB 0.659 33.126 32.500 -0.056 0.000 0.848 358 K HN 0.236 nan 8.250 nan 0.000 0.528 359 G N 2.278 111.037 108.800 -0.069 0.000 2.372 359 G HA2 -0.234 3.726 3.960 0.000 0.000 0.297 359 G HA3 -0.234 3.726 3.960 0.000 0.000 0.297 359 G C -0.409 174.448 174.900 -0.071 0.000 1.005 359 G CA 0.586 45.645 45.100 -0.067 0.000 1.173 359 G HN 0.236 nan 8.290 nan 0.000 0.511 360 V N 0.457 120.316 119.914 -0.092 0.000 3.147 360 V HA 0.638 4.758 4.120 0.000 0.000 0.299 360 V C 0.102 176.129 176.094 -0.112 0.000 1.302 360 V CA -1.042 61.207 62.300 -0.086 0.000 1.015 360 V CB 1.934 33.714 31.823 -0.072 0.000 1.086 360 V HN 0.573 nan 8.190 nan 0.000 0.437 361 N N 2.857 121.507 118.700 -0.085 0.000 2.407 361 N HA -0.020 4.720 4.740 0.000 0.000 0.250 361 N C 1.005 176.455 175.510 -0.100 0.000 1.236 361 N CA 1.225 54.228 53.050 -0.078 0.000 0.879 361 N CB 1.734 40.213 38.487 -0.014 0.000 1.088 361 N HN 0.743 nan 8.380 nan 0.000 0.450 362 V N 5.159 124.982 119.914 -0.151 0.000 2.469 362 V HA -0.209 3.911 4.120 0.000 0.000 0.251 362 V C 2.076 178.060 176.094 -0.183 0.000 1.064 362 V CA 1.771 63.950 62.300 -0.202 0.000 1.066 362 V CB -0.759 30.916 31.823 -0.247 0.000 0.667 362 V HN 0.693 nan 8.190 nan 0.000 0.461 363 H N 0.079 119.065 119.070 -0.139 0.000 2.353 363 H HA -0.089 4.467 4.556 0.000 0.000 0.300 363 H C 2.357 177.590 175.328 -0.159 0.000 1.090 363 H CA 1.801 57.765 56.048 -0.141 0.000 1.327 363 H CB -0.291 29.451 29.762 -0.033 0.000 1.383 363 H HN 0.575 nan 8.280 nan 0.000 0.508 364 A N 1.024 123.856 122.820 0.020 0.000 1.902 364 A HA -0.137 4.183 4.320 0.000 0.000 0.217 364 A C 2.492 180.036 177.584 -0.067 0.000 1.181 364 A CA 1.257 53.279 52.037 -0.024 0.000 0.623 364 A CB -0.711 18.270 19.000 -0.032 0.000 0.818 364 A HN 0.290 nan 8.150 nan 0.000 0.443 365 L N -0.874 120.289 121.223 -0.099 0.000 2.017 365 L HA -0.091 4.249 4.340 0.000 0.000 0.208 365 L C 2.146 178.937 176.870 -0.132 0.000 1.073 365 L CA 1.623 56.400 54.840 -0.105 0.000 0.745 365 L CB -0.661 41.328 42.059 -0.118 0.000 0.894 365 L HN 0.252 nan 8.230 nan 0.000 0.432 366 L N -0.058 121.021 121.223 -0.240 0.000 2.079 366 L HA -0.227 4.113 4.340 0.000 0.000 0.210 366 L C 2.614 179.317 176.870 -0.279 0.000 1.081 366 L CA 1.835 56.432 54.840 -0.404 0.000 0.752 366 L CB -1.059 40.467 42.059 -0.889 0.000 0.896 366 L HN 0.515 nan 8.230 nan 0.000 0.433 367 E N -0.860 119.256 120.200 -0.141 0.000 2.047 367 E HA -0.233 4.117 4.350 0.000 0.000 0.191 367 E C 1.928 178.562 176.600 0.056 0.000 0.987 367 E CA 0.998 57.456 56.400 0.097 0.000 0.799 367 E CB 0.231 29.982 29.700 0.085 0.000 0.752 367 E HN 0.361 nan 8.360 nan 0.000 0.449 368 E N 0.942 121.144 120.200 0.003 0.000 2.038 368 E HA -0.168 4.182 4.350 0.000 0.000 0.195 368 E C 1.959 178.568 176.600 0.015 0.000 1.000 368 E CA 1.344 57.747 56.400 0.006 0.000 0.803 368 E CB -0.064 29.627 29.700 -0.015 0.000 0.750 368 E HN 0.172 nan 8.360 nan 0.000 0.448 369 K N 0.007 120.408 120.400 0.003 0.000 2.057 369 K HA -0.041 4.279 4.320 0.000 0.000 0.207 369 K C 2.107 178.734 176.600 0.046 0.000 1.049 369 K CA 1.247 57.544 56.287 0.017 0.000 0.931 369 K CB -0.200 32.303 32.500 0.005 0.000 0.714 369 K HN 0.113 nan 8.250 nan 0.000 0.440 370 A N 0.872 123.739 122.820 0.079 0.000 1.933 370 A HA -0.184 4.136 4.320 0.000 0.000 0.218 370 A C 2.183 179.810 177.584 0.072 0.000 1.175 370 A CA 1.907 54.011 52.037 0.112 0.000 0.628 370 A CB -0.706 18.439 19.000 0.240 0.000 0.814 370 A HN 0.288 nan 8.150 nan 0.000 0.444 371 S N -0.579 115.163 115.700 0.070 0.000 2.387 371 S HA -0.228 4.242 4.470 0.000 0.000 0.230 371 S C 2.000 176.630 174.600 0.051 0.000 1.035 371 S CA 1.716 59.951 58.200 0.059 0.000 1.014 371 S CB -0.403 62.831 63.200 0.057 0.000 0.836 371 S HN 0.615 nan 8.310 nan 0.000 0.466 372 Q N 0.480 120.305 119.800 0.042 0.000 2.369 372 Q HA 0.132 4.472 4.340 0.000 0.000 0.206 372 Q C 0.726 176.743 176.000 0.029 0.000 0.963 372 Q CA 0.361 56.185 55.803 0.035 0.000 0.894 372 Q CB -0.384 28.371 28.738 0.028 0.000 0.965 372 Q HN 0.584 nan 8.270 nan 0.000 0.475 373 L N 1.060 122.297 121.223 0.023 0.000 2.466 373 L HA 0.222 4.562 4.340 0.000 0.000 0.257 373 L C 0.640 177.497 176.870 -0.022 0.000 1.189 373 L CA -0.316 54.527 54.840 0.005 0.000 0.813 373 L CB 0.351 42.414 42.059 0.007 0.000 1.118 373 L HN -0.126 nan 8.230 nan 0.000 0.471 374 R N 1.208 121.678 120.500 -0.051 0.000 2.720 374 R HA 0.403 4.743 4.340 0.000 0.000 0.272 374 R C -2.408 173.775 176.300 -0.196 0.000 0.991 374 R CA -1.889 54.136 56.100 -0.124 0.000 1.010 374 R CB 0.951 31.205 30.300 -0.076 0.000 1.141 374 R HN 0.397 nan 8.270 nan 0.000 0.494 375 P HA -0.096 nan 4.420 nan 0.000 0.264 375 P C 0.450 177.581 177.300 -0.282 0.000 1.193 375 P CA 0.913 63.734 63.100 -0.465 0.000 0.763 375 P CB 0.670 31.704 31.700 -1.109 0.000 0.810 376 G N 2.862 111.574 108.800 -0.146 0.000 2.217 376 G HA2 -0.293 3.667 3.960 0.000 0.000 0.246 376 G HA3 -0.293 3.667 3.960 0.000 0.000 0.246 376 G C 1.004 175.877 174.900 -0.044 0.000 0.990 376 G CA 0.364 45.420 45.100 -0.073 0.000 0.627 376 G HN 0.542 nan 8.290 nan 0.000 0.522 377 E N 0.819 120.989 120.200 -0.050 0.000 2.150 377 E HA -0.069 4.281 4.350 0.000 0.000 0.193 377 E C 2.730 179.326 176.600 -0.006 0.000 0.985 377 E CA 1.562 57.947 56.400 -0.025 0.000 0.814 377 E CB -0.090 29.596 29.700 -0.024 0.000 0.752 377 E HN 0.741 nan 8.360 nan 0.000 0.466 378 S N -0.984 114.714 115.700 -0.002 0.000 2.383 378 S HA -0.032 4.438 4.470 0.000 0.000 0.227 378 S C 1.768 176.370 174.600 0.003 0.000 1.026 378 S CA 1.013 59.217 58.200 0.007 0.000 0.981 378 S CB -0.109 63.094 63.200 0.005 0.000 0.818 378 S HN 0.412 nan 8.310 nan 0.000 0.472 379 G N 0.342 109.143 108.800 0.001 0.000 2.143 379 G HA2 -0.166 3.794 3.960 0.000 0.000 0.249 379 G HA3 -0.166 3.794 3.960 0.000 0.000 0.249 379 G C -0.274 174.619 174.900 -0.012 0.000 0.981 379 G CA 0.287 45.388 45.100 0.000 0.000 0.665 379 G HN 0.488 nan 8.290 nan 0.000 0.528 380 L N -0.417 120.796 121.223 -0.018 0.000 2.334 380 L HA 0.979 5.319 4.340 0.000 0.000 0.272 380 L C -0.010 176.871 176.870 0.019 0.000 1.020 380 L CA -1.356 53.455 54.840 -0.049 0.000 0.812 380 L CB 1.671 43.670 42.059 -0.100 0.000 1.264 380 L HN 0.274 nan 8.230 nan 0.000 0.439 381 L N 1.814 123.047 121.223 0.017 0.000 2.482 381 L HA 0.902 5.242 4.340 0.000 0.000 0.263 381 L C -1.199 175.726 176.870 0.091 0.000 0.957 381 L CA -0.155 54.745 54.840 0.101 0.000 0.836 381 L CB 1.836 43.943 42.059 0.080 0.000 1.324 381 L HN 0.692 nan 8.230 nan 0.000 0.406 382 A N 3.841 126.766 122.820 0.175 0.000 2.498 382 A HA 0.831 5.151 4.320 0.000 0.000 0.298 382 A C -2.055 175.648 177.584 0.198 0.000 1.075 382 A CA -0.526 51.611 52.037 0.165 0.000 0.714 382 A CB 1.588 20.718 19.000 0.217 0.000 1.299 382 A HN 0.571 nan 8.150 nan 0.000 0.407 383 L N 2.316 123.547 121.223 0.013 0.000 2.280 383 L HA 0.342 4.683 4.340 0.000 0.000 0.287 383 L C -0.149 176.701 176.870 -0.034 0.000 1.023 383 L CA -0.286 54.375 54.840 -0.299 0.000 0.819 383 L CB 1.417 42.922 42.059 -0.924 0.000 1.212 383 L HN 0.723 nan 8.230 nan 0.000 0.420 384 D N 2.677 123.171 120.400 0.156 0.000 2.934 384 D HA -0.075 4.565 4.640 0.000 0.000 0.237 384 D C -0.216 176.446 176.300 0.604 0.000 1.158 384 D CA -0.195 54.030 54.000 0.376 0.000 0.971 384 D CB -0.139 40.821 40.800 0.267 0.000 1.123 384 D HN 0.376 nan 8.370 nan 0.000 0.467 385 W N 0.021 121.546 121.300 0.374 0.000 2.862 385 W HA 0.281 4.941 4.660 0.000 0.000 0.426 385 W C 1.141 177.762 176.519 0.170 0.000 0.950 385 W CA -1.699 55.762 57.345 0.193 0.000 2.150 385 W CB -1.313 28.172 29.460 0.042 0.000 1.161 385 W HN 0.317 nan 8.180 nan 0.000 0.696 386 W N 0.903 122.248 121.300 0.074 0.000 2.313 386 W HA -0.266 4.394 4.660 -0.000 0.000 0.293 386 W C 0.863 177.364 176.519 -0.030 0.000 1.216 386 W CA 1.103 58.406 57.345 -0.069 0.000 1.223 386 W CB -0.276 29.082 29.460 -0.170 0.000 1.138 386 W HN -0.013 nan 8.180 nan 0.000 0.535 387 N N -0.909 117.948 118.700 0.262 0.000 2.598 387 N HA 0.286 5.026 4.740 0.000 0.000 0.309 387 N C 0.134 175.698 175.510 0.090 0.000 1.645 387 N CA 0.847 53.981 53.050 0.140 0.000 0.936 387 N CB 0.092 38.664 38.487 0.141 0.000 1.323 387 N HN 0.083 nan 8.380 nan 0.000 0.497 388 G N 1.353 110.198 108.800 0.076 0.000 2.697 388 G HA2 -0.302 3.658 3.960 0.000 0.000 0.240 388 G HA3 -0.302 3.658 3.960 0.000 0.000 0.240 388 G C -0.480 174.364 174.900 -0.093 0.000 1.346 388 G CA -0.071 44.997 45.100 -0.052 0.000 0.887 388 G HN 0.850 nan 8.290 nan 0.000 0.569 389 N N -2.023 116.527 118.700 -0.250 0.000 2.264 389 N HA 0.700 5.440 4.740 0.000 0.000 0.288 389 N C 0.510 175.953 175.510 -0.111 0.000 1.094 389 N CA -0.452 52.475 53.050 -0.205 0.000 0.817 389 N CB 2.188 40.358 38.487 -0.529 0.000 1.604 389 N HN 0.671 nan 8.380 nan 0.000 0.473 390 R N 1.742 122.246 120.500 0.007 0.000 2.072 390 R HA 0.397 4.737 4.340 0.000 0.000 0.214 390 R C -0.330 176.006 176.300 0.060 0.000 1.168 390 R CA 0.921 57.049 56.100 0.046 0.000 1.020 390 R CB -0.329 30.041 30.300 0.118 0.000 0.914 390 R HN 0.564 nan 8.270 nan 0.000 0.449 391 S N 0.878 116.635 115.700 0.096 0.000 2.513 391 S HA 0.377 4.847 4.470 0.000 0.000 0.276 391 S C 0.830 175.468 174.600 0.063 0.000 1.254 391 S CA 0.217 58.467 58.200 0.083 0.000 1.053 391 S CB 0.653 63.911 63.200 0.096 0.000 0.958 391 S HN 0.475 nan 8.310 nan 0.000 0.491 392 I N 0.262 120.849 120.570 0.028 0.000 4.122 392 I HA -0.268 3.902 4.170 0.000 0.000 0.112 392 I C 0.194 176.330 176.117 0.033 0.000 0.437 392 I CA 1.086 62.400 61.300 0.024 0.000 1.238 392 I CB -1.000 37.030 38.000 0.051 0.000 1.096 392 I HN 0.548 nan 8.210 nan 0.000 0.182 393 L N 1.463 122.687 121.223 0.003 0.000 2.425 393 L HA 0.428 4.768 4.340 0.000 0.000 0.215 393 L C 1.350 178.154 176.870 -0.109 0.000 1.065 393 L CA 1.591 56.377 54.840 -0.091 0.000 0.842 393 L CB 0.448 42.355 42.059 -0.254 0.000 1.033 393 L HN 0.389 nan 8.230 nan 0.000 0.474 394 V N 1.313 121.179 119.914 -0.082 0.000 5.825 394 V HA -0.248 3.872 4.120 0.000 0.000 0.234 394 V C -0.327 175.700 176.094 -0.113 0.000 0.670 394 V CA 1.031 63.293 62.300 -0.063 0.000 0.559 394 V CB -1.856 29.960 31.823 -0.012 0.000 0.240 394 V HN 0.531 nan 8.190 nan 0.000 0.545 395 D N 0.528 120.821 120.400 -0.179 0.000 2.575 395 D HA 0.336 4.977 4.640 0.000 0.000 0.250 395 D C 0.885 177.064 176.300 -0.203 0.000 1.279 395 D CA 0.303 54.183 54.000 -0.200 0.000 0.925 395 D CB 2.223 42.860 40.800 -0.272 0.000 1.261 395 D HN 0.280 nan 8.370 nan 0.000 0.567 396 T N 1.834 116.300 114.554 -0.147 0.000 2.995 396 T HA -0.057 4.293 4.350 0.000 0.000 0.269 396 T C 0.484 175.108 174.700 -0.126 0.000 1.091 396 T CA 0.792 62.815 62.100 -0.128 0.000 1.128 396 T CB 0.135 68.934 68.868 -0.115 0.000 0.891 396 T HN 0.215 nan 8.240 nan 0.000 0.492 397 E N 1.913 122.033 120.200 -0.134 0.000 2.325 397 E HA 0.343 4.693 4.350 0.000 0.000 0.295 397 E C -0.561 175.966 176.600 -0.123 0.000 1.461 397 E CA 0.015 56.347 56.400 -0.113 0.000 1.698 397 E CB -0.151 29.491 29.700 -0.097 0.000 1.496 397 E HN 0.576 nan 8.360 nan 0.000 0.474 398 L N 0.034 121.179 121.223 -0.130 0.000 2.393 398 L HA 0.457 4.798 4.340 0.000 0.000 0.260 398 L C 0.048 176.925 176.870 0.011 0.000 1.002 398 L CA -0.840 53.947 54.840 -0.088 0.000 0.818 398 L CB 2.145 44.000 42.059 -0.341 0.000 1.369 398 L HN 0.059 nan 8.230 nan 0.000 0.412 399 S N -0.457 115.291 115.700 0.080 0.000 2.667 399 S HA 0.803 5.273 4.470 0.000 0.000 0.292 399 S C -0.241 174.315 174.600 -0.075 0.000 1.126 399 S CA -0.553 57.628 58.200 -0.033 0.000 0.881 399 S CB 1.705 64.806 63.200 -0.164 0.000 1.132 399 S HN 0.766 nan 8.310 nan 0.000 0.492 400 G N 0.283 108.849 108.800 -0.390 0.000 2.569 400 G HA2 0.501 4.461 3.960 0.000 0.000 0.249 400 G HA3 0.501 4.461 3.960 0.000 0.000 0.249 400 G C -0.651 173.836 174.900 -0.687 0.000 1.216 400 G CA -0.592 44.098 45.100 -0.684 0.000 0.845 400 G HN 0.826 nan 8.290 nan 0.000 0.568 401 M N 1.070 120.368 119.600 -0.503 0.000 2.484 401 M HA 0.523 5.003 4.480 0.000 0.000 0.289 401 M C -2.234 174.011 176.300 -0.093 0.000 1.206 401 M CA -0.897 54.198 55.300 -0.341 0.000 0.892 401 M CB 2.182 34.523 32.600 -0.432 0.000 1.712 401 M HN 0.379 nan 8.290 nan 0.000 0.462 402 L N 5.135 126.358 121.223 0.001 0.000 2.406 402 L HA 0.650 4.990 4.340 0.000 0.000 0.272 402 L C -1.796 175.078 176.870 0.008 0.000 0.980 402 L CA -0.467 54.409 54.840 0.060 0.000 0.831 402 L CB 1.849 44.028 42.059 0.200 0.000 1.253 402 L HN 0.791 nan 8.230 nan 0.000 0.406 403 L N 3.267 124.445 121.223 -0.075 0.000 2.381 403 L HA 0.880 5.220 4.340 0.000 0.000 0.268 403 L C 0.453 177.258 176.870 -0.108 0.000 0.997 403 L CA 0.550 55.367 54.840 -0.038 0.000 0.818 403 L CB 2.084 44.153 42.059 0.016 0.000 1.310 403 L HN 0.756 nan 8.230 nan 0.000 0.416 404 G N 1.845 110.617 108.800 -0.046 0.000 2.175 404 G HA2 -0.231 3.729 3.960 0.000 0.000 0.182 404 G HA3 -0.231 3.729 3.960 0.000 0.000 0.182 404 G C -0.317 174.580 174.900 -0.005 0.000 1.003 404 G CA -0.172 44.906 45.100 -0.036 0.000 0.666 404 G HN 0.505 nan 8.290 nan 0.000 0.506 405 Y N 2.131 122.467 120.300 0.060 0.000 2.610 405 Y HA 0.419 4.969 4.550 0.000 0.000 0.332 405 Y C 1.440 177.371 175.900 0.051 0.000 1.201 405 Y CA 1.207 59.345 58.100 0.064 0.000 1.465 405 Y CB 0.822 39.324 38.460 0.071 0.000 1.283 405 Y HN 0.387 nan 8.280 nan 0.000 0.563 406 T N -0.883 113.810 114.554 0.231 0.000 2.838 406 T HA 0.414 4.764 4.350 0.000 0.000 0.292 406 T C 0.466 175.243 174.700 0.128 0.000 1.113 406 T CA -1.014 61.169 62.100 0.139 0.000 1.008 406 T CB 0.786 69.710 68.868 0.094 0.000 1.259 406 T HN 0.545 nan 8.240 nan 0.000 0.520 407 L N 0.006 121.280 121.223 0.086 0.000 2.549 407 L HA 0.009 4.349 4.340 0.000 0.000 0.230 407 L C 2.190 179.105 176.870 0.074 0.000 1.162 407 L CA 1.100 55.982 54.840 0.070 0.000 0.834 407 L CB -0.455 41.633 42.059 0.049 0.000 0.947 407 L HN 0.723 nan 8.230 nan 0.000 0.452 408 Q N -1.477 118.372 119.800 0.081 0.000 2.217 408 Q HA 0.114 4.454 4.340 0.000 0.000 0.217 408 Q C 0.269 176.325 176.000 0.093 0.000 0.844 408 Q CA -0.174 55.674 55.803 0.075 0.000 0.957 408 Q CB 0.911 29.683 28.738 0.058 0.000 1.127 408 Q HN 0.213 nan 8.270 nan 0.000 0.503 409 T N 1.882 116.514 114.554 0.129 0.000 2.934 409 T HA 0.079 4.429 4.350 0.000 0.000 0.306 409 T C -0.029 174.763 174.700 0.154 0.000 1.042 409 T CA 0.675 62.867 62.100 0.153 0.000 1.145 409 T CB 0.488 69.506 68.868 0.251 0.000 0.982 409 T HN 0.044 nan 8.240 nan 0.000 0.544 410 K N 3.764 124.246 120.400 0.136 0.000 2.281 410 K HA 0.332 4.652 4.320 0.000 0.000 0.242 410 K C -1.803 174.904 176.600 0.180 0.000 0.971 410 K CA -2.359 54.010 56.287 0.137 0.000 0.834 410 K CB 1.411 33.970 32.500 0.097 0.000 1.181 410 K HN 0.124 nan 8.250 nan 0.000 0.435 411 P HA -0.302 nan 4.420 nan 0.000 0.215 411 P C 0.946 178.424 177.300 0.296 0.000 1.163 411 P CA 1.528 64.815 63.100 0.313 0.000 0.894 411 P CB 0.179 32.002 31.700 0.206 0.000 0.791 412 E N 0.318 120.625 120.200 0.178 0.000 2.333 412 E HA -0.212 4.138 4.350 0.000 0.000 0.198 412 E C 1.485 178.177 176.600 0.153 0.000 1.007 412 E CA 1.306 57.800 56.400 0.158 0.000 0.845 412 E CB -0.798 28.955 29.700 0.088 0.000 0.766 412 E HN 0.405 nan 8.360 nan 0.000 0.507 413 E N 0.611 120.882 120.200 0.118 0.000 2.112 413 E HA -0.068 4.282 4.350 0.000 0.000 0.190 413 E C 2.271 178.889 176.600 0.031 0.000 0.979 413 E CA 1.033 57.475 56.400 0.070 0.000 0.814 413 E CB -0.250 29.488 29.700 0.064 0.000 0.762 413 E HN 0.409 nan 8.360 nan 0.000 0.460 414 I N -0.978 119.616 120.570 0.040 0.000 2.617 414 I HA -0.170 4.000 4.170 0.000 0.000 0.256 414 I C 2.187 178.181 176.117 -0.206 0.000 1.167 414 I CA 0.989 62.256 61.300 -0.055 0.000 1.469 414 I CB -0.273 37.757 38.000 0.050 0.000 1.098 414 I HN -0.016 nan 8.210 nan 0.000 0.436 415 Y N 1.864 121.958 120.300 -0.344 0.000 2.242 415 Y HA -0.139 4.411 4.550 0.000 0.000 0.291 415 Y C 2.670 178.434 175.900 -0.226 0.000 1.137 415 Y CA 1.992 59.854 58.100 -0.397 0.000 1.181 415 Y CB -0.313 38.046 38.460 -0.168 0.000 0.989 415 Y HN 0.230 nan 8.280 nan 0.000 0.527 416 R N 0.678 121.110 120.500 -0.114 0.000 2.075 416 R HA -0.064 4.276 4.340 0.000 0.000 0.232 416 R C 2.302 178.493 176.300 -0.183 0.000 1.126 416 R CA 1.495 57.500 56.100 -0.159 0.000 0.963 416 R CB -0.830 29.454 30.300 -0.027 0.000 0.858 416 R HN 0.339 nan 8.270 nan 0.000 0.435 417 A N 0.611 123.357 122.820 -0.123 0.000 1.933 417 A HA -0.086 4.234 4.320 0.000 0.000 0.218 417 A C 2.165 179.689 177.584 -0.099 0.000 1.175 417 A CA 1.415 53.410 52.037 -0.071 0.000 0.628 417 A CB -0.536 18.440 19.000 -0.041 0.000 0.814 417 A HN 0.369 nan 8.150 nan 0.000 0.444 418 L N -1.319 119.799 121.223 -0.175 0.000 2.044 418 L HA -0.132 4.208 4.340 0.000 0.000 0.205 418 L C 2.440 179.263 176.870 -0.080 0.000 1.075 418 L CA 0.567 55.327 54.840 -0.133 0.000 0.747 418 L CB -0.596 41.362 42.059 -0.168 0.000 0.903 418 L HN 0.267 nan 8.230 nan 0.000 0.435 419 L N 0.145 121.184 121.223 -0.308 0.000 2.013 419 L HA -0.253 4.087 4.340 0.000 0.000 0.212 419 L C 2.542 179.279 176.870 -0.222 0.000 1.073 419 L CA 1.815 56.458 54.840 -0.330 0.000 0.753 419 L CB -0.730 40.996 42.059 -0.555 0.000 0.890 419 L HN 0.235 nan 8.230 nan 0.000 0.432 420 E N -1.082 118.921 120.200 -0.329 0.000 2.077 420 E HA -0.231 4.119 4.350 0.000 0.000 0.193 420 E C 2.251 178.365 176.600 -0.809 0.000 0.989 420 E CA 1.085 57.114 56.400 -0.618 0.000 0.800 420 E CB -0.270 29.166 29.700 -0.439 0.000 0.746 420 E HN 0.529 nan 8.360 nan 0.000 0.452 421 A N 1.146 123.788 122.820 -0.296 0.000 1.940 421 A HA -0.231 4.089 4.320 0.000 0.000 0.219 421 A C 2.447 179.976 177.584 -0.092 0.000 1.176 421 A CA 2.267 54.281 52.037 -0.039 0.000 0.631 421 A CB -1.122 17.955 19.000 0.129 0.000 0.814 421 A HN 0.433 nan 8.150 nan 0.000 0.446 422 T N -2.806 111.713 114.554 -0.058 0.000 2.951 422 T HA 0.232 4.582 4.350 0.000 0.000 0.268 422 T C 1.818 176.409 174.700 -0.181 0.000 1.073 422 T CA 1.351 63.482 62.100 0.052 0.000 1.134 422 T CB -0.327 68.692 68.868 0.252 0.000 0.884 422 T HN 0.524 nan 8.240 nan 0.000 0.479 423 A N 0.751 123.241 122.820 -0.551 0.000 1.929 423 A HA 0.241 4.561 4.320 0.000 0.000 0.216 423 A C 1.882 178.990 177.584 -0.793 0.000 1.176 423 A CA 0.718 52.030 52.037 -1.209 0.000 0.628 423 A CB -0.867 17.451 19.000 -1.135 0.000 0.816 423 A HN 0.455 nan 8.150 nan 0.000 0.444 424 F N 0.519 120.132 119.950 -0.561 0.000 2.146 424 F HA 0.018 4.545 4.527 0.000 0.000 0.298 424 F C 2.644 178.200 175.800 -0.407 0.000 1.096 424 F CA 0.563 58.189 58.000 -0.623 0.000 1.275 424 F CB -1.314 36.906 39.000 -1.301 0.000 1.008 424 F HN 0.254 nan 8.300 nan 0.000 0.480 425 G N -1.059 107.707 108.800 -0.056 0.000 2.442 425 G HA2 -0.223 3.737 3.960 0.000 0.000 0.219 425 G HA3 -0.223 3.737 3.960 0.000 0.000 0.219 425 G C 1.761 176.717 174.900 0.094 0.000 1.141 425 G CA 1.552 46.793 45.100 0.236 0.000 0.763 425 G HN 0.324 nan 8.290 nan 0.000 0.554 426 T N -0.148 114.359 114.554 -0.078 0.000 2.857 426 T HA -0.034 4.316 4.350 0.000 0.000 0.266 426 T C 2.323 176.922 174.700 -0.168 0.000 1.048 426 T CA 1.113 63.141 62.100 -0.119 0.000 1.139 426 T CB -0.052 68.745 68.868 -0.118 0.000 0.874 426 T HN 0.352 nan 8.240 nan 0.000 0.455 427 R N 1.037 121.396 120.500 -0.235 0.000 2.091 427 R HA -0.065 4.275 4.340 0.000 0.000 0.238 427 R C 2.547 178.772 176.300 -0.125 0.000 1.136 427 R CA 1.498 57.429 56.100 -0.280 0.000 0.959 427 R CB -0.471 29.472 30.300 -0.595 0.000 0.856 427 R HN 0.341 nan 8.270 nan 0.000 0.437 428 A N 1.139 123.998 122.820 0.064 0.000 1.892 428 A HA -0.190 4.130 4.320 0.000 0.000 0.218 428 A C 2.162 179.759 177.584 0.023 0.000 1.188 428 A CA 1.766 53.897 52.037 0.155 0.000 0.631 428 A CB -0.575 18.579 19.000 0.257 0.000 0.822 428 A HN 0.402 nan 8.150 nan 0.000 0.447 429 I N 0.083 120.632 120.570 -0.035 0.000 2.163 429 I HA -0.231 3.939 4.170 0.000 0.000 0.240 429 I C 2.596 178.698 176.117 -0.026 0.000 1.081 429 I CA 1.620 62.848 61.300 -0.120 0.000 1.353 429 I CB -0.515 37.324 38.000 -0.269 0.000 1.054 429 I HN 0.356 nan 8.210 nan 0.000 0.407 430 V N -1.113 118.822 119.914 0.035 0.000 2.332 430 V HA -0.268 3.852 4.120 0.000 0.000 0.248 430 V C 1.917 178.083 176.094 0.119 0.000 1.055 430 V CA 2.153 64.543 62.300 0.150 0.000 1.038 430 V CB -0.888 30.959 31.823 0.039 0.000 0.651 430 V HN 0.306 nan 8.190 nan 0.000 0.450 431 D N 1.174 121.585 120.400 0.019 0.000 2.178 431 D HA -0.018 4.622 4.640 0.000 0.000 0.201 431 D C 2.281 178.604 176.300 0.039 0.000 0.980 431 D CA 1.786 55.805 54.000 0.032 0.000 0.842 431 D CB -0.335 40.470 40.800 0.009 0.000 0.948 431 D HN 0.612 nan 8.370 nan 0.000 0.472 432 A N -0.103 122.691 122.820 -0.043 0.000 1.930 432 A HA -0.135 4.185 4.320 0.000 0.000 0.217 432 A C 1.923 179.409 177.584 -0.164 0.000 1.175 432 A CA 0.905 52.858 52.037 -0.140 0.000 0.627 432 A CB -0.707 18.130 19.000 -0.272 0.000 0.815 432 A HN 0.109 nan 8.150 nan 0.000 0.443 433 F N -0.733 119.193 119.950 -0.040 0.000 2.074 433 F HA 0.080 4.607 4.527 0.000 0.000 0.293 433 F C 1.554 177.301 175.800 -0.088 0.000 1.116 433 F CA 1.038 58.972 58.000 -0.110 0.000 1.212 433 F CB -1.083 37.837 39.000 -0.132 0.000 0.998 433 F HN 0.324 nan 8.300 nan 0.000 0.471 434 H N -0.837 118.294 119.070 0.101 0.000 2.836 434 H HA 0.353 4.909 4.556 0.000 0.000 0.368 434 H C 1.206 176.537 175.328 0.006 0.000 1.164 434 H CA 0.612 56.666 56.048 0.010 0.000 1.425 434 H CB 0.417 30.170 29.762 -0.014 0.000 1.414 434 H HN 0.400 nan 8.280 nan 0.000 0.614 435 G N 2.250 111.065 108.800 0.026 0.000 2.168 435 G HA2 -0.335 3.625 3.960 0.000 0.000 0.257 435 G HA3 -0.335 3.625 3.960 0.000 0.000 0.257 435 G C 1.023 175.931 174.900 0.014 0.000 0.997 435 G CA 0.966 46.109 45.100 0.072 0.000 0.708 435 G HN 0.679 nan 8.290 nan 0.000 0.520 436 R N -1.269 119.215 120.500 -0.027 0.000 2.519 436 R HA 0.469 4.809 4.340 0.000 0.000 0.375 436 R C 1.717 177.994 176.300 -0.038 0.000 0.926 436 R CA 1.557 57.645 56.100 -0.020 0.000 1.166 436 R CB 0.004 30.293 30.300 -0.017 0.000 1.626 436 R HN 1.376 nan 8.270 nan 0.000 0.529 437 G N -0.353 108.395 108.800 -0.086 0.000 2.475 437 G HA2 -0.264 3.696 3.960 0.000 0.000 0.209 437 G HA3 -0.264 3.696 3.960 0.000 0.000 0.209 437 G C -0.429 174.392 174.900 -0.131 0.000 1.127 437 G CA -0.084 44.964 45.100 -0.087 0.000 0.681 437 G HN 0.165 nan 8.290 nan 0.000 0.517 438 V N 3.100 122.930 119.914 -0.140 0.000 2.326 438 V HA 0.397 4.517 4.120 0.000 0.000 0.249 438 V C 0.628 176.588 176.094 -0.222 0.000 1.114 438 V CA -0.238 61.943 62.300 -0.199 0.000 1.028 438 V CB 0.268 31.864 31.823 -0.378 0.000 1.170 438 V HN 0.470 nan 8.190 nan 0.000 0.494 439 E N 2.613 122.634 120.200 -0.298 0.000 2.404 439 E HA 0.376 4.726 4.350 0.000 0.000 0.261 439 E C -0.725 175.710 176.600 -0.275 0.000 1.074 439 E CA -0.305 55.834 56.400 -0.435 0.000 0.917 439 E CB 1.637 30.999 29.700 -0.564 0.000 0.965 439 E HN 0.483 nan 8.360 nan 0.000 0.433 440 V N 3.718 123.610 119.914 -0.037 0.000 2.380 440 V HA 0.106 4.226 4.120 0.000 0.000 0.286 440 V C 0.038 176.057 176.094 -0.125 0.000 1.015 440 V CA -0.655 61.599 62.300 -0.077 0.000 0.834 440 V CB 0.881 32.722 31.823 0.029 0.000 1.009 440 V HN 0.718 nan 8.190 nan 0.000 0.428 441 H N 1.736 120.866 119.070 0.101 0.000 2.639 441 H HA 0.412 4.968 4.556 0.000 0.000 0.267 441 H C 0.391 175.733 175.328 0.024 0.000 0.958 441 H CA 0.283 56.369 56.048 0.064 0.000 1.221 441 H CB 1.283 31.084 29.762 0.065 0.000 1.446 441 H HN 0.591 nan 8.280 nan 0.000 0.512 442 E N 0.545 120.820 120.200 0.125 0.000 2.416 442 E HA 0.454 4.804 4.350 0.000 0.000 0.273 442 E C -1.296 175.315 176.600 0.018 0.000 0.935 442 E CA -0.923 55.497 56.400 0.034 0.000 0.784 442 E CB 2.907 32.618 29.700 0.018 0.000 1.301 442 E HN -0.136 nan 8.360 nan 0.000 0.454 443 L N 1.578 122.744 121.223 -0.096 0.000 2.386 443 L HA 0.462 4.802 4.340 0.000 0.000 0.271 443 L C -1.455 175.292 176.870 -0.205 0.000 0.993 443 L CA -0.473 54.349 54.840 -0.030 0.000 0.819 443 L CB 1.068 43.142 42.059 0.024 0.000 1.294 443 L HN 0.473 nan 8.230 nan 0.000 0.414 444 Y N 1.415 121.725 120.300 0.016 0.000 2.391 444 Y HA 0.788 5.338 4.550 0.000 0.000 0.341 444 Y C 0.058 175.944 175.900 -0.022 0.000 0.965 444 Y CA -0.847 57.252 58.100 -0.001 0.000 1.067 444 Y CB 2.245 40.697 38.460 -0.013 0.000 1.199 444 Y HN 0.624 nan 8.280 nan 0.000 0.450 445 A N 2.409 125.283 122.820 0.089 0.000 2.355 445 A HA 0.842 5.162 4.320 0.000 0.000 0.317 445 A C -1.013 176.569 177.584 -0.002 0.000 1.094 445 A CA -0.496 51.541 52.037 0.000 0.000 0.764 445 A CB 0.580 19.529 19.000 -0.084 0.000 1.230 445 A HN 0.846 nan 8.150 nan 0.000 0.448 446 C N 0.060 119.339 119.300 -0.035 0.000 2.871 446 C HA 1.038 5.498 4.460 0.000 0.000 0.351 446 C C 0.998 175.956 174.990 -0.054 0.000 1.338 446 C CA 0.444 59.441 59.018 -0.034 0.000 1.686 446 C CB 1.098 28.816 27.740 -0.036 0.000 2.135 446 C HN 2.275 nan 8.230 nan 0.000 0.476 447 G N 0.165 108.940 108.800 -0.041 0.000 2.582 447 G HA2 0.259 4.219 3.960 0.000 0.000 0.222 447 G HA3 0.259 4.219 3.960 0.000 0.000 0.222 447 G C 0.553 175.435 174.900 -0.031 0.000 1.311 447 G CA 0.084 45.159 45.100 -0.041 0.000 0.915 447 G HN 1.501 nan 8.290 nan 0.000 0.528 448 G N -1.148 107.636 108.800 -0.026 0.000 2.426 448 G HA2 0.285 4.245 3.960 0.000 0.000 0.214 448 G HA3 0.285 4.245 3.960 0.000 0.000 0.214 448 G C 1.846 176.736 174.900 -0.016 0.000 1.156 448 G CA 1.353 46.443 45.100 -0.016 0.000 0.802 448 G HN 0.621 nan 8.290 nan 0.000 0.534 449 L N 1.259 122.465 121.223 -0.029 0.000 2.043 449 L HA -0.056 4.284 4.340 0.000 0.000 0.212 449 L C 0.083 176.907 176.870 -0.076 0.000 1.075 449 L CA 1.889 56.704 54.840 -0.042 0.000 0.752 449 L CB -1.958 40.064 42.059 -0.060 0.000 0.891 449 L HN 0.160 nan 8.230 nan 0.000 0.432 450 P HA -0.133 nan 4.420 nan 0.000 0.220 450 P C 1.620 178.921 177.300 0.003 0.000 1.148 450 P CA 1.010 64.045 63.100 -0.109 0.000 0.803 450 P CB 0.098 31.744 31.700 -0.090 0.000 0.782 451 Q N -0.791 119.030 119.800 0.035 0.000 2.204 451 Q HA -0.018 4.322 4.340 0.000 0.000 0.198 451 Q C 1.946 178.016 176.000 0.118 0.000 0.946 451 Q CA 1.067 56.928 55.803 0.096 0.000 0.859 451 Q CB -0.526 28.241 28.738 0.049 0.000 0.946 451 Q HN 0.255 nan 8.270 nan 0.000 0.474 452 K N 0.495 120.932 120.400 0.061 0.000 2.352 452 K HA 0.009 4.329 4.320 0.000 0.000 0.194 452 K C -0.129 176.499 176.600 0.046 0.000 1.038 452 K CA 0.286 56.593 56.287 0.035 0.000 1.023 452 K CB 0.497 32.993 32.500 -0.008 0.000 0.840 452 K HN -0.034 nan 8.250 nan 0.000 0.519 453 N N 0.960 119.702 118.700 0.069 0.000 2.690 453 N HA 0.098 4.838 4.740 0.000 0.000 0.255 453 N C -0.010 175.534 175.510 0.056 0.000 1.195 453 N CA -0.226 52.846 53.050 0.038 0.000 0.790 453 N CB 0.330 38.785 38.487 -0.053 0.000 1.216 453 N HN 0.129 nan 8.380 nan 0.000 0.528 454 H N 0.766 119.803 119.070 -0.055 0.000 2.423 454 H HA -0.112 4.444 4.556 0.000 0.000 0.297 454 H C 1.642 176.892 175.328 -0.131 0.000 1.075 454 H CA 0.778 56.795 56.048 -0.051 0.000 1.342 454 H CB 0.768 30.634 29.762 0.173 0.000 1.395 454 H HN 0.315 nan 8.280 nan 0.000 0.530 455 L N 1.298 122.556 121.223 0.059 0.000 2.012 455 L HA -0.182 4.158 4.340 0.000 0.000 0.210 455 L C 2.194 178.998 176.870 -0.111 0.000 1.073 455 L CA 1.326 56.167 54.840 0.002 0.000 0.748 455 L CB -0.913 41.156 42.059 0.016 0.000 0.891 455 L HN 0.261 nan 8.230 nan 0.000 0.431 456 L N -0.975 120.136 121.223 -0.186 0.000 2.079 456 L HA -0.211 4.129 4.340 0.000 0.000 0.210 456 L C 2.396 179.079 176.870 -0.311 0.000 1.081 456 L CA 1.797 56.491 54.840 -0.243 0.000 0.752 456 L CB -0.479 41.391 42.059 -0.315 0.000 0.896 456 L HN 0.396 nan 8.230 nan 0.000 0.433 457 M N -0.735 118.557 119.600 -0.512 0.000 2.175 457 M HA -0.204 4.276 4.480 0.000 0.000 0.264 457 M C 2.154 178.124 176.300 -0.550 0.000 1.063 457 M CA 1.501 56.320 55.300 -0.801 0.000 1.119 457 M CB -1.209 30.378 32.600 -1.688 0.000 1.377 457 M HN 0.292 nan 8.290 nan 0.000 0.415 458 Q N 0.699 120.289 119.800 -0.351 0.000 2.123 458 Q HA 0.021 4.361 4.340 0.000 0.000 0.199 458 Q C 1.845 177.862 176.000 0.028 0.000 0.966 458 Q CA 1.396 57.191 55.803 -0.013 0.000 0.845 458 Q CB -0.317 28.505 28.738 0.140 0.000 0.907 458 Q HN 0.554 nan 8.270 nan 0.000 0.439 459 I N -0.513 120.041 120.570 -0.027 0.000 2.226 459 I HA -0.235 3.935 4.170 0.000 0.000 0.245 459 I C 1.743 177.741 176.117 -0.197 0.000 1.100 459 I CA 1.019 62.240 61.300 -0.131 0.000 1.374 459 I CB -0.306 37.576 38.000 -0.197 0.000 1.057 459 I HN 0.184 nan 8.210 nan 0.000 0.413 460 F N 0.913 120.679 119.950 -0.306 0.000 2.126 460 F HA -0.287 4.240 4.527 0.000 0.000 0.299 460 F C 2.651 178.336 175.800 -0.192 0.000 1.096 460 F CA 1.254 59.096 58.000 -0.263 0.000 1.255 460 F CB -0.320 38.550 39.000 -0.216 0.000 0.997 460 F HN 0.034 nan 8.300 nan 0.000 0.479 461 A N 0.101 122.951 122.820 0.049 0.000 1.865 461 A HA -0.226 4.094 4.320 0.000 0.000 0.217 461 A C 1.894 179.491 177.584 0.022 0.000 1.191 461 A CA 2.157 54.221 52.037 0.045 0.000 0.623 461 A CB -0.870 18.191 19.000 0.101 0.000 0.826 461 A HN 0.306 nan 8.150 nan 0.000 0.444 462 D N -0.424 120.006 120.400 0.049 0.000 2.144 462 D HA -0.079 4.561 4.640 0.000 0.000 0.200 462 D C 2.035 178.369 176.300 0.056 0.000 0.978 462 D CA 1.359 55.444 54.000 0.142 0.000 0.833 462 D CB -0.375 40.656 40.800 0.384 0.000 0.961 462 D HN 0.245 nan 8.370 nan 0.000 0.470 463 V N 1.098 120.878 119.914 -0.223 0.000 2.407 463 V HA -0.149 3.971 4.120 0.000 0.000 0.245 463 V C 2.602 178.561 176.094 -0.226 0.000 1.041 463 V CA 2.062 64.186 62.300 -0.293 0.000 1.040 463 V CB -0.567 30.885 31.823 -0.618 0.000 0.671 463 V HN 0.359 nan 8.190 nan 0.000 0.455 464 T N -3.123 111.297 114.554 -0.222 0.000 3.081 464 T HA 0.009 4.359 4.350 0.000 0.000 0.255 464 T C 1.102 175.732 174.700 -0.117 0.000 1.113 464 T CA 0.608 62.593 62.100 -0.192 0.000 1.082 464 T CB -0.416 68.357 68.868 -0.158 0.000 0.939 464 T HN 0.390 nan 8.240 nan 0.000 0.506 465 N N 0.931 119.592 118.700 -0.065 0.000 2.740 465 N HA -0.170 4.570 4.740 0.000 0.000 0.248 465 N C -0.577 174.916 175.510 -0.029 0.000 1.062 465 N CA 0.494 53.527 53.050 -0.029 0.000 0.704 465 N CB -1.340 37.127 38.487 -0.033 0.000 0.968 465 N HN 0.703 nan 8.380 nan 0.000 0.547 466 R N -0.026 120.462 120.500 -0.021 0.000 2.673 466 R HA 0.325 4.665 4.340 0.000 0.000 0.281 466 R C -0.568 175.731 176.300 -0.002 0.000 0.991 466 R CA -0.798 55.295 56.100 -0.012 0.000 0.896 466 R CB 1.359 31.648 30.300 -0.018 0.000 1.201 466 R HN 0.365 nan 8.270 nan 0.000 0.457 467 E N 2.920 123.112 120.200 -0.013 0.000 2.398 467 E HA 0.148 4.498 4.350 0.000 0.000 0.263 467 E C -0.860 175.709 176.600 -0.051 0.000 1.046 467 E CA -0.059 56.328 56.400 -0.021 0.000 0.908 467 E CB 0.667 30.340 29.700 -0.044 0.000 0.963 467 E HN 0.390 nan 8.360 nan 0.000 0.431 468 I N 3.959 124.522 120.570 -0.012 0.000 2.439 468 I HA 0.268 4.439 4.170 0.000 0.000 0.283 468 I C -0.407 175.692 176.117 -0.031 0.000 1.023 468 I CA -0.779 60.502 61.300 -0.032 0.000 1.100 468 I CB 1.658 39.689 38.000 0.052 0.000 1.238 468 I HN 0.393 nan 8.210 nan 0.000 0.445 469 K N 4.643 124.909 120.400 -0.223 0.000 2.118 469 K HA 0.671 4.991 4.320 0.000 0.000 0.267 469 K C -0.801 175.789 176.600 -0.016 0.000 0.991 469 K CA -0.603 55.589 56.287 -0.159 0.000 0.916 469 K CB 2.205 34.516 32.500 -0.316 0.000 1.041 469 K HN 0.273 nan 8.250 nan 0.000 0.455 470 V N 1.843 121.784 119.914 0.045 0.000 2.581 470 V HA 0.407 4.527 4.120 0.000 0.000 0.303 470 V C -0.070 176.065 176.094 0.068 0.000 1.041 470 V CA -1.287 61.054 62.300 0.069 0.000 0.907 470 V CB 1.615 33.492 31.823 0.090 0.000 0.994 470 V HN 0.946 nan 8.190 nan 0.000 0.442 471 A N 2.804 125.661 122.820 0.061 0.000 2.546 471 A HA 0.487 4.807 4.320 0.000 0.000 0.243 471 A C 1.244 178.847 177.584 0.032 0.000 1.063 471 A CA 0.629 52.694 52.037 0.046 0.000 0.757 471 A CB 0.244 19.259 19.000 0.025 0.000 0.991 471 A HN 1.432 nan 8.150 nan 0.000 0.503 472 A N 2.415 125.250 122.820 0.026 0.000 2.115 472 A HA 0.337 4.657 4.320 0.000 0.000 0.211 472 A C 1.464 179.056 177.584 0.013 0.000 1.169 472 A CA 0.875 52.923 52.037 0.018 0.000 0.787 472 A CB -0.600 18.409 19.000 0.015 0.000 0.858 472 A HN 1.363 nan 8.150 nan 0.000 0.474 473 S N 0.144 115.849 115.700 0.009 0.000 2.614 473 S HA 0.290 4.760 4.470 0.000 0.000 0.265 473 S C 0.743 175.346 174.600 0.004 0.000 1.303 473 S CA 0.114 58.317 58.200 0.005 0.000 1.000 473 S CB 1.063 64.264 63.200 0.000 0.000 0.935 473 S HN 0.522 nan 8.310 nan 0.000 0.551 474 K N -0.433 119.968 120.400 0.002 0.000 2.334 474 K HA 0.147 4.467 4.320 0.000 0.000 0.195 474 K C -0.027 176.569 176.600 -0.007 0.000 1.045 474 K CA 0.108 56.394 56.287 -0.002 0.000 1.004 474 K CB 0.083 32.581 32.500 -0.003 0.000 0.837 474 K HN 0.447 nan 8.250 nan 0.000 0.510 475 Q N 1.677 121.473 119.800 -0.007 0.000 2.965 475 Q HA 0.186 4.526 4.340 0.000 0.000 0.288 475 Q C -0.134 175.863 176.000 -0.005 0.000 0.974 475 Q CA -0.104 55.693 55.803 -0.010 0.000 0.849 475 Q CB 1.526 30.257 28.738 -0.012 0.000 1.280 475 Q HN 0.126 nan 8.270 nan 0.000 0.441 476 T N 1.050 115.600 114.554 -0.007 0.000 2.635 476 T HA -0.132 4.218 4.350 0.000 0.000 0.267 476 T C -0.900 173.801 174.700 0.002 0.000 1.040 476 T CA 1.642 63.738 62.100 -0.006 0.000 1.156 476 T CB -0.716 68.146 68.868 -0.011 0.000 0.863 476 T HN 0.319 nan 8.240 nan 0.000 0.430 477 P HA 0.002 nan 4.420 nan 0.000 0.215 477 P C 1.568 178.894 177.300 0.042 0.000 1.153 477 P CA 1.308 64.423 63.100 0.025 0.000 0.853 477 P CB -0.234 31.475 31.700 0.015 0.000 0.788 478 A N -0.523 122.312 122.820 0.024 0.000 1.908 478 A HA -0.198 4.122 4.320 0.000 0.000 0.218 478 A C 2.144 179.753 177.584 0.041 0.000 1.181 478 A CA 1.607 53.662 52.037 0.030 0.000 0.627 478 A CB -1.723 17.281 19.000 0.007 0.000 0.818 478 A HN 0.175 nan 8.150 nan 0.000 0.445 479 L N 0.115 121.353 121.223 0.025 0.000 2.083 479 L HA -0.026 4.314 4.340 0.000 0.000 0.209 479 L C 2.335 179.212 176.870 0.012 0.000 1.083 479 L CA 2.282 57.131 54.840 0.016 0.000 0.752 479 L CB -1.032 41.026 42.059 -0.003 0.000 0.899 479 L HN 0.294 nan 8.230 nan 0.000 0.433 480 G N -0.941 107.875 108.800 0.027 0.000 2.433 480 G HA2 -0.274 3.686 3.960 0.000 0.000 0.216 480 G HA3 -0.274 3.686 3.960 0.000 0.000 0.216 480 G C 1.622 176.612 174.900 0.150 0.000 1.186 480 G CA 0.895 46.020 45.100 0.041 0.000 0.779 480 G HN 0.633 nan 8.290 nan 0.000 0.543 481 A N 1.109 124.045 122.820 0.194 0.000 1.940 481 A HA 0.178 4.498 4.320 0.000 0.000 0.219 481 A C 2.799 180.504 177.584 0.202 0.000 1.176 481 A CA 2.485 54.667 52.037 0.242 0.000 0.631 481 A CB -0.773 18.330 19.000 0.171 0.000 0.814 481 A HN 0.857 nan 8.150 nan 0.000 0.446 482 A N -0.792 122.102 122.820 0.124 0.000 1.898 482 A HA -0.064 4.256 4.320 0.000 0.000 0.216 482 A C 2.244 179.878 177.584 0.084 0.000 1.181 482 A CA 1.681 53.779 52.037 0.101 0.000 0.620 482 A CB -0.503 18.542 19.000 0.075 0.000 0.819 482 A HN 0.529 nan 8.150 nan 0.000 0.442 483 M N -1.898 117.712 119.600 0.016 0.000 2.117 483 M HA -0.112 4.368 4.480 0.000 0.000 0.262 483 M C 1.920 178.183 176.300 -0.062 0.000 1.065 483 M CA 1.548 56.797 55.300 -0.084 0.000 1.114 483 M CB -0.427 32.025 32.600 -0.246 0.000 1.361 483 M HN 0.437 nan 8.290 nan 0.000 0.408 484 F N 0.350 120.325 119.950 0.041 0.000 2.186 484 F HA -0.101 4.426 4.527 0.000 0.000 0.299 484 F C 2.617 178.449 175.800 0.054 0.000 1.090 484 F CA 1.271 59.298 58.000 0.045 0.000 1.307 484 F CB -0.964 38.061 39.000 0.041 0.000 1.019 484 F HN 0.102 nan 8.300 nan 0.000 0.489 485 A N -0.277 122.688 122.820 0.241 0.000 1.940 485 A HA -0.232 4.088 4.320 0.000 0.000 0.219 485 A C 2.415 180.082 177.584 0.139 0.000 1.176 485 A CA 2.190 54.325 52.037 0.163 0.000 0.631 485 A CB -1.206 17.874 19.000 0.133 0.000 0.814 485 A HN 0.416 nan 8.150 nan 0.000 0.446 486 S N -0.387 115.399 115.700 0.143 0.000 2.368 486 S HA -0.116 4.354 4.470 0.000 0.000 0.224 486 S C 1.764 176.460 174.600 0.160 0.000 1.029 486 S CA 1.458 59.750 58.200 0.154 0.000 0.988 486 S CB -0.936 62.404 63.200 0.234 0.000 0.838 486 S HN 0.289 nan 8.310 nan 0.000 0.462 487 V N 2.641 122.659 119.914 0.172 0.000 2.407 487 V HA -0.080 4.040 4.120 0.000 0.000 0.248 487 V C 3.060 179.232 176.094 0.131 0.000 1.055 487 V CA 1.620 64.020 62.300 0.165 0.000 1.049 487 V CB -1.505 30.423 31.823 0.176 0.000 0.662 487 V HN 0.698 nan 8.190 nan 0.000 0.455 488 A N -0.526 122.373 122.820 0.132 0.000 2.209 488 A HA 0.260 4.580 4.320 0.000 0.000 0.212 488 A C 1.998 179.618 177.584 0.059 0.000 1.158 488 A CA 1.332 53.423 52.037 0.090 0.000 0.742 488 A CB -0.315 18.737 19.000 0.087 0.000 0.790 488 A HN 0.587 nan 8.150 nan 0.000 0.472 489 A N -1.271 121.583 122.820 0.057 0.000 2.470 489 A HA 0.521 4.841 4.320 0.000 0.000 0.251 489 A C 1.277 178.866 177.584 0.008 0.000 1.245 489 A CA 0.762 52.816 52.037 0.029 0.000 0.932 489 A CB -0.861 18.155 19.000 0.027 0.000 1.037 489 A HN 1.924 nan 8.150 nan 0.000 0.522 490 G N -1.587 107.224 108.800 0.018 0.000 2.939 490 G HA2 0.114 4.074 3.960 0.000 0.000 0.278 490 G HA3 0.114 4.074 3.960 0.000 0.000 0.278 490 G C 0.820 175.686 174.900 -0.057 0.000 1.487 490 G CA -0.072 45.026 45.100 -0.004 0.000 0.935 490 G HN 1.369 nan 8.290 nan 0.000 0.553 491 S N -0.695 114.962 115.700 -0.071 0.000 2.562 491 S HA 0.286 4.756 4.470 0.000 0.000 0.221 491 S C 1.797 176.334 174.600 -0.105 0.000 0.975 491 S CA 1.629 59.749 58.200 -0.132 0.000 0.918 491 S CB -0.063 63.073 63.200 -0.106 0.000 0.772 491 S HN 1.087 nan 8.310 nan 0.000 0.531 492 E N 0.966 121.125 120.200 -0.068 0.000 2.152 492 E HA -0.046 4.304 4.350 0.000 0.000 0.192 492 E C 1.160 177.725 176.600 -0.059 0.000 0.983 492 E CA 1.558 57.926 56.400 -0.054 0.000 0.818 492 E CB 0.079 29.758 29.700 -0.035 0.000 0.758 492 E HN 0.505 nan 8.360 nan 0.000 0.467 493 V N -2.903 116.972 119.914 -0.064 0.000 2.988 493 V HA 0.594 4.714 4.120 0.000 0.000 0.356 493 V C 0.404 176.450 176.094 -0.080 0.000 1.380 493 V CA -0.191 62.074 62.300 -0.059 0.000 1.184 493 V CB 0.058 31.860 31.823 -0.037 0.000 1.204 493 V HN 0.212 nan 8.190 nan 0.000 0.530 494 G N -0.846 107.880 108.800 -0.124 0.000 2.898 494 G HA2 0.436 4.396 3.960 0.000 0.000 0.267 494 G HA3 0.436 4.396 3.960 0.000 0.000 0.267 494 G C 0.170 174.965 174.900 -0.175 0.000 1.061 494 G CA -0.047 44.954 45.100 -0.164 0.000 1.230 494 G HN 1.989 nan 8.290 nan 0.000 0.569 495 G N -0.152 108.468 108.800 -0.300 0.000 2.435 495 G HA2 0.738 4.698 3.960 0.000 0.000 0.296 495 G HA3 0.738 4.698 3.960 0.000 0.000 0.296 495 G C -1.344 173.218 174.900 -0.564 0.000 1.240 495 G CA -0.442 44.509 45.100 -0.249 0.000 0.872 495 G HN 0.831 nan 8.290 nan 0.000 0.480 496 Y N -0.583 119.713 120.300 -0.007 0.000 2.602 496 Y HA 0.486 5.036 4.550 0.000 0.000 0.342 496 Y C 0.436 176.337 175.900 0.002 0.000 1.029 496 Y CA -0.784 57.311 58.100 -0.009 0.000 1.080 496 Y CB 2.250 40.699 38.460 -0.019 0.000 1.284 496 Y HN 0.390 nan 8.280 nan 0.000 0.485 497 D N 0.115 120.604 120.400 0.148 0.000 2.350 497 D HA 0.079 4.719 4.640 0.000 0.000 0.213 497 D C -0.230 176.126 176.300 0.094 0.000 1.031 497 D CA 0.653 54.706 54.000 0.087 0.000 0.861 497 D CB 0.358 41.191 40.800 0.055 0.000 0.926 497 D HN 0.424 nan 8.370 nan 0.000 0.520 498 S N -0.991 114.782 115.700 0.121 0.000 2.587 498 S HA 0.239 4.709 4.470 0.000 0.000 0.269 498 S C 0.251 174.870 174.600 0.032 0.000 1.154 498 S CA -0.756 57.491 58.200 0.078 0.000 0.824 498 S CB 1.011 64.243 63.200 0.054 0.000 1.118 498 S HN -0.151 nan 8.310 nan 0.000 0.462 499 I N 1.232 121.795 120.570 -0.012 0.000 2.830 499 I HA 0.115 4.285 4.170 0.000 0.000 0.263 499 I C 1.896 177.921 176.117 -0.153 0.000 1.230 499 I CA 1.319 62.528 61.300 -0.151 0.000 1.480 499 I CB -0.527 37.335 38.000 -0.230 0.000 1.095 499 I HN 0.818 nan 8.210 nan 0.000 0.455 500 E N 0.538 120.697 120.200 -0.068 0.000 2.028 500 E HA -0.184 4.166 4.350 0.000 0.000 0.191 500 E C 2.101 178.638 176.600 -0.105 0.000 0.988 500 E CA 1.541 57.905 56.400 -0.059 0.000 0.799 500 E CB -0.208 29.492 29.700 0.001 0.000 0.755 500 E HN 0.489 nan 8.360 nan 0.000 0.447 501 E N 0.365 120.520 120.200 -0.074 0.000 2.058 501 E HA -0.236 4.114 4.350 0.000 0.000 0.194 501 E C 2.138 178.492 176.600 -0.411 0.000 0.997 501 E CA 1.036 57.386 56.400 -0.082 0.000 0.801 501 E CB -0.260 29.524 29.700 0.141 0.000 0.746 501 E HN 0.261 nan 8.360 nan 0.000 0.450 502 A N 1.578 123.992 122.820 -0.677 0.000 1.917 502 A HA -0.180 4.140 4.320 0.000 0.000 0.219 502 A C 2.381 179.599 177.584 -0.611 0.000 1.182 502 A CA 1.960 53.309 52.037 -1.146 0.000 0.633 502 A CB -0.596 18.005 19.000 -0.665 0.000 0.819 502 A HN 0.305 nan 8.150 nan 0.000 0.448 503 A N -0.820 121.776 122.820 -0.372 0.000 2.067 503 A HA -0.017 4.303 4.320 0.000 0.000 0.217 503 A C 1.891 179.358 177.584 -0.194 0.000 1.156 503 A CA 1.248 53.133 52.037 -0.253 0.000 0.683 503 A CB -0.231 18.645 19.000 -0.207 0.000 0.808 503 A HN 0.353 nan 8.150 nan 0.000 0.455 504 K N -0.075 120.211 120.400 -0.190 0.000 2.360 504 K HA -0.069 4.251 4.320 0.000 0.000 0.201 504 K C 1.119 177.658 176.600 -0.102 0.000 1.046 504 K CA 1.309 57.528 56.287 -0.114 0.000 0.945 504 K CB -0.052 32.401 32.500 -0.079 0.000 0.750 504 K HN 0.523 nan 8.250 nan 0.000 0.464 505 K N -1.338 118.968 120.400 -0.157 0.000 2.511 505 K HA 0.293 4.613 4.320 0.000 0.000 0.209 505 K C 1.690 178.232 176.600 -0.097 0.000 1.301 505 K CA -0.075 56.152 56.287 -0.100 0.000 0.967 505 K CB 0.607 33.075 32.500 -0.053 0.000 1.109 505 K HN -0.086 nan 8.250 nan 0.000 0.561 506 M N 0.292 119.799 119.600 -0.155 0.000 2.514 506 M HA 0.148 4.628 4.480 0.000 0.000 0.258 506 M C 0.857 177.102 176.300 -0.093 0.000 1.159 506 M CA 0.036 55.270 55.300 -0.110 0.000 1.116 506 M CB 0.841 33.359 32.600 -0.137 0.000 1.333 506 M HN 0.046 nan 8.290 nan 0.000 0.487 507 G N 2.398 111.130 108.800 -0.114 0.000 2.298 507 G HA2 0.153 4.113 3.960 0.000 0.000 0.263 507 G HA3 0.153 4.113 3.960 0.000 0.000 0.263 507 G C -0.308 174.561 174.900 -0.051 0.000 1.229 507 G CA -0.230 44.813 45.100 -0.094 0.000 0.976 507 G HN 0.255 nan 8.290 nan 0.000 0.459 508 R N 1.999 122.480 120.500 -0.032 0.000 2.295 508 R HA 0.449 4.789 4.340 0.000 0.000 0.324 508 R C -1.039 175.271 176.300 0.016 0.000 0.968 508 R CA -0.553 55.543 56.100 -0.007 0.000 0.837 508 R CB 2.054 32.351 30.300 -0.004 0.000 1.133 508 R HN 0.311 nan 8.270 nan 0.000 0.450 509 V N 3.173 123.105 119.914 0.031 0.000 2.686 509 V HA 0.297 4.417 4.120 0.000 0.000 0.306 509 V C 0.074 176.185 176.094 0.030 0.000 1.065 509 V CA -1.178 61.157 62.300 0.058 0.000 0.894 509 V CB 2.505 34.398 31.823 0.116 0.000 1.004 509 V HN 0.592 nan 8.190 nan 0.000 0.424 510 K N 1.872 122.284 120.400 0.019 0.000 2.436 510 K HA 0.074 4.394 4.320 0.000 0.000 0.275 510 K C 0.469 177.053 176.600 -0.027 0.000 0.999 510 K CA -0.063 56.220 56.287 -0.007 0.000 0.980 510 K CB 0.764 33.254 32.500 -0.016 0.000 0.919 510 K HN 0.671 nan 8.250 nan 0.000 0.484 511 D N 1.498 121.877 120.400 -0.034 0.000 2.178 511 D HA -0.106 4.534 4.640 0.000 0.000 0.201 511 D C -0.080 176.170 176.300 -0.083 0.000 0.980 511 D CA 1.266 55.239 54.000 -0.045 0.000 0.842 511 D CB 0.317 41.094 40.800 -0.037 0.000 0.948 511 D HN 0.338 nan 8.370 nan 0.000 0.472 512 E N 0.479 120.611 120.200 -0.114 0.000 2.223 512 E HA 0.160 4.510 4.350 0.000 0.000 0.282 512 E C 0.111 176.538 176.600 -0.288 0.000 1.046 512 E CA 0.066 56.347 56.400 -0.198 0.000 0.857 512 E CB 1.111 30.682 29.700 -0.215 0.000 1.055 512 E HN 0.215 nan 8.360 nan 0.000 0.409 513 T N -0.189 114.177 114.554 -0.313 0.000 2.924 513 T HA 0.611 4.961 4.350 0.000 0.000 0.291 513 T C -0.277 174.165 174.700 -0.430 0.000 1.045 513 T CA -0.795 61.120 62.100 -0.308 0.000 1.015 513 T CB 0.576 69.356 68.868 -0.146 0.000 1.103 513 T HN 0.135 nan 8.240 nan 0.000 0.496 514 F N 1.450 121.345 119.950 -0.092 0.000 2.411 514 F HA 0.524 5.051 4.527 0.000 0.000 0.355 514 F C 0.913 176.681 175.800 -0.053 0.000 1.117 514 F CA -0.718 57.241 58.000 -0.068 0.000 1.139 514 F CB 1.243 40.198 39.000 -0.075 0.000 1.120 514 F HN 0.381 nan 8.300 nan 0.000 0.493 515 K N 4.862 125.314 120.400 0.086 0.000 2.207 515 K HA 0.420 4.740 4.320 0.000 0.000 0.255 515 K C -2.639 174.001 176.600 0.067 0.000 0.941 515 K CA -2.048 54.267 56.287 0.046 0.000 0.825 515 K CB 1.518 34.017 32.500 -0.003 0.000 1.119 515 K HN 0.252 nan 8.250 nan 0.000 0.430 516 P HA 0.092 nan 4.420 nan 0.000 0.271 516 P C -0.569 176.751 177.300 0.034 0.000 1.220 516 P CA 0.096 63.233 63.100 0.062 0.000 0.768 516 P CB 0.454 32.184 31.700 0.049 0.000 0.848 517 I N 6.619 127.206 120.570 0.028 0.000 2.294 517 I HA 0.084 4.254 4.170 0.000 0.000 0.295 517 I C -1.148 174.938 176.117 -0.052 0.000 1.098 517 I CA -2.168 59.081 61.300 -0.086 0.000 1.277 517 I CB 0.734 38.542 38.000 -0.319 0.000 1.434 517 I HN 0.194 nan 8.210 nan 0.000 0.498 518 P HA -0.329 nan 4.420 nan 0.000 0.227 518 P C 1.358 178.670 177.300 0.020 0.000 1.141 518 P CA 1.749 64.848 63.100 -0.002 0.000 0.964 518 P CB 0.009 31.699 31.700 -0.017 0.000 0.784 519 E N -1.961 118.236 120.200 -0.006 0.000 2.150 519 E HA -0.235 4.115 4.350 0.000 0.000 0.193 519 E C 1.751 178.432 176.600 0.135 0.000 0.985 519 E CA 1.455 57.880 56.400 0.042 0.000 0.814 519 E CB -1.244 28.473 29.700 0.028 0.000 0.752 519 E HN 0.404 nan 8.360 nan 0.000 0.466 520 H N 1.557 120.625 119.070 -0.003 0.000 2.326 520 H HA -0.058 4.498 4.556 0.000 0.000 0.301 520 H C 2.502 177.856 175.328 0.045 0.000 1.081 520 H CA 1.792 57.826 56.048 -0.023 0.000 1.334 520 H CB -0.742 29.068 29.762 0.080 0.000 1.385 520 H HN 0.242 nan 8.280 nan 0.000 0.504 521 V N -0.526 119.534 119.914 0.244 0.000 2.568 521 V HA -0.171 3.949 4.120 0.000 0.000 0.253 521 V C 2.314 178.495 176.094 0.146 0.000 1.072 521 V CA 1.873 64.299 62.300 0.210 0.000 1.084 521 V CB -1.179 30.717 31.823 0.122 0.000 0.676 521 V HN 0.398 nan 8.190 nan 0.000 0.469 522 A N 0.655 123.529 122.820 0.090 0.000 1.897 522 A HA 0.027 4.347 4.320 0.000 0.000 0.215 522 A C 2.187 179.792 177.584 0.035 0.000 1.181 522 A CA 1.855 53.926 52.037 0.055 0.000 0.620 522 A CB -0.510 18.511 19.000 0.035 0.000 0.821 522 A HN 0.506 nan 8.150 nan 0.000 0.443 523 I N -1.368 119.188 120.570 -0.024 0.000 2.202 523 I HA -0.188 3.982 4.170 0.000 0.000 0.242 523 I C 2.290 178.375 176.117 -0.054 0.000 1.091 523 I CA 1.343 62.579 61.300 -0.108 0.000 1.368 523 I CB -1.716 36.116 38.000 -0.280 0.000 1.058 523 I HN 0.356 nan 8.210 nan 0.000 0.410 524 Y N 1.285 121.644 120.300 0.098 0.000 2.352 524 Y HA -0.192 4.358 4.550 0.000 0.000 0.292 524 Y C 2.599 178.595 175.900 0.159 0.000 1.136 524 Y CA 1.172 59.375 58.100 0.171 0.000 1.227 524 Y CB -0.642 37.912 38.460 0.157 0.000 0.991 524 Y HN 0.223 nan 8.280 nan 0.000 0.545 525 E N 0.669 121.010 120.200 0.234 0.000 2.153 525 E HA -0.171 4.179 4.350 0.000 0.000 0.194 525 E C 1.856 178.542 176.600 0.144 0.000 0.988 525 E CA 1.311 57.814 56.400 0.171 0.000 0.811 525 E CB 0.039 29.802 29.700 0.104 0.000 0.746 525 E HN 0.131 nan 8.360 nan 0.000 0.466 526 K N -0.154 120.307 120.400 0.101 0.000 2.001 526 K HA 0.056 4.376 4.320 0.000 0.000 0.208 526 K C 2.091 178.708 176.600 0.029 0.000 1.048 526 K CA 1.245 57.561 56.287 0.048 0.000 0.932 526 K CB -0.425 32.089 32.500 0.022 0.000 0.715 526 K HN 0.137 nan 8.250 nan 0.000 0.437 527 L N -0.464 120.801 121.223 0.071 0.000 2.042 527 L HA -0.220 4.120 4.340 0.000 0.000 0.210 527 L C 2.259 178.951 176.870 -0.298 0.000 1.076 527 L CA 1.359 56.199 54.840 0.000 0.000 0.749 527 L CB -0.512 41.713 42.059 0.276 0.000 0.893 527 L HN 0.231 nan 8.230 nan 0.000 0.432 528 Y N 1.018 121.074 120.300 -0.407 0.000 2.165 528 Y HA -0.299 4.251 4.550 0.000 0.000 0.286 528 Y C 2.783 178.538 175.900 -0.242 0.000 1.155 528 Y CA 1.566 59.329 58.100 -0.562 0.000 1.164 528 Y CB -0.193 38.143 38.460 -0.206 0.000 0.978 528 Y HN 0.180 nan 8.280 nan 0.000 0.513 529 Q N 0.366 120.049 119.800 -0.194 0.000 2.124 529 Q HA -0.173 4.167 4.340 0.000 0.000 0.202 529 Q C 2.012 177.871 176.000 -0.235 0.000 0.977 529 Q CA 1.612 57.285 55.803 -0.216 0.000 0.850 529 Q CB -0.317 28.378 28.738 -0.071 0.000 0.901 529 Q HN 0.594 nan 8.270 nan 0.000 0.429 530 E N -0.335 119.746 120.200 -0.197 0.000 2.072 530 E HA -0.163 4.187 4.350 0.000 0.000 0.191 530 E C 1.872 178.361 176.600 -0.185 0.000 0.985 530 E CA 0.696 57.002 56.400 -0.157 0.000 0.801 530 E CB -0.460 29.173 29.700 -0.110 0.000 0.750 530 E HN 0.448 nan 8.360 nan 0.000 0.452 531 Y N 1.836 121.870 120.300 -0.442 0.000 2.128 531 Y HA -0.247 4.303 4.550 0.000 0.000 0.284 531 Y C 2.316 178.007 175.900 -0.349 0.000 1.154 531 Y CA 1.404 59.241 58.100 -0.437 0.000 1.149 531 Y CB -0.359 37.661 38.460 -0.733 0.000 0.976 531 Y HN -0.198 nan 8.280 nan 0.000 0.505 532 V N -0.160 119.477 119.914 -0.461 0.000 2.332 532 V HA -0.371 3.749 4.120 0.000 0.000 0.248 532 V C 2.285 178.256 176.094 -0.205 0.000 1.055 532 V CA 2.490 64.534 62.300 -0.428 0.000 1.038 532 V CB -1.203 30.341 31.823 -0.465 0.000 0.651 532 V HN 0.528 nan 8.190 nan 0.000 0.450 533 T N 0.489 114.937 114.554 -0.177 0.000 2.684 533 T HA -0.163 4.187 4.350 0.000 0.000 0.267 533 T C 1.838 176.507 174.700 -0.051 0.000 1.036 533 T CA 1.714 63.753 62.100 -0.101 0.000 1.148 533 T CB -0.306 68.490 68.868 -0.121 0.000 0.863 533 T HN 0.335 nan 8.240 nan 0.000 0.436 534 L N 0.193 121.371 121.223 -0.074 0.000 2.109 534 L HA -0.065 4.275 4.340 0.000 0.000 0.207 534 L C 2.694 179.649 176.870 0.141 0.000 1.086 534 L CA 1.176 56.044 54.840 0.045 0.000 0.760 534 L CB -0.747 41.355 42.059 0.072 0.000 0.910 534 L HN 0.404 nan 8.230 nan 0.000 0.437 535 H N 0.913 119.874 119.070 -0.180 0.000 2.352 535 H HA -0.204 4.352 4.556 0.000 0.000 0.299 535 H C 1.413 176.863 175.328 0.204 0.000 1.097 535 H CA 2.239 58.259 56.048 -0.047 0.000 1.311 535 H CB 0.141 29.727 29.762 -0.294 0.000 1.377 535 H HN 0.327 nan 8.280 nan 0.000 0.504 536 D N -0.392 120.182 120.400 0.290 0.000 2.162 536 D HA -0.114 4.526 4.640 0.000 0.000 0.203 536 D C 2.083 178.443 176.300 0.100 0.000 0.967 536 D CA 0.737 54.853 54.000 0.193 0.000 0.840 536 D CB -0.768 40.118 40.800 0.143 0.000 0.972 536 D HN 0.403 nan 8.370 nan 0.000 0.482 537 Y N 0.441 120.699 120.300 -0.069 0.000 2.145 537 Y HA -0.223 4.327 4.550 0.000 0.000 0.286 537 Y C 1.759 177.532 175.900 -0.212 0.000 1.145 537 Y CA 1.551 59.518 58.100 -0.223 0.000 1.148 537 Y CB -0.439 37.762 38.460 -0.431 0.000 0.981 537 Y HN -0.140 nan 8.280 nan 0.000 0.507 538 F N -0.964 118.984 119.950 -0.003 0.000 2.512 538 F HA 0.191 4.718 4.527 0.000 0.000 0.296 538 F C 2.336 178.158 175.800 0.035 0.000 1.110 538 F CA 1.084 59.069 58.000 -0.025 0.000 1.446 538 F CB -0.278 38.807 39.000 0.141 0.000 1.092 538 F HN 0.126 nan 8.300 nan 0.000 0.554 539 G N -1.095 107.826 108.800 0.202 0.000 3.274 539 G HA2 0.101 4.061 3.960 0.000 0.000 0.250 539 G HA3 0.101 4.061 3.960 0.000 0.000 0.250 539 G C 1.367 176.209 174.900 -0.097 0.000 1.024 539 G CA -0.212 44.869 45.100 -0.033 0.000 0.840 539 G HN 0.149 nan 8.290 nan 0.000 0.522 540 R N -0.250 120.218 120.500 -0.053 0.000 2.509 540 R HA 0.348 4.688 4.340 0.000 0.000 0.300 540 R C 1.467 177.731 176.300 -0.060 0.000 0.985 540 R CA 0.530 56.602 56.100 -0.047 0.000 1.092 540 R CB 0.891 31.192 30.300 0.001 0.000 1.237 540 R HN 0.329 nan 8.270 nan 0.000 0.546 541 G N 0.170 108.915 108.800 -0.092 0.000 2.699 541 G HA2 -0.291 3.669 3.960 0.000 0.000 0.198 541 G HA3 -0.291 3.669 3.960 0.000 0.000 0.198 541 G C 1.048 175.867 174.900 -0.134 0.000 1.033 541 G CA -0.007 45.035 45.100 -0.096 0.000 0.728 541 G HN 0.273 nan 8.290 nan 0.000 0.484 542 A N 0.272 122.988 122.820 -0.173 0.000 1.892 542 A HA 0.152 4.472 4.320 0.000 0.000 0.218 542 A C 1.194 178.576 177.584 -0.337 0.000 1.188 542 A CA 2.395 54.305 52.037 -0.212 0.000 0.631 542 A CB -0.234 18.668 19.000 -0.164 0.000 0.822 542 A HN 1.072 nan 8.150 nan 0.000 0.447 543 N N -0.450 117.912 118.700 -0.563 0.000 2.558 543 N HA 0.292 5.032 4.740 0.000 0.000 0.285 543 N C -1.955 173.393 175.510 -0.270 0.000 1.112 543 N CA -0.473 52.286 53.050 -0.484 0.000 0.857 543 N CB 1.290 39.276 38.487 -0.835 0.000 1.376 543 N HN -0.002 nan 8.380 nan 0.000 0.526 544 D N 2.419 122.740 120.400 -0.132 0.000 2.538 544 D HA 0.033 4.673 4.640 0.000 0.000 0.234 544 D C 1.680 177.973 176.300 -0.012 0.000 1.191 544 D CA -0.037 53.928 54.000 -0.058 0.000 0.828 544 D CB 0.397 41.160 40.800 -0.062 0.000 0.981 544 D HN 0.351 nan 8.370 nan 0.000 0.490 545 V N 0.148 120.075 119.914 0.021 0.000 2.453 545 V HA -0.329 3.791 4.120 0.000 0.000 0.252 545 V C 1.840 177.954 176.094 0.034 0.000 1.068 545 V CA 1.726 64.054 62.300 0.048 0.000 1.070 545 V CB -0.234 31.657 31.823 0.112 0.000 0.664 545 V HN 0.306 nan 8.190 nan 0.000 0.461 546 M N -0.578 119.051 119.600 0.047 0.000 2.080 546 M HA -0.243 4.237 4.480 0.000 0.000 0.260 546 M C 2.260 178.545 176.300 -0.024 0.000 1.068 546 M CA 2.581 57.878 55.300 -0.004 0.000 1.109 546 M CB -0.500 32.106 32.600 0.011 0.000 1.342 546 M HN 0.267 nan 8.290 nan 0.000 0.405 547 K N -0.110 120.276 120.400 -0.024 0.000 2.026 547 K HA -0.117 4.203 4.320 0.000 0.000 0.208 547 K C 2.030 178.610 176.600 -0.033 0.000 1.048 547 K CA 1.307 57.572 56.287 -0.038 0.000 0.929 547 K CB -0.193 32.281 32.500 -0.043 0.000 0.713 547 K HN 0.316 nan 8.250 nan 0.000 0.439 548 R N 0.315 120.800 120.500 -0.024 0.000 2.120 548 R HA -0.089 4.251 4.340 0.000 0.000 0.234 548 R C 2.120 178.407 176.300 -0.021 0.000 1.123 548 R CA 0.770 56.857 56.100 -0.021 0.000 0.975 548 R CB -0.292 29.999 30.300 -0.015 0.000 0.866 548 R HN 0.072 nan 8.270 nan 0.000 0.446 549 L N 1.236 122.446 121.223 -0.022 0.000 2.093 549 L HA -0.101 4.239 4.340 0.000 0.000 0.208 549 L C 2.137 178.985 176.870 -0.037 0.000 1.085 549 L CA 1.723 56.546 54.840 -0.028 0.000 0.755 549 L CB -0.538 41.500 42.059 -0.034 0.000 0.904 549 L HN -0.089 nan 8.230 nan 0.000 0.435 550 K N -0.488 119.887 120.400 -0.042 0.000 2.057 550 K HA -0.076 4.244 4.320 0.000 0.000 0.207 550 K C 2.083 178.660 176.600 -0.038 0.000 1.049 550 K CA 1.385 57.644 56.287 -0.046 0.000 0.931 550 K CB -0.440 32.029 32.500 -0.051 0.000 0.714 550 K HN 0.298 nan 8.250 nan 0.000 0.440 551 A N 0.424 123.223 122.820 -0.034 0.000 1.908 551 A HA -0.134 4.186 4.320 0.000 0.000 0.218 551 A C 1.887 179.455 177.584 -0.026 0.000 1.181 551 A CA 1.509 53.528 52.037 -0.030 0.000 0.627 551 A CB -0.706 18.277 19.000 -0.027 0.000 0.818 551 A HN 0.302 nan 8.150 nan 0.000 0.445 552 L N -0.736 120.472 121.223 -0.024 0.000 2.675 552 L HA 0.016 4.356 4.340 0.000 0.000 0.238 552 L C 1.208 178.065 176.870 -0.021 0.000 1.155 552 L CA 0.161 54.988 54.840 -0.020 0.000 0.881 552 L CB -0.476 41.572 42.059 -0.018 0.000 1.008 552 L HN 0.310 nan 8.230 nan 0.000 0.443 553 K N 0.000 120.385 120.400 -0.025 0.000 2.780 553 K HA 0.000 4.320 4.320 0.000 0.000 0.191 553 K CA 0.000 56.272 56.287 -0.025 0.000 0.838 553 K CB 0.000 32.481 32.500 -0.031 0.000 1.064 553 K HN 0.000 nan 8.250 nan 0.000 0.543