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 1f8v_1_C DATA FIRST_RESID 51 DATA SEQUENCE RLTDAGLAFL KCAFAAPDFS VDPGKGIPDN FHGRTLAIKD CNTTSVVFTP DATA SEQUENCE NTDTYIVVAP VPGFAYFRAE VAVGAQPTTF VGVPYPTYAT NFGAGSQNGL DATA SEQUENCE PAVNNYSKFR YASMACGLYP TSNMMQFSGS VQVWRVDLNL SEAVNPAVTA DATA SEQUENCE ITPAPGVFAN FVDKRINGLR GIRPLAPRDN YSGNFIDGAY TFAFDKSTDF DATA SEQUENCE EWCDFVRSLE FSESNVLGAA TAMKLLAPGG GTDTTLTGLG NVNTLVYKIS DATA SEQUENCE TPTGAVNTAI LRTWNCIELQ PYTDSALFQF SGVSPPFDPL ALECYHNLKM DATA SEQUENCE RFPVAVSSRE N 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 51 R HA 0.000 nan 4.340 nan 0.000 0.208 51 R C 0.000 176.295 176.300 -0.009 0.000 0.893 51 R CA 0.000 56.096 56.100 -0.006 0.000 0.921 51 R CB 0.000 30.297 30.300 -0.005 0.000 0.687 52 L N 1.994 123.217 121.223 -0.001 0.000 2.322 52 L HA 0.408 4.748 4.340 0.000 0.000 0.279 52 L C 0.637 177.505 176.870 -0.004 0.000 1.036 52 L CA 0.042 54.883 54.840 0.002 0.000 0.807 52 L CB 1.617 43.690 42.059 0.024 0.000 1.226 52 L HN 0.177 nan 8.230 nan 0.000 0.433 53 T N -0.965 113.581 114.554 -0.014 0.000 2.748 53 T HA 0.075 4.425 4.350 0.000 0.000 0.304 53 T C 0.866 175.564 174.700 -0.003 0.000 1.041 53 T CA -0.050 62.041 62.100 -0.015 0.000 1.033 53 T CB 0.398 69.248 68.868 -0.030 0.000 0.995 53 T HN 0.653 nan 8.240 nan 0.000 0.536 54 D N 1.107 121.505 120.400 -0.005 0.000 2.087 54 D HA -0.062 4.578 4.640 0.000 0.000 0.192 54 D C 2.365 178.664 176.300 -0.002 0.000 0.993 54 D CA 2.090 56.087 54.000 -0.005 0.000 0.828 54 D CB -0.467 40.329 40.800 -0.006 0.000 0.968 54 D HN 0.748 nan 8.370 nan 0.000 0.448 55 A N 0.232 123.051 122.820 -0.001 0.000 1.933 55 A HA -0.025 4.295 4.320 0.000 0.000 0.218 55 A C 2.309 179.917 177.584 0.039 0.000 1.175 55 A CA 1.927 53.967 52.037 0.004 0.000 0.628 55 A CB -1.189 17.805 19.000 -0.009 0.000 0.814 55 A HN 0.333 nan 8.150 nan 0.000 0.444 56 G N -0.152 108.668 108.800 0.034 0.000 2.446 56 G HA2 -0.177 3.783 3.960 0.000 0.000 0.217 56 G HA3 -0.177 3.783 3.960 0.000 0.000 0.217 56 G C 1.509 176.508 174.900 0.165 0.000 1.168 56 G CA 1.235 46.396 45.100 0.101 0.000 0.771 56 G HN 0.483 nan 8.290 nan 0.000 0.551 57 L N 1.170 122.438 121.223 0.075 0.000 2.056 57 L HA 0.200 4.540 4.340 0.000 0.000 0.207 57 L C 3.112 179.985 176.870 0.005 0.000 1.078 57 L CA 2.081 56.948 54.840 0.045 0.000 0.749 57 L CB -0.571 41.496 42.059 0.013 0.000 0.901 57 L HN 0.230 nan 8.230 nan 0.000 0.433 58 A N -0.750 122.061 122.820 -0.016 0.000 1.940 58 A HA -0.280 4.040 4.320 0.000 0.000 0.219 58 A C 2.247 179.806 177.584 -0.042 0.000 1.176 58 A CA 1.849 53.835 52.037 -0.085 0.000 0.631 58 A CB -1.206 17.752 19.000 -0.070 0.000 0.814 58 A HN 0.589 nan 8.150 nan 0.000 0.446 59 F N 0.301 120.181 119.950 -0.116 0.000 2.126 59 F HA -0.159 4.368 4.527 0.000 0.000 0.299 59 F C 1.688 177.430 175.800 -0.097 0.000 1.096 59 F CA 1.598 59.519 58.000 -0.132 0.000 1.255 59 F CB -0.438 38.472 39.000 -0.150 0.000 0.997 59 F HN 0.139 nan 8.300 nan 0.000 0.479 60 L N 0.941 122.003 121.223 -0.267 0.000 2.056 60 L HA -0.149 4.191 4.340 0.000 0.000 0.207 60 L C 2.399 179.194 176.870 -0.125 0.000 1.078 60 L CA 1.613 56.307 54.840 -0.243 0.000 0.749 60 L CB -1.145 40.941 42.059 0.044 0.000 0.901 60 L HN 0.115 nan 8.230 nan 0.000 0.433 61 K N -1.468 118.867 120.400 -0.108 0.000 2.009 61 K HA -0.232 4.088 4.320 0.000 0.000 0.210 61 K C 2.303 178.844 176.600 -0.099 0.000 1.049 61 K CA 1.802 58.035 56.287 -0.090 0.000 0.929 61 K CB -1.001 31.247 32.500 -0.420 0.000 0.714 61 K HN 0.389 nan 8.250 nan 0.000 0.440 62 C N 1.125 120.309 119.300 -0.193 0.000 2.413 62 C HA -0.115 4.345 4.460 0.000 0.000 0.276 62 C C 2.944 177.831 174.990 -0.172 0.000 1.236 62 C CA 1.159 60.090 59.018 -0.145 0.000 1.735 62 C CB -0.958 26.715 27.740 -0.111 0.000 2.031 62 C HN 0.540 nan 8.230 nan 0.000 0.474 63 A N -0.576 122.033 122.820 -0.352 0.000 1.865 63 A HA -0.057 4.263 4.320 0.000 0.000 0.217 63 A C 1.869 179.070 177.584 -0.639 0.000 1.191 63 A CA 2.104 53.814 52.037 -0.544 0.000 0.623 63 A CB -0.847 17.583 19.000 -0.951 0.000 0.826 63 A HN 0.652 nan 8.150 nan 0.000 0.444 64 F N -1.517 118.232 119.950 -0.335 0.000 2.437 64 F HA 0.391 4.918 4.527 0.000 0.000 0.288 64 F C 1.930 177.604 175.800 -0.211 0.000 1.085 64 F CA 0.611 58.297 58.000 -0.523 0.000 1.430 64 F CB 0.267 38.786 39.000 -0.800 0.000 1.120 64 F HN 0.188 nan 8.300 nan 0.000 0.556 65 A N 0.113 122.968 122.820 0.058 0.000 2.793 65 A HA 0.692 5.012 4.320 0.000 0.000 0.301 65 A C 1.658 179.210 177.584 -0.054 0.000 1.172 65 A CA 0.382 52.416 52.037 -0.004 0.000 0.973 65 A CB -0.869 18.134 19.000 0.005 0.000 1.164 65 A HN 0.195 nan 8.150 nan 0.000 0.542 66 A N 2.237 124.968 122.820 -0.149 0.000 1.929 66 A HA -0.158 4.162 4.320 0.000 0.000 0.221 66 A C 0.310 177.522 177.584 -0.619 0.000 1.211 66 A CA 2.411 54.215 52.037 -0.389 0.000 0.657 66 A CB -1.352 17.229 19.000 -0.699 0.000 0.827 66 A HN 0.509 nan 8.150 nan 0.000 0.462 67 P HA -0.052 nan 4.420 nan 0.000 0.226 67 P C -0.001 177.092 177.300 -0.345 0.000 1.153 67 P CA 1.223 63.997 63.100 -0.544 0.000 0.777 67 P CB -0.144 31.247 31.700 -0.515 0.000 0.794 68 D N -0.651 119.428 120.400 -0.536 0.000 2.269 68 D HA 0.008 4.648 4.640 0.000 0.000 0.208 68 D C 0.484 176.276 176.300 -0.847 0.000 0.963 68 D CA 0.775 54.320 54.000 -0.758 0.000 0.864 68 D CB -0.383 39.773 40.800 -1.073 0.000 0.936 68 D HN 0.232 nan 8.370 nan 0.000 0.505 69 F N -0.501 119.394 119.950 -0.092 0.000 2.432 69 F HA 0.291 4.818 4.527 0.000 0.000 0.329 69 F C 1.715 177.509 175.800 -0.010 0.000 1.076 69 F CA -0.851 57.120 58.000 -0.048 0.000 1.018 69 F CB 1.530 40.500 39.000 -0.051 0.000 1.201 69 F HN -0.344 nan 8.300 nan 0.000 0.489 70 S N 0.830 116.632 115.700 0.171 0.000 2.348 70 S HA 0.050 4.520 4.470 0.000 0.000 0.219 70 S C 0.388 175.060 174.600 0.119 0.000 1.033 70 S CA 0.611 58.877 58.200 0.109 0.000 0.974 70 S CB 0.008 63.251 63.200 0.072 0.000 0.868 70 S HN 0.297 nan 8.310 nan 0.000 0.459 71 V N 2.441 122.426 119.914 0.117 0.000 2.435 71 V HA 0.355 4.475 4.120 0.000 0.000 0.290 71 V C -0.666 175.470 176.094 0.070 0.000 1.030 71 V CA -0.806 61.540 62.300 0.077 0.000 0.881 71 V CB 1.279 33.127 31.823 0.042 0.000 0.983 71 V HN 0.452 nan 8.190 nan 0.000 0.445 72 D N 6.775 127.209 120.400 0.058 0.000 2.401 72 D HA 0.164 4.804 4.640 0.000 0.000 0.254 72 D C -1.117 175.142 176.300 -0.068 0.000 1.192 72 D CA -0.876 53.133 54.000 0.015 0.000 0.885 72 D CB 1.358 42.186 40.800 0.046 0.000 1.147 72 D HN 0.330 nan 8.370 nan 0.000 0.478 73 P HA 0.074 nan 4.420 nan 0.000 0.227 73 P C 0.621 177.838 177.300 -0.138 0.000 1.161 73 P CA -0.103 62.866 63.100 -0.218 0.000 0.788 73 P CB 0.055 31.489 31.700 -0.442 0.000 0.822 74 G N 1.418 110.151 108.800 -0.112 0.000 2.257 74 G HA2 -0.070 3.890 3.960 0.000 0.000 0.235 74 G HA3 -0.070 3.890 3.960 0.000 0.000 0.235 74 G C 0.726 175.609 174.900 -0.028 0.000 1.225 74 G CA -0.071 44.997 45.100 -0.052 0.000 0.878 74 G HN 0.149 nan 8.290 nan 0.000 0.505 75 K N 1.242 121.636 120.400 -0.009 0.000 2.481 75 K HA 0.304 4.624 4.320 0.000 0.000 0.210 75 K C 0.948 177.538 176.600 -0.017 0.000 1.161 75 K CA 0.458 56.739 56.287 -0.009 0.000 1.023 75 K CB 1.360 33.855 32.500 -0.007 0.000 0.971 75 K HN 1.148 nan 8.250 nan 0.000 0.577 76 G N 1.615 110.397 108.800 -0.029 0.000 2.384 76 G HA2 -0.112 3.848 3.960 0.000 0.000 0.668 76 G HA3 -0.112 3.848 3.960 0.000 0.000 0.668 76 G C -1.143 173.614 174.900 -0.239 0.000 1.280 76 G CA -1.095 43.948 45.100 -0.096 0.000 0.992 76 G HN 0.023 nan 8.290 nan 0.000 0.512 77 I N 2.296 122.619 120.570 -0.412 0.000 2.396 77 I HA 0.309 4.479 4.170 0.000 0.000 0.289 77 I C -1.354 174.442 176.117 -0.535 0.000 1.056 77 I CA -1.742 59.075 61.300 -0.805 0.000 1.365 77 I CB 1.670 39.124 38.000 -0.911 0.000 1.407 77 I HN 0.273 nan 8.210 nan 0.000 0.509 78 P HA 0.069 nan 4.420 nan 0.000 0.220 78 P C -1.069 176.192 177.300 -0.064 0.000 1.778 78 P CA -0.161 62.773 63.100 -0.276 0.000 0.912 78 P CB -0.455 31.065 31.700 -0.300 0.000 1.861 79 D N -0.645 119.756 120.400 0.001 0.000 2.560 79 D HA 0.088 4.728 4.640 0.000 0.000 0.277 79 D C 0.762 177.158 176.300 0.160 0.000 1.194 79 D CA -0.689 53.440 54.000 0.214 0.000 1.092 79 D CB -0.359 40.501 40.800 0.100 0.000 1.169 79 D HN -0.272 nan 8.370 nan 0.000 0.607 80 N N -1.184 117.475 118.700 -0.068 0.000 2.449 80 N HA 0.027 4.767 4.740 0.000 0.000 0.191 80 N C 0.895 176.431 175.510 0.044 0.000 1.161 80 N CA -0.172 52.750 53.050 -0.214 0.000 0.863 80 N CB -0.541 37.699 38.487 -0.412 0.000 0.980 80 N HN 0.291 nan 8.380 nan 0.000 0.458 81 F N 1.709 121.697 119.950 0.064 0.000 2.069 81 F HA -0.203 4.324 4.527 0.000 0.000 0.298 81 F C 1.003 176.898 175.800 0.159 0.000 1.113 81 F CA 1.428 59.517 58.000 0.148 0.000 1.214 81 F CB -0.479 38.676 39.000 0.259 0.000 0.978 81 F HN 0.236 nan 8.300 nan 0.000 0.474 82 H N -0.219 118.889 119.070 0.063 0.000 2.415 82 H HA -0.070 4.486 4.556 0.000 0.000 0.323 82 H C -0.093 175.118 175.328 -0.194 0.000 1.035 82 H CA 0.131 56.158 56.048 -0.035 0.000 1.098 82 H CB -1.130 28.594 29.762 -0.064 0.000 1.575 82 H HN 0.549 nan 8.280 nan 0.000 0.387 83 G N 0.442 109.098 108.800 -0.240 0.000 3.022 83 G HA2 0.488 4.448 3.960 0.000 0.000 0.284 83 G HA3 0.488 4.448 3.960 0.000 0.000 0.284 83 G C -1.033 173.888 174.900 0.034 0.000 1.375 83 G CA -1.050 43.844 45.100 -0.343 0.000 0.902 83 G HN 0.338 nan 8.290 nan 0.000 0.538 84 R N 0.842 121.372 120.500 0.050 0.000 2.343 84 R HA 0.468 4.808 4.340 0.000 0.000 0.326 84 R C 0.141 176.606 176.300 0.275 0.000 1.055 84 R CA 0.067 56.244 56.100 0.129 0.000 0.961 84 R CB -0.936 29.441 30.300 0.128 0.000 0.978 84 R HN 0.807 nan 8.270 nan 0.000 0.443 85 T N 1.105 115.803 114.554 0.241 0.000 2.883 85 T HA 0.639 4.989 4.350 0.000 0.000 0.296 85 T C -1.074 173.733 174.700 0.178 0.000 1.117 85 T CA -1.014 61.249 62.100 0.273 0.000 1.006 85 T CB 1.520 70.568 68.868 0.299 0.000 1.191 85 T HN 0.321 nan 8.240 nan 0.000 0.508 86 L N 1.527 122.873 121.223 0.205 0.000 2.406 86 L HA 0.781 5.121 4.340 0.000 0.000 0.270 86 L C -0.385 176.549 176.870 0.107 0.000 0.982 86 L CA -0.689 54.251 54.840 0.168 0.000 0.843 86 L CB 1.202 43.427 42.059 0.277 0.000 1.225 86 L HN 1.069 nan 8.230 nan 0.000 0.412 87 A N 5.768 128.621 122.820 0.055 0.000 2.415 87 A HA 0.544 4.864 4.320 0.000 0.000 0.309 87 A C -0.262 177.304 177.584 -0.030 0.000 1.356 87 A CA -0.366 51.671 52.037 -0.001 0.000 0.998 87 A CB -0.514 18.483 19.000 -0.006 0.000 1.145 87 A HN 0.545 nan 8.150 nan 0.000 0.545 88 I N 2.049 122.572 120.570 -0.078 0.000 2.496 88 I HA 0.181 4.351 4.170 0.000 0.000 0.285 88 I C 0.485 176.536 176.117 -0.110 0.000 1.080 88 I CA -0.124 61.109 61.300 -0.112 0.000 1.404 88 I CB 1.049 38.934 38.000 -0.191 0.000 1.403 88 I HN 0.478 nan 8.210 nan 0.000 0.539 89 K N 4.505 124.847 120.400 -0.097 0.000 2.484 89 K HA 0.273 4.593 4.320 0.000 0.000 0.226 89 K C -1.001 175.527 176.600 -0.119 0.000 1.031 89 K CA -0.423 55.825 56.287 -0.065 0.000 1.026 89 K CB 0.379 32.867 32.500 -0.020 0.000 1.412 89 K HN 0.366 nan 8.250 nan 0.000 0.492 90 D N 1.437 121.708 120.400 -0.214 0.000 2.312 90 D HA 0.176 4.816 4.640 0.000 0.000 0.252 90 D C -0.971 175.135 176.300 -0.322 0.000 1.150 90 D CA -0.017 53.702 54.000 -0.469 0.000 0.870 90 D CB 1.190 41.392 40.800 -0.997 0.000 1.153 90 D HN 0.432 nan 8.370 nan 0.000 0.457 91 C N 3.928 123.090 119.300 -0.231 0.000 2.817 91 C HA 0.529 4.989 4.460 0.000 0.000 0.385 91 C C -1.325 173.631 174.990 -0.057 0.000 1.050 91 C CA -0.585 58.377 59.018 -0.094 0.000 1.245 91 C CB -0.508 27.226 27.740 -0.010 0.000 1.706 91 C HN 0.700 nan 8.230 nan 0.000 0.488 92 N N 1.606 120.303 118.700 -0.004 0.000 2.902 92 N HA 0.816 5.556 4.740 0.000 0.000 0.268 92 N C -1.490 173.959 175.510 -0.102 0.000 1.450 92 N CA -0.481 52.567 53.050 -0.004 0.000 0.819 92 N CB 2.255 40.817 38.487 0.125 0.000 1.540 92 N HN 0.640 nan 8.380 nan 0.000 0.545 93 T N -0.089 114.420 114.554 -0.075 0.000 2.991 93 T HA 0.683 5.033 4.350 0.000 0.000 0.303 93 T C -0.858 173.811 174.700 -0.052 0.000 1.015 93 T CA -0.765 61.278 62.100 -0.096 0.000 1.007 93 T CB 1.171 69.974 68.868 -0.110 0.000 1.034 93 T HN 0.644 nan 8.240 nan 0.000 0.446 94 T N -0.865 113.661 114.554 -0.046 0.000 2.789 94 T HA 0.821 5.171 4.350 0.000 0.000 0.285 94 T C -0.533 174.145 174.700 -0.037 0.000 1.051 94 T CA -0.974 61.109 62.100 -0.029 0.000 1.013 94 T CB 1.984 70.851 68.868 -0.002 0.000 1.292 94 T HN 0.415 nan 8.240 nan 0.000 0.536 95 S N 0.070 115.750 115.700 -0.034 0.000 2.482 95 S HA 0.725 5.195 4.470 0.000 0.000 0.303 95 S C -0.587 173.966 174.600 -0.077 0.000 1.091 95 S CA -0.609 57.568 58.200 -0.038 0.000 1.057 95 S CB 0.656 63.843 63.200 -0.022 0.000 1.031 95 S HN 1.131 nan 8.310 nan 0.000 0.485 96 V N 2.249 122.086 119.914 -0.128 0.000 2.769 96 V HA 0.888 5.008 4.120 0.000 0.000 0.312 96 V C -0.798 175.078 176.094 -0.363 0.000 1.061 96 V CA -0.701 61.428 62.300 -0.285 0.000 0.931 96 V CB 1.547 33.100 31.823 -0.450 0.000 1.010 96 V HN 0.535 nan 8.190 nan 0.000 0.433 97 V N 4.074 123.746 119.914 -0.404 0.000 2.487 97 V HA 0.541 4.661 4.120 0.000 0.000 0.298 97 V C -0.721 175.125 176.094 -0.413 0.000 1.028 97 V CA -0.254 61.879 62.300 -0.279 0.000 0.860 97 V CB 1.539 33.295 31.823 -0.111 0.000 0.991 97 V HN 0.789 nan 8.190 nan 0.000 0.427 98 F N 1.835 121.785 119.950 -0.000 0.000 2.410 98 F HA 0.379 4.906 4.527 0.000 0.000 0.349 98 F C 1.183 176.964 175.800 -0.032 0.000 1.117 98 F CA -0.421 57.565 58.000 -0.024 0.000 1.104 98 F CB 1.292 40.244 39.000 -0.079 0.000 1.122 98 F HN 0.366 nan 8.300 nan 0.000 0.483 99 T N 5.526 120.162 114.554 0.138 0.000 2.867 99 T HA 0.107 4.457 4.350 0.000 0.000 0.297 99 T C -2.360 172.380 174.700 0.066 0.000 0.989 99 T CA -0.931 61.215 62.100 0.077 0.000 1.159 99 T CB 0.187 69.093 68.868 0.063 0.000 0.928 99 T HN 0.196 nan 8.240 nan 0.000 0.538 100 P HA 0.014 nan 4.420 nan 0.000 0.266 100 P C 0.435 177.743 177.300 0.014 0.000 1.195 100 P CA 0.084 63.193 63.100 0.014 0.000 0.768 100 P CB 0.155 31.859 31.700 0.006 0.000 0.838 101 N N 0.242 118.943 118.700 0.003 0.000 2.746 101 N HA -0.157 4.583 4.740 0.000 0.000 0.250 101 N C -1.094 174.430 175.510 0.024 0.000 1.055 101 N CA 0.529 53.583 53.050 0.007 0.000 0.699 101 N CB -0.923 37.568 38.487 0.007 0.000 0.919 101 N HN 0.691 nan 8.380 nan 0.000 0.548 102 T N -2.347 112.225 114.554 0.029 0.000 2.840 102 T HA 0.362 4.712 4.350 0.000 0.000 0.317 102 T C -1.566 173.162 174.700 0.047 0.000 1.401 102 T CA -0.954 61.179 62.100 0.055 0.000 1.028 102 T CB 2.055 70.971 68.868 0.081 0.000 1.317 102 T HN -0.028 nan 8.240 nan 0.000 0.495 103 D N 1.955 122.403 120.400 0.079 0.000 2.349 103 D HA 0.544 5.184 4.640 0.000 0.000 0.232 103 D C -0.403 175.937 176.300 0.068 0.000 1.071 103 D CA 0.055 54.072 54.000 0.030 0.000 0.832 103 D CB 1.605 42.469 40.800 0.107 0.000 1.086 103 D HN 0.641 nan 8.370 nan 0.000 0.504 104 T N 2.200 116.747 114.554 -0.012 0.000 2.829 104 T HA 0.410 4.760 4.350 0.000 0.000 0.282 104 T C -0.461 174.226 174.700 -0.022 0.000 0.990 104 T CA -0.498 61.695 62.100 0.154 0.000 1.028 104 T CB 0.690 69.800 68.868 0.403 0.000 0.951 104 T HN 0.111 nan 8.240 nan 0.000 0.460 105 Y N 2.057 122.516 120.300 0.265 0.000 2.328 105 Y HA 0.495 5.045 4.550 0.000 0.000 0.336 105 Y C -0.059 176.020 175.900 0.298 0.000 0.960 105 Y CA -1.413 56.849 58.100 0.269 0.000 1.134 105 Y CB 1.096 39.781 38.460 0.376 0.000 1.166 105 Y HN 0.406 nan 8.280 nan 0.000 0.464 106 I N 5.285 126.052 120.570 0.330 0.000 2.354 106 I HA 0.286 4.456 4.170 0.000 0.000 0.286 106 I C -0.664 175.610 176.117 0.261 0.000 1.007 106 I CA -0.723 60.736 61.300 0.266 0.000 1.167 106 I CB 1.050 39.066 38.000 0.026 0.000 1.320 106 I HN 0.268 nan 8.210 nan 0.000 0.458 107 V N 7.331 127.420 119.914 0.292 0.000 2.370 107 V HA 0.314 4.434 4.120 0.000 0.000 0.283 107 V C 0.253 176.520 176.094 0.289 0.000 1.023 107 V CA -0.662 61.735 62.300 0.162 0.000 0.857 107 V CB 2.181 33.960 31.823 -0.074 0.000 0.985 107 V HN 0.401 nan 8.190 nan 0.000 0.443 108 V N 5.339 125.387 119.914 0.223 0.000 2.288 108 V HA 0.657 4.777 4.120 0.000 0.000 0.266 108 V C 0.562 176.758 176.094 0.170 0.000 1.048 108 V CA -0.273 62.182 62.300 0.259 0.000 0.842 108 V CB 0.871 32.838 31.823 0.239 0.000 1.064 108 V HN 0.937 nan 8.190 nan 0.000 0.472 109 A N 7.126 130.077 122.820 0.218 0.000 2.320 109 A HA 0.860 5.180 4.320 0.000 0.000 0.334 109 A C -2.282 175.365 177.584 0.104 0.000 1.147 109 A CA -1.992 50.086 52.037 0.068 0.000 0.820 109 A CB 1.141 20.101 19.000 -0.067 0.000 1.218 109 A HN 0.543 nan 8.150 nan 0.000 0.482 110 P HA 0.141 nan 4.420 nan 0.000 0.231 110 P C -0.770 176.573 177.300 0.071 0.000 1.756 110 P CA 0.307 63.180 63.100 -0.378 0.000 0.990 110 P CB -0.346 30.840 31.700 -0.857 0.000 1.973 111 V N 3.532 123.647 119.914 0.336 0.000 2.294 111 V HA 0.223 4.343 4.120 0.000 0.000 0.272 111 V C -2.057 174.318 176.094 0.468 0.000 1.027 111 V CA -2.281 60.268 62.300 0.415 0.000 0.823 111 V CB 1.087 33.203 31.823 0.487 0.000 1.030 111 V HN 0.121 nan 8.190 nan 0.000 0.457 112 P HA 0.109 nan 4.420 nan 0.000 0.260 112 P C 1.088 178.467 177.300 0.133 0.000 1.172 112 P CA 1.627 64.766 63.100 0.065 0.000 0.760 112 P CB 0.420 31.842 31.700 -0.465 0.000 0.773 113 G N 1.622 110.674 108.800 0.420 0.000 2.194 113 G HA2 -0.239 3.721 3.960 0.000 0.000 0.236 113 G HA3 -0.239 3.721 3.960 0.000 0.000 0.236 113 G C -0.180 174.851 174.900 0.218 0.000 0.987 113 G CA -0.575 44.822 45.100 0.495 0.000 0.635 113 G HN 0.425 nan 8.290 nan 0.000 0.520 114 F N 0.630 120.788 119.950 0.347 0.000 2.467 114 F HA 0.706 5.233 4.527 0.000 0.000 0.336 114 F C 1.306 176.951 175.800 -0.258 0.000 1.123 114 F CA -0.060 57.913 58.000 -0.044 0.000 0.964 114 F CB 1.886 40.803 39.000 -0.137 0.000 1.136 114 F HN 0.093 nan 8.300 nan 0.000 0.447 115 A N 4.047 126.438 122.820 -0.716 0.000 1.873 115 A HA 0.093 4.413 4.320 0.000 0.000 0.215 115 A C -0.242 177.330 177.584 -0.021 0.000 1.186 115 A CA 1.722 53.282 52.037 -0.795 0.000 0.616 115 A CB -0.462 18.061 19.000 -0.796 0.000 0.823 115 A HN 0.841 nan 8.150 nan 0.000 0.442 116 Y N -5.878 114.284 120.300 -0.231 0.000 2.851 116 Y HA 0.610 5.160 4.550 0.000 0.000 0.359 116 Y C -1.474 174.237 175.900 -0.315 0.000 1.231 116 Y CA -2.502 55.549 58.100 -0.081 0.000 1.106 116 Y CB 0.197 38.643 38.460 -0.023 0.000 1.409 116 Y HN -0.065 nan 8.280 nan 0.000 0.454 117 F N 1.514 121.578 119.950 0.191 0.000 2.520 117 F HA 0.765 5.292 4.527 0.000 0.000 0.322 117 F C 0.045 176.050 175.800 0.342 0.000 1.103 117 F CA -0.759 57.322 58.000 0.135 0.000 0.926 117 F CB 2.311 41.370 39.000 0.097 0.000 1.154 117 F HN 0.605 nan 8.300 nan 0.000 0.453 118 R N 1.636 122.390 120.500 0.424 0.000 2.803 118 R HA 0.945 5.285 4.340 0.000 0.000 0.276 118 R C -1.712 174.795 176.300 0.344 0.000 0.978 118 R CA -0.829 55.531 56.100 0.432 0.000 0.939 118 R CB 1.955 32.464 30.300 0.347 0.000 1.179 118 R HN 0.844 nan 8.270 nan 0.000 0.472 119 A N 2.327 125.353 122.820 0.344 0.000 2.547 119 A HA 0.405 4.725 4.320 0.000 0.000 0.297 119 A C -1.676 176.050 177.584 0.237 0.000 1.056 119 A CA -0.695 51.419 52.037 0.128 0.000 0.688 119 A CB 1.866 20.717 19.000 -0.248 0.000 1.282 119 A HN 0.793 nan 8.150 nan 0.000 0.400 120 E N 1.286 121.569 120.200 0.138 0.000 2.248 120 E HA 0.739 5.089 4.350 0.000 0.000 0.267 120 E C -1.908 174.765 176.600 0.122 0.000 0.877 120 E CA -0.574 55.928 56.400 0.170 0.000 0.759 120 E CB 2.194 31.968 29.700 0.123 0.000 1.182 120 E HN 0.646 nan 8.360 nan 0.000 0.418 121 V N 1.830 121.840 119.914 0.159 0.000 3.232 121 V HA 0.659 4.779 4.120 0.000 0.000 0.303 121 V C -0.881 175.279 176.094 0.109 0.000 1.311 121 V CA -0.307 62.062 62.300 0.116 0.000 1.061 121 V CB 2.106 34.009 31.823 0.133 0.000 1.085 121 V HN 0.958 nan 8.190 nan 0.000 0.447 122 A N 1.805 124.672 122.820 0.077 0.000 2.483 122 A HA 0.472 4.792 4.320 0.000 0.000 0.238 122 A C 0.010 177.642 177.584 0.079 0.000 1.070 122 A CA 0.031 52.106 52.037 0.063 0.000 0.770 122 A CB 0.169 19.195 19.000 0.044 0.000 1.008 122 A HN 1.068 nan 8.150 nan 0.000 0.497 123 V N 2.569 122.520 119.914 0.061 0.000 2.539 123 V HA 0.333 4.453 4.120 0.000 0.000 0.300 123 V C 1.661 177.795 176.094 0.067 0.000 1.019 123 V CA 1.926 64.263 62.300 0.061 0.000 1.160 123 V CB -0.428 31.415 31.823 0.033 0.000 0.901 123 V HN 1.946 nan 8.190 nan 0.000 0.481 124 G N 3.504 112.361 108.800 0.095 0.000 2.234 124 G HA2 -0.114 3.846 3.960 0.000 0.000 0.235 124 G HA3 -0.114 3.846 3.960 0.000 0.000 0.235 124 G C 0.481 175.440 174.900 0.097 0.000 0.997 124 G CA 0.177 45.330 45.100 0.088 0.000 0.623 124 G HN 1.446 nan 8.290 nan 0.000 0.514 125 A N -0.039 122.842 122.820 0.102 0.000 2.310 125 A HA 0.657 4.977 4.320 0.000 0.000 0.260 125 A C 0.506 178.149 177.584 0.098 0.000 1.112 125 A CA 0.316 52.403 52.037 0.084 0.000 0.804 125 A CB 0.372 19.412 19.000 0.067 0.000 1.081 125 A HN 0.317 nan 8.150 nan 0.000 0.499 126 Q N 0.879 120.707 119.800 0.048 0.000 2.340 126 Q HA 0.360 4.700 4.340 0.000 0.000 0.259 126 Q C -2.318 173.651 176.000 -0.053 0.000 0.964 126 Q CA -1.804 54.007 55.803 0.014 0.000 0.900 126 Q CB 1.396 30.142 28.738 0.013 0.000 1.228 126 Q HN 0.541 nan 8.270 nan 0.000 0.449 127 P HA 0.161 nan 4.420 nan 0.000 0.272 127 P C -0.216 176.906 177.300 -0.296 0.000 1.223 127 P CA -0.032 62.890 63.100 -0.296 0.000 0.784 127 P CB 1.372 32.751 31.700 -0.535 0.000 0.923 128 T N -0.774 113.524 114.554 -0.427 0.000 3.232 128 T HA 0.096 4.446 4.350 0.000 0.000 0.259 128 T C 0.138 174.591 174.700 -0.411 0.000 0.987 128 T CA 0.692 62.620 62.100 -0.286 0.000 1.096 128 T CB -0.101 68.675 68.868 -0.153 0.000 1.131 128 T HN 0.418 nan 8.240 nan 0.000 0.445 129 T N 2.906 117.156 114.554 -0.508 0.000 2.770 129 T HA 0.635 4.985 4.350 0.000 0.000 0.283 129 T C -1.293 173.097 174.700 -0.518 0.000 0.988 129 T CA -0.391 61.489 62.100 -0.367 0.000 0.957 129 T CB 0.499 69.274 68.868 -0.156 0.000 0.930 129 T HN 0.057 nan 8.240 nan 0.000 0.443 130 F N 2.094 122.066 119.950 0.035 0.000 2.388 130 F HA 0.490 5.017 4.527 0.000 0.000 0.358 130 F C 0.185 176.098 175.800 0.188 0.000 1.122 130 F CA -1.171 56.899 58.000 0.117 0.000 1.056 130 F CB 0.886 39.959 39.000 0.121 0.000 1.155 130 F HN 0.187 nan 8.300 nan 0.000 0.461 131 V N 3.035 123.098 119.914 0.249 0.000 2.465 131 V HA 0.537 4.657 4.120 0.000 0.000 0.279 131 V C 0.745 176.844 176.094 0.009 0.000 1.045 131 V CA -0.825 61.558 62.300 0.139 0.000 0.938 131 V CB 1.180 33.020 31.823 0.029 0.000 0.986 131 V HN 0.905 nan 8.190 nan 0.000 0.467 132 G N 3.434 112.111 108.800 -0.204 0.000 2.467 132 G HA2 0.451 4.411 3.960 0.000 0.000 0.257 132 G HA3 0.451 4.411 3.960 0.000 0.000 0.257 132 G C -0.635 174.037 174.900 -0.379 0.000 1.227 132 G CA -0.248 44.343 45.100 -0.849 0.000 0.835 132 G HN 0.584 nan 8.290 nan 0.000 0.556 133 V N 5.097 124.667 119.914 -0.574 0.000 2.350 133 V HA 0.330 4.450 4.120 0.000 0.000 0.285 133 V C -1.801 174.001 176.094 -0.486 0.000 1.014 133 V CA -1.420 60.547 62.300 -0.555 0.000 0.831 133 V CB 1.671 32.884 31.823 -1.016 0.000 1.000 133 V HN 0.685 nan 8.190 nan 0.000 0.433 134 P HA 0.248 nan 4.420 nan 0.000 0.276 134 P C -1.085 175.961 177.300 -0.424 0.000 1.252 134 P CA -0.423 62.214 63.100 -0.771 0.000 0.802 134 P CB 0.863 32.023 31.700 -0.900 0.000 1.035 135 Y N 1.092 121.265 120.300 -0.211 0.000 2.346 135 Y HA 0.145 4.695 4.550 0.000 0.000 0.330 135 Y C -0.908 174.956 175.900 -0.059 0.000 1.178 135 Y CA -1.411 56.643 58.100 -0.077 0.000 1.331 135 Y CB -0.396 38.062 38.460 -0.003 0.000 1.253 135 Y HN 0.367 nan 8.280 nan 0.000 0.529 136 P HA -0.148 nan 4.420 nan 0.000 0.223 136 P C 1.137 178.475 177.300 0.063 0.000 1.144 136 P CA 1.769 64.900 63.100 0.051 0.000 0.783 136 P CB 0.019 31.738 31.700 0.031 0.000 0.771 137 T N -5.680 108.926 114.554 0.087 0.000 3.088 137 T HA -0.113 4.237 4.350 0.000 0.000 0.259 137 T C 1.643 176.363 174.700 0.033 0.000 1.122 137 T CA 0.077 62.191 62.100 0.022 0.000 1.095 137 T CB -1.244 67.597 68.868 -0.045 0.000 0.930 137 T HN 0.048 nan 8.240 nan 0.000 0.508 138 Y N 2.756 123.054 120.300 -0.003 0.000 2.029 138 Y HA -0.291 4.259 4.550 0.000 0.000 0.269 138 Y C 2.786 178.682 175.900 -0.007 0.000 1.201 138 Y CA 2.059 60.191 58.100 0.052 0.000 1.115 138 Y CB -0.918 37.543 38.460 0.002 0.000 0.945 138 Y HN 0.309 nan 8.280 nan 0.000 0.497 139 A N -0.553 122.451 122.820 0.307 0.000 1.903 139 A HA -0.322 3.998 4.320 0.000 0.000 0.219 139 A C 2.166 179.748 177.584 -0.004 0.000 1.191 139 A CA 2.945 55.087 52.037 0.175 0.000 0.638 139 A CB -1.527 17.532 19.000 0.098 0.000 0.823 139 A HN 0.631 nan 8.150 nan 0.000 0.451 140 T N -0.514 114.001 114.554 -0.064 0.000 2.867 140 T HA -0.105 4.245 4.350 0.000 0.000 0.268 140 T C 1.636 176.196 174.700 -0.233 0.000 1.057 140 T CA 1.604 63.633 62.100 -0.119 0.000 1.136 140 T CB -0.454 68.358 68.868 -0.094 0.000 0.874 140 T HN 0.694 nan 8.240 nan 0.000 0.466 141 N N 0.227 118.682 118.700 -0.409 0.000 2.220 141 N HA 0.145 4.885 4.740 0.000 0.000 0.182 141 N C 0.767 175.746 175.510 -0.885 0.000 1.023 141 N CA 0.768 53.392 53.050 -0.710 0.000 0.856 141 N CB 0.015 37.719 38.487 -1.305 0.000 0.997 141 N HN 0.361 nan 8.380 nan 0.000 0.429 142 F N -0.004 119.773 119.950 -0.289 0.000 2.661 142 F HA 0.440 4.967 4.527 0.000 0.000 0.306 142 F C 1.023 176.700 175.800 -0.205 0.000 1.094 142 F CA -0.315 57.467 58.000 -0.364 0.000 1.254 142 F CB 0.723 39.308 39.000 -0.691 0.000 1.040 142 F HN -0.059 nan 8.300 nan 0.000 0.562 143 G N 1.055 109.837 108.800 -0.029 0.000 2.707 143 G HA2 0.272 4.232 3.960 0.000 0.000 0.686 143 G HA3 0.272 4.232 3.960 0.000 0.000 0.686 143 G C -0.941 174.047 174.900 0.147 0.000 1.315 143 G CA -0.704 44.416 45.100 0.032 0.000 0.832 143 G HN 0.662 nan 8.290 nan 0.000 0.573 144 A N -0.841 122.032 122.820 0.089 0.000 2.504 144 A HA 1.293 5.613 4.320 0.000 0.000 0.285 144 A C 1.265 178.881 177.584 0.054 0.000 1.261 144 A CA 1.122 53.212 52.037 0.088 0.000 0.741 144 A CB 0.994 20.027 19.000 0.054 0.000 1.327 144 A HN 3.205 nan 8.150 nan 0.000 0.441 145 G N -0.828 107.993 108.800 0.035 0.000 2.741 145 G HA2 0.064 4.024 3.960 0.000 0.000 0.222 145 G HA3 0.064 4.024 3.960 0.000 0.000 0.222 145 G C 0.960 175.877 174.900 0.027 0.000 1.364 145 G CA 0.657 45.770 45.100 0.022 0.000 0.866 145 G HN 2.234 nan 8.290 nan 0.000 0.555 146 S N -1.424 114.288 115.700 0.020 0.000 2.440 146 S HA -0.120 4.350 4.470 0.000 0.000 0.238 146 S C 1.788 176.408 174.600 0.033 0.000 1.010 146 S CA 2.150 60.363 58.200 0.022 0.000 0.972 146 S CB -0.030 63.179 63.200 0.015 0.000 0.774 146 S HN 0.665 nan 8.310 nan 0.000 0.501 147 Q N 2.180 122.002 119.800 0.036 0.000 2.451 147 Q HA 0.189 4.529 4.340 0.000 0.000 0.206 147 Q C 0.005 176.044 176.000 0.064 0.000 0.947 147 Q CA 0.084 55.912 55.803 0.042 0.000 0.937 147 Q CB -0.933 27.823 28.738 0.030 0.000 1.025 147 Q HN 0.977 nan 8.270 nan 0.000 0.511 148 N N -0.090 118.663 118.700 0.088 0.000 2.131 148 N HA 0.028 4.768 4.740 0.000 0.000 0.276 148 N C 0.982 176.604 175.510 0.186 0.000 1.295 148 N CA 1.361 54.510 53.050 0.164 0.000 0.818 148 N CB 0.218 38.828 38.487 0.205 0.000 1.049 148 N HN 0.154 nan 8.380 nan 0.000 0.484 149 G N 1.085 109.991 108.800 0.176 0.000 2.268 149 G HA2 -0.271 3.689 3.960 0.000 0.000 0.240 149 G HA3 -0.271 3.689 3.960 0.000 0.000 0.240 149 G C 0.048 174.960 174.900 0.021 0.000 1.010 149 G CA 0.285 45.449 45.100 0.106 0.000 0.618 149 G HN 0.595 nan 8.290 nan 0.000 0.516 150 L N 1.064 122.310 121.223 0.039 0.000 2.453 150 L HA 0.342 4.682 4.340 0.000 0.000 0.261 150 L C -0.576 176.300 176.870 0.010 0.000 1.179 150 L CA -1.701 53.160 54.840 0.035 0.000 0.813 150 L CB 0.645 42.735 42.059 0.051 0.000 1.110 150 L HN -0.132 nan 8.230 nan 0.000 0.466 151 P HA -0.251 nan 4.420 nan 0.000 0.218 151 P C 1.082 178.445 177.300 0.104 0.000 1.146 151 P CA 1.616 64.785 63.100 0.114 0.000 0.820 151 P CB 0.128 31.914 31.700 0.144 0.000 0.778 152 A N -0.810 122.043 122.820 0.055 0.000 1.969 152 A HA -0.093 4.228 4.320 0.000 0.000 0.218 152 A C 2.049 179.621 177.584 -0.021 0.000 1.169 152 A CA 2.095 54.156 52.037 0.040 0.000 0.635 152 A CB -1.230 17.789 19.000 0.031 0.000 0.810 152 A HN 0.238 nan 8.150 nan 0.000 0.445 153 V N -3.395 116.482 119.914 -0.061 0.000 3.645 153 V HA 0.209 4.329 4.120 0.000 0.000 0.275 153 V C 0.465 176.424 176.094 -0.224 0.000 1.356 153 V CA 0.070 62.303 62.300 -0.111 0.000 1.051 153 V CB -0.921 30.876 31.823 -0.043 0.000 0.828 153 V HN 0.367 nan 8.190 nan 0.000 0.441 154 N N 2.814 121.352 118.700 -0.269 0.000 2.492 154 N HA 0.104 4.844 4.740 0.000 0.000 0.262 154 N C 0.403 175.414 175.510 -0.832 0.000 1.202 154 N CA 0.320 53.145 53.050 -0.376 0.000 0.926 154 N CB 0.646 38.927 38.487 -0.344 0.000 1.078 154 N HN 0.333 nan 8.380 nan 0.000 0.454 155 N N 2.027 120.265 118.700 -0.770 0.000 2.270 155 N HA 0.053 4.793 4.740 0.000 0.000 0.198 155 N C -0.922 173.944 175.510 -1.073 0.000 1.117 155 N CA 0.294 52.686 53.050 -1.097 0.000 0.845 155 N CB 0.235 38.149 38.487 -0.954 0.000 0.980 155 N HN 0.502 nan 8.380 nan 0.000 0.486 156 Y N -1.254 118.986 120.300 -0.099 0.000 2.609 156 Y HA 0.299 4.849 4.550 0.000 0.000 0.342 156 Y C 1.041 177.335 175.900 0.657 0.000 1.058 156 Y CA -1.032 57.323 58.100 0.425 0.000 1.055 156 Y CB 1.429 40.215 38.460 0.544 0.000 1.292 156 Y HN -0.122 nan 8.280 nan 0.000 0.476 157 S N -0.838 115.391 115.700 0.882 0.000 2.733 157 S HA 0.469 4.939 4.470 0.000 0.000 0.247 157 S C -0.203 174.799 174.600 0.670 0.000 1.043 157 S CA -0.239 58.394 58.200 0.720 0.000 1.066 157 S CB 0.476 63.889 63.200 0.356 0.000 1.045 157 S HN 0.596 nan 8.310 nan 0.000 0.586 158 K N 0.366 121.167 120.400 0.667 0.000 2.610 158 K HA 0.601 4.921 4.320 0.000 0.000 0.278 158 K C -1.971 174.942 176.600 0.521 0.000 0.964 158 K CA -0.653 55.855 56.287 0.368 0.000 0.859 158 K CB 1.537 34.103 32.500 0.109 0.000 1.434 158 K HN 0.296 nan 8.250 nan 0.000 0.410 159 F N 0.289 120.384 119.950 0.242 0.000 2.686 159 F HA 0.750 5.277 4.527 0.000 0.000 0.311 159 F C -1.578 174.223 175.800 0.003 0.000 1.128 159 F CA -0.879 57.212 58.000 0.152 0.000 0.946 159 F CB 1.587 40.514 39.000 -0.122 0.000 1.336 159 F HN 0.449 nan 8.300 nan 0.000 0.457 160 R N 1.769 122.156 120.500 -0.188 0.000 2.561 160 R HA 0.370 4.710 4.340 0.000 0.000 0.266 160 R C -2.563 173.690 176.300 -0.079 0.000 1.091 160 R CA -0.761 55.143 56.100 -0.327 0.000 0.927 160 R CB 1.235 30.966 30.300 -0.948 0.000 1.240 160 R HN 0.922 nan 8.270 nan 0.000 0.449 161 Y N 1.554 121.871 120.300 0.028 0.000 2.336 161 Y HA 0.362 4.912 4.550 0.000 0.000 0.335 161 Y C 1.212 177.199 175.900 0.145 0.000 1.046 161 Y CA 0.457 58.624 58.100 0.113 0.000 1.198 161 Y CB 2.014 40.576 38.460 0.170 0.000 1.182 161 Y HN 0.882 nan 8.280 nan 0.000 0.502 162 A N 2.468 125.388 122.820 0.168 0.000 2.115 162 A HA 0.248 4.568 4.320 0.000 0.000 0.211 162 A C 0.573 178.285 177.584 0.212 0.000 1.169 162 A CA 0.867 52.975 52.037 0.118 0.000 0.787 162 A CB 0.093 19.078 19.000 -0.026 0.000 0.858 162 A HN 0.577 nan 8.150 nan 0.000 0.474 163 S N -1.601 114.248 115.700 0.248 0.000 2.597 163 S HA 0.595 5.065 4.470 0.000 0.000 0.274 163 S C -1.113 173.687 174.600 0.333 0.000 1.132 163 S CA -0.283 58.057 58.200 0.233 0.000 0.835 163 S CB 0.786 64.038 63.200 0.087 0.000 1.092 163 S HN 0.769 nan 8.310 nan 0.000 0.457 164 M N 2.493 122.286 119.600 0.322 0.000 2.307 164 M HA 0.673 5.153 4.480 0.000 0.000 0.279 164 M C -1.868 174.630 176.300 0.329 0.000 1.080 164 M CA -0.092 55.426 55.300 0.363 0.000 0.964 164 M CB 1.509 34.316 32.600 0.344 0.000 1.825 164 M HN 1.513 nan 8.290 nan 0.000 0.489 165 A N 2.851 125.914 122.820 0.405 0.000 2.593 165 A HA 0.934 5.254 4.320 0.000 0.000 0.290 165 A C -1.965 175.938 177.584 0.533 0.000 1.126 165 A CA -0.659 51.606 52.037 0.380 0.000 0.695 165 A CB 1.769 20.982 19.000 0.355 0.000 1.290 165 A HN 1.127 nan 8.150 nan 0.000 0.414 166 C N -0.022 119.518 119.300 0.400 0.000 2.985 166 C HA 0.862 5.322 4.460 0.000 0.000 0.332 166 C C 0.035 175.246 174.990 0.368 0.000 1.164 166 C CA 0.518 59.751 59.018 0.359 0.000 1.347 166 C CB 0.838 28.617 27.740 0.065 0.000 1.764 166 C HN 1.807 nan 8.230 nan 0.000 0.489 167 G N 3.924 112.951 108.800 0.379 0.000 2.590 167 G HA2 0.620 4.580 3.960 0.000 0.000 0.310 167 G HA3 0.620 4.580 3.960 0.000 0.000 0.310 167 G C -1.762 173.016 174.900 -0.203 0.000 1.347 167 G CA -0.389 44.837 45.100 0.210 0.000 0.963 167 G HN 0.947 nan 8.290 nan 0.000 0.494 168 L N 2.445 123.421 121.223 -0.413 0.000 2.294 168 L HA 0.602 4.942 4.340 0.000 0.000 0.283 168 L C -1.401 175.181 176.870 -0.480 0.000 1.015 168 L CA -1.129 53.517 54.840 -0.324 0.000 0.831 168 L CB 0.505 42.444 42.059 -0.201 0.000 1.217 168 L HN 0.502 nan 8.230 nan 0.000 0.420 169 Y N 6.228 126.501 120.300 -0.045 0.000 2.593 169 Y HA 0.461 5.011 4.550 0.000 0.000 0.331 169 Y C -2.050 173.798 175.900 -0.087 0.000 0.986 169 Y CA -2.775 55.287 58.100 -0.063 0.000 1.262 169 Y CB 0.401 38.845 38.460 -0.027 0.000 1.098 169 Y HN 0.556 nan 8.280 nan 0.000 0.506 170 P HA -0.049 nan 4.420 nan 0.000 0.264 170 P C 0.688 177.993 177.300 0.008 0.000 1.183 170 P CA 0.535 63.538 63.100 -0.162 0.000 0.763 170 P CB 0.705 32.071 31.700 -0.557 0.000 0.807 171 T N -2.277 112.342 114.554 0.109 0.000 3.145 171 T HA 0.212 4.562 4.350 0.000 0.000 0.281 171 T C 0.417 175.193 174.700 0.127 0.000 1.003 171 T CA -0.310 61.849 62.100 0.099 0.000 0.901 171 T CB -0.307 68.617 68.868 0.092 0.000 1.112 171 T HN 0.228 nan 8.240 nan 0.000 0.535 172 S N 3.375 119.188 115.700 0.188 0.000 2.645 172 S HA 0.377 4.847 4.470 0.000 0.000 0.266 172 S C 0.466 175.170 174.600 0.172 0.000 1.258 172 S CA -1.033 57.298 58.200 0.217 0.000 0.990 172 S CB 0.468 63.881 63.200 0.356 0.000 0.967 172 S HN 0.737 nan 8.310 nan 0.000 0.556 173 N N 0.150 118.963 118.700 0.189 0.000 2.445 173 N HA 0.089 4.829 4.740 0.000 0.000 0.264 173 N C 0.533 176.210 175.510 0.278 0.000 1.227 173 N CA -0.624 52.527 53.050 0.168 0.000 0.963 173 N CB 0.395 38.959 38.487 0.129 0.000 1.188 173 N HN 0.411 nan 8.380 nan 0.000 0.491 174 M N -0.052 119.691 119.600 0.239 0.000 2.557 174 M HA -0.001 4.479 4.480 0.000 0.000 0.259 174 M C 1.092 177.606 176.300 0.357 0.000 1.086 174 M CA 0.971 56.489 55.300 0.364 0.000 1.096 174 M CB -0.751 31.981 32.600 0.219 0.000 1.424 174 M HN 0.578 nan 8.290 nan 0.000 0.488 175 M N -1.349 118.377 119.600 0.211 0.000 2.514 175 M HA 0.093 4.573 4.480 0.000 0.000 0.258 175 M C 1.543 177.857 176.300 0.024 0.000 1.159 175 M CA 0.917 56.270 55.300 0.088 0.000 1.116 175 M CB -0.539 32.099 32.600 0.064 0.000 1.333 175 M HN 0.215 nan 8.290 nan 0.000 0.487 176 Q N 0.088 119.940 119.800 0.088 0.000 2.378 176 Q HA 0.171 4.511 4.340 0.000 0.000 0.229 176 Q C 0.524 176.536 176.000 0.020 0.000 0.882 176 Q CA -0.032 55.795 55.803 0.040 0.000 0.936 176 Q CB 0.384 29.168 28.738 0.077 0.000 1.092 176 Q HN 0.410 nan 8.270 nan 0.000 0.535 177 F N -0.949 119.036 119.950 0.060 0.000 2.408 177 F HA 0.588 5.115 4.527 0.000 0.000 0.303 177 F C 0.052 175.864 175.800 0.019 0.000 1.268 177 F CA -0.437 57.591 58.000 0.047 0.000 1.218 177 F CB 0.590 39.705 39.000 0.191 0.000 1.283 177 F HN -0.176 nan 8.300 nan 0.000 0.545 178 S N 0.008 115.554 115.700 -0.258 0.000 2.678 178 S HA 0.549 5.019 4.470 0.000 0.000 0.290 178 S C -0.612 173.968 174.600 -0.033 0.000 1.047 178 S CA -0.022 57.962 58.200 -0.360 0.000 0.851 178 S CB 0.525 63.540 63.200 -0.309 0.000 1.058 178 S HN 2.237 nan 8.310 nan 0.000 0.451 179 G N 2.028 110.864 108.800 0.060 0.000 2.280 179 G HA2 0.398 4.358 3.960 0.000 0.000 0.277 179 G HA3 0.398 4.358 3.960 0.000 0.000 0.277 179 G C -0.635 174.378 174.900 0.189 0.000 1.288 179 G CA 0.385 45.518 45.100 0.056 0.000 1.075 179 G HN 2.081 nan 8.290 nan 0.000 0.480 180 S N -1.940 113.840 115.700 0.134 0.000 2.651 180 S HA 0.870 5.340 4.470 0.000 0.000 0.279 180 S C -0.884 173.814 174.600 0.164 0.000 1.148 180 S CA -0.119 58.178 58.200 0.162 0.000 0.837 180 S CB 1.927 65.171 63.200 0.072 0.000 1.138 180 S HN 1.969 nan 8.310 nan 0.000 0.478 181 V N 0.223 120.224 119.914 0.145 0.000 2.656 181 V HA 0.699 4.819 4.120 0.000 0.000 0.307 181 V C -0.791 175.385 176.094 0.137 0.000 1.051 181 V CA -0.589 61.797 62.300 0.144 0.000 0.893 181 V CB 1.235 33.157 31.823 0.166 0.000 0.999 181 V HN 0.971 nan 8.190 nan 0.000 0.426 182 Q N 1.810 121.698 119.800 0.147 0.000 2.315 182 Q HA 0.805 5.145 4.340 0.000 0.000 0.273 182 Q C -1.713 174.391 176.000 0.174 0.000 1.053 182 Q CA -0.580 55.346 55.803 0.205 0.000 0.817 182 Q CB 3.124 32.026 28.738 0.272 0.000 1.326 182 Q HN 0.675 nan 8.270 nan 0.000 0.423 183 V N 1.823 121.868 119.914 0.219 0.000 2.876 183 V HA 0.786 4.906 4.120 0.000 0.000 0.312 183 V C -1.257 174.960 176.094 0.204 0.000 1.085 183 V CA -0.731 61.520 62.300 -0.082 0.000 0.945 183 V CB 1.552 33.160 31.823 -0.358 0.000 1.017 183 V HN 0.931 nan 8.190 nan 0.000 0.428 184 W N 2.334 123.516 121.300 -0.196 0.000 2.982 184 W HA 0.791 5.451 4.660 0.000 0.000 0.344 184 W C -1.643 174.782 176.519 -0.156 0.000 1.215 184 W CA -1.103 56.163 57.345 -0.132 0.000 1.182 184 W CB 1.078 30.499 29.460 -0.065 0.000 1.437 184 W HN 0.426 nan 8.180 nan 0.000 0.570 185 R N 1.648 122.226 120.500 0.129 0.000 2.589 185 R HA 0.751 5.091 4.340 0.000 0.000 0.293 185 R C -0.711 175.629 176.300 0.066 0.000 0.963 185 R CA -1.187 54.889 56.100 -0.041 0.000 0.905 185 R CB 2.251 32.466 30.300 -0.142 0.000 1.144 185 R HN 0.585 nan 8.270 nan 0.000 0.459 186 V N -1.611 118.280 119.914 -0.037 0.000 2.680 186 V HA 0.414 4.534 4.120 0.000 0.000 0.309 186 V C -0.709 175.335 176.094 -0.082 0.000 1.052 186 V CA -1.113 61.184 62.300 -0.004 0.000 0.908 186 V CB 2.326 34.148 31.823 -0.001 0.000 1.001 186 V HN 0.594 nan 8.190 nan 0.000 0.431 187 D N 4.039 124.400 120.400 -0.065 0.000 2.494 187 D HA 0.385 5.025 4.640 0.000 0.000 0.217 187 D C -0.400 175.847 176.300 -0.088 0.000 1.153 187 D CA 0.040 53.987 54.000 -0.089 0.000 0.954 187 D CB 1.185 41.947 40.800 -0.062 0.000 1.034 187 D HN 0.335 nan 8.370 nan 0.000 0.518 188 L N 3.015 124.170 121.223 -0.114 0.000 2.319 188 L HA 0.234 4.574 4.340 0.000 0.000 0.280 188 L C 0.371 177.168 176.870 -0.122 0.000 1.099 188 L CA 0.114 54.882 54.840 -0.120 0.000 0.828 188 L CB 0.373 42.344 42.059 -0.147 0.000 1.150 188 L HN 0.127 nan 8.230 nan 0.000 0.442 189 N N 2.986 121.616 118.700 -0.118 0.000 2.235 189 N HA 0.372 5.112 4.740 0.000 0.000 0.293 189 N C -1.073 174.348 175.510 -0.148 0.000 1.083 189 N CA -0.672 52.305 53.050 -0.121 0.000 0.801 189 N CB 2.390 40.824 38.487 -0.088 0.000 1.559 189 N HN 0.198 nan 8.380 nan 0.000 0.472 190 L N 1.124 122.234 121.223 -0.188 0.000 2.464 190 L HA 0.395 4.735 4.340 0.000 0.000 0.264 190 L C 0.989 177.783 176.870 -0.128 0.000 1.199 190 L CA 0.493 55.197 54.840 -0.226 0.000 0.818 190 L CB 0.592 42.475 42.059 -0.293 0.000 1.102 190 L HN 0.830 nan 8.230 nan 0.000 0.473 191 S N 0.375 116.014 115.700 -0.101 0.000 2.688 191 S HA 0.782 5.252 4.470 0.000 0.000 0.275 191 S C -0.970 173.614 174.600 -0.027 0.000 1.175 191 S CA -0.946 57.222 58.200 -0.052 0.000 0.818 191 S CB 1.900 65.076 63.200 -0.041 0.000 1.157 191 S HN 0.519 nan 8.310 nan 0.000 0.482 192 E N -0.703 119.493 120.200 -0.007 0.000 2.369 192 E HA 0.751 5.101 4.350 0.000 0.000 0.270 192 E C -1.288 175.323 176.600 0.019 0.000 0.909 192 E CA -1.231 55.177 56.400 0.013 0.000 0.775 192 E CB 2.356 32.069 29.700 0.021 0.000 1.270 192 E HN 0.946 nan 8.360 nan 0.000 0.445 193 A N 1.314 124.153 122.820 0.032 0.000 2.422 193 A HA 0.580 4.900 4.320 0.000 0.000 0.302 193 A C -1.193 176.420 177.584 0.048 0.000 1.041 193 A CA -0.595 51.462 52.037 0.033 0.000 0.708 193 A CB 1.299 20.319 19.000 0.034 0.000 1.257 193 A HN 0.299 nan 8.150 nan 0.000 0.414 194 V N 3.921 123.860 119.914 0.041 0.000 2.407 194 V HA 0.441 4.561 4.120 0.000 0.000 0.278 194 V C -0.299 175.830 176.094 0.058 0.000 1.037 194 V CA -0.565 61.766 62.300 0.051 0.000 0.900 194 V CB 1.014 32.852 31.823 0.026 0.000 0.983 194 V HN 0.905 nan 8.190 nan 0.000 0.459 195 N N 4.677 123.433 118.700 0.093 0.000 2.525 195 N HA 0.567 5.307 4.740 0.000 0.000 0.270 195 N C -3.066 172.540 175.510 0.159 0.000 1.321 195 N CA -1.303 51.805 53.050 0.097 0.000 0.797 195 N CB 2.993 41.533 38.487 0.089 0.000 1.529 195 N HN 0.256 nan 8.380 nan 0.000 0.491 196 P HA 0.457 nan 4.420 nan 0.000 0.277 196 P C -1.341 176.170 177.300 0.352 0.000 1.240 196 P CA -0.325 62.925 63.100 0.250 0.000 0.798 196 P CB 0.870 32.647 31.700 0.127 0.000 0.979 197 A N 1.612 124.726 122.820 0.490 0.000 2.572 197 A HA 0.542 4.862 4.320 0.000 0.000 0.295 197 A C -0.961 176.755 177.584 0.220 0.000 1.072 197 A CA -0.730 51.499 52.037 0.320 0.000 0.691 197 A CB 1.006 20.056 19.000 0.084 0.000 1.291 197 A HN 0.272 nan 8.150 nan 0.000 0.404 198 V N 1.616 121.490 119.914 -0.067 0.000 2.521 198 V HA 0.198 4.318 4.120 0.000 0.000 0.286 198 V C 1.202 177.177 176.094 -0.199 0.000 1.034 198 V CA 0.913 62.980 62.300 -0.390 0.000 1.045 198 V CB 0.799 32.398 31.823 -0.373 0.000 0.974 198 V HN 1.052 nan 8.190 nan 0.000 0.480 199 T N 3.300 117.746 114.554 -0.180 0.000 3.039 199 T HA 0.395 4.745 4.350 0.000 0.000 0.250 199 T C 0.444 175.099 174.700 -0.075 0.000 1.052 199 T CA 0.949 63.027 62.100 -0.038 0.000 1.125 199 T CB 0.359 69.256 68.868 0.049 0.000 0.908 199 T HN 0.862 nan 8.240 nan 0.000 0.473 200 A N 0.801 123.539 122.820 -0.136 0.000 2.517 200 A HA 0.605 4.925 4.320 0.000 0.000 0.297 200 A C 0.402 177.903 177.584 -0.139 0.000 1.050 200 A CA -0.713 51.263 52.037 -0.102 0.000 0.694 200 A CB 0.689 19.654 19.000 -0.060 0.000 1.277 200 A HN 0.391 nan 8.150 nan 0.000 0.400 201 I N -1.165 119.346 120.570 -0.099 0.000 3.735 201 I HA 0.234 4.404 4.170 0.000 0.000 0.310 201 I C 0.029 176.114 176.117 -0.053 0.000 1.270 201 I CA 0.607 61.854 61.300 -0.087 0.000 1.207 201 I CB -0.200 37.764 38.000 -0.060 0.000 1.013 201 I HN 0.301 nan 8.210 nan 0.000 0.452 202 T N 3.504 118.030 114.554 -0.046 0.000 2.921 202 T HA 0.509 4.859 4.350 0.000 0.000 0.297 202 T C -2.600 172.091 174.700 -0.014 0.000 1.013 202 T CA -0.814 61.273 62.100 -0.021 0.000 0.990 202 T CB 2.392 71.251 68.868 -0.015 0.000 1.023 202 T HN 0.113 nan 8.240 nan 0.000 0.447 203 P HA 0.587 nan 4.420 nan 0.000 0.292 203 P C -0.580 176.733 177.300 0.021 0.000 1.283 203 P CA -0.630 62.476 63.100 0.010 0.000 0.835 203 P CB 0.704 32.415 31.700 0.017 0.000 1.017 204 A N 4.640 127.473 122.820 0.022 0.000 2.613 204 A HA 0.120 4.440 4.320 0.000 0.000 0.230 204 A C -0.893 176.730 177.584 0.065 0.000 1.051 204 A CA -0.416 51.645 52.037 0.039 0.000 0.754 204 A CB -1.197 17.822 19.000 0.033 0.000 0.979 204 A HN 0.560 nan 8.150 nan 0.000 0.510 205 P HA 0.273 nan 4.420 nan 0.000 0.256 205 P C 0.532 177.924 177.300 0.152 0.000 1.335 205 P CA 1.053 64.235 63.100 0.136 0.000 0.808 205 P CB -0.585 31.218 31.700 0.172 0.000 1.305 206 G N -1.165 107.677 108.800 0.069 0.000 2.555 206 G HA2 -0.049 3.911 3.960 0.000 0.000 0.686 206 G HA3 -0.049 3.911 3.960 0.000 0.000 0.686 206 G C -1.313 173.514 174.900 -0.121 0.000 1.275 206 G CA -0.768 44.268 45.100 -0.107 0.000 0.871 206 G HN 0.040 nan 8.290 nan 0.000 0.603 207 V N 0.697 120.449 119.914 -0.270 0.000 2.472 207 V HA 0.817 4.937 4.120 0.000 0.000 0.290 207 V C -0.045 175.841 176.094 -0.347 0.000 1.037 207 V CA -0.346 61.880 62.300 -0.123 0.000 0.908 207 V CB 1.231 33.025 31.823 -0.049 0.000 0.985 207 V HN 0.643 nan 8.190 nan 0.000 0.454 208 F N 1.705 121.693 119.950 0.065 0.000 2.598 208 F HA 0.921 5.448 4.527 0.000 0.000 0.327 208 F C 0.344 176.201 175.800 0.095 0.000 1.057 208 F CA -0.611 57.446 58.000 0.095 0.000 0.957 208 F CB 2.071 41.117 39.000 0.076 0.000 1.278 208 F HN 0.626 nan 8.300 nan 0.000 0.484 209 A N 0.857 123.888 122.820 0.351 0.000 2.606 209 A HA 0.634 4.954 4.320 0.000 0.000 0.293 209 A C -1.776 175.866 177.584 0.095 0.000 1.082 209 A CA -0.974 51.138 52.037 0.125 0.000 0.685 209 A CB 1.266 20.265 19.000 -0.003 0.000 1.284 209 A HN 0.795 nan 8.150 nan 0.000 0.408 210 N N 0.267 118.891 118.700 -0.126 0.000 2.426 210 N HA 0.610 5.350 4.740 0.000 0.000 0.257 210 N C -1.287 174.057 175.510 -0.276 0.000 1.002 210 N CA 0.145 53.153 53.050 -0.070 0.000 0.942 210 N CB 0.683 39.144 38.487 -0.044 0.000 1.112 210 N HN 0.470 nan 8.380 nan 0.000 0.499 211 F N 0.597 120.581 119.950 0.057 0.000 2.557 211 F HA 0.506 5.033 4.527 0.000 0.000 0.336 211 F C 0.384 176.211 175.800 0.044 0.000 1.058 211 F CA -1.140 56.890 58.000 0.049 0.000 0.988 211 F CB 0.921 39.953 39.000 0.052 0.000 1.275 211 F HN 0.052 nan 8.300 nan 0.000 0.488 212 V N 0.704 120.761 119.914 0.239 0.000 2.481 212 V HA 0.662 4.782 4.120 0.000 0.000 0.286 212 V C -1.095 175.084 176.094 0.141 0.000 1.042 212 V CA -0.387 62.000 62.300 0.145 0.000 0.928 212 V CB 1.236 33.118 31.823 0.098 0.000 0.986 212 V HN 0.808 nan 8.190 nan 0.000 0.462 213 D N 3.514 123.978 120.400 0.106 0.000 2.350 213 D HA 0.573 5.213 4.640 0.000 0.000 0.238 213 D C -0.763 175.583 176.300 0.076 0.000 0.989 213 D CA -0.824 53.231 54.000 0.093 0.000 0.921 213 D CB 1.712 42.563 40.800 0.084 0.000 1.297 213 D HN 0.562 nan 8.370 nan 0.000 0.490 214 K N 0.346 120.796 120.400 0.083 0.000 2.130 214 K HA 0.547 4.867 4.320 0.000 0.000 0.268 214 K C -0.484 176.153 176.600 0.063 0.000 0.983 214 K CA -0.617 55.711 56.287 0.068 0.000 0.893 214 K CB 0.831 33.392 32.500 0.101 0.000 1.066 214 K HN 0.448 nan 8.250 nan 0.000 0.450 215 R N 2.456 122.966 120.500 0.017 0.000 2.947 215 R HA 0.568 4.908 4.340 0.000 0.000 0.253 215 R C -0.902 175.369 176.300 -0.050 0.000 1.208 215 R CA -1.016 55.092 56.100 0.013 0.000 1.012 215 R CB 1.087 31.394 30.300 0.011 0.000 1.267 215 R HN 0.669 nan 8.270 nan 0.000 0.473 216 I N 0.669 121.217 120.570 -0.037 0.000 2.607 216 I HA 0.320 4.490 4.170 0.000 0.000 0.290 216 I C -1.184 174.900 176.117 -0.054 0.000 1.129 216 I CA -0.551 60.699 61.300 -0.084 0.000 1.042 216 I CB 2.072 40.020 38.000 -0.086 0.000 1.242 216 I HN 0.459 nan 8.210 nan 0.000 0.421 217 N N 4.857 123.517 118.700 -0.067 0.000 2.443 217 N HA 0.564 5.304 4.740 0.000 0.000 0.295 217 N C 0.396 175.874 175.510 -0.054 0.000 1.076 217 N CA 0.383 53.405 53.050 -0.047 0.000 0.919 217 N CB 1.946 40.408 38.487 -0.042 0.000 1.176 217 N HN 0.964 nan 8.380 nan 0.000 0.487 218 G N 0.674 109.453 108.800 -0.036 0.000 2.352 218 G HA2 -0.234 3.726 3.960 0.000 0.000 0.204 218 G HA3 -0.234 3.726 3.960 0.000 0.000 0.204 218 G C 0.925 175.806 174.900 -0.033 0.000 1.004 218 G CA -0.292 44.787 45.100 -0.035 0.000 0.648 218 G HN 0.467 nan 8.290 nan 0.000 0.491 219 L N 0.486 121.683 121.223 -0.044 0.000 2.081 219 L HA -0.083 4.257 4.340 0.000 0.000 0.212 219 L C 2.867 179.745 176.870 0.014 0.000 1.080 219 L CA 1.925 56.738 54.840 -0.045 0.000 0.754 219 L CB -0.387 41.670 42.059 -0.003 0.000 0.893 219 L HN 0.317 nan 8.230 nan 0.000 0.433 220 R N 0.390 120.908 120.500 0.030 0.000 2.249 220 R HA -0.151 4.189 4.340 0.000 0.000 0.230 220 R C 1.959 178.299 176.300 0.067 0.000 1.121 220 R CA 1.176 57.304 56.100 0.047 0.000 0.997 220 R CB -0.323 29.996 30.300 0.031 0.000 0.867 220 R HN 0.447 nan 8.270 nan 0.000 0.465 221 G N 0.140 108.986 108.800 0.076 0.000 2.744 221 G HA2 -0.007 3.953 3.960 0.000 0.000 0.211 221 G HA3 -0.007 3.953 3.960 0.000 0.000 0.211 221 G C 0.684 175.758 174.900 0.289 0.000 1.143 221 G CA -0.157 45.027 45.100 0.141 0.000 0.788 221 G HN 0.179 nan 8.290 nan 0.000 0.534 222 I N 2.305 122.992 120.570 0.196 0.000 2.256 222 I HA 0.338 4.508 4.170 0.000 0.000 0.294 222 I C 0.395 176.633 176.117 0.202 0.000 1.127 222 I CA -0.409 61.026 61.300 0.224 0.000 1.247 222 I CB 0.135 38.082 38.000 -0.088 0.000 1.460 222 I HN 0.178 nan 8.210 nan 0.000 0.511 223 R N 6.152 126.892 120.500 0.400 0.000 2.831 223 R HA 0.542 4.882 4.340 0.000 0.000 0.266 223 R C -2.576 174.014 176.300 0.483 0.000 1.051 223 R CA -1.589 54.677 56.100 0.276 0.000 0.943 223 R CB 0.811 31.207 30.300 0.160 0.000 1.228 223 R HN -0.049 nan 8.270 nan 0.000 0.467 224 P HA -0.043 nan 4.420 nan 0.000 0.220 224 P C 0.416 177.828 177.300 0.186 0.000 1.148 224 P CA 0.857 64.175 63.100 0.363 0.000 0.803 224 P CB 0.359 32.208 31.700 0.248 0.000 0.782 225 L N 0.780 122.049 121.223 0.076 0.000 2.312 225 L HA 0.321 4.661 4.340 0.000 0.000 0.287 225 L C 0.562 177.268 176.870 -0.273 0.000 1.091 225 L CA -0.811 53.992 54.840 -0.062 0.000 0.846 225 L CB 0.392 42.419 42.059 -0.053 0.000 1.219 225 L HN -0.055 nan 8.230 nan 0.000 0.439 226 A N 7.584 130.152 122.820 -0.420 0.000 2.520 226 A HA 0.385 4.705 4.320 0.000 0.000 0.245 226 A C -1.876 175.308 177.584 -0.666 0.000 1.072 226 A CA -0.861 50.625 52.037 -0.918 0.000 0.761 226 A CB -0.422 18.207 19.000 -0.619 0.000 1.004 226 A HN 0.490 nan 8.150 nan 0.000 0.499 227 P HA 0.067 nan 4.420 nan 0.000 0.273 227 P C 0.956 178.079 177.300 -0.296 0.000 1.250 227 P CA -0.523 62.302 63.100 -0.459 0.000 0.793 227 P CB 0.504 31.933 31.700 -0.452 0.000 1.011 228 R N 0.543 120.938 120.500 -0.176 0.000 2.133 228 R HA -0.163 4.177 4.340 0.000 0.000 0.245 228 R C -0.081 176.170 176.300 -0.081 0.000 1.137 228 R CA 1.760 57.795 56.100 -0.109 0.000 0.947 228 R CB -0.506 29.752 30.300 -0.070 0.000 0.865 228 R HN 0.502 nan 8.270 nan 0.000 0.437 229 D N 1.468 121.832 120.400 -0.059 0.000 2.435 229 D HA 0.082 4.722 4.640 0.000 0.000 0.230 229 D C -0.615 175.700 176.300 0.026 0.000 1.215 229 D CA 0.167 54.167 54.000 -0.001 0.000 0.947 229 D CB 0.399 41.221 40.800 0.036 0.000 1.048 229 D HN 0.436 nan 8.370 nan 0.000 0.512 230 N N 0.038 118.758 118.700 0.033 0.000 2.934 230 N HA 0.345 5.085 4.740 0.000 0.000 0.253 230 N C -1.842 173.747 175.510 0.132 0.000 1.466 230 N CA -1.003 52.110 53.050 0.106 0.000 0.858 230 N CB 1.185 39.690 38.487 0.029 0.000 1.459 230 N HN 0.141 nan 8.380 nan 0.000 0.532 231 Y N -0.001 120.329 120.300 0.051 0.000 2.350 231 Y HA 0.719 5.269 4.550 0.000 0.000 0.338 231 Y C -1.501 174.423 175.900 0.040 0.000 0.961 231 Y CA -0.499 57.615 58.100 0.023 0.000 1.100 231 Y CB 1.893 40.349 38.460 -0.007 0.000 1.179 231 Y HN 0.634 nan 8.280 nan 0.000 0.454 232 S N 4.125 119.394 115.700 -0.718 0.000 2.605 232 S HA 0.852 5.322 4.470 0.000 0.000 0.308 232 S C -0.381 173.794 174.600 -0.708 0.000 1.113 232 S CA -0.358 57.537 58.200 -0.509 0.000 1.049 232 S CB 1.365 64.429 63.200 -0.227 0.000 1.001 232 S HN 1.107 nan 8.310 nan 0.000 0.480 233 G N 1.703 110.220 108.800 -0.471 0.000 2.682 233 G HA2 0.487 4.447 3.960 0.000 0.000 0.290 233 G HA3 0.487 4.447 3.960 0.000 0.000 0.290 233 G C -1.229 173.666 174.900 -0.007 0.000 1.425 233 G CA -0.952 44.002 45.100 -0.242 0.000 0.807 233 G HN 0.602 nan 8.290 nan 0.000 0.482 234 N N -0.598 118.132 118.700 0.050 0.000 2.483 234 N HA 0.100 4.840 4.740 0.000 0.000 0.264 234 N C 1.261 176.848 175.510 0.129 0.000 1.197 234 N CA -0.273 52.859 53.050 0.137 0.000 0.927 234 N CB 0.449 39.025 38.487 0.149 0.000 1.065 234 N HN 0.410 nan 8.380 nan 0.000 0.461 235 F N 4.685 124.685 119.950 0.083 0.000 2.063 235 F HA -0.249 4.278 4.527 0.000 0.000 0.298 235 F C 1.775 177.465 175.800 -0.183 0.000 1.109 235 F CA 1.398 59.390 58.000 -0.014 0.000 1.212 235 F CB -0.347 38.693 39.000 0.066 0.000 0.973 235 F HN 0.642 nan 8.300 nan 0.000 0.480 236 I N 1.049 121.270 120.570 -0.581 0.000 2.502 236 I HA -0.295 3.875 4.170 0.000 0.000 0.258 236 I C 1.532 177.355 176.117 -0.491 0.000 1.172 236 I CA 1.546 62.327 61.300 -0.865 0.000 1.430 236 I CB -0.891 36.325 38.000 -1.306 0.000 1.086 236 I HN 0.188 nan 8.210 nan 0.000 0.440 237 D N 0.812 121.034 120.400 -0.296 0.000 2.355 237 D HA 0.159 4.799 4.640 0.000 0.000 0.218 237 D C 1.348 177.545 176.300 -0.171 0.000 1.004 237 D CA 0.959 54.867 54.000 -0.153 0.000 0.880 237 D CB -0.312 40.479 40.800 -0.016 0.000 0.911 237 D HN 0.429 nan 8.370 nan 0.000 0.528 238 G N 0.740 109.358 108.800 -0.304 0.000 2.692 238 G HA2 0.090 4.050 3.960 0.000 0.000 0.248 238 G HA3 0.090 4.050 3.960 0.000 0.000 0.248 238 G C -0.305 174.499 174.900 -0.160 0.000 1.340 238 G CA -0.197 44.727 45.100 -0.294 0.000 0.896 238 G HN 0.769 nan 8.290 nan 0.000 0.570 239 A N -1.511 121.199 122.820 -0.184 0.000 2.594 239 A HA 0.782 5.102 4.320 0.000 0.000 0.296 239 A C -1.161 176.399 177.584 -0.041 0.000 1.056 239 A CA 0.570 52.507 52.037 -0.167 0.000 0.693 239 A CB 1.410 20.358 19.000 -0.086 0.000 1.278 239 A HN 2.383 nan 8.150 nan 0.000 0.408 240 Y N 0.521 120.715 120.300 -0.176 0.000 2.534 240 Y HA 0.822 5.372 4.550 0.000 0.000 0.345 240 Y C -0.350 175.533 175.900 -0.029 0.000 1.031 240 Y CA 0.176 58.255 58.100 -0.034 0.000 1.022 240 Y CB 2.203 40.634 38.460 -0.048 0.000 1.292 240 Y HN 1.226 nan 8.280 nan 0.000 0.459 241 T N 4.837 118.717 114.554 -1.123 0.000 2.722 241 T HA 0.531 4.881 4.350 0.000 0.000 0.314 241 T C -2.019 172.256 174.700 -0.708 0.000 1.675 241 T CA -0.539 61.019 62.100 -0.903 0.000 1.003 241 T CB 0.398 68.945 68.868 -0.535 0.000 1.602 241 T HN 0.660 nan 8.240 nan 0.000 0.496 242 F N 0.876 120.645 119.950 -0.301 0.000 2.556 242 F HA 0.977 5.504 4.527 0.000 0.000 0.327 242 F C -0.067 175.767 175.800 0.056 0.000 1.059 242 F CA -1.216 56.743 58.000 -0.070 0.000 0.953 242 F CB 0.816 39.833 39.000 0.029 0.000 1.227 242 F HN 0.693 nan 8.300 nan 0.000 0.478 243 A N 1.834 124.786 122.820 0.220 0.000 2.256 243 A HA 0.909 5.229 4.320 0.000 0.000 0.318 243 A C -1.258 176.556 177.584 0.383 0.000 1.103 243 A CA -0.567 51.517 52.037 0.078 0.000 0.860 243 A CB 0.678 19.684 19.000 0.010 0.000 1.182 243 A HN 1.062 nan 8.150 nan 0.000 0.501 244 F N -1.802 118.277 119.950 0.214 0.000 2.668 244 F HA 0.574 5.101 4.527 0.000 0.000 0.309 244 F C -0.738 175.168 175.800 0.178 0.000 1.117 244 F CA -1.471 56.698 58.000 0.282 0.000 0.951 244 F CB 0.519 39.711 39.000 0.319 0.000 1.323 244 F HN 0.536 nan 8.300 nan 0.000 0.451 245 D N 1.835 122.501 120.400 0.444 0.000 2.581 245 D HA 0.048 4.688 4.640 0.000 0.000 0.238 245 D C 0.581 176.975 176.300 0.157 0.000 1.145 245 D CA 0.676 54.720 54.000 0.074 0.000 0.866 245 D CB 0.816 41.348 40.800 -0.446 0.000 1.151 245 D HN 0.801 nan 8.370 nan 0.000 0.500 246 K N 1.333 121.735 120.400 0.002 0.000 2.374 246 K HA 0.122 4.442 4.320 0.000 0.000 0.202 246 K C 0.255 176.842 176.600 -0.022 0.000 1.040 246 K CA -0.482 55.809 56.287 0.007 0.000 1.085 246 K CB 0.275 32.734 32.500 -0.067 0.000 0.873 246 K HN 0.346 nan 8.250 nan 0.000 0.539 247 S N 0.059 115.723 115.700 -0.059 0.000 2.623 247 S HA 0.210 4.680 4.470 0.000 0.000 0.278 247 S C 0.821 175.382 174.600 -0.065 0.000 1.148 247 S CA -0.355 57.810 58.200 -0.058 0.000 1.028 247 S CB 1.052 64.211 63.200 -0.068 0.000 1.145 247 S HN 0.071 nan 8.310 nan 0.000 0.523 248 T N 0.845 115.364 114.554 -0.058 0.000 3.014 248 T HA 0.194 4.544 4.350 0.000 0.000 0.250 248 T C -0.186 174.450 174.700 -0.106 0.000 1.060 248 T CA 0.407 62.452 62.100 -0.093 0.000 1.040 248 T CB -0.234 68.600 68.868 -0.058 0.000 0.971 248 T HN 0.814 nan 8.240 nan 0.000 0.497 249 D N 0.028 120.422 120.400 -0.011 0.000 2.760 249 D HA 0.111 4.751 4.640 0.000 0.000 0.314 249 D C -0.274 176.166 176.300 0.234 0.000 1.464 249 D CA -0.815 53.265 54.000 0.134 0.000 0.797 249 D CB -1.105 39.769 40.800 0.123 0.000 1.149 249 D HN 0.211 nan 8.370 nan 0.000 0.455 250 F N 0.982 120.953 119.950 0.035 0.000 2.797 250 F HA -0.227 4.300 4.527 0.000 0.000 0.273 250 F C 0.618 176.299 175.800 -0.198 0.000 1.020 250 F CA 0.347 58.295 58.000 -0.086 0.000 0.961 250 F CB -1.450 37.455 39.000 -0.158 0.000 1.020 250 F HN 0.125 nan 8.300 nan 0.000 0.840 251 E N 0.113 120.295 120.200 -0.030 0.000 2.384 251 E HA 0.022 4.372 4.350 0.000 0.000 0.266 251 E C -0.033 176.492 176.600 -0.124 0.000 1.012 251 E CA -0.403 55.979 56.400 -0.030 0.000 0.901 251 E CB 0.575 30.272 29.700 -0.005 0.000 0.967 251 E HN 0.334 nan 8.360 nan 0.000 0.435 252 W N 2.976 124.223 121.300 -0.089 0.000 2.190 252 W HA 0.136 4.796 4.660 0.000 0.000 0.330 252 W C -0.256 176.092 176.519 -0.284 0.000 1.299 252 W CA -0.529 56.702 57.345 -0.190 0.000 1.215 252 W CB 0.614 29.994 29.460 -0.133 0.000 1.147 252 W HN 0.362 nan 8.180 nan 0.000 0.563 253 C N 3.090 122.212 119.300 -0.297 0.000 2.493 253 C HA 0.407 4.867 4.460 0.000 0.000 0.326 253 C C -0.087 174.610 174.990 -0.488 0.000 1.200 253 C CA -0.900 57.790 59.018 -0.547 0.000 1.739 253 C CB 1.203 28.303 27.740 -1.067 0.000 2.300 253 C HN 0.466 nan 8.230 nan 0.000 0.500 254 D N 0.085 120.377 120.400 -0.180 0.000 2.277 254 D HA 0.511 5.151 4.640 0.000 0.000 0.250 254 D C -0.468 175.929 176.300 0.162 0.000 1.032 254 D CA -0.160 53.860 54.000 0.034 0.000 0.947 254 D CB 0.663 41.528 40.800 0.109 0.000 1.159 254 D HN 0.323 nan 8.370 nan 0.000 0.460 255 F N 0.293 120.477 119.950 0.390 0.000 2.418 255 F HA 0.306 4.833 4.527 0.000 0.000 0.341 255 F C 0.766 176.734 175.800 0.279 0.000 1.120 255 F CA -0.370 57.866 58.000 0.393 0.000 1.232 255 F CB 1.019 40.204 39.000 0.308 0.000 1.175 255 F HN -0.103 nan 8.300 nan 0.000 0.569 256 V N 4.899 125.105 119.914 0.487 0.000 2.568 256 V HA 0.386 4.506 4.120 0.000 0.000 0.276 256 V C -0.815 175.522 176.094 0.406 0.000 1.002 256 V CA -0.788 61.737 62.300 0.374 0.000 0.879 256 V CB 0.982 32.978 31.823 0.288 0.000 1.040 256 V HN 0.805 nan 8.190 nan 0.000 0.457 257 R N 3.885 124.563 120.500 0.298 0.000 2.296 257 R HA 0.620 4.960 4.340 0.000 0.000 0.323 257 R C -0.362 176.033 176.300 0.158 0.000 1.067 257 R CA 0.580 56.805 56.100 0.209 0.000 0.946 257 R CB 1.018 31.412 30.300 0.156 0.000 0.991 257 R HN 0.899 nan 8.270 nan 0.000 0.448 258 S N 3.099 118.839 115.700 0.066 0.000 2.596 258 S HA 0.228 4.698 4.470 0.000 0.000 0.270 258 S C 0.185 174.706 174.600 -0.132 0.000 1.155 258 S CA -0.766 57.430 58.200 -0.006 0.000 0.827 258 S CB 1.327 64.568 63.200 0.068 0.000 1.130 258 S HN 0.541 nan 8.310 nan 0.000 0.467 259 L N 2.382 123.553 121.223 -0.087 0.000 2.209 259 L HA 0.460 4.800 4.340 0.000 0.000 0.207 259 L C 0.416 177.184 176.870 -0.170 0.000 1.094 259 L CA 1.529 56.310 54.840 -0.099 0.000 0.790 259 L CB -0.410 41.624 42.059 -0.042 0.000 0.932 259 L HN 0.837 nan 8.230 nan 0.000 0.447 260 E N -1.954 118.139 120.200 -0.179 0.000 2.413 260 E HA 0.292 4.642 4.350 0.000 0.000 0.277 260 E C -1.338 175.203 176.600 -0.098 0.000 0.958 260 E CA -0.735 55.555 56.400 -0.183 0.000 0.779 260 E CB 0.720 30.389 29.700 -0.053 0.000 1.278 260 E HN 0.005 nan 8.360 nan 0.000 0.456 261 F N 1.687 121.608 119.950 -0.048 0.000 2.532 261 F HA 0.355 4.882 4.527 0.000 0.000 0.365 261 F C 0.117 175.888 175.800 -0.049 0.000 1.112 261 F CA -0.706 57.262 58.000 -0.053 0.000 1.082 261 F CB 1.884 40.823 39.000 -0.101 0.000 1.319 261 F HN 0.575 nan 8.300 nan 0.000 0.457 262 S N 1.555 117.351 115.700 0.159 0.000 2.745 262 S HA 0.368 4.838 4.470 0.000 0.000 0.306 262 S C 0.655 175.292 174.600 0.061 0.000 1.137 262 S CA -0.704 57.548 58.200 0.087 0.000 0.900 262 S CB 1.830 65.068 63.200 0.062 0.000 1.176 262 S HN 0.612 nan 8.310 nan 0.000 0.520 263 E N 0.462 120.689 120.200 0.044 0.000 2.274 263 E HA 0.049 4.399 4.350 0.000 0.000 0.194 263 E C 0.566 177.184 176.600 0.030 0.000 0.996 263 E CA 0.628 57.047 56.400 0.031 0.000 0.840 263 E CB 0.103 29.819 29.700 0.027 0.000 0.772 263 E HN 0.480 nan 8.360 nan 0.000 0.491 264 S N 0.961 116.682 115.700 0.035 0.000 2.621 264 S HA 0.150 4.620 4.470 0.000 0.000 0.302 264 S C 0.346 174.971 174.600 0.042 0.000 1.093 264 S CA -0.875 57.345 58.200 0.033 0.000 1.017 264 S CB 1.017 64.233 63.200 0.026 0.000 1.077 264 S HN 0.154 nan 8.310 nan 0.000 0.517 265 N N 2.089 120.814 118.700 0.042 0.000 2.270 265 N HA 0.066 4.806 4.740 0.000 0.000 0.198 265 N C -0.546 174.989 175.510 0.041 0.000 1.117 265 N CA -0.043 53.036 53.050 0.049 0.000 0.845 265 N CB -0.014 38.505 38.487 0.054 0.000 0.980 265 N HN 0.253 nan 8.380 nan 0.000 0.486 266 V N 1.979 121.913 119.914 0.033 0.000 2.333 266 V HA 0.210 4.330 4.120 0.000 0.000 0.274 266 V C 0.197 176.304 176.094 0.021 0.000 1.028 266 V CA -0.968 61.348 62.300 0.026 0.000 0.851 266 V CB 0.888 32.724 31.823 0.022 0.000 1.000 266 V HN 0.126 nan 8.190 nan 0.000 0.456 267 L N 4.791 126.026 121.223 0.019 0.000 2.559 267 L HA 0.297 4.637 4.340 0.000 0.000 0.282 267 L C 1.512 178.386 176.870 0.007 0.000 1.232 267 L CA 2.121 56.968 54.840 0.013 0.000 0.885 267 L CB 0.127 42.191 42.059 0.009 0.000 1.131 267 L HN 0.976 nan 8.230 nan 0.000 0.498 268 G N 2.722 111.523 108.800 0.002 0.000 2.189 268 G HA2 -0.284 3.676 3.960 0.000 0.000 0.267 268 G HA3 -0.284 3.676 3.960 0.000 0.000 0.267 268 G C 0.661 175.559 174.900 -0.003 0.000 0.975 268 G CA 0.446 45.544 45.100 -0.003 0.000 0.644 268 G HN 1.264 nan 8.290 nan 0.000 0.537 269 A N 0.299 123.120 122.820 0.003 0.000 2.540 269 A HA 0.516 4.836 4.320 0.000 0.000 0.268 269 A C 1.930 179.512 177.584 -0.005 0.000 1.061 269 A CA 1.301 53.339 52.037 0.002 0.000 0.821 269 A CB -0.315 18.690 19.000 0.008 0.000 0.970 269 A HN 1.979 nan 8.150 nan 0.000 0.524 270 A N 3.083 125.898 122.820 -0.008 0.000 1.948 270 A HA -0.141 4.179 4.320 0.000 0.000 0.220 270 A C 2.135 179.708 177.584 -0.020 0.000 1.177 270 A CA 2.400 54.427 52.037 -0.016 0.000 0.636 270 A CB -0.799 18.192 19.000 -0.014 0.000 0.815 270 A HN 1.533 nan 8.150 nan 0.000 0.449 271 T N -3.319 111.228 114.554 -0.012 0.000 3.122 271 T HA 0.598 4.948 4.350 0.000 0.000 0.250 271 T C 0.462 175.159 174.700 -0.005 0.000 1.067 271 T CA 0.373 62.466 62.100 -0.011 0.000 0.966 271 T CB -0.199 68.666 68.868 -0.006 0.000 1.002 271 T HN 0.638 nan 8.240 nan 0.000 0.542 272 A N 1.846 124.665 122.820 -0.001 0.000 2.320 272 A HA 0.701 5.021 4.320 0.000 0.000 0.287 272 A C 0.208 177.801 177.584 0.014 0.000 1.181 272 A CA -0.703 51.340 52.037 0.011 0.000 0.831 272 A CB 0.138 19.147 19.000 0.016 0.000 1.102 272 A HN 0.574 nan 8.150 nan 0.000 0.513 273 M N 2.810 122.429 119.600 0.033 0.000 2.238 273 M HA 0.311 4.791 4.480 0.000 0.000 0.347 273 M C 0.261 176.616 176.300 0.091 0.000 1.173 273 M CA 0.768 56.110 55.300 0.070 0.000 1.147 273 M CB 0.476 33.139 32.600 0.105 0.000 1.547 273 M HN 0.809 nan 8.290 nan 0.000 0.455 274 K N 3.357 123.839 120.400 0.137 0.000 2.625 274 K HA 0.480 4.800 4.320 0.000 0.000 0.284 274 K C -2.052 174.643 176.600 0.158 0.000 0.984 274 K CA -0.994 55.363 56.287 0.117 0.000 0.865 274 K CB 1.062 33.597 32.500 0.058 0.000 1.468 274 K HN 0.597 nan 8.250 nan 0.000 0.407 275 L N 2.307 123.547 121.223 0.029 0.000 2.282 275 L HA 0.496 4.836 4.340 0.000 0.000 0.288 275 L C -1.000 175.822 176.870 -0.080 0.000 1.033 275 L CA -1.209 53.551 54.840 -0.132 0.000 0.807 275 L CB 1.308 43.074 42.059 -0.487 0.000 1.209 275 L HN 0.566 nan 8.230 nan 0.000 0.423 276 L N 3.864 125.113 121.223 0.043 0.000 2.381 276 L HA 0.698 5.038 4.340 0.000 0.000 0.274 276 L C -0.037 176.811 176.870 -0.036 0.000 0.988 276 L CA -0.191 54.639 54.840 -0.016 0.000 0.824 276 L CB 1.693 43.753 42.059 0.002 0.000 1.263 276 L HN 0.619 nan 8.230 nan 0.000 0.410 277 A N 7.071 129.813 122.820 -0.130 0.000 2.477 277 A HA 0.579 4.899 4.320 0.000 0.000 0.246 277 A C -2.350 175.209 177.584 -0.041 0.000 1.078 277 A CA -0.820 51.141 52.037 -0.127 0.000 0.770 277 A CB -0.746 18.206 19.000 -0.079 0.000 1.011 277 A HN 0.626 nan 8.150 nan 0.000 0.494 278 P HA 0.224 nan 4.420 nan 0.000 0.274 278 P C 0.737 178.020 177.300 -0.029 0.000 1.246 278 P CA 1.035 64.121 63.100 -0.022 0.000 0.795 278 P CB 0.429 32.110 31.700 -0.030 0.000 1.006 279 G N 0.406 109.186 108.800 -0.033 0.000 2.379 279 G HA2 -0.158 3.802 3.960 0.000 0.000 0.297 279 G HA3 -0.158 3.802 3.960 0.000 0.000 0.297 279 G C 0.912 175.796 174.900 -0.028 0.000 1.004 279 G CA 0.805 45.885 45.100 -0.033 0.000 0.921 279 G HN 1.036 nan 8.290 nan 0.000 0.511 280 G N -1.130 107.655 108.800 -0.024 0.000 2.296 280 G HA2 0.176 4.136 3.960 0.000 0.000 0.282 280 G HA3 0.176 4.136 3.960 0.000 0.000 0.282 280 G C 2.076 176.965 174.900 -0.018 0.000 1.014 280 G CA 0.939 46.027 45.100 -0.020 0.000 0.812 280 G HN 2.588 nan 8.290 nan 0.000 0.508 281 G N -2.310 106.478 108.800 -0.021 0.000 2.179 281 G HA2 -0.218 3.742 3.960 0.000 0.000 0.257 281 G HA3 -0.218 3.742 3.960 0.000 0.000 0.257 281 G C 1.209 176.101 174.900 -0.013 0.000 1.010 281 G CA 1.451 46.543 45.100 -0.014 0.000 0.736 281 G HN 1.356 nan 8.290 nan 0.000 0.513 282 T N -0.107 114.433 114.554 -0.022 0.000 2.788 282 T HA -0.039 4.311 4.350 0.000 0.000 0.268 282 T C 1.838 176.525 174.700 -0.022 0.000 1.044 282 T CA 1.839 63.928 62.100 -0.019 0.000 1.139 282 T CB -0.127 68.727 68.868 -0.023 0.000 0.867 282 T HN 0.626 nan 8.240 nan 0.000 0.454 283 D N 0.052 120.421 120.400 -0.052 0.000 2.457 283 D HA 0.080 4.720 4.640 0.000 0.000 0.254 283 D C 0.606 176.809 176.300 -0.161 0.000 1.097 283 D CA 0.422 54.379 54.000 -0.072 0.000 0.870 283 D CB 0.726 41.474 40.800 -0.086 0.000 1.253 283 D HN 0.440 nan 8.370 nan 0.000 0.500 284 T N 0.482 114.890 114.554 -0.242 0.000 2.928 284 T HA 0.537 4.887 4.350 0.000 0.000 0.296 284 T C -0.225 174.418 174.700 -0.095 0.000 1.000 284 T CA -0.634 61.150 62.100 -0.527 0.000 0.989 284 T CB 2.131 70.446 68.868 -0.921 0.000 1.005 284 T HN -0.051 nan 8.240 nan 0.000 0.442 285 T N 1.001 115.613 114.554 0.097 0.000 2.930 285 T HA 0.684 5.034 4.350 0.000 0.000 0.290 285 T C -0.226 174.658 174.700 0.307 0.000 1.052 285 T CA -1.105 61.094 62.100 0.165 0.000 1.017 285 T CB 0.930 69.864 68.868 0.109 0.000 1.137 285 T HN 0.421 nan 8.240 nan 0.000 0.511 286 L N 2.903 124.133 121.223 0.011 0.000 2.499 286 L HA 0.234 4.574 4.340 0.000 0.000 0.273 286 L C 1.941 178.865 176.870 0.090 0.000 1.195 286 L CA 0.710 55.483 54.840 -0.112 0.000 0.882 286 L CB 0.323 41.886 42.059 -0.826 0.000 1.133 286 L HN 1.140 nan 8.230 nan 0.000 0.483 287 T N -1.001 113.679 114.554 0.209 0.000 3.040 287 T HA 0.543 4.893 4.350 0.000 0.000 0.252 287 T C 0.745 175.677 174.700 0.387 0.000 1.064 287 T CA 0.337 62.558 62.100 0.201 0.000 1.110 287 T CB 0.373 69.154 68.868 -0.144 0.000 0.921 287 T HN 0.818 nan 8.240 nan 0.000 0.480 288 G N 0.481 109.552 108.800 0.453 0.000 2.343 288 G HA2 0.421 4.381 3.960 0.000 0.000 0.289 288 G HA3 0.421 4.381 3.960 0.000 0.000 0.289 288 G C -2.607 172.561 174.900 0.446 0.000 1.295 288 G CA -0.795 44.611 45.100 0.510 0.000 0.869 288 G HN 0.387 nan 8.290 nan 0.000 0.522 289 L N 1.147 122.564 121.223 0.323 0.000 2.406 289 L HA 0.763 5.103 4.340 0.000 0.000 0.272 289 L C 0.943 177.961 176.870 0.247 0.000 0.980 289 L CA 0.436 55.387 54.840 0.185 0.000 0.831 289 L CB 1.306 43.308 42.059 -0.095 0.000 1.253 289 L HN 1.258 nan 8.230 nan 0.000 0.406 290 G N 2.505 111.459 108.800 0.256 0.000 2.611 290 G HA2 0.064 4.024 3.960 0.000 0.000 0.273 290 G HA3 0.064 4.024 3.960 0.000 0.000 0.273 290 G C 0.639 175.529 174.900 -0.016 0.000 1.305 290 G CA 0.060 45.291 45.100 0.219 0.000 1.010 290 G HN 0.803 nan 8.290 nan 0.000 0.509 291 N N -1.156 117.543 118.700 -0.002 0.000 2.398 291 N HA -0.057 4.683 4.740 0.000 0.000 0.188 291 N C 0.831 176.297 175.510 -0.074 0.000 1.122 291 N CA 0.495 53.514 53.050 -0.052 0.000 0.866 291 N CB -0.098 38.359 38.487 -0.050 0.000 0.970 291 N HN 0.394 nan 8.380 nan 0.000 0.462 292 V N -0.444 119.409 119.914 -0.102 0.000 2.966 292 V HA 0.445 4.565 4.120 0.000 0.000 0.317 292 V C 0.070 176.051 176.094 -0.188 0.000 1.070 292 V CA -1.376 60.858 62.300 -0.110 0.000 1.008 292 V CB 1.034 32.832 31.823 -0.042 0.000 1.070 292 V HN 0.143 nan 8.190 nan 0.000 0.457 293 N N 0.952 119.491 118.700 -0.268 0.000 2.347 293 N HA 0.303 5.043 4.740 0.000 0.000 0.253 293 N C -0.128 175.245 175.510 -0.228 0.000 1.274 293 N CA -0.349 52.531 53.050 -0.284 0.000 0.941 293 N CB -0.061 38.169 38.487 -0.429 0.000 1.200 293 N HN 0.806 nan 8.380 nan 0.000 0.514 294 T N 0.328 114.763 114.554 -0.198 0.000 2.824 294 T HA 0.388 4.738 4.350 0.000 0.000 0.280 294 T C -0.367 174.232 174.700 -0.170 0.000 0.995 294 T CA -0.607 61.399 62.100 -0.158 0.000 1.009 294 T CB 0.628 69.401 68.868 -0.159 0.000 0.955 294 T HN 0.185 nan 8.240 nan 0.000 0.452 295 L N 3.461 124.617 121.223 -0.113 0.000 2.292 295 L HA 0.503 4.843 4.340 0.000 0.000 0.284 295 L C -0.259 176.504 176.870 -0.177 0.000 1.065 295 L CA -0.382 54.371 54.840 -0.145 0.000 0.806 295 L CB 1.275 43.351 42.059 0.030 0.000 1.175 295 L HN 0.404 nan 8.230 nan 0.000 0.431 296 V N 4.790 124.435 119.914 -0.448 0.000 2.378 296 V HA 0.370 4.490 4.120 0.000 0.000 0.288 296 V C -1.013 174.705 176.094 -0.626 0.000 1.016 296 V CA -0.700 61.258 62.300 -0.570 0.000 0.840 296 V CB 1.230 32.363 31.823 -1.150 0.000 0.994 296 V HN 0.451 nan 8.190 nan 0.000 0.431 297 Y N 3.714 123.842 120.300 -0.287 0.000 2.334 297 Y HA 0.486 5.036 4.550 0.000 0.000 0.336 297 Y C 0.306 176.085 175.900 -0.202 0.000 0.960 297 Y CA -0.612 57.374 58.100 -0.190 0.000 1.164 297 Y CB 1.572 39.976 38.460 -0.094 0.000 1.155 297 Y HN 0.456 nan 8.280 nan 0.000 0.478 298 K N 4.643 124.964 120.400 -0.132 0.000 2.339 298 K HA 0.576 4.896 4.320 0.000 0.000 0.264 298 K C -1.662 174.837 176.600 -0.168 0.000 0.986 298 K CA -0.662 55.449 56.287 -0.293 0.000 0.866 298 K CB 0.590 32.940 32.500 -0.250 0.000 1.103 298 K HN 0.613 nan 8.250 nan 0.000 0.441 299 I N 2.764 123.188 120.570 -0.244 0.000 2.355 299 I HA 0.117 4.287 4.170 0.000 0.000 0.288 299 I C -0.027 175.933 176.117 -0.261 0.000 0.999 299 I CA -0.147 60.986 61.300 -0.279 0.000 1.163 299 I CB 1.754 39.327 38.000 -0.712 0.000 1.316 299 I HN 0.415 nan 8.210 nan 0.000 0.454 300 S N 4.340 119.941 115.700 -0.164 0.000 2.422 300 S HA 0.544 5.014 4.470 0.000 0.000 0.298 300 S C -0.222 174.289 174.600 -0.148 0.000 1.118 300 S CA -0.332 57.799 58.200 -0.115 0.000 1.083 300 S CB 0.051 63.222 63.200 -0.048 0.000 0.971 300 S HN 0.603 nan 8.310 nan 0.000 0.478 301 T N 8.174 122.648 114.554 -0.134 0.000 2.821 301 T HA 0.440 4.790 4.350 0.000 0.000 0.307 301 T C -2.533 172.125 174.700 -0.071 0.000 1.034 301 T CA -1.205 60.811 62.100 -0.140 0.000 0.953 301 T CB 1.404 70.203 68.868 -0.114 0.000 0.968 301 T HN 0.477 nan 8.240 nan 0.000 0.462 302 P HA 0.155 nan 4.420 nan 0.000 0.275 302 P C -0.004 177.273 177.300 -0.039 0.000 1.266 302 P CA -0.369 62.703 63.100 -0.047 0.000 0.793 302 P CB 0.357 32.025 31.700 -0.054 0.000 1.074 303 T N 0.260 114.798 114.554 -0.027 0.000 2.940 303 T HA 0.303 4.653 4.350 0.000 0.000 0.309 303 T C 1.440 176.123 174.700 -0.028 0.000 1.056 303 T CA 1.750 63.838 62.100 -0.020 0.000 1.137 303 T CB -0.608 68.252 68.868 -0.014 0.000 0.976 303 T HN 0.806 nan 8.240 nan 0.000 0.547 304 G N 1.941 110.728 108.800 -0.021 0.000 2.245 304 G HA2 -0.184 3.776 3.960 0.000 0.000 0.264 304 G HA3 -0.184 3.776 3.960 0.000 0.000 0.264 304 G C 0.350 175.232 174.900 -0.031 0.000 0.985 304 G CA 0.133 45.220 45.100 -0.023 0.000 0.625 304 G HN 1.198 nan 8.290 nan 0.000 0.536 305 A N -0.192 122.602 122.820 -0.044 0.000 2.425 305 A HA 0.626 4.946 4.320 0.000 0.000 0.249 305 A C 0.398 177.969 177.584 -0.023 0.000 1.084 305 A CA 0.536 52.538 52.037 -0.058 0.000 0.781 305 A CB 1.024 19.966 19.000 -0.096 0.000 1.019 305 A HN 1.160 nan 8.150 nan 0.000 0.490 306 V N 4.354 124.275 119.914 0.011 0.000 2.257 306 V HA 0.215 4.335 4.120 0.000 0.000 0.269 306 V C -0.640 175.511 176.094 0.095 0.000 1.040 306 V CA -0.775 61.557 62.300 0.054 0.000 0.813 306 V CB 0.174 32.039 31.823 0.071 0.000 1.065 306 V HN 0.784 nan 8.190 nan 0.000 0.457 307 N N 3.224 121.946 118.700 0.038 0.000 2.424 307 N HA 0.708 5.448 4.740 0.000 0.000 0.271 307 N C -0.089 175.609 175.510 0.313 0.000 0.985 307 N CA -0.246 52.803 53.050 -0.002 0.000 0.921 307 N CB 2.106 40.250 38.487 -0.571 0.000 1.149 307 N HN 0.701 nan 8.380 nan 0.000 0.492 308 T N -0.907 113.917 114.554 0.450 0.000 2.896 308 T HA 0.956 5.306 4.350 0.000 0.000 0.297 308 T C -0.796 174.182 174.700 0.463 0.000 1.108 308 T CA -0.955 61.366 62.100 0.368 0.000 1.004 308 T CB 2.196 71.175 68.868 0.184 0.000 1.159 308 T HN 0.477 nan 8.240 nan 0.000 0.499 309 A N 1.020 124.025 122.820 0.307 0.000 2.612 309 A HA 0.765 5.085 4.320 0.000 0.000 0.293 309 A C -1.511 176.145 177.584 0.120 0.000 1.075 309 A CA -0.892 51.286 52.037 0.235 0.000 0.680 309 A CB 0.985 20.174 19.000 0.314 0.000 1.279 309 A HN 0.858 nan 8.150 nan 0.000 0.411 310 I N 0.970 121.614 120.570 0.123 0.000 2.365 310 I HA 0.392 4.562 4.170 0.000 0.000 0.291 310 I C -0.722 175.461 176.117 0.109 0.000 1.004 310 I CA -0.537 60.814 61.300 0.086 0.000 1.311 310 I CB 1.480 39.523 38.000 0.072 0.000 1.401 310 I HN 0.555 nan 8.210 nan 0.000 0.491 311 L N 7.942 129.165 121.223 0.001 0.000 2.325 311 L HA 0.529 4.869 4.340 0.000 0.000 0.281 311 L C -0.594 176.216 176.870 -0.100 0.000 1.004 311 L CA -0.147 54.644 54.840 -0.081 0.000 0.823 311 L CB 1.053 42.970 42.059 -0.236 0.000 1.236 311 L HN 0.513 nan 8.230 nan 0.000 0.415 312 R N 2.460 122.903 120.500 -0.095 0.000 2.534 312 R HA 0.775 5.115 4.340 0.000 0.000 0.301 312 R C -1.130 174.888 176.300 -0.470 0.000 0.961 312 R CA -0.294 55.609 56.100 -0.329 0.000 0.871 312 R CB 1.580 31.649 30.300 -0.385 0.000 1.170 312 R HN 0.801 nan 8.270 nan 0.000 0.446 313 T N -0.110 114.162 114.554 -0.471 0.000 2.900 313 T HA 0.611 4.961 4.350 0.000 0.000 0.295 313 T C -0.682 173.926 174.700 -0.154 0.000 1.044 313 T CA -0.771 61.243 62.100 -0.143 0.000 0.995 313 T CB 1.294 70.245 68.868 0.137 0.000 1.072 313 T HN 0.469 nan 8.240 nan 0.000 0.473 314 W N 1.652 123.107 121.300 0.259 0.000 2.975 314 W HA 0.581 5.241 4.660 0.000 0.000 0.342 314 W C -0.810 175.839 176.519 0.217 0.000 1.168 314 W CA -0.854 56.614 57.345 0.205 0.000 1.141 314 W CB 2.247 31.820 29.460 0.189 0.000 1.445 314 W HN 1.088 nan 8.180 nan 0.000 0.560 315 N N 0.033 118.969 118.700 0.394 0.000 3.993 315 N HA 0.166 4.906 4.740 0.000 0.000 0.204 315 N C -2.111 173.480 175.510 0.134 0.000 1.071 315 N CA -0.531 52.700 53.050 0.300 0.000 1.076 315 N CB 0.566 39.297 38.487 0.407 0.000 1.644 315 N HN 0.386 nan 8.380 nan 0.000 0.650 316 C N 2.954 122.317 119.300 0.105 0.000 2.281 316 C HA 0.777 5.237 4.460 0.000 0.000 0.325 316 C C -0.568 174.374 174.990 -0.080 0.000 1.282 316 C CA -0.499 58.523 59.018 0.008 0.000 1.640 316 C CB -1.184 26.570 27.740 0.024 0.000 2.288 316 C HN 0.676 nan 8.230 nan 0.000 0.507 317 I N 5.575 126.042 120.570 -0.172 0.000 2.436 317 I HA 0.363 4.533 4.170 0.000 0.000 0.289 317 I C -0.070 175.948 176.117 -0.166 0.000 1.010 317 I CA -0.328 60.810 61.300 -0.271 0.000 1.098 317 I CB 1.572 39.312 38.000 -0.435 0.000 1.266 317 I HN 0.580 nan 8.210 nan 0.000 0.434 318 E N 6.488 126.588 120.200 -0.167 0.000 2.229 318 E HA 0.540 4.890 4.350 0.000 0.000 0.283 318 E C -1.194 175.453 176.600 0.079 0.000 1.030 318 E CA -0.479 55.867 56.400 -0.090 0.000 0.836 318 E CB 1.776 31.325 29.700 -0.253 0.000 1.068 318 E HN 0.355 nan 8.360 nan 0.000 0.401 319 L N 2.411 123.762 121.223 0.212 0.000 2.388 319 L HA 0.286 4.626 4.340 0.000 0.000 0.264 319 L C -0.236 176.911 176.870 0.463 0.000 0.998 319 L CA -0.672 54.386 54.840 0.364 0.000 0.817 319 L CB 1.942 44.012 42.059 0.019 0.000 1.338 319 L HN 0.330 nan 8.230 nan 0.000 0.414 320 Q N 4.104 124.183 119.800 0.464 0.000 2.377 320 Q HA 0.292 4.632 4.340 0.000 0.000 0.249 320 Q C -2.274 174.032 176.000 0.510 0.000 1.005 320 Q CA -1.757 54.252 55.803 0.343 0.000 0.912 320 Q CB 1.059 29.866 28.738 0.115 0.000 1.223 320 Q HN 0.252 nan 8.270 nan 0.000 0.459 321 P HA -0.000 nan 4.420 nan 0.000 0.278 321 P C -1.104 176.423 177.300 0.378 0.000 1.238 321 P CA -0.286 63.096 63.100 0.470 0.000 0.794 321 P CB 0.701 32.693 31.700 0.486 0.000 0.955 322 Y N 0.536 120.844 120.300 0.014 0.000 2.411 322 Y HA 0.031 4.581 4.550 0.000 0.000 0.333 322 Y C 2.405 178.226 175.900 -0.132 0.000 1.186 322 Y CA 0.617 58.681 58.100 -0.060 0.000 1.381 322 Y CB 0.048 38.434 38.460 -0.123 0.000 1.273 322 Y HN 0.358 nan 8.280 nan 0.000 0.546 323 T N 1.037 115.481 114.554 -0.183 0.000 2.881 323 T HA -0.144 4.206 4.350 0.000 0.000 0.270 323 T C 1.242 175.607 174.700 -0.558 0.000 1.068 323 T CA 1.768 63.480 62.100 -0.646 0.000 1.131 323 T CB -0.183 68.390 68.868 -0.491 0.000 0.871 323 T HN 0.775 nan 8.240 nan 0.000 0.479 324 D N 0.388 120.671 120.400 -0.195 0.000 2.349 324 D HA 0.066 4.706 4.640 0.000 0.000 0.214 324 D C 1.028 177.304 176.300 -0.039 0.000 1.063 324 D CA -0.071 53.862 54.000 -0.111 0.000 0.847 324 D CB -0.236 40.530 40.800 -0.056 0.000 0.933 324 D HN 0.394 nan 8.370 nan 0.000 0.513 325 S N -0.527 115.169 115.700 -0.007 0.000 2.632 325 S HA 0.515 4.985 4.470 0.000 0.000 0.267 325 S C 1.496 176.130 174.600 0.056 0.000 1.276 325 S CA -0.072 58.122 58.200 -0.010 0.000 0.998 325 S CB 1.723 64.868 63.200 -0.091 0.000 0.953 325 S HN 0.141 nan 8.310 nan 0.000 0.547 326 A N 1.264 124.110 122.820 0.044 0.000 2.070 326 A HA 0.082 4.402 4.320 0.000 0.000 0.220 326 A C 2.047 179.732 177.584 0.169 0.000 1.159 326 A CA 1.095 53.184 52.037 0.086 0.000 0.656 326 A CB -0.968 18.084 19.000 0.086 0.000 0.800 326 A HN 0.837 nan 8.150 nan 0.000 0.453 327 L N -2.314 119.014 121.223 0.176 0.000 2.217 327 L HA -0.058 4.282 4.340 0.000 0.000 0.211 327 L C 2.281 179.306 176.870 0.259 0.000 1.107 327 L CA 0.839 55.850 54.840 0.285 0.000 0.783 327 L CB -0.496 41.661 42.059 0.164 0.000 0.919 327 L HN 0.459 nan 8.230 nan 0.000 0.442 328 F N 1.288 121.263 119.950 0.041 0.000 2.154 328 F HA -0.330 4.197 4.527 0.000 0.000 0.301 328 F C 2.701 178.469 175.800 -0.053 0.000 1.087 328 F CA 2.002 60.014 58.000 0.020 0.000 1.274 328 F CB -0.274 38.723 39.000 -0.005 0.000 1.009 328 F HN 0.156 nan 8.300 nan 0.000 0.485 329 Q N -0.295 119.424 119.800 -0.135 0.000 2.217 329 Q HA -0.265 4.075 4.340 0.000 0.000 0.209 329 Q C 1.256 176.859 176.000 -0.662 0.000 0.988 329 Q CA 2.114 57.636 55.803 -0.469 0.000 0.878 329 Q CB -0.549 27.769 28.738 -0.701 0.000 0.909 329 Q HN 0.505 nan 8.270 nan 0.000 0.424 330 F N 1.018 120.911 119.950 -0.095 0.000 2.645 330 F HA 0.203 4.730 4.527 0.000 0.000 0.300 330 F C 0.849 176.578 175.800 -0.118 0.000 1.115 330 F CA -0.379 57.570 58.000 -0.085 0.000 1.355 330 F CB 0.271 39.250 39.000 -0.036 0.000 1.026 330 F HN 0.009 nan 8.300 nan 0.000 0.536 331 S N -0.761 114.842 115.700 -0.161 0.000 2.707 331 S HA 0.915 5.385 4.470 0.000 0.000 0.276 331 S C 0.212 174.700 174.600 -0.185 0.000 1.179 331 S CA -0.044 58.052 58.200 -0.174 0.000 0.992 331 S CB 1.855 64.836 63.200 -0.365 0.000 1.030 331 S HN 0.273 nan 8.310 nan 0.000 0.554 332 G N -0.831 107.908 108.800 -0.102 0.000 2.494 332 G HA2 0.474 4.434 3.960 0.000 0.000 0.308 332 G HA3 0.474 4.434 3.960 0.000 0.000 0.308 332 G C -1.484 173.404 174.900 -0.021 0.000 1.263 332 G CA -0.415 44.642 45.100 -0.073 0.000 0.840 332 G HN 0.964 nan 8.290 nan 0.000 0.479 333 V N 1.016 120.919 119.914 -0.019 0.000 2.546 333 V HA 0.529 4.649 4.120 0.000 0.000 0.284 333 V C 1.209 177.338 176.094 0.059 0.000 1.050 333 V CA -0.340 61.946 62.300 -0.023 0.000 0.981 333 V CB 1.180 32.947 31.823 -0.093 0.000 0.990 333 V HN 0.811 nan 8.190 nan 0.000 0.474 334 S N 6.071 121.849 115.700 0.129 0.000 2.559 334 S HA 0.140 4.610 4.470 0.000 0.000 0.282 334 S C -1.882 172.837 174.600 0.199 0.000 1.336 334 S CA -0.701 57.630 58.200 0.218 0.000 1.037 334 S CB 0.403 63.858 63.200 0.425 0.000 0.853 334 S HN 0.733 nan 8.310 nan 0.000 0.523 335 P HA 0.221 nan 4.420 nan 0.000 0.270 335 P C -2.633 174.745 177.300 0.131 0.000 1.223 335 P CA -1.355 61.803 63.100 0.097 0.000 0.785 335 P CB -0.735 30.972 31.700 0.011 0.000 0.923 336 P HA 0.097 nan 4.420 nan 0.000 0.271 336 P C -0.069 177.269 177.300 0.064 0.000 1.218 336 P CA -0.205 62.908 63.100 0.022 0.000 0.780 336 P CB 0.330 32.027 31.700 -0.004 0.000 0.901 337 F N 2.309 122.183 119.950 -0.126 0.000 2.612 337 F HA -0.047 4.480 4.527 0.000 0.000 0.389 337 F C 0.579 176.337 175.800 -0.069 0.000 1.055 337 F CA 0.384 58.329 58.000 -0.091 0.000 1.232 337 F CB 0.238 39.185 39.000 -0.089 0.000 1.044 337 F HN 0.222 nan 8.300 nan 0.000 0.560 338 D N 9.137 129.312 120.400 -0.374 0.000 2.517 338 D HA 0.216 4.856 4.640 0.000 0.000 0.263 338 D C -1.843 174.172 176.300 -0.475 0.000 1.233 338 D CA -1.968 51.789 54.000 -0.405 0.000 0.849 338 D CB 1.002 41.698 40.800 -0.174 0.000 1.261 338 D HN 0.175 nan 8.370 nan 0.000 0.516 339 P HA -0.150 nan 4.420 nan 0.000 0.219 339 P C 1.828 179.045 177.300 -0.139 0.000 1.146 339 P CA 0.329 63.156 63.100 -0.456 0.000 0.808 339 P CB 0.859 32.251 31.700 -0.514 0.000 0.779 340 L N -0.535 120.605 121.223 -0.138 0.000 2.027 340 L HA -0.116 4.224 4.340 0.000 0.000 0.206 340 L C 2.504 179.402 176.870 0.047 0.000 1.074 340 L CA 1.870 56.693 54.840 -0.028 0.000 0.745 340 L CB -0.932 41.105 42.059 -0.038 0.000 0.898 340 L HN -0.040 nan 8.230 nan 0.000 0.433 341 A N -0.049 122.797 122.820 0.043 0.000 1.940 341 A HA -0.206 4.114 4.320 0.000 0.000 0.219 341 A C 2.161 179.914 177.584 0.282 0.000 1.176 341 A CA 1.418 53.554 52.037 0.166 0.000 0.631 341 A CB -0.606 18.491 19.000 0.162 0.000 0.814 341 A HN 0.466 nan 8.150 nan 0.000 0.446 342 L N -1.098 120.231 121.223 0.176 0.000 2.005 342 L HA -0.197 4.143 4.340 0.000 0.000 0.207 342 L C 2.690 179.776 176.870 0.360 0.000 1.072 342 L CA 1.892 56.890 54.840 0.263 0.000 0.744 342 L CB -0.636 41.548 42.059 0.209 0.000 0.895 342 L HN 0.572 nan 8.230 nan 0.000 0.433 343 E N -0.346 120.020 120.200 0.277 0.000 2.118 343 E HA -0.259 4.091 4.350 0.000 0.000 0.195 343 E C 2.342 179.091 176.600 0.248 0.000 0.992 343 E CA 1.701 58.263 56.400 0.271 0.000 0.804 343 E CB -0.013 29.783 29.700 0.160 0.000 0.741 343 E HN 0.519 nan 8.360 nan 0.000 0.458 344 C N 0.042 119.469 119.300 0.212 0.000 2.429 344 C HA -0.134 4.326 4.460 0.000 0.000 0.277 344 C C 2.455 177.574 174.990 0.214 0.000 1.262 344 C CA 0.930 60.052 59.018 0.173 0.000 1.733 344 C CB -1.178 26.653 27.740 0.152 0.000 2.010 344 C HN 0.619 nan 8.230 nan 0.000 0.483 345 Y N 0.814 121.214 120.300 0.168 0.000 2.097 345 Y HA -0.252 4.298 4.550 0.000 0.000 0.282 345 Y C 2.747 178.729 175.900 0.136 0.000 1.152 345 Y CA 2.083 60.291 58.100 0.180 0.000 1.136 345 Y CB -0.693 37.832 38.460 0.108 0.000 0.975 345 Y HN 0.429 nan 8.280 nan 0.000 0.498 346 H N -0.205 119.152 119.070 0.477 0.000 2.489 346 H HA -0.141 4.415 4.556 0.000 0.000 0.293 346 H C 1.956 177.322 175.328 0.063 0.000 1.066 346 H CA 1.271 57.477 56.048 0.263 0.000 1.305 346 H CB -0.341 29.605 29.762 0.307 0.000 1.386 346 H HN 0.455 nan 8.280 nan 0.000 0.551 347 N N 1.028 119.819 118.700 0.152 0.000 2.132 347 N HA -0.068 4.672 4.740 0.000 0.000 0.187 347 N C 2.179 177.648 175.510 -0.069 0.000 1.038 347 N CA 0.421 53.495 53.050 0.040 0.000 0.846 347 N CB -0.198 38.311 38.487 0.037 0.000 1.012 347 N HN 0.231 nan 8.380 nan 0.000 0.429 348 L N 1.742 122.905 121.223 -0.099 0.000 2.081 348 L HA -0.214 4.126 4.340 0.000 0.000 0.212 348 L C 2.415 179.164 176.870 -0.201 0.000 1.080 348 L CA 1.572 56.281 54.840 -0.219 0.000 0.754 348 L CB -0.535 41.338 42.059 -0.309 0.000 0.893 348 L HN 0.374 nan 8.230 nan 0.000 0.433 349 K N -0.654 119.628 120.400 -0.196 0.000 2.286 349 K HA -0.220 4.100 4.320 0.000 0.000 0.203 349 K C 1.777 178.202 176.600 -0.292 0.000 1.045 349 K CA 1.425 57.570 56.287 -0.237 0.000 0.935 349 K CB -0.188 31.932 32.500 -0.634 0.000 0.737 349 K HN 0.284 nan 8.250 nan 0.000 0.460 350 M N 1.037 120.501 119.600 -0.226 0.000 2.510 350 M HA 0.065 4.545 4.480 0.000 0.000 0.256 350 M C 1.094 177.315 176.300 -0.133 0.000 1.132 350 M CA 0.760 55.963 55.300 -0.162 0.000 1.105 350 M CB 0.077 32.606 32.600 -0.118 0.000 1.375 350 M HN 0.183 nan 8.290 nan 0.000 0.477 351 R N -0.271 120.070 120.500 -0.266 0.000 2.335 351 R HA 0.237 4.577 4.340 0.000 0.000 0.223 351 R C -0.495 175.396 176.300 -0.681 0.000 0.940 351 R CA 0.227 56.035 56.100 -0.487 0.000 1.086 351 R CB -0.431 29.473 30.300 -0.660 0.000 1.073 351 R HN 0.158 nan 8.270 nan 0.000 0.504 352 F N 0.966 120.914 119.950 -0.003 0.000 2.579 352 F HA 0.442 4.969 4.527 0.000 0.000 0.324 352 F C -1.831 174.001 175.800 0.053 0.000 1.058 352 F CA -3.058 54.975 58.000 0.054 0.000 0.944 352 F CB 0.590 39.701 39.000 0.186 0.000 1.245 352 F HN -0.203 nan 8.300 nan 0.000 0.477 353 P HA 0.072 nan 4.420 nan 0.000 0.268 353 P C 0.825 178.194 177.300 0.115 0.000 1.208 353 P CA -0.169 63.022 63.100 0.151 0.000 0.777 353 P CB 0.626 32.417 31.700 0.152 0.000 0.875 354 V N 0.303 120.270 119.914 0.088 0.000 2.453 354 V HA -0.127 3.993 4.120 0.000 0.000 0.252 354 V C 1.040 177.083 176.094 -0.084 0.000 1.068 354 V CA 2.497 64.812 62.300 0.025 0.000 1.070 354 V CB -1.109 30.762 31.823 0.080 0.000 0.664 354 V HN 0.858 nan 8.190 nan 0.000 0.461 355 A N -1.329 121.457 122.820 -0.056 0.000 2.586 355 A HA 0.723 5.043 4.320 0.000 0.000 0.290 355 A C -1.098 176.272 177.584 -0.357 0.000 1.086 355 A CA 0.160 52.040 52.037 -0.262 0.000 0.665 355 A CB 1.800 20.569 19.000 -0.385 0.000 1.279 355 A HN 0.776 nan 8.150 nan 0.000 0.423 356 V N -1.285 118.371 119.914 -0.431 0.000 3.078 356 V HA 0.898 5.018 4.120 0.000 0.000 0.311 356 V C 0.231 176.079 176.094 -0.410 0.000 1.138 356 V CA -0.118 61.984 62.300 -0.330 0.000 1.007 356 V CB 1.217 33.028 31.823 -0.020 0.000 1.045 356 V HN 2.083 nan 8.190 nan 0.000 0.432 357 S N 1.457 117.023 115.700 -0.223 0.000 2.576 357 S HA 0.133 4.603 4.470 0.000 0.000 0.272 357 S C 1.407 175.949 174.600 -0.096 0.000 1.352 357 S CA 0.387 58.515 58.200 -0.119 0.000 1.021 357 S CB 1.000 64.213 63.200 0.020 0.000 0.887 357 S HN 2.255 nan 8.310 nan 0.000 0.542 358 S N 1.783 117.410 115.700 -0.122 0.000 2.515 358 S HA -0.078 4.392 4.470 0.000 0.000 0.231 358 S C 1.337 175.937 174.600 0.000 0.000 0.987 358 S CA 0.197 58.319 58.200 -0.131 0.000 0.936 358 S CB -0.560 62.443 63.200 -0.329 0.000 0.766 358 S HN 0.852 nan 8.310 nan 0.000 0.528 359 R N 1.944 122.440 120.500 -0.006 0.000 2.340 359 R HA 0.158 4.498 4.340 0.000 0.000 0.215 359 R C 0.244 176.546 176.300 0.003 0.000 1.017 359 R CA 0.684 56.793 56.100 0.014 0.000 1.111 359 R CB -0.875 29.427 30.300 0.004 0.000 1.049 359 R HN 0.851 nan 8.270 nan 0.000 0.490 360 E N -0.218 119.976 120.200 -0.010 0.000 3.887 360 E HA 0.020 4.370 4.350 0.000 0.000 0.210 360 E C -1.294 175.262 176.600 -0.073 0.000 1.087 360 E CA -0.574 55.807 56.400 -0.031 0.000 1.464 360 E CB -0.514 29.180 29.700 -0.011 0.000 1.200 360 E HN 0.369 nan 8.360 nan 0.000 0.387 361 N N 0.000 118.620 118.700 -0.133 0.000 1.763 361 N HA 0.000 4.740 4.740 0.000 0.000 0.220 361 N CA 0.000 52.822 53.050 -0.381 0.000 0.885 361 N CB 0.000 38.206 38.487 -0.469 0.000 1.341 361 N HN 0.000 nan 8.380 nan 0.000 0.667