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 2dq0_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLDIKLIREN PELVKNDLIK RGELEKVKWV DEILKLDTEW RTKLKEINRL DATA SEQUENCE RHERNKIAVE IGKRRKKGEP VDELLAKSRE IVKRIGELEN EVEELKKKID DATA SEQUENCE YYLWRLPNIT HPSVPVGKDE NDNVPIRFWG KARVWKGHLE RFLEQSQGKM DATA SEQUENCE EYEILEWKPK LHVDLLEILG GADFARAAKV SGSRFYYLLN EIVILDLALI DATA SEQUENCE RFALDRLIEK GFTPVIPPYM VRRFVEEGST SFEDFEDVIY KVEDEDLYLI DATA SEQUENCE PTAEHPLAGM HANEILDGKD LPLLYVGVSP CFRKEAGTAG KDTKGIFRVH DATA SEQUENCE QFHKVEQFVY SRPEESWEWH EKIIRNAEEL FQELEIPYRV VNICTGDLGY DATA SEQUENCE VAAKKYDIEA WMPGQGKFRE VVSASNCTDW QARRLNIRFR DRTDEKPRYV DATA SEQUENCE HTLNSTAIAT SRAIVAILEN HQEEDGTVRI PKVLWKYTGF KEIVPVE 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.931 176.300 -0.615 0.000 1.140 1 M CA 0.000 54.605 55.300 -1.158 0.000 0.988 1 M CB 0.000 31.789 32.600 -1.352 0.000 1.302 2 L N 2.939 124.004 121.223 -0.263 0.000 2.375 2 L HA 0.429 4.847 4.340 0.131 0.000 0.271 2 L C 0.031 176.825 176.870 -0.126 0.000 1.107 2 L CA 0.256 55.034 54.840 -0.104 0.000 0.806 2 L CB 0.953 43.023 42.059 0.019 0.000 1.146 2 L HN 0.687 nan 8.230 nan 0.000 0.447 3 D N 2.120 122.471 120.400 -0.081 0.000 2.371 3 D HA -0.044 4.674 4.640 0.131 0.000 0.256 3 D C 1.259 177.553 176.300 -0.011 0.000 1.193 3 D CA -0.121 53.849 54.000 -0.049 0.000 0.881 3 D CB 0.722 41.521 40.800 -0.001 0.000 1.143 3 D HN 0.353 nan 8.370 nan 0.000 0.473 4 I N 4.458 125.021 120.570 -0.012 0.000 2.264 4 I HA -0.260 3.988 4.170 0.131 0.000 0.248 4 I C 1.705 177.844 176.117 0.036 0.000 1.111 4 I CA 1.295 62.597 61.300 0.004 0.000 1.382 4 I CB -0.229 37.755 38.000 -0.025 0.000 1.060 4 I HN 0.423 nan 8.210 nan 0.000 0.418 5 K N 0.283 120.713 120.400 0.050 0.000 2.044 5 K HA -0.197 4.202 4.320 0.131 0.000 0.210 5 K C 2.076 178.708 176.600 0.054 0.000 1.049 5 K CA 0.991 57.316 56.287 0.063 0.000 0.927 5 K CB -1.125 31.418 32.500 0.071 0.000 0.713 5 K HN 0.353 nan 8.250 nan 0.000 0.443 6 L N 2.020 123.271 121.223 0.047 0.000 2.083 6 L HA -0.156 4.263 4.340 0.131 0.000 0.209 6 L C 2.152 179.046 176.870 0.040 0.000 1.083 6 L CA 1.645 56.511 54.840 0.043 0.000 0.752 6 L CB -0.539 41.545 42.059 0.042 0.000 0.899 6 L HN 0.136 nan 8.230 nan 0.000 0.433 7 I N -2.753 117.842 120.570 0.041 0.000 2.761 7 I HA -0.107 4.141 4.170 0.131 0.000 0.261 7 I C 2.493 178.636 176.117 0.044 0.000 1.198 7 I CA 0.964 62.290 61.300 0.042 0.000 1.482 7 I CB -0.612 37.415 38.000 0.046 0.000 1.100 7 I HN 0.030 nan 8.210 nan 0.000 0.445 8 R N 0.977 121.506 120.500 0.050 0.000 2.075 8 R HA 0.052 4.471 4.340 0.131 0.000 0.226 8 R C 1.729 178.057 176.300 0.047 0.000 1.114 8 R CA 1.336 57.469 56.100 0.055 0.000 0.972 8 R CB -0.201 30.142 30.300 0.071 0.000 0.869 8 R HN 0.499 nan 8.270 nan 0.000 0.437 9 E N -0.191 120.035 120.200 0.044 0.000 2.489 9 E HA 0.027 4.456 4.350 0.131 0.000 0.193 9 E C -0.120 176.498 176.600 0.030 0.000 1.057 9 E CA 0.153 56.575 56.400 0.038 0.000 0.866 9 E CB 0.226 29.950 29.700 0.040 0.000 0.916 9 E HN 0.235 nan 8.360 nan 0.000 0.500 10 N N -0.234 118.484 118.700 0.029 0.000 2.861 10 N HA 0.012 4.831 4.740 0.131 0.000 0.203 10 N C -2.345 173.178 175.510 0.022 0.000 1.339 10 N CA -0.479 52.584 53.050 0.022 0.000 1.208 10 N CB 0.659 39.156 38.487 0.017 0.000 1.579 10 N HN -0.110 nan 8.380 nan 0.000 0.583 11 P HA -0.189 nan 4.420 nan 0.000 0.217 11 P C 0.787 178.098 177.300 0.019 0.000 1.148 11 P CA 1.243 64.358 63.100 0.026 0.000 0.828 11 P CB 0.374 32.090 31.700 0.028 0.000 0.783 12 E N -0.093 120.114 120.200 0.013 0.000 2.106 12 E HA -0.106 4.322 4.350 0.131 0.000 0.192 12 E C 2.045 178.645 176.600 0.001 0.000 0.984 12 E CA 0.455 56.859 56.400 0.006 0.000 0.806 12 E CB -0.877 28.825 29.700 0.004 0.000 0.750 12 E HN 0.216 nan 8.360 nan 0.000 0.458 13 L N 1.191 122.414 121.223 0.002 0.000 2.046 13 L HA -0.104 4.314 4.340 0.131 0.000 0.208 13 L C 2.388 179.255 176.870 -0.005 0.000 1.077 13 L CA 1.543 56.380 54.840 -0.005 0.000 0.747 13 L CB -0.873 41.184 42.059 -0.003 0.000 0.896 13 L HN 0.029 nan 8.230 nan 0.000 0.432 14 V N -0.112 119.805 119.914 0.006 0.000 2.548 14 V HA -0.222 3.977 4.120 0.131 0.000 0.249 14 V C 2.609 178.704 176.094 0.003 0.000 1.055 14 V CA 1.534 63.839 62.300 0.009 0.000 1.065 14 V CB -0.273 31.567 31.823 0.029 0.000 0.681 14 V HN 0.488 nan 8.190 nan 0.000 0.462 15 K N 0.277 120.680 120.400 0.005 0.000 2.057 15 K HA -0.098 4.301 4.320 0.131 0.000 0.206 15 K C 1.994 178.585 176.600 -0.015 0.000 1.050 15 K CA 1.649 57.935 56.287 -0.002 0.000 0.935 15 K CB -0.333 32.168 32.500 0.002 0.000 0.715 15 K HN 0.443 nan 8.250 nan 0.000 0.439 16 N N 1.352 120.043 118.700 -0.015 0.000 2.244 16 N HA -0.152 4.667 4.740 0.131 0.000 0.183 16 N C 1.331 176.823 175.510 -0.030 0.000 1.016 16 N CA 1.290 54.327 53.050 -0.021 0.000 0.866 16 N CB -0.242 38.233 38.487 -0.020 0.000 0.980 16 N HN 0.213 nan 8.380 nan 0.000 0.430 17 D N 0.037 120.417 120.400 -0.032 0.000 2.123 17 D HA -0.022 4.696 4.640 0.131 0.000 0.200 17 D C 1.782 178.048 176.300 -0.057 0.000 0.976 17 D CA 0.285 54.258 54.000 -0.045 0.000 0.831 17 D CB 0.031 40.804 40.800 -0.045 0.000 0.974 17 D HN -0.062 nan 8.370 nan 0.000 0.469 18 L N 0.494 121.684 121.223 -0.054 0.000 2.079 18 L HA -0.111 4.308 4.340 0.131 0.000 0.210 18 L C 2.091 178.925 176.870 -0.060 0.000 1.081 18 L CA 1.320 56.119 54.840 -0.069 0.000 0.752 18 L CB -0.495 41.529 42.059 -0.057 0.000 0.896 18 L HN 0.251 nan 8.230 nan 0.000 0.433 19 I N -1.367 119.176 120.570 -0.046 0.000 2.406 19 I HA -0.249 3.999 4.170 0.131 0.000 0.249 19 I C 2.169 178.264 176.117 -0.036 0.000 1.122 19 I CA 0.789 62.066 61.300 -0.038 0.000 1.431 19 I CB -0.222 37.760 38.000 -0.030 0.000 1.087 19 I HN 0.178 nan 8.210 nan 0.000 0.424 20 K N 0.528 120.905 120.400 -0.039 0.000 2.283 20 K HA -0.084 4.314 4.320 0.131 0.000 0.202 20 K C 2.049 178.625 176.600 -0.040 0.000 1.048 20 K CA 0.899 57.165 56.287 -0.036 0.000 0.948 20 K CB -0.019 32.458 32.500 -0.038 0.000 0.742 20 K HN 0.269 nan 8.250 nan 0.000 0.458 21 R N -0.707 119.762 120.500 -0.052 0.000 2.254 21 R HA 0.020 4.439 4.340 0.131 0.000 0.195 21 R C 0.849 177.128 176.300 -0.035 0.000 0.957 21 R CA 0.626 56.693 56.100 -0.056 0.000 1.024 21 R CB 0.556 30.799 30.300 -0.095 0.000 0.952 21 R HN 0.341 nan 8.270 nan 0.000 0.484 22 G N 1.402 110.182 108.800 -0.033 0.000 2.132 22 G HA2 -0.196 3.843 3.960 0.131 0.000 0.228 22 G HA3 -0.196 3.843 3.960 0.131 0.000 0.228 22 G C -0.154 174.732 174.900 -0.023 0.000 1.000 22 G CA -0.129 44.958 45.100 -0.022 0.000 0.693 22 G HN 0.244 nan 8.290 nan 0.000 0.515 23 E N 0.225 120.400 120.200 -0.042 0.000 2.462 23 E HA 0.387 4.816 4.350 0.131 0.000 0.255 23 E C 1.718 178.262 176.600 -0.092 0.000 1.311 23 E CA -0.525 55.841 56.400 -0.056 0.000 1.629 23 E CB 0.256 29.914 29.700 -0.069 0.000 1.510 23 E HN 0.377 nan 8.360 nan 0.000 0.438 24 L N 0.467 121.646 121.223 -0.073 0.000 2.131 24 L HA -0.156 4.262 4.340 0.131 0.000 0.210 24 L C 1.895 178.696 176.870 -0.115 0.000 1.092 24 L CA 1.478 56.271 54.840 -0.078 0.000 0.759 24 L CB -0.279 41.750 42.059 -0.050 0.000 0.903 24 L HN 0.209 nan 8.230 nan 0.000 0.435 25 E N -0.335 119.786 120.200 -0.131 0.000 2.515 25 E HA -0.164 4.264 4.350 0.131 0.000 0.201 25 E C 1.327 177.711 176.600 -0.360 0.000 1.071 25 E CA 0.494 56.791 56.400 -0.171 0.000 0.880 25 E CB -0.023 29.604 29.700 -0.121 0.000 0.828 25 E HN 0.464 nan 8.360 nan 0.000 0.540 26 K N 0.011 120.161 120.400 -0.416 0.000 2.402 26 K HA 0.085 4.483 4.320 0.131 0.000 0.204 26 K C 1.593 178.000 176.600 -0.322 0.000 1.056 26 K CA -0.084 55.771 56.287 -0.719 0.000 1.069 26 K CB 0.902 32.968 32.500 -0.723 0.000 0.888 26 K HN -0.083 nan 8.250 nan 0.000 0.546 27 V N 2.814 122.626 119.914 -0.170 0.000 2.358 27 V HA -0.258 3.940 4.120 0.131 0.000 0.246 27 V C 1.931 178.022 176.094 -0.005 0.000 1.047 27 V CA 1.956 64.222 62.300 -0.057 0.000 1.035 27 V CB -0.204 31.593 31.823 -0.044 0.000 0.658 27 V HN 0.340 nan 8.190 nan 0.000 0.452 28 K N -1.519 118.868 120.400 -0.022 0.000 2.520 28 K HA -0.212 4.187 4.320 0.131 0.000 0.197 28 K C 1.686 178.379 176.600 0.156 0.000 1.043 28 K CA 1.677 57.993 56.287 0.050 0.000 0.944 28 K CB -0.423 32.106 32.500 0.048 0.000 0.770 28 K HN 0.536 nan 8.250 nan 0.000 0.480 29 W N 1.147 122.383 121.300 -0.107 0.000 2.523 29 W HA 0.060 4.803 4.660 0.138 0.000 0.278 29 W C 1.939 178.336 176.519 -0.203 0.000 1.236 29 W CA -0.379 56.816 57.345 -0.249 0.000 1.306 29 W CB -0.645 28.700 29.460 -0.193 0.000 1.101 29 W HN -0.128 nan 8.180 nan 0.000 0.577 30 V N 0.615 120.610 119.914 0.135 0.000 2.332 30 V HA -0.301 3.897 4.120 0.131 0.000 0.248 30 V C 1.963 178.074 176.094 0.028 0.000 1.055 30 V CA 2.271 64.613 62.300 0.070 0.000 1.038 30 V CB -0.780 31.079 31.823 0.061 0.000 0.651 30 V HN 0.039 nan 8.190 nan 0.000 0.450 31 D N -0.552 119.864 120.400 0.026 0.000 2.149 31 D HA -0.134 4.585 4.640 0.131 0.000 0.201 31 D C 2.198 178.494 176.300 -0.008 0.000 0.972 31 D CA 1.177 55.186 54.000 0.016 0.000 0.835 31 D CB -0.031 40.783 40.800 0.023 0.000 0.966 31 D HN 0.473 nan 8.370 nan 0.000 0.476 32 E N 1.667 121.837 120.200 -0.050 0.000 2.051 32 E HA -0.144 4.284 4.350 0.131 0.000 0.192 32 E C 2.296 178.831 176.600 -0.109 0.000 0.991 32 E CA 0.752 57.084 56.400 -0.114 0.000 0.799 32 E CB -0.477 29.055 29.700 -0.281 0.000 0.748 32 E HN 0.486 nan 8.360 nan 0.000 0.449 33 I N -1.743 118.743 120.570 -0.140 0.000 2.394 33 I HA -0.170 4.079 4.170 0.131 0.000 0.251 33 I C 2.053 178.177 176.117 0.012 0.000 1.136 33 I CA 1.029 62.302 61.300 -0.044 0.000 1.425 33 I CB -0.324 37.663 38.000 -0.020 0.000 1.079 33 I HN 0.064 nan 8.210 nan 0.000 0.425 34 L N 1.795 123.027 121.223 0.016 0.000 2.027 34 L HA -0.188 4.231 4.340 0.131 0.000 0.206 34 L C 2.828 179.732 176.870 0.056 0.000 1.074 34 L CA 2.166 57.032 54.840 0.043 0.000 0.745 34 L CB -0.572 41.510 42.059 0.037 0.000 0.898 34 L HN 0.358 nan 8.230 nan 0.000 0.433 35 K N 0.367 120.792 120.400 0.042 0.000 2.211 35 K HA -0.128 4.271 4.320 0.131 0.000 0.203 35 K C 1.874 178.516 176.600 0.071 0.000 1.050 35 K CA 1.318 57.635 56.287 0.051 0.000 0.945 35 K CB -0.197 32.325 32.500 0.037 0.000 0.732 35 K HN 0.229 nan 8.250 nan 0.000 0.451 36 L N 0.720 121.985 121.223 0.070 0.000 2.095 36 L HA -0.091 4.327 4.340 0.131 0.000 0.204 36 L C 2.181 179.141 176.870 0.150 0.000 1.080 36 L CA 1.544 56.439 54.840 0.092 0.000 0.759 36 L CB -0.519 41.583 42.059 0.072 0.000 0.914 36 L HN 0.334 nan 8.230 nan 0.000 0.439 37 D N -0.530 119.956 120.400 0.142 0.000 2.123 37 D HA -0.189 4.530 4.640 0.131 0.000 0.196 37 D C 2.003 178.495 176.300 0.319 0.000 0.992 37 D CA 1.579 55.730 54.000 0.251 0.000 0.833 37 D CB 0.218 41.124 40.800 0.177 0.000 0.954 37 D HN 0.055 nan 8.370 nan 0.000 0.455 38 T N -0.435 114.230 114.554 0.185 0.000 2.708 38 T HA -0.169 4.260 4.350 0.131 0.000 0.266 38 T C 1.705 176.479 174.700 0.124 0.000 1.037 38 T CA 1.454 63.634 62.100 0.133 0.000 1.146 38 T CB -0.340 68.579 68.868 0.084 0.000 0.865 38 T HN 0.306 nan 8.240 nan 0.000 0.435 39 E N -0.539 119.740 120.200 0.132 0.000 2.085 39 E HA -0.193 4.235 4.350 0.131 0.000 0.194 39 E C 1.949 178.639 176.600 0.150 0.000 0.994 39 E CA 1.316 57.784 56.400 0.113 0.000 0.801 39 E CB -0.222 29.541 29.700 0.105 0.000 0.743 39 E HN 0.639 nan 8.360 nan 0.000 0.453 40 W N 2.485 123.796 121.300 0.019 0.000 2.317 40 W HA -0.259 4.410 4.660 0.016 0.000 0.318 40 W C 2.218 178.747 176.519 0.017 0.000 1.227 40 W CA 2.817 60.174 57.345 0.019 0.000 1.269 40 W CB -0.387 29.088 29.460 0.026 0.000 1.155 40 W HN 0.030 nan 8.180 nan 0.000 0.484 41 R N -1.069 119.339 120.500 -0.153 0.000 2.148 41 R HA -0.036 4.382 4.340 0.131 0.000 0.227 41 R C 1.911 178.083 176.300 -0.214 0.000 1.103 41 R CA 1.750 57.617 56.100 -0.387 0.000 0.983 41 R CB -1.333 28.838 30.300 -0.216 0.000 0.874 41 R HN 0.094 nan 8.270 nan 0.000 0.451 42 T N 1.594 116.093 114.554 -0.091 0.000 2.737 42 T HA -0.049 4.380 4.350 0.131 0.000 0.265 42 T C 1.605 176.261 174.700 -0.073 0.000 1.038 42 T CA 1.365 63.428 62.100 -0.061 0.000 1.144 42 T CB -0.028 68.831 68.868 -0.014 0.000 0.866 42 T HN 0.313 nan 8.240 nan 0.000 0.434 43 K N 0.523 120.885 120.400 -0.064 0.000 2.097 43 K HA -0.025 4.374 4.320 0.131 0.000 0.206 43 K C 2.159 178.703 176.600 -0.094 0.000 1.049 43 K CA 0.801 57.057 56.287 -0.053 0.000 0.933 43 K CB -0.318 32.175 32.500 -0.011 0.000 0.717 43 K HN 0.130 nan 8.250 nan 0.000 0.442 44 L N 1.722 122.834 121.223 -0.184 0.000 2.046 44 L HA -0.153 4.266 4.340 0.131 0.000 0.208 44 L C 2.033 178.815 176.870 -0.147 0.000 1.077 44 L CA 1.883 56.598 54.840 -0.209 0.000 0.747 44 L CB -0.418 41.404 42.059 -0.395 0.000 0.896 44 L HN -0.107 nan 8.230 nan 0.000 0.432 45 K N -0.207 120.108 120.400 -0.142 0.000 2.148 45 K HA -0.151 4.248 4.320 0.131 0.000 0.204 45 K C 2.120 178.680 176.600 -0.067 0.000 1.050 45 K CA 1.138 57.365 56.287 -0.100 0.000 0.942 45 K CB -0.270 32.175 32.500 -0.091 0.000 0.724 45 K HN 0.323 nan 8.250 nan 0.000 0.446 46 E N 0.456 120.620 120.200 -0.060 0.000 2.051 46 E HA -0.150 4.278 4.350 0.131 0.000 0.192 46 E C 2.006 178.589 176.600 -0.028 0.000 0.991 46 E CA 1.258 57.636 56.400 -0.036 0.000 0.799 46 E CB -0.168 29.515 29.700 -0.029 0.000 0.748 46 E HN 0.362 nan 8.360 nan 0.000 0.449 47 I N 1.538 122.087 120.570 -0.036 0.000 2.163 47 I HA -0.324 3.924 4.170 0.131 0.000 0.243 47 I C 2.056 178.164 176.117 -0.014 0.000 1.085 47 I CA 1.049 62.335 61.300 -0.024 0.000 1.347 47 I CB -0.380 37.601 38.000 -0.032 0.000 1.044 47 I HN 0.064 nan 8.210 nan 0.000 0.408 48 N N 0.525 119.210 118.700 -0.025 0.000 2.120 48 N HA -0.169 4.650 4.740 0.131 0.000 0.188 48 N C 1.924 177.446 175.510 0.020 0.000 1.024 48 N CA 0.915 53.961 53.050 -0.006 0.000 0.852 48 N CB -0.423 38.048 38.487 -0.026 0.000 1.003 48 N HN 0.226 nan 8.380 nan 0.000 0.424 49 R N 1.093 121.593 120.500 -0.001 0.000 2.091 49 R HA -0.027 4.391 4.340 0.131 0.000 0.238 49 R C 2.162 178.493 176.300 0.052 0.000 1.136 49 R CA 0.844 56.949 56.100 0.009 0.000 0.959 49 R CB -0.688 29.604 30.300 -0.014 0.000 0.856 49 R HN 0.294 nan 8.270 nan 0.000 0.437 50 L N -0.207 121.034 121.223 0.030 0.000 2.093 50 L HA -0.119 4.300 4.340 0.131 0.000 0.208 50 L C 2.701 179.593 176.870 0.037 0.000 1.085 50 L CA 1.150 56.008 54.840 0.030 0.000 0.755 50 L CB -0.328 41.739 42.059 0.012 0.000 0.904 50 L HN 0.150 nan 8.230 nan 0.000 0.435 51 R N -0.986 119.536 120.500 0.038 0.000 2.091 51 R HA -0.231 4.188 4.340 0.131 0.000 0.238 51 R C 2.267 178.592 176.300 0.041 0.000 1.136 51 R CA 1.691 57.809 56.100 0.030 0.000 0.959 51 R CB -0.533 29.782 30.300 0.026 0.000 0.856 51 R HN 0.381 nan 8.270 nan 0.000 0.437 52 H N 0.535 119.596 119.070 -0.014 0.000 2.353 52 H HA -0.107 4.525 4.556 0.128 0.000 0.300 52 H C 1.942 177.263 175.328 -0.011 0.000 1.090 52 H CA 1.755 57.796 56.048 -0.013 0.000 1.327 52 H CB 0.177 29.930 29.762 -0.014 0.000 1.383 52 H HN 0.076 nan 8.280 nan 0.000 0.508 53 E N 0.211 120.466 120.200 0.092 0.000 2.106 53 E HA -0.166 4.262 4.350 0.131 0.000 0.192 53 E C 2.413 178.998 176.600 -0.026 0.000 0.984 53 E CA 1.120 57.543 56.400 0.038 0.000 0.806 53 E CB -0.119 29.612 29.700 0.051 0.000 0.750 53 E HN 0.470 nan 8.360 nan 0.000 0.458 54 R N 0.434 120.920 120.500 -0.023 0.000 2.103 54 R HA -0.227 4.191 4.340 0.131 0.000 0.242 54 R C 2.081 178.345 176.300 -0.061 0.000 1.142 54 R CA 1.934 58.014 56.100 -0.032 0.000 0.960 54 R CB -0.411 29.876 30.300 -0.021 0.000 0.858 54 R HN 0.118 nan 8.270 nan 0.000 0.439 55 N N 0.469 119.106 118.700 -0.106 0.000 2.106 55 N HA -0.150 4.668 4.740 0.131 0.000 0.188 55 N C 1.257 176.684 175.510 -0.137 0.000 1.029 55 N CA 1.841 54.808 53.050 -0.138 0.000 0.848 55 N CB -0.002 38.355 38.487 -0.217 0.000 1.007 55 N HN 0.306 nan 8.380 nan 0.000 0.423 56 K N 0.137 120.437 120.400 -0.168 0.000 2.002 56 K HA -0.024 4.375 4.320 0.131 0.000 0.209 56 K C 2.115 178.681 176.600 -0.057 0.000 1.048 56 K CA 1.337 57.560 56.287 -0.108 0.000 0.930 56 K CB -0.235 32.220 32.500 -0.075 0.000 0.714 56 K HN 0.231 nan 8.250 nan 0.000 0.438 57 I N 1.037 121.582 120.570 -0.043 0.000 2.423 57 I HA -0.300 3.948 4.170 0.131 0.000 0.254 57 I C 2.404 178.504 176.117 -0.028 0.000 1.151 57 I CA 0.888 62.172 61.300 -0.026 0.000 1.421 57 I CB -0.357 37.632 38.000 -0.018 0.000 1.079 57 I HN 0.212 nan 8.210 nan 0.000 0.431 58 A N 0.846 123.643 122.820 -0.038 0.000 1.840 58 A HA -0.155 4.244 4.320 0.131 0.000 0.214 58 A C 2.400 179.966 177.584 -0.031 0.000 1.198 58 A CA 1.797 53.814 52.037 -0.033 0.000 0.608 58 A CB -1.105 17.872 19.000 -0.039 0.000 0.839 58 A HN 0.316 nan 8.150 nan 0.000 0.443 59 V N -2.366 117.525 119.914 -0.039 0.000 2.688 59 V HA -0.189 4.009 4.120 0.131 0.000 0.256 59 V C 1.944 178.024 176.094 -0.024 0.000 1.084 59 V CA 2.496 64.777 62.300 -0.032 0.000 1.103 59 V CB -0.776 31.025 31.823 -0.038 0.000 0.688 59 V HN 0.424 nan 8.190 nan 0.000 0.480 60 E N 0.508 120.694 120.200 -0.023 0.000 2.112 60 E HA 0.041 4.469 4.350 0.131 0.000 0.190 60 E C 2.111 178.704 176.600 -0.013 0.000 0.979 60 E CA 1.448 57.838 56.400 -0.016 0.000 0.814 60 E CB -0.145 29.546 29.700 -0.014 0.000 0.762 60 E HN 0.721 nan 8.360 nan 0.000 0.460 61 I N 0.151 120.712 120.570 -0.014 0.000 2.202 61 I HA -0.181 4.068 4.170 0.131 0.000 0.242 61 I C 2.353 178.464 176.117 -0.011 0.000 1.091 61 I CA 1.276 62.569 61.300 -0.011 0.000 1.368 61 I CB -0.403 37.590 38.000 -0.012 0.000 1.058 61 I HN 0.117 nan 8.210 nan 0.000 0.410 62 G N 0.598 109.390 108.800 -0.013 0.000 2.408 62 G HA2 -0.297 3.742 3.960 0.131 0.000 0.217 62 G HA3 -0.297 3.742 3.960 0.131 0.000 0.217 62 G C 1.626 176.520 174.900 -0.010 0.000 1.150 62 G CA 0.692 45.785 45.100 -0.011 0.000 0.776 62 G HN 0.191 nan 8.290 nan 0.000 0.542 63 K N 0.796 121.190 120.400 -0.011 0.000 2.280 63 K HA 0.012 4.410 4.320 0.131 0.000 0.202 63 K C 2.343 178.939 176.600 -0.007 0.000 1.047 63 K CA 0.818 57.100 56.287 -0.009 0.000 0.942 63 K CB -0.167 32.328 32.500 -0.009 0.000 0.739 63 K HN 0.280 nan 8.250 nan 0.000 0.457 64 R N -0.758 119.738 120.500 -0.007 0.000 2.223 64 R HA 0.130 4.548 4.340 0.131 0.000 0.198 64 R C 1.982 178.279 176.300 -0.006 0.000 0.984 64 R CA 0.060 56.156 56.100 -0.006 0.000 1.018 64 R CB -0.091 30.206 30.300 -0.006 0.000 0.945 64 R HN 0.043 nan 8.270 nan 0.000 0.479 65 R N 1.587 122.084 120.500 -0.006 0.000 2.193 65 R HA -0.088 4.331 4.340 0.131 0.000 0.229 65 R C 0.908 177.205 176.300 -0.005 0.000 1.110 65 R CA 1.256 57.353 56.100 -0.006 0.000 0.988 65 R CB 0.215 30.511 30.300 -0.007 0.000 0.871 65 R HN 0.016 nan 8.270 nan 0.000 0.458 66 K N 0.079 120.475 120.400 -0.005 0.000 2.352 66 K HA 0.072 4.470 4.320 0.131 0.000 0.194 66 K C 1.103 177.701 176.600 -0.004 0.000 1.038 66 K CA 0.192 56.476 56.287 -0.005 0.000 1.023 66 K CB 0.612 33.109 32.500 -0.005 0.000 0.840 66 K HN 0.125 nan 8.250 nan 0.000 0.519 67 K N -0.526 119.872 120.400 -0.004 0.000 2.264 67 K HA 0.267 4.666 4.320 0.131 0.000 0.272 67 K C 1.539 178.137 176.600 -0.003 0.000 1.003 67 K CA 0.149 56.434 56.287 -0.003 0.000 1.266 67 K CB 0.468 32.966 32.500 -0.003 0.000 1.820 67 K HN -0.078 nan 8.250 nan 0.000 0.818 68 G N 0.070 108.868 108.800 -0.003 0.000 2.422 68 G HA2 -0.232 3.806 3.960 0.131 0.000 0.218 68 G HA3 -0.232 3.806 3.960 0.131 0.000 0.218 68 G C -0.115 174.783 174.900 -0.003 0.000 1.146 68 G CA 1.194 46.292 45.100 -0.003 0.000 0.769 68 G HN 0.842 nan 8.290 nan 0.000 0.547 69 E N -0.547 119.651 120.200 -0.004 0.000 2.260 69 E HA -0.138 4.291 4.350 0.131 0.000 0.204 69 E C -1.907 174.691 176.600 -0.004 0.000 1.319 69 E CA 0.136 56.533 56.400 -0.004 0.000 0.679 69 E CB -0.646 29.052 29.700 -0.004 0.000 1.158 69 E HN 0.389 nan 8.360 nan 0.000 0.376 70 P HA 0.018 nan 4.420 nan 0.000 0.253 70 P C 1.409 178.707 177.300 -0.003 0.000 1.459 70 P CA 0.612 63.710 63.100 -0.003 0.000 0.908 70 P CB 0.160 31.859 31.700 -0.003 0.000 1.470 71 V N -2.123 117.789 119.914 -0.004 0.000 2.295 71 V HA -0.471 3.727 4.120 0.131 0.000 0.261 71 V C 1.751 177.843 176.094 -0.004 0.000 1.097 71 V CA 2.610 64.907 62.300 -0.005 0.000 1.100 71 V CB -1.879 29.941 31.823 -0.006 0.000 0.737 71 V HN 0.120 nan 8.190 nan 0.000 0.458 72 D N 0.076 120.473 120.400 -0.004 0.000 5.512 72 D HA -0.342 4.377 4.640 0.131 0.000 0.218 72 D C 1.991 178.289 176.300 -0.003 0.000 1.637 72 D CA 2.645 56.643 54.000 -0.003 0.000 0.824 72 D CB -0.439 40.359 40.800 -0.003 0.000 0.855 72 D HN 0.886 nan 8.370 nan 0.000 0.741 73 E N -0.461 119.737 120.200 -0.003 0.000 2.015 73 E HA -0.112 4.316 4.350 0.131 0.000 0.191 73 E C 2.547 179.145 176.600 -0.003 0.000 0.991 73 E CA 0.506 56.904 56.400 -0.003 0.000 0.802 73 E CB -0.189 29.510 29.700 -0.002 0.000 0.759 73 E HN 0.266 nan 8.360 nan 0.000 0.447 74 L N 0.796 122.017 121.223 -0.004 0.000 2.089 74 L HA -0.264 4.154 4.340 0.131 0.000 0.213 74 L C 2.594 179.461 176.870 -0.006 0.000 1.079 74 L CA 1.024 55.861 54.840 -0.005 0.000 0.758 74 L CB -0.417 41.638 42.059 -0.006 0.000 0.891 74 L HN 0.291 nan 8.230 nan 0.000 0.433 75 L N -0.814 120.405 121.223 -0.005 0.000 2.131 75 L HA -0.183 4.235 4.340 0.131 0.000 0.210 75 L C 2.714 179.581 176.870 -0.005 0.000 1.092 75 L CA 1.040 55.876 54.840 -0.006 0.000 0.759 75 L CB -0.556 41.500 42.059 -0.005 0.000 0.903 75 L HN 0.255 nan 8.230 nan 0.000 0.435 76 A N -0.545 122.272 122.820 -0.004 0.000 1.975 76 A HA -0.148 4.251 4.320 0.131 0.000 0.215 76 A C 2.359 179.941 177.584 -0.002 0.000 1.170 76 A CA 1.034 53.070 52.037 -0.003 0.000 0.656 76 A CB -0.199 18.799 19.000 -0.002 0.000 0.821 76 A HN 0.243 nan 8.150 nan 0.000 0.449 77 K N 0.008 120.407 120.400 -0.002 0.000 2.057 77 K HA -0.075 4.323 4.320 0.131 0.000 0.206 77 K C 2.165 178.764 176.600 -0.002 0.000 1.050 77 K CA 1.362 57.648 56.287 -0.002 0.000 0.935 77 K CB -0.126 32.374 32.500 -0.001 0.000 0.715 77 K HN 0.413 nan 8.250 nan 0.000 0.439 78 S N 0.840 116.537 115.700 -0.004 0.000 2.359 78 S HA -0.146 4.402 4.470 0.131 0.000 0.224 78 S C 1.790 176.387 174.600 -0.004 0.000 1.035 78 S CA 1.375 59.572 58.200 -0.006 0.000 1.018 78 S CB -0.224 62.971 63.200 -0.008 0.000 0.876 78 S HN 0.343 nan 8.310 nan 0.000 0.448 79 R N 1.152 121.650 120.500 -0.004 0.000 2.120 79 R HA -0.136 4.283 4.340 0.131 0.000 0.234 79 R C 2.376 178.675 176.300 -0.002 0.000 1.123 79 R CA 1.545 57.643 56.100 -0.003 0.000 0.975 79 R CB -0.245 30.054 30.300 -0.003 0.000 0.866 79 R HN 0.711 nan 8.270 nan 0.000 0.446 80 E N 0.301 120.500 120.200 -0.001 0.000 2.230 80 E HA -0.084 4.344 4.350 0.131 0.000 0.192 80 E C 1.733 178.334 176.600 0.000 0.000 0.987 80 E CA 0.689 57.089 56.400 -0.000 0.000 0.841 80 E CB -0.176 29.524 29.700 0.000 0.000 0.783 80 E HN 0.294 nan 8.360 nan 0.000 0.481 81 I N 1.902 122.472 120.570 0.000 0.000 2.202 81 I HA -0.243 4.005 4.170 0.131 0.000 0.242 81 I C 2.472 178.590 176.117 0.001 0.000 1.091 81 I CA 1.167 62.467 61.300 0.001 0.000 1.368 81 I CB -0.286 37.715 38.000 0.001 0.000 1.058 81 I HN 0.100 nan 8.210 nan 0.000 0.410 82 V N 0.005 119.919 119.914 -0.001 0.000 2.343 82 V HA -0.287 3.911 4.120 0.131 0.000 0.247 82 V C 2.476 178.570 176.094 0.000 0.000 1.051 82 V CA 2.012 64.312 62.300 -0.001 0.000 1.036 82 V CB -1.149 30.673 31.823 -0.002 0.000 0.654 82 V HN 0.411 nan 8.190 nan 0.000 0.451 83 K N 0.560 120.960 120.400 0.000 0.000 2.063 83 K HA -0.275 4.124 4.320 0.131 0.000 0.208 83 K C 2.441 179.042 176.600 0.002 0.000 1.048 83 K CA 1.980 58.267 56.287 0.001 0.000 0.928 83 K CB -0.186 32.314 32.500 0.000 0.000 0.713 83 K HN 0.332 nan 8.250 nan 0.000 0.442 84 R N 1.146 121.647 120.500 0.002 0.000 2.066 84 R HA 0.045 4.463 4.340 0.131 0.000 0.232 84 R C 2.098 178.400 176.300 0.003 0.000 1.131 84 R CA 1.454 57.556 56.100 0.003 0.000 0.955 84 R CB -0.663 29.638 30.300 0.002 0.000 0.851 84 R HN 0.325 nan 8.270 nan 0.000 0.432 85 I N -0.111 120.461 120.570 0.003 0.000 2.151 85 I HA -0.265 3.983 4.170 0.131 0.000 0.243 85 I C 2.161 178.281 176.117 0.005 0.000 1.080 85 I CA 1.819 63.121 61.300 0.003 0.000 1.339 85 I CB -0.707 37.294 38.000 0.002 0.000 1.039 85 I HN 0.466 nan 8.210 nan 0.000 0.409 86 G N 0.044 108.847 108.800 0.005 0.000 2.446 86 G HA2 -0.260 3.778 3.960 0.131 0.000 0.217 86 G HA3 -0.260 3.778 3.960 0.131 0.000 0.217 86 G C 1.472 176.377 174.900 0.009 0.000 1.168 86 G CA 0.790 45.894 45.100 0.006 0.000 0.771 86 G HN 0.418 nan 8.290 nan 0.000 0.551 87 E N 0.068 120.272 120.200 0.007 0.000 2.038 87 E HA -0.097 4.331 4.350 0.131 0.000 0.195 87 E C 2.612 179.221 176.600 0.014 0.000 1.000 87 E CA 0.857 57.263 56.400 0.009 0.000 0.803 87 E CB -0.262 29.442 29.700 0.007 0.000 0.750 87 E HN 0.389 nan 8.360 nan 0.000 0.448 88 L N 0.945 122.175 121.223 0.012 0.000 2.042 88 L HA -0.244 4.174 4.340 0.131 0.000 0.210 88 L C 2.421 179.306 176.870 0.025 0.000 1.076 88 L CA 1.362 56.211 54.840 0.015 0.000 0.749 88 L CB -0.455 41.607 42.059 0.004 0.000 0.893 88 L HN 0.172 nan 8.230 nan 0.000 0.432 89 E N 0.036 120.249 120.200 0.022 0.000 2.058 89 E HA -0.209 4.219 4.350 0.131 0.000 0.194 89 E C 1.930 178.555 176.600 0.043 0.000 0.997 89 E CA 1.319 57.739 56.400 0.033 0.000 0.801 89 E CB -0.125 29.589 29.700 0.024 0.000 0.746 89 E HN 0.508 nan 8.360 nan 0.000 0.450 90 N N 0.767 119.485 118.700 0.030 0.000 2.331 90 N HA -0.124 4.695 4.740 0.131 0.000 0.180 90 N C 1.462 176.992 175.510 0.033 0.000 1.019 90 N CA 0.789 53.855 53.050 0.026 0.000 0.881 90 N CB -0.024 38.471 38.487 0.014 0.000 0.972 90 N HN 0.291 nan 8.380 nan 0.000 0.435 91 E N 0.346 120.569 120.200 0.038 0.000 2.152 91 E HA -0.029 4.399 4.350 0.131 0.000 0.192 91 E C 1.769 178.418 176.600 0.082 0.000 0.983 91 E CA 0.421 56.849 56.400 0.046 0.000 0.818 91 E CB 0.236 29.960 29.700 0.040 0.000 0.758 91 E HN 0.048 nan 8.360 nan 0.000 0.467 92 V N 1.309 121.288 119.914 0.108 0.000 2.667 92 V HA -0.192 4.007 4.120 0.131 0.000 0.252 92 V C 1.945 178.157 176.094 0.195 0.000 1.065 92 V CA 1.467 63.892 62.300 0.209 0.000 1.083 92 V CB -0.281 31.662 31.823 0.201 0.000 0.692 92 V HN 0.220 nan 8.190 nan 0.000 0.468 93 E N 0.532 120.798 120.200 0.110 0.000 2.015 93 E HA -0.263 4.166 4.350 0.131 0.000 0.191 93 E C 2.230 178.845 176.600 0.026 0.000 0.991 93 E CA 1.562 58.002 56.400 0.065 0.000 0.802 93 E CB -0.161 29.561 29.700 0.036 0.000 0.759 93 E HN 0.870 nan 8.360 nan 0.000 0.447 94 E N 0.840 121.051 120.200 0.017 0.000 2.130 94 E HA -0.250 4.178 4.350 0.131 0.000 0.196 94 E C 2.024 178.615 176.600 -0.015 0.000 0.998 94 E CA 1.136 57.529 56.400 -0.012 0.000 0.806 94 E CB -0.257 29.437 29.700 -0.011 0.000 0.738 94 E HN 0.082 nan 8.360 nan 0.000 0.459 95 L N 1.270 122.509 121.223 0.027 0.000 2.017 95 L HA -0.108 4.311 4.340 0.131 0.000 0.208 95 L C 2.281 179.113 176.870 -0.064 0.000 1.073 95 L CA 1.855 56.711 54.840 0.027 0.000 0.745 95 L CB -0.568 41.571 42.059 0.134 0.000 0.894 95 L HN 0.081 nan 8.230 nan 0.000 0.432 96 K N -0.812 119.523 120.400 -0.109 0.000 2.147 96 K HA -0.228 4.171 4.320 0.131 0.000 0.205 96 K C 2.133 178.655 176.600 -0.131 0.000 1.049 96 K CA 1.282 57.432 56.287 -0.227 0.000 0.936 96 K CB -0.094 32.294 32.500 -0.186 0.000 0.722 96 K HN 0.169 nan 8.250 nan 0.000 0.446 97 K N 1.563 121.909 120.400 -0.090 0.000 2.026 97 K HA -0.154 4.244 4.320 0.131 0.000 0.208 97 K C 1.766 178.301 176.600 -0.108 0.000 1.048 97 K CA 1.562 57.794 56.287 -0.093 0.000 0.929 97 K CB 0.150 32.594 32.500 -0.094 0.000 0.713 97 K HN -0.005 nan 8.250 nan 0.000 0.439 98 K N 0.187 120.517 120.400 -0.117 0.000 2.097 98 K HA -0.083 4.315 4.320 0.131 0.000 0.205 98 K C 2.074 178.632 176.600 -0.070 0.000 1.050 98 K CA 1.349 57.539 56.287 -0.162 0.000 0.938 98 K CB -0.091 32.352 32.500 -0.096 0.000 0.718 98 K HN 0.163 nan 8.250 nan 0.000 0.442 99 I N 1.545 122.106 120.570 -0.015 0.000 2.163 99 I HA -0.276 3.973 4.170 0.131 0.000 0.240 99 I C 1.782 177.937 176.117 0.063 0.000 1.081 99 I CA 1.259 62.585 61.300 0.044 0.000 1.353 99 I CB -0.252 37.690 38.000 -0.097 0.000 1.054 99 I HN 0.127 nan 8.210 nan 0.000 0.407 100 D N 0.021 120.436 120.400 0.026 0.000 2.144 100 D HA -0.239 4.479 4.640 0.131 0.000 0.199 100 D C 1.916 178.323 176.300 0.178 0.000 0.984 100 D CA 1.267 55.353 54.000 0.144 0.000 0.834 100 D CB -0.387 40.492 40.800 0.132 0.000 0.955 100 D HN 0.375 nan 8.370 nan 0.000 0.465 101 Y N 0.567 120.770 120.300 -0.162 0.000 2.102 101 Y HA -0.356 4.270 4.550 0.127 0.000 0.280 101 Y C 2.051 177.783 175.900 -0.280 0.000 1.178 101 Y CA 1.786 59.702 58.100 -0.306 0.000 1.146 101 Y CB -0.534 37.594 38.460 -0.554 0.000 0.968 101 Y HN 0.042 nan 8.280 nan 0.000 0.504 102 Y N -0.693 119.562 120.300 -0.075 0.000 2.220 102 Y HA -0.193 4.434 4.550 0.128 0.000 0.291 102 Y C 2.441 178.321 175.900 -0.033 0.000 1.129 102 Y CA 1.067 58.955 58.100 -0.353 0.000 1.161 102 Y CB -0.418 37.762 38.460 -0.468 0.000 0.997 102 Y HN 0.062 nan 8.280 nan 0.000 0.522 103 L N -1.667 119.676 121.223 0.199 0.000 2.081 103 L HA -0.273 4.145 4.340 0.131 0.000 0.212 103 L C 1.805 178.745 176.870 0.118 0.000 1.080 103 L CA 1.460 56.385 54.840 0.142 0.000 0.754 103 L CB -0.546 41.551 42.059 0.064 0.000 0.893 103 L HN 0.411 nan 8.230 nan 0.000 0.433 104 W N -0.364 120.938 121.300 0.003 0.000 2.678 104 W HA -0.023 4.708 4.660 0.119 0.000 0.256 104 W C 2.068 178.718 176.519 0.217 0.000 1.280 104 W CA 0.291 57.653 57.345 0.028 0.000 1.345 104 W CB -0.003 29.531 29.460 0.123 0.000 1.118 104 W HN -0.061 nan 8.180 nan 0.000 0.629 105 R N -0.127 120.650 120.500 0.462 0.000 2.552 105 R HA 0.278 4.697 4.340 0.131 0.000 0.314 105 R C -0.371 176.389 176.300 0.767 0.000 1.041 105 R CA -0.073 56.390 56.100 0.606 0.000 1.076 105 R CB -0.196 30.364 30.300 0.433 0.000 1.290 105 R HN -0.033 nan 8.270 nan 0.000 0.563 106 L N 1.954 123.522 121.223 0.575 0.000 2.346 106 L HA 0.523 4.941 4.340 0.131 0.000 0.276 106 L C -2.178 174.847 176.870 0.259 0.000 1.006 106 L CA -2.375 52.705 54.840 0.400 0.000 0.817 106 L CB 2.087 44.347 42.059 0.336 0.000 1.272 106 L HN -0.092 nan 8.230 nan 0.000 0.421 107 P HA 0.025 nan 4.420 nan 0.000 0.274 107 P C -0.888 176.297 177.300 -0.192 0.000 1.237 107 P CA -0.411 62.371 63.100 -0.530 0.000 0.793 107 P CB 0.800 31.796 31.700 -1.173 0.000 0.977 108 N N 0.833 119.303 118.700 -0.384 0.000 2.395 108 N HA 0.031 4.849 4.740 0.131 0.000 0.246 108 N C 0.152 175.587 175.510 -0.124 0.000 1.246 108 N CA -0.575 52.370 53.050 -0.175 0.000 0.879 108 N CB 0.195 38.462 38.487 -0.366 0.000 1.098 108 N HN 0.237 nan 8.380 nan 0.000 0.444 109 I N 2.373 122.927 120.570 -0.027 0.000 2.556 109 I HA -0.029 4.219 4.170 0.131 0.000 0.284 109 I C 1.316 177.421 176.117 -0.019 0.000 1.114 109 I CA 0.007 61.292 61.300 -0.025 0.000 1.418 109 I CB 0.066 38.070 38.000 0.008 0.000 1.394 109 I HN 0.581 nan 8.210 nan 0.000 0.552 110 T N 3.989 118.522 114.554 -0.034 0.000 2.898 110 T HA 0.106 4.534 4.350 0.131 0.000 0.301 110 T C 0.229 174.944 174.700 0.026 0.000 1.049 110 T CA -0.388 61.710 62.100 -0.004 0.000 1.095 110 T CB 1.017 69.867 68.868 -0.029 0.000 0.976 110 T HN 0.539 nan 8.240 nan 0.000 0.539 111 H N 2.568 121.619 119.070 -0.032 0.000 2.615 111 H HA 0.206 4.840 4.556 0.131 0.000 0.363 111 H C -1.886 173.357 175.328 -0.142 0.000 1.148 111 H CA -1.896 54.080 56.048 -0.121 0.000 1.401 111 H CB 1.368 30.958 29.762 -0.288 0.000 1.461 111 H HN 0.397 nan 8.280 nan 0.000 0.588 112 P HA -0.152 nan 4.420 nan 0.000 0.219 112 P C 1.341 178.654 177.300 0.021 0.000 1.146 112 P CA 1.900 64.881 63.100 -0.198 0.000 0.808 112 P CB 0.157 31.659 31.700 -0.330 0.000 0.779 113 S N -1.377 114.504 115.700 0.301 0.000 2.522 113 S HA -0.017 4.531 4.470 0.131 0.000 0.227 113 S C 0.910 175.528 174.600 0.030 0.000 0.986 113 S CA -0.093 58.170 58.200 0.105 0.000 0.929 113 S CB -1.300 61.882 63.200 -0.031 0.000 0.769 113 S HN 0.090 nan 8.310 nan 0.000 0.529 114 V N 3.401 123.335 119.914 0.034 0.000 2.455 114 V HA 0.444 4.642 4.120 0.131 0.000 0.273 114 V C -2.414 173.677 176.094 -0.005 0.000 1.045 114 V CA -2.472 59.827 62.300 -0.002 0.000 0.976 114 V CB 0.541 32.358 31.823 -0.009 0.000 0.993 114 V HN 0.173 nan 8.190 nan 0.000 0.475 115 P HA 0.146 nan 4.420 nan 0.000 0.269 115 P C -0.376 176.916 177.300 -0.014 0.000 1.209 115 P CA 0.002 63.097 63.100 -0.008 0.000 0.776 115 P CB 1.046 32.743 31.700 -0.005 0.000 0.876 116 V N 1.909 121.814 119.914 -0.015 0.000 2.546 116 V HA 0.697 4.895 4.120 0.131 0.000 0.284 116 V C 1.063 177.148 176.094 -0.016 0.000 1.050 116 V CA 0.456 62.746 62.300 -0.018 0.000 0.981 116 V CB 0.692 32.503 31.823 -0.019 0.000 0.990 116 V HN 1.011 nan 8.190 nan 0.000 0.474 117 G N 2.932 111.722 108.800 -0.016 0.000 2.576 117 G HA2 0.409 4.447 3.960 0.131 0.000 0.290 117 G HA3 0.409 4.447 3.960 0.131 0.000 0.290 117 G C -0.239 174.653 174.900 -0.013 0.000 1.442 117 G CA -0.401 44.691 45.100 -0.014 0.000 0.792 117 G HN 0.529 nan 8.290 nan 0.000 0.491 118 K N -0.981 119.414 120.400 -0.010 0.000 2.168 118 K HA 0.205 4.604 4.320 0.131 0.000 0.201 118 K C 0.340 176.937 176.600 -0.006 0.000 1.049 118 K CA 1.785 58.067 56.287 -0.008 0.000 0.974 118 K CB 0.179 32.675 32.500 -0.006 0.000 0.792 118 K HN 0.704 nan 8.250 nan 0.000 0.463 119 D N -2.225 118.172 120.400 -0.005 0.000 3.145 119 D HA -0.065 4.653 4.640 0.131 0.000 0.345 119 D C 0.371 176.669 176.300 -0.003 0.000 1.391 119 D CA -0.577 53.421 54.000 -0.003 0.000 0.930 119 D CB -0.015 40.785 40.800 -0.000 0.000 1.451 119 D HN -0.098 nan 8.370 nan 0.000 0.555 120 E N 0.480 120.679 120.200 -0.001 0.000 2.273 120 E HA -0.250 4.178 4.350 0.131 0.000 0.198 120 E C 0.498 177.098 176.600 0.000 0.000 1.002 120 E CA 1.361 57.761 56.400 0.001 0.000 0.828 120 E CB -0.871 28.833 29.700 0.007 0.000 0.747 120 E HN 0.511 nan 8.360 nan 0.000 0.491 121 N N 0.692 119.392 118.700 0.001 0.000 2.494 121 N HA -0.043 4.776 4.740 0.131 0.000 0.182 121 N C 0.611 176.119 175.510 -0.004 0.000 1.076 121 N CA 0.855 53.905 53.050 0.000 0.000 0.908 121 N CB 0.235 38.724 38.487 0.002 0.000 0.967 121 N HN 0.101 nan 8.380 nan 0.000 0.449 122 D N -0.443 119.953 120.400 -0.006 0.000 2.369 122 D HA 0.077 4.796 4.640 0.131 0.000 0.211 122 D C -0.296 175.997 176.300 -0.011 0.000 1.077 122 D CA 0.047 54.042 54.000 -0.009 0.000 0.842 122 D CB 0.027 40.821 40.800 -0.009 0.000 0.947 122 D HN 0.131 nan 8.370 nan 0.000 0.509 123 N N 0.332 119.024 118.700 -0.013 0.000 2.441 123 N HA 0.052 4.870 4.740 0.131 0.000 0.251 123 N C -0.315 175.181 175.510 -0.024 0.000 1.242 123 N CA 0.166 53.206 53.050 -0.016 0.000 0.898 123 N CB 1.232 39.709 38.487 -0.017 0.000 1.100 123 N HN -0.205 nan 8.380 nan 0.000 0.443 124 V N 3.951 123.851 119.914 -0.022 0.000 2.384 124 V HA 0.347 4.546 4.120 0.131 0.000 0.287 124 V C -2.118 173.935 176.094 -0.069 0.000 1.020 124 V CA -1.719 60.562 62.300 -0.032 0.000 0.850 124 V CB 1.745 33.560 31.823 -0.013 0.000 0.987 124 V HN 0.573 nan 8.190 nan 0.000 0.436 125 P HA 0.340 nan 4.420 nan 0.000 0.276 125 P C 0.532 177.695 177.300 -0.227 0.000 1.230 125 P CA -0.021 62.924 63.100 -0.259 0.000 0.776 125 P CB 0.582 32.135 31.700 -0.245 0.000 0.888 126 I N -0.157 120.223 120.570 -0.316 0.000 4.442 126 I HA 0.501 4.749 4.170 0.131 0.000 0.331 126 I C 0.214 176.195 176.117 -0.227 0.000 1.364 126 I CA -0.177 61.005 61.300 -0.197 0.000 1.207 126 I CB 0.559 38.474 38.000 -0.142 0.000 1.298 126 I HN 0.151 nan 8.210 nan 0.000 0.463 127 R N 1.056 121.288 120.500 -0.447 0.000 2.664 127 R HA 0.609 5.027 4.340 0.131 0.000 0.260 127 R C -2.319 173.650 176.300 -0.552 0.000 1.062 127 R CA -0.386 55.542 56.100 -0.287 0.000 0.902 127 R CB 1.769 31.980 30.300 -0.148 0.000 1.258 127 R HN 0.044 nan 8.270 nan 0.000 0.465 128 F N 2.188 122.109 119.950 -0.047 0.000 2.588 128 F HA 0.645 5.251 4.527 0.131 0.000 0.310 128 F C -0.971 174.767 175.800 -0.103 0.000 1.082 128 F CA -0.502 57.443 58.000 -0.091 0.000 0.929 128 F CB 2.002 40.948 39.000 -0.091 0.000 1.254 128 F HN 0.539 nan 8.300 nan 0.000 0.455 129 W N 1.537 122.670 121.300 -0.278 0.000 3.256 129 W HA 0.626 5.365 4.660 0.131 0.000 0.324 129 W C -0.254 176.157 176.519 -0.181 0.000 1.196 129 W CA -0.343 56.802 57.345 -0.334 0.000 1.206 129 W CB 2.027 31.061 29.460 -0.710 0.000 1.385 129 W HN 1.008 nan 8.180 nan 0.000 0.522 130 G N 3.183 111.235 108.800 -1.247 0.000 2.712 130 G HA2 -0.125 3.914 3.960 0.131 0.000 0.683 130 G HA3 -0.125 3.914 3.960 0.131 0.000 0.683 130 G C -1.350 173.311 174.900 -0.400 0.000 1.320 130 G CA -0.565 43.932 45.100 -1.006 0.000 0.847 130 G HN 0.762 nan 8.290 nan 0.000 0.553 131 K N 0.436 120.673 120.400 -0.271 0.000 2.414 131 K HA 0.673 5.071 4.320 0.131 0.000 0.251 131 K C 0.593 177.144 176.600 -0.082 0.000 1.037 131 K CA 0.042 56.241 56.287 -0.147 0.000 0.980 131 K CB 0.511 32.925 32.500 -0.144 0.000 1.280 131 K HN 1.377 nan 8.250 nan 0.000 0.451 132 A N 4.206 126.961 122.820 -0.109 0.000 2.462 132 A HA 0.224 4.622 4.320 0.131 0.000 0.243 132 A C -0.360 177.094 177.584 -0.217 0.000 1.076 132 A CA -0.193 51.715 52.037 -0.215 0.000 0.773 132 A CB 0.254 18.829 19.000 -0.707 0.000 1.010 132 A HN 0.840 nan 8.150 nan 0.000 0.493 133 R N 1.751 122.233 120.500 -0.030 0.000 2.215 133 R HA 0.446 4.865 4.340 0.131 0.000 0.337 133 R C -1.218 175.118 176.300 0.061 0.000 1.010 133 R CA -0.367 55.723 56.100 -0.017 0.000 0.871 133 R CB 1.209 31.521 30.300 0.021 0.000 1.134 133 R HN 0.455 nan 8.270 nan 0.000 0.477 134 V N 3.167 123.027 119.914 -0.090 0.000 2.483 134 V HA 0.244 4.443 4.120 0.131 0.000 0.295 134 V C -0.266 175.887 176.094 0.098 0.000 1.035 134 V CA -1.054 61.248 62.300 0.004 0.000 0.896 134 V CB 1.327 32.903 31.823 -0.412 0.000 0.986 134 V HN 0.673 nan 8.190 nan 0.000 0.447 135 W N 4.131 125.431 121.300 0.001 0.000 2.190 135 W HA 0.260 4.998 4.660 0.131 0.000 0.330 135 W C 1.599 178.054 176.519 -0.107 0.000 1.299 135 W CA -0.786 56.490 57.345 -0.114 0.000 1.215 135 W CB 0.727 30.094 29.460 -0.155 0.000 1.147 135 W HN 0.750 nan 8.180 nan 0.000 0.563 136 K N 2.794 122.926 120.400 -0.447 0.000 2.127 136 K HA -0.177 4.221 4.320 0.131 0.000 0.208 136 K C 1.755 177.898 176.600 -0.762 0.000 1.047 136 K CA 1.926 57.894 56.287 -0.531 0.000 0.927 136 K CB -0.626 31.592 32.500 -0.469 0.000 0.716 136 K HN 0.743 nan 8.250 nan 0.000 0.450 137 G N -1.361 106.464 108.800 -1.625 0.000 2.848 137 G HA2 -0.122 3.916 3.960 0.131 0.000 0.208 137 G HA3 -0.122 3.916 3.960 0.131 0.000 0.208 137 G C 0.406 174.976 174.900 -0.550 0.000 1.152 137 G CA 0.316 44.552 45.100 -1.439 0.000 0.789 137 G HN 0.502 nan 8.290 nan 0.000 0.531 138 H N -1.102 117.934 119.070 -0.057 0.000 3.058 138 H HA 0.274 4.909 4.556 0.131 0.000 0.266 138 H C 1.993 177.389 175.328 0.113 0.000 1.135 138 H CA -0.729 55.416 56.048 0.162 0.000 1.174 138 H CB 0.640 30.625 29.762 0.371 0.000 1.581 138 H HN 0.065 nan 8.280 nan 0.000 0.553 139 L N 1.552 122.819 121.223 0.073 0.000 2.051 139 L HA -0.240 4.178 4.340 0.131 0.000 0.214 139 L C 2.010 178.905 176.870 0.041 0.000 1.076 139 L CA 2.187 57.031 54.840 0.005 0.000 0.758 139 L CB -0.339 41.677 42.059 -0.071 0.000 0.890 139 L HN 0.445 nan 8.230 nan 0.000 0.433 140 E N -0.326 119.897 120.200 0.037 0.000 2.046 140 E HA -0.274 4.154 4.350 0.131 0.000 0.190 140 E C 2.341 178.974 176.600 0.054 0.000 0.982 140 E CA 1.088 57.504 56.400 0.026 0.000 0.800 140 E CB -0.115 29.592 29.700 0.012 0.000 0.756 140 E HN 0.378 nan 8.360 nan 0.000 0.449 141 R N -0.280 120.290 120.500 0.117 0.000 2.096 141 R HA -0.212 4.206 4.340 0.131 0.000 0.240 141 R C 2.265 178.650 176.300 0.142 0.000 1.139 141 R CA 1.886 58.071 56.100 0.142 0.000 0.952 141 R CB -0.626 29.794 30.300 0.200 0.000 0.854 141 R HN 0.302 nan 8.270 nan 0.000 0.436 142 F N 1.056 121.038 119.950 0.054 0.000 2.091 142 F HA -0.212 4.394 4.527 0.131 0.000 0.299 142 F C 1.767 177.456 175.800 -0.185 0.000 1.103 142 F CA 1.727 59.642 58.000 -0.141 0.000 1.228 142 F CB -0.282 38.437 39.000 -0.469 0.000 0.984 142 F HN 0.033 nan 8.300 nan 0.000 0.477 143 L N -0.033 121.054 121.223 -0.227 0.000 2.083 143 L HA -0.181 4.237 4.340 0.131 0.000 0.209 143 L C 2.604 179.312 176.870 -0.269 0.000 1.083 143 L CA 1.307 55.968 54.840 -0.298 0.000 0.752 143 L CB -0.709 41.282 42.059 -0.112 0.000 0.899 143 L HN 0.197 nan 8.230 nan 0.000 0.433 144 E N -0.192 119.915 120.200 -0.154 0.000 2.072 144 E HA -0.181 4.247 4.350 0.131 0.000 0.190 144 E C 2.220 178.751 176.600 -0.114 0.000 0.982 144 E CA 0.967 57.307 56.400 -0.101 0.000 0.803 144 E CB 0.078 29.757 29.700 -0.035 0.000 0.755 144 E HN 0.456 nan 8.360 nan 0.000 0.453 145 Q N -0.030 119.712 119.800 -0.096 0.000 2.167 145 Q HA -0.065 4.354 4.340 0.131 0.000 0.202 145 Q C 2.100 177.995 176.000 -0.176 0.000 0.970 145 Q CA 1.383 57.162 55.803 -0.039 0.000 0.855 145 Q CB -0.096 28.783 28.738 0.234 0.000 0.911 145 Q HN 0.229 nan 8.270 nan 0.000 0.438 146 S N -0.522 114.936 115.700 -0.404 0.000 2.524 146 S HA 0.008 4.556 4.470 0.131 0.000 0.216 146 S C 0.529 174.729 174.600 -0.666 0.000 0.987 146 S CA -0.005 57.826 58.200 -0.614 0.000 0.909 146 S CB 0.162 62.762 63.200 -0.999 0.000 0.781 146 S HN 0.329 nan 8.310 nan 0.000 0.521 147 Q N 0.201 119.775 119.800 -0.378 0.000 2.481 147 Q HA -0.193 4.225 4.340 0.131 0.000 0.272 147 Q C 0.969 176.786 176.000 -0.304 0.000 1.157 147 Q CA 0.315 55.958 55.803 -0.267 0.000 0.935 147 Q CB -2.500 26.133 28.738 -0.175 0.000 1.338 147 Q HN 1.028 nan 8.270 nan 0.000 0.494 148 G N 0.049 108.657 108.800 -0.320 0.000 2.216 148 G HA2 -0.402 3.636 3.960 0.131 0.000 0.269 148 G HA3 -0.402 3.636 3.960 0.131 0.000 0.269 148 G C 0.607 175.361 174.900 -0.243 0.000 0.981 148 G CA 1.115 46.090 45.100 -0.208 0.000 0.658 148 G HN 0.467 nan 8.290 nan 0.000 0.539 149 K N -0.749 119.374 120.400 -0.462 0.000 2.476 149 K HA 0.395 4.793 4.320 0.131 0.000 0.196 149 K C 0.785 177.083 176.600 -0.502 0.000 1.025 149 K CA 0.252 56.247 56.287 -0.487 0.000 1.138 149 K CB 0.330 32.460 32.500 -0.617 0.000 0.860 149 K HN 0.548 nan 8.250 nan 0.000 0.515 150 M N 1.081 120.455 119.600 -0.377 0.000 2.327 150 M HA 0.216 4.774 4.480 0.131 0.000 0.298 150 M C -1.087 175.274 176.300 0.102 0.000 1.065 150 M CA -0.727 54.485 55.300 -0.147 0.000 0.916 150 M CB 2.084 34.614 32.600 -0.117 0.000 1.630 150 M HN -0.218 nan 8.290 nan 0.000 0.442 151 E N 3.352 123.568 120.200 0.027 0.000 2.404 151 E HA 0.337 4.765 4.350 0.131 0.000 0.261 151 E C -1.796 174.857 176.600 0.088 0.000 1.074 151 E CA 0.646 57.048 56.400 0.005 0.000 0.917 151 E CB 0.500 30.131 29.700 -0.115 0.000 0.965 151 E HN 0.504 nan 8.360 nan 0.000 0.433 152 Y N -0.756 119.432 120.300 -0.185 0.000 2.620 152 Y HA 0.480 5.109 4.550 0.131 0.000 0.331 152 Y C -1.213 174.525 175.900 -0.271 0.000 1.173 152 Y CA -1.091 56.814 58.100 -0.326 0.000 1.076 152 Y CB 0.931 38.994 38.460 -0.662 0.000 1.336 152 Y HN 0.461 nan 8.280 nan 0.000 0.459 153 E N 2.999 123.100 120.200 -0.164 0.000 2.199 153 E HA 0.526 4.954 4.350 0.131 0.000 0.269 153 E C -1.308 175.250 176.600 -0.069 0.000 0.899 153 E CA -0.982 55.322 56.400 -0.160 0.000 0.772 153 E CB 1.359 30.995 29.700 -0.105 0.000 1.155 153 E HN 0.647 nan 8.360 nan 0.000 0.408 154 I N 4.748 125.283 120.570 -0.060 0.000 2.428 154 I HA 0.212 4.460 4.170 0.131 0.000 0.289 154 I C 0.076 176.161 176.117 -0.053 0.000 1.019 154 I CA -0.384 60.898 61.300 -0.031 0.000 1.351 154 I CB 0.753 38.740 38.000 -0.020 0.000 1.412 154 I HN 0.582 nan 8.210 nan 0.000 0.513 155 L N 5.897 127.075 121.223 -0.076 0.000 2.309 155 L HA 0.282 4.700 4.340 0.131 0.000 0.282 155 L C 1.159 177.973 176.870 -0.093 0.000 1.036 155 L CA -0.503 54.237 54.840 -0.166 0.000 0.806 155 L CB 1.347 43.165 42.059 -0.401 0.000 1.220 155 L HN 0.523 nan 8.230 nan 0.000 0.429 156 E N 2.836 123.009 120.200 -0.044 0.000 1.998 156 E HA -0.098 4.330 4.350 0.131 0.000 0.195 156 E C 0.159 176.867 176.600 0.180 0.000 0.994 156 E CA 1.248 57.720 56.400 0.120 0.000 0.835 156 E CB -0.169 29.702 29.700 0.284 0.000 0.786 156 E HN 0.509 nan 8.360 nan 0.000 0.467 157 W N 1.821 123.201 121.300 0.132 0.000 2.079 157 W HA 0.278 5.016 4.660 0.131 0.000 0.354 157 W C 0.175 176.749 176.519 0.090 0.000 1.302 157 W CA -0.727 56.682 57.345 0.108 0.000 1.281 157 W CB -0.020 29.466 29.460 0.043 0.000 1.165 157 W HN -0.069 nan 8.180 nan 0.000 0.603 158 K N 3.771 124.214 120.400 0.071 0.000 2.285 158 K HA 0.209 4.608 4.320 0.131 0.000 0.286 158 K C -1.979 174.441 176.600 -0.301 0.000 1.072 158 K CA -1.654 54.318 56.287 -0.525 0.000 0.913 158 K CB 0.560 32.609 32.500 -0.751 0.000 1.067 158 K HN 0.094 nan 8.250 nan 0.000 0.479 159 P HA 0.037 nan 4.420 nan 0.000 0.271 159 P C -1.088 176.136 177.300 -0.127 0.000 1.216 159 P CA -0.000 62.958 63.100 -0.237 0.000 0.771 159 P CB 0.875 32.389 31.700 -0.310 0.000 0.864 160 K N 2.070 122.482 120.400 0.021 0.000 2.107 160 K HA 0.358 4.757 4.320 0.131 0.000 0.251 160 K C 0.447 177.020 176.600 -0.045 0.000 1.012 160 K CA -0.827 55.447 56.287 -0.023 0.000 0.920 160 K CB 0.485 33.001 32.500 0.028 0.000 1.033 160 K HN 0.424 nan 8.250 nan 0.000 0.478 161 L N 2.670 123.850 121.223 -0.072 0.000 2.417 161 L HA 0.038 4.456 4.340 0.131 0.000 0.268 161 L C 2.239 179.084 176.870 -0.042 0.000 1.158 161 L CA -0.289 54.506 54.840 -0.076 0.000 0.819 161 L CB 0.568 42.553 42.059 -0.124 0.000 1.112 161 L HN 0.849 nan 8.230 nan 0.000 0.458 162 H N 2.266 121.302 119.070 -0.056 0.000 2.387 162 H HA -0.119 4.515 4.556 0.131 0.000 0.299 162 H C 1.551 176.893 175.328 0.022 0.000 1.099 162 H CA 2.079 58.123 56.048 -0.006 0.000 1.315 162 H CB -0.281 29.484 29.762 0.004 0.000 1.380 162 H HN 0.443 nan 8.280 nan 0.000 0.513 163 V N 2.356 121.783 119.914 -0.813 0.000 2.287 163 V HA -0.261 3.938 4.120 0.131 0.000 0.248 163 V C 2.323 178.312 176.094 -0.174 0.000 1.053 163 V CA 2.156 64.129 62.300 -0.546 0.000 1.027 163 V CB -0.493 31.014 31.823 -0.526 0.000 0.646 163 V HN 0.394 nan 8.190 nan 0.000 0.447 164 D N 0.062 120.377 120.400 -0.142 0.000 2.144 164 D HA -0.108 4.610 4.640 0.131 0.000 0.199 164 D C 2.185 178.477 176.300 -0.013 0.000 0.984 164 D CA 1.174 55.139 54.000 -0.059 0.000 0.834 164 D CB -0.063 40.702 40.800 -0.059 0.000 0.955 164 D HN 0.368 nan 8.370 nan 0.000 0.465 165 L N 0.451 121.674 121.223 0.000 0.000 2.093 165 L HA -0.131 4.288 4.340 0.131 0.000 0.208 165 L C 2.577 179.477 176.870 0.049 0.000 1.085 165 L CA 0.500 55.363 54.840 0.038 0.000 0.755 165 L CB -0.267 41.835 42.059 0.072 0.000 0.904 165 L HN 0.006 nan 8.230 nan 0.000 0.435 166 L N -0.739 120.522 121.223 0.064 0.000 2.127 166 L HA -0.207 4.211 4.340 0.131 0.000 0.211 166 L C 2.737 179.645 176.870 0.063 0.000 1.089 166 L CA 0.958 55.848 54.840 0.083 0.000 0.757 166 L CB -0.447 41.697 42.059 0.142 0.000 0.899 166 L HN 0.285 nan 8.230 nan 0.000 0.434 167 E N 0.737 120.976 120.200 0.065 0.000 2.028 167 E HA -0.209 4.220 4.350 0.131 0.000 0.191 167 E C 2.172 178.786 176.600 0.023 0.000 0.988 167 E CA 1.694 58.125 56.400 0.052 0.000 0.799 167 E CB -0.158 29.572 29.700 0.049 0.000 0.755 167 E HN 0.594 nan 8.360 nan 0.000 0.447 168 I N -1.122 119.457 120.570 0.015 0.000 2.493 168 I HA -0.173 4.075 4.170 0.131 0.000 0.254 168 I C 1.832 177.946 176.117 -0.004 0.000 1.160 168 I CA 1.085 62.386 61.300 0.002 0.000 1.445 168 I CB -0.169 37.830 38.000 -0.002 0.000 1.086 168 I HN -0.040 nan 8.210 nan 0.000 0.433 169 L N 1.836 123.061 121.223 0.003 0.000 2.558 169 L HA 0.401 4.819 4.340 0.131 0.000 0.225 169 L C 1.727 178.584 176.870 -0.021 0.000 1.128 169 L CA 0.880 55.713 54.840 -0.011 0.000 0.868 169 L CB -0.998 41.062 42.059 0.002 0.000 1.006 169 L HN 0.590 nan 8.230 nan 0.000 0.454 170 G N -0.550 108.244 108.800 -0.010 0.000 2.249 170 G HA2 -0.276 3.763 3.960 0.131 0.000 0.273 170 G HA3 -0.276 3.763 3.960 0.131 0.000 0.273 170 G C 0.984 175.874 174.900 -0.017 0.000 1.036 170 G CA 0.334 45.425 45.100 -0.015 0.000 0.824 170 G HN 0.557 nan 8.290 nan 0.000 0.504 171 G N -1.389 107.407 108.800 -0.007 0.000 3.233 171 G HA2 0.742 4.780 3.960 0.131 0.000 0.234 171 G HA3 0.742 4.780 3.960 0.131 0.000 0.234 171 G C 0.417 175.302 174.900 -0.024 0.000 1.137 171 G CA 1.359 46.455 45.100 -0.006 0.000 0.763 171 G HN 1.793 nan 8.290 nan 0.000 0.549 172 A N -0.275 122.512 122.820 -0.056 0.000 2.601 172 A HA 0.615 5.014 4.320 0.131 0.000 0.291 172 A C -2.327 175.158 177.584 -0.166 0.000 1.075 172 A CA -0.535 51.398 52.037 -0.173 0.000 0.671 172 A CB 1.811 20.569 19.000 -0.403 0.000 1.277 172 A HN -0.019 nan 8.150 nan 0.000 0.417 173 D N 0.385 120.664 120.400 -0.202 0.000 2.479 173 D HA 0.529 5.247 4.640 0.131 0.000 0.246 173 D C -0.560 175.714 176.300 -0.044 0.000 1.336 173 D CA -0.285 53.675 54.000 -0.066 0.000 0.967 173 D CB 0.726 41.499 40.800 -0.046 0.000 1.275 173 D HN 0.247 nan 8.370 nan 0.000 0.577 174 F N 1.978 122.035 119.950 0.178 0.000 2.220 174 F HA 0.146 4.751 4.527 0.131 0.000 0.290 174 F C 2.544 178.452 175.800 0.181 0.000 1.080 174 F CA 0.671 58.791 58.000 0.200 0.000 1.318 174 F CB -0.051 39.032 39.000 0.138 0.000 1.063 174 F HN 0.502 nan 8.300 nan 0.000 0.498 175 A N 0.656 123.662 122.820 0.311 0.000 1.908 175 A HA -0.205 4.193 4.320 0.131 0.000 0.218 175 A C 2.180 179.872 177.584 0.179 0.000 1.181 175 A CA 1.671 53.831 52.037 0.205 0.000 0.627 175 A CB -0.673 18.409 19.000 0.135 0.000 0.818 175 A HN 0.318 nan 8.150 nan 0.000 0.445 176 R N -0.774 119.823 120.500 0.160 0.000 2.189 176 R HA 0.073 4.491 4.340 0.131 0.000 0.218 176 R C 2.307 178.811 176.300 0.340 0.000 1.074 176 R CA 0.819 57.005 56.100 0.144 0.000 0.991 176 R CB -0.313 29.953 30.300 -0.056 0.000 0.883 176 R HN 0.525 nan 8.270 nan 0.000 0.457 177 A N 1.310 124.381 122.820 0.419 0.000 1.929 177 A HA -0.000 4.398 4.320 0.131 0.000 0.216 177 A C 2.343 180.059 177.584 0.220 0.000 1.176 177 A CA 1.336 53.567 52.037 0.324 0.000 0.628 177 A CB -0.363 18.802 19.000 0.275 0.000 0.816 177 A HN 0.329 nan 8.150 nan 0.000 0.444 178 A N 0.107 123.074 122.820 0.245 0.000 1.933 178 A HA -0.160 4.239 4.320 0.131 0.000 0.218 178 A C 2.120 179.785 177.584 0.134 0.000 1.175 178 A CA 1.946 54.105 52.037 0.203 0.000 0.628 178 A CB -0.417 18.700 19.000 0.195 0.000 0.814 178 A HN 0.569 nan 8.150 nan 0.000 0.444 179 K N -0.436 120.038 120.400 0.123 0.000 2.057 179 K HA -0.052 4.347 4.320 0.131 0.000 0.206 179 K C 1.675 178.308 176.600 0.055 0.000 1.050 179 K CA 1.584 57.921 56.287 0.082 0.000 0.935 179 K CB -0.173 32.374 32.500 0.079 0.000 0.715 179 K HN 0.214 nan 8.250 nan 0.000 0.439 180 V N 0.184 120.138 119.914 0.066 0.000 2.535 180 V HA -0.077 4.122 4.120 0.131 0.000 0.246 180 V C 1.481 177.512 176.094 -0.105 0.000 1.045 180 V CA 1.823 64.128 62.300 0.007 0.000 1.058 180 V CB 0.541 32.406 31.823 0.070 0.000 0.689 180 V HN 0.351 nan 8.190 nan 0.000 0.461 181 S N -2.152 113.462 115.700 -0.143 0.000 2.691 181 S HA 0.568 5.117 4.470 0.131 0.000 0.258 181 S C 0.583 175.117 174.600 -0.110 0.000 1.078 181 S CA 0.468 58.464 58.200 -0.341 0.000 1.000 181 S CB 1.751 64.400 63.200 -0.918 0.000 0.942 181 S HN 0.845 nan 8.310 nan 0.000 0.521 182 G N 1.898 110.759 108.800 0.103 0.000 2.353 182 G HA2 0.085 4.123 3.960 0.131 0.000 0.615 182 G HA3 0.085 4.123 3.960 0.131 0.000 0.615 182 G C -0.505 174.625 174.900 0.384 0.000 1.280 182 G CA -0.565 44.674 45.100 0.231 0.000 1.000 182 G HN 0.768 nan 8.290 nan 0.000 0.516 183 S N -0.464 115.436 115.700 0.334 0.000 2.579 183 S HA 0.552 5.100 4.470 0.131 0.000 0.275 183 S C 1.057 175.860 174.600 0.338 0.000 1.345 183 S CA 0.929 59.309 58.200 0.299 0.000 1.031 183 S CB 0.964 64.283 63.200 0.200 0.000 0.892 183 S HN 1.662 nan 8.310 nan 0.000 0.529 184 R N -0.823 119.809 120.500 0.219 0.000 3.770 184 R HA -0.156 4.263 4.340 0.131 0.000 0.305 184 R C -1.134 175.190 176.300 0.040 0.000 1.184 184 R CA 0.880 57.021 56.100 0.068 0.000 0.823 184 R CB -2.425 27.725 30.300 -0.251 0.000 1.285 184 R HN 0.643 nan 8.270 nan 0.000 0.499 185 F N -0.354 119.772 119.950 0.293 0.000 2.594 185 F HA 0.689 5.294 4.527 0.131 0.000 0.335 185 F C 0.383 176.285 175.800 0.170 0.000 1.058 185 F CA -0.712 57.354 58.000 0.109 0.000 0.981 185 F CB 1.382 40.388 39.000 0.011 0.000 1.289 185 F HN 0.030 nan 8.300 nan 0.000 0.490 186 Y N -1.504 118.939 120.300 0.238 0.000 2.677 186 Y HA 0.601 5.230 4.550 0.131 0.000 0.334 186 Y C -2.310 173.525 175.900 -0.107 0.000 1.196 186 Y CA -2.092 56.038 58.100 0.051 0.000 1.059 186 Y CB 0.677 39.104 38.460 -0.056 0.000 1.315 186 Y HN 0.430 nan 8.280 nan 0.000 0.455 187 Y N 1.637 121.975 120.300 0.064 0.000 2.352 187 Y HA 0.633 5.262 4.550 0.131 0.000 0.339 187 Y C -0.829 175.119 175.900 0.079 0.000 0.992 187 Y CA -0.824 57.300 58.100 0.040 0.000 1.100 187 Y CB 1.813 40.267 38.460 -0.009 0.000 1.192 187 Y HN 0.559 nan 8.280 nan 0.000 0.458 188 L N 4.590 125.975 121.223 0.270 0.000 2.317 188 L HA 0.612 5.030 4.340 0.131 0.000 0.281 188 L C -0.859 176.083 176.870 0.120 0.000 1.024 188 L CA -0.505 54.428 54.840 0.154 0.000 0.810 188 L CB 1.184 43.348 42.059 0.176 0.000 1.240 188 L HN 0.531 nan 8.230 nan 0.000 0.427 189 L N 3.104 124.364 121.223 0.063 0.000 2.309 189 L HA 0.578 4.997 4.340 0.131 0.000 0.261 189 L C 0.649 177.538 176.870 0.031 0.000 1.021 189 L CA -0.970 53.899 54.840 0.047 0.000 0.823 189 L CB 1.603 43.673 42.059 0.017 0.000 1.366 189 L HN 0.742 nan 8.230 nan 0.000 0.423 190 N N 0.667 119.380 118.700 0.021 0.000 1.099 190 N HA -0.327 4.491 4.740 0.131 0.000 0.125 190 N C 0.880 176.393 175.510 0.005 0.000 0.649 190 N CA 1.870 54.919 53.050 -0.001 0.000 0.865 190 N CB -0.571 37.889 38.487 -0.044 0.000 1.240 190 N HN 0.865 nan 8.380 nan 0.000 0.580 191 E N 0.528 120.677 120.200 -0.084 0.000 2.209 191 E HA -0.159 4.270 4.350 0.131 0.000 0.196 191 E C 1.673 178.327 176.600 0.091 0.000 0.993 191 E CA 1.310 57.636 56.400 -0.122 0.000 0.819 191 E CB -0.245 29.060 29.700 -0.658 0.000 0.745 191 E HN 0.512 nan 8.360 nan 0.000 0.477 192 I N 1.420 122.026 120.570 0.059 0.000 2.493 192 I HA -0.152 4.097 4.170 0.131 0.000 0.254 192 I C 2.456 178.650 176.117 0.128 0.000 1.160 192 I CA 0.555 61.916 61.300 0.103 0.000 1.445 192 I CB -0.883 37.154 38.000 0.062 0.000 1.086 192 I HN -0.028 nan 8.210 nan 0.000 0.433 193 V N 0.721 120.709 119.914 0.123 0.000 2.358 193 V HA -0.217 3.982 4.120 0.131 0.000 0.246 193 V C 2.437 178.627 176.094 0.159 0.000 1.047 193 V CA 1.281 63.664 62.300 0.137 0.000 1.035 193 V CB -0.302 31.594 31.823 0.122 0.000 0.658 193 V HN 0.174 nan 8.190 nan 0.000 0.452 194 I N -0.469 120.220 120.570 0.197 0.000 2.315 194 I HA -0.171 4.077 4.170 0.131 0.000 0.248 194 I C 2.151 178.389 176.117 0.202 0.000 1.117 194 I CA 1.252 62.687 61.300 0.225 0.000 1.404 194 I CB -0.661 37.556 38.000 0.361 0.000 1.071 194 I HN 0.245 nan 8.210 nan 0.000 0.419 195 L N 0.327 121.704 121.223 0.258 0.000 2.046 195 L HA -0.230 4.189 4.340 0.131 0.000 0.208 195 L C 2.197 179.135 176.870 0.114 0.000 1.077 195 L CA 1.949 56.903 54.840 0.190 0.000 0.747 195 L CB -0.937 41.264 42.059 0.235 0.000 0.896 195 L HN 0.322 nan 8.230 nan 0.000 0.432 196 D N -0.485 119.992 120.400 0.128 0.000 2.078 196 D HA -0.214 4.504 4.640 0.131 0.000 0.193 196 D C 2.192 178.555 176.300 0.105 0.000 0.990 196 D CA 1.856 55.932 54.000 0.127 0.000 0.827 196 D CB -0.097 40.805 40.800 0.169 0.000 0.975 196 D HN 0.432 nan 8.370 nan 0.000 0.451 197 L N 0.542 121.826 121.223 0.103 0.000 2.079 197 L HA -0.168 4.251 4.340 0.131 0.000 0.210 197 L C 2.832 179.708 176.870 0.009 0.000 1.081 197 L CA 1.195 56.069 54.840 0.057 0.000 0.752 197 L CB -0.630 41.471 42.059 0.070 0.000 0.896 197 L HN 0.039 nan 8.230 nan 0.000 0.433 198 A N 0.328 123.157 122.820 0.014 0.000 1.908 198 A HA -0.190 4.208 4.320 0.131 0.000 0.218 198 A C 2.273 179.746 177.584 -0.186 0.000 1.181 198 A CA 1.485 53.484 52.037 -0.064 0.000 0.627 198 A CB -0.715 18.286 19.000 0.001 0.000 0.818 198 A HN 0.359 nan 8.150 nan 0.000 0.445 199 L N -0.666 120.514 121.223 -0.073 0.000 2.083 199 L HA -0.195 4.223 4.340 0.131 0.000 0.209 199 L C 2.490 179.333 176.870 -0.045 0.000 1.083 199 L CA 1.171 55.989 54.840 -0.038 0.000 0.752 199 L CB -0.448 41.612 42.059 0.002 0.000 0.899 199 L HN 0.414 nan 8.230 nan 0.000 0.433 200 I N -1.057 119.481 120.570 -0.054 0.000 2.113 200 I HA -0.276 3.973 4.170 0.131 0.000 0.238 200 I C 2.779 178.823 176.117 -0.122 0.000 1.070 200 I CA 0.934 62.195 61.300 -0.066 0.000 1.332 200 I CB -0.316 37.655 38.000 -0.049 0.000 1.044 200 I HN 0.215 nan 8.210 nan 0.000 0.402 201 R N 0.393 120.792 120.500 -0.168 0.000 2.083 201 R HA -0.210 4.208 4.340 0.131 0.000 0.237 201 R C 2.189 178.285 176.300 -0.340 0.000 1.137 201 R CA 1.594 57.570 56.100 -0.207 0.000 0.951 201 R CB -1.310 28.888 30.300 -0.170 0.000 0.851 201 R HN 0.322 nan 8.270 nan 0.000 0.434 202 F N 1.162 120.626 119.950 -0.810 0.000 2.046 202 F HA -0.221 4.385 4.527 0.131 0.000 0.297 202 F C 2.187 177.833 175.800 -0.256 0.000 1.123 202 F CA 1.604 59.229 58.000 -0.626 0.000 1.199 202 F CB -0.862 37.792 39.000 -0.578 0.000 0.972 202 F HN 0.056 nan 8.300 nan 0.000 0.474 203 A N 0.700 123.242 122.820 -0.463 0.000 1.873 203 A HA -0.210 4.189 4.320 0.131 0.000 0.218 203 A C 2.178 179.557 177.584 -0.340 0.000 1.193 203 A CA 1.975 53.723 52.037 -0.483 0.000 0.629 203 A CB -1.462 17.391 19.000 -0.244 0.000 0.826 203 A HN 0.489 nan 8.150 nan 0.000 0.447 204 L N 0.184 121.281 121.223 -0.209 0.000 2.013 204 L HA -0.222 4.196 4.340 0.131 0.000 0.212 204 L C 1.918 178.728 176.870 -0.100 0.000 1.073 204 L CA 2.475 57.244 54.840 -0.118 0.000 0.753 204 L CB -0.976 41.045 42.059 -0.063 0.000 0.890 204 L HN 0.394 nan 8.230 nan 0.000 0.432 205 D N -1.212 119.132 120.400 -0.093 0.000 2.092 205 D HA -0.192 4.526 4.640 0.131 0.000 0.193 205 D C 2.389 178.645 176.300 -0.072 0.000 0.994 205 D CA 1.011 54.999 54.000 -0.020 0.000 0.828 205 D CB -0.041 40.821 40.800 0.104 0.000 0.963 205 D HN 0.063 nan 8.370 nan 0.000 0.450 206 R N 0.148 120.525 120.500 -0.204 0.000 2.081 206 R HA -0.012 4.406 4.340 0.131 0.000 0.235 206 R C 2.200 178.400 176.300 -0.167 0.000 1.131 206 R CA 0.501 56.473 56.100 -0.214 0.000 0.960 206 R CB -0.668 29.387 30.300 -0.408 0.000 0.856 206 R HN 0.165 nan 8.270 nan 0.000 0.436 207 L N 0.165 121.254 121.223 -0.223 0.000 2.093 207 L HA -0.108 4.310 4.340 0.131 0.000 0.208 207 L C 2.173 179.038 176.870 -0.010 0.000 1.085 207 L CA 1.582 56.263 54.840 -0.264 0.000 0.755 207 L CB -0.774 41.036 42.059 -0.414 0.000 0.904 207 L HN 0.265 nan 8.230 nan 0.000 0.435 208 I N -0.094 120.489 120.570 0.021 0.000 2.226 208 I HA -0.305 3.943 4.170 0.131 0.000 0.245 208 I C 2.328 178.503 176.117 0.097 0.000 1.100 208 I CA 1.150 62.506 61.300 0.094 0.000 1.374 208 I CB -0.134 37.903 38.000 0.062 0.000 1.057 208 I HN 0.329 nan 8.210 nan 0.000 0.413 209 E N 0.882 121.115 120.200 0.056 0.000 2.153 209 E HA -0.220 4.209 4.350 0.131 0.000 0.194 209 E C 1.607 178.264 176.600 0.095 0.000 0.988 209 E CA 0.958 57.394 56.400 0.060 0.000 0.811 209 E CB -0.085 29.636 29.700 0.034 0.000 0.746 209 E HN 0.449 nan 8.360 nan 0.000 0.466 210 K N -0.314 120.166 120.400 0.132 0.000 2.522 210 K HA 0.072 4.470 4.320 0.131 0.000 0.194 210 K C 0.733 177.533 176.600 0.333 0.000 1.026 210 K CA 0.445 56.864 56.287 0.220 0.000 1.119 210 K CB 0.576 33.212 32.500 0.226 0.000 0.856 210 K HN 0.262 nan 8.250 nan 0.000 0.513 211 G N 1.059 110.014 108.800 0.257 0.000 2.141 211 G HA2 -0.231 3.807 3.960 0.131 0.000 0.231 211 G HA3 -0.231 3.807 3.960 0.131 0.000 0.231 211 G C -0.250 174.696 174.900 0.077 0.000 0.984 211 G CA -0.578 44.610 45.100 0.148 0.000 0.660 211 G HN 0.153 nan 8.290 nan 0.000 0.525 212 F N 2.440 122.385 119.950 -0.008 0.000 2.410 212 F HA 0.513 5.119 4.527 0.131 0.000 0.348 212 F C 1.372 177.173 175.800 0.002 0.000 1.106 212 F CA -0.113 57.873 58.000 -0.024 0.000 1.163 212 F CB 1.249 40.250 39.000 0.001 0.000 1.129 212 F HN 0.110 nan 8.300 nan 0.000 0.516 213 T N 3.377 117.991 114.554 0.098 0.000 2.779 213 T HA 0.286 4.715 4.350 0.131 0.000 0.296 213 T C -2.579 172.257 174.700 0.228 0.000 0.938 213 T CA -1.802 60.378 62.100 0.134 0.000 1.119 213 T CB 0.563 69.492 68.868 0.102 0.000 0.891 213 T HN 0.248 nan 8.240 nan 0.000 0.526 214 P HA 0.356 nan 4.420 nan 0.000 0.275 214 P C -0.629 176.745 177.300 0.122 0.000 1.227 214 P CA -0.431 62.754 63.100 0.142 0.000 0.781 214 P CB 1.353 33.108 31.700 0.091 0.000 0.906 215 V N 4.030 124.003 119.914 0.099 0.000 2.932 215 V HA 0.503 4.701 4.120 0.131 0.000 0.307 215 V C -1.266 174.843 176.094 0.025 0.000 1.147 215 V CA -1.042 61.283 62.300 0.042 0.000 0.951 215 V CB 2.047 33.865 31.823 -0.009 0.000 1.031 215 V HN 0.332 nan 8.190 nan 0.000 0.426 216 I N 8.503 129.076 120.570 0.005 0.000 2.359 216 I HA 0.467 4.716 4.170 0.131 0.000 0.284 216 I C -1.944 174.148 176.117 -0.041 0.000 1.018 216 I CA -1.474 59.840 61.300 0.022 0.000 1.173 216 I CB 1.960 39.966 38.000 0.010 0.000 1.326 216 I HN 0.648 nan 8.210 nan 0.000 0.462 217 P HA 0.491 nan 4.420 nan 0.000 0.284 217 P C -2.767 174.448 177.300 -0.142 0.000 1.292 217 P CA -1.789 61.270 63.100 -0.070 0.000 0.800 217 P CB 0.091 31.773 31.700 -0.031 0.000 1.188 218 P HA 0.169 nan 4.420 nan 0.000 0.274 218 P C 0.007 177.325 177.300 0.031 0.000 1.231 218 P CA 0.237 63.242 63.100 -0.158 0.000 0.790 218 P CB 0.124 31.777 31.700 -0.078 0.000 0.951 219 Y N -0.093 120.222 120.300 0.025 0.000 2.478 219 Y HA 0.260 4.888 4.550 0.130 0.000 0.261 219 Y C 0.934 176.872 175.900 0.063 0.000 1.127 219 Y CA -0.191 57.955 58.100 0.076 0.000 1.288 219 Y CB 0.408 38.944 38.460 0.127 0.000 1.084 219 Y HN 0.148 nan 8.280 nan 0.000 0.530 220 M N 1.395 121.088 119.600 0.156 0.000 2.259 220 M HA 0.462 5.020 4.480 0.131 0.000 0.304 220 M C -0.985 175.369 176.300 0.091 0.000 1.019 220 M CA -0.877 54.483 55.300 0.101 0.000 0.922 220 M CB 2.431 35.053 32.600 0.037 0.000 1.600 220 M HN -0.149 nan 8.290 nan 0.000 0.433 221 V N 0.386 120.379 119.914 0.131 0.000 3.141 221 V HA 0.721 4.920 4.120 0.131 0.000 0.312 221 V C -0.664 175.541 176.094 0.186 0.000 1.157 221 V CA -1.186 61.171 62.300 0.095 0.000 1.041 221 V CB 2.009 33.843 31.823 0.018 0.000 1.071 221 V HN 0.912 nan 8.190 nan 0.000 0.441 222 R N 0.465 121.035 120.500 0.116 0.000 2.594 222 R HA 0.378 4.796 4.340 0.131 0.000 0.272 222 R C 1.625 178.012 176.300 0.145 0.000 1.074 222 R CA 0.287 56.519 56.100 0.220 0.000 1.105 222 R CB 0.518 30.992 30.300 0.291 0.000 1.008 222 R HN 0.856 nan 8.270 nan 0.000 0.472 223 R N 3.058 123.707 120.500 0.249 0.000 2.133 223 R HA -0.243 4.175 4.340 0.131 0.000 0.247 223 R C 1.791 178.108 176.300 0.027 0.000 1.151 223 R CA 2.405 58.451 56.100 -0.089 0.000 0.971 223 R CB -0.452 29.837 30.300 -0.018 0.000 0.866 223 R HN 0.750 nan 8.270 nan 0.000 0.447 224 F N -0.164 119.812 119.950 0.042 0.000 2.216 224 F HA -0.142 4.466 4.527 0.134 0.000 0.300 224 F C 1.945 177.790 175.800 0.076 0.000 1.085 224 F CA 1.076 59.114 58.000 0.063 0.000 1.326 224 F CB -0.871 38.163 39.000 0.057 0.000 1.027 224 F HN -0.085 nan 8.300 nan 0.000 0.497 225 V N 0.096 119.443 119.914 -0.945 0.000 2.809 225 V HA -0.097 4.102 4.120 0.131 0.000 0.256 225 V C 2.144 178.054 176.094 -0.305 0.000 1.080 225 V CA 1.923 63.822 62.300 -0.668 0.000 1.102 225 V CB -0.407 30.997 31.823 -0.698 0.000 0.705 225 V HN 0.360 nan 8.190 nan 0.000 0.475 226 E N 1.321 121.389 120.200 -0.220 0.000 2.076 226 E HA -0.122 4.306 4.350 0.131 0.000 0.190 226 E C 2.264 178.766 176.600 -0.163 0.000 0.979 226 E CA 1.603 57.861 56.400 -0.238 0.000 0.807 226 E CB -0.272 29.274 29.700 -0.256 0.000 0.761 226 E HN 1.005 nan 8.360 nan 0.000 0.454 227 E N -0.228 120.035 120.200 0.104 0.000 2.427 227 E HA -0.013 4.415 4.350 0.131 0.000 0.196 227 E C 1.733 178.397 176.600 0.106 0.000 1.028 227 E CA 0.908 57.394 56.400 0.142 0.000 0.864 227 E CB -0.118 29.829 29.700 0.413 0.000 0.813 227 E HN 0.104 nan 8.360 nan 0.000 0.514 228 G N 0.715 109.563 108.800 0.079 0.000 2.777 228 G HA2 -0.066 3.973 3.960 0.131 0.000 0.211 228 G HA3 -0.066 3.973 3.960 0.131 0.000 0.211 228 G C 1.409 176.271 174.900 -0.063 0.000 1.149 228 G CA 0.273 45.409 45.100 0.059 0.000 0.785 228 G HN 0.222 nan 8.290 nan 0.000 0.536 229 S N -0.644 114.963 115.700 -0.154 0.000 2.506 229 S HA 0.191 4.740 4.470 0.131 0.000 0.219 229 S C 1.048 175.588 174.600 -0.099 0.000 1.031 229 S CA 0.700 58.773 58.200 -0.210 0.000 0.911 229 S CB 0.556 63.356 63.200 -0.665 0.000 0.812 229 S HN 0.610 nan 8.310 nan 0.000 0.497 230 T N -0.175 114.328 114.554 -0.085 0.000 2.647 230 T HA 0.546 4.974 4.350 0.131 0.000 0.295 230 T C -0.532 174.202 174.700 0.056 0.000 1.126 230 T CA -0.726 61.374 62.100 -0.000 0.000 1.040 230 T CB 1.151 69.949 68.868 -0.116 0.000 1.472 230 T HN 0.087 nan 8.240 nan 0.000 0.500 231 S N -0.243 115.440 115.700 -0.028 0.000 2.610 231 S HA 0.471 5.019 4.470 0.131 0.000 0.273 231 S C 0.464 174.999 174.600 -0.107 0.000 1.274 231 S CA -0.791 57.371 58.200 -0.063 0.000 1.023 231 S CB -0.017 63.021 63.200 -0.270 0.000 0.962 231 S HN 0.480 nan 8.310 nan 0.000 0.523 232 F N 1.035 121.091 119.950 0.178 0.000 2.307 232 F HA -0.024 4.580 4.527 0.128 0.000 0.301 232 F C 2.214 178.137 175.800 0.205 0.000 1.076 232 F CA 1.216 59.383 58.000 0.279 0.000 1.383 232 F CB -0.958 38.161 39.000 0.198 0.000 1.055 232 F HN 0.624 nan 8.300 nan 0.000 0.526 233 E N 0.020 120.323 120.200 0.171 0.000 2.204 233 E HA -0.196 4.232 4.350 0.131 0.000 0.195 233 E C 1.682 178.317 176.600 0.057 0.000 0.990 233 E CA 1.287 57.736 56.400 0.082 0.000 0.821 233 E CB -0.345 29.324 29.700 -0.051 0.000 0.750 233 E HN 0.261 nan 8.360 nan 0.000 0.477 234 D N -0.294 120.093 120.400 -0.021 0.000 2.182 234 D HA -0.151 4.567 4.640 0.131 0.000 0.201 234 D C 1.197 177.429 176.300 -0.113 0.000 0.986 234 D CA 0.773 54.709 54.000 -0.106 0.000 0.847 234 D CB -0.187 40.494 40.800 -0.198 0.000 0.942 234 D HN 0.200 nan 8.370 nan 0.000 0.467 235 F N 0.704 120.695 119.950 0.069 0.000 2.269 235 F HA -0.067 4.538 4.527 0.130 0.000 0.301 235 F C 2.402 178.248 175.800 0.076 0.000 1.082 235 F CA 0.897 58.953 58.000 0.094 0.000 1.360 235 F CB 0.059 39.134 39.000 0.125 0.000 1.041 235 F HN -0.009 nan 8.300 nan 0.000 0.512 236 E N -0.136 120.188 120.200 0.208 0.000 2.127 236 E HA -0.120 4.309 4.350 0.131 0.000 0.191 236 E C 1.313 177.946 176.600 0.055 0.000 0.964 236 E CA 0.973 57.451 56.400 0.130 0.000 0.832 236 E CB 0.151 29.920 29.700 0.114 0.000 0.790 236 E HN 0.238 nan 8.360 nan 0.000 0.465 237 D N -0.265 120.149 120.400 0.024 0.000 2.262 237 D HA -0.075 4.643 4.640 0.131 0.000 0.212 237 D C 1.763 178.032 176.300 -0.051 0.000 0.964 237 D CA 1.075 55.068 54.000 -0.011 0.000 0.875 237 D CB 0.759 41.553 40.800 -0.010 0.000 0.996 237 D HN 0.247 nan 8.370 nan 0.000 0.497 238 V N -1.060 118.812 119.914 -0.071 0.000 3.219 238 V HA 0.294 4.493 4.120 0.131 0.000 0.240 238 V C 0.626 176.630 176.094 -0.150 0.000 1.222 238 V CA -0.121 62.121 62.300 -0.097 0.000 1.181 238 V CB 0.379 32.168 31.823 -0.056 0.000 0.941 238 V HN -0.128 nan 8.190 nan 0.000 0.471 239 I N 1.625 122.129 120.570 -0.109 0.000 2.371 239 I HA 0.334 4.583 4.170 0.131 0.000 0.290 239 I C -0.712 175.438 176.117 0.054 0.000 1.028 239 I CA -0.507 60.778 61.300 -0.025 0.000 1.345 239 I CB 0.703 38.666 38.000 -0.062 0.000 1.407 239 I HN 0.191 nan 8.210 nan 0.000 0.501 240 Y N 5.859 126.255 120.300 0.160 0.000 2.313 240 Y HA 0.336 4.964 4.550 0.131 0.000 0.332 240 Y C 0.377 176.338 175.900 0.101 0.000 1.071 240 Y CA -0.329 57.838 58.100 0.111 0.000 1.169 240 Y CB 0.931 39.415 38.460 0.039 0.000 1.192 240 Y HN 0.443 nan 8.280 nan 0.000 0.487 241 K N 2.708 123.228 120.400 0.199 0.000 2.156 241 K HA 0.645 5.044 4.320 0.131 0.000 0.254 241 K C -1.134 175.381 176.600 -0.141 0.000 0.950 241 K CA -0.934 55.269 56.287 -0.141 0.000 0.849 241 K CB 1.484 33.877 32.500 -0.178 0.000 1.100 241 K HN 0.563 nan 8.250 nan 0.000 0.434 242 V N 1.586 121.350 119.914 -0.250 0.000 2.509 242 V HA 0.320 4.519 4.120 0.131 0.000 0.284 242 V C -0.160 175.847 176.094 -0.146 0.000 1.047 242 V CA -0.505 61.696 62.300 -0.166 0.000 0.952 242 V CB 1.306 33.035 31.823 -0.156 0.000 0.988 242 V HN 0.936 nan 8.190 nan 0.000 0.469 243 E N 3.361 123.503 120.200 -0.097 0.000 2.481 243 E HA 0.017 4.445 4.350 0.131 0.000 0.263 243 E C 0.144 176.703 176.600 -0.068 0.000 0.992 243 E CA 0.915 57.272 56.400 -0.072 0.000 0.938 243 E CB 0.164 29.832 29.700 -0.054 0.000 0.933 243 E HN 0.959 nan 8.360 nan 0.000 0.453 244 D N 2.198 122.566 120.400 -0.053 0.000 2.792 244 D HA -0.196 4.523 4.640 0.131 0.000 0.231 244 D C -0.646 175.629 176.300 -0.041 0.000 1.160 244 D CA 1.263 55.239 54.000 -0.040 0.000 0.697 244 D CB -0.677 40.103 40.800 -0.033 0.000 1.070 244 D HN 0.389 nan 8.370 nan 0.000 0.426 245 E N -0.443 119.722 120.200 -0.059 0.000 2.413 245 E HA 0.269 4.698 4.350 0.131 0.000 0.277 245 E C -0.696 175.876 176.600 -0.047 0.000 0.958 245 E CA -0.661 55.711 56.400 -0.046 0.000 0.779 245 E CB 1.212 30.878 29.700 -0.057 0.000 1.278 245 E HN -0.108 nan 8.360 nan 0.000 0.456 246 D N 1.831 122.243 120.400 0.020 0.000 2.767 246 D HA 0.325 5.044 4.640 0.131 0.000 0.241 246 D C -1.015 175.362 176.300 0.128 0.000 1.187 246 D CA -0.005 54.064 54.000 0.115 0.000 0.999 246 D CB -0.554 40.342 40.800 0.161 0.000 1.042 246 D HN 0.229 nan 8.370 nan 0.000 0.510 247 L N 2.211 123.400 121.223 -0.056 0.000 2.436 247 L HA 0.447 4.866 4.340 0.131 0.000 0.268 247 L C -1.266 175.438 176.870 -0.276 0.000 0.974 247 L CA -1.042 53.785 54.840 -0.021 0.000 0.826 247 L CB 1.824 43.859 42.059 -0.041 0.000 1.291 247 L HN 0.050 nan 8.230 nan 0.000 0.406 248 Y N 2.433 122.784 120.300 0.085 0.000 2.425 248 Y HA 0.489 5.118 4.550 0.132 0.000 0.344 248 Y C -0.168 175.782 175.900 0.083 0.000 0.969 248 Y CA -0.754 57.413 58.100 0.113 0.000 1.052 248 Y CB 1.944 40.505 38.460 0.169 0.000 1.215 248 Y HN 0.306 nan 8.280 nan 0.000 0.451 249 L N 5.097 126.426 121.223 0.177 0.000 2.410 249 L HA 0.315 4.734 4.340 0.131 0.000 0.273 249 L C 0.325 177.347 176.870 0.254 0.000 1.152 249 L CA -0.460 54.447 54.840 0.112 0.000 0.855 249 L CB 0.288 42.284 42.059 -0.105 0.000 1.129 249 L HN 0.588 nan 8.230 nan 0.000 0.463 250 I N 2.303 123.031 120.570 0.263 0.000 2.634 250 I HA 0.192 4.440 4.170 0.131 0.000 0.284 250 I C -1.710 174.482 176.117 0.125 0.000 1.124 250 I CA -1.394 60.015 61.300 0.181 0.000 1.417 250 I CB 0.665 38.742 38.000 0.128 0.000 1.396 250 I HN 0.446 nan 8.210 nan 0.000 0.571 251 P HA 0.081 nan 4.420 nan 0.000 0.261 251 P C 0.229 177.376 177.300 -0.255 0.000 1.268 251 P CA 0.439 63.470 63.100 -0.114 0.000 0.833 251 P CB 0.429 32.073 31.700 -0.094 0.000 1.231 252 T N -2.673 111.694 114.554 -0.311 0.000 3.033 252 T HA 0.437 4.865 4.350 0.131 0.000 0.362 252 T C 0.404 174.987 174.700 -0.195 0.000 1.723 252 T CA 0.117 62.057 62.100 -0.267 0.000 1.110 252 T CB 0.410 69.126 68.868 -0.253 0.000 1.515 252 T HN -0.179 nan 8.240 nan 0.000 0.484 253 A N 1.961 124.721 122.820 -0.101 0.000 2.070 253 A HA 0.040 4.438 4.320 0.131 0.000 0.220 253 A C 1.935 179.504 177.584 -0.026 0.000 1.159 253 A CA 2.068 54.082 52.037 -0.038 0.000 0.656 253 A CB -0.852 18.144 19.000 -0.007 0.000 0.800 253 A HN 0.946 nan 8.150 nan 0.000 0.453 254 E N -0.373 119.837 120.200 0.016 0.000 2.065 254 E HA -0.332 4.097 4.350 0.131 0.000 0.201 254 E C 1.802 178.498 176.600 0.159 0.000 1.016 254 E CA 1.930 58.434 56.400 0.174 0.000 0.818 254 E CB -0.285 29.542 29.700 0.212 0.000 0.749 254 E HN 0.755 nan 8.360 nan 0.000 0.453 255 H N -0.041 119.023 119.070 -0.010 0.000 2.290 255 H HA -0.083 4.553 4.556 0.132 0.000 0.298 255 H C -0.653 174.598 175.328 -0.129 0.000 1.087 255 H CA 1.705 57.721 56.048 -0.053 0.000 1.291 255 H CB -1.871 27.861 29.762 -0.049 0.000 1.369 255 H HN 0.405 nan 8.280 nan 0.000 0.492 256 P HA -0.093 nan 4.420 nan 0.000 0.221 256 P C 1.609 178.780 177.300 -0.215 0.000 1.150 256 P CA 0.778 63.824 63.100 -0.090 0.000 0.800 256 P CB 0.127 31.801 31.700 -0.043 0.000 0.787 257 L N 0.017 121.054 121.223 -0.310 0.000 2.141 257 L HA -0.031 4.387 4.340 0.131 0.000 0.209 257 L C 2.613 179.016 176.870 -0.778 0.000 1.094 257 L CA 1.591 56.079 54.840 -0.587 0.000 0.763 257 L CB -1.925 39.710 42.059 -0.706 0.000 0.908 257 L HN -0.046 nan 8.230 nan 0.000 0.437 258 A N -1.119 121.307 122.820 -0.657 0.000 1.935 258 A HA 0.083 4.482 4.320 0.131 0.000 0.214 258 A C 2.314 179.878 177.584 -0.033 0.000 1.178 258 A CA 1.061 52.915 52.037 -0.306 0.000 0.640 258 A CB -1.014 18.017 19.000 0.052 0.000 0.825 258 A HN 0.397 nan 8.150 nan 0.000 0.447 259 G N -0.607 108.134 108.800 -0.097 0.000 2.471 259 G HA2 -0.194 3.844 3.960 0.131 0.000 0.219 259 G HA3 -0.194 3.844 3.960 0.131 0.000 0.219 259 G C 1.497 176.373 174.900 -0.039 0.000 1.125 259 G CA 0.990 46.051 45.100 -0.065 0.000 0.775 259 G HN 0.488 nan 8.290 nan 0.000 0.548 260 M N 0.031 119.542 119.600 -0.148 0.000 2.143 260 M HA -0.160 4.399 4.480 0.131 0.000 0.258 260 M C 1.276 177.371 176.300 -0.340 0.000 1.071 260 M CA 1.422 56.544 55.300 -0.298 0.000 1.088 260 M CB -0.102 32.188 32.600 -0.517 0.000 1.360 260 M HN 0.225 nan 8.290 nan 0.000 0.404 261 H N -0.423 118.690 119.070 0.072 0.000 2.475 261 H HA 0.408 5.042 4.556 0.130 0.000 0.276 261 H C -0.093 175.326 175.328 0.152 0.000 1.126 261 H CA 0.155 56.248 56.048 0.075 0.000 1.023 261 H CB -0.421 29.330 29.762 -0.018 0.000 1.669 261 H HN 0.369 nan 8.280 nan 0.000 0.573 262 A N 0.965 123.935 122.820 0.250 0.000 2.540 262 A HA 0.043 4.441 4.320 0.131 0.000 0.239 262 A C 0.685 178.402 177.584 0.222 0.000 1.061 262 A CA 0.164 52.367 52.037 0.276 0.000 0.758 262 A CB -0.385 18.846 19.000 0.385 0.000 0.991 262 A HN 0.762 nan 8.150 nan 0.000 0.502 263 N N 0.410 119.229 118.700 0.199 0.000 2.756 263 N HA -0.145 4.673 4.740 0.131 0.000 0.248 263 N C -0.774 174.808 175.510 0.120 0.000 1.062 263 N CA 1.192 54.325 53.050 0.138 0.000 0.696 263 N CB -0.863 37.678 38.487 0.091 0.000 0.946 263 N HN 0.865 nan 8.380 nan 0.000 0.548 264 E N 0.126 120.409 120.200 0.138 0.000 2.343 264 E HA 0.551 4.980 4.350 0.131 0.000 0.270 264 E C -0.529 176.122 176.600 0.085 0.000 0.895 264 E CA -0.829 55.634 56.400 0.106 0.000 0.767 264 E CB 2.085 31.861 29.700 0.127 0.000 1.248 264 E HN 0.096 nan 8.360 nan 0.000 0.440 265 I N 3.066 123.666 120.570 0.050 0.000 2.390 265 I HA 0.230 4.478 4.170 0.131 0.000 0.283 265 I C -0.321 175.818 176.117 0.037 0.000 1.016 265 I CA -0.396 60.927 61.300 0.037 0.000 1.151 265 I CB 0.630 38.629 38.000 -0.002 0.000 1.293 265 I HN 0.267 nan 8.210 nan 0.000 0.458 266 L N 4.788 126.050 121.223 0.065 0.000 2.472 266 L HA 0.221 4.640 4.340 0.131 0.000 0.260 266 L C 0.548 177.457 176.870 0.066 0.000 1.209 266 L CA -0.124 54.728 54.840 0.019 0.000 0.817 266 L CB 0.406 42.445 42.059 -0.032 0.000 1.106 266 L HN 0.542 nan 8.230 nan 0.000 0.479 267 D N 0.796 121.210 120.400 0.022 0.000 2.313 267 D HA 0.094 4.813 4.640 0.131 0.000 0.239 267 D C 0.973 177.317 176.300 0.073 0.000 1.142 267 D CA -0.127 53.895 54.000 0.036 0.000 0.847 267 D CB 1.969 42.771 40.800 0.003 0.000 1.082 267 D HN 0.665 nan 8.370 nan 0.000 0.480 268 G N 4.133 113.029 108.800 0.160 0.000 2.499 268 G HA2 -0.265 3.773 3.960 0.131 0.000 0.221 268 G HA3 -0.265 3.773 3.960 0.131 0.000 0.221 268 G C 1.474 176.425 174.900 0.086 0.000 1.109 268 G CA 0.443 45.674 45.100 0.218 0.000 0.749 268 G HN 0.414 nan 8.290 nan 0.000 0.568 269 K N 0.748 121.176 120.400 0.047 0.000 2.362 269 K HA -0.019 4.380 4.320 0.131 0.000 0.200 269 K C 1.696 178.291 176.600 -0.007 0.000 1.046 269 K CA 0.746 57.045 56.287 0.020 0.000 0.952 269 K CB -0.073 32.434 32.500 0.011 0.000 0.753 269 K HN 0.334 nan 8.250 nan 0.000 0.466 270 D N 0.134 120.517 120.400 -0.028 0.000 2.216 270 D HA -0.036 4.683 4.640 0.131 0.000 0.208 270 D C 0.466 176.703 176.300 -0.104 0.000 0.960 270 D CA 0.018 53.974 54.000 -0.072 0.000 0.861 270 D CB 0.047 40.788 40.800 -0.098 0.000 0.985 270 D HN -0.018 nan 8.370 nan 0.000 0.493 271 L N 3.064 124.226 121.223 -0.101 0.000 2.573 271 L HA 0.025 4.443 4.340 0.131 0.000 0.290 271 L C -1.776 175.044 176.870 -0.083 0.000 1.247 271 L CA -0.275 54.486 54.840 -0.132 0.000 0.876 271 L CB -0.576 41.388 42.059 -0.158 0.000 1.123 271 L HN -0.025 nan 8.230 nan 0.000 0.505 272 P HA 0.215 nan 4.420 nan 0.000 0.284 272 P C -1.038 176.058 177.300 -0.340 0.000 1.253 272 P CA -0.561 62.390 63.100 -0.248 0.000 0.800 272 P CB 0.891 32.358 31.700 -0.389 0.000 0.961 273 L N 3.662 124.691 121.223 -0.325 0.000 2.281 273 L HA 0.347 4.766 4.340 0.131 0.000 0.285 273 L C 0.321 176.857 176.870 -0.556 0.000 1.074 273 L CA -0.534 54.038 54.840 -0.446 0.000 0.817 273 L CB 0.215 42.021 42.059 -0.422 0.000 1.168 273 L HN 0.219 nan 8.230 nan 0.000 0.434 274 L N 4.742 125.488 121.223 -0.795 0.000 2.298 274 L HA 0.452 4.870 4.340 0.131 0.000 0.284 274 L C -0.994 175.491 176.870 -0.641 0.000 1.013 274 L CA -0.557 53.745 54.840 -0.897 0.000 0.824 274 L CB 0.696 41.863 42.059 -1.486 0.000 1.221 274 L HN 0.381 nan 8.230 nan 0.000 0.418 275 Y N 2.213 122.589 120.300 0.126 0.000 2.429 275 Y HA 0.565 5.193 4.550 0.130 0.000 0.342 275 Y C -0.094 176.052 175.900 0.410 0.000 1.004 275 Y CA -1.011 57.242 58.100 0.254 0.000 1.075 275 Y CB 2.344 40.927 38.460 0.205 0.000 1.214 275 Y HN 0.208 nan 8.280 nan 0.000 0.455 276 V N 3.442 123.636 119.914 0.467 0.000 2.380 276 V HA 0.843 5.041 4.120 0.131 0.000 0.286 276 V C -0.238 175.960 176.094 0.174 0.000 1.015 276 V CA -0.187 62.275 62.300 0.270 0.000 0.834 276 V CB 0.536 32.446 31.823 0.145 0.000 1.009 276 V HN 0.873 nan 8.190 nan 0.000 0.428 277 G N 4.917 113.797 108.800 0.133 0.000 2.434 277 G HA2 0.670 4.708 3.960 0.131 0.000 0.330 277 G HA3 0.670 4.708 3.960 0.131 0.000 0.330 277 G C -1.060 173.865 174.900 0.041 0.000 1.155 277 G CA -0.598 44.547 45.100 0.074 0.000 0.917 277 G HN 0.968 nan 8.290 nan 0.000 0.493 278 V N 0.217 120.150 119.914 0.032 0.000 2.735 278 V HA 0.860 5.059 4.120 0.131 0.000 0.310 278 V C -0.021 176.080 176.094 0.010 0.000 1.061 278 V CA -0.470 61.830 62.300 0.000 0.000 0.913 278 V CB 1.191 33.008 31.823 -0.011 0.000 1.005 278 V HN 1.394 nan 8.190 nan 0.000 0.428 279 S N 3.834 119.482 115.700 -0.087 0.000 2.614 279 S HA 0.597 5.146 4.470 0.131 0.000 0.280 279 S C -3.433 170.934 174.600 -0.388 0.000 1.111 279 S CA -0.913 57.159 58.200 -0.214 0.000 0.847 279 S CB 2.276 65.430 63.200 -0.076 0.000 1.079 279 S HN 0.556 nan 8.310 nan 0.000 0.452 280 P HA 0.571 nan 4.420 nan 0.000 0.276 280 P C -0.683 176.140 177.300 -0.794 0.000 1.261 280 P CA -0.446 62.335 63.100 -0.532 0.000 0.800 280 P CB 0.422 31.809 31.700 -0.523 0.000 1.066 281 C N 0.637 119.260 119.300 -1.129 0.000 2.547 281 C HA 0.636 5.174 4.460 0.131 0.000 0.313 281 C C -0.602 173.698 174.990 -1.151 0.000 1.191 281 C CA -0.324 58.037 59.018 -1.096 0.000 1.474 281 C CB 0.314 27.179 27.740 -1.460 0.000 2.081 281 C HN 0.412 nan 8.230 nan 0.000 0.476 282 F N 2.881 122.725 119.950 -0.177 0.000 2.493 282 F HA 0.724 5.329 4.527 0.130 0.000 0.329 282 F C 0.497 176.383 175.800 0.143 0.000 1.126 282 F CA -0.678 57.365 58.000 0.072 0.000 0.937 282 F CB 1.166 40.276 39.000 0.184 0.000 1.146 282 F HN 0.371 nan 8.300 nan 0.000 0.442 283 R N 2.357 123.064 120.500 0.345 0.000 2.651 283 R HA 0.394 4.813 4.340 0.131 0.000 0.278 283 R C -0.117 176.248 176.300 0.109 0.000 1.010 283 R CA -0.945 55.243 56.100 0.147 0.000 0.896 283 R CB 2.227 32.603 30.300 0.128 0.000 1.211 283 R HN 0.627 nan 8.270 nan 0.000 0.456 284 K N 1.004 121.241 120.400 -0.271 0.000 2.148 284 K HA -0.074 4.324 4.320 0.131 0.000 0.204 284 K C -0.268 176.403 176.600 0.118 0.000 1.050 284 K CA 0.688 56.806 56.287 -0.282 0.000 0.942 284 K CB 0.155 32.401 32.500 -0.423 0.000 0.724 284 K HN 0.535 nan 8.250 nan 0.000 0.446 285 E N -1.011 119.214 120.200 0.041 0.000 2.269 285 E HA -0.262 4.166 4.350 0.131 0.000 0.223 285 E C 0.619 177.249 176.600 0.050 0.000 1.244 285 E CA 0.650 57.065 56.400 0.025 0.000 0.713 285 E CB -1.696 27.983 29.700 -0.034 0.000 1.178 285 E HN 0.470 nan 8.360 nan 0.000 0.370 286 A N 0.163 123.001 122.820 0.030 0.000 1.877 286 A HA -0.074 4.325 4.320 0.131 0.000 0.216 286 A C 2.412 180.017 177.584 0.036 0.000 1.186 286 A CA 2.087 54.148 52.037 0.040 0.000 0.620 286 A CB -0.774 18.238 19.000 0.020 0.000 0.822 286 A HN 0.503 nan 8.150 nan 0.000 0.443 287 G N -1.372 107.440 108.800 0.020 0.000 2.550 287 G HA2 -0.085 3.954 3.960 0.131 0.000 0.222 287 G HA3 -0.085 3.954 3.960 0.131 0.000 0.222 287 G C 1.006 175.919 174.900 0.021 0.000 1.113 287 G CA 1.764 46.875 45.100 0.018 0.000 0.748 287 G HN 0.757 nan 8.290 nan 0.000 0.585 288 T N -3.257 111.310 114.554 0.022 0.000 2.841 288 T HA 0.640 5.069 4.350 0.131 0.000 0.276 288 T C 0.438 175.159 174.700 0.036 0.000 1.003 288 T CA 0.455 62.567 62.100 0.021 0.000 0.995 288 T CB 1.876 70.749 68.868 0.008 0.000 1.260 288 T HN 0.736 nan 8.240 nan 0.000 0.581 289 A N -0.497 122.342 122.820 0.033 0.000 2.452 289 A HA 0.534 4.933 4.320 0.131 0.000 0.147 289 A C 0.680 178.287 177.584 0.038 0.000 1.842 289 A CA 0.452 52.521 52.037 0.053 0.000 1.336 289 A CB -0.181 18.859 19.000 0.067 0.000 1.524 289 A HN 1.602 nan 8.150 nan 0.000 0.369 290 G N 0.475 109.288 108.800 0.022 0.000 4.193 290 G HA2 0.399 4.437 3.960 0.131 0.000 0.265 290 G HA3 0.399 4.437 3.960 0.131 0.000 0.265 290 G C 0.084 174.986 174.900 0.003 0.000 3.257 290 G CA 0.281 45.388 45.100 0.011 0.000 0.596 290 G HN 0.115 nan 8.290 nan 0.000 0.281 291 K N -0.216 120.184 120.400 -0.001 0.000 2.054 291 K HA 0.248 4.647 4.320 0.131 0.000 0.207 291 K C 0.910 177.499 176.600 -0.019 0.000 1.031 291 K CA 1.363 57.648 56.287 -0.004 0.000 0.952 291 K CB 0.405 32.907 32.500 0.004 0.000 0.775 291 K HN 0.349 nan 8.250 nan 0.000 0.447 292 D N -2.075 118.307 120.400 -0.030 0.000 2.214 292 D HA 0.003 4.721 4.640 0.131 0.000 0.117 292 D C -0.847 175.406 176.300 -0.079 0.000 1.492 292 D CA 0.174 54.140 54.000 -0.056 0.000 1.198 292 D CB 0.435 41.193 40.800 -0.070 0.000 2.659 292 D HN -0.098 nan 8.370 nan 0.000 0.232 293 T N 2.179 116.678 114.554 -0.092 0.000 2.784 293 T HA 0.156 4.585 4.350 0.131 0.000 0.291 293 T C 0.439 175.112 174.700 -0.045 0.000 0.942 293 T CA 0.237 62.283 62.100 -0.091 0.000 1.161 293 T CB 0.927 69.710 68.868 -0.143 0.000 0.885 293 T HN 0.049 nan 8.240 nan 0.000 0.534 294 K N 1.832 122.154 120.400 -0.130 0.000 2.410 294 K HA 0.322 4.720 4.320 0.131 0.000 0.200 294 K C 1.414 177.765 176.600 -0.416 0.000 1.023 294 K CA -0.334 55.822 56.287 -0.218 0.000 1.149 294 K CB 0.246 32.599 32.500 -0.245 0.000 0.859 294 K HN 0.554 nan 8.250 nan 0.000 0.514 295 G N 1.411 110.048 108.800 -0.270 0.000 2.754 295 G HA2 0.226 4.264 3.960 0.131 0.000 0.210 295 G HA3 0.226 4.264 3.960 0.131 0.000 0.210 295 G C 0.571 175.625 174.900 0.256 0.000 2.092 295 G CA -0.280 44.661 45.100 -0.264 0.000 0.766 295 G HN 0.322 nan 8.290 nan 0.000 0.745 296 I N -2.193 118.656 120.570 0.464 0.000 3.762 296 I HA 0.513 4.761 4.170 0.131 0.000 0.333 296 I C 1.244 177.345 176.117 -0.027 0.000 1.566 296 I CA -0.293 61.061 61.300 0.090 0.000 1.129 296 I CB 0.404 38.306 38.000 -0.162 0.000 1.218 296 I HN 0.161 nan 8.210 nan 0.000 0.456 297 F N 2.694 122.588 119.950 -0.093 0.000 2.187 297 F HA 0.231 4.836 4.527 0.131 0.000 0.295 297 F C 1.298 176.977 175.800 -0.202 0.000 1.091 297 F CA 0.741 58.620 58.000 -0.202 0.000 1.308 297 F CB 0.354 39.268 39.000 -0.144 0.000 1.030 297 F HN 0.091 nan 8.300 nan 0.000 0.487 298 R N 1.356 121.795 120.500 -0.101 0.000 2.545 298 R HA 0.489 4.908 4.340 0.131 0.000 0.289 298 R C -1.773 174.436 176.300 -0.150 0.000 1.327 298 R CA -0.350 55.628 56.100 -0.203 0.000 1.040 298 R CB 0.996 31.261 30.300 -0.058 0.000 1.176 298 R HN 0.061 nan 8.270 nan 0.000 0.518 299 V N -0.356 119.461 119.914 -0.162 0.000 3.164 299 V HA 0.466 4.665 4.120 0.131 0.000 0.313 299 V C 0.764 176.743 176.094 -0.192 0.000 1.188 299 V CA -0.813 61.395 62.300 -0.153 0.000 1.058 299 V CB 1.797 33.696 31.823 0.126 0.000 1.110 299 V HN 0.625 nan 8.190 nan 0.000 0.453 300 H N 0.294 119.257 119.070 -0.179 0.000 2.470 300 H HA 0.139 4.774 4.556 0.131 0.000 0.289 300 H C 0.702 176.011 175.328 -0.032 0.000 1.033 300 H CA 1.447 57.377 56.048 -0.197 0.000 1.331 300 H CB 0.430 29.757 29.762 -0.725 0.000 1.414 300 H HN 0.816 nan 8.280 nan 0.000 0.545 301 Q N -0.081 119.747 119.800 0.046 0.000 2.331 301 Q HA 0.483 4.902 4.340 0.131 0.000 0.272 301 Q C -1.471 174.580 176.000 0.085 0.000 1.062 301 Q CA -1.005 54.745 55.803 -0.088 0.000 0.806 301 Q CB 2.573 31.231 28.738 -0.134 0.000 1.312 301 Q HN 0.060 nan 8.270 nan 0.000 0.431 302 F N -2.246 117.547 119.950 -0.261 0.000 2.713 302 F HA 0.533 5.139 4.527 0.131 0.000 0.311 302 F C -1.561 174.114 175.800 -0.208 0.000 1.141 302 F CA -1.135 56.731 58.000 -0.224 0.000 0.939 302 F CB 1.173 40.082 39.000 -0.151 0.000 1.325 302 F HN 0.631 nan 8.300 nan 0.000 0.453 303 H N 0.958 120.053 119.070 0.041 0.000 2.467 303 H HA 0.614 5.249 4.556 0.131 0.000 0.331 303 H C -0.978 174.378 175.328 0.046 0.000 1.120 303 H CA -0.992 55.009 56.048 -0.079 0.000 1.270 303 H CB 1.938 31.684 29.762 -0.027 0.000 1.466 303 H HN 0.624 nan 8.280 nan 0.000 0.504 304 K N 2.546 122.990 120.400 0.074 0.000 2.553 304 K HA 0.290 4.689 4.320 0.131 0.000 0.250 304 K C -1.702 174.911 176.600 0.022 0.000 0.953 304 K CA -0.609 55.733 56.287 0.091 0.000 0.800 304 K CB 1.874 34.459 32.500 0.141 0.000 1.243 304 K HN 0.323 nan 8.250 nan 0.000 0.435 305 V N 3.354 123.284 119.914 0.026 0.000 2.406 305 V HA 0.258 4.456 4.120 0.131 0.000 0.272 305 V C -0.224 175.877 176.094 0.011 0.000 1.043 305 V CA -0.342 61.956 62.300 -0.003 0.000 0.915 305 V CB 1.036 32.837 31.823 -0.038 0.000 0.988 305 V HN 0.772 nan 8.190 nan 0.000 0.466 306 E N 4.006 124.223 120.200 0.029 0.000 2.199 306 E HA 0.458 4.886 4.350 0.131 0.000 0.269 306 E C -0.804 175.855 176.600 0.098 0.000 0.899 306 E CA -0.526 55.911 56.400 0.061 0.000 0.772 306 E CB 1.618 31.367 29.700 0.081 0.000 1.155 306 E HN 0.678 nan 8.360 nan 0.000 0.408 307 Q N 2.859 122.714 119.800 0.091 0.000 2.257 307 Q HA 0.461 4.880 4.340 0.131 0.000 0.255 307 Q C -1.226 174.942 176.000 0.281 0.000 0.920 307 Q CA -0.585 55.303 55.803 0.141 0.000 0.927 307 Q CB 1.382 30.128 28.738 0.013 0.000 1.229 307 Q HN 0.489 nan 8.270 nan 0.000 0.433 308 F N 2.048 122.130 119.950 0.220 0.000 2.569 308 F HA 0.560 5.164 4.527 0.129 0.000 0.312 308 F C -1.507 174.362 175.800 0.114 0.000 1.109 308 F CA -0.801 57.282 58.000 0.140 0.000 0.919 308 F CB 1.478 40.571 39.000 0.154 0.000 1.211 308 F HN 0.260 nan 8.300 nan 0.000 0.446 309 V N 5.598 125.368 119.914 -0.240 0.000 2.709 309 V HA 0.399 4.598 4.120 0.131 0.000 0.308 309 V C -1.511 174.385 176.094 -0.330 0.000 1.062 309 V CA -0.888 61.249 62.300 -0.271 0.000 0.901 309 V CB 1.945 33.493 31.823 -0.459 0.000 1.003 309 V HN 0.595 nan 8.190 nan 0.000 0.425 310 Y N 2.869 123.046 120.300 -0.204 0.000 2.328 310 Y HA 0.673 5.301 4.550 0.129 0.000 0.333 310 Y C 0.549 176.281 175.900 -0.280 0.000 0.958 310 Y CA -0.263 57.756 58.100 -0.135 0.000 1.167 310 Y CB 2.110 40.555 38.460 -0.025 0.000 1.151 310 Y HN 0.750 nan 8.280 nan 0.000 0.470 311 S N 3.005 118.634 115.700 -0.119 0.000 2.732 311 S HA 0.725 5.274 4.470 0.131 0.000 0.293 311 S C -0.854 173.604 174.600 -0.236 0.000 1.159 311 S CA -1.350 56.760 58.200 -0.149 0.000 0.847 311 S CB 1.632 64.819 63.200 -0.021 0.000 1.169 311 S HN 0.626 nan 8.310 nan 0.000 0.501 312 R N 0.760 121.122 120.500 -0.230 0.000 2.490 312 R HA 0.311 4.730 4.340 0.131 0.000 0.280 312 R C -1.940 174.190 176.300 -0.283 0.000 1.077 312 R CA -1.740 54.155 56.100 -0.341 0.000 1.065 312 R CB -0.029 30.185 30.300 -0.144 0.000 1.003 312 R HN 0.454 nan 8.270 nan 0.000 0.470 313 P HA -0.213 nan 4.420 nan 0.000 0.217 313 P C 0.092 177.239 177.300 -0.254 0.000 1.151 313 P CA 1.373 63.955 63.100 -0.864 0.000 0.849 313 P CB 0.268 31.568 31.700 -0.667 0.000 0.787 314 E N -1.029 119.127 120.200 -0.072 0.000 2.478 314 E HA -0.099 4.329 4.350 0.131 0.000 0.198 314 E C 1.413 178.062 176.600 0.082 0.000 1.046 314 E CA 0.729 57.160 56.400 0.053 0.000 0.870 314 E CB -0.472 29.264 29.700 0.060 0.000 0.818 314 E HN 0.342 nan 8.360 nan 0.000 0.527 315 E N -0.719 119.518 120.200 0.062 0.000 2.490 315 E HA 0.063 4.492 4.350 0.131 0.000 0.209 315 E C 1.667 178.371 176.600 0.173 0.000 0.971 315 E CA 0.570 57.039 56.400 0.114 0.000 0.988 315 E CB 0.414 30.217 29.700 0.171 0.000 1.029 315 E HN 0.254 nan 8.360 nan 0.000 0.496 316 S N 0.056 115.815 115.700 0.098 0.000 2.359 316 S HA -0.194 4.354 4.470 0.131 0.000 0.224 316 S C 1.874 176.414 174.600 -0.099 0.000 1.035 316 S CA 0.837 59.039 58.200 0.004 0.000 1.018 316 S CB -0.846 62.307 63.200 -0.079 0.000 0.876 316 S HN 0.335 nan 8.310 nan 0.000 0.448 317 W N 2.043 123.449 121.300 0.177 0.000 2.374 317 W HA 0.093 4.831 4.660 0.130 0.000 0.288 317 W C 2.741 179.324 176.519 0.106 0.000 1.218 317 W CA 0.792 58.221 57.345 0.139 0.000 1.245 317 W CB -0.185 29.330 29.460 0.091 0.000 1.126 317 W HN 0.460 nan 8.180 nan 0.000 0.545 318 E N -0.787 119.527 120.200 0.190 0.000 2.107 318 E HA -0.203 4.225 4.350 0.131 0.000 0.191 318 E C 1.803 178.345 176.600 -0.097 0.000 0.982 318 E CA 1.221 57.623 56.400 0.003 0.000 0.809 318 E CB -0.454 29.168 29.700 -0.130 0.000 0.756 318 E HN 0.358 nan 8.360 nan 0.000 0.459 319 W N 0.308 121.652 121.300 0.074 0.000 2.381 319 W HA -0.154 4.585 4.660 0.131 0.000 0.301 319 W C 2.389 178.975 176.519 0.112 0.000 1.205 319 W CA 1.616 58.996 57.345 0.060 0.000 1.285 319 W CB -0.430 29.027 29.460 -0.005 0.000 1.133 319 W HN 0.328 nan 8.180 nan 0.000 0.521 320 H N -0.038 119.147 119.070 0.193 0.000 2.289 320 H HA -0.255 4.380 4.556 0.132 0.000 0.294 320 H C 1.995 177.440 175.328 0.195 0.000 1.095 320 H CA 1.819 57.943 56.048 0.128 0.000 1.256 320 H CB 0.079 29.876 29.762 0.058 0.000 1.359 320 H HN -0.007 nan 8.280 nan 0.000 0.487 321 E N 0.446 120.756 120.200 0.184 0.000 2.204 321 E HA -0.109 4.320 4.350 0.131 0.000 0.195 321 E C 2.129 178.752 176.600 0.038 0.000 0.990 321 E CA 1.140 57.575 56.400 0.059 0.000 0.821 321 E CB 0.110 29.840 29.700 0.050 0.000 0.750 321 E HN 0.487 nan 8.360 nan 0.000 0.477 322 K N -0.073 120.370 120.400 0.072 0.000 2.076 322 K HA 0.015 4.414 4.320 0.131 0.000 0.204 322 K C 2.289 178.982 176.600 0.156 0.000 1.051 322 K CA 1.249 57.579 56.287 0.071 0.000 0.949 322 K CB -0.266 32.237 32.500 0.005 0.000 0.726 322 K HN 0.300 nan 8.250 nan 0.000 0.443 323 I N -0.687 120.035 120.570 0.252 0.000 2.226 323 I HA -0.195 4.053 4.170 0.131 0.000 0.245 323 I C 2.271 178.440 176.117 0.086 0.000 1.100 323 I CA 1.220 62.633 61.300 0.189 0.000 1.374 323 I CB -0.383 37.747 38.000 0.218 0.000 1.057 323 I HN -0.045 nan 8.210 nan 0.000 0.413 324 I N 1.752 122.374 120.570 0.087 0.000 2.286 324 I HA -0.211 4.037 4.170 0.131 0.000 0.248 324 I C 2.663 178.749 176.117 -0.052 0.000 1.115 324 I CA 1.482 62.790 61.300 0.013 0.000 1.392 324 I CB -0.567 37.431 38.000 -0.003 0.000 1.065 324 I HN 0.141 nan 8.210 nan 0.000 0.418 325 R N 0.330 120.808 120.500 -0.037 0.000 2.115 325 R HA -0.046 4.372 4.340 0.131 0.000 0.226 325 R C 1.985 178.258 176.300 -0.045 0.000 1.100 325 R CA 1.392 57.463 56.100 -0.049 0.000 0.980 325 R CB -1.180 29.100 30.300 -0.033 0.000 0.875 325 R HN 0.576 nan 8.270 nan 0.000 0.445 326 N N 0.694 119.377 118.700 -0.029 0.000 2.120 326 N HA -0.122 4.696 4.740 0.131 0.000 0.188 326 N C 1.779 177.241 175.510 -0.081 0.000 1.024 326 N CA 1.028 54.041 53.050 -0.063 0.000 0.852 326 N CB -0.039 38.396 38.487 -0.086 0.000 1.003 326 N HN 0.178 nan 8.380 nan 0.000 0.424 327 A N 1.482 124.270 122.820 -0.055 0.000 1.897 327 A HA -0.126 4.272 4.320 0.131 0.000 0.215 327 A C 1.922 179.508 177.584 0.003 0.000 1.181 327 A CA 1.118 53.153 52.037 -0.004 0.000 0.620 327 A CB -0.339 18.659 19.000 -0.004 0.000 0.821 327 A HN 0.250 nan 8.150 nan 0.000 0.443 328 E N -0.153 119.972 120.200 -0.124 0.000 2.118 328 E HA -0.231 4.197 4.350 0.131 0.000 0.195 328 E C 1.952 178.470 176.600 -0.136 0.000 0.992 328 E CA 1.426 57.687 56.400 -0.233 0.000 0.804 328 E CB -0.184 29.427 29.700 -0.147 0.000 0.741 328 E HN 0.728 nan 8.360 nan 0.000 0.458 329 E N 0.559 120.703 120.200 -0.094 0.000 2.077 329 E HA -0.178 4.250 4.350 0.131 0.000 0.193 329 E C 2.221 178.789 176.600 -0.055 0.000 0.989 329 E CA 0.722 57.069 56.400 -0.089 0.000 0.800 329 E CB -0.044 29.616 29.700 -0.068 0.000 0.746 329 E HN 0.238 nan 8.360 nan 0.000 0.452 330 L N -0.240 120.956 121.223 -0.045 0.000 2.017 330 L HA -0.188 4.231 4.340 0.131 0.000 0.208 330 L C 2.281 179.117 176.870 -0.057 0.000 1.073 330 L CA 1.228 56.055 54.840 -0.020 0.000 0.745 330 L CB -0.427 41.528 42.059 -0.173 0.000 0.894 330 L HN 0.125 nan 8.230 nan 0.000 0.432 331 F N -0.093 119.822 119.950 -0.058 0.000 2.293 331 F HA -0.175 4.431 4.527 0.131 0.000 0.300 331 F C 2.688 178.445 175.800 -0.072 0.000 1.086 331 F CA 1.003 58.983 58.000 -0.034 0.000 1.375 331 F CB -0.325 38.606 39.000 -0.115 0.000 1.045 331 F HN 0.103 nan 8.300 nan 0.000 0.516 332 Q N 0.105 119.803 119.800 -0.170 0.000 2.079 332 Q HA -0.176 4.243 4.340 0.131 0.000 0.200 332 Q C 2.053 177.983 176.000 -0.117 0.000 0.974 332 Q CA 1.464 56.897 55.803 -0.616 0.000 0.840 332 Q CB -0.266 27.930 28.738 -0.904 0.000 0.898 332 Q HN 0.488 nan 8.270 nan 0.000 0.430 333 E N 0.339 120.523 120.200 -0.026 0.000 2.153 333 E HA -0.161 4.267 4.350 0.131 0.000 0.194 333 E C 1.491 178.070 176.600 -0.036 0.000 0.988 333 E CA 0.597 57.009 56.400 0.020 0.000 0.811 333 E CB 0.060 29.832 29.700 0.119 0.000 0.746 333 E HN 0.171 nan 8.360 nan 0.000 0.466 334 L N 1.034 122.237 121.223 -0.034 0.000 2.610 334 L HA -0.025 4.394 4.340 0.131 0.000 0.232 334 L C 0.060 177.068 176.870 0.229 0.000 1.149 334 L CA 0.998 55.822 54.840 -0.026 0.000 0.872 334 L CB -0.963 41.033 42.059 -0.104 0.000 0.992 334 L HN 0.103 nan 8.230 nan 0.000 0.447 335 E N -0.181 120.193 120.200 0.290 0.000 2.320 335 E HA -0.226 4.202 4.350 0.131 0.000 0.234 335 E C -0.271 176.652 176.600 0.538 0.000 1.183 335 E CA 0.073 56.770 56.400 0.496 0.000 0.713 335 E CB -1.135 28.841 29.700 0.460 0.000 1.226 335 E HN 0.156 nan 8.360 nan 0.000 0.382 336 I N 1.359 122.280 120.570 0.586 0.000 2.354 336 I HA 0.253 4.501 4.170 0.131 0.000 0.286 336 I C -1.770 174.810 176.117 0.771 0.000 1.007 336 I CA -2.426 59.207 61.300 0.555 0.000 1.167 336 I CB 0.591 38.930 38.000 0.565 0.000 1.320 336 I HN -0.107 nan 8.210 nan 0.000 0.458 337 P HA 0.199 nan 4.420 nan 0.000 0.269 337 P C -1.300 176.391 177.300 0.652 0.000 1.209 337 P CA 0.490 63.926 63.100 0.561 0.000 0.776 337 P CB 0.737 32.615 31.700 0.298 0.000 0.876 338 Y N -0.274 120.388 120.300 0.603 0.000 2.764 338 Y HA 0.712 5.340 4.550 0.131 0.000 0.331 338 Y C -1.152 175.015 175.900 0.445 0.000 1.280 338 Y CA -1.462 56.956 58.100 0.531 0.000 1.065 338 Y CB 1.141 39.765 38.460 0.273 0.000 1.319 338 Y HN 0.546 nan 8.280 nan 0.000 0.453 339 R N 1.226 121.987 120.500 0.435 0.000 2.604 339 R HA 0.755 5.173 4.340 0.131 0.000 0.281 339 R C -2.006 174.271 176.300 -0.038 0.000 1.020 339 R CA -0.938 55.087 56.100 -0.126 0.000 0.899 339 R CB 2.325 32.220 30.300 -0.676 0.000 1.205 339 R HN 1.074 nan 8.270 nan 0.000 0.450 340 V N 1.855 121.679 119.914 -0.149 0.000 2.547 340 V HA 0.721 4.919 4.120 0.131 0.000 0.299 340 V C -0.870 175.090 176.094 -0.223 0.000 1.040 340 V CA -0.420 61.800 62.300 -0.132 0.000 0.913 340 V CB 1.792 33.535 31.823 -0.133 0.000 0.992 340 V HN 0.631 nan 8.190 nan 0.000 0.449 341 V N 4.584 124.427 119.914 -0.117 0.000 2.715 341 V HA 0.512 4.711 4.120 0.131 0.000 0.310 341 V C -0.312 175.836 176.094 0.089 0.000 1.054 341 V CA -0.759 61.498 62.300 -0.071 0.000 0.928 341 V CB 1.997 33.773 31.823 -0.077 0.000 1.007 341 V HN 1.020 nan 8.190 nan 0.000 0.437 342 N N 3.454 122.214 118.700 0.100 0.000 2.426 342 N HA 0.392 5.210 4.740 0.131 0.000 0.257 342 N C -0.632 174.908 175.510 0.050 0.000 1.002 342 N CA -0.288 52.864 53.050 0.170 0.000 0.942 342 N CB 0.668 39.253 38.487 0.163 0.000 1.112 342 N HN 0.588 nan 8.380 nan 0.000 0.499 343 I N 2.910 123.494 120.570 0.024 0.000 2.588 343 I HA 0.057 4.306 4.170 0.131 0.000 0.283 343 I C 1.253 177.360 176.117 -0.017 0.000 1.119 343 I CA -0.712 60.586 61.300 -0.004 0.000 1.419 343 I CB 0.319 38.311 38.000 -0.014 0.000 1.394 343 I HN 0.573 nan 8.210 nan 0.000 0.562 344 C N 3.167 122.457 119.300 -0.016 0.000 2.563 344 C HA 0.243 4.782 4.460 0.131 0.000 0.358 344 C C 2.139 177.114 174.990 -0.026 0.000 1.336 344 C CA 0.096 59.102 59.018 -0.019 0.000 2.454 344 C CB 0.585 28.316 27.740 -0.015 0.000 2.448 344 C HN 0.959 nan 8.230 nan 0.000 0.670 345 T N -0.460 114.077 114.554 -0.028 0.000 2.699 345 T HA -0.084 4.345 4.350 0.131 0.000 0.268 345 T C 1.770 176.449 174.700 -0.036 0.000 1.036 345 T CA 1.974 64.052 62.100 -0.037 0.000 1.147 345 T CB -1.240 67.606 68.868 -0.037 0.000 0.862 345 T HN 1.183 nan 8.240 nan 0.000 0.446 346 G N 0.551 109.336 108.800 -0.024 0.000 2.484 346 G HA2 -0.031 4.008 3.960 0.131 0.000 0.218 346 G HA3 -0.031 4.008 3.960 0.131 0.000 0.218 346 G C 1.091 175.985 174.900 -0.010 0.000 1.130 346 G CA 0.701 45.791 45.100 -0.016 0.000 0.784 346 G HN 0.586 nan 8.290 nan 0.000 0.543 347 D N -0.909 119.482 120.400 -0.014 0.000 2.440 347 D HA 0.135 4.854 4.640 0.131 0.000 0.216 347 D C 1.864 178.152 176.300 -0.020 0.000 1.150 347 D CA -0.394 53.599 54.000 -0.012 0.000 0.832 347 D CB 0.245 41.039 40.800 -0.010 0.000 0.992 347 D HN 0.081 nan 8.370 nan 0.000 0.502 348 L N 0.457 121.661 121.223 -0.030 0.000 2.095 348 L HA 0.335 4.753 4.340 0.131 0.000 0.204 348 L C 0.978 177.813 176.870 -0.058 0.000 1.080 348 L CA 1.612 56.421 54.840 -0.051 0.000 0.759 348 L CB -0.494 41.524 42.059 -0.069 0.000 0.914 348 L HN 0.164 nan 8.230 nan 0.000 0.439 349 G N -3.139 105.646 108.800 -0.024 0.000 2.692 349 G HA2 -0.276 3.763 3.960 0.131 0.000 0.686 349 G HA3 -0.276 3.763 3.960 0.131 0.000 0.686 349 G C -0.031 174.846 174.900 -0.038 0.000 1.243 349 G CA -0.066 45.038 45.100 0.007 0.000 0.782 349 G HN 0.103 nan 8.290 nan 0.000 0.625 350 Y N 0.669 120.796 120.300 -0.288 0.000 2.165 350 Y HA -0.090 4.538 4.550 0.129 0.000 0.286 350 Y C 3.131 178.466 175.900 -0.942 0.000 1.155 350 Y CA 2.124 59.941 58.100 -0.471 0.000 1.164 350 Y CB -0.566 37.673 38.460 -0.368 0.000 0.978 350 Y HN 0.444 nan 8.280 nan 0.000 0.513 351 V N -0.649 118.815 119.914 -0.750 0.000 2.453 351 V HA -0.067 4.131 4.120 0.131 0.000 0.247 351 V C 1.388 177.104 176.094 -0.631 0.000 1.048 351 V CA 0.735 62.442 62.300 -0.989 0.000 1.049 351 V CB -1.375 30.142 31.823 -0.511 0.000 0.672 351 V HN 0.279 nan 8.190 nan 0.000 0.457 352 A N -0.397 122.180 122.820 -0.406 0.000 2.322 352 A HA 0.693 5.091 4.320 0.131 0.000 0.269 352 A C 1.272 178.710 177.584 -0.244 0.000 1.094 352 A CA 0.348 52.203 52.037 -0.304 0.000 0.807 352 A CB 0.895 19.754 19.000 -0.234 0.000 1.047 352 A HN 0.383 nan 8.150 nan 0.000 0.487 353 A N 0.977 123.696 122.820 -0.167 0.000 1.997 353 A HA 0.363 4.761 4.320 0.131 0.000 0.212 353 A C 0.923 178.556 177.584 0.081 0.000 1.178 353 A CA 1.339 53.377 52.037 0.002 0.000 0.698 353 A CB 0.030 19.127 19.000 0.161 0.000 0.842 353 A HN 0.758 nan 8.150 nan 0.000 0.458 354 K N -0.625 119.791 120.400 0.026 0.000 2.542 354 K HA 0.500 4.899 4.320 0.131 0.000 0.259 354 K C -1.789 174.751 176.600 -0.101 0.000 0.932 354 K CA -0.608 55.688 56.287 0.016 0.000 0.820 354 K CB 1.584 34.194 32.500 0.184 0.000 1.345 354 K HN 0.098 nan 8.250 nan 0.000 0.432 355 K N 3.061 123.389 120.400 -0.121 0.000 2.501 355 K HA 0.340 4.739 4.320 0.131 0.000 0.252 355 K C -1.944 174.601 176.600 -0.092 0.000 0.934 355 K CA -0.577 55.661 56.287 -0.081 0.000 0.797 355 K CB 1.199 33.660 32.500 -0.065 0.000 1.270 355 K HN 0.522 nan 8.250 nan 0.000 0.431 356 Y N 1.620 121.987 120.300 0.112 0.000 2.377 356 Y HA 0.349 4.978 4.550 0.132 0.000 0.339 356 Y C -0.411 175.470 175.900 -0.032 0.000 1.011 356 Y CA -1.015 57.083 58.100 -0.004 0.000 1.093 356 Y CB 2.086 40.504 38.460 -0.071 0.000 1.201 356 Y HN 0.570 nan 8.280 nan 0.000 0.455 357 D N 2.680 123.146 120.400 0.111 0.000 2.457 357 D HA 0.476 5.195 4.640 0.131 0.000 0.240 357 D C -0.841 175.421 176.300 -0.063 0.000 1.041 357 D CA -0.365 53.637 54.000 0.003 0.000 0.861 357 D CB 2.145 42.939 40.800 -0.011 0.000 1.394 357 D HN 0.347 nan 8.370 nan 0.000 0.473 358 I N 1.677 122.161 120.570 -0.143 0.000 2.328 358 I HA 0.199 4.447 4.170 0.131 0.000 0.287 358 I C -0.056 175.966 176.117 -0.159 0.000 1.012 358 I CA -0.437 60.724 61.300 -0.232 0.000 1.195 358 I CB 0.963 38.658 38.000 -0.508 0.000 1.350 358 I HN 0.074 nan 8.210 nan 0.000 0.464 359 E N 5.689 125.890 120.200 0.003 0.000 2.092 359 E HA 0.542 4.970 4.350 0.131 0.000 0.271 359 E C -0.435 176.367 176.600 0.338 0.000 0.919 359 E CA -0.598 55.880 56.400 0.131 0.000 0.760 359 E CB 1.818 31.620 29.700 0.171 0.000 1.106 359 E HN 0.691 nan 8.360 nan 0.000 0.408 360 A N 3.907 126.859 122.820 0.220 0.000 2.340 360 A HA 0.130 4.529 4.320 0.131 0.000 0.268 360 A C -0.561 177.184 177.584 0.267 0.000 1.100 360 A CA -0.567 51.651 52.037 0.301 0.000 0.803 360 A CB 0.449 19.540 19.000 0.151 0.000 1.043 360 A HN 0.810 nan 8.150 nan 0.000 0.488 361 W N 4.168 125.493 121.300 0.042 0.000 2.253 361 W HA 0.359 5.098 4.660 0.131 0.000 0.322 361 W C -1.246 175.178 176.519 -0.158 0.000 1.342 361 W CA -0.419 56.712 57.345 -0.356 0.000 1.218 361 W CB 0.737 29.988 29.460 -0.349 0.000 1.205 361 W HN 0.412 nan 8.180 nan 0.000 0.551 362 M N 9.490 128.363 119.600 -1.211 0.000 2.065 362 M HA 0.179 4.738 4.480 0.131 0.000 0.332 362 M C -1.694 173.970 176.300 -1.059 0.000 0.988 362 M CA -2.404 52.398 55.300 -0.829 0.000 0.944 362 M CB 0.555 32.824 32.600 -0.552 0.000 1.357 362 M HN 0.168 nan 8.290 nan 0.000 0.388 363 P HA -0.209 nan 4.420 nan 0.000 0.219 363 P C 1.478 178.622 177.300 -0.259 0.000 1.158 363 P CA 2.121 65.023 63.100 -0.329 0.000 0.895 363 P CB 0.233 31.883 31.700 -0.084 0.000 0.792 364 G N -0.818 107.833 108.800 -0.248 0.000 2.404 364 G HA2 -0.261 3.778 3.960 0.131 0.000 0.215 364 G HA3 -0.261 3.778 3.960 0.131 0.000 0.215 364 G C 1.540 176.303 174.900 -0.228 0.000 1.174 364 G CA 0.536 45.523 45.100 -0.188 0.000 0.780 364 G HN 0.322 nan 8.290 nan 0.000 0.537 365 Q N -0.471 119.113 119.800 -0.360 0.000 2.297 365 Q HA 0.159 4.577 4.340 0.131 0.000 0.204 365 Q C 1.757 177.387 176.000 -0.615 0.000 0.962 365 Q CA 0.410 55.970 55.803 -0.405 0.000 0.879 365 Q CB 0.057 28.532 28.738 -0.439 0.000 0.947 365 Q HN 0.531 nan 8.270 nan 0.000 0.462 366 G N 1.990 110.290 108.800 -0.833 0.000 2.198 366 G HA2 -0.298 3.741 3.960 0.131 0.000 0.257 366 G HA3 -0.298 3.741 3.960 0.131 0.000 0.257 366 G C -0.252 174.209 174.900 -0.732 0.000 1.042 366 G CA 0.886 45.364 45.100 -1.037 0.000 0.791 366 G HN 0.379 nan 8.290 nan 0.000 0.502 367 K N -1.754 118.010 120.400 -1.061 0.000 2.578 367 K HA 0.709 5.107 4.320 0.131 0.000 0.287 367 K C -0.998 175.293 176.600 -0.515 0.000 1.010 367 K CA -1.422 54.553 56.287 -0.519 0.000 0.889 367 K CB 0.980 33.363 32.500 -0.196 0.000 1.514 367 K HN -0.008 nan 8.250 nan 0.000 0.424 368 F N 1.418 121.406 119.950 0.063 0.000 2.410 368 F HA 0.414 5.020 4.527 0.131 0.000 0.348 368 F C 0.329 176.135 175.800 0.010 0.000 1.106 368 F CA -0.333 57.745 58.000 0.129 0.000 1.163 368 F CB 1.025 40.164 39.000 0.232 0.000 1.129 368 F HN 0.154 nan 8.300 nan 0.000 0.516 369 R N 1.926 122.523 120.500 0.161 0.000 2.621 369 R HA 0.212 4.630 4.340 0.131 0.000 0.292 369 R C -0.621 175.769 176.300 0.150 0.000 0.969 369 R CA -1.113 55.070 56.100 0.138 0.000 0.887 369 R CB 1.524 31.873 30.300 0.083 0.000 1.180 369 R HN 0.711 nan 8.270 nan 0.000 0.450 370 E N 1.364 121.639 120.200 0.125 0.000 2.529 370 E HA -0.039 4.389 4.350 0.131 0.000 0.259 370 E C -0.335 176.234 176.600 -0.052 0.000 0.966 370 E CA 0.297 56.706 56.400 0.014 0.000 0.937 370 E CB 0.695 30.386 29.700 -0.016 0.000 0.923 370 E HN 0.305 nan 8.360 nan 0.000 0.468 371 V N 4.926 124.752 119.914 -0.146 0.000 3.426 371 V HA 0.171 4.370 4.120 0.131 0.000 0.271 371 V C -0.430 175.534 176.094 -0.218 0.000 1.530 371 V CA 0.563 62.737 62.300 -0.210 0.000 1.021 371 V CB 1.452 33.084 31.823 -0.318 0.000 0.824 371 V HN 0.551 nan 8.190 nan 0.000 0.432 372 V N -1.504 118.283 119.914 -0.211 0.000 3.147 372 V HA 0.810 5.009 4.120 0.131 0.000 0.299 372 V C -1.496 174.544 176.094 -0.090 0.000 1.302 372 V CA -0.000 62.220 62.300 -0.132 0.000 1.015 372 V CB 2.229 33.973 31.823 -0.131 0.000 1.086 372 V HN 0.012 nan 8.190 nan 0.000 0.437 373 S N 2.610 118.285 115.700 -0.041 0.000 2.538 373 S HA 0.923 5.471 4.470 0.131 0.000 0.288 373 S C -0.514 174.098 174.600 0.021 0.000 1.108 373 S CA 0.081 58.275 58.200 -0.011 0.000 0.971 373 S CB 1.525 64.711 63.200 -0.024 0.000 1.041 373 S HN 1.944 nan 8.310 nan 0.000 0.483 374 A N 2.937 125.801 122.820 0.073 0.000 2.332 374 A HA 0.779 5.178 4.320 0.131 0.000 0.300 374 A C -0.542 177.115 177.584 0.122 0.000 1.153 374 A CA -0.532 51.579 52.037 0.124 0.000 0.764 374 A CB 1.083 20.214 19.000 0.218 0.000 1.174 374 A HN 0.608 nan 8.150 nan 0.000 0.467 375 S N 1.620 117.281 115.700 -0.065 0.000 2.532 375 S HA 0.531 5.079 4.470 0.131 0.000 0.301 375 S C -0.443 173.826 174.600 -0.553 0.000 1.083 375 S CA -0.755 57.277 58.200 -0.281 0.000 1.025 375 S CB 1.423 64.490 63.200 -0.221 0.000 1.056 375 S HN 0.734 nan 8.310 nan 0.000 0.494 376 N N 0.777 118.968 118.700 -0.848 0.000 2.469 376 N HA 0.239 5.057 4.740 0.131 0.000 0.253 376 N C -0.201 174.949 175.510 -0.599 0.000 0.970 376 N CA -0.623 51.911 53.050 -0.860 0.000 0.940 376 N CB 0.663 38.383 38.487 -1.277 0.000 1.128 376 N HN 0.568 nan 8.380 nan 0.000 0.503 377 C N 2.026 121.029 119.300 -0.495 0.000 2.697 377 C HA 0.205 4.744 4.460 0.131 0.000 0.267 377 C C 1.331 176.099 174.990 -0.371 0.000 1.278 377 C CA -0.017 58.783 59.018 -0.362 0.000 1.708 377 C CB -1.794 25.791 27.740 -0.258 0.000 1.860 377 C HN 0.878 nan 8.230 nan 0.000 0.589 378 T N 1.913 116.091 114.554 -0.627 0.000 14.043 378 T HA -0.282 4.147 4.350 0.131 0.000 0.422 378 T C 0.481 174.766 174.700 -0.690 0.000 1.438 378 T CA 2.130 63.629 62.100 -1.002 0.000 2.348 378 T CB -0.852 67.729 68.868 -0.478 0.000 2.748 378 T HN 0.665 nan 8.240 nan 0.000 0.266 379 D N -0.194 120.008 120.400 -0.330 0.000 2.424 379 D HA 0.130 4.849 4.640 0.131 0.000 0.220 379 D C 1.113 177.349 176.300 -0.105 0.000 1.150 379 D CA 0.110 54.077 54.000 -0.056 0.000 0.831 379 D CB -0.676 40.179 40.800 0.092 0.000 0.981 379 D HN 0.638 nan 8.370 nan 0.000 0.500 380 W N 1.439 122.585 121.300 -0.257 0.000 2.358 380 W HA -0.092 4.652 4.660 0.139 0.000 0.303 380 W C 2.010 178.366 176.519 -0.272 0.000 1.208 380 W CA 1.636 58.825 57.345 -0.260 0.000 1.274 380 W CB 0.238 29.565 29.460 -0.222 0.000 1.138 380 W HN 0.014 nan 8.180 nan 0.000 0.515 381 Q N -0.824 118.995 119.800 0.032 0.000 2.123 381 Q HA -0.027 4.392 4.340 0.131 0.000 0.196 381 Q C 2.435 178.369 176.000 -0.109 0.000 0.958 381 Q CA 1.201 56.978 55.803 -0.043 0.000 0.841 381 Q CB -0.725 28.061 28.738 0.080 0.000 0.915 381 Q HN 0.255 nan 8.270 nan 0.000 0.455 382 A N 1.738 124.531 122.820 -0.045 0.000 1.917 382 A HA -0.255 4.144 4.320 0.131 0.000 0.219 382 A C 2.061 179.578 177.584 -0.112 0.000 1.182 382 A CA 1.748 53.820 52.037 0.058 0.000 0.633 382 A CB -0.535 18.576 19.000 0.186 0.000 0.819 382 A HN 0.202 nan 8.150 nan 0.000 0.448 383 R N -0.959 119.231 120.500 -0.516 0.000 2.148 383 R HA -0.049 4.369 4.340 0.131 0.000 0.227 383 R C 2.310 178.288 176.300 -0.536 0.000 1.103 383 R CA 1.264 56.840 56.100 -0.873 0.000 0.983 383 R CB -0.086 29.653 30.300 -0.935 0.000 0.874 383 R HN 0.560 nan 8.270 nan 0.000 0.451 384 R N -0.522 119.648 120.500 -0.550 0.000 2.066 384 R HA 0.075 4.493 4.340 0.131 0.000 0.224 384 R C 1.818 178.105 176.300 -0.021 0.000 1.122 384 R CA 0.825 56.587 56.100 -0.564 0.000 0.974 384 R CB 0.032 29.840 30.300 -0.820 0.000 0.871 384 R HN 0.167 nan 8.270 nan 0.000 0.435 385 L N 0.930 122.175 121.223 0.037 0.000 2.591 385 L HA 0.103 4.522 4.340 0.131 0.000 0.228 385 L C 0.083 177.090 176.870 0.228 0.000 1.133 385 L CA -0.004 54.955 54.840 0.199 0.000 0.880 385 L CB -0.609 41.566 42.059 0.193 0.000 1.033 385 L HN 0.434 nan 8.230 nan 0.000 0.450 386 N N 1.471 120.305 118.700 0.223 0.000 2.708 386 N HA -0.203 4.615 4.740 0.131 0.000 0.255 386 N C -0.473 175.215 175.510 0.297 0.000 1.046 386 N CA -0.156 53.079 53.050 0.309 0.000 0.715 386 N CB -0.557 38.064 38.487 0.223 0.000 0.895 386 N HN 0.322 nan 8.380 nan 0.000 0.545 387 I N 2.194 122.982 120.570 0.363 0.000 2.371 387 I HA 0.331 4.579 4.170 0.131 0.000 0.282 387 I C 0.599 176.921 176.117 0.341 0.000 1.031 387 I CA -0.421 61.078 61.300 0.332 0.000 1.180 387 I CB 0.962 39.193 38.000 0.384 0.000 1.336 387 I HN 0.203 nan 8.210 nan 0.000 0.467 388 R N 5.168 125.789 120.500 0.201 0.000 2.943 388 R HA 0.797 5.215 4.340 0.131 0.000 0.246 388 R C -1.169 175.292 176.300 0.268 0.000 1.201 388 R CA -0.761 55.430 56.100 0.151 0.000 1.056 388 R CB 2.101 32.315 30.300 -0.143 0.000 1.243 388 R HN 0.430 nan 8.270 nan 0.000 0.498 389 F N -1.297 118.624 119.950 -0.048 0.000 2.668 389 F HA 0.583 5.189 4.527 0.131 0.000 0.309 389 F C -1.459 174.312 175.800 -0.049 0.000 1.117 389 F CA -1.414 56.562 58.000 -0.040 0.000 0.951 389 F CB 1.335 40.321 39.000 -0.024 0.000 1.323 389 F HN 0.455 nan 8.300 nan 0.000 0.451 390 R N 1.496 121.836 120.500 -0.268 0.000 2.621 390 R HA 0.448 4.867 4.340 0.131 0.000 0.284 390 R C -1.369 174.832 176.300 -0.165 0.000 0.998 390 R CA -0.579 55.312 56.100 -0.348 0.000 0.895 390 R CB 2.040 32.223 30.300 -0.195 0.000 1.195 390 R HN 0.675 nan 8.270 nan 0.000 0.450 391 D N 1.111 121.409 120.400 -0.170 0.000 2.271 391 D HA 0.024 4.742 4.640 0.131 0.000 0.206 391 D C -0.131 176.151 176.300 -0.031 0.000 0.967 391 D CA 0.953 54.933 54.000 -0.033 0.000 0.867 391 D CB 0.378 41.174 40.800 -0.006 0.000 0.960 391 D HN 0.375 nan 8.370 nan 0.000 0.509 392 R N -0.340 120.124 120.500 -0.059 0.000 2.532 392 R HA 0.204 4.623 4.340 0.131 0.000 0.297 392 R C 0.862 177.131 176.300 -0.051 0.000 0.984 392 R CA -0.154 55.921 56.100 -0.042 0.000 0.884 392 R CB 0.879 31.157 30.300 -0.037 0.000 1.182 392 R HN -0.136 nan 8.270 nan 0.000 0.442 393 T N -0.070 114.462 114.554 -0.037 0.000 2.969 393 T HA -0.209 4.219 4.350 0.131 0.000 0.271 393 T C 1.259 175.936 174.700 -0.039 0.000 1.127 393 T CA 1.432 63.510 62.100 -0.036 0.000 1.102 393 T CB -0.352 68.502 68.868 -0.024 0.000 0.855 393 T HN 0.661 nan 8.240 nan 0.000 0.536 394 D N 3.072 123.448 120.400 -0.039 0.000 2.286 394 D HA -0.159 4.560 4.640 0.131 0.000 0.197 394 D C 0.959 177.232 176.300 -0.045 0.000 1.015 394 D CA 2.316 56.293 54.000 -0.038 0.000 0.871 394 D CB -0.001 40.776 40.800 -0.038 0.000 1.044 394 D HN 0.921 nan 8.370 nan 0.000 0.459 395 E N -3.327 116.836 120.200 -0.062 0.000 2.310 395 E HA 0.206 4.635 4.350 0.131 0.000 0.264 395 E C -0.971 175.570 176.600 -0.097 0.000 1.309 395 E CA -0.863 55.496 56.400 -0.070 0.000 0.900 395 E CB 0.360 30.030 29.700 -0.050 0.000 1.496 395 E HN -0.133 nan 8.360 nan 0.000 0.433 396 K N 0.672 121.013 120.400 -0.097 0.000 3.851 396 K HA -0.037 4.361 4.320 0.131 0.000 0.284 396 K C -2.524 173.962 176.600 -0.190 0.000 1.048 396 K CA 0.686 56.902 56.287 -0.118 0.000 0.862 396 K CB -1.574 30.867 32.500 -0.098 0.000 1.439 396 K HN 0.580 nan 8.250 nan 0.000 0.446 397 P HA 0.157 nan 4.420 nan 0.000 0.271 397 P C -0.232 176.875 177.300 -0.323 0.000 1.216 397 P CA 0.129 63.057 63.100 -0.286 0.000 0.771 397 P CB 0.669 32.245 31.700 -0.207 0.000 0.864 398 R N 1.885 122.138 120.500 -0.411 0.000 2.778 398 R HA 0.425 4.844 4.340 0.131 0.000 0.277 398 R C -0.237 176.099 176.300 0.060 0.000 0.977 398 R CA -0.861 55.114 56.100 -0.209 0.000 0.950 398 R CB 0.871 31.102 30.300 -0.115 0.000 1.165 398 R HN 0.384 nan 8.270 nan 0.000 0.474 399 Y N 0.898 121.345 120.300 0.245 0.000 2.497 399 Y HA 0.032 4.656 4.550 0.123 0.000 0.334 399 Y C 1.119 177.217 175.900 0.330 0.000 1.199 399 Y CA -0.199 58.061 58.100 0.266 0.000 1.425 399 Y CB 0.439 39.000 38.460 0.168 0.000 1.291 399 Y HN 0.302 nan 8.280 nan 0.000 0.562 400 V N 0.488 120.643 119.914 0.403 0.000 3.295 400 V HA 0.420 4.619 4.120 0.131 0.000 0.308 400 V C -0.359 175.878 176.094 0.238 0.000 1.068 400 V CA -0.894 61.476 62.300 0.117 0.000 1.062 400 V CB 1.089 32.971 31.823 0.098 0.000 1.162 400 V HN 0.786 nan 8.190 nan 0.000 0.456 401 H N 0.074 119.094 119.070 -0.084 0.000 2.492 401 H HA 0.623 5.257 4.556 0.129 0.000 0.345 401 H C -0.344 174.853 175.328 -0.217 0.000 1.136 401 H CA -0.228 55.740 56.048 -0.133 0.000 1.202 401 H CB 1.993 31.648 29.762 -0.178 0.000 1.524 401 H HN 1.018 nan 8.280 nan 0.000 0.506 402 T N 1.524 115.943 114.554 -0.225 0.000 2.885 402 T HA 0.643 5.071 4.350 0.131 0.000 0.285 402 T C -0.732 173.632 174.700 -0.561 0.000 1.019 402 T CA -0.847 60.971 62.100 -0.471 0.000 1.010 402 T CB 1.478 70.071 68.868 -0.458 0.000 1.022 402 T HN 0.194 nan 8.240 nan 0.000 0.466 403 L N 2.297 123.070 121.223 -0.749 0.000 2.376 403 L HA 0.748 5.167 4.340 0.131 0.000 0.258 403 L C -0.692 175.759 176.870 -0.699 0.000 1.013 403 L CA -0.752 53.736 54.840 -0.586 0.000 0.822 403 L CB 2.474 44.323 42.059 -0.349 0.000 1.388 403 L HN 1.094 nan 8.230 nan 0.000 0.413 404 N N -0.475 117.994 118.700 -0.385 0.000 2.484 404 N HA 0.824 5.643 4.740 0.131 0.000 0.269 404 N C -1.455 174.022 175.510 -0.055 0.000 1.237 404 N CA -0.698 52.232 53.050 -0.200 0.000 0.838 404 N CB 2.281 40.707 38.487 -0.102 0.000 1.593 404 N HN 0.500 nan 8.380 nan 0.000 0.485 405 S N -0.221 115.489 115.700 0.016 0.000 2.542 405 S HA 0.457 5.005 4.470 0.131 0.000 0.276 405 S C -1.317 173.303 174.600 0.033 0.000 1.148 405 S CA -0.698 57.520 58.200 0.031 0.000 0.886 405 S CB 0.870 64.102 63.200 0.053 0.000 1.109 405 S HN 0.636 nan 8.310 nan 0.000 0.458 406 T N 3.641 118.212 114.554 0.028 0.000 2.940 406 T HA 0.472 4.900 4.350 0.131 0.000 0.309 406 T C 1.360 176.079 174.700 0.031 0.000 1.056 406 T CA 0.297 62.420 62.100 0.037 0.000 1.137 406 T CB 1.143 70.032 68.868 0.035 0.000 0.976 406 T HN 0.831 nan 8.240 nan 0.000 0.547 407 A N 3.229 126.061 122.820 0.020 0.000 1.963 407 A HA 0.558 4.956 4.320 0.131 0.000 0.211 407 A C 0.552 178.169 177.584 0.054 0.000 1.380 407 A CA 0.237 52.261 52.037 -0.023 0.000 0.690 407 A CB 0.313 19.252 19.000 -0.102 0.000 1.060 407 A HN 0.736 nan 8.150 nan 0.000 0.498 408 I N -0.502 120.094 120.570 0.043 0.000 2.586 408 I HA 0.459 4.707 4.170 0.131 0.000 0.288 408 I C -0.787 175.391 176.117 0.102 0.000 1.147 408 I CA -0.560 60.792 61.300 0.088 0.000 1.047 408 I CB 2.152 40.144 38.000 -0.013 0.000 1.244 408 I HN 0.251 nan 8.210 nan 0.000 0.429 409 A N 3.724 126.625 122.820 0.134 0.000 2.280 409 A HA 0.456 4.854 4.320 0.131 0.000 0.320 409 A C 1.181 178.823 177.584 0.098 0.000 1.366 409 A CA -0.102 52.017 52.037 0.136 0.000 0.938 409 A CB 0.416 19.442 19.000 0.045 0.000 1.157 409 A HN 0.890 nan 8.150 nan 0.000 0.536 410 T N 0.865 115.493 114.554 0.123 0.000 2.699 410 T HA -0.264 4.164 4.350 0.131 0.000 0.268 410 T C 2.037 176.753 174.700 0.027 0.000 1.036 410 T CA 2.344 64.495 62.100 0.085 0.000 1.147 410 T CB -0.929 68.013 68.868 0.124 0.000 0.862 410 T HN 1.110 nan 8.240 nan 0.000 0.446 411 S N 2.987 118.679 115.700 -0.013 0.000 2.404 411 S HA -0.280 4.268 4.470 0.131 0.000 0.230 411 S C 2.197 176.704 174.600 -0.155 0.000 1.046 411 S CA 1.443 59.566 58.200 -0.129 0.000 1.135 411 S CB -0.745 62.304 63.200 -0.251 0.000 1.056 411 S HN 0.656 nan 8.310 nan 0.000 0.426 412 R N 1.666 122.046 120.500 -0.200 0.000 2.235 412 R HA 0.234 4.653 4.340 0.131 0.000 0.213 412 R C 2.629 178.945 176.300 0.026 0.000 1.059 412 R CA 0.797 56.814 56.100 -0.139 0.000 0.997 412 R CB -0.591 29.567 30.300 -0.237 0.000 0.884 412 R HN 0.607 nan 8.270 nan 0.000 0.462 413 A N 1.334 124.205 122.820 0.085 0.000 1.929 413 A HA -0.069 4.330 4.320 0.131 0.000 0.216 413 A C 2.081 179.728 177.584 0.106 0.000 1.176 413 A CA 0.866 53.008 52.037 0.174 0.000 0.628 413 A CB -0.265 18.795 19.000 0.100 0.000 0.816 413 A HN 0.137 nan 8.150 nan 0.000 0.444 414 I N 0.419 121.020 120.570 0.052 0.000 2.226 414 I HA -0.226 4.023 4.170 0.131 0.000 0.245 414 I C 2.568 178.713 176.117 0.048 0.000 1.100 414 I CA 1.557 62.891 61.300 0.057 0.000 1.374 414 I CB -0.271 37.752 38.000 0.037 0.000 1.057 414 I HN 0.365 nan 8.210 nan 0.000 0.413 415 V N -0.536 119.353 119.914 -0.041 0.000 2.307 415 V HA -0.186 4.013 4.120 0.131 0.000 0.245 415 V C 2.636 178.734 176.094 0.007 0.000 1.045 415 V CA 1.616 63.846 62.300 -0.116 0.000 1.024 415 V CB -1.471 30.109 31.823 -0.406 0.000 0.651 415 V HN 0.311 nan 8.190 nan 0.000 0.449 416 A N 0.779 123.632 122.820 0.055 0.000 1.908 416 A HA -0.117 4.282 4.320 0.131 0.000 0.218 416 A C 2.250 179.902 177.584 0.113 0.000 1.181 416 A CA 2.389 54.484 52.037 0.096 0.000 0.627 416 A CB -0.764 18.360 19.000 0.207 0.000 0.818 416 A HN 0.624 nan 8.150 nan 0.000 0.445 417 I N -0.574 120.094 120.570 0.163 0.000 2.252 417 I HA -0.220 4.028 4.170 0.131 0.000 0.245 417 I C 2.350 178.606 176.117 0.232 0.000 1.102 417 I CA 0.932 62.385 61.300 0.255 0.000 1.385 417 I CB -0.289 37.862 38.000 0.252 0.000 1.064 417 I HN 0.301 nan 8.210 nan 0.000 0.414 418 L N 0.206 121.530 121.223 0.168 0.000 2.027 418 L HA -0.191 4.228 4.340 0.131 0.000 0.206 418 L C 2.439 179.389 176.870 0.133 0.000 1.074 418 L CA 1.527 56.464 54.840 0.163 0.000 0.745 418 L CB -0.543 41.612 42.059 0.161 0.000 0.898 418 L HN 0.247 nan 8.230 nan 0.000 0.433 419 E N -0.245 120.005 120.200 0.082 0.000 2.152 419 E HA -0.125 4.304 4.350 0.131 0.000 0.192 419 E C 1.702 178.304 176.600 0.003 0.000 0.983 419 E CA 0.575 56.990 56.400 0.026 0.000 0.818 419 E CB 0.073 29.744 29.700 -0.049 0.000 0.758 419 E HN 0.456 nan 8.360 nan 0.000 0.467 420 N N -0.092 118.590 118.700 -0.031 0.000 2.424 420 N HA -0.037 4.781 4.740 0.131 0.000 0.178 420 N C 0.681 176.075 175.510 -0.192 0.000 1.060 420 N CA 0.710 53.683 53.050 -0.129 0.000 0.901 420 N CB 0.369 38.724 38.487 -0.219 0.000 0.979 420 N HN 0.248 nan 8.380 nan 0.000 0.451 421 H N 0.515 119.679 119.070 0.156 0.000 2.512 421 H HA 0.133 4.767 4.556 0.131 0.000 0.276 421 H C 0.295 175.728 175.328 0.175 0.000 1.126 421 H CA -0.198 55.950 56.048 0.166 0.000 1.060 421 H CB 0.535 30.392 29.762 0.159 0.000 1.646 421 H HN 0.417 nan 8.280 nan 0.000 0.571 422 Q N 0.605 120.567 119.800 0.270 0.000 2.312 422 Q HA 0.394 4.813 4.340 0.131 0.000 0.236 422 Q C -0.538 175.671 176.000 0.349 0.000 0.965 422 Q CA -0.287 55.676 55.803 0.267 0.000 0.894 422 Q CB 1.864 30.758 28.738 0.261 0.000 1.225 422 Q HN 0.223 nan 8.270 nan 0.000 0.478 423 E N 0.237 120.555 120.200 0.197 0.000 2.316 423 E HA 0.103 4.531 4.350 0.131 0.000 0.258 423 E C 0.187 176.495 176.600 -0.487 0.000 0.952 423 E CA -0.728 55.684 56.400 0.021 0.000 0.818 423 E CB 1.321 31.008 29.700 -0.023 0.000 1.260 423 E HN 0.710 nan 8.360 nan 0.000 0.416 424 E N 0.806 120.305 120.200 -1.167 0.000 2.085 424 E HA -0.240 4.188 4.350 0.131 0.000 0.194 424 E C 1.040 177.288 176.600 -0.588 0.000 0.994 424 E CA 1.643 57.151 56.400 -1.487 0.000 0.801 424 E CB -0.063 28.866 29.700 -1.284 0.000 0.743 424 E HN 0.460 nan 8.360 nan 0.000 0.453 425 D N -1.026 119.156 120.400 -0.363 0.000 2.363 425 D HA -0.013 4.705 4.640 0.131 0.000 0.220 425 D C 1.338 177.570 176.300 -0.113 0.000 0.994 425 D CA 0.943 54.828 54.000 -0.192 0.000 0.890 425 D CB 0.309 41.023 40.800 -0.143 0.000 0.906 425 D HN 0.282 nan 8.370 nan 0.000 0.530 426 G N -0.842 107.902 108.800 -0.092 0.000 2.238 426 G HA2 -0.246 3.792 3.960 0.131 0.000 0.217 426 G HA3 -0.246 3.792 3.960 0.131 0.000 0.217 426 G C 0.485 175.390 174.900 0.009 0.000 0.996 426 G CA 0.076 45.166 45.100 -0.017 0.000 0.632 426 G HN 0.441 nan 8.290 nan 0.000 0.503 427 T N 1.269 115.817 114.554 -0.010 0.000 2.934 427 T HA 0.406 4.835 4.350 0.131 0.000 0.306 427 T C 0.221 174.961 174.700 0.066 0.000 1.042 427 T CA 0.559 62.668 62.100 0.015 0.000 1.145 427 T CB 2.082 70.950 68.868 0.001 0.000 0.982 427 T HN 0.570 nan 8.240 nan 0.000 0.544 428 V N 5.350 125.316 119.914 0.086 0.000 2.409 428 V HA 0.348 4.546 4.120 0.131 0.000 0.291 428 V C 0.402 176.591 176.094 0.157 0.000 1.020 428 V CA -0.851 61.536 62.300 0.144 0.000 0.848 428 V CB 1.521 33.434 31.823 0.149 0.000 0.990 428 V HN 0.741 nan 8.190 nan 0.000 0.430 429 R N 3.774 124.384 120.500 0.183 0.000 2.390 429 R HA 0.540 4.959 4.340 0.131 0.000 0.291 429 R C -0.396 175.973 176.300 0.115 0.000 1.070 429 R CA -0.520 55.676 56.100 0.161 0.000 1.014 429 R CB 1.398 31.793 30.300 0.158 0.000 1.007 429 R HN 0.721 nan 8.270 nan 0.000 0.466 430 I N 1.478 122.159 120.570 0.184 0.000 2.359 430 I HA 0.389 4.638 4.170 0.131 0.000 0.294 430 I C -2.502 173.670 176.117 0.091 0.000 0.987 430 I CA -2.928 58.453 61.300 0.136 0.000 1.225 430 I CB 1.380 39.526 38.000 0.243 0.000 1.366 430 I HN 0.388 nan 8.210 nan 0.000 0.466 431 P HA 0.013 nan 4.420 nan 0.000 0.261 431 P C -0.140 176.842 177.300 -0.531 0.000 1.173 431 P CA 0.199 63.098 63.100 -0.334 0.000 0.760 431 P CB 0.355 31.887 31.700 -0.280 0.000 0.783 432 K N 2.024 121.885 120.400 -0.899 0.000 2.127 432 K HA -0.164 4.235 4.320 0.131 0.000 0.208 432 K C 1.599 177.614 176.600 -0.974 0.000 1.047 432 K CA 1.488 56.720 56.287 -1.757 0.000 0.927 432 K CB -0.776 30.917 32.500 -1.345 0.000 0.716 432 K HN 0.243 nan 8.250 nan 0.000 0.450 433 V N 1.667 121.243 119.914 -0.563 0.000 2.546 433 V HA -0.221 3.978 4.120 0.131 0.000 0.254 433 V C 1.993 177.915 176.094 -0.286 0.000 1.076 433 V CA 1.602 63.678 62.300 -0.374 0.000 1.087 433 V CB -0.668 30.911 31.823 -0.405 0.000 0.674 433 V HN 0.290 nan 8.190 nan 0.000 0.470 434 L N -2.090 118.962 121.223 -0.286 0.000 2.529 434 L HA 0.055 4.473 4.340 0.131 0.000 0.223 434 L C 2.321 179.262 176.870 0.118 0.000 1.113 434 L CA 0.180 55.002 54.840 -0.030 0.000 0.861 434 L CB -0.399 41.588 42.059 -0.119 0.000 1.012 434 L HN 0.357 nan 8.230 nan 0.000 0.461 435 W N 1.924 123.138 121.300 -0.145 0.000 2.325 435 W HA -0.238 4.500 4.660 0.131 0.000 0.299 435 W C 2.472 178.881 176.519 -0.184 0.000 1.215 435 W CA 1.342 58.583 57.345 -0.173 0.000 1.244 435 W CB -0.785 28.599 29.460 -0.127 0.000 1.140 435 W HN 0.331 nan 8.180 nan 0.000 0.523 436 K N -1.174 119.224 120.400 -0.004 0.000 2.283 436 K HA -0.165 4.233 4.320 0.131 0.000 0.202 436 K C 1.665 178.108 176.600 -0.262 0.000 1.048 436 K CA 1.619 57.791 56.287 -0.191 0.000 0.948 436 K CB -1.065 31.223 32.500 -0.354 0.000 0.742 436 K HN 0.171 nan 8.250 nan 0.000 0.458 437 Y N 1.967 122.251 120.300 -0.028 0.000 2.436 437 Y HA -0.036 4.593 4.550 0.131 0.000 0.288 437 Y C 2.876 178.713 175.900 -0.104 0.000 1.112 437 Y CA 1.149 59.224 58.100 -0.042 0.000 1.220 437 Y CB 0.114 38.559 38.460 -0.025 0.000 1.073 437 Y HN 0.279 nan 8.280 nan 0.000 0.552 438 T N -4.080 110.429 114.554 -0.075 0.000 2.939 438 T HA 0.426 4.854 4.350 0.131 0.000 0.254 438 T C 1.938 176.378 174.700 -0.433 0.000 1.041 438 T CA 0.917 62.763 62.100 -0.423 0.000 1.142 438 T CB -0.140 68.090 68.868 -1.063 0.000 0.874 438 T HN 0.463 nan 8.240 nan 0.000 0.452 439 G N 2.123 110.741 108.800 -0.304 0.000 4.391 439 G HA2 -0.145 3.893 3.960 0.131 0.000 0.210 439 G HA3 -0.145 3.893 3.960 0.131 0.000 0.210 439 G C 0.064 174.848 174.900 -0.192 0.000 1.547 439 G CA -0.159 44.849 45.100 -0.153 0.000 1.103 439 G HN 0.964 nan 8.290 nan 0.000 0.637 440 F N 1.831 121.734 119.950 -0.078 0.000 2.496 440 F HA 0.749 5.354 4.527 0.131 0.000 0.344 440 F C 1.317 176.966 175.800 -0.251 0.000 1.155 440 F CA 0.173 58.086 58.000 -0.145 0.000 1.302 440 F CB 0.588 39.543 39.000 -0.076 0.000 1.159 440 F HN 0.179 nan 8.300 nan 0.000 0.595 441 K N 0.165 120.464 120.400 -0.169 0.000 2.354 441 K HA 0.140 4.538 4.320 0.131 0.000 0.194 441 K C -0.467 176.162 176.600 0.047 0.000 1.038 441 K CA 0.384 56.395 56.287 -0.460 0.000 1.052 441 K CB 0.255 32.168 32.500 -0.977 0.000 0.861 441 K HN 0.879 nan 8.250 nan 0.000 0.535 442 E N 0.205 120.509 120.200 0.174 0.000 2.445 442 E HA 0.422 4.851 4.350 0.131 0.000 0.279 442 E C -1.146 175.513 176.600 0.097 0.000 1.018 442 E CA -0.897 55.602 56.400 0.165 0.000 0.816 442 E CB 1.451 31.196 29.700 0.074 0.000 1.356 442 E HN -0.115 nan 8.360 nan 0.000 0.462 443 I N 1.746 122.337 120.570 0.034 0.000 2.418 443 I HA 0.348 4.596 4.170 0.131 0.000 0.287 443 I C -0.242 175.846 176.117 -0.049 0.000 1.008 443 I CA -1.284 59.960 61.300 -0.092 0.000 1.104 443 I CB 1.830 39.771 38.000 -0.098 0.000 1.264 443 I HN 0.505 nan 8.210 nan 0.000 0.438 444 V N 4.717 124.586 119.914 -0.074 0.000 2.716 444 V HA 0.673 4.871 4.120 0.131 0.000 0.304 444 V C -2.368 173.695 176.094 -0.051 0.000 1.053 444 V CA -2.041 60.229 62.300 -0.050 0.000 0.984 444 V CB 1.056 32.849 31.823 -0.050 0.000 1.021 444 V HN 0.510 nan 8.190 nan 0.000 0.467 445 P HA 0.199 nan 4.420 nan 0.000 0.269 445 P C -0.112 177.165 177.300 -0.038 0.000 1.215 445 P CA 0.136 63.215 63.100 -0.034 0.000 0.780 445 P CB 1.114 32.795 31.700 -0.031 0.000 0.898 446 V N -0.615 119.279 119.914 -0.034 0.000 2.997 446 V HA 0.619 4.818 4.120 0.131 0.000 0.311 446 V C 0.000 176.078 176.094 -0.028 0.000 1.066 446 V CA -0.364 61.915 62.300 -0.034 0.000 1.039 446 V CB 0.883 32.686 31.823 -0.033 0.000 1.081 446 V HN 0.615 nan 8.190 nan 0.000 0.467 447 E N 0.000 120.184 120.200 -0.027 0.000 2.725 447 E HA 0.000 4.428 4.350 0.131 0.000 0.291 447 E CA 0.000 56.386 56.400 -0.023 0.000 0.976 447 E CB 0.000 29.686 29.700 -0.024 0.000 0.812 447 E HN 0.000 nan 8.360 nan 0.000 0.440