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 1zsq_1_A DATA FIRST_RESID 73 DATA SEQUENCE MEEPPLLPGE NIKDMAKDVT YICPFTGAVR GTLTVTNYRL YFKSMERDPP DATA SEQUENCE FVLDASLGVI NRVEKIGGAS SRGENSYGLE TVCKDIRNLR FAHKPEGRTR DATA SEQUENCE RSIFENLMKY AFPVSNNLPL FAFEYKEVFP ENGWKLYDPL LEYRRQGIPN DATA SEQUENCE ESWRITKINE RYELCDTYPA LLVVPANIPD EELKRVASFR SRGRIPVLSW DATA SEQUENCE IHPESQATIT RCSQPMVGVS GKRSKEDEKY LQAIMDSNAQ SHKIFIFDAR DATA SEQUENCE PSVNAVANKA KGGGYESEDA YQNAELVFLD IHNIHVMRES LRKLKEIVYP DATA SEQUENCE NIEETHWLSN LESTHWLEHI KLILAGALRI ADKVESGKTS VVVHSSDGWD DATA SEQUENCE RTAQLTSLAM LMLDGYYRTI RGFEVLVEKE WLSFGHRFQL RVGHGDKNHA DATA SEQUENCE DADRSPVFLQ FIDCVWQMTR QFPTAFEFNE YFLITILDHL YSCLFGTFLC DATA SEQUENCE NSEQQRGKEN LPKRTVSLWS YINSQLEDFT NPLYGSYSNH VLYPVASMRH DATA SEQUENCE LELWVGYYIR WNP 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 73 M HA 0.000 nan 4.480 nan 0.000 0.227 73 M C 0.000 176.312 176.300 0.020 0.000 1.140 73 M CA 0.000 55.303 55.300 0.005 0.000 0.988 73 M CB 0.000 32.602 32.600 0.004 0.000 1.302 74 E N 1.899 122.109 120.200 0.015 0.000 2.416 74 E HA 0.108 4.458 4.350 -0.000 0.000 0.189 74 E C -0.047 176.603 176.600 0.084 0.000 1.091 74 E CA 0.120 56.547 56.400 0.044 0.000 0.889 74 E CB 0.111 29.793 29.700 -0.031 0.000 1.015 74 E HN 0.284 nan 8.360 nan 0.000 0.479 75 E N 2.189 122.398 120.200 0.014 0.000 2.283 75 E HA 0.118 4.468 4.350 -0.000 0.000 0.278 75 E C -2.158 174.305 176.600 -0.227 0.000 1.027 75 E CA -2.643 53.721 56.400 -0.060 0.000 0.843 75 E CB 0.744 30.404 29.700 -0.066 0.000 1.062 75 E HN -0.057 nan 8.360 nan 0.000 0.401 76 P HA 0.181 nan 4.420 nan 0.000 0.275 76 P C -2.617 174.396 177.300 -0.478 0.000 1.228 76 P CA -1.250 61.299 63.100 -0.919 0.000 0.786 76 P CB 0.322 31.486 31.700 -0.893 0.000 0.927 77 P HA 0.280 nan 4.420 nan 0.000 0.272 77 P C -0.828 176.370 177.300 -0.171 0.000 1.240 77 P CA -0.030 62.937 63.100 -0.222 0.000 0.791 77 P CB 0.316 31.938 31.700 -0.130 0.000 0.978 78 L N 1.326 122.491 121.223 -0.097 0.000 2.410 78 L HA 0.403 4.743 4.340 -0.000 0.000 0.270 78 L C -0.468 176.390 176.870 -0.020 0.000 0.983 78 L CA -0.335 54.466 54.840 -0.064 0.000 0.822 78 L CB 1.415 43.439 42.059 -0.059 0.000 1.285 78 L HN 0.271 nan 8.230 nan 0.000 0.409 79 L N 4.746 125.972 121.223 0.005 0.000 2.421 79 L HA 0.491 4.831 4.340 -0.000 0.000 0.263 79 L C -1.858 175.064 176.870 0.087 0.000 1.122 79 L CA -1.821 53.059 54.840 0.067 0.000 0.804 79 L CB 0.963 43.098 42.059 0.127 0.000 1.150 79 L HN 0.425 nan 8.230 nan 0.000 0.457 80 P HA 0.038 nan 4.420 nan 0.000 0.265 80 P C 0.583 177.883 177.300 -0.001 0.000 1.222 80 P CA 0.638 63.715 63.100 -0.038 0.000 0.767 80 P CB 0.832 32.445 31.700 -0.145 0.000 0.801 81 G N 2.183 111.008 108.800 0.041 0.000 2.201 81 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.212 81 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.212 81 G C 0.026 175.074 174.900 0.247 0.000 0.994 81 G CA -0.179 44.954 45.100 0.055 0.000 0.644 81 G HN 0.628 nan 8.290 nan 0.000 0.508 82 E N 0.591 120.977 120.200 0.310 0.000 2.301 82 E HA 0.580 4.930 4.350 -0.000 0.000 0.275 82 E C -0.102 176.552 176.600 0.089 0.000 1.030 82 E CA -0.538 56.020 56.400 0.264 0.000 0.852 82 E CB 0.377 30.106 29.700 0.049 0.000 1.060 82 E HN 0.504 nan 8.360 nan 0.000 0.401 83 N N 3.070 121.792 118.700 0.038 0.000 2.264 83 N HA 0.337 5.077 4.740 -0.000 0.000 0.288 83 N C -1.015 174.434 175.510 -0.101 0.000 1.094 83 N CA -0.673 52.361 53.050 -0.028 0.000 0.817 83 N CB 1.649 40.127 38.487 -0.016 0.000 1.604 83 N HN 0.355 nan 8.380 nan 0.000 0.473 84 I N 1.959 122.470 120.570 -0.099 0.000 2.556 84 I HA 0.040 4.210 4.170 -0.000 0.000 0.284 84 I C 0.952 176.978 176.117 -0.152 0.000 1.114 84 I CA 0.127 61.353 61.300 -0.122 0.000 1.418 84 I CB 0.637 38.586 38.000 -0.086 0.000 1.394 84 I HN 0.516 nan 8.210 nan 0.000 0.552 85 K N 2.937 123.206 120.400 -0.217 0.000 2.399 85 K HA 0.263 4.583 4.320 -0.000 0.000 0.196 85 K C -0.355 176.178 176.600 -0.112 0.000 1.103 85 K CA 0.262 56.401 56.287 -0.248 0.000 0.986 85 K CB 0.372 32.493 32.500 -0.631 0.000 0.952 85 K HN 0.595 nan 8.250 nan 0.000 0.541 86 D N -0.708 119.638 120.400 -0.090 0.000 2.683 86 D HA 0.301 4.941 4.640 -0.000 0.000 0.246 86 D C -1.679 174.605 176.300 -0.028 0.000 1.238 86 D CA -0.414 53.567 54.000 -0.033 0.000 0.759 86 D CB 1.359 42.155 40.800 -0.006 0.000 1.349 86 D HN -0.211 nan 8.370 nan 0.000 0.426 87 M N 2.162 121.760 119.600 -0.003 0.000 2.322 87 M HA 0.720 5.200 4.480 -0.000 0.000 0.286 87 M C -2.171 174.147 176.300 0.029 0.000 1.111 87 M CA -0.427 54.876 55.300 0.006 0.000 0.941 87 M CB 1.630 34.229 32.600 -0.003 0.000 1.671 87 M HN 0.548 nan 8.290 nan 0.000 0.470 88 A N 5.362 128.208 122.820 0.042 0.000 2.319 88 A HA 0.687 5.007 4.320 -0.000 0.000 0.310 88 A C -0.837 176.781 177.584 0.057 0.000 1.152 88 A CA -0.694 51.386 52.037 0.072 0.000 0.783 88 A CB 1.062 20.140 19.000 0.129 0.000 1.184 88 A HN 0.859 nan 8.150 nan 0.000 0.474 89 K N 1.492 121.923 120.400 0.051 0.000 2.098 89 K HA 0.339 4.659 4.320 -0.000 0.000 0.257 89 K C -0.715 175.915 176.600 0.050 0.000 0.999 89 K CA -0.566 55.743 56.287 0.036 0.000 0.924 89 K CB 0.479 32.995 32.500 0.027 0.000 1.028 89 K HN 0.686 nan 8.250 nan 0.000 0.466 90 D N 0.373 120.798 120.400 0.042 0.000 2.689 90 D HA -0.145 4.495 4.640 -0.000 0.000 0.237 90 D C -0.916 175.422 176.300 0.064 0.000 1.148 90 D CA 0.647 54.679 54.000 0.053 0.000 0.656 90 D CB -1.116 39.711 40.800 0.044 0.000 1.050 90 D HN 0.063 nan 8.370 nan 0.000 0.426 91 V N 0.440 120.409 119.914 0.092 0.000 2.532 91 V HA 0.374 4.494 4.120 -0.000 0.000 0.295 91 V C 0.905 177.110 176.094 0.186 0.000 1.041 91 V CA -0.273 62.044 62.300 0.029 0.000 0.926 91 V CB 2.214 34.015 31.823 -0.036 0.000 0.992 91 V HN 0.096 nan 8.190 nan 0.000 0.457 92 T N 4.584 119.170 114.554 0.054 0.000 2.749 92 T HA 0.346 4.695 4.350 -0.000 0.000 0.287 92 T C -0.781 173.851 174.700 -0.113 0.000 0.970 92 T CA -0.059 62.059 62.100 0.029 0.000 0.980 92 T CB 0.283 69.130 68.868 -0.034 0.000 0.924 92 T HN 0.512 nan 8.240 nan 0.000 0.456 93 Y N 4.514 124.518 120.300 -0.493 0.000 2.336 93 Y HA 0.473 5.022 4.550 -0.000 0.000 0.335 93 Y C -0.240 175.291 175.900 -0.616 0.000 1.046 93 Y CA -1.597 55.976 58.100 -0.879 0.000 1.198 93 Y CB 0.273 37.806 38.460 -1.545 0.000 1.182 93 Y HN 0.571 nan 8.280 nan 0.000 0.502 94 I N 7.776 127.609 120.570 -1.229 0.000 2.241 94 I HA 0.093 4.263 4.170 -0.000 0.000 0.294 94 I C -0.052 175.275 176.117 -1.318 0.000 1.145 94 I CA -0.284 60.433 61.300 -0.971 0.000 1.261 94 I CB -0.177 37.459 38.000 -0.606 0.000 1.475 94 I HN 0.601 nan 8.210 nan 0.000 0.533 95 C N 8.562 127.170 119.300 -1.153 0.000 2.627 95 C HA 0.206 4.666 4.460 -0.000 0.000 0.404 95 C C -0.630 174.047 174.990 -0.521 0.000 1.340 95 C CA -1.172 57.412 59.018 -0.723 0.000 1.758 95 C CB 0.255 27.895 27.740 -0.166 0.000 2.501 95 C HN 0.580 nan 8.230 nan 0.000 0.588 96 P HA -0.035 nan 4.420 nan 0.000 0.220 96 P C 0.663 177.578 177.300 -0.641 0.000 1.148 96 P CA 1.575 64.222 63.100 -0.755 0.000 0.803 96 P CB 0.012 31.034 31.700 -1.131 0.000 0.782 97 F N -1.250 118.650 119.950 -0.084 0.000 2.383 97 F HA 0.068 4.595 4.527 -0.000 0.000 0.287 97 F C 2.259 178.044 175.800 -0.025 0.000 1.069 97 F CA 1.424 59.400 58.000 -0.041 0.000 1.402 97 F CB -1.762 37.246 39.000 0.013 0.000 1.116 97 F HN -0.101 nan 8.300 nan 0.000 0.549 98 T N -2.850 111.799 114.554 0.158 0.000 3.015 98 T HA 0.596 4.946 4.350 -0.000 0.000 0.250 98 T C 1.066 175.754 174.700 -0.021 0.000 1.057 98 T CA 0.411 62.567 62.100 0.093 0.000 1.066 98 T CB 0.065 69.033 68.868 0.167 0.000 0.959 98 T HN 0.523 nan 8.240 nan 0.000 0.488 99 G N 1.157 109.888 108.800 -0.116 0.000 2.498 99 G HA2 0.368 4.328 3.960 -0.000 0.000 0.651 99 G HA3 0.368 4.328 3.960 -0.000 0.000 0.651 99 G C -0.220 174.523 174.900 -0.260 0.000 1.284 99 G CA -0.475 44.517 45.100 -0.180 0.000 0.950 99 G HN 1.017 nan 8.290 nan 0.000 0.511 100 A N -1.306 121.369 122.820 -0.241 0.000 2.498 100 A HA 0.672 4.992 4.320 -0.000 0.000 0.239 100 A C 0.514 177.977 177.584 -0.202 0.000 1.068 100 A CA 0.764 52.646 52.037 -0.258 0.000 0.766 100 A CB 1.061 19.950 19.000 -0.185 0.000 1.003 100 A HN 2.351 nan 8.150 nan 0.000 0.497 101 V N 3.735 123.529 119.914 -0.201 0.000 2.655 101 V HA 0.523 4.643 4.120 -0.000 0.000 0.301 101 V C -0.350 175.811 176.094 0.112 0.000 1.082 101 V CA -0.733 61.512 62.300 -0.092 0.000 0.899 101 V CB 1.614 33.287 31.823 -0.250 0.000 1.014 101 V HN 1.068 nan 8.190 nan 0.000 0.429 102 R N 4.232 124.801 120.500 0.116 0.000 2.297 102 R HA 0.782 5.122 4.340 -0.000 0.000 0.308 102 R C 0.190 176.577 176.300 0.144 0.000 1.029 102 R CA 0.615 56.817 56.100 0.170 0.000 0.929 102 R CB 1.545 31.887 30.300 0.071 0.000 1.046 102 R HN 1.061 nan 8.270 nan 0.000 0.461 103 G N 1.011 109.892 108.800 0.135 0.000 2.588 103 G HA2 0.188 4.148 3.960 -0.000 0.000 0.281 103 G HA3 0.188 4.148 3.960 -0.000 0.000 0.281 103 G C -1.424 173.369 174.900 -0.178 0.000 1.223 103 G CA -0.459 44.521 45.100 -0.201 0.000 0.871 103 G HN 0.456 nan 8.290 nan 0.000 0.492 104 T N 0.776 115.122 114.554 -0.346 0.000 2.794 104 T HA 0.556 4.906 4.350 -0.000 0.000 0.280 104 T C -0.919 173.714 174.700 -0.112 0.000 0.987 104 T CA -0.169 61.842 62.100 -0.147 0.000 0.993 104 T CB 1.617 70.432 68.868 -0.088 0.000 0.939 104 T HN 0.497 nan 8.240 nan 0.000 0.449 105 L N 3.612 124.868 121.223 0.055 0.000 2.296 105 L HA 0.644 4.984 4.340 -0.000 0.000 0.286 105 L C -0.333 176.553 176.870 0.027 0.000 1.023 105 L CA 0.184 55.075 54.840 0.085 0.000 0.812 105 L CB 1.345 43.404 42.059 0.001 0.000 1.223 105 L HN 0.628 nan 8.230 nan 0.000 0.421 106 T N 4.081 118.660 114.554 0.042 0.000 2.876 106 T HA 0.684 5.034 4.350 -0.000 0.000 0.289 106 T C -1.045 173.642 174.700 -0.022 0.000 1.014 106 T CA -0.456 61.653 62.100 0.016 0.000 0.986 106 T CB 1.837 70.730 68.868 0.040 0.000 1.021 106 T HN 0.313 nan 8.240 nan 0.000 0.458 107 V N 3.350 123.223 119.914 -0.068 0.000 2.487 107 V HA 0.661 4.780 4.120 -0.000 0.000 0.298 107 V C 0.608 176.597 176.094 -0.176 0.000 1.028 107 V CA -0.731 61.502 62.300 -0.112 0.000 0.860 107 V CB 1.689 33.451 31.823 -0.102 0.000 0.991 107 V HN 1.149 nan 8.190 nan 0.000 0.427 108 T N 0.445 114.882 114.554 -0.195 0.000 2.819 108 T HA 0.312 4.662 4.350 -0.000 0.000 0.271 108 T C 0.857 175.375 174.700 -0.304 0.000 0.986 108 T CA -0.266 61.691 62.100 -0.238 0.000 0.989 108 T CB 1.105 69.872 68.868 -0.168 0.000 1.396 108 T HN 0.554 nan 8.240 nan 0.000 0.597 109 N N -0.902 117.675 118.700 -0.205 0.000 2.398 109 N HA 0.011 4.750 4.740 -0.000 0.000 0.188 109 N C 0.729 176.281 175.510 0.070 0.000 1.122 109 N CA 0.252 53.296 53.050 -0.010 0.000 0.866 109 N CB -0.349 38.263 38.487 0.208 0.000 0.970 109 N HN 0.718 nan 8.380 nan 0.000 0.462 110 Y N 1.387 121.444 120.300 -0.405 0.000 2.652 110 Y HA 0.316 4.866 4.550 -0.000 0.000 0.275 110 Y C 0.400 176.078 175.900 -0.369 0.000 1.133 110 Y CA -0.271 57.427 58.100 -0.670 0.000 1.246 110 Y CB 0.548 38.042 38.460 -1.609 0.000 1.334 110 Y HN 0.046 nan 8.280 nan 0.000 0.493 111 R N 0.327 120.612 120.500 -0.358 0.000 2.869 111 R HA 0.537 4.877 4.340 -0.000 0.000 0.263 111 R C -1.987 174.202 176.300 -0.185 0.000 1.066 111 R CA -1.036 54.854 56.100 -0.349 0.000 0.960 111 R CB 1.507 31.665 30.300 -0.237 0.000 1.221 111 R HN 0.205 nan 8.270 nan 0.000 0.474 112 L N 1.871 123.008 121.223 -0.144 0.000 2.287 112 L HA 0.491 4.830 4.340 -0.000 0.000 0.287 112 L C -1.660 175.233 176.870 0.038 0.000 1.022 112 L CA -0.874 53.920 54.840 -0.077 0.000 0.814 112 L CB 0.992 42.986 42.059 -0.109 0.000 1.217 112 L HN 0.748 nan 8.230 nan 0.000 0.420 113 Y N 5.515 125.773 120.300 -0.070 0.000 2.350 113 Y HA 0.484 5.033 4.550 -0.000 0.000 0.338 113 Y C -1.567 174.375 175.900 0.070 0.000 0.961 113 Y CA -0.740 57.352 58.100 -0.014 0.000 1.100 113 Y CB 1.667 40.103 38.460 -0.041 0.000 1.179 113 Y HN 0.568 nan 8.280 nan 0.000 0.454 114 F N 6.960 126.688 119.950 -0.369 0.000 2.518 114 F HA 0.607 5.134 4.527 -0.000 0.000 0.323 114 F C -1.437 174.184 175.800 -0.299 0.000 1.129 114 F CA -0.672 57.218 58.000 -0.182 0.000 0.920 114 F CB 1.101 40.114 39.000 0.022 0.000 1.160 114 F HN 0.472 nan 8.300 nan 0.000 0.440 115 K N 4.201 124.123 120.400 -0.797 0.000 2.468 115 K HA 0.602 4.922 4.320 -0.000 0.000 0.252 115 K C -1.764 174.514 176.600 -0.537 0.000 0.932 115 K CA -0.641 55.351 56.287 -0.491 0.000 0.794 115 K CB 1.969 34.377 32.500 -0.153 0.000 1.241 115 K HN 0.603 nan 8.250 nan 0.000 0.428 116 S N 4.473 120.029 115.700 -0.240 0.000 2.594 116 S HA 0.379 4.848 4.470 -0.000 0.000 0.296 116 S C 0.156 174.758 174.600 0.003 0.000 1.124 116 S CA -0.751 57.370 58.200 -0.131 0.000 1.011 116 S CB 1.013 64.193 63.200 -0.033 0.000 1.016 116 S HN 0.698 nan 8.310 nan 0.000 0.485 117 M N 3.412 123.007 119.600 -0.008 0.000 2.505 117 M HA 0.201 4.681 4.480 -0.000 0.000 0.230 117 M C 1.199 177.514 176.300 0.026 0.000 1.153 117 M CA 0.335 55.644 55.300 0.016 0.000 0.997 117 M CB -0.914 31.688 32.600 0.003 0.000 1.606 117 M HN 0.877 nan 8.290 nan 0.000 0.481 118 E N 0.651 120.870 120.200 0.031 0.000 2.437 118 E HA 0.094 4.444 4.350 -0.000 0.000 0.189 118 E C 0.243 176.872 176.600 0.048 0.000 1.054 118 E CA 0.062 56.481 56.400 0.032 0.000 0.874 118 E CB 0.682 30.395 29.700 0.022 0.000 1.011 118 E HN 0.332 nan 8.360 nan 0.000 0.474 119 R N -0.454 120.089 120.500 0.072 0.000 2.947 119 R HA 0.369 4.709 4.340 -0.000 0.000 0.253 119 R C -1.309 175.037 176.300 0.077 0.000 1.208 119 R CA -0.829 55.325 56.100 0.090 0.000 1.012 119 R CB 1.404 31.795 30.300 0.152 0.000 1.267 119 R HN 0.007 nan 8.270 nan 0.000 0.473 120 D N 0.805 121.249 120.400 0.074 0.000 2.671 120 D HA 0.355 4.995 4.640 -0.000 0.000 0.232 120 D C -2.103 174.229 176.300 0.054 0.000 1.114 120 D CA -1.372 52.661 54.000 0.056 0.000 0.858 120 D CB 1.616 42.440 40.800 0.039 0.000 1.544 120 D HN 0.235 nan 8.370 nan 0.000 0.471 121 P HA 0.014 nan 4.420 nan 0.000 0.275 121 P C -2.568 174.764 177.300 0.054 0.000 1.195 121 P CA -0.437 62.684 63.100 0.035 0.000 0.779 121 P CB -0.693 31.020 31.700 0.021 0.000 0.793 122 P HA 0.038 nan 4.420 nan 0.000 0.268 122 P C -0.427 176.928 177.300 0.093 0.000 1.208 122 P CA 0.014 63.157 63.100 0.072 0.000 0.777 122 P CB 0.235 31.962 31.700 0.044 0.000 0.875 123 F N 3.472 123.430 119.950 0.012 0.000 2.427 123 F HA 0.377 4.904 4.527 -0.000 0.000 0.352 123 F C -0.665 175.125 175.800 -0.016 0.000 1.100 123 F CA 0.069 58.096 58.000 0.045 0.000 1.191 123 F CB 0.482 39.560 39.000 0.130 0.000 1.128 123 F HN -0.033 nan 8.300 nan 0.000 0.533 124 V N 7.637 127.252 119.914 -0.498 0.000 2.623 124 V HA 0.387 4.507 4.120 -0.000 0.000 0.304 124 V C -1.293 174.516 176.094 -0.476 0.000 1.054 124 V CA -0.826 61.247 62.300 -0.379 0.000 0.882 124 V CB 1.626 33.287 31.823 -0.271 0.000 1.002 124 V HN 0.672 nan 8.190 nan 0.000 0.424 125 L N 4.238 125.279 121.223 -0.303 0.000 2.319 125 L HA 0.767 5.106 4.340 -0.000 0.000 0.281 125 L C -1.010 175.699 176.870 -0.268 0.000 1.005 125 L CA 0.236 54.927 54.840 -0.248 0.000 0.828 125 L CB 1.530 43.489 42.059 -0.167 0.000 1.227 125 L HN 0.704 nan 8.230 nan 0.000 0.415 126 D N 4.684 124.981 120.400 -0.173 0.000 2.473 126 D HA 0.689 5.329 4.640 -0.000 0.000 0.253 126 D C -1.500 174.765 176.300 -0.058 0.000 1.233 126 D CA -0.048 53.930 54.000 -0.036 0.000 0.908 126 D CB 1.845 42.709 40.800 0.106 0.000 1.170 126 D HN 0.702 nan 8.370 nan 0.000 0.558 127 A N 2.347 125.109 122.820 -0.097 0.000 2.435 127 A HA 0.666 4.986 4.320 -0.000 0.000 0.304 127 A C -0.160 177.287 177.584 -0.228 0.000 1.064 127 A CA -0.653 51.290 52.037 -0.158 0.000 0.727 127 A CB 1.430 20.306 19.000 -0.207 0.000 1.284 127 A HN 0.366 nan 8.150 nan 0.000 0.415 128 S N 1.201 116.729 115.700 -0.285 0.000 2.564 128 S HA 0.205 4.675 4.470 -0.000 0.000 0.278 128 S C 1.419 175.800 174.600 -0.364 0.000 1.333 128 S CA -0.451 57.449 58.200 -0.499 0.000 1.048 128 S CB 0.466 63.404 63.200 -0.435 0.000 0.900 128 S HN 0.561 nan 8.310 nan 0.000 0.505 129 L N 2.414 123.392 121.223 -0.409 0.000 2.191 129 L HA -0.066 4.273 4.340 -0.000 0.000 0.212 129 L C 2.580 179.300 176.870 -0.249 0.000 1.103 129 L CA 1.065 55.729 54.840 -0.294 0.000 0.769 129 L CB -0.897 41.007 42.059 -0.258 0.000 0.908 129 L HN 0.898 nan 8.230 nan 0.000 0.438 130 G N 0.027 108.713 108.800 -0.190 0.000 2.498 130 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.219 130 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.219 130 G C 1.480 176.357 174.900 -0.039 0.000 1.119 130 G CA 0.969 46.037 45.100 -0.053 0.000 0.766 130 G HN 0.402 nan 8.290 nan 0.000 0.552 131 V N -1.594 118.257 119.914 -0.105 0.000 3.541 131 V HA 0.384 4.504 4.120 -0.000 0.000 0.267 131 V C 1.037 177.018 176.094 -0.188 0.000 1.213 131 V CA -0.273 61.928 62.300 -0.165 0.000 1.149 131 V CB -0.452 31.294 31.823 -0.129 0.000 0.822 131 V HN 0.209 nan 8.190 nan 0.000 0.462 132 I N 3.478 123.945 120.570 -0.171 0.000 2.416 132 I HA 0.220 4.390 4.170 -0.000 0.000 0.288 132 I C 1.414 177.527 176.117 -0.007 0.000 1.051 132 I CA 0.185 61.403 61.300 -0.137 0.000 1.375 132 I CB 0.984 38.855 38.000 -0.215 0.000 1.407 132 I HN 0.396 nan 8.210 nan 0.000 0.516 133 N N 6.740 125.489 118.700 0.082 0.000 2.436 133 N HA 0.103 4.843 4.740 -0.000 0.000 0.178 133 N C 0.434 176.193 175.510 0.415 0.000 1.026 133 N CA -0.271 52.936 53.050 0.262 0.000 0.880 133 N CB 0.468 39.032 38.487 0.130 0.000 1.061 133 N HN 0.506 nan 8.380 nan 0.000 0.434 134 R N 0.493 121.109 120.500 0.194 0.000 2.892 134 R HA 0.669 5.009 4.340 -0.000 0.000 0.265 134 R C -1.346 175.037 176.300 0.139 0.000 1.025 134 R CA -0.841 55.320 56.100 0.102 0.000 0.982 134 R CB 2.762 32.957 30.300 -0.174 0.000 1.185 134 R HN -0.134 nan 8.270 nan 0.000 0.484 135 V N 1.875 121.878 119.914 0.148 0.000 2.567 135 V HA 0.281 4.400 4.120 -0.000 0.000 0.298 135 V C -0.843 175.405 176.094 0.257 0.000 1.047 135 V CA -0.837 61.571 62.300 0.180 0.000 0.880 135 V CB 1.823 33.735 31.823 0.149 0.000 1.009 135 V HN 0.640 nan 8.190 nan 0.000 0.429 136 E N 3.076 123.377 120.200 0.168 0.000 2.212 136 E HA 0.513 4.863 4.350 -0.000 0.000 0.268 136 E C -0.811 175.801 176.600 0.020 0.000 0.902 136 E CA -0.836 55.621 56.400 0.095 0.000 0.779 136 E CB 2.723 32.433 29.700 0.016 0.000 1.172 136 E HN 0.522 nan 8.360 nan 0.000 0.409 137 K N 1.990 122.319 120.400 -0.119 0.000 2.249 137 K HA 0.399 4.719 4.320 -0.000 0.000 0.280 137 K C -0.103 176.398 176.600 -0.164 0.000 1.033 137 K CA -0.494 55.645 56.287 -0.246 0.000 0.946 137 K CB 0.903 33.155 32.500 -0.414 0.000 1.005 137 K HN 0.282 nan 8.250 nan 0.000 0.469 138 I N 2.619 123.082 120.570 -0.178 0.000 2.382 138 I HA 0.283 4.453 4.170 -0.000 0.000 0.286 138 I C 0.805 176.855 176.117 -0.112 0.000 1.002 138 I CA 0.110 61.342 61.300 -0.113 0.000 1.135 138 I CB 0.263 38.219 38.000 -0.074 0.000 1.288 138 I HN 0.930 nan 8.210 nan 0.000 0.448 139 G N 4.696 113.477 108.800 -0.031 0.000 2.750 139 G HA2 0.141 4.101 3.960 -0.000 0.000 0.228 139 G HA3 0.141 4.101 3.960 -0.000 0.000 0.228 139 G C -0.224 174.778 174.900 0.170 0.000 1.367 139 G CA -0.311 44.832 45.100 0.073 0.000 0.871 139 G HN 1.155 nan 8.290 nan 0.000 0.560 140 G N -3.185 105.802 108.800 0.313 0.000 2.721 140 G HA2 0.788 4.748 3.960 -0.000 0.000 0.296 140 G HA3 0.788 4.748 3.960 -0.000 0.000 0.296 140 G C 0.776 175.711 174.900 0.058 0.000 1.383 140 G CA 0.955 46.240 45.100 0.308 0.000 0.788 140 G HN 2.038 nan 8.290 nan 0.000 0.500 141 A N -0.430 122.308 122.820 -0.137 0.000 2.172 141 A HA 0.195 4.515 4.320 -0.000 0.000 0.216 141 A C 2.076 179.601 177.584 -0.097 0.000 1.154 141 A CA 2.021 53.919 52.037 -0.232 0.000 0.701 141 A CB -0.333 18.541 19.000 -0.210 0.000 0.789 141 A HN 1.103 nan 8.150 nan 0.000 0.465 142 S N 0.432 116.110 115.700 -0.037 0.000 2.906 142 S HA 0.154 4.624 4.470 -0.000 0.000 0.234 142 S C -0.084 174.514 174.600 -0.003 0.000 0.973 142 S CA 0.187 58.377 58.200 -0.017 0.000 1.036 142 S CB -0.651 62.546 63.200 -0.004 0.000 0.798 142 S HN 0.373 nan 8.310 nan 0.000 0.498 143 S N 0.952 116.650 115.700 -0.003 0.000 2.745 143 S HA 0.384 4.853 4.470 -0.000 0.000 0.283 143 S C 0.483 175.080 174.600 -0.004 0.000 1.170 143 S CA -0.817 57.393 58.200 0.016 0.000 1.119 143 S CB 1.402 64.644 63.200 0.070 0.000 1.035 143 S HN 0.407 nan 8.310 nan 0.000 0.483 144 R N 1.649 122.143 120.500 -0.010 0.000 2.236 144 R HA 0.083 4.422 4.340 -0.000 0.000 0.208 144 R C 1.409 177.703 176.300 -0.010 0.000 1.036 144 R CA 0.296 56.386 56.100 -0.016 0.000 1.001 144 R CB -0.031 30.258 30.300 -0.018 0.000 0.896 144 R HN 0.640 nan 8.270 nan 0.000 0.464 145 G N 1.510 110.308 108.800 -0.002 0.000 2.491 145 G HA2 -0.116 3.843 3.960 -0.000 0.000 0.238 145 G HA3 -0.116 3.843 3.960 -0.000 0.000 0.238 145 G C -0.669 174.232 174.900 0.001 0.000 1.277 145 G CA -0.449 44.648 45.100 -0.004 0.000 0.851 145 G HN 0.242 nan 8.290 nan 0.000 0.573 146 E N 1.625 121.819 120.200 -0.010 0.000 2.328 146 E HA -0.020 4.329 4.350 -0.000 0.000 0.265 146 E C 0.178 176.770 176.600 -0.014 0.000 1.057 146 E CA -0.251 56.142 56.400 -0.012 0.000 0.916 146 E CB -0.057 29.629 29.700 -0.023 0.000 0.993 146 E HN 0.549 nan 8.360 nan 0.000 0.446 147 N N 2.809 121.512 118.700 0.006 0.000 2.747 147 N HA -0.198 4.542 4.740 -0.000 0.000 0.249 147 N C 0.428 175.947 175.510 0.014 0.000 1.107 147 N CA 1.177 54.230 53.050 0.005 0.000 0.707 147 N CB -1.676 36.781 38.487 -0.049 0.000 1.054 147 N HN 0.582 nan 8.380 nan 0.000 0.555 148 S N -1.945 113.783 115.700 0.047 0.000 2.528 148 S HA -0.009 4.461 4.470 -0.000 0.000 0.219 148 S C 0.385 175.055 174.600 0.117 0.000 0.985 148 S CA 0.068 58.301 58.200 0.054 0.000 0.914 148 S CB 0.161 63.385 63.200 0.040 0.000 0.776 148 S HN 0.421 nan 8.310 nan 0.000 0.526 149 Y N 1.425 121.730 120.300 0.009 0.000 2.328 149 Y HA 0.652 5.202 4.550 -0.000 0.000 0.337 149 Y C 0.420 176.372 175.900 0.087 0.000 0.966 149 Y CA 0.118 58.233 58.100 0.026 0.000 1.136 149 Y CB 1.041 39.515 38.460 0.024 0.000 1.170 149 Y HN 0.302 nan 8.280 nan 0.000 0.470 150 G N 4.353 112.974 108.800 -0.298 0.000 2.441 150 G HA2 0.290 4.250 3.960 -0.000 0.000 0.225 150 G HA3 0.290 4.250 3.960 -0.000 0.000 0.225 150 G C -2.176 172.670 174.900 -0.091 0.000 1.200 150 G CA -0.830 44.237 45.100 -0.056 0.000 0.947 150 G HN 0.634 nan 8.290 nan 0.000 0.484 151 L N -0.051 121.253 121.223 0.135 0.000 2.327 151 L HA 0.822 5.162 4.340 -0.000 0.000 0.258 151 L C -0.827 176.153 176.870 0.183 0.000 1.024 151 L CA -0.804 54.115 54.840 0.131 0.000 0.825 151 L CB 2.642 44.824 42.059 0.204 0.000 1.386 151 L HN 0.780 nan 8.230 nan 0.000 0.417 152 E N 0.629 120.914 120.200 0.141 0.000 2.274 152 E HA 0.372 4.722 4.350 -0.000 0.000 0.269 152 E C -1.368 175.295 176.600 0.106 0.000 0.891 152 E CA -0.533 55.929 56.400 0.104 0.000 0.784 152 E CB 1.907 31.619 29.700 0.020 0.000 1.225 152 E HN 0.593 nan 8.360 nan 0.000 0.412 153 T N 0.699 115.319 114.554 0.110 0.000 2.749 153 T HA 0.465 4.814 4.350 -0.000 0.000 0.287 153 T C -0.090 174.601 174.700 -0.015 0.000 0.970 153 T CA -0.735 61.400 62.100 0.059 0.000 0.980 153 T CB 1.094 70.000 68.868 0.063 0.000 0.924 153 T HN 0.159 nan 8.240 nan 0.000 0.456 154 V N 3.745 123.641 119.914 -0.030 0.000 2.432 154 V HA 0.312 4.432 4.120 -0.000 0.000 0.271 154 V C 0.485 176.523 176.094 -0.094 0.000 1.046 154 V CA -0.699 61.559 62.300 -0.069 0.000 0.945 154 V CB 0.122 31.904 31.823 -0.068 0.000 0.992 154 V HN 1.120 nan 8.190 nan 0.000 0.471 155 C N 4.398 123.607 119.300 -0.151 0.000 2.470 155 C HA 0.398 4.858 4.460 -0.000 0.000 0.341 155 C C 1.616 176.489 174.990 -0.195 0.000 1.190 155 C CA -0.973 57.934 59.018 -0.185 0.000 1.904 155 C CB 1.601 29.194 27.740 -0.246 0.000 2.354 155 C HN 0.916 nan 8.230 nan 0.000 0.509 156 K N 0.686 120.923 120.400 -0.272 0.000 2.432 156 K HA -0.050 4.269 4.320 -0.000 0.000 0.196 156 K C 0.401 176.865 176.600 -0.228 0.000 1.038 156 K CA 0.962 57.014 56.287 -0.390 0.000 0.986 156 K CB -0.023 31.894 32.500 -0.972 0.000 0.782 156 K HN 0.761 nan 8.250 nan 0.000 0.485 157 D N 1.097 121.429 120.400 -0.113 0.000 2.722 157 D HA 0.012 4.651 4.640 -0.000 0.000 0.239 157 D C -0.006 176.326 176.300 0.052 0.000 1.249 157 D CA -0.433 53.613 54.000 0.076 0.000 0.830 157 D CB -0.219 40.700 40.800 0.198 0.000 1.025 157 D HN 0.020 nan 8.370 nan 0.000 0.486 158 I N -0.454 120.095 120.570 -0.035 0.000 6.027 158 I HA -0.298 3.872 4.170 -0.000 0.000 0.126 158 I C -0.101 175.893 176.117 -0.205 0.000 1.820 158 I CA 0.498 61.776 61.300 -0.036 0.000 2.038 158 I CB -2.912 35.097 38.000 0.015 0.000 3.426 158 I HN 0.599 nan 8.210 nan 0.000 0.169 159 R N -0.389 119.818 120.500 -0.489 0.000 2.756 159 R HA 0.770 5.109 4.340 -0.000 0.000 0.273 159 R C -1.124 174.785 176.300 -0.651 0.000 1.030 159 R CA -0.988 54.425 56.100 -1.145 0.000 0.887 159 R CB 1.703 31.220 30.300 -1.306 0.000 1.274 159 R HN 0.051 nan 8.270 nan 0.000 0.461 160 N N -0.023 118.365 118.700 -0.520 0.000 2.284 160 N HA 0.506 5.246 4.740 -0.000 0.000 0.289 160 N C -1.367 174.069 175.510 -0.124 0.000 1.179 160 N CA -0.673 52.267 53.050 -0.184 0.000 0.774 160 N CB 2.445 40.907 38.487 -0.042 0.000 1.548 160 N HN 0.423 nan 8.380 nan 0.000 0.473 161 L N 1.168 122.331 121.223 -0.099 0.000 2.362 161 L HA 0.563 4.902 4.340 -0.000 0.000 0.275 161 L C -0.103 176.670 176.870 -0.162 0.000 0.998 161 L CA -0.727 54.050 54.840 -0.104 0.000 0.820 161 L CB 2.141 44.144 42.059 -0.093 0.000 1.270 161 L HN 0.304 nan 8.230 nan 0.000 0.415 162 R N 2.249 122.532 120.500 -0.360 0.000 2.480 162 R HA 0.704 5.044 4.340 -0.000 0.000 0.306 162 R C -1.696 174.260 176.300 -0.574 0.000 0.958 162 R CA -0.203 55.699 56.100 -0.331 0.000 0.861 162 R CB 1.169 31.289 30.300 -0.300 0.000 1.171 162 R HN 0.309 nan 8.270 nan 0.000 0.445 163 F N 1.940 121.861 119.950 -0.049 0.000 2.563 163 F HA 0.744 5.270 4.527 -0.000 0.000 0.316 163 F C -0.010 175.746 175.800 -0.075 0.000 1.076 163 F CA -0.933 57.008 58.000 -0.098 0.000 0.921 163 F CB 2.456 41.409 39.000 -0.079 0.000 1.209 163 F HN 0.574 nan 8.300 nan 0.000 0.462 164 A N 2.090 124.929 122.820 0.032 0.000 2.342 164 A HA 0.716 5.036 4.320 -0.000 0.000 0.323 164 A C -1.118 176.462 177.584 -0.007 0.000 1.125 164 A CA -0.474 51.596 52.037 0.056 0.000 0.785 164 A CB 0.657 19.660 19.000 0.006 0.000 1.221 164 A HN 0.876 nan 8.150 nan 0.000 0.463 165 H N 1.201 120.350 119.070 0.132 0.000 2.771 165 H HA 0.397 4.952 4.556 -0.000 0.000 0.367 165 H C -0.720 174.762 175.328 0.256 0.000 1.172 165 H CA -0.929 55.224 56.048 0.175 0.000 1.186 165 H CB 1.743 31.598 29.762 0.155 0.000 1.790 165 H HN 0.477 nan 8.280 nan 0.000 0.556 166 K N 1.972 122.557 120.400 0.309 0.000 2.211 166 K HA 0.187 4.507 4.320 -0.000 0.000 0.275 166 K C -1.906 174.779 176.600 0.143 0.000 1.024 166 K CA -1.866 54.527 56.287 0.177 0.000 0.887 166 K CB 1.890 34.448 32.500 0.097 0.000 1.084 166 K HN 0.359 nan 8.250 nan 0.000 0.463 167 P HA -0.245 nan 4.420 nan 0.000 0.216 167 P C 1.022 178.292 177.300 -0.050 0.000 1.157 167 P CA 1.405 64.371 63.100 -0.224 0.000 0.880 167 P CB 0.269 31.671 31.700 -0.498 0.000 0.791 168 E N -0.354 119.820 120.200 -0.043 0.000 2.401 168 E HA -0.092 4.258 4.350 -0.000 0.000 0.199 168 E C 1.963 178.578 176.600 0.025 0.000 1.023 168 E CA 1.589 57.981 56.400 -0.012 0.000 0.859 168 E CB -1.432 28.258 29.700 -0.017 0.000 0.780 168 E HN 0.250 nan 8.360 nan 0.000 0.523 169 G N 1.304 110.138 108.800 0.057 0.000 2.572 169 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.216 169 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.216 169 G C 0.554 175.506 174.900 0.087 0.000 1.133 169 G CA 0.028 45.176 45.100 0.079 0.000 0.791 169 G HN 0.203 nan 8.290 nan 0.000 0.538 170 R N -0.358 120.195 120.500 0.089 0.000 3.251 170 R HA -0.181 4.159 4.340 -0.000 0.000 0.249 170 R C 1.468 177.819 176.300 0.086 0.000 0.949 170 R CA 1.050 57.198 56.100 0.081 0.000 0.645 170 R CB -2.436 27.895 30.300 0.052 0.000 1.065 170 R HN 0.558 nan 8.270 nan 0.000 0.452 171 T N -5.385 109.239 114.554 0.117 0.000 2.978 171 T HA 0.099 4.448 4.350 -0.000 0.000 0.248 171 T C 1.578 176.278 174.700 0.001 0.000 1.018 171 T CA 0.072 62.242 62.100 0.116 0.000 1.026 171 T CB 0.102 69.111 68.868 0.234 0.000 1.032 171 T HN 0.356 nan 8.240 nan 0.000 0.485 172 R N 1.439 121.846 120.500 -0.154 0.000 2.094 172 R HA -0.063 4.276 4.340 -0.000 0.000 0.239 172 R C 2.734 178.928 176.300 -0.176 0.000 1.137 172 R CA 1.545 57.353 56.100 -0.485 0.000 0.943 172 R CB -0.275 29.715 30.300 -0.516 0.000 0.850 172 R HN 0.353 nan 8.270 nan 0.000 0.433 173 R N -0.145 120.326 120.500 -0.049 0.000 2.083 173 R HA -0.147 4.193 4.340 -0.000 0.000 0.237 173 R C 2.403 178.767 176.300 0.107 0.000 1.137 173 R CA 2.046 58.172 56.100 0.043 0.000 0.951 173 R CB -0.503 29.825 30.300 0.047 0.000 0.851 173 R HN 0.224 nan 8.270 nan 0.000 0.434 174 S N 0.228 115.967 115.700 0.065 0.000 2.359 174 S HA -0.111 4.358 4.470 -0.000 0.000 0.224 174 S C 2.029 176.669 174.600 0.067 0.000 1.035 174 S CA 1.300 59.542 58.200 0.069 0.000 1.018 174 S CB -0.177 63.057 63.200 0.056 0.000 0.876 174 S HN 0.317 nan 8.310 nan 0.000 0.448 175 I N 0.950 121.549 120.570 0.049 0.000 2.179 175 I HA -0.096 4.074 4.170 -0.000 0.000 0.242 175 I C 2.157 178.306 176.117 0.054 0.000 1.088 175 I CA 1.274 62.597 61.300 0.039 0.000 1.357 175 I CB -1.605 36.424 38.000 0.048 0.000 1.051 175 I HN 0.388 nan 8.210 nan 0.000 0.409 176 F N 2.249 122.155 119.950 -0.074 0.000 2.065 176 F HA -0.253 4.274 4.527 -0.000 0.000 0.298 176 F C 2.562 178.364 175.800 0.004 0.000 1.112 176 F CA 1.982 59.955 58.000 -0.046 0.000 1.212 176 F CB -0.348 38.608 39.000 -0.073 0.000 0.975 176 F HN 0.127 nan 8.300 nan 0.000 0.476 177 E N -0.190 120.021 120.200 0.018 0.000 2.077 177 E HA -0.221 4.129 4.350 -0.000 0.000 0.193 177 E C 1.990 178.550 176.600 -0.066 0.000 0.989 177 E CA 1.135 57.495 56.400 -0.066 0.000 0.800 177 E CB -0.288 29.454 29.700 0.070 0.000 0.746 177 E HN 0.491 nan 8.360 nan 0.000 0.452 178 N N 0.561 119.272 118.700 0.018 0.000 2.270 178 N HA -0.088 4.652 4.740 -0.000 0.000 0.181 178 N C 1.966 177.538 175.510 0.104 0.000 1.016 178 N CA 0.613 53.741 53.050 0.129 0.000 0.870 178 N CB 0.037 38.607 38.487 0.138 0.000 0.979 178 N HN 0.167 nan 8.380 nan 0.000 0.431 179 L N 0.506 121.702 121.223 -0.044 0.000 2.027 179 L HA -0.071 4.268 4.340 -0.000 0.000 0.206 179 L C 2.310 179.084 176.870 -0.160 0.000 1.074 179 L CA 0.803 55.579 54.840 -0.107 0.000 0.745 179 L CB -0.254 41.723 42.059 -0.137 0.000 0.898 179 L HN 0.105 nan 8.230 nan 0.000 0.433 180 M N -0.325 119.147 119.600 -0.214 0.000 2.213 180 M HA -0.226 4.254 4.480 -0.000 0.000 0.263 180 M C 2.181 178.493 176.300 0.020 0.000 1.062 180 M CA 1.608 56.868 55.300 -0.066 0.000 1.105 180 M CB -0.940 31.478 32.600 -0.303 0.000 1.385 180 M HN 0.205 nan 8.290 nan 0.000 0.417 181 K N -0.485 119.852 120.400 -0.104 0.000 2.021 181 K HA -0.130 4.190 4.320 -0.000 0.000 0.205 181 K C 1.772 178.166 176.600 -0.343 0.000 1.047 181 K CA 1.269 57.418 56.287 -0.230 0.000 0.943 181 K CB -0.021 32.264 32.500 -0.359 0.000 0.725 181 K HN 0.203 nan 8.250 nan 0.000 0.439 182 Y N -0.219 120.039 120.300 -0.069 0.000 2.519 182 Y HA 0.133 4.683 4.550 -0.000 0.000 0.287 182 Y C 2.002 177.806 175.900 -0.160 0.000 1.128 182 Y CA 0.581 58.637 58.100 -0.073 0.000 1.282 182 Y CB 0.189 38.613 38.460 -0.060 0.000 1.027 182 Y HN 0.186 nan 8.280 nan 0.000 0.551 183 A N -0.824 121.852 122.820 -0.241 0.000 2.072 183 A HA 0.095 4.415 4.320 -0.000 0.000 0.216 183 A C 0.448 177.608 177.584 -0.706 0.000 1.156 183 A CA 0.611 52.311 52.037 -0.562 0.000 0.701 183 A CB -0.597 17.859 19.000 -0.906 0.000 0.816 183 A HN 0.379 nan 8.150 nan 0.000 0.458 184 F N -0.273 119.670 119.950 -0.012 0.000 2.597 184 F HA 0.273 4.800 4.527 -0.000 0.000 0.336 184 F C -1.591 174.193 175.800 -0.026 0.000 1.432 184 F CA -1.786 56.209 58.000 -0.007 0.000 1.120 184 F CB 1.190 40.174 39.000 -0.026 0.000 1.253 184 F HN 0.071 nan 8.300 nan 0.000 0.546 185 P HA -0.175 nan 4.420 nan 0.000 0.216 185 P C 1.717 179.053 177.300 0.061 0.000 1.150 185 P CA 1.287 64.413 63.100 0.044 0.000 0.837 185 P CB 0.459 32.207 31.700 0.080 0.000 0.786 186 V N 0.673 120.652 119.914 0.108 0.000 2.343 186 V HA -0.190 3.930 4.120 -0.000 0.000 0.247 186 V C 2.706 178.834 176.094 0.058 0.000 1.051 186 V CA 2.398 64.749 62.300 0.085 0.000 1.036 186 V CB -1.547 30.348 31.823 0.120 0.000 0.654 186 V HN 0.176 nan 8.190 nan 0.000 0.451 187 S N 0.380 116.126 115.700 0.078 0.000 2.447 187 S HA -0.102 4.368 4.470 -0.000 0.000 0.233 187 S C 1.316 175.922 174.600 0.010 0.000 1.006 187 S CA 1.207 59.427 58.200 0.032 0.000 0.957 187 S CB -0.342 62.866 63.200 0.014 0.000 0.773 187 S HN 0.705 nan 8.310 nan 0.000 0.507 188 N N 1.604 120.310 118.700 0.009 0.000 2.273 188 N HA 0.206 4.945 4.740 -0.000 0.000 0.231 188 N C -0.056 175.431 175.510 -0.039 0.000 1.134 188 N CA -0.111 52.920 53.050 -0.031 0.000 0.856 188 N CB -0.103 38.340 38.487 -0.073 0.000 1.068 188 N HN 0.331 nan 8.380 nan 0.000 0.510 189 N N 0.592 119.279 118.700 -0.021 0.000 2.740 189 N HA -0.193 4.547 4.740 -0.000 0.000 0.248 189 N C -1.190 174.301 175.510 -0.032 0.000 1.062 189 N CA 0.272 53.307 53.050 -0.025 0.000 0.704 189 N CB -0.755 37.717 38.487 -0.027 0.000 0.968 189 N HN 0.260 nan 8.380 nan 0.000 0.547 190 L N 0.100 121.307 121.223 -0.026 0.000 2.301 190 L HA 0.696 5.036 4.340 -0.000 0.000 0.264 190 L C -1.975 174.903 176.870 0.012 0.000 1.016 190 L CA -1.784 53.047 54.840 -0.016 0.000 0.821 190 L CB 1.749 43.781 42.059 -0.045 0.000 1.346 190 L HN -0.009 nan 8.230 nan 0.000 0.429 191 P HA 0.253 nan 4.420 nan 0.000 0.278 191 P C -0.969 176.443 177.300 0.186 0.000 1.258 191 P CA -0.507 62.624 63.100 0.051 0.000 0.811 191 P CB 1.000 32.718 31.700 0.029 0.000 1.063 192 L N 1.610 123.007 121.223 0.290 0.000 2.397 192 L HA 0.155 4.495 4.340 -0.000 0.000 0.271 192 L C 1.927 179.004 176.870 0.345 0.000 1.148 192 L CA -0.427 54.607 54.840 0.323 0.000 0.825 192 L CB -0.067 42.192 42.059 0.333 0.000 1.117 192 L HN 0.368 nan 8.230 nan 0.000 0.456 193 F N 2.305 122.360 119.950 0.176 0.000 2.287 193 F HA -0.272 4.255 4.527 -0.000 0.000 0.301 193 F C 2.176 178.007 175.800 0.052 0.000 1.069 193 F CA 1.535 59.620 58.000 0.142 0.000 1.372 193 F CB 0.124 39.239 39.000 0.192 0.000 1.056 193 F HN 0.639 nan 8.300 nan 0.000 0.523 194 A N -0.148 122.623 122.820 -0.081 0.000 1.986 194 A HA -0.219 4.101 4.320 -0.000 0.000 0.220 194 A C 1.900 179.231 177.584 -0.422 0.000 1.171 194 A CA 1.826 53.669 52.037 -0.324 0.000 0.640 194 A CB -1.416 17.342 19.000 -0.403 0.000 0.811 194 A HN 0.457 nan 8.150 nan 0.000 0.451 195 F N -0.231 119.655 119.950 -0.106 0.000 2.615 195 F HA 0.032 4.559 4.527 -0.000 0.000 0.297 195 F C 2.253 177.955 175.800 -0.164 0.000 1.124 195 F CA 0.969 58.911 58.000 -0.096 0.000 1.451 195 F CB 0.171 39.141 39.000 -0.051 0.000 1.103 195 F HN 0.194 nan 8.300 nan 0.000 0.569 196 E N -0.941 119.155 120.200 -0.173 0.000 2.364 196 E HA -0.077 4.273 4.350 -0.000 0.000 0.196 196 E C -0.017 176.304 176.600 -0.464 0.000 0.990 196 E CA 0.068 56.296 56.400 -0.286 0.000 0.886 196 E CB -0.321 29.193 29.700 -0.309 0.000 0.866 196 E HN 0.331 nan 8.360 nan 0.000 0.493 197 Y N 3.617 123.411 120.300 -0.843 0.000 2.697 197 Y HA -0.054 4.496 4.550 -0.000 0.000 0.349 197 Y C 0.888 176.595 175.900 -0.323 0.000 1.120 197 Y CA 0.057 57.742 58.100 -0.691 0.000 1.468 197 Y CB 0.018 38.038 38.460 -0.735 0.000 1.182 197 Y HN -0.141 nan 8.280 nan 0.000 0.525 198 K N 3.123 123.166 120.400 -0.595 0.000 2.455 198 K HA 0.187 4.507 4.320 -0.000 0.000 0.206 198 K C 0.109 176.416 176.600 -0.489 0.000 1.027 198 K CA -0.337 55.688 56.287 -0.438 0.000 1.113 198 K CB 0.450 32.808 32.500 -0.238 0.000 0.850 198 K HN 0.570 nan 8.250 nan 0.000 0.503 199 E N 1.239 120.930 120.200 -0.848 0.000 2.408 199 E HA 0.132 4.482 4.350 -0.000 0.000 0.259 199 E C -0.930 175.379 176.600 -0.485 0.000 1.110 199 E CA -0.589 55.424 56.400 -0.645 0.000 0.929 199 E CB 0.830 30.094 29.700 -0.727 0.000 0.971 199 E HN 0.051 nan 8.360 nan 0.000 0.438 200 V N 3.724 123.360 119.914 -0.464 0.000 2.604 200 V HA 0.438 4.558 4.120 -0.000 0.000 0.305 200 V C -0.799 175.036 176.094 -0.432 0.000 1.043 200 V CA -0.633 61.501 62.300 -0.277 0.000 0.888 200 V CB 1.118 32.857 31.823 -0.140 0.000 0.995 200 V HN 0.553 nan 8.190 nan 0.000 0.429 201 F N 3.193 123.175 119.950 0.054 0.000 2.575 201 F HA 0.556 5.083 4.527 -0.000 0.000 0.330 201 F C -1.389 174.450 175.800 0.066 0.000 1.056 201 F CA -1.883 56.167 58.000 0.084 0.000 0.964 201 F CB 1.458 40.533 39.000 0.125 0.000 1.258 201 F HN 0.317 nan 8.300 nan 0.000 0.484 202 P HA -0.075 nan 4.420 nan 0.000 0.216 202 P C -0.379 177.011 177.300 0.149 0.000 1.153 202 P CA 1.342 64.537 63.100 0.159 0.000 0.848 202 P CB 0.249 32.032 31.700 0.139 0.000 0.787 203 E N -0.146 120.153 120.200 0.164 0.000 2.248 203 E HA 0.206 4.556 4.350 -0.000 0.000 0.272 203 E C -0.276 176.397 176.600 0.122 0.000 1.008 203 E CA -0.514 55.955 56.400 0.115 0.000 0.856 203 E CB 0.533 30.277 29.700 0.074 0.000 1.120 203 E HN -0.094 nan 8.360 nan 0.000 0.397 204 N N 0.814 119.578 118.700 0.107 0.000 2.621 204 N HA 0.147 4.886 4.740 -0.000 0.000 0.237 204 N C 0.850 176.405 175.510 0.075 0.000 0.997 204 N CA -0.202 52.920 53.050 0.121 0.000 0.918 204 N CB 1.009 39.597 38.487 0.168 0.000 1.122 204 N HN 0.585 nan 8.380 nan 0.000 0.510 205 G N 1.520 110.293 108.800 -0.045 0.000 2.485 205 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.221 205 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.221 205 G C 0.891 175.767 174.900 -0.040 0.000 1.115 205 G CA 0.390 45.446 45.100 -0.072 0.000 0.751 205 G HN 0.700 nan 8.290 nan 0.000 0.567 206 W N 0.360 121.712 121.300 0.086 0.000 2.611 206 W HA 0.169 4.828 4.660 -0.000 0.000 0.251 206 W C 1.967 178.540 176.519 0.090 0.000 1.265 206 W CA 0.260 57.653 57.345 0.080 0.000 1.295 206 W CB 0.369 29.852 29.460 0.040 0.000 1.129 206 W HN 0.009 nan 8.180 nan 0.000 0.630 207 K N 0.200 120.756 120.400 0.261 0.000 2.374 207 K HA 0.089 4.409 4.320 -0.000 0.000 0.196 207 K C 1.771 178.454 176.600 0.138 0.000 1.023 207 K CA 0.074 56.467 56.287 0.176 0.000 1.103 207 K CB -0.350 32.231 32.500 0.135 0.000 0.848 207 K HN 0.215 nan 8.250 nan 0.000 0.528 208 L N 0.334 121.648 121.223 0.151 0.000 1.994 208 L HA -0.072 4.267 4.340 -0.000 0.000 0.208 208 L C 0.257 177.229 176.870 0.170 0.000 1.071 208 L CA 1.562 56.472 54.840 0.117 0.000 0.745 208 L CB -0.395 41.697 42.059 0.056 0.000 0.892 208 L HN 0.091 nan 8.230 nan 0.000 0.431 209 Y N 1.704 122.047 120.300 0.073 0.000 2.326 209 Y HA 0.309 4.859 4.550 -0.000 0.000 0.337 209 Y C -0.728 175.214 175.900 0.071 0.000 1.023 209 Y CA -1.564 56.577 58.100 0.069 0.000 1.143 209 Y CB 0.511 39.018 38.460 0.079 0.000 1.183 209 Y HN 0.134 nan 8.280 nan 0.000 0.485 210 D N 8.790 128.905 120.400 -0.475 0.000 2.440 210 D HA 0.338 4.978 4.640 -0.000 0.000 0.252 210 D C -2.256 173.648 176.300 -0.659 0.000 1.180 210 D CA -2.483 51.234 54.000 -0.470 0.000 0.894 210 D CB 2.070 42.767 40.800 -0.171 0.000 1.111 210 D HN 0.283 nan 8.370 nan 0.000 0.544 211 P HA -0.208 nan 4.420 nan 0.000 0.216 211 P C 1.647 178.750 177.300 -0.329 0.000 1.167 211 P CA 0.683 63.430 63.100 -0.588 0.000 0.914 211 P CB 0.289 31.827 31.700 -0.269 0.000 0.793 212 L N -1.340 119.825 121.223 -0.097 0.000 2.042 212 L HA -0.157 4.183 4.340 -0.000 0.000 0.210 212 L C 2.328 179.213 176.870 0.024 0.000 1.076 212 L CA 1.662 56.540 54.840 0.064 0.000 0.749 212 L CB -1.247 40.837 42.059 0.042 0.000 0.893 212 L HN -0.111 nan 8.230 nan 0.000 0.432 213 L N -0.967 120.220 121.223 -0.060 0.000 2.109 213 L HA -0.174 4.165 4.340 -0.000 0.000 0.207 213 L C 2.489 179.325 176.870 -0.056 0.000 1.086 213 L CA 1.432 56.245 54.840 -0.046 0.000 0.760 213 L CB -0.226 41.802 42.059 -0.052 0.000 0.910 213 L HN 0.404 nan 8.230 nan 0.000 0.437 214 E N -0.448 119.692 120.200 -0.099 0.000 2.047 214 E HA -0.268 4.082 4.350 -0.000 0.000 0.191 214 E C 1.966 178.539 176.600 -0.046 0.000 0.987 214 E CA 1.871 58.232 56.400 -0.064 0.000 0.799 214 E CB -0.612 29.100 29.700 0.019 0.000 0.752 214 E HN 0.597 nan 8.360 nan 0.000 0.449 215 Y N 0.254 120.582 120.300 0.047 0.000 2.181 215 Y HA -0.136 4.414 4.550 -0.000 0.000 0.288 215 Y C 2.586 178.467 175.900 -0.031 0.000 1.146 215 Y CA 1.037 59.146 58.100 0.014 0.000 1.164 215 Y CB -0.059 38.420 38.460 0.032 0.000 0.982 215 Y HN -0.020 nan 8.280 nan 0.000 0.515 216 R N 0.297 120.869 120.500 0.119 0.000 2.091 216 R HA -0.201 4.139 4.340 -0.000 0.000 0.238 216 R C 2.310 178.598 176.300 -0.021 0.000 1.136 216 R CA 1.334 57.458 56.100 0.039 0.000 0.959 216 R CB -0.523 29.787 30.300 0.016 0.000 0.856 216 R HN 0.365 nan 8.270 nan 0.000 0.437 217 R N 1.079 121.541 120.500 -0.063 0.000 2.127 217 R HA -0.146 4.194 4.340 -0.000 0.000 0.238 217 R C 1.617 177.831 176.300 -0.142 0.000 1.134 217 R CA 1.492 57.505 56.100 -0.144 0.000 0.975 217 R CB 0.049 30.188 30.300 -0.268 0.000 0.865 217 R HN 0.338 nan 8.270 nan 0.000 0.447 218 Q N -1.085 118.656 119.800 -0.098 0.000 2.403 218 Q HA 0.102 4.442 4.340 -0.000 0.000 0.203 218 Q C 0.412 176.332 176.000 -0.133 0.000 0.932 218 Q CA 0.484 56.195 55.803 -0.154 0.000 0.945 218 Q CB 0.978 29.634 28.738 -0.136 0.000 1.045 218 Q HN 0.621 nan 8.270 nan 0.000 0.511 219 G N 1.537 110.296 108.800 -0.068 0.000 2.182 219 G HA2 -0.198 3.761 3.960 -0.000 0.000 0.248 219 G HA3 -0.198 3.761 3.960 -0.000 0.000 0.248 219 G C -0.077 174.811 174.900 -0.021 0.000 1.042 219 G CA -0.245 44.826 45.100 -0.047 0.000 0.775 219 G HN 0.223 nan 8.290 nan 0.000 0.501 220 I N 1.314 121.888 120.570 0.007 0.000 2.412 220 I HA 0.365 4.535 4.170 -0.000 0.000 0.296 220 I C -1.510 174.637 176.117 0.050 0.000 0.987 220 I CA -2.614 58.702 61.300 0.026 0.000 1.180 220 I CB 1.288 39.270 38.000 -0.030 0.000 1.340 220 I HN -0.014 nan 8.210 nan 0.000 0.455 221 P HA 0.098 nan 4.420 nan 0.000 0.269 221 P C -1.068 176.264 177.300 0.054 0.000 1.209 221 P CA 0.063 63.191 63.100 0.046 0.000 0.776 221 P CB 1.233 32.955 31.700 0.037 0.000 0.876 222 N N 1.438 120.186 118.700 0.079 0.000 3.566 222 N HA 0.129 4.869 4.740 -0.000 0.000 0.354 222 N C 0.719 176.259 175.510 0.050 0.000 1.632 222 N CA -0.443 52.646 53.050 0.065 0.000 0.690 222 N CB -0.016 38.518 38.487 0.078 0.000 2.273 222 N HN 0.265 nan 8.380 nan 0.000 0.643 223 E N -0.362 119.859 120.200 0.035 0.000 2.112 223 E HA 0.095 4.445 4.350 -0.000 0.000 0.190 223 E C 1.015 177.589 176.600 -0.043 0.000 0.979 223 E CA 1.181 57.581 56.400 -0.001 0.000 0.814 223 E CB -0.014 29.683 29.700 -0.004 0.000 0.762 223 E HN 0.507 nan 8.360 nan 0.000 0.460 224 S N -0.262 115.418 115.700 -0.034 0.000 2.470 224 S HA 0.039 4.509 4.470 -0.000 0.000 0.222 224 S C -0.216 174.092 174.600 -0.488 0.000 1.024 224 S CA 0.250 58.315 58.200 -0.224 0.000 0.931 224 S CB 0.159 63.279 63.200 -0.134 0.000 0.791 224 S HN 0.200 nan 8.310 nan 0.000 0.513 225 W N 2.777 124.049 121.300 -0.046 0.000 2.739 225 W HA 0.533 5.193 4.660 -0.000 0.000 0.331 225 W C -0.042 176.443 176.519 -0.058 0.000 1.049 225 W CA -0.994 56.318 57.345 -0.056 0.000 1.234 225 W CB 0.964 30.382 29.460 -0.069 0.000 1.404 225 W HN -0.058 nan 8.180 nan 0.000 0.477 226 R N 2.394 122.979 120.500 0.141 0.000 2.873 226 R HA 0.833 5.173 4.340 -0.000 0.000 0.264 226 R C -0.963 175.378 176.300 0.069 0.000 1.026 226 R CA -0.894 55.251 56.100 0.076 0.000 1.002 226 R CB 1.629 31.950 30.300 0.035 0.000 1.174 226 R HN 0.557 nan 8.270 nan 0.000 0.488 227 I N 1.615 122.204 120.570 0.032 0.000 2.321 227 I HA 0.164 4.334 4.170 -0.000 0.000 0.291 227 I C 0.127 176.271 176.117 0.045 0.000 0.998 227 I CA -0.553 60.757 61.300 0.016 0.000 1.227 227 I CB 1.917 39.924 38.000 0.011 0.000 1.368 227 I HN 0.663 nan 8.210 nan 0.000 0.466 228 T N 5.374 119.966 114.554 0.064 0.000 2.902 228 T HA 0.317 4.667 4.350 -0.000 0.000 0.283 228 T C 0.590 175.324 174.700 0.056 0.000 1.009 228 T CA -0.525 61.614 62.100 0.065 0.000 1.051 228 T CB 0.955 69.875 68.868 0.087 0.000 0.999 228 T HN 0.600 nan 8.240 nan 0.000 0.474 229 K N 3.903 124.325 120.400 0.037 0.000 2.397 229 K HA 0.279 4.599 4.320 -0.000 0.000 0.202 229 K C 1.683 178.286 176.600 0.005 0.000 1.022 229 K CA -0.143 56.154 56.287 0.017 0.000 1.141 229 K CB 0.131 32.635 32.500 0.006 0.000 0.857 229 K HN 0.623 nan 8.250 nan 0.000 0.514 230 I N 1.243 121.828 120.570 0.025 0.000 2.399 230 I HA -0.280 3.890 4.170 -0.000 0.000 0.254 230 I C 1.226 177.348 176.117 0.008 0.000 1.146 230 I CA 1.348 62.661 61.300 0.022 0.000 1.412 230 I CB 0.096 38.121 38.000 0.042 0.000 1.076 230 I HN 0.263 nan 8.210 nan 0.000 0.432 231 N N 0.541 119.244 118.700 0.005 0.000 2.238 231 N HA -0.021 4.719 4.740 -0.000 0.000 0.222 231 N C 1.015 176.406 175.510 -0.199 0.000 1.133 231 N CA -0.116 52.919 53.050 -0.025 0.000 0.854 231 N CB 0.245 38.779 38.487 0.078 0.000 1.041 231 N HN 0.383 nan 8.380 nan 0.000 0.510 232 E N 0.339 120.440 120.200 -0.166 0.000 2.273 232 E HA -0.123 4.226 4.350 -0.000 0.000 0.198 232 E C 0.577 176.950 176.600 -0.378 0.000 1.002 232 E CA 0.926 57.187 56.400 -0.231 0.000 0.828 232 E CB 0.242 29.874 29.700 -0.113 0.000 0.747 232 E HN 0.305 nan 8.360 nan 0.000 0.491 233 R N -0.664 119.654 120.500 -0.304 0.000 2.690 233 R HA 0.096 4.436 4.340 -0.000 0.000 0.419 233 R C -0.722 175.521 176.300 -0.096 0.000 1.090 233 R CA -0.219 55.735 56.100 -0.243 0.000 1.064 233 R CB 0.363 30.623 30.300 -0.066 0.000 1.391 233 R HN 0.204 nan 8.270 nan 0.000 0.586 234 Y N -0.638 119.694 120.300 0.052 0.000 3.721 234 Y HA -0.356 4.194 4.550 -0.000 0.000 0.218 234 Y C 1.180 177.108 175.900 0.047 0.000 1.188 234 Y CA 0.581 58.717 58.100 0.060 0.000 1.607 234 Y CB -1.803 36.696 38.460 0.065 0.000 1.496 234 Y HN 0.346 nan 8.280 nan 0.000 0.626 235 E N -0.118 120.145 120.200 0.105 0.000 2.107 235 E HA -0.144 4.206 4.350 -0.000 0.000 0.191 235 E C 2.030 178.667 176.600 0.062 0.000 0.982 235 E CA 1.057 57.502 56.400 0.074 0.000 0.809 235 E CB -0.070 29.654 29.700 0.039 0.000 0.756 235 E HN 0.464 nan 8.360 nan 0.000 0.459 236 L N -0.152 121.106 121.223 0.057 0.000 2.005 236 L HA -0.028 4.312 4.340 -0.000 0.000 0.207 236 L C 0.527 177.403 176.870 0.010 0.000 1.072 236 L CA 1.351 56.210 54.840 0.031 0.000 0.744 236 L CB 0.305 42.387 42.059 0.040 0.000 0.895 236 L HN 0.192 nan 8.230 nan 0.000 0.433 237 C N 0.447 119.778 119.300 0.051 0.000 2.727 237 C HA 0.343 4.803 4.460 -0.000 0.000 0.369 237 C C 0.695 175.785 174.990 0.168 0.000 1.067 237 C CA -0.502 58.522 59.018 0.010 0.000 1.273 237 C CB -0.133 27.453 27.740 -0.255 0.000 1.778 237 C HN 0.686 nan 8.230 nan 0.000 0.467 238 D N 2.601 123.091 120.400 0.150 0.000 2.378 238 D HA -0.074 4.565 4.640 -0.000 0.000 0.227 238 D C 1.360 177.726 176.300 0.111 0.000 1.012 238 D CA 1.387 55.480 54.000 0.155 0.000 0.905 238 D CB -0.145 40.715 40.800 0.100 0.000 0.895 238 D HN 0.678 nan 8.370 nan 0.000 0.532 239 T N -4.522 110.164 114.554 0.220 0.000 3.054 239 T HA 0.127 4.477 4.350 -0.000 0.000 0.255 239 T C 0.107 175.062 174.700 0.424 0.000 1.035 239 T CA -0.482 61.798 62.100 0.300 0.000 0.941 239 T CB -0.301 68.843 68.868 0.461 0.000 1.026 239 T HN -0.088 nan 8.240 nan 0.000 0.533 240 Y N 2.817 123.203 120.300 0.142 0.000 2.432 240 Y HA 0.548 5.098 4.550 -0.000 0.000 0.322 240 Y C -2.181 173.773 175.900 0.090 0.000 1.246 240 Y CA -3.113 55.036 58.100 0.082 0.000 1.268 240 Y CB 1.097 39.629 38.460 0.119 0.000 1.276 240 Y HN -0.013 nan 8.280 nan 0.000 0.499 241 P HA 0.130 nan 4.420 nan 0.000 0.277 241 P C -0.287 177.137 177.300 0.206 0.000 1.271 241 P CA 0.106 63.236 63.100 0.049 0.000 0.795 241 P CB 1.115 32.715 31.700 -0.167 0.000 1.101 242 A N 1.159 124.098 122.820 0.198 0.000 1.877 242 A HA -0.033 4.286 4.320 -0.000 0.000 0.216 242 A C 1.391 178.977 177.584 0.004 0.000 1.186 242 A CA 1.235 53.242 52.037 -0.050 0.000 0.620 242 A CB -1.027 17.898 19.000 -0.124 0.000 0.822 242 A HN 0.493 nan 8.150 nan 0.000 0.443 243 L N 0.433 121.700 121.223 0.074 0.000 2.309 243 L HA 0.530 4.870 4.340 -0.000 0.000 0.282 243 L C -0.889 176.084 176.870 0.172 0.000 1.036 243 L CA -0.345 54.567 54.840 0.121 0.000 0.806 243 L CB 1.452 43.613 42.059 0.170 0.000 1.220 243 L HN 0.240 nan 8.230 nan 0.000 0.429 244 L N 3.519 124.833 121.223 0.151 0.000 2.401 244 L HA 0.595 4.935 4.340 -0.000 0.000 0.266 244 L C -0.776 176.155 176.870 0.102 0.000 0.991 244 L CA -0.913 54.034 54.840 0.178 0.000 0.818 244 L CB 2.617 44.816 42.059 0.234 0.000 1.321 244 L HN 0.204 nan 8.230 nan 0.000 0.413 245 V N 3.270 123.222 119.914 0.063 0.000 2.370 245 V HA 0.549 4.669 4.120 -0.000 0.000 0.283 245 V C -0.012 176.270 176.094 0.314 0.000 1.023 245 V CA -0.515 61.798 62.300 0.022 0.000 0.857 245 V CB 1.739 33.373 31.823 -0.314 0.000 0.985 245 V HN 0.540 nan 8.190 nan 0.000 0.443 246 V N 3.532 123.681 119.914 0.392 0.000 3.141 246 V HA 0.769 4.889 4.120 -0.000 0.000 0.312 246 V C -2.923 173.278 176.094 0.179 0.000 1.157 246 V CA -3.217 59.357 62.300 0.456 0.000 1.041 246 V CB 2.172 34.228 31.823 0.388 0.000 1.071 246 V HN 0.584 nan 8.190 nan 0.000 0.441 247 P HA 0.192 nan 4.420 nan 0.000 0.264 247 P C 0.772 177.857 177.300 -0.358 0.000 1.193 247 P CA 0.835 63.478 63.100 -0.761 0.000 0.763 247 P CB 0.893 32.127 31.700 -0.778 0.000 0.810 248 A N 4.534 127.146 122.820 -0.346 0.000 1.997 248 A HA -0.245 4.075 4.320 -0.000 0.000 0.221 248 A C 1.537 179.043 177.584 -0.130 0.000 1.172 248 A CA 2.189 54.126 52.037 -0.166 0.000 0.645 248 A CB -1.373 17.540 19.000 -0.145 0.000 0.813 248 A HN 0.796 nan 8.150 nan 0.000 0.454 249 N N -1.395 117.202 118.700 -0.171 0.000 2.322 249 N HA 0.168 4.907 4.740 -0.000 0.000 0.194 249 N C -0.279 175.181 175.510 -0.084 0.000 1.126 249 N CA -0.320 52.661 53.050 -0.116 0.000 0.845 249 N CB 0.232 38.645 38.487 -0.123 0.000 0.976 249 N HN 0.245 nan 8.380 nan 0.000 0.475 250 I N 2.545 123.070 120.570 -0.074 0.000 2.330 250 I HA 0.351 4.521 4.170 -0.000 0.000 0.289 250 I C -2.174 173.968 176.117 0.042 0.000 1.001 250 I CA -2.719 58.582 61.300 0.003 0.000 1.193 250 I CB 0.851 38.887 38.000 0.060 0.000 1.345 250 I HN 0.020 nan 8.210 nan 0.000 0.461 251 P HA 0.191 nan 4.420 nan 0.000 0.277 251 P C -0.009 177.324 177.300 0.055 0.000 1.240 251 P CA -0.239 62.883 63.100 0.037 0.000 0.798 251 P CB 1.595 33.308 31.700 0.021 0.000 0.979 252 D N 1.117 121.546 120.400 0.048 0.000 2.133 252 D HA -0.210 4.430 4.640 -0.000 0.000 0.195 252 D C 1.607 177.931 176.300 0.039 0.000 0.997 252 D CA 1.613 55.643 54.000 0.049 0.000 0.840 252 D CB -0.500 40.323 40.800 0.038 0.000 0.947 252 D HN 0.531 nan 8.370 nan 0.000 0.452 253 E N 0.823 121.040 120.200 0.029 0.000 2.209 253 E HA -0.190 4.160 4.350 -0.000 0.000 0.196 253 E C 1.686 178.299 176.600 0.022 0.000 0.993 253 E CA 1.108 57.521 56.400 0.021 0.000 0.819 253 E CB 0.020 29.729 29.700 0.014 0.000 0.745 253 E HN 0.178 nan 8.360 nan 0.000 0.477 254 E N -0.150 120.071 120.200 0.035 0.000 2.112 254 E HA -0.049 4.301 4.350 -0.000 0.000 0.190 254 E C 2.215 178.839 176.600 0.040 0.000 0.979 254 E CA 0.512 56.938 56.400 0.042 0.000 0.814 254 E CB -0.146 29.593 29.700 0.064 0.000 0.762 254 E HN 0.383 nan 8.360 nan 0.000 0.460 255 L N 0.852 122.105 121.223 0.051 0.000 2.079 255 L HA -0.208 4.132 4.340 -0.000 0.000 0.210 255 L C 2.397 179.257 176.870 -0.016 0.000 1.081 255 L CA 1.295 56.144 54.840 0.015 0.000 0.752 255 L CB -0.382 41.709 42.059 0.055 0.000 0.896 255 L HN 0.047 nan 8.230 nan 0.000 0.433 256 K N -0.332 120.071 120.400 0.004 0.000 2.147 256 K HA -0.143 4.176 4.320 -0.000 0.000 0.205 256 K C 2.252 178.850 176.600 -0.003 0.000 1.049 256 K CA 1.065 57.352 56.287 -0.000 0.000 0.936 256 K CB -0.086 32.419 32.500 0.008 0.000 0.722 256 K HN 0.320 nan 8.250 nan 0.000 0.446 257 R N 0.364 120.863 120.500 -0.001 0.000 2.075 257 R HA -0.022 4.318 4.340 -0.000 0.000 0.226 257 R C 2.321 178.627 176.300 0.009 0.000 1.114 257 R CA 0.851 56.953 56.100 0.002 0.000 0.972 257 R CB -0.436 29.862 30.300 -0.004 0.000 0.869 257 R HN 0.009 nan 8.270 nan 0.000 0.437 258 V N 1.589 121.491 119.914 -0.020 0.000 2.392 258 V HA -0.244 3.876 4.120 -0.000 0.000 0.249 258 V C 2.534 178.622 176.094 -0.009 0.000 1.059 258 V CA 1.950 64.232 62.300 -0.030 0.000 1.051 258 V CB -0.747 30.955 31.823 -0.202 0.000 0.658 258 V HN 0.360 nan 8.190 nan 0.000 0.455 259 A N 0.687 123.479 122.820 -0.048 0.000 1.978 259 A HA -0.199 4.121 4.320 -0.000 0.000 0.220 259 A C 2.434 180.002 177.584 -0.028 0.000 1.170 259 A CA 2.150 54.150 52.037 -0.061 0.000 0.636 259 A CB -0.592 18.370 19.000 -0.064 0.000 0.810 259 A HN 0.709 nan 8.150 nan 0.000 0.448 260 S N -2.290 113.421 115.700 0.018 0.000 2.527 260 S HA 0.052 4.522 4.470 -0.000 0.000 0.222 260 S C 1.442 176.096 174.600 0.089 0.000 0.985 260 S CA 0.788 59.009 58.200 0.034 0.000 0.921 260 S CB -0.401 62.823 63.200 0.041 0.000 0.772 260 S HN 0.474 nan 8.310 nan 0.000 0.529 261 F N 2.379 122.295 119.950 -0.058 0.000 2.582 261 F HA 0.440 4.967 4.527 -0.000 0.000 0.290 261 F C 0.881 176.639 175.800 -0.070 0.000 1.115 261 F CA -0.308 57.664 58.000 -0.048 0.000 1.445 261 F CB 0.224 39.209 39.000 -0.025 0.000 1.126 261 F HN -0.050 nan 8.300 nan 0.000 0.574 262 R N 0.982 121.427 120.500 -0.092 0.000 2.349 262 R HA 0.165 4.505 4.340 -0.000 0.000 0.299 262 R C 0.172 176.340 176.300 -0.220 0.000 1.027 262 R CA -0.332 55.644 56.100 -0.207 0.000 0.958 262 R CB 1.122 31.340 30.300 -0.137 0.000 1.047 262 R HN 0.010 nan 8.270 nan 0.000 0.468 263 S N 1.979 117.521 115.700 -0.263 0.000 2.575 263 S HA -0.056 4.413 4.470 -0.000 0.000 0.295 263 S C 0.519 174.985 174.600 -0.224 0.000 1.267 263 S CA 0.315 58.374 58.200 -0.236 0.000 1.074 263 S CB 0.006 63.051 63.200 -0.258 0.000 0.829 263 S HN 0.627 nan 8.310 nan 0.000 0.497 264 R N 2.785 123.181 120.500 -0.173 0.000 3.863 264 R HA -0.216 4.124 4.340 -0.000 0.000 0.313 264 R C 1.117 177.325 176.300 -0.154 0.000 1.202 264 R CA 0.696 56.714 56.100 -0.138 0.000 0.852 264 R CB -2.333 27.866 30.300 -0.168 0.000 1.292 264 R HN 1.324 nan 8.270 nan 0.000 0.519 265 G N 0.377 109.075 108.800 -0.170 0.000 2.168 265 G HA2 -0.400 3.560 3.960 -0.000 0.000 0.257 265 G HA3 -0.400 3.560 3.960 -0.000 0.000 0.257 265 G C 0.174 174.851 174.900 -0.372 0.000 0.997 265 G CA 0.650 45.630 45.100 -0.199 0.000 0.708 265 G HN 0.457 nan 8.290 nan 0.000 0.520 266 R N 0.766 121.021 120.500 -0.408 0.000 3.268 266 R HA 0.391 4.730 4.340 -0.000 0.000 0.217 266 R C 1.619 177.769 176.300 -0.249 0.000 1.568 266 R CA 0.030 55.744 56.100 -0.642 0.000 1.322 266 R CB -0.279 29.900 30.300 -0.202 0.000 1.280 266 R HN 0.726 nan 8.270 nan 0.000 0.667 267 I N -1.399 119.026 120.570 -0.242 0.000 3.138 267 I HA 0.317 4.486 4.170 -0.000 0.000 0.288 267 I C -2.175 174.043 176.117 0.168 0.000 1.148 267 I CA -2.638 58.625 61.300 -0.062 0.000 1.315 267 I CB 0.240 38.141 38.000 -0.165 0.000 1.426 267 I HN 0.083 nan 8.210 nan 0.000 0.615 268 P HA 0.184 nan 4.420 nan 0.000 0.271 268 P C -0.803 176.778 177.300 0.469 0.000 1.226 268 P CA -0.060 63.239 63.100 0.332 0.000 0.765 268 P CB 0.954 32.913 31.700 0.432 0.000 0.835 269 V N 1.694 121.863 119.914 0.425 0.000 3.078 269 V HA 0.509 4.629 4.120 -0.000 0.000 0.311 269 V C -0.573 175.674 176.094 0.256 0.000 1.138 269 V CA -1.498 61.056 62.300 0.424 0.000 1.007 269 V CB 1.852 33.958 31.823 0.471 0.000 1.045 269 V HN 0.208 nan 8.190 nan 0.000 0.432 270 L N 2.339 123.650 121.223 0.147 0.000 2.453 270 L HA 0.452 4.791 4.340 -0.000 0.000 0.272 270 L C 1.105 178.015 176.870 0.067 0.000 1.182 270 L CA 1.309 56.097 54.840 -0.086 0.000 0.858 270 L CB 1.330 43.119 42.059 -0.449 0.000 1.120 270 L HN 0.927 nan 8.230 nan 0.000 0.474 271 S N 2.904 118.623 115.700 0.032 0.000 2.691 271 S HA 0.214 4.684 4.470 -0.000 0.000 0.241 271 S C -0.827 173.930 174.600 0.261 0.000 1.077 271 S CA -0.041 58.214 58.200 0.091 0.000 0.900 271 S CB 0.191 63.364 63.200 -0.045 0.000 0.805 271 S HN 0.680 nan 8.310 nan 0.000 0.529 272 W N 0.480 121.765 121.300 -0.025 0.000 3.296 272 W HA 0.665 5.325 4.660 -0.000 0.000 0.314 272 W C -2.077 174.407 176.519 -0.059 0.000 1.238 272 W CA -0.696 56.660 57.345 0.018 0.000 1.193 272 W CB 1.043 30.548 29.460 0.076 0.000 1.383 272 W HN 0.006 nan 8.180 nan 0.000 0.545 273 I N 4.993 125.110 120.570 -0.755 0.000 2.545 273 I HA 0.290 4.460 4.170 -0.000 0.000 0.292 273 I C -0.607 174.790 176.117 -1.200 0.000 1.040 273 I CA -0.890 60.008 61.300 -0.670 0.000 1.068 273 I CB 1.380 39.073 38.000 -0.512 0.000 1.251 273 I HN 0.455 nan 8.210 nan 0.000 0.424 274 H N 8.893 127.536 119.070 -0.711 0.000 2.848 274 H HA 0.222 4.778 4.556 -0.000 0.000 0.317 274 H C -1.872 173.248 175.328 -0.346 0.000 1.046 274 H CA -1.361 54.380 56.048 -0.511 0.000 1.470 274 H CB 1.625 31.395 29.762 0.013 0.000 1.483 274 H HN 0.428 nan 8.280 nan 0.000 0.548 275 P HA -0.111 nan 4.420 nan 0.000 0.225 275 P C 0.943 178.268 177.300 0.040 0.000 1.148 275 P CA 1.080 64.079 63.100 -0.169 0.000 0.779 275 P CB 0.532 32.115 31.700 -0.196 0.000 0.780 276 E N 0.197 120.580 120.200 0.305 0.000 2.228 276 E HA -0.033 4.317 4.350 -0.000 0.000 0.197 276 E C 1.978 178.661 176.600 0.138 0.000 0.909 276 E CA 0.663 57.201 56.400 0.229 0.000 0.911 276 E CB 0.147 30.005 29.700 0.265 0.000 0.887 276 E HN 0.171 nan 8.360 nan 0.000 0.481 277 S N -0.193 115.562 115.700 0.092 0.000 2.478 277 S HA -0.028 4.441 4.470 -0.000 0.000 0.222 277 S C 0.804 175.417 174.600 0.023 0.000 1.008 277 S CA 0.395 58.564 58.200 -0.052 0.000 0.928 277 S CB 0.372 63.412 63.200 -0.266 0.000 0.781 277 S HN 0.268 nan 8.310 nan 0.000 0.518 278 Q N -0.519 119.328 119.800 0.079 0.000 2.424 278 Q HA -0.156 4.184 4.340 -0.000 0.000 0.234 278 Q C 0.297 176.366 176.000 0.115 0.000 0.748 278 Q CA 0.934 56.788 55.803 0.086 0.000 1.286 278 Q CB -2.715 26.085 28.738 0.103 0.000 1.494 278 Q HN 0.872 nan 8.270 nan 0.000 0.683 279 A N 1.209 124.089 122.820 0.101 0.000 2.425 279 A HA 0.529 4.849 4.320 -0.000 0.000 0.249 279 A C 0.917 178.600 177.584 0.166 0.000 1.084 279 A CA 0.845 52.964 52.037 0.137 0.000 0.781 279 A CB 0.394 19.461 19.000 0.113 0.000 1.019 279 A HN 0.380 nan 8.150 nan 0.000 0.490 280 T N -0.735 113.923 114.554 0.173 0.000 2.926 280 T HA 0.722 5.072 4.350 -0.000 0.000 0.289 280 T C -0.393 174.417 174.700 0.184 0.000 1.054 280 T CA -0.582 61.583 62.100 0.110 0.000 1.015 280 T CB 1.032 69.872 68.868 -0.046 0.000 1.167 280 T HN 0.390 nan 8.240 nan 0.000 0.526 281 I N 2.408 123.082 120.570 0.174 0.000 2.354 281 I HA 0.374 4.544 4.170 -0.000 0.000 0.286 281 I C 0.512 176.677 176.117 0.080 0.000 1.007 281 I CA -0.640 60.754 61.300 0.157 0.000 1.167 281 I CB 1.595 39.696 38.000 0.168 0.000 1.320 281 I HN 0.904 nan 8.210 nan 0.000 0.458 282 T N 3.414 118.034 114.554 0.109 0.000 2.945 282 T HA 0.809 5.159 4.350 -0.000 0.000 0.286 282 T C -0.270 174.487 174.700 0.096 0.000 1.025 282 T CA -0.970 61.201 62.100 0.118 0.000 1.039 282 T CB 1.833 70.842 68.868 0.234 0.000 1.068 282 T HN 0.713 nan 8.240 nan 0.000 0.497 283 R N -0.616 119.927 120.500 0.072 0.000 2.771 283 R HA 0.878 5.218 4.340 -0.000 0.000 0.274 283 R C -0.844 175.545 176.300 0.149 0.000 0.987 283 R CA -1.059 55.064 56.100 0.038 0.000 0.908 283 R CB 1.166 31.364 30.300 -0.171 0.000 1.213 283 R HN 1.115 nan 8.270 nan 0.000 0.468 284 C N -1.190 118.207 119.300 0.162 0.000 3.260 284 C HA 0.733 5.193 4.460 -0.000 0.000 0.366 284 C C -0.202 174.835 174.990 0.078 0.000 1.537 284 C CA -0.408 58.720 59.018 0.183 0.000 1.160 284 C CB 1.133 28.956 27.740 0.138 0.000 1.760 284 C HN 1.123 nan 8.230 nan 0.000 0.432 285 S N 0.365 116.035 115.700 -0.051 0.000 2.745 285 S HA 0.643 5.113 4.470 -0.000 0.000 0.292 285 S C -0.449 173.909 174.600 -0.403 0.000 1.127 285 S CA -0.406 57.680 58.200 -0.190 0.000 1.007 285 S CB 0.629 63.683 63.200 -0.245 0.000 1.165 285 S HN 1.247 nan 8.310 nan 0.000 0.544 286 Q N 0.352 119.881 119.800 -0.452 0.000 2.394 286 Q HA 0.405 4.745 4.340 -0.000 0.000 0.248 286 Q C -2.540 173.179 176.000 -0.469 0.000 0.992 286 Q CA -1.670 53.773 55.803 -0.599 0.000 0.888 286 Q CB -0.331 28.235 28.738 -0.286 0.000 1.257 286 Q HN 0.389 nan 8.270 nan 0.000 0.462 287 P HA 0.097 nan 4.420 nan 0.000 0.284 287 P C -0.568 176.303 177.300 -0.715 0.000 1.253 287 P CA -0.315 62.407 63.100 -0.630 0.000 0.800 287 P CB 0.720 32.228 31.700 -0.320 0.000 0.961 288 M N 3.856 122.820 119.600 -1.060 0.000 3.422 288 M HA 0.050 4.530 4.480 -0.000 0.000 0.248 288 M C 1.088 177.117 176.300 -0.450 0.000 1.433 288 M CA -0.346 54.592 55.300 -0.604 0.000 1.592 288 M CB -0.602 31.740 32.600 -0.430 0.000 1.078 288 M HN 0.118 nan 8.290 nan 0.000 0.578 289 V N 0.834 120.586 119.914 -0.270 0.000 2.407 289 V HA 0.104 4.223 4.120 -0.000 0.000 0.245 289 V C 1.506 177.593 176.094 -0.012 0.000 1.041 289 V CA 1.467 63.747 62.300 -0.034 0.000 1.040 289 V CB -0.959 30.838 31.823 -0.043 0.000 0.671 289 V HN 0.979 nan 8.190 nan 0.000 0.455 290 G N 0.018 108.791 108.800 -0.046 0.000 2.855 290 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.352 290 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.352 290 G C 0.610 175.507 174.900 -0.006 0.000 1.415 290 G CA 0.404 45.492 45.100 -0.020 0.000 0.871 290 G HN 1.105 nan 8.290 nan 0.000 0.543 291 V N -2.065 117.850 119.914 0.002 0.000 2.392 291 V HA 0.074 4.193 4.120 -0.000 0.000 0.249 291 V C 1.672 177.772 176.094 0.010 0.000 1.059 291 V CA 2.493 64.798 62.300 0.009 0.000 1.051 291 V CB -1.253 30.577 31.823 0.010 0.000 0.658 291 V HN 1.794 nan 8.190 nan 0.000 0.455 292 S N 0.717 116.424 115.700 0.012 0.000 2.632 292 S HA 0.616 5.085 4.470 -0.000 0.000 0.271 292 S C 0.900 175.512 174.600 0.020 0.000 1.260 292 S CA 0.021 58.230 58.200 0.015 0.000 1.010 292 S CB 1.249 64.460 63.200 0.019 0.000 0.965 292 S HN 0.726 nan 8.310 nan 0.000 0.534 293 G N 0.876 109.688 108.800 0.020 0.000 3.356 293 G HA2 0.054 4.014 3.960 -0.000 0.000 0.239 293 G HA3 0.054 4.014 3.960 -0.000 0.000 0.239 293 G C 0.194 175.127 174.900 0.056 0.000 1.252 293 G CA -0.442 44.674 45.100 0.027 0.000 1.611 293 G HN 0.554 nan 8.290 nan 0.000 0.580 294 K N 0.670 121.120 120.400 0.083 0.000 2.530 294 K HA 0.041 4.361 4.320 -0.000 0.000 0.280 294 K C 0.499 177.210 176.600 0.185 0.000 1.004 294 K CA 0.797 57.161 56.287 0.128 0.000 1.071 294 K CB 0.463 33.071 32.500 0.181 0.000 0.876 294 K HN 0.350 nan 8.250 nan 0.000 0.487 295 R N 0.893 121.406 120.500 0.022 0.000 2.778 295 R HA 0.235 4.575 4.340 -0.000 0.000 0.277 295 R C -0.612 175.384 176.300 -0.508 0.000 0.977 295 R CA -0.662 55.343 56.100 -0.159 0.000 0.950 295 R CB 2.010 32.217 30.300 -0.155 0.000 1.165 295 R HN 0.418 nan 8.270 nan 0.000 0.474 296 S N 1.082 116.176 115.700 -1.010 0.000 2.594 296 S HA 0.188 4.658 4.470 -0.000 0.000 0.322 296 S C 0.234 174.536 174.600 -0.496 0.000 1.085 296 S CA -0.666 56.971 58.200 -0.939 0.000 1.116 296 S CB 0.818 63.061 63.200 -1.595 0.000 0.979 296 S HN 0.496 nan 8.310 nan 0.000 0.465 297 K N 3.274 123.488 120.400 -0.309 0.000 2.103 297 K HA -0.064 4.256 4.320 -0.000 0.000 0.207 297 K C 1.559 178.069 176.600 -0.149 0.000 1.048 297 K CA 1.690 57.851 56.287 -0.209 0.000 0.930 297 K CB -0.064 32.349 32.500 -0.145 0.000 0.716 297 K HN 0.590 nan 8.250 nan 0.000 0.444 298 E N 0.510 120.635 120.200 -0.126 0.000 2.152 298 E HA -0.143 4.207 4.350 -0.000 0.000 0.192 298 E C 1.662 178.277 176.600 0.026 0.000 0.983 298 E CA 1.054 57.431 56.400 -0.038 0.000 0.818 298 E CB -0.101 29.583 29.700 -0.027 0.000 0.758 298 E HN 0.286 nan 8.360 nan 0.000 0.467 299 D N 0.743 121.125 120.400 -0.031 0.000 2.117 299 D HA -0.168 4.472 4.640 -0.000 0.000 0.198 299 D C 1.443 177.874 176.300 0.219 0.000 0.982 299 D CA 0.881 54.955 54.000 0.124 0.000 0.828 299 D CB 0.232 41.124 40.800 0.154 0.000 0.967 299 D HN 0.227 nan 8.370 nan 0.000 0.464 300 E N 0.335 120.541 120.200 0.010 0.000 2.077 300 E HA -0.163 4.186 4.350 -0.000 0.000 0.193 300 E C 2.205 178.819 176.600 0.023 0.000 0.989 300 E CA 0.664 57.009 56.400 -0.092 0.000 0.800 300 E CB 0.083 29.549 29.700 -0.390 0.000 0.746 300 E HN 0.054 nan 8.360 nan 0.000 0.452 301 K N 0.432 120.841 120.400 0.015 0.000 2.097 301 K HA -0.155 4.164 4.320 -0.000 0.000 0.205 301 K C 1.997 178.641 176.600 0.074 0.000 1.050 301 K CA 0.982 57.283 56.287 0.023 0.000 0.938 301 K CB -0.296 32.207 32.500 0.005 0.000 0.718 301 K HN 0.178 nan 8.250 nan 0.000 0.442 302 Y N 1.106 121.423 120.300 0.028 0.000 2.128 302 Y HA -0.247 4.302 4.550 -0.001 0.000 0.284 302 Y C 2.041 177.991 175.900 0.083 0.000 1.154 302 Y CA 1.538 59.670 58.100 0.054 0.000 1.149 302 Y CB -0.259 38.255 38.460 0.090 0.000 0.976 302 Y HN -0.039 nan 8.280 nan 0.000 0.505 303 L N 0.073 121.468 121.223 0.287 0.000 2.141 303 L HA -0.197 4.142 4.340 -0.000 0.000 0.209 303 L C 2.430 179.363 176.870 0.104 0.000 1.094 303 L CA 1.742 56.719 54.840 0.227 0.000 0.763 303 L CB -0.937 41.322 42.059 0.334 0.000 0.908 303 L HN 0.272 nan 8.230 nan 0.000 0.437 304 Q N -0.418 119.422 119.800 0.067 0.000 2.119 304 Q HA -0.097 4.243 4.340 -0.000 0.000 0.201 304 Q C 2.246 178.220 176.000 -0.045 0.000 0.972 304 Q CA 1.774 57.588 55.803 0.018 0.000 0.847 304 Q CB -0.263 28.475 28.738 -0.000 0.000 0.903 304 Q HN 0.432 nan 8.270 nan 0.000 0.433 305 A N 0.177 122.930 122.820 -0.112 0.000 1.933 305 A HA -0.127 4.193 4.320 -0.000 0.000 0.218 305 A C 2.106 179.527 177.584 -0.271 0.000 1.175 305 A CA 1.389 53.295 52.037 -0.218 0.000 0.628 305 A CB -0.702 18.108 19.000 -0.316 0.000 0.814 305 A HN 0.483 nan 8.150 nan 0.000 0.444 306 I N -1.008 119.432 120.570 -0.216 0.000 2.226 306 I HA -0.280 3.890 4.170 -0.000 0.000 0.245 306 I C 2.720 178.853 176.117 0.027 0.000 1.100 306 I CA 1.863 63.114 61.300 -0.082 0.000 1.374 306 I CB -0.245 37.825 38.000 0.117 0.000 1.057 306 I HN 0.486 nan 8.210 nan 0.000 0.413 307 M N 0.527 120.145 119.600 0.031 0.000 2.156 307 M HA -0.198 4.282 4.480 -0.000 0.000 0.264 307 M C 1.500 177.811 176.300 0.019 0.000 1.067 307 M CA 1.831 57.164 55.300 0.055 0.000 1.131 307 M CB -0.178 32.459 32.600 0.060 0.000 1.368 307 M HN 0.125 nan 8.290 nan 0.000 0.416 308 D N 0.367 120.750 120.400 -0.028 0.000 2.309 308 D HA -0.113 4.527 4.640 -0.000 0.000 0.212 308 D C 2.127 178.392 176.300 -0.057 0.000 0.968 308 D CA 1.582 55.559 54.000 -0.040 0.000 0.882 308 D CB -0.118 40.643 40.800 -0.065 0.000 0.918 308 D HN 0.554 nan 8.370 nan 0.000 0.503 309 S N 0.222 115.869 115.700 -0.087 0.000 2.395 309 S HA -0.122 4.347 4.470 -0.000 0.000 0.225 309 S C 1.064 175.685 174.600 0.034 0.000 1.027 309 S CA 0.057 58.204 58.200 -0.088 0.000 0.965 309 S CB -0.201 62.840 63.200 -0.265 0.000 0.812 309 S HN -0.000 nan 8.310 nan 0.000 0.482 310 N N 1.992 120.740 118.700 0.079 0.000 2.415 310 N HA 0.445 5.185 4.740 -0.000 0.000 0.250 310 N C 0.583 176.111 175.510 0.030 0.000 1.127 310 N CA 0.318 53.416 53.050 0.080 0.000 0.945 310 N CB 0.955 39.507 38.487 0.108 0.000 1.196 310 N HN 0.341 nan 8.380 nan 0.000 0.499 311 A N 2.951 125.782 122.820 0.018 0.000 2.248 311 A HA -0.102 4.217 4.320 -0.000 0.000 0.210 311 A C 1.724 179.290 177.584 -0.029 0.000 1.174 311 A CA 0.876 52.915 52.037 0.003 0.000 0.750 311 A CB -0.147 18.858 19.000 0.009 0.000 0.780 311 A HN 0.718 nan 8.150 nan 0.000 0.478 312 Q N -0.124 119.643 119.800 -0.055 0.000 1.957 312 Q HA 0.209 4.548 4.340 -0.000 0.000 0.251 312 Q C 1.178 177.011 176.000 -0.277 0.000 0.973 312 Q CA 0.784 56.512 55.803 -0.124 0.000 0.862 312 Q CB -0.242 28.450 28.738 -0.077 0.000 0.962 312 Q HN 0.407 nan 8.270 nan 0.000 0.473 313 S N -0.325 115.256 115.700 -0.197 0.000 2.558 313 S HA -0.074 4.396 4.470 -0.000 0.000 0.287 313 S C -0.343 174.104 174.600 -0.255 0.000 1.321 313 S CA 0.029 58.097 58.200 -0.220 0.000 1.048 313 S CB 0.009 63.201 63.200 -0.014 0.000 0.844 313 S HN 0.444 nan 8.310 nan 0.000 0.512 314 H N 2.337 121.443 119.070 0.060 0.000 2.605 314 H HA 0.471 5.027 4.556 -0.000 0.000 0.308 314 H C 0.187 175.542 175.328 0.044 0.000 1.080 314 H CA -0.239 55.835 56.048 0.043 0.000 1.119 314 H CB 0.198 29.978 29.762 0.030 0.000 1.479 314 H HN 0.364 nan 8.280 nan 0.000 0.537 315 K N 1.013 121.481 120.400 0.114 0.000 2.607 315 K HA 0.392 4.712 4.320 -0.000 0.000 0.287 315 K C -1.536 175.130 176.600 0.110 0.000 0.996 315 K CA -0.856 55.483 56.287 0.085 0.000 0.876 315 K CB 2.018 34.551 32.500 0.057 0.000 1.496 315 K HN 0.191 nan 8.250 nan 0.000 0.415 316 I N -1.540 119.068 120.570 0.064 0.000 2.797 316 I HA 0.624 4.793 4.170 -0.000 0.000 0.307 316 I C -1.118 175.012 176.117 0.022 0.000 1.033 316 I CA -0.880 60.495 61.300 0.125 0.000 1.071 316 I CB 1.452 39.523 38.000 0.118 0.000 1.255 316 I HN 0.309 nan 8.210 nan 0.000 0.445 317 F N 3.549 123.489 119.950 -0.017 0.000 2.469 317 F HA 0.629 5.156 4.527 -0.000 0.000 0.332 317 F C -0.186 175.503 175.800 -0.185 0.000 1.103 317 F CA -0.559 57.338 58.000 -0.172 0.000 0.979 317 F CB 1.931 40.795 39.000 -0.227 0.000 1.137 317 F HN 0.256 nan 8.300 nan 0.000 0.463 318 I N 4.544 124.973 120.570 -0.235 0.000 2.382 318 I HA 0.263 4.432 4.170 -0.000 0.000 0.286 318 I C -1.171 174.736 176.117 -0.349 0.000 1.002 318 I CA -0.515 60.680 61.300 -0.175 0.000 1.135 318 I CB 1.020 38.916 38.000 -0.173 0.000 1.288 318 I HN 0.367 nan 8.210 nan 0.000 0.448 319 F N 4.234 124.139 119.950 -0.076 0.000 2.313 319 F HA 0.210 4.737 4.527 -0.000 0.000 0.369 319 F C 0.554 176.190 175.800 -0.273 0.000 1.109 319 F CA -0.657 57.266 58.000 -0.129 0.000 1.132 319 F CB 0.466 39.441 39.000 -0.042 0.000 1.291 319 F HN 0.395 nan 8.300 nan 0.000 0.496 320 D N 2.984 123.222 120.400 -0.270 0.000 2.325 320 D HA 0.240 4.880 4.640 -0.000 0.000 0.251 320 D C 0.955 177.236 176.300 -0.033 0.000 1.196 320 D CA -0.065 53.721 54.000 -0.357 0.000 0.866 320 D CB 1.673 42.211 40.800 -0.436 0.000 1.101 320 D HN 0.582 nan 8.370 nan 0.000 0.476 321 A N 5.184 128.000 122.820 -0.006 0.000 2.178 321 A HA -0.084 4.235 4.320 -0.000 0.000 0.218 321 A C 1.210 178.831 177.584 0.062 0.000 1.157 321 A CA 0.698 52.762 52.037 0.045 0.000 0.689 321 A CB -0.084 18.937 19.000 0.035 0.000 0.787 321 A HN 0.576 nan 8.150 nan 0.000 0.465 322 R N -0.075 120.484 120.500 0.099 0.000 2.500 322 R HA 0.386 4.726 4.340 -0.000 0.000 0.275 322 R C -2.759 173.554 176.300 0.022 0.000 1.051 322 R CA -2.017 54.117 56.100 0.056 0.000 1.088 322 R CB 0.085 30.426 30.300 0.068 0.000 1.063 322 R HN 0.078 nan 8.270 nan 0.000 0.511 323 P HA -0.007 nan 4.420 nan 0.000 0.274 323 P C 0.286 177.333 177.300 -0.422 0.000 1.237 323 P CA -0.186 62.782 63.100 -0.221 0.000 0.793 323 P CB 0.896 32.444 31.700 -0.254 0.000 0.977 324 S N 0.156 115.448 115.700 -0.679 0.000 2.383 324 S HA -0.157 4.313 4.470 -0.000 0.000 0.229 324 S C 1.772 175.990 174.600 -0.636 0.000 1.030 324 S CA 1.582 59.044 58.200 -1.231 0.000 1.002 324 S CB -1.601 60.953 63.200 -1.076 0.000 0.829 324 S HN 0.212 nan 8.310 nan 0.000 0.467 325 V N 3.228 122.936 119.914 -0.343 0.000 2.343 325 V HA -0.209 3.910 4.120 -0.000 0.000 0.247 325 V C 2.261 178.282 176.094 -0.123 0.000 1.051 325 V CA 2.284 64.480 62.300 -0.175 0.000 1.036 325 V CB -1.286 30.486 31.823 -0.084 0.000 0.654 325 V HN 0.530 nan 8.190 nan 0.000 0.451 326 N N 0.474 119.102 118.700 -0.119 0.000 2.270 326 N HA -0.012 4.728 4.740 -0.000 0.000 0.181 326 N C 1.821 177.314 175.510 -0.029 0.000 1.016 326 N CA 1.157 54.183 53.050 -0.039 0.000 0.870 326 N CB -0.386 38.100 38.487 -0.001 0.000 0.979 326 N HN 0.463 nan 8.380 nan 0.000 0.431 327 A N 0.411 123.169 122.820 -0.103 0.000 1.930 327 A HA -0.051 4.269 4.320 -0.000 0.000 0.217 327 A C 2.234 179.881 177.584 0.105 0.000 1.175 327 A CA 1.055 53.108 52.037 0.026 0.000 0.627 327 A CB -0.659 18.313 19.000 -0.047 0.000 0.815 327 A HN 0.112 nan 8.150 nan 0.000 0.443 328 V N -0.267 119.643 119.914 -0.007 0.000 2.453 328 V HA -0.181 3.939 4.120 -0.000 0.000 0.247 328 V C 3.002 179.136 176.094 0.066 0.000 1.048 328 V CA 1.700 64.052 62.300 0.086 0.000 1.049 328 V CB -1.045 30.785 31.823 0.013 0.000 0.672 328 V HN 0.594 nan 8.190 nan 0.000 0.457 329 A N -0.024 122.813 122.820 0.029 0.000 1.930 329 A HA -0.214 4.106 4.320 -0.000 0.000 0.217 329 A C 2.117 179.725 177.584 0.039 0.000 1.175 329 A CA 1.848 53.903 52.037 0.030 0.000 0.627 329 A CB -0.631 18.382 19.000 0.023 0.000 0.815 329 A HN 0.609 nan 8.150 nan 0.000 0.443 330 N N -0.466 118.265 118.700 0.052 0.000 2.188 330 N HA -0.154 4.586 4.740 -0.000 0.000 0.184 330 N C 1.845 177.377 175.510 0.037 0.000 1.018 330 N CA 1.393 54.470 53.050 0.045 0.000 0.858 330 N CB -0.160 38.361 38.487 0.057 0.000 0.989 330 N HN 0.599 nan 8.380 nan 0.000 0.426 331 K N 1.318 121.758 120.400 0.067 0.000 2.074 331 K HA -0.126 4.194 4.320 -0.000 0.000 0.209 331 K C 2.004 178.617 176.600 0.022 0.000 1.048 331 K CA 1.404 57.717 56.287 0.042 0.000 0.926 331 K CB -0.080 32.467 32.500 0.078 0.000 0.713 331 K HN 0.064 nan 8.250 nan 0.000 0.444 332 A N 1.213 124.052 122.820 0.031 0.000 1.940 332 A HA -0.162 4.158 4.320 -0.000 0.000 0.219 332 A C 1.782 179.373 177.584 0.012 0.000 1.176 332 A CA 1.576 53.625 52.037 0.021 0.000 0.631 332 A CB -0.275 18.739 19.000 0.024 0.000 0.814 332 A HN 0.282 nan 8.150 nan 0.000 0.446 333 K N -1.896 118.510 120.400 0.011 0.000 2.444 333 K HA 0.174 4.494 4.320 -0.000 0.000 0.193 333 K C 1.058 177.652 176.600 -0.010 0.000 1.024 333 K CA 0.602 56.891 56.287 0.003 0.000 1.077 333 K CB 0.149 32.654 32.500 0.007 0.000 0.833 333 K HN 0.647 nan 8.250 nan 0.000 0.517 334 G N -0.023 108.766 108.800 -0.017 0.000 2.421 334 G HA2 -0.164 3.795 3.960 -0.000 0.000 0.188 334 G HA3 -0.164 3.795 3.960 -0.000 0.000 0.188 334 G C 0.523 175.380 174.900 -0.072 0.000 1.001 334 G CA -0.218 44.860 45.100 -0.038 0.000 0.693 334 G HN 0.446 nan 8.290 nan 0.000 0.479 335 G N -0.429 108.332 108.800 -0.065 0.000 3.137 335 G HA2 0.813 4.772 3.960 -0.000 0.000 0.163 335 G HA3 0.813 4.772 3.960 -0.000 0.000 0.163 335 G C 0.857 175.710 174.900 -0.078 0.000 1.602 335 G CA 1.176 46.215 45.100 -0.103 0.000 1.067 335 G HN 1.892 nan 8.290 nan 0.000 0.568 336 G N -2.047 106.744 108.800 -0.014 0.000 2.260 336 G HA2 0.492 4.452 3.960 -0.000 0.000 0.250 336 G HA3 0.492 4.452 3.960 -0.000 0.000 0.250 336 G C -1.052 173.955 174.900 0.177 0.000 1.340 336 G CA 0.114 45.251 45.100 0.061 0.000 1.056 336 G HN 1.761 nan 8.290 nan 0.000 0.471 337 Y N -1.373 118.986 120.300 0.097 0.000 2.655 337 Y HA 0.825 5.375 4.550 -0.000 0.000 0.336 337 Y C -0.653 175.288 175.900 0.069 0.000 1.154 337 Y CA -1.336 56.844 58.100 0.133 0.000 1.055 337 Y CB 0.754 39.358 38.460 0.241 0.000 1.295 337 Y HN 0.494 nan 8.280 nan 0.000 0.465 338 E N 1.797 122.034 120.200 0.062 0.000 2.220 338 E HA 0.303 4.653 4.350 -0.000 0.000 0.272 338 E C -0.284 176.375 176.600 0.097 0.000 1.099 338 E CA -0.204 56.099 56.400 -0.161 0.000 0.907 338 E CB 0.658 29.972 29.700 -0.643 0.000 1.022 338 E HN 0.678 nan 8.360 nan 0.000 0.428 339 S N 2.251 118.038 115.700 0.145 0.000 2.614 339 S HA 0.103 4.572 4.470 -0.000 0.000 0.265 339 S C 0.873 175.593 174.600 0.200 0.000 1.303 339 S CA -0.633 57.661 58.200 0.157 0.000 1.000 339 S CB 1.040 64.284 63.200 0.073 0.000 0.935 339 S HN 0.568 nan 8.310 nan 0.000 0.551 340 E N 0.401 120.688 120.200 0.144 0.000 2.204 340 E HA -0.130 4.220 4.350 -0.000 0.000 0.194 340 E C 0.853 177.498 176.600 0.076 0.000 0.989 340 E CA 1.085 57.542 56.400 0.095 0.000 0.824 340 E CB -0.092 29.647 29.700 0.064 0.000 0.756 340 E HN 0.635 nan 8.360 nan 0.000 0.477 341 D N 0.457 120.898 120.400 0.068 0.000 2.137 341 D HA -0.042 4.597 4.640 -0.000 0.000 0.202 341 D C 1.859 178.153 176.300 -0.010 0.000 0.970 341 D CA 1.074 55.090 54.000 0.025 0.000 0.837 341 D CB -0.088 40.722 40.800 0.017 0.000 0.981 341 D HN 0.124 nan 8.370 nan 0.000 0.475 342 A N -0.241 122.583 122.820 0.007 0.000 1.970 342 A HA -0.091 4.229 4.320 -0.000 0.000 0.216 342 A C 0.266 177.605 177.584 -0.408 0.000 1.170 342 A CA 0.760 52.692 52.037 -0.176 0.000 0.645 342 A CB -0.317 18.616 19.000 -0.111 0.000 0.816 342 A HN 0.197 nan 8.150 nan 0.000 0.447 343 Y N 0.038 120.339 120.300 0.000 0.000 2.837 343 Y HA 0.281 4.830 4.550 -0.000 0.000 0.356 343 Y C 1.149 177.038 175.900 -0.017 0.000 1.035 343 Y CA -1.010 57.090 58.100 -0.000 0.000 1.165 343 Y CB 0.694 39.165 38.460 0.018 0.000 1.147 343 Y HN 0.179 nan 8.280 nan 0.000 0.628 344 Q N 0.827 120.647 119.800 0.033 0.000 2.197 344 Q HA -0.150 4.190 4.340 -0.000 0.000 0.207 344 Q C 0.387 176.397 176.000 0.017 0.000 0.984 344 Q CA 1.300 57.111 55.803 0.014 0.000 0.869 344 Q CB 0.134 28.863 28.738 -0.016 0.000 0.906 344 Q HN 0.615 nan 8.270 nan 0.000 0.426 345 N N -0.444 118.275 118.700 0.033 0.000 2.321 345 N HA 0.265 5.005 4.740 -0.000 0.000 0.242 345 N C -0.766 174.748 175.510 0.006 0.000 1.141 345 N CA 0.085 53.149 53.050 0.023 0.000 0.864 345 N CB 1.048 39.557 38.487 0.037 0.000 1.100 345 N HN 0.014 nan 8.380 nan 0.000 0.510 346 A N 0.340 123.152 122.820 -0.012 0.000 2.414 346 A HA 0.555 4.875 4.320 -0.000 0.000 0.306 346 A C -0.583 176.864 177.584 -0.229 0.000 1.054 346 A CA -0.569 51.411 52.037 -0.096 0.000 0.724 346 A CB 1.945 20.944 19.000 -0.001 0.000 1.267 346 A HN 0.087 nan 8.150 nan 0.000 0.418 347 E N 1.184 121.085 120.200 -0.497 0.000 2.145 347 E HA 0.436 4.786 4.350 -0.000 0.000 0.270 347 E C -1.320 174.909 176.600 -0.618 0.000 0.906 347 E CA -0.409 55.619 56.400 -0.620 0.000 0.761 347 E CB 2.111 31.197 29.700 -1.023 0.000 1.116 347 E HN 0.612 nan 8.360 nan 0.000 0.408 348 L N 3.792 124.763 121.223 -0.420 0.000 2.325 348 L HA 0.520 4.860 4.340 -0.000 0.000 0.279 348 L C -1.234 175.333 176.870 -0.506 0.000 1.054 348 L CA -0.694 53.870 54.840 -0.460 0.000 0.804 348 L CB 1.128 42.950 42.059 -0.396 0.000 1.200 348 L HN 0.277 nan 8.230 nan 0.000 0.436 349 V N 4.719 124.303 119.914 -0.551 0.000 2.588 349 V HA 0.392 4.512 4.120 -0.000 0.000 0.304 349 V C -0.652 175.209 176.094 -0.388 0.000 1.042 349 V CA -0.440 61.633 62.300 -0.378 0.000 0.877 349 V CB 1.777 33.484 31.823 -0.192 0.000 0.996 349 V HN 0.501 nan 8.190 nan 0.000 0.425 350 F N 4.463 124.379 119.950 -0.057 0.000 2.411 350 F HA 0.406 4.933 4.527 -0.000 0.000 0.350 350 F C 1.094 176.891 175.800 -0.004 0.000 1.114 350 F CA -0.374 57.587 58.000 -0.064 0.000 1.135 350 F CB 1.321 40.253 39.000 -0.114 0.000 1.120 350 F HN 0.350 nan 8.300 nan 0.000 0.495 351 L N 2.286 123.616 121.223 0.179 0.000 2.592 351 L HA 0.053 4.393 4.340 -0.000 0.000 0.227 351 L C 0.068 176.969 176.870 0.052 0.000 1.127 351 L CA 0.090 54.999 54.840 0.115 0.000 0.884 351 L CB -0.399 41.717 42.059 0.095 0.000 1.065 351 L HN 0.617 nan 8.230 nan 0.000 0.457 352 D N 0.689 121.102 120.400 0.021 0.000 2.837 352 D HA -0.190 4.450 4.640 -0.000 0.000 0.230 352 D C -0.087 176.116 176.300 -0.162 0.000 1.152 352 D CA 0.966 54.907 54.000 -0.098 0.000 0.736 352 D CB -1.386 39.377 40.800 -0.060 0.000 1.084 352 D HN 0.292 nan 8.370 nan 0.000 0.429 353 I N 1.352 121.861 120.570 -0.102 0.000 2.304 353 I HA 0.099 4.269 4.170 -0.000 0.000 0.291 353 I C 1.302 177.363 176.117 -0.094 0.000 1.018 353 I CA -0.584 60.688 61.300 -0.048 0.000 1.260 353 I CB 0.813 38.822 38.000 0.016 0.000 1.390 353 I HN -0.063 nan 8.210 nan 0.000 0.475 354 H N 4.526 123.626 119.070 0.051 0.000 2.660 354 H HA 0.106 4.661 4.556 -0.000 0.000 0.374 354 H C 0.062 175.386 175.328 -0.007 0.000 1.291 354 H CA -0.145 55.915 56.048 0.021 0.000 1.437 354 H CB 0.633 30.411 29.762 0.026 0.000 1.509 354 H HN 0.592 nan 8.280 nan 0.000 0.614 355 N N 0.260 119.062 118.700 0.169 0.000 2.294 355 N HA -0.045 4.695 4.740 -0.000 0.000 0.248 355 N C 1.439 176.942 175.510 -0.012 0.000 1.300 355 N CA -0.245 52.849 53.050 0.073 0.000 0.925 355 N CB 0.173 38.721 38.487 0.101 0.000 1.188 355 N HN 0.688 nan 8.380 nan 0.000 0.512 356 I N -3.555 116.938 120.570 -0.128 0.000 2.335 356 I HA -0.238 3.932 4.170 -0.000 0.000 0.251 356 I C 1.403 177.390 176.117 -0.217 0.000 1.129 356 I CA 1.274 62.464 61.300 -0.184 0.000 1.402 356 I CB -0.583 37.275 38.000 -0.238 0.000 1.069 356 I HN 0.385 nan 8.210 nan 0.000 0.424 357 H N 1.244 120.359 119.070 0.075 0.000 2.389 357 H HA 0.027 4.583 4.556 -0.000 0.000 0.299 357 H C 2.661 178.023 175.328 0.056 0.000 1.081 357 H CA 1.608 57.695 56.048 0.065 0.000 1.345 357 H CB -0.387 29.408 29.762 0.055 0.000 1.393 357 H HN 0.340 nan 8.280 nan 0.000 0.520 358 V N 1.320 121.297 119.914 0.105 0.000 2.358 358 V HA -0.219 3.901 4.120 -0.000 0.000 0.246 358 V C 2.531 178.627 176.094 0.003 0.000 1.047 358 V CA 1.229 63.553 62.300 0.039 0.000 1.035 358 V CB -0.317 31.486 31.823 -0.033 0.000 0.658 358 V HN 0.269 nan 8.190 nan 0.000 0.452 359 M N -0.219 119.358 119.600 -0.039 0.000 2.175 359 M HA -0.128 4.352 4.480 -0.000 0.000 0.264 359 M C 2.238 178.660 176.300 0.202 0.000 1.063 359 M CA 1.626 56.932 55.300 0.010 0.000 1.119 359 M CB -1.483 31.121 32.600 0.007 0.000 1.377 359 M HN 0.323 nan 8.290 nan 0.000 0.415 360 R N 0.702 121.297 120.500 0.158 0.000 2.091 360 R HA -0.218 4.122 4.340 -0.000 0.000 0.238 360 R C 2.107 178.510 176.300 0.173 0.000 1.136 360 R CA 2.034 58.238 56.100 0.174 0.000 0.959 360 R CB -0.157 30.230 30.300 0.144 0.000 0.856 360 R HN 0.270 nan 8.270 nan 0.000 0.437 361 E N 0.093 120.390 120.200 0.161 0.000 2.106 361 E HA -0.130 4.220 4.350 -0.000 0.000 0.192 361 E C 1.865 178.576 176.600 0.185 0.000 0.984 361 E CA 1.646 58.136 56.400 0.150 0.000 0.806 361 E CB -0.244 29.536 29.700 0.134 0.000 0.750 361 E HN 0.285 nan 8.360 nan 0.000 0.458 362 S N -0.783 115.079 115.700 0.270 0.000 2.356 362 S HA -0.122 4.348 4.470 -0.000 0.000 0.223 362 S C 1.823 176.620 174.600 0.329 0.000 1.032 362 S CA 1.174 59.610 58.200 0.393 0.000 1.005 362 S CB -0.436 63.139 63.200 0.625 0.000 0.867 362 S HN 0.365 nan 8.310 nan 0.000 0.449 363 L N 2.273 123.672 121.223 0.295 0.000 2.083 363 L HA 0.064 4.403 4.340 -0.000 0.000 0.209 363 L C 2.454 179.304 176.870 -0.033 0.000 1.083 363 L CA 1.891 56.691 54.840 -0.066 0.000 0.752 363 L CB -0.836 41.201 42.059 -0.037 0.000 0.899 363 L HN 0.300 nan 8.230 nan 0.000 0.433 364 R N -0.328 120.205 120.500 0.055 0.000 2.083 364 R HA -0.205 4.134 4.340 -0.000 0.000 0.237 364 R C 2.263 178.580 176.300 0.028 0.000 1.137 364 R CA 1.906 58.031 56.100 0.042 0.000 0.951 364 R CB -0.136 30.203 30.300 0.065 0.000 0.851 364 R HN 0.381 nan 8.270 nan 0.000 0.434 365 K N 0.180 120.605 120.400 0.042 0.000 2.097 365 K HA -0.161 4.159 4.320 -0.000 0.000 0.206 365 K C 2.084 178.682 176.600 -0.004 0.000 1.049 365 K CA 1.162 57.462 56.287 0.022 0.000 0.933 365 K CB -0.219 32.297 32.500 0.026 0.000 0.717 365 K HN 0.126 nan 8.250 nan 0.000 0.442 366 L N 2.021 123.220 121.223 -0.041 0.000 2.027 366 L HA -0.157 4.183 4.340 -0.000 0.000 0.206 366 L C 2.274 179.117 176.870 -0.046 0.000 1.074 366 L CA 1.793 56.571 54.840 -0.104 0.000 0.745 366 L CB -0.363 41.487 42.059 -0.348 0.000 0.898 366 L HN 0.012 nan 8.230 nan 0.000 0.433 367 K N -0.112 120.262 120.400 -0.043 0.000 2.063 367 K HA -0.270 4.050 4.320 -0.000 0.000 0.208 367 K C 1.990 178.644 176.600 0.091 0.000 1.048 367 K CA 1.893 58.198 56.287 0.031 0.000 0.928 367 K CB -0.247 32.263 32.500 0.016 0.000 0.713 367 K HN 0.691 nan 8.250 nan 0.000 0.442 368 E N 1.061 121.299 120.200 0.063 0.000 2.338 368 E HA -0.153 4.197 4.350 -0.000 0.000 0.197 368 E C 1.791 178.442 176.600 0.086 0.000 1.007 368 E CA 1.139 57.582 56.400 0.072 0.000 0.849 368 E CB -0.323 29.402 29.700 0.042 0.000 0.774 368 E HN 0.665 nan 8.360 nan 0.000 0.506 369 I N -1.502 119.131 120.570 0.105 0.000 3.645 369 I HA 0.067 4.236 4.170 -0.000 0.000 0.300 369 I C 2.071 178.334 176.117 0.243 0.000 1.260 369 I CA 0.166 61.562 61.300 0.160 0.000 1.365 369 I CB 0.421 38.514 38.000 0.155 0.000 1.077 369 I HN 0.066 nan 8.210 nan 0.000 0.439 370 V N -1.470 118.579 119.914 0.225 0.000 2.825 370 V HA 0.172 4.291 4.120 -0.000 0.000 0.246 370 V C 0.844 177.064 176.094 0.210 0.000 1.068 370 V CA 0.275 62.705 62.300 0.216 0.000 1.088 370 V CB -0.894 31.050 31.823 0.202 0.000 0.733 370 V HN 0.402 nan 8.190 nan 0.000 0.468 371 Y N 2.775 123.133 120.300 0.098 0.000 2.387 371 Y HA 0.604 5.154 4.550 -0.000 0.000 0.336 371 Y C -1.116 174.815 175.900 0.052 0.000 1.067 371 Y CA -2.156 56.006 58.100 0.103 0.000 1.114 371 Y CB 2.232 40.762 38.460 0.117 0.000 1.208 371 Y HN -0.059 nan 8.280 nan 0.000 0.458 372 P HA -0.126 nan 4.420 nan 0.000 0.214 372 P C -0.747 176.405 177.300 -0.247 0.000 1.162 372 P CA 1.415 63.927 63.100 -0.979 0.000 0.879 372 P CB 0.509 31.561 31.700 -1.081 0.000 0.786 373 N N 0.093 118.712 118.700 -0.134 0.000 2.321 373 N HA 0.361 5.100 4.740 -0.000 0.000 0.299 373 N C -0.146 175.372 175.510 0.013 0.000 1.048 373 N CA -0.639 52.403 53.050 -0.013 0.000 0.836 373 N CB 2.080 40.550 38.487 -0.030 0.000 1.269 373 N HN 0.055 nan 8.380 nan 0.000 0.486 374 I N 0.739 121.317 120.570 0.012 0.000 2.472 374 I HA 0.075 4.245 4.170 -0.000 0.000 0.290 374 I C 0.887 177.036 176.117 0.054 0.000 1.016 374 I CA -0.321 60.998 61.300 0.030 0.000 1.348 374 I CB 0.947 38.886 38.000 -0.102 0.000 1.417 374 I HN 0.243 nan 8.210 nan 0.000 0.521 375 E N 6.235 126.511 120.200 0.126 0.000 2.079 375 E HA 0.070 4.420 4.350 -0.000 0.000 0.252 375 E C 0.605 177.315 176.600 0.184 0.000 0.992 375 E CA -0.245 56.234 56.400 0.132 0.000 0.829 375 E CB 0.580 30.363 29.700 0.138 0.000 1.158 375 E HN 0.436 nan 8.360 nan 0.000 0.435 376 E N 1.543 121.811 120.200 0.114 0.000 2.147 376 E HA -0.172 4.178 4.350 -0.000 0.000 0.199 376 E C 1.339 178.019 176.600 0.134 0.000 1.005 376 E CA 1.303 57.768 56.400 0.109 0.000 0.810 376 E CB -0.111 29.605 29.700 0.028 0.000 0.736 376 E HN 0.427 nan 8.360 nan 0.000 0.460 377 T N 0.206 114.821 114.554 0.101 0.000 2.699 377 T HA -0.169 4.180 4.350 -0.000 0.000 0.268 377 T C 0.831 175.446 174.700 -0.140 0.000 1.036 377 T CA 1.681 63.771 62.100 -0.016 0.000 1.147 377 T CB -0.215 68.649 68.868 -0.005 0.000 0.862 377 T HN 0.309 nan 8.240 nan 0.000 0.446 378 H N -1.223 117.913 119.070 0.110 0.000 2.475 378 H HA 0.252 4.807 4.556 -0.000 0.000 0.276 378 H C 0.999 176.397 175.328 0.117 0.000 1.126 378 H CA -0.906 55.193 56.048 0.085 0.000 1.023 378 H CB -0.167 29.622 29.762 0.044 0.000 1.669 378 H HN 0.387 nan 8.280 nan 0.000 0.573 379 W N 1.289 122.639 121.300 0.083 0.000 2.301 379 W HA -0.284 4.376 4.660 -0.000 0.000 0.325 379 W C 0.598 177.151 176.519 0.057 0.000 1.250 379 W CA 1.587 58.968 57.345 0.061 0.000 1.261 379 W CB -0.451 29.033 29.460 0.040 0.000 1.157 379 W HN 0.322 nan 8.180 nan 0.000 0.473 380 L N 1.468 122.580 121.223 -0.185 0.000 2.012 380 L HA -0.302 4.038 4.340 -0.000 0.000 0.210 380 L C 2.885 179.603 176.870 -0.252 0.000 1.073 380 L CA 2.214 56.873 54.840 -0.301 0.000 0.748 380 L CB -1.182 40.843 42.059 -0.056 0.000 0.891 380 L HN 0.080 nan 8.230 nan 0.000 0.431 381 S N -1.083 114.552 115.700 -0.108 0.000 2.428 381 S HA -0.081 4.388 4.470 -0.000 0.000 0.230 381 S C 1.722 176.249 174.600 -0.121 0.000 1.014 381 S CA 0.789 58.947 58.200 -0.070 0.000 0.957 381 S CB -0.351 62.867 63.200 0.031 0.000 0.784 381 S HN 0.382 nan 8.310 nan 0.000 0.499 382 N N 1.712 120.325 118.700 -0.145 0.000 2.171 382 N HA 0.064 4.803 4.740 -0.000 0.000 0.184 382 N C 1.649 176.978 175.510 -0.302 0.000 1.021 382 N CA 1.035 53.987 53.050 -0.163 0.000 0.854 382 N CB -0.715 37.732 38.487 -0.067 0.000 0.994 382 N HN 0.388 nan 8.380 nan 0.000 0.426 383 L N 1.949 122.832 121.223 -0.567 0.000 2.046 383 L HA -0.112 4.228 4.340 -0.000 0.000 0.208 383 L C 2.147 178.835 176.870 -0.304 0.000 1.077 383 L CA 1.802 56.277 54.840 -0.608 0.000 0.747 383 L CB -0.783 40.684 42.059 -0.986 0.000 0.896 383 L HN 0.209 nan 8.230 nan 0.000 0.432 384 E N -0.587 119.461 120.200 -0.254 0.000 2.085 384 E HA -0.260 4.089 4.350 -0.000 0.000 0.194 384 E C 2.108 178.585 176.600 -0.204 0.000 0.994 384 E CA 1.600 57.913 56.400 -0.145 0.000 0.801 384 E CB -0.211 29.432 29.700 -0.095 0.000 0.743 384 E HN 0.730 nan 8.360 nan 0.000 0.453 385 S N -0.380 115.171 115.700 -0.247 0.000 2.474 385 S HA -0.146 4.324 4.470 -0.000 0.000 0.235 385 S C 2.044 176.333 174.600 -0.519 0.000 0.997 385 S CA 1.382 59.359 58.200 -0.371 0.000 0.949 385 S CB -0.654 62.421 63.200 -0.208 0.000 0.766 385 S HN 0.475 nan 8.310 nan 0.000 0.517 386 T N -1.131 113.241 114.554 -0.304 0.000 2.812 386 T HA -0.059 4.291 4.350 -0.000 0.000 0.264 386 T C 0.808 175.492 174.700 -0.027 0.000 1.042 386 T CA 1.420 63.442 62.100 -0.131 0.000 1.140 386 T CB -0.958 67.905 68.868 -0.008 0.000 0.870 386 T HN 0.703 nan 8.240 nan 0.000 0.445 387 H N -2.252 116.857 119.070 0.065 0.000 3.132 387 H HA -0.148 4.408 4.556 -0.000 0.000 0.237 387 H C 0.924 176.255 175.328 0.005 0.000 1.189 387 H CA 0.496 56.515 56.048 -0.048 0.000 1.129 387 H CB -2.017 27.671 29.762 -0.124 0.000 1.225 387 H HN 0.516 nan 8.280 nan 0.000 0.323 388 W N 1.555 122.914 121.300 0.098 0.000 2.332 388 W HA -0.210 4.450 4.660 -0.000 0.000 0.321 388 W C 1.669 178.257 176.519 0.114 0.000 1.219 388 W CA 2.137 59.566 57.345 0.141 0.000 1.277 388 W CB -0.537 28.937 29.460 0.024 0.000 1.161 388 W HN 0.367 nan 8.180 nan 0.000 0.476 389 L N 0.523 121.825 121.223 0.131 0.000 2.275 389 L HA -0.203 4.137 4.340 -0.000 0.000 0.215 389 L C 2.388 179.235 176.870 -0.038 0.000 1.119 389 L CA 1.411 56.276 54.840 0.042 0.000 0.790 389 L CB -0.707 41.423 42.059 0.119 0.000 0.919 389 L HN -0.021 nan 8.230 nan 0.000 0.443 390 E N -0.400 119.751 120.200 -0.082 0.000 2.106 390 E HA -0.200 4.150 4.350 -0.000 0.000 0.192 390 E C 2.153 178.648 176.600 -0.175 0.000 0.984 390 E CA 1.324 57.643 56.400 -0.135 0.000 0.806 390 E CB 0.031 29.617 29.700 -0.190 0.000 0.750 390 E HN 0.417 nan 8.360 nan 0.000 0.458 391 H N -0.135 118.889 119.070 -0.076 0.000 2.357 391 H HA -0.060 4.496 4.556 -0.000 0.000 0.301 391 H C 2.008 177.235 175.328 -0.169 0.000 1.082 391 H CA 1.364 57.336 56.048 -0.126 0.000 1.342 391 H CB -0.145 29.494 29.762 -0.205 0.000 1.389 391 H HN 0.200 nan 8.280 nan 0.000 0.511 392 I N 1.258 121.737 120.570 -0.150 0.000 2.208 392 I HA -0.239 3.931 4.170 -0.000 0.000 0.245 392 I C 2.517 178.619 176.117 -0.024 0.000 1.097 392 I CA 1.082 62.314 61.300 -0.114 0.000 1.363 392 I CB -0.749 37.191 38.000 -0.100 0.000 1.051 392 I HN 0.170 nan 8.210 nan 0.000 0.413 393 K N 1.160 121.550 120.400 -0.017 0.000 2.057 393 K HA -0.144 4.175 4.320 -0.000 0.000 0.207 393 K C 2.246 178.851 176.600 0.009 0.000 1.049 393 K CA 1.246 57.536 56.287 0.005 0.000 0.931 393 K CB -0.201 32.303 32.500 0.007 0.000 0.714 393 K HN 0.280 nan 8.250 nan 0.000 0.440 394 L N 0.638 121.867 121.223 0.010 0.000 2.093 394 L HA -0.160 4.180 4.340 -0.000 0.000 0.208 394 L C 2.443 179.326 176.870 0.023 0.000 1.085 394 L CA 0.865 55.717 54.840 0.020 0.000 0.755 394 L CB -0.285 41.796 42.059 0.036 0.000 0.904 394 L HN 0.138 nan 8.230 nan 0.000 0.435 395 I N -0.534 120.053 120.570 0.028 0.000 2.179 395 I HA -0.310 3.860 4.170 -0.000 0.000 0.242 395 I C 2.380 178.514 176.117 0.028 0.000 1.088 395 I CA 1.365 62.686 61.300 0.035 0.000 1.357 395 I CB -0.188 37.842 38.000 0.051 0.000 1.051 395 I HN 0.191 nan 8.210 nan 0.000 0.409 396 L N 0.278 121.517 121.223 0.026 0.000 2.093 396 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 396 L C 2.783 179.658 176.870 0.009 0.000 1.085 396 L CA 1.172 56.027 54.840 0.025 0.000 0.755 396 L CB -0.554 41.522 42.059 0.028 0.000 0.904 396 L HN 0.236 nan 8.230 nan 0.000 0.435 397 A N 0.009 122.833 122.820 0.006 0.000 1.933 397 A HA -0.113 4.207 4.320 -0.000 0.000 0.218 397 A C 2.355 179.922 177.584 -0.028 0.000 1.175 397 A CA 1.651 53.686 52.037 -0.002 0.000 0.628 397 A CB -1.095 17.909 19.000 0.006 0.000 0.814 397 A HN 0.444 nan 8.150 nan 0.000 0.444 398 G N -0.559 108.220 108.800 -0.034 0.000 2.402 398 G HA2 0.057 4.016 3.960 -0.000 0.000 0.216 398 G HA3 0.057 4.016 3.960 -0.000 0.000 0.216 398 G C 1.752 176.547 174.900 -0.175 0.000 1.162 398 G CA 1.290 46.338 45.100 -0.086 0.000 0.777 398 G HN 0.756 nan 8.290 nan 0.000 0.539 399 A N 0.559 123.316 122.820 -0.106 0.000 1.902 399 A HA 0.067 4.387 4.320 -0.000 0.000 0.217 399 A C 2.422 179.929 177.584 -0.130 0.000 1.181 399 A CA 1.252 53.220 52.037 -0.115 0.000 0.623 399 A CB -0.473 18.508 19.000 -0.032 0.000 0.818 399 A HN 0.352 nan 8.150 nan 0.000 0.443 400 L N -0.944 120.236 121.223 -0.071 0.000 2.012 400 L HA -0.236 4.104 4.340 -0.000 0.000 0.210 400 L C 2.954 179.783 176.870 -0.068 0.000 1.073 400 L CA 1.623 56.451 54.840 -0.021 0.000 0.748 400 L CB -0.391 41.682 42.059 0.025 0.000 0.891 400 L HN 0.411 nan 8.230 nan 0.000 0.431 401 R N -0.296 120.113 120.500 -0.153 0.000 2.096 401 R HA -0.154 4.186 4.340 -0.000 0.000 0.235 401 R C 2.186 178.242 176.300 -0.406 0.000 1.127 401 R CA 1.345 57.319 56.100 -0.210 0.000 0.968 401 R CB -0.393 29.797 30.300 -0.184 0.000 0.861 401 R HN 0.381 nan 8.270 nan 0.000 0.440 402 I N 0.641 120.833 120.570 -0.630 0.000 2.142 402 I HA -0.257 3.913 4.170 -0.000 0.000 0.240 402 I C 2.680 178.673 176.117 -0.205 0.000 1.078 402 I CA 1.295 62.237 61.300 -0.596 0.000 1.343 402 I CB -0.464 37.220 38.000 -0.526 0.000 1.046 402 I HN 0.161 nan 8.210 nan 0.000 0.405 403 A N 0.333 123.063 122.820 -0.149 0.000 1.908 403 A HA -0.331 3.989 4.320 -0.000 0.000 0.218 403 A C 1.987 179.593 177.584 0.037 0.000 1.181 403 A CA 2.532 54.526 52.037 -0.072 0.000 0.627 403 A CB -0.858 18.076 19.000 -0.109 0.000 0.818 403 A HN 0.496 nan 8.150 nan 0.000 0.445 404 D N -1.042 119.404 120.400 0.078 0.000 2.144 404 D HA -0.159 4.481 4.640 -0.000 0.000 0.200 404 D C 1.961 178.280 176.300 0.032 0.000 0.978 404 D CA 1.510 55.586 54.000 0.126 0.000 0.833 404 D CB -0.019 40.826 40.800 0.076 0.000 0.961 404 D HN 0.277 nan 8.370 nan 0.000 0.470 405 K N -0.088 120.296 120.400 -0.026 0.000 2.097 405 K HA -0.061 4.258 4.320 -0.000 0.000 0.206 405 K C 1.789 178.393 176.600 0.007 0.000 1.049 405 K CA 1.053 57.297 56.287 -0.073 0.000 0.933 405 K CB -0.505 31.945 32.500 -0.083 0.000 0.717 405 K HN 0.104 nan 8.250 nan 0.000 0.442 406 V N 0.493 120.448 119.914 0.067 0.000 2.283 406 V HA -0.131 3.989 4.120 -0.000 0.000 0.243 406 V C 2.326 178.493 176.094 0.121 0.000 1.039 406 V CA 1.955 64.334 62.300 0.131 0.000 1.016 406 V CB -0.488 31.463 31.823 0.214 0.000 0.650 406 V HN 0.392 nan 8.190 nan 0.000 0.449 407 E N 0.989 121.279 120.200 0.150 0.000 2.006 407 E HA -0.156 4.194 4.350 -0.000 0.000 0.192 407 E C 2.242 178.894 176.600 0.086 0.000 0.993 407 E CA 2.227 58.729 56.400 0.170 0.000 0.808 407 E CB -0.433 29.400 29.700 0.223 0.000 0.764 407 E HN 0.492 nan 8.360 nan 0.000 0.449 408 S N -1.079 114.674 115.700 0.088 0.000 2.503 408 S HA 0.173 4.643 4.470 -0.000 0.000 0.217 408 S C 1.611 176.211 174.600 -0.000 0.000 0.999 408 S CA 0.397 58.619 58.200 0.038 0.000 0.914 408 S CB 0.579 63.793 63.200 0.024 0.000 0.782 408 S HN 0.429 nan 8.310 nan 0.000 0.520 409 G N 1.330 110.126 108.800 -0.007 0.000 2.777 409 G HA2 0.032 3.991 3.960 -0.000 0.000 0.211 409 G HA3 0.032 3.991 3.960 -0.000 0.000 0.211 409 G C 0.379 175.270 174.900 -0.016 0.000 1.149 409 G CA -0.197 44.888 45.100 -0.026 0.000 0.785 409 G HN 0.239 nan 8.290 nan 0.000 0.536 410 K N 0.219 120.604 120.400 -0.025 0.000 3.020 410 K HA -0.156 4.163 4.320 -0.000 0.000 0.266 410 K C -0.151 176.452 176.600 0.004 0.000 1.067 410 K CA 1.127 57.386 56.287 -0.047 0.000 0.780 410 K CB -2.843 29.619 32.500 -0.063 0.000 1.220 410 K HN 0.433 nan 8.250 nan 0.000 0.483 411 T N 0.731 115.312 114.554 0.045 0.000 2.859 411 T HA 0.363 4.713 4.350 -0.000 0.000 0.281 411 T C 0.263 175.056 174.700 0.156 0.000 1.005 411 T CA -0.487 61.676 62.100 0.105 0.000 1.025 411 T CB 1.876 70.829 68.868 0.141 0.000 0.977 411 T HN 0.044 nan 8.240 nan 0.000 0.458 412 S N 1.789 117.599 115.700 0.184 0.000 2.580 412 S HA 0.531 5.001 4.470 -0.000 0.000 0.274 412 S C 0.136 174.892 174.600 0.260 0.000 1.329 412 S CA -0.797 57.533 58.200 0.215 0.000 1.036 412 S CB 0.627 63.959 63.200 0.221 0.000 0.919 412 S HN 0.676 nan 8.310 nan 0.000 0.515 413 V N 0.380 120.455 119.914 0.267 0.000 2.789 413 V HA 0.780 4.900 4.120 -0.000 0.000 0.311 413 V C -0.782 175.471 176.094 0.265 0.000 1.073 413 V CA -0.836 61.657 62.300 0.321 0.000 0.921 413 V CB 1.640 33.714 31.823 0.419 0.000 1.009 413 V HN 0.491 nan 8.190 nan 0.000 0.426 414 V N 4.703 124.766 119.914 0.249 0.000 2.370 414 V HA 0.539 4.659 4.120 -0.000 0.000 0.283 414 V C -0.017 176.198 176.094 0.201 0.000 1.023 414 V CA -0.442 61.986 62.300 0.212 0.000 0.857 414 V CB 1.544 33.483 31.823 0.194 0.000 0.985 414 V HN 0.804 nan 8.190 nan 0.000 0.443 415 V N 6.092 126.106 119.914 0.167 0.000 2.398 415 V HA 0.593 4.713 4.120 -0.000 0.000 0.286 415 V C -0.029 176.152 176.094 0.146 0.000 1.026 415 V CA -0.389 61.985 62.300 0.123 0.000 0.868 415 V CB 1.170 33.026 31.823 0.055 0.000 0.982 415 V HN 1.082 nan 8.190 nan 0.000 0.443 416 H N 2.461 121.563 119.070 0.054 0.000 2.942 416 H HA 0.816 5.372 4.556 -0.000 0.000 0.316 416 H C -0.502 174.838 175.328 0.020 0.000 1.323 416 H CA -0.145 55.914 56.048 0.020 0.000 1.144 416 H CB 2.045 31.817 29.762 0.016 0.000 1.866 416 H HN 0.595 nan 8.280 nan 0.000 0.545 417 S N 0.131 116.033 115.700 0.338 0.000 4.323 417 S HA 0.293 4.762 4.470 -0.000 0.000 0.245 417 S C 0.674 175.401 174.600 0.212 0.000 1.102 417 S CA 0.033 58.363 58.200 0.217 0.000 1.550 417 S CB 0.860 64.112 63.200 0.087 0.000 1.359 417 S HN 0.497 nan 8.310 nan 0.000 0.725 418 S N 1.497 117.231 115.700 0.056 0.000 2.341 418 S HA 0.121 4.591 4.470 -0.000 0.000 0.216 418 S C 0.978 175.480 174.600 -0.164 0.000 1.034 418 S CA 1.165 59.352 58.200 -0.021 0.000 0.964 418 S CB -0.601 62.589 63.200 -0.017 0.000 0.882 418 S HN 0.657 nan 8.310 nan 0.000 0.469 419 D N -0.035 120.196 120.400 -0.281 0.000 2.327 419 D HA 0.216 4.856 4.640 -0.000 0.000 0.205 419 D C 1.411 177.356 176.300 -0.591 0.000 0.989 419 D CA 0.852 54.474 54.000 -0.630 0.000 0.873 419 D CB 0.023 40.143 40.800 -1.134 0.000 0.955 419 D HN 0.466 nan 8.370 nan 0.000 0.515 420 G N 1.049 109.682 108.800 -0.279 0.000 2.143 420 G HA2 -0.255 3.704 3.960 -0.000 0.000 0.248 420 G HA3 -0.255 3.704 3.960 -0.000 0.000 0.248 420 G C 0.648 175.557 174.900 0.015 0.000 0.991 420 G CA 0.800 45.845 45.100 -0.092 0.000 0.689 420 G HN 0.347 nan 8.290 nan 0.000 0.522 421 W N -0.969 120.341 121.300 0.018 0.000 2.871 421 W HA 0.445 5.105 4.660 -0.000 0.000 0.267 421 W C 1.073 177.567 176.519 -0.042 0.000 1.180 421 W CA 0.558 57.897 57.345 -0.010 0.000 1.463 421 W CB -0.131 29.341 29.460 0.021 0.000 0.966 421 W HN 0.085 nan 8.180 nan 0.000 0.605 422 D N 1.143 121.759 120.400 0.360 0.000 2.628 422 D HA 0.032 4.672 4.640 -0.000 0.000 0.258 422 D C 2.000 178.374 176.300 0.124 0.000 1.165 422 D CA 0.744 54.918 54.000 0.291 0.000 0.991 422 D CB -0.030 40.952 40.800 0.303 0.000 1.104 422 D HN 0.025 nan 8.370 nan 0.000 0.438 423 R N 0.637 121.196 120.500 0.098 0.000 2.092 423 R HA -0.014 4.326 4.340 -0.000 0.000 0.231 423 R C 2.350 178.638 176.300 -0.020 0.000 1.119 423 R CA 1.114 57.246 56.100 0.053 0.000 0.970 423 R CB -0.278 30.056 30.300 0.057 0.000 0.864 423 R HN 0.101 nan 8.270 nan 0.000 0.440 424 T N 0.898 115.430 114.554 -0.037 0.000 2.746 424 T HA -0.136 4.214 4.350 -0.000 0.000 0.267 424 T C 1.950 176.504 174.700 -0.243 0.000 1.039 424 T CA 1.435 63.480 62.100 -0.092 0.000 1.142 424 T CB -0.206 68.633 68.868 -0.049 0.000 0.866 424 T HN 0.375 nan 8.240 nan 0.000 0.444 425 A N 1.322 123.901 122.820 -0.402 0.000 1.933 425 A HA -0.164 4.156 4.320 -0.000 0.000 0.218 425 A C 2.286 179.389 177.584 -0.801 0.000 1.175 425 A CA 1.489 52.993 52.037 -0.888 0.000 0.628 425 A CB -0.605 17.462 19.000 -1.555 0.000 0.814 425 A HN 0.547 nan 8.150 nan 0.000 0.444 426 Q N -0.456 119.114 119.800 -0.384 0.000 2.050 426 Q HA -0.112 4.228 4.340 -0.000 0.000 0.202 426 Q C 2.131 178.138 176.000 0.011 0.000 0.980 426 Q CA 1.535 57.367 55.803 0.048 0.000 0.840 426 Q CB -0.335 28.522 28.738 0.198 0.000 0.898 426 Q HN 0.683 nan 8.270 nan 0.000 0.424 427 L N 0.306 121.492 121.223 -0.062 0.000 2.005 427 L HA -0.185 4.155 4.340 -0.000 0.000 0.207 427 L C 2.848 179.652 176.870 -0.110 0.000 1.072 427 L CA 1.665 56.464 54.840 -0.067 0.000 0.744 427 L CB -1.087 40.926 42.059 -0.076 0.000 0.895 427 L HN 0.419 nan 8.230 nan 0.000 0.433 428 T N -2.574 111.878 114.554 -0.171 0.000 2.674 428 T HA -0.214 4.136 4.350 -0.000 0.000 0.265 428 T C 2.091 176.678 174.700 -0.189 0.000 1.039 428 T CA 1.564 63.552 62.100 -0.187 0.000 1.150 428 T CB -0.844 67.872 68.868 -0.254 0.000 0.864 428 T HN 0.449 nan 8.240 nan 0.000 0.427 429 S N 2.316 117.881 115.700 -0.224 0.000 2.370 429 S HA -0.029 4.441 4.470 -0.000 0.000 0.226 429 S C 2.172 176.806 174.600 0.057 0.000 1.033 429 S CA 1.215 59.323 58.200 -0.153 0.000 1.011 429 S CB -1.083 61.990 63.200 -0.210 0.000 0.852 429 S HN 0.514 nan 8.310 nan 0.000 0.457 430 L N 1.304 122.616 121.223 0.149 0.000 2.056 430 L HA 0.012 4.352 4.340 -0.000 0.000 0.207 430 L C 3.207 180.095 176.870 0.031 0.000 1.078 430 L CA 1.085 56.042 54.840 0.196 0.000 0.749 430 L CB -0.824 41.356 42.059 0.202 0.000 0.901 430 L HN 0.475 nan 8.230 nan 0.000 0.433 431 A N -0.141 122.642 122.820 -0.061 0.000 1.902 431 A HA -0.236 4.083 4.320 -0.000 0.000 0.217 431 A C 2.300 179.744 177.584 -0.233 0.000 1.181 431 A CA 1.707 53.657 52.037 -0.144 0.000 0.623 431 A CB -0.478 18.423 19.000 -0.165 0.000 0.818 431 A HN 0.329 nan 8.150 nan 0.000 0.443 432 M N -0.761 118.689 119.600 -0.251 0.000 2.108 432 M HA -0.133 4.347 4.480 -0.000 0.000 0.261 432 M C 2.134 178.359 176.300 -0.126 0.000 1.066 432 M CA 1.418 56.507 55.300 -0.351 0.000 1.107 432 M CB -0.468 31.911 32.600 -0.368 0.000 1.356 432 M HN 0.380 nan 8.290 nan 0.000 0.406 433 L N -0.450 120.776 121.223 0.006 0.000 2.093 433 L HA -0.209 4.130 4.340 -0.000 0.000 0.208 433 L C 2.509 179.373 176.870 -0.010 0.000 1.085 433 L CA 1.180 56.110 54.840 0.151 0.000 0.755 433 L CB -0.295 41.944 42.059 0.300 0.000 0.904 433 L HN 0.402 nan 8.230 nan 0.000 0.435 434 M N -0.973 118.563 119.600 -0.107 0.000 2.132 434 M HA -0.202 4.277 4.480 -0.000 0.000 0.263 434 M C 2.164 178.275 176.300 -0.315 0.000 1.065 434 M CA 1.697 56.859 55.300 -0.230 0.000 1.122 434 M CB -0.242 32.212 32.600 -0.244 0.000 1.365 434 M HN 0.197 nan 8.290 nan 0.000 0.411 435 L N -0.993 120.018 121.223 -0.354 0.000 2.095 435 L HA -0.030 4.310 4.340 -0.000 0.000 0.204 435 L C 0.886 177.577 176.870 -0.299 0.000 1.080 435 L CA 0.548 55.140 54.840 -0.413 0.000 0.759 435 L CB -0.161 41.460 42.059 -0.730 0.000 0.914 435 L HN 0.142 nan 8.230 nan 0.000 0.439 436 D N -0.220 120.027 120.400 -0.256 0.000 2.414 436 D HA 0.184 4.823 4.640 -0.000 0.000 0.232 436 D C 0.968 177.232 176.300 -0.059 0.000 1.070 436 D CA -0.121 53.837 54.000 -0.070 0.000 0.839 436 D CB 1.949 42.760 40.800 0.018 0.000 1.079 436 D HN 0.072 nan 8.370 nan 0.000 0.521 437 G N 2.818 111.575 108.800 -0.071 0.000 2.498 437 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.219 437 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.219 437 G C 1.166 176.050 174.900 -0.026 0.000 1.119 437 G CA 0.536 45.583 45.100 -0.089 0.000 0.766 437 G HN 0.602 nan 8.290 nan 0.000 0.552 438 Y N 0.816 121.016 120.300 -0.166 0.000 2.145 438 Y HA -0.185 4.365 4.550 -0.000 0.000 0.286 438 Y C 2.349 178.193 175.900 -0.093 0.000 1.145 438 Y CA 1.363 59.354 58.100 -0.183 0.000 1.148 438 Y CB -0.470 37.798 38.460 -0.321 0.000 0.981 438 Y HN 0.339 nan 8.280 nan 0.000 0.507 439 Y N -0.188 120.111 120.300 -0.001 0.000 2.569 439 Y HA -0.153 4.397 4.550 -0.000 0.000 0.293 439 Y C 2.016 177.996 175.900 0.133 0.000 1.144 439 Y CA 0.687 58.777 58.100 -0.017 0.000 1.321 439 Y CB -0.140 38.386 38.460 0.110 0.000 0.982 439 Y HN 0.027 nan 8.280 nan 0.000 0.558 440 R N 0.002 120.576 120.500 0.123 0.000 2.310 440 R HA 0.022 4.362 4.340 -0.000 0.000 0.202 440 R C 0.895 177.106 176.300 -0.148 0.000 0.933 440 R CA 0.455 56.572 56.100 0.028 0.000 1.054 440 R CB -0.063 29.991 30.300 -0.410 0.000 0.985 440 R HN 0.142 nan 8.270 nan 0.000 0.489 441 T N -2.836 111.618 114.554 -0.167 0.000 2.874 441 T HA 0.254 4.604 4.350 -0.000 0.000 0.281 441 T C 1.522 176.130 174.700 -0.153 0.000 0.994 441 T CA -0.676 61.241 62.100 -0.304 0.000 1.015 441 T CB 1.115 69.828 68.868 -0.260 0.000 1.028 441 T HN -0.120 nan 8.240 nan 0.000 0.523 442 I N 0.425 120.851 120.570 -0.241 0.000 2.179 442 I HA -0.152 4.017 4.170 -0.000 0.000 0.242 442 I C 3.086 179.084 176.117 -0.198 0.000 1.088 442 I CA 1.348 62.494 61.300 -0.256 0.000 1.357 442 I CB -0.346 37.438 38.000 -0.359 0.000 1.051 442 I HN 0.668 nan 8.210 nan 0.000 0.409 443 R N 0.548 120.922 120.500 -0.210 0.000 2.092 443 R HA -0.070 4.269 4.340 -0.000 0.000 0.231 443 R C 2.402 178.536 176.300 -0.276 0.000 1.119 443 R CA 1.288 57.257 56.100 -0.219 0.000 0.970 443 R CB -0.575 29.650 30.300 -0.125 0.000 0.864 443 R HN 0.444 nan 8.270 nan 0.000 0.440 444 G N 0.169 108.708 108.800 -0.436 0.000 2.422 444 G HA2 -0.267 3.692 3.960 -0.000 0.000 0.218 444 G HA3 -0.267 3.692 3.960 -0.000 0.000 0.218 444 G C 1.178 175.990 174.900 -0.147 0.000 1.140 444 G CA 0.106 44.749 45.100 -0.762 0.000 0.775 444 G HN 0.243 nan 8.290 nan 0.000 0.545 445 F N 1.438 121.303 119.950 -0.143 0.000 2.206 445 F HA 0.088 4.615 4.527 -0.000 0.000 0.298 445 F C 2.600 178.303 175.800 -0.162 0.000 1.090 445 F CA 1.512 59.507 58.000 -0.008 0.000 1.323 445 F CB 0.060 39.101 39.000 0.069 0.000 1.028 445 F HN 0.233 nan 8.300 nan 0.000 0.492 446 E N -0.424 119.582 120.200 -0.322 0.000 2.077 446 E HA -0.177 4.173 4.350 -0.000 0.000 0.193 446 E C 2.337 178.595 176.600 -0.569 0.000 0.989 446 E CA 1.447 57.306 56.400 -0.901 0.000 0.800 446 E CB -0.357 28.507 29.700 -1.394 0.000 0.746 446 E HN 0.258 nan 8.360 nan 0.000 0.452 447 V N 1.372 121.100 119.914 -0.310 0.000 2.343 447 V HA -0.239 3.881 4.120 -0.000 0.000 0.247 447 V C 2.282 178.237 176.094 -0.230 0.000 1.051 447 V CA 1.351 63.567 62.300 -0.140 0.000 1.036 447 V CB -0.326 31.601 31.823 0.173 0.000 0.654 447 V HN 0.232 nan 8.190 nan 0.000 0.451 448 L N -0.251 120.852 121.223 -0.199 0.000 2.042 448 L HA -0.138 4.202 4.340 -0.000 0.000 0.210 448 L C 2.308 179.050 176.870 -0.214 0.000 1.076 448 L CA 1.889 56.541 54.840 -0.312 0.000 0.749 448 L CB -0.428 41.381 42.059 -0.416 0.000 0.893 448 L HN 0.129 nan 8.230 nan 0.000 0.432 449 V N -0.523 119.261 119.914 -0.216 0.000 2.307 449 V HA -0.198 3.922 4.120 -0.000 0.000 0.245 449 V C 2.585 178.732 176.094 0.089 0.000 1.045 449 V CA 1.674 64.001 62.300 0.046 0.000 1.024 449 V CB -0.623 31.264 31.823 0.107 0.000 0.651 449 V HN 0.428 nan 8.190 nan 0.000 0.449 450 E N 0.166 120.323 120.200 -0.070 0.000 2.118 450 E HA -0.254 4.096 4.350 -0.000 0.000 0.195 450 E C 2.108 178.525 176.600 -0.306 0.000 0.992 450 E CA 1.467 57.790 56.400 -0.128 0.000 0.804 450 E CB -0.140 29.455 29.700 -0.176 0.000 0.741 450 E HN 0.600 nan 8.360 nan 0.000 0.458 451 K N 0.557 120.653 120.400 -0.506 0.000 2.017 451 K HA -0.081 4.239 4.320 -0.000 0.000 0.207 451 K C 1.855 178.503 176.600 0.080 0.000 1.035 451 K CA 0.785 56.849 56.287 -0.372 0.000 0.947 451 K CB 0.177 32.439 32.500 -0.396 0.000 0.749 451 K HN -0.147 nan 8.250 nan 0.000 0.443 452 E N -0.672 119.519 120.200 -0.015 0.000 2.285 452 E HA -0.126 4.224 4.350 -0.000 0.000 0.194 452 E C 1.562 178.040 176.600 -0.203 0.000 0.997 452 E CA 0.817 57.132 56.400 -0.142 0.000 0.845 452 E CB 0.092 29.573 29.700 -0.364 0.000 0.782 452 E HN 0.434 nan 8.360 nan 0.000 0.491 453 W N -0.029 121.304 121.300 0.056 0.000 3.008 453 W HA 0.208 4.868 4.660 -0.000 0.000 0.259 453 W C 2.154 178.891 176.519 0.363 0.000 1.045 453 W CA -0.209 57.251 57.345 0.191 0.000 1.814 453 W CB -0.641 28.951 29.460 0.220 0.000 1.089 453 W HN -0.103 nan 8.180 nan 0.000 0.606 454 L N 0.460 121.984 121.223 0.502 0.000 2.007 454 L HA -0.181 4.159 4.340 -0.000 0.000 0.205 454 L C 2.678 179.705 176.870 0.261 0.000 1.073 454 L CA 1.882 56.936 54.840 0.356 0.000 0.744 454 L CB -1.366 40.785 42.059 0.154 0.000 0.898 454 L HN 0.033 nan 8.230 nan 0.000 0.435 455 S N -0.484 115.332 115.700 0.193 0.000 2.423 455 S HA -0.138 4.332 4.470 -0.000 0.000 0.231 455 S C 1.665 176.258 174.600 -0.012 0.000 1.014 455 S CA 0.969 59.233 58.200 0.106 0.000 0.965 455 S CB -0.651 62.615 63.200 0.112 0.000 0.785 455 S HN 0.318 nan 8.310 nan 0.000 0.495 456 F N 2.008 122.003 119.950 0.075 0.000 2.797 456 F HA 0.384 4.910 4.527 -0.000 0.000 0.302 456 F C 1.802 177.683 175.800 0.134 0.000 1.130 456 F CA 0.286 58.293 58.000 0.011 0.000 1.387 456 F CB 0.164 39.098 39.000 -0.109 0.000 1.107 456 F HN 0.436 nan 8.300 nan 0.000 0.577 457 G N 0.319 109.299 108.800 0.300 0.000 2.142 457 G HA2 -0.347 3.612 3.960 -0.000 0.000 0.225 457 G HA3 -0.347 3.612 3.960 -0.000 0.000 0.225 457 G C -0.008 174.978 174.900 0.144 0.000 1.015 457 G CA -0.163 45.086 45.100 0.247 0.000 0.716 457 G HN 0.533 nan 8.290 nan 0.000 0.508 458 H N 0.939 120.071 119.070 0.104 0.000 3.091 458 H HA 0.401 4.957 4.556 -0.000 0.000 0.289 458 H C 1.333 176.527 175.328 -0.223 0.000 0.995 458 H CA -0.003 55.974 56.048 -0.118 0.000 1.461 458 H CB 0.351 30.065 29.762 -0.080 0.000 1.510 458 H HN 0.348 nan 8.280 nan 0.000 0.546 459 R N 5.822 125.854 120.500 -0.780 0.000 3.152 459 R HA -0.040 4.300 4.340 -0.000 0.000 0.209 459 R C 0.389 176.479 176.300 -0.350 0.000 1.649 459 R CA -0.015 55.761 56.100 -0.540 0.000 1.185 459 R CB -0.348 29.509 30.300 -0.738 0.000 1.258 459 R HN 0.687 nan 8.270 nan 0.000 0.656 460 F N 1.002 120.931 119.950 -0.035 0.000 2.075 460 F HA -0.279 4.248 4.527 -0.000 0.000 0.297 460 F C 2.755 178.519 175.800 -0.060 0.000 1.113 460 F CA 1.665 59.708 58.000 0.072 0.000 1.218 460 F CB -0.117 39.014 39.000 0.218 0.000 0.984 460 F HN 0.377 nan 8.300 nan 0.000 0.472 461 Q N 0.177 120.088 119.800 0.186 0.000 2.170 461 Q HA -0.219 4.121 4.340 -0.000 0.000 0.203 461 Q C 2.031 177.982 176.000 -0.082 0.000 0.976 461 Q CA 1.473 57.300 55.803 0.039 0.000 0.858 461 Q CB -0.254 28.630 28.738 0.243 0.000 0.907 461 Q HN 0.475 nan 8.270 nan 0.000 0.433 462 L N -0.209 120.973 121.223 -0.068 0.000 2.162 462 L HA -0.007 4.333 4.340 -0.000 0.000 0.205 462 L C 1.983 178.802 176.870 -0.084 0.000 1.086 462 L CA 1.205 55.998 54.840 -0.079 0.000 0.778 462 L CB -0.094 41.898 42.059 -0.112 0.000 0.928 462 L HN 0.048 nan 8.230 nan 0.000 0.446 463 R N -0.926 119.505 120.500 -0.115 0.000 2.148 463 R HA 0.043 4.383 4.340 -0.000 0.000 0.223 463 R C 1.954 178.260 176.300 0.011 0.000 1.088 463 R CA 1.231 57.295 56.100 -0.060 0.000 0.985 463 R CB -0.442 29.803 30.300 -0.091 0.000 0.880 463 R HN 0.328 nan 8.270 nan 0.000 0.451 464 V N -0.918 118.967 119.914 -0.048 0.000 2.949 464 V HA 0.155 4.275 4.120 -0.000 0.000 0.245 464 V C 1.172 177.245 176.094 -0.036 0.000 1.086 464 V CA 1.012 63.306 62.300 -0.011 0.000 1.097 464 V CB -0.010 31.746 31.823 -0.111 0.000 0.762 464 V HN 0.534 nan 8.190 nan 0.000 0.470 465 G N 0.879 109.620 108.800 -0.099 0.000 2.204 465 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.244 465 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.244 465 G C -0.077 174.894 174.900 0.118 0.000 1.062 465 G CA -0.147 44.962 45.100 0.016 0.000 0.798 465 G HN 0.552 nan 8.290 nan 0.000 0.496 466 H N -0.099 119.077 119.070 0.176 0.000 3.214 466 H HA 0.258 4.813 4.556 -0.000 0.000 0.291 466 H C 1.744 177.184 175.328 0.187 0.000 0.926 466 H CA 1.505 57.664 56.048 0.187 0.000 1.409 466 H CB 0.142 30.018 29.762 0.191 0.000 1.406 466 H HN 1.418 nan 8.280 nan 0.000 0.561 467 G N 3.333 112.331 108.800 0.330 0.000 2.337 467 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.290 467 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.290 467 G C 0.041 175.155 174.900 0.356 0.000 1.003 467 G CA 0.741 46.020 45.100 0.299 0.000 0.825 467 G HN 0.766 nan 8.290 nan 0.000 0.509 468 D N -0.268 120.347 120.400 0.359 0.000 2.391 468 D HA 0.275 4.915 4.640 -0.000 0.000 0.245 468 D C 1.472 177.737 176.300 -0.058 0.000 1.069 468 D CA -0.608 53.485 54.000 0.155 0.000 0.831 468 D CB 0.742 41.595 40.800 0.088 0.000 1.204 468 D HN 0.265 nan 8.370 nan 0.000 0.503 469 K N 2.639 122.775 120.400 -0.441 0.000 2.504 469 K HA -0.007 4.313 4.320 -0.000 0.000 0.195 469 K C -0.395 175.931 176.600 -0.456 0.000 1.036 469 K CA 0.203 55.888 56.287 -1.003 0.000 0.984 469 K CB -0.260 31.729 32.500 -0.851 0.000 0.788 469 K HN 0.231 nan 8.250 nan 0.000 0.488 470 N N 3.487 122.034 118.700 -0.256 0.000 2.895 470 N HA -0.007 4.733 4.740 -0.000 0.000 0.277 470 N C 0.896 176.291 175.510 -0.192 0.000 1.185 470 N CA -0.354 52.558 53.050 -0.230 0.000 1.106 470 N CB 0.243 38.637 38.487 -0.155 0.000 1.422 470 N HN 0.358 nan 8.380 nan 0.000 0.521 471 H N 0.081 119.086 119.070 -0.109 0.000 2.489 471 H HA -0.070 4.486 4.556 -0.000 0.000 0.293 471 H C 1.200 176.519 175.328 -0.015 0.000 1.066 471 H CA 1.047 57.067 56.048 -0.046 0.000 1.305 471 H CB 0.160 29.899 29.762 -0.038 0.000 1.386 471 H HN 0.424 nan 8.280 nan 0.000 0.551 472 A N 1.158 123.773 122.820 -0.341 0.000 2.275 472 A HA -0.014 4.306 4.320 -0.000 0.000 0.212 472 A C 0.444 177.991 177.584 -0.063 0.000 1.201 472 A CA 0.039 51.996 52.037 -0.133 0.000 0.843 472 A CB -0.187 18.692 19.000 -0.201 0.000 0.873 472 A HN 0.313 nan 8.150 nan 0.000 0.492 473 D N 0.723 121.086 120.400 -0.062 0.000 2.531 473 D HA 0.175 4.814 4.640 -0.000 0.000 0.239 473 D C 1.158 177.481 176.300 0.038 0.000 1.144 473 D CA 0.768 54.758 54.000 -0.018 0.000 0.869 473 D CB 0.875 41.666 40.800 -0.015 0.000 1.160 473 D HN 0.189 nan 8.370 nan 0.000 0.484 474 A N 3.926 126.783 122.820 0.062 0.000 2.235 474 A HA -0.079 4.241 4.320 -0.000 0.000 0.208 474 A C 1.483 179.187 177.584 0.200 0.000 1.172 474 A CA 0.388 52.514 52.037 0.149 0.000 0.786 474 A CB 0.098 19.170 19.000 0.120 0.000 0.804 474 A HN 0.529 nan 8.150 nan 0.000 0.479 475 D N -0.120 120.344 120.400 0.106 0.000 2.350 475 D HA 0.033 4.673 4.640 -0.000 0.000 0.213 475 D C 0.440 176.756 176.300 0.027 0.000 1.031 475 D CA 0.233 54.270 54.000 0.061 0.000 0.861 475 D CB 0.083 40.898 40.800 0.024 0.000 0.926 475 D HN 0.397 nan 8.370 nan 0.000 0.520 476 R N 0.559 121.089 120.500 0.051 0.000 2.347 476 R HA 0.368 4.708 4.340 -0.000 0.000 0.304 476 R C -0.091 176.255 176.300 0.078 0.000 1.072 476 R CA 0.141 56.276 56.100 0.057 0.000 0.980 476 R CB 1.294 31.634 30.300 0.067 0.000 0.986 476 R HN -0.152 nan 8.270 nan 0.000 0.448 477 S N 2.392 118.149 115.700 0.095 0.000 2.542 477 S HA 0.291 4.760 4.470 -0.000 0.000 0.276 477 S C -2.590 172.128 174.600 0.198 0.000 1.148 477 S CA -1.182 57.094 58.200 0.127 0.000 0.886 477 S CB 1.749 64.989 63.200 0.067 0.000 1.109 477 S HN 0.475 nan 8.310 nan 0.000 0.458 478 P HA 0.184 nan 4.420 nan 0.000 0.237 478 P C 0.975 178.474 177.300 0.331 0.000 1.723 478 P CA -0.113 63.188 63.100 0.336 0.000 0.882 478 P CB -0.179 31.785 31.700 0.439 0.000 1.810 479 V N -0.363 119.738 119.914 0.311 0.000 2.261 479 V HA -0.234 3.885 4.120 -0.000 0.000 0.246 479 V C 2.108 178.397 176.094 0.325 0.000 1.047 479 V CA 1.768 64.282 62.300 0.356 0.000 1.015 479 V CB -1.298 30.834 31.823 0.514 0.000 0.642 479 V HN 0.158 nan 8.190 nan 0.000 0.446 480 F N 0.336 120.279 119.950 -0.012 0.000 2.186 480 F HA -0.116 4.411 4.527 -0.000 0.000 0.299 480 F C 2.044 177.772 175.800 -0.119 0.000 1.090 480 F CA 1.421 59.188 58.000 -0.387 0.000 1.307 480 F CB -0.311 38.366 39.000 -0.537 0.000 1.019 480 F HN 0.115 nan 8.300 nan 0.000 0.489 481 L N 0.770 122.019 121.223 0.043 0.000 2.012 481 L HA -0.255 4.085 4.340 -0.000 0.000 0.210 481 L C 2.270 179.197 176.870 0.095 0.000 1.073 481 L CA 2.002 56.842 54.840 0.000 0.000 0.748 481 L CB -1.188 40.985 42.059 0.191 0.000 0.891 481 L HN 0.265 nan 8.230 nan 0.000 0.431 482 Q N -1.406 118.534 119.800 0.233 0.000 2.096 482 Q HA -0.257 4.083 4.340 -0.000 0.000 0.204 482 Q C 2.190 178.254 176.000 0.106 0.000 0.982 482 Q CA 2.058 57.977 55.803 0.192 0.000 0.850 482 Q CB -0.493 28.301 28.738 0.093 0.000 0.901 482 Q HN 0.619 nan 8.270 nan 0.000 0.422 483 F N 1.480 121.377 119.950 -0.088 0.000 2.095 483 F HA -0.244 4.283 4.527 -0.000 0.000 0.298 483 F C 1.839 177.504 175.800 -0.224 0.000 1.104 483 F CA 1.159 59.078 58.000 -0.134 0.000 1.232 483 F CB -0.235 38.618 39.000 -0.244 0.000 0.987 483 F HN -0.029 nan 8.300 nan 0.000 0.475 484 I N 0.834 120.974 120.570 -0.716 0.000 2.286 484 I HA -0.270 3.900 4.170 -0.000 0.000 0.248 484 I C 2.349 178.237 176.117 -0.381 0.000 1.115 484 I CA 1.683 62.559 61.300 -0.707 0.000 1.392 484 I CB -1.526 36.138 38.000 -0.560 0.000 1.065 484 I HN 0.295 nan 8.210 nan 0.000 0.418 485 D N 0.798 121.148 120.400 -0.084 0.000 2.104 485 D HA -0.185 4.455 4.640 -0.000 0.000 0.194 485 D C 2.288 178.580 176.300 -0.012 0.000 0.994 485 D CA 1.420 55.497 54.000 0.128 0.000 0.830 485 D CB 0.101 41.177 40.800 0.461 0.000 0.959 485 D HN 0.307 nan 8.370 nan 0.000 0.452 486 C N 0.015 119.274 119.300 -0.070 0.000 2.425 486 C HA -0.063 4.396 4.460 -0.000 0.000 0.277 486 C C 2.968 177.838 174.990 -0.199 0.000 1.280 486 C CA 0.278 59.247 59.018 -0.080 0.000 1.744 486 C CB -0.893 26.838 27.740 -0.015 0.000 1.989 486 C HN 0.244 nan 8.230 nan 0.000 0.491 487 V N -0.684 119.004 119.914 -0.378 0.000 2.358 487 V HA -0.241 3.879 4.120 -0.000 0.000 0.246 487 V C 2.119 177.930 176.094 -0.471 0.000 1.047 487 V CA 2.146 64.185 62.300 -0.434 0.000 1.035 487 V CB -0.738 30.740 31.823 -0.575 0.000 0.658 487 V HN 0.790 nan 8.190 nan 0.000 0.452 488 W N 0.906 121.798 121.300 -0.679 0.000 2.338 488 W HA -0.192 4.468 4.660 -0.000 0.000 0.304 488 W C 2.510 178.705 176.519 -0.541 0.000 1.212 488 W CA 1.732 58.600 57.345 -0.796 0.000 1.264 488 W CB -0.227 28.315 29.460 -1.531 0.000 1.142 488 W HN 0.184 nan 8.180 nan 0.000 0.512 489 Q N -0.056 119.462 119.800 -0.470 0.000 2.096 489 Q HA -0.238 4.102 4.340 -0.000 0.000 0.204 489 Q C 2.224 177.959 176.000 -0.441 0.000 0.982 489 Q CA 2.251 57.761 55.803 -0.488 0.000 0.850 489 Q CB -0.983 27.666 28.738 -0.149 0.000 0.901 489 Q HN 0.481 nan 8.270 nan 0.000 0.422 490 M N -0.414 119.008 119.600 -0.297 0.000 2.175 490 M HA -0.111 4.368 4.480 -0.000 0.000 0.264 490 M C 2.238 178.472 176.300 -0.111 0.000 1.063 490 M CA 1.220 56.488 55.300 -0.053 0.000 1.119 490 M CB -0.424 32.229 32.600 0.089 0.000 1.377 490 M HN 0.087 nan 8.290 nan 0.000 0.415 491 T N 0.348 114.584 114.554 -0.529 0.000 2.759 491 T HA -0.097 4.253 4.350 -0.000 0.000 0.269 491 T C 1.935 176.380 174.700 -0.425 0.000 1.042 491 T CA 1.138 62.916 62.100 -0.536 0.000 1.140 491 T CB -0.042 68.409 68.868 -0.695 0.000 0.864 491 T HN 0.260 nan 8.240 nan 0.000 0.455 492 R N 0.883 120.977 120.500 -0.676 0.000 2.066 492 R HA 0.016 4.356 4.340 -0.000 0.000 0.232 492 R C 2.504 178.559 176.300 -0.408 0.000 1.131 492 R CA 1.259 56.998 56.100 -0.603 0.000 0.955 492 R CB -0.529 29.262 30.300 -0.850 0.000 0.851 492 R HN 0.577 nan 8.270 nan 0.000 0.432 493 Q N -0.721 118.814 119.800 -0.442 0.000 2.297 493 Q HA -0.030 4.309 4.340 -0.000 0.000 0.204 493 Q C -0.141 175.314 176.000 -0.909 0.000 0.962 493 Q CA 0.818 56.242 55.803 -0.631 0.000 0.879 493 Q CB 0.226 28.538 28.738 -0.711 0.000 0.947 493 Q HN 0.171 nan 8.270 nan 0.000 0.462 494 F N 0.383 120.269 119.950 -0.106 0.000 2.622 494 F HA 0.263 4.790 4.527 -0.000 0.000 0.338 494 F C -1.802 173.929 175.800 -0.115 0.000 1.334 494 F CA -2.341 55.578 58.000 -0.135 0.000 1.179 494 F CB 1.328 40.199 39.000 -0.214 0.000 1.471 494 F HN -0.087 nan 8.300 nan 0.000 0.576 495 P HA -0.129 nan 4.420 nan 0.000 0.229 495 P C 1.018 178.322 177.300 0.006 0.000 1.150 495 P CA 1.386 64.474 63.100 -0.020 0.000 0.765 495 P CB 0.057 31.733 31.700 -0.041 0.000 0.783 496 T N -6.060 108.486 114.554 -0.014 0.000 3.043 496 T HA 0.481 4.831 4.350 -0.000 0.000 0.272 496 T C 1.610 176.231 174.700 -0.132 0.000 0.990 496 T CA 0.372 62.458 62.100 -0.022 0.000 0.897 496 T CB -0.232 68.649 68.868 0.022 0.000 1.111 496 T HN -0.048 nan 8.240 nan 0.000 0.529 497 A N 0.749 123.361 122.820 -0.347 0.000 2.067 497 A HA 0.500 4.820 4.320 -0.000 0.000 0.217 497 A C 0.171 177.362 177.584 -0.656 0.000 1.156 497 A CA 0.163 51.755 52.037 -0.741 0.000 0.683 497 A CB -0.431 17.808 19.000 -1.269 0.000 0.808 497 A HN 0.522 nan 8.150 nan 0.000 0.455 498 F N -0.932 118.864 119.950 -0.256 0.000 2.469 498 F HA 0.392 4.918 4.527 -0.000 0.000 0.332 498 F C 1.148 176.511 175.800 -0.728 0.000 1.103 498 F CA -0.796 56.819 58.000 -0.642 0.000 0.979 498 F CB 1.552 39.840 39.000 -1.187 0.000 1.137 498 F HN 0.223 nan 8.300 nan 0.000 0.463 499 E N 2.646 122.160 120.200 -1.144 0.000 2.216 499 E HA -0.081 4.268 4.350 -0.000 0.000 0.192 499 E C 0.068 176.316 176.600 -0.587 0.000 0.988 499 E CA 0.466 56.147 56.400 -1.199 0.000 0.834 499 E CB 0.166 29.048 29.700 -1.364 0.000 0.772 499 E HN 0.452 nan 8.360 nan 0.000 0.479 500 F N 1.430 121.116 119.950 -0.441 0.000 2.378 500 F HA 0.412 4.939 4.527 -0.000 0.000 0.325 500 F C 0.055 175.751 175.800 -0.173 0.000 1.097 500 F CA -1.553 56.166 58.000 -0.468 0.000 1.079 500 F CB 0.169 38.519 39.000 -1.084 0.000 1.240 500 F HN -0.193 nan 8.300 nan 0.000 0.519 501 N N -0.608 118.256 118.700 0.274 0.000 2.671 501 N HA 0.195 4.934 4.740 -0.000 0.000 0.303 501 N C 0.467 176.230 175.510 0.423 0.000 1.277 501 N CA -0.597 52.618 53.050 0.275 0.000 0.933 501 N CB 0.327 38.945 38.487 0.220 0.000 1.190 501 N HN 0.848 nan 8.380 nan 0.000 0.600 502 E N -1.028 119.388 120.200 0.360 0.000 2.085 502 E HA -0.283 4.067 4.350 -0.000 0.000 0.194 502 E C 1.125 177.975 176.600 0.417 0.000 0.994 502 E CA 1.030 57.678 56.400 0.414 0.000 0.801 502 E CB -0.255 29.705 29.700 0.434 0.000 0.743 502 E HN 0.595 nan 8.360 nan 0.000 0.453 503 Y N 0.197 120.663 120.300 0.278 0.000 2.241 503 Y HA -0.274 4.276 4.550 -0.000 0.000 0.286 503 Y C 1.876 178.029 175.900 0.421 0.000 1.166 503 Y CA 1.941 60.191 58.100 0.252 0.000 1.203 503 Y CB -0.491 38.045 38.460 0.127 0.000 0.977 503 Y HN 0.203 nan 8.280 nan 0.000 0.529 504 F N -0.225 119.946 119.950 0.368 0.000 2.146 504 F HA -0.190 4.337 4.527 -0.000 0.000 0.298 504 F C 1.821 177.645 175.800 0.040 0.000 1.096 504 F CA 1.628 59.817 58.000 0.315 0.000 1.275 504 F CB -0.499 38.659 39.000 0.264 0.000 1.008 504 F HN 0.006 nan 8.300 nan 0.000 0.480 505 L N -0.043 121.228 121.223 0.080 0.000 2.056 505 L HA -0.195 4.145 4.340 -0.000 0.000 0.207 505 L C 2.467 179.302 176.870 -0.058 0.000 1.078 505 L CA 1.247 56.032 54.840 -0.091 0.000 0.749 505 L CB -0.677 41.409 42.059 0.045 0.000 0.901 505 L HN 0.176 nan 8.230 nan 0.000 0.433 506 I N -0.606 119.975 120.570 0.018 0.000 2.315 506 I HA -0.224 3.946 4.170 -0.000 0.000 0.248 506 I C 2.457 178.476 176.117 -0.163 0.000 1.117 506 I CA 1.211 62.448 61.300 -0.104 0.000 1.404 506 I CB -0.483 37.467 38.000 -0.083 0.000 1.071 506 I HN 0.248 nan 8.210 nan 0.000 0.419 507 T N 1.284 115.720 114.554 -0.196 0.000 2.746 507 T HA -0.098 4.252 4.350 -0.000 0.000 0.267 507 T C 1.958 176.603 174.700 -0.091 0.000 1.039 507 T CA 1.257 63.275 62.100 -0.138 0.000 1.142 507 T CB -0.188 68.670 68.868 -0.016 0.000 0.866 507 T HN 0.240 nan 8.240 nan 0.000 0.444 508 I N 0.710 121.171 120.570 -0.182 0.000 2.226 508 I HA -0.138 4.032 4.170 -0.000 0.000 0.245 508 I C 2.158 178.194 176.117 -0.136 0.000 1.100 508 I CA 1.246 62.477 61.300 -0.116 0.000 1.374 508 I CB -0.322 37.585 38.000 -0.154 0.000 1.057 508 I HN 0.222 nan 8.210 nan 0.000 0.413 509 L N -0.049 121.035 121.223 -0.231 0.000 2.156 509 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 509 L C 1.998 178.681 176.870 -0.312 0.000 1.095 509 L CA 0.944 55.575 54.840 -0.349 0.000 0.770 509 L CB -0.570 41.193 42.059 -0.494 0.000 0.914 509 L HN 0.236 nan 8.230 nan 0.000 0.439 510 D N -1.030 119.253 120.400 -0.194 0.000 2.123 510 D HA -0.142 4.498 4.640 -0.000 0.000 0.200 510 D C 2.090 178.252 176.300 -0.231 0.000 0.976 510 D CA 1.154 55.047 54.000 -0.178 0.000 0.831 510 D CB -0.081 40.574 40.800 -0.242 0.000 0.974 510 D HN 0.325 nan 8.370 nan 0.000 0.469 511 H N 0.038 119.115 119.070 0.011 0.000 2.547 511 H HA 0.026 4.581 4.556 -0.000 0.000 0.272 511 H C 2.050 177.429 175.328 0.085 0.000 0.989 511 H CA 0.092 56.201 56.048 0.101 0.000 1.214 511 H CB 0.089 29.942 29.762 0.152 0.000 1.389 511 H HN 0.110 nan 8.280 nan 0.000 0.577 512 L N 0.174 121.344 121.223 -0.089 0.000 2.079 512 L HA -0.182 4.158 4.340 -0.000 0.000 0.210 512 L C 1.575 178.451 176.870 0.009 0.000 1.081 512 L CA 1.666 56.307 54.840 -0.331 0.000 0.752 512 L CB -0.614 41.022 42.059 -0.705 0.000 0.896 512 L HN 0.142 nan 8.230 nan 0.000 0.433 513 Y N -1.355 119.021 120.300 0.127 0.000 2.479 513 Y HA -0.015 4.535 4.550 -0.000 0.000 0.283 513 Y C 2.754 178.723 175.900 0.115 0.000 1.109 513 Y CA 0.311 58.503 58.100 0.152 0.000 1.239 513 Y CB -0.290 38.219 38.460 0.081 0.000 1.108 513 Y HN 0.338 nan 8.280 nan 0.000 0.548 514 S N -0.252 115.588 115.700 0.232 0.000 2.374 514 S HA -0.275 4.194 4.470 -0.000 0.000 0.227 514 S C 1.342 176.061 174.600 0.199 0.000 1.037 514 S CA 0.989 59.293 58.200 0.173 0.000 1.024 514 S CB -1.097 62.265 63.200 0.271 0.000 0.861 514 S HN 0.560 nan 8.310 nan 0.000 0.456 515 C N 0.155 119.559 119.300 0.174 0.000 4.397 515 C HA -0.116 4.344 4.460 -0.000 0.000 0.291 515 C C 1.395 176.449 174.990 0.107 0.000 1.408 515 C CA 0.390 59.445 59.018 0.061 0.000 1.971 515 C CB -3.039 24.705 27.740 0.006 0.000 1.258 515 C HN 0.763 nan 8.230 nan 0.000 0.795 516 L N -0.378 120.904 121.223 0.099 0.000 2.109 516 L HA 0.263 4.602 4.340 -0.000 0.000 0.207 516 L C 0.946 177.344 176.870 -0.787 0.000 1.086 516 L CA 2.012 56.624 54.840 -0.380 0.000 0.760 516 L CB -0.237 41.359 42.059 -0.771 0.000 0.910 516 L HN 0.353 nan 8.230 nan 0.000 0.437 517 F N -1.758 118.025 119.950 -0.278 0.000 2.509 517 F HA 0.533 5.060 4.527 -0.000 0.000 0.334 517 F C 1.540 177.180 175.800 -0.267 0.000 1.060 517 F CA -0.322 57.490 58.000 -0.314 0.000 0.997 517 F CB 0.812 39.518 39.000 -0.489 0.000 1.271 517 F HN -0.247 nan 8.300 nan 0.000 0.488 518 G N -0.709 108.094 108.800 0.004 0.000 3.088 518 G HA2 0.015 3.975 3.960 -0.000 0.000 0.217 518 G HA3 0.015 3.975 3.960 -0.000 0.000 0.217 518 G C 1.150 176.062 174.900 0.018 0.000 1.159 518 G CA 0.259 45.372 45.100 0.021 0.000 0.760 518 G HN 0.645 nan 8.290 nan 0.000 0.550 519 T N 0.969 115.311 114.554 -0.353 0.000 2.665 519 T HA -0.131 4.219 4.350 -0.000 0.000 0.268 519 T C 1.319 175.532 174.700 -0.810 0.000 1.035 519 T CA 0.961 62.589 62.100 -0.788 0.000 1.151 519 T CB -0.313 67.653 68.868 -1.504 0.000 0.862 519 T HN 0.349 nan 8.240 nan 0.000 0.438 520 F N 0.779 120.510 119.950 -0.365 0.000 2.668 520 F HA 0.411 4.938 4.527 -0.000 0.000 0.297 520 F C 0.424 176.193 175.800 -0.052 0.000 1.124 520 F CA -0.619 57.117 58.000 -0.440 0.000 1.353 520 F CB -0.172 38.559 39.000 -0.448 0.000 0.992 520 F HN 0.001 nan 8.300 nan 0.000 0.524 521 L N -0.866 120.408 121.223 0.087 0.000 2.431 521 L HA 0.506 4.846 4.340 -0.000 0.000 0.260 521 L C 0.529 177.529 176.870 0.216 0.000 1.098 521 L CA -0.830 54.121 54.840 0.186 0.000 0.800 521 L CB 0.870 42.989 42.059 0.100 0.000 1.210 521 L HN 0.146 nan 8.230 nan 0.000 0.465 522 C N 0.353 119.798 119.300 0.242 0.000 0.168 522 C HA -0.206 4.254 4.460 -0.000 0.000 0.017 522 C C 1.169 176.266 174.990 0.178 0.000 0.171 522 C CA -0.554 58.570 59.018 0.177 0.000 0.499 522 C CB -0.933 26.881 27.740 0.123 0.000 3.212 522 C HN 1.010 nan 8.230 nan 0.000 1.118 523 N N 0.368 119.126 118.700 0.097 0.000 2.184 523 N HA 0.154 4.894 4.740 -0.000 0.000 0.206 523 N C -0.002 175.521 175.510 0.022 0.000 1.151 523 N CA 0.935 54.010 53.050 0.041 0.000 0.878 523 N CB 0.685 39.132 38.487 -0.066 0.000 1.014 523 N HN 1.028 nan 8.380 nan 0.000 0.512 524 S N -1.443 114.282 115.700 0.042 0.000 2.615 524 S HA 0.273 4.743 4.470 -0.000 0.000 0.269 524 S C 0.569 175.168 174.600 -0.003 0.000 1.161 524 S CA -0.735 57.478 58.200 0.022 0.000 0.817 524 S CB 2.458 65.637 63.200 -0.034 0.000 1.131 524 S HN -0.001 nan 8.310 nan 0.000 0.467 525 E N 0.479 120.662 120.200 -0.029 0.000 2.047 525 E HA -0.221 4.129 4.350 -0.000 0.000 0.191 525 E C 1.894 178.394 176.600 -0.166 0.000 0.987 525 E CA 1.381 57.767 56.400 -0.024 0.000 0.799 525 E CB -0.250 29.479 29.700 0.048 0.000 0.752 525 E HN 0.706 nan 8.360 nan 0.000 0.449 526 Q N 0.237 119.727 119.800 -0.517 0.000 2.077 526 Q HA -0.291 4.048 4.340 -0.000 0.000 0.206 526 Q C 2.220 178.093 176.000 -0.212 0.000 0.989 526 Q CA 2.122 57.523 55.803 -0.670 0.000 0.853 526 Q CB -0.038 28.139 28.738 -0.935 0.000 0.907 526 Q HN 0.419 nan 8.270 nan 0.000 0.418 527 Q N -0.290 119.427 119.800 -0.137 0.000 2.084 527 Q HA -0.173 4.167 4.340 -0.000 0.000 0.202 527 Q C 2.195 178.188 176.000 -0.012 0.000 0.978 527 Q CA 1.469 57.245 55.803 -0.044 0.000 0.844 527 Q CB -0.123 28.610 28.738 -0.010 0.000 0.898 527 Q HN 0.387 nan 8.270 nan 0.000 0.426 528 R N -0.145 120.351 120.500 -0.007 0.000 2.120 528 R HA -0.103 4.237 4.340 -0.000 0.000 0.234 528 R C 2.316 178.592 176.300 -0.041 0.000 1.123 528 R CA 1.143 57.239 56.100 -0.006 0.000 0.975 528 R CB -0.438 29.870 30.300 0.013 0.000 0.866 528 R HN 0.316 nan 8.270 nan 0.000 0.446 529 G N 1.463 110.251 108.800 -0.020 0.000 2.394 529 G HA2 -0.221 3.738 3.960 -0.000 0.000 0.215 529 G HA3 -0.221 3.738 3.960 -0.000 0.000 0.215 529 G C 1.248 176.148 174.900 -0.001 0.000 1.165 529 G CA 0.305 45.404 45.100 -0.002 0.000 0.784 529 G HN 0.219 nan 8.290 nan 0.000 0.535 530 K N 0.237 120.641 120.400 0.007 0.000 2.147 530 K HA -0.029 4.291 4.320 -0.000 0.000 0.205 530 K C 2.044 178.645 176.600 0.001 0.000 1.049 530 K CA 0.974 57.267 56.287 0.010 0.000 0.936 530 K CB 0.048 32.553 32.500 0.009 0.000 0.722 530 K HN 0.169 nan 8.250 nan 0.000 0.446 531 E N 0.559 120.762 120.200 0.005 0.000 2.489 531 E HA -0.043 4.307 4.350 -0.000 0.000 0.193 531 E C -0.170 176.446 176.600 0.026 0.000 1.057 531 E CA 0.016 56.432 56.400 0.026 0.000 0.866 531 E CB -0.166 29.579 29.700 0.074 0.000 0.916 531 E HN 0.156 nan 8.360 nan 0.000 0.500 532 N N 0.956 119.636 118.700 -0.033 0.000 2.688 532 N HA -0.205 4.535 4.740 -0.000 0.000 0.258 532 N C 0.576 175.987 175.510 -0.164 0.000 1.016 532 N CA 0.155 53.147 53.050 -0.097 0.000 0.747 532 N CB -1.282 37.170 38.487 -0.059 0.000 0.895 532 N HN 0.229 nan 8.380 nan 0.000 0.543 533 L N -0.109 120.955 121.223 -0.265 0.000 2.083 533 L HA -0.096 4.243 4.340 -0.000 0.000 0.209 533 L C -0.536 175.789 176.870 -0.908 0.000 1.083 533 L CA 1.178 55.766 54.840 -0.419 0.000 0.752 533 L CB -1.074 40.756 42.059 -0.382 0.000 0.899 533 L HN 0.255 nan 8.230 nan 0.000 0.433 534 P HA -0.182 nan 4.420 nan 0.000 0.217 534 P C 1.345 178.216 177.300 -0.714 0.000 1.148 534 P CA 1.363 63.408 63.100 -1.758 0.000 0.828 534 P CB 0.070 31.229 31.700 -0.902 0.000 0.783 535 K N -1.560 118.610 120.400 -0.383 0.000 2.354 535 K HA 0.189 4.509 4.320 -0.000 0.000 0.194 535 K C 1.764 178.319 176.600 -0.075 0.000 1.045 535 K CA 0.364 56.559 56.287 -0.153 0.000 1.026 535 K CB 0.396 32.833 32.500 -0.104 0.000 0.866 535 K HN 0.172 nan 8.250 nan 0.000 0.530 536 R N 0.580 121.030 120.500 -0.082 0.000 2.282 536 R HA 0.051 4.391 4.340 -0.000 0.000 0.195 536 R C 0.694 176.965 176.300 -0.048 0.000 0.909 536 R CA 0.482 56.597 56.100 0.024 0.000 1.039 536 R CB 0.724 31.143 30.300 0.198 0.000 1.015 536 R HN 0.117 nan 8.270 nan 0.000 0.513 537 T N -2.946 111.562 114.554 -0.077 0.000 2.865 537 T HA 0.503 4.853 4.350 -0.000 0.000 0.294 537 T C -0.307 174.583 174.700 0.317 0.000 1.119 537 T CA -0.791 61.288 62.100 -0.034 0.000 1.007 537 T CB 2.113 70.865 68.868 -0.193 0.000 1.225 537 T HN -0.244 nan 8.240 nan 0.000 0.515 538 V N 1.796 121.886 119.914 0.293 0.000 2.539 538 V HA 0.607 4.727 4.120 -0.000 0.000 0.292 538 V C 0.762 176.966 176.094 0.183 0.000 1.045 538 V CA -0.719 61.805 62.300 0.372 0.000 0.945 538 V CB 1.533 33.622 31.823 0.443 0.000 0.993 538 V HN 1.105 nan 8.190 nan 0.000 0.464 539 S N 2.789 118.262 115.700 -0.379 0.000 2.565 539 S HA 0.224 4.693 4.470 -0.000 0.000 0.274 539 S C 0.859 174.871 174.600 -0.980 0.000 1.309 539 S CA -0.571 56.943 58.200 -1.144 0.000 1.043 539 S CB 0.850 63.037 63.200 -1.689 0.000 0.939 539 S HN 0.686 nan 8.310 nan 0.000 0.504 540 L N 5.570 125.873 121.223 -1.534 0.000 2.131 540 L HA 0.074 4.414 4.340 -0.000 0.000 0.210 540 L C 1.646 177.742 176.870 -1.290 0.000 1.092 540 L CA 1.768 55.349 54.840 -2.099 0.000 0.759 540 L CB -0.650 40.231 42.059 -1.963 0.000 0.903 540 L HN 0.895 nan 8.230 nan 0.000 0.435 541 W N -1.017 119.834 121.300 -0.749 0.000 2.425 541 W HA -0.114 4.545 4.660 -0.000 0.000 0.277 541 W C 2.521 178.759 176.519 -0.469 0.000 1.231 541 W CA 0.341 57.374 57.345 -0.520 0.000 1.248 541 W CB -0.564 28.657 29.460 -0.398 0.000 1.117 541 W HN 0.076 nan 8.180 nan 0.000 0.568 542 S N 0.165 115.648 115.700 -0.363 0.000 2.356 542 S HA -0.283 4.187 4.470 -0.000 0.000 0.223 542 S C 1.514 175.771 174.600 -0.572 0.000 1.032 542 S CA 1.627 59.635 58.200 -0.320 0.000 1.005 542 S CB -0.828 62.222 63.200 -0.251 0.000 0.867 542 S HN 0.406 nan 8.310 nan 0.000 0.449 543 Y N 2.226 121.918 120.300 -1.014 0.000 2.133 543 Y HA -0.057 4.493 4.550 -0.000 0.000 0.287 543 Y C 1.894 177.582 175.900 -0.353 0.000 1.134 543 Y CA 1.070 58.580 58.100 -0.983 0.000 1.133 543 Y CB -0.661 37.383 38.460 -0.693 0.000 0.987 543 Y HN 0.169 nan 8.280 nan 0.000 0.502 544 I N 0.762 120.912 120.570 -0.700 0.000 2.179 544 I HA -0.364 3.806 4.170 -0.000 0.000 0.242 544 I C 1.949 177.867 176.117 -0.331 0.000 1.088 544 I CA 2.075 62.931 61.300 -0.739 0.000 1.357 544 I CB -0.632 37.029 38.000 -0.565 0.000 1.051 544 I HN 0.363 nan 8.210 nan 0.000 0.409 545 N N 0.045 118.639 118.700 -0.177 0.000 2.381 545 N HA -0.086 4.654 4.740 -0.000 0.000 0.182 545 N C 1.195 176.703 175.510 -0.004 0.000 1.025 545 N CA 0.614 53.627 53.050 -0.062 0.000 0.888 545 N CB 0.052 38.519 38.487 -0.034 0.000 0.965 545 N HN 0.149 nan 8.380 nan 0.000 0.438 546 S N 0.193 115.894 115.700 0.002 0.000 2.743 546 S HA 0.104 4.574 4.470 -0.000 0.000 0.230 546 S C 0.476 175.152 174.600 0.126 0.000 0.950 546 S CA 0.164 58.426 58.200 0.104 0.000 0.976 546 S CB 0.200 63.532 63.200 0.219 0.000 0.779 546 S HN 0.295 nan 8.310 nan 0.000 0.487 547 Q N 0.141 120.001 119.800 0.100 0.000 2.171 547 Q HA 0.252 4.591 4.340 -0.000 0.000 0.230 547 Q C 0.534 176.672 176.000 0.230 0.000 0.748 547 Q CA 0.071 55.965 55.803 0.152 0.000 1.003 547 Q CB -0.203 28.618 28.738 0.138 0.000 1.351 547 Q HN 0.339 nan 8.270 nan 0.000 0.368 548 L N 0.165 121.499 121.223 0.185 0.000 2.043 548 L HA -0.237 4.103 4.340 -0.000 0.000 0.212 548 L C 2.207 179.185 176.870 0.181 0.000 1.075 548 L CA 2.115 57.087 54.840 0.221 0.000 0.752 548 L CB -0.405 41.721 42.059 0.111 0.000 0.891 548 L HN 0.522 nan 8.230 nan 0.000 0.432 549 E N 0.490 120.738 120.200 0.079 0.000 2.169 549 E HA -0.320 4.030 4.350 -0.000 0.000 0.202 549 E C 1.546 178.109 176.600 -0.061 0.000 1.016 549 E CA 2.007 58.413 56.400 0.011 0.000 0.817 549 E CB -0.030 29.671 29.700 0.002 0.000 0.736 549 E HN 0.483 nan 8.360 nan 0.000 0.462 550 D N -0.822 119.472 120.400 -0.177 0.000 2.183 550 D HA -0.107 4.532 4.640 -0.000 0.000 0.203 550 D C 1.088 177.129 176.300 -0.431 0.000 0.969 550 D CA 0.903 54.624 54.000 -0.465 0.000 0.842 550 D CB -0.077 40.234 40.800 -0.815 0.000 0.957 550 D HN 0.330 nan 8.370 nan 0.000 0.484 551 F N 0.207 120.264 119.950 0.178 0.000 2.664 551 F HA 0.190 4.717 4.527 -0.000 0.000 0.303 551 F C 0.819 176.653 175.800 0.056 0.000 1.092 551 F CA -0.129 58.005 58.000 0.224 0.000 1.305 551 F CB 0.118 39.285 39.000 0.278 0.000 1.054 551 F HN -0.390 nan 8.300 nan 0.000 0.565 552 T N 1.076 115.706 114.554 0.128 0.000 2.806 552 T HA 0.096 4.446 4.350 -0.000 0.000 0.290 552 T C -0.090 174.624 174.700 0.022 0.000 0.966 552 T CA -0.505 61.615 62.100 0.033 0.000 1.060 552 T CB 0.705 69.585 68.868 0.020 0.000 0.927 552 T HN -0.020 nan 8.240 nan 0.000 0.485 553 N N 4.544 123.235 118.700 -0.014 0.000 2.406 553 N HA 0.174 4.914 4.740 -0.000 0.000 0.251 553 N C -1.168 174.370 175.510 0.047 0.000 1.069 553 N CA -2.336 50.721 53.050 0.012 0.000 0.947 553 N CB 1.132 39.605 38.487 -0.023 0.000 1.111 553 N HN 0.221 nan 8.380 nan 0.000 0.497 554 P HA -0.120 nan 4.420 nan 0.000 0.222 554 P C 1.015 178.342 177.300 0.045 0.000 1.147 554 P CA 0.997 64.120 63.100 0.039 0.000 0.790 554 P CB 0.432 32.144 31.700 0.020 0.000 0.780 555 L N -2.507 118.745 121.223 0.047 0.000 2.492 555 L HA 0.062 4.401 4.340 -0.000 0.000 0.223 555 L C 1.468 178.362 176.870 0.040 0.000 1.132 555 L CA -0.315 54.545 54.840 0.034 0.000 0.850 555 L CB -0.853 41.221 42.059 0.025 0.000 0.966 555 L HN -0.075 nan 8.230 nan 0.000 0.454 556 Y N 1.128 121.393 120.300 -0.059 0.000 2.712 556 Y HA 0.244 4.794 4.550 -0.000 0.000 0.333 556 Y C 1.140 177.006 175.900 -0.058 0.000 1.225 556 Y CA 1.000 59.049 58.100 -0.084 0.000 1.499 556 Y CB 0.759 39.147 38.460 -0.120 0.000 1.288 556 Y HN 0.122 nan 8.280 nan 0.000 0.575 557 G N 1.451 109.609 108.800 -1.070 0.000 3.006 557 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.195 557 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.195 557 G C 0.442 175.081 174.900 -0.435 0.000 1.034 557 G CA -0.021 44.609 45.100 -0.783 0.000 0.807 557 G HN 0.780 nan 8.290 nan 0.000 0.469 558 S N 0.589 116.143 115.700 -0.243 0.000 3.048 558 S HA 0.618 5.088 4.470 -0.000 0.000 0.254 558 S C -0.134 174.480 174.600 0.022 0.000 1.084 558 S CA 0.393 58.551 58.200 -0.071 0.000 1.195 558 S CB -0.236 62.962 63.200 -0.003 0.000 0.870 558 S HN 0.632 nan 8.310 nan 0.000 0.483 559 Y N -1.002 119.133 120.300 -0.276 0.000 2.960 559 Y HA 0.398 4.948 4.550 -0.000 0.000 0.361 559 Y C 0.100 175.775 175.900 -0.376 0.000 1.318 559 Y CA -0.837 57.055 58.100 -0.347 0.000 1.103 559 Y CB 0.472 38.685 38.460 -0.411 0.000 1.650 559 Y HN 0.097 nan 8.280 nan 0.000 0.436 560 S N -0.011 115.562 115.700 -0.211 0.000 2.502 560 S HA -0.139 4.331 4.470 -0.000 0.000 0.256 560 S C 0.192 174.717 174.600 -0.126 0.000 1.507 560 S CA 0.596 58.697 58.200 -0.164 0.000 0.888 560 S CB -1.540 61.607 63.200 -0.089 0.000 1.184 560 S HN 0.805 nan 8.310 nan 0.000 0.778 561 N N 0.769 119.386 118.700 -0.138 0.000 2.436 561 N HA 0.012 4.752 4.740 -0.000 0.000 0.178 561 N C 0.452 175.943 175.510 -0.031 0.000 1.026 561 N CA 0.442 53.466 53.050 -0.043 0.000 0.880 561 N CB 0.290 38.797 38.487 0.035 0.000 1.061 561 N HN 0.780 nan 8.380 nan 0.000 0.434 562 H N -0.455 118.572 119.070 -0.071 0.000 2.607 562 H HA 0.357 4.913 4.556 -0.000 0.000 0.367 562 H C -0.027 175.235 175.328 -0.111 0.000 1.181 562 H CA -0.883 55.115 56.048 -0.084 0.000 1.402 562 H CB 0.628 30.317 29.762 -0.121 0.000 1.474 562 H HN -0.275 nan 8.280 nan 0.000 0.596 563 V N 2.388 122.285 119.914 -0.028 0.000 2.775 563 V HA 0.065 4.185 4.120 -0.000 0.000 0.299 563 V C 0.455 176.300 176.094 -0.415 0.000 1.062 563 V CA -0.571 61.550 62.300 -0.299 0.000 1.063 563 V CB 0.864 32.423 31.823 -0.440 0.000 0.994 563 V HN 0.545 nan 8.190 nan 0.000 0.483 564 L N 4.456 125.331 121.223 -0.580 0.000 2.289 564 L HA 0.425 4.764 4.340 -0.000 0.000 0.285 564 L C -1.171 175.354 176.870 -0.575 0.000 1.049 564 L CA -0.444 53.977 54.840 -0.699 0.000 0.804 564 L CB 0.879 42.467 42.059 -0.785 0.000 1.195 564 L HN 0.595 nan 8.230 nan 0.000 0.428 565 Y N 3.644 123.897 120.300 -0.079 0.000 2.837 565 Y HA 0.281 4.831 4.550 -0.000 0.000 0.356 565 Y C -1.864 174.200 175.900 0.273 0.000 1.035 565 Y CA -2.510 55.642 58.100 0.086 0.000 1.165 565 Y CB 0.330 38.836 38.460 0.077 0.000 1.147 565 Y HN 0.410 nan 8.280 nan 0.000 0.628 566 P HA 0.106 nan 4.420 nan 0.000 0.272 566 P C -0.414 176.976 177.300 0.149 0.000 1.240 566 P CA -0.042 63.280 63.100 0.371 0.000 0.791 566 P CB 1.888 33.763 31.700 0.291 0.000 0.978 567 V N 1.041 120.962 119.914 0.012 0.000 2.394 567 V HA 0.427 4.547 4.120 -0.000 0.000 0.282 567 V C 0.706 176.746 176.094 -0.089 0.000 1.031 567 V CA -0.556 61.662 62.300 -0.136 0.000 0.881 567 V CB 0.853 32.397 31.823 -0.464 0.000 0.982 567 V HN 0.730 nan 8.190 nan 0.000 0.451 568 A N 4.392 127.178 122.820 -0.057 0.000 2.736 568 A HA 0.720 5.040 4.320 -0.000 0.000 0.335 568 A C 0.304 177.891 177.584 0.006 0.000 1.446 568 A CA -0.088 51.945 52.037 -0.006 0.000 1.028 568 A CB 0.067 19.071 19.000 0.007 0.000 1.154 568 A HN 1.012 nan 8.150 nan 0.000 0.507 569 S N 1.206 116.941 115.700 0.058 0.000 2.618 569 S HA 0.516 4.986 4.470 -0.000 0.000 0.277 569 S C 0.392 175.075 174.600 0.138 0.000 1.138 569 S CA -0.529 57.738 58.200 0.112 0.000 0.844 569 S CB 1.121 64.433 63.200 0.187 0.000 1.127 569 S HN 0.344 nan 8.310 nan 0.000 0.474 570 M N 0.980 120.641 119.600 0.102 0.000 2.632 570 M HA 0.262 4.742 4.480 -0.000 0.000 0.256 570 M C 1.593 177.938 176.300 0.075 0.000 1.080 570 M CA 1.205 56.552 55.300 0.078 0.000 1.084 570 M CB -0.807 31.823 32.600 0.050 0.000 1.439 570 M HN 0.756 nan 8.290 nan 0.000 0.509 571 R N -2.556 117.999 120.500 0.092 0.000 2.308 571 R HA 0.117 4.457 4.340 -0.000 0.000 0.202 571 R C 0.745 176.937 176.300 -0.179 0.000 0.898 571 R CA 0.395 56.473 56.100 -0.037 0.000 1.046 571 R CB 0.167 30.411 30.300 -0.093 0.000 1.026 571 R HN 0.452 nan 8.270 nan 0.000 0.512 572 H N -0.915 118.161 119.070 0.011 0.000 2.874 572 H HA 0.252 4.808 4.556 -0.000 0.000 0.264 572 H C -0.109 175.211 175.328 -0.014 0.000 1.007 572 H CA 0.012 56.053 56.048 -0.013 0.000 1.207 572 H CB 0.674 30.421 29.762 -0.025 0.000 1.487 572 H HN -0.106 nan 8.280 nan 0.000 0.505 573 L N 0.960 122.258 121.223 0.125 0.000 2.334 573 L HA 0.395 4.735 4.340 -0.000 0.000 0.275 573 L C -0.042 176.921 176.870 0.156 0.000 1.036 573 L CA -0.448 54.461 54.840 0.114 0.000 0.807 573 L CB 1.939 44.069 42.059 0.118 0.000 1.231 573 L HN 0.193 nan 8.230 nan 0.000 0.438 574 E N 1.055 121.397 120.200 0.237 0.000 2.393 574 E HA 0.466 4.816 4.350 -0.000 0.000 0.265 574 E C -1.391 175.491 176.600 0.471 0.000 0.941 574 E CA -1.053 55.548 56.400 0.335 0.000 0.801 574 E CB 2.692 32.614 29.700 0.370 0.000 1.313 574 E HN 0.288 nan 8.360 nan 0.000 0.435 575 L N 1.833 123.337 121.223 0.468 0.000 2.278 575 L HA 0.245 4.585 4.340 -0.000 0.000 0.287 575 L C -0.801 176.384 176.870 0.526 0.000 1.072 575 L CA -0.302 54.842 54.840 0.505 0.000 0.819 575 L CB 0.328 42.671 42.059 0.472 0.000 1.176 575 L HN 0.569 nan 8.230 nan 0.000 0.435 576 W N 6.310 127.769 121.300 0.266 0.000 2.009 576 W HA 0.059 4.719 4.660 -0.000 0.000 0.518 576 W C 0.676 177.108 176.519 -0.145 0.000 0.805 576 W CA -0.123 57.008 57.345 -0.356 0.000 2.048 576 W CB -0.490 28.594 29.460 -0.627 0.000 1.594 576 W HN 0.505 nan 8.180 nan 0.000 0.265 577 V N 4.570 124.549 119.914 0.108 0.000 2.324 577 V HA -0.305 3.815 4.120 -0.000 0.000 0.250 577 V C 2.482 178.425 176.094 -0.251 0.000 1.060 577 V CA 2.499 64.780 62.300 -0.032 0.000 1.042 577 V CB -1.344 30.479 31.823 0.001 0.000 0.650 577 V HN 0.642 nan 8.190 nan 0.000 0.450 578 G N -2.141 106.496 108.800 -0.272 0.000 2.485 578 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.221 578 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.221 578 G C 1.462 175.904 174.900 -0.762 0.000 1.115 578 G CA 1.386 46.254 45.100 -0.387 0.000 0.751 578 G HN 0.604 nan 8.290 nan 0.000 0.567 579 Y N -0.844 118.631 120.300 -1.375 0.000 2.472 579 Y HA 0.264 4.814 4.550 -0.000 0.000 0.288 579 Y C 2.335 177.638 175.900 -0.995 0.000 1.154 579 Y CA 0.247 57.464 58.100 -1.473 0.000 1.238 579 Y CB 0.112 37.129 38.460 -2.406 0.000 1.287 579 Y HN 0.162 nan 8.280 nan 0.000 0.524 580 Y N 0.101 120.048 120.300 -0.588 0.000 2.509 580 Y HA 0.068 4.618 4.550 -0.000 0.000 0.293 580 Y C 0.806 176.487 175.900 -0.365 0.000 1.133 580 Y CA 1.015 58.867 58.100 -0.414 0.000 1.283 580 Y CB 0.073 38.440 38.460 -0.155 0.000 1.001 580 Y HN 0.022 nan 8.280 nan 0.000 0.555 581 I N 0.330 120.723 120.570 -0.295 0.000 3.241 581 I HA 0.162 4.332 4.170 -0.000 0.000 0.333 581 I C 0.956 176.858 176.117 -0.358 0.000 1.534 581 I CA -0.067 61.107 61.300 -0.211 0.000 0.979 581 I CB 0.275 38.205 38.000 -0.118 0.000 1.497 581 I HN 0.057 nan 8.210 nan 0.000 0.530 582 R N -0.350 119.734 120.500 -0.694 0.000 2.317 582 R HA 0.123 4.463 4.340 -0.000 0.000 0.208 582 R C 0.644 176.575 176.300 -0.616 0.000 0.914 582 R CA 0.024 55.681 56.100 -0.737 0.000 1.060 582 R CB -0.257 29.463 30.300 -0.966 0.000 1.015 582 R HN 0.460 nan 8.270 nan 0.000 0.498 583 W N 0.822 122.064 121.300 -0.097 0.000 3.003 583 W HA 0.191 4.850 4.660 -0.000 0.000 0.257 583 W C 0.404 176.837 176.519 -0.143 0.000 1.308 583 W CA -0.880 56.473 57.345 0.013 0.000 1.529 583 W CB 0.154 29.762 29.460 0.246 0.000 1.115 583 W HN 0.063 nan 8.180 nan 0.000 0.659 584 N N 1.046 119.555 118.700 -0.317 0.000 2.473 584 N HA 0.318 5.058 4.740 -0.000 0.000 0.291 584 N C -2.363 172.879 175.510 -0.446 0.000 1.083 584 N CA -1.533 50.937 53.050 -0.967 0.000 0.951 584 N CB 1.085 38.927 38.487 -1.076 0.000 1.164 584 N HN -0.262 nan 8.380 nan 0.000 0.480 585 P HA 0.000 nan 4.420 nan 0.000 0.216 585 P CA 0.000 62.994 63.100 -0.177 0.000 0.800 585 P CB 0.000 31.649 31.700 -0.085 0.000 0.726