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 2zr2_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 0.000 175.920 176.300 -0.634 0.000 1.140 1 M CA 0.000 54.589 55.300 -1.186 0.000 0.988 1 M CB 0.000 31.775 32.600 -1.376 0.000 1.302 2 L N 2.726 123.783 121.223 -0.276 0.000 2.357 2 L HA 0.381 4.805 4.340 0.139 0.000 0.273 2 L C -0.126 176.680 176.870 -0.107 0.000 1.080 2 L CA -0.511 54.268 54.840 -0.101 0.000 0.803 2 L CB 1.182 43.255 42.059 0.024 0.000 1.174 2 L HN 0.651 nan 8.230 nan 0.000 0.443 3 D N 2.101 122.466 120.400 -0.058 0.000 2.358 3 D HA -0.014 4.710 4.640 0.139 0.000 0.258 3 D C 0.859 177.169 176.300 0.017 0.000 1.223 3 D CA -0.088 53.901 54.000 -0.019 0.000 0.886 3 D CB 0.931 41.747 40.800 0.027 0.000 1.120 3 D HN 0.397 nan 8.370 nan 0.000 0.482 4 I N 4.576 125.156 120.570 0.017 0.000 2.315 4 I HA -0.278 3.975 4.170 0.139 0.000 0.251 4 I C 1.884 178.038 176.117 0.062 0.000 1.125 4 I CA 1.639 62.959 61.300 0.033 0.000 1.392 4 I CB 0.025 38.034 38.000 0.014 0.000 1.065 4 I HN 0.435 nan 8.210 nan 0.000 0.424 5 K N -0.142 120.301 120.400 0.072 0.000 2.009 5 K HA -0.191 4.213 4.320 0.139 0.000 0.210 5 K C 2.077 178.718 176.600 0.068 0.000 1.049 5 K CA 1.655 57.990 56.287 0.080 0.000 0.929 5 K CB -0.617 31.934 32.500 0.085 0.000 0.714 5 K HN 0.331 nan 8.250 nan 0.000 0.440 6 L N 1.772 123.032 121.223 0.063 0.000 2.129 6 L HA -0.206 4.218 4.340 0.139 0.000 0.212 6 L C 1.880 178.781 176.870 0.052 0.000 1.087 6 L CA 1.810 56.684 54.840 0.057 0.000 0.757 6 L CB -0.507 41.586 42.059 0.057 0.000 0.896 6 L HN 0.283 nan 8.230 nan 0.000 0.434 7 I N -0.763 119.839 120.570 0.054 0.000 2.406 7 I HA -0.220 4.033 4.170 0.139 0.000 0.249 7 I C 2.698 178.848 176.117 0.055 0.000 1.122 7 I CA 0.485 61.818 61.300 0.054 0.000 1.431 7 I CB -0.251 37.783 38.000 0.057 0.000 1.087 7 I HN 0.231 nan 8.210 nan 0.000 0.424 8 R N 1.051 121.589 120.500 0.063 0.000 2.075 8 R HA -0.116 4.308 4.340 0.139 0.000 0.232 8 R C 1.056 177.389 176.300 0.055 0.000 1.126 8 R CA 1.123 57.263 56.100 0.067 0.000 0.963 8 R CB -0.196 30.154 30.300 0.083 0.000 0.858 8 R HN 0.417 nan 8.270 nan 0.000 0.435 9 E N 0.290 120.522 120.200 0.053 0.000 2.335 9 E HA 0.068 4.501 4.350 0.139 0.000 0.191 9 E C -0.306 176.316 176.600 0.037 0.000 1.077 9 E CA -0.112 56.314 56.400 0.044 0.000 1.010 9 E CB 0.250 29.977 29.700 0.046 0.000 1.141 9 E HN 0.140 nan 8.360 nan 0.000 0.452 10 N N -0.153 118.568 118.700 0.036 0.000 3.721 10 N HA -0.037 4.786 4.740 0.139 0.000 0.122 10 N C -2.312 173.215 175.510 0.028 0.000 0.915 10 N CA -0.191 52.876 53.050 0.028 0.000 3.012 10 N CB 0.195 38.697 38.487 0.025 0.000 1.323 10 N HN 0.019 nan 8.380 nan 0.000 0.795 11 P HA -0.174 nan 4.420 nan 0.000 0.217 11 P C 1.010 178.324 177.300 0.023 0.000 1.148 11 P CA 1.225 64.344 63.100 0.031 0.000 0.834 11 P CB 0.514 32.233 31.700 0.033 0.000 0.783 12 E N 0.004 120.215 120.200 0.017 0.000 2.072 12 E HA -0.110 4.324 4.350 0.139 0.000 0.191 12 E C 2.079 178.682 176.600 0.006 0.000 0.985 12 E CA 0.497 56.904 56.400 0.010 0.000 0.801 12 E CB -0.981 28.724 29.700 0.007 0.000 0.750 12 E HN 0.232 nan 8.360 nan 0.000 0.452 13 L N 1.723 122.950 121.223 0.007 0.000 2.079 13 L HA -0.129 4.294 4.340 0.139 0.000 0.210 13 L C 2.418 179.289 176.870 0.001 0.000 1.081 13 L CA 1.758 56.598 54.840 0.001 0.000 0.752 13 L CB -0.709 41.352 42.059 0.003 0.000 0.896 13 L HN 0.067 nan 8.230 nan 0.000 0.433 14 V N -2.422 117.499 119.914 0.012 0.000 2.407 14 V HA -0.161 4.042 4.120 0.139 0.000 0.245 14 V C 2.525 178.623 176.094 0.006 0.000 1.041 14 V CA 1.206 63.514 62.300 0.014 0.000 1.040 14 V CB -0.791 31.053 31.823 0.035 0.000 0.671 14 V HN 0.328 nan 8.190 nan 0.000 0.455 15 K N 0.916 121.322 120.400 0.010 0.000 2.097 15 K HA -0.121 4.282 4.320 0.139 0.000 0.206 15 K C 2.091 178.684 176.600 -0.011 0.000 1.049 15 K CA 1.808 58.097 56.287 0.002 0.000 0.933 15 K CB -0.381 32.123 32.500 0.006 0.000 0.717 15 K HN 0.500 nan 8.250 nan 0.000 0.442 16 N N 1.098 119.791 118.700 -0.011 0.000 2.300 16 N HA -0.122 4.701 4.740 0.139 0.000 0.179 16 N C 1.305 176.801 175.510 -0.025 0.000 1.016 16 N CA 1.155 54.194 53.050 -0.017 0.000 0.876 16 N CB -0.155 38.322 38.487 -0.016 0.000 0.979 16 N HN 0.198 nan 8.380 nan 0.000 0.432 17 D N 0.233 120.617 120.400 -0.026 0.000 2.149 17 D HA -0.020 4.704 4.640 0.139 0.000 0.201 17 D C 1.767 178.038 176.300 -0.049 0.000 0.972 17 D CA 0.250 54.228 54.000 -0.037 0.000 0.835 17 D CB 0.053 40.831 40.800 -0.036 0.000 0.966 17 D HN -0.063 nan 8.370 nan 0.000 0.476 18 L N 0.403 121.598 121.223 -0.046 0.000 2.187 18 L HA -0.071 4.352 4.340 0.139 0.000 0.213 18 L C 1.954 178.791 176.870 -0.055 0.000 1.100 18 L CA 1.256 56.059 54.840 -0.060 0.000 0.765 18 L CB -0.360 41.671 42.059 -0.047 0.000 0.904 18 L HN 0.234 nan 8.230 nan 0.000 0.437 19 I N -1.463 119.082 120.570 -0.041 0.000 2.400 19 I HA -0.227 4.026 4.170 0.139 0.000 0.248 19 I C 2.168 178.266 176.117 -0.033 0.000 1.109 19 I CA 0.632 61.911 61.300 -0.035 0.000 1.425 19 I CB -0.197 37.787 38.000 -0.027 0.000 1.094 19 I HN 0.124 nan 8.210 nan 0.000 0.425 20 K N 0.656 121.036 120.400 -0.033 0.000 2.211 20 K HA -0.147 4.256 4.320 0.139 0.000 0.204 20 K C 2.098 178.678 176.600 -0.034 0.000 1.047 20 K CA 1.144 57.413 56.287 -0.031 0.000 0.935 20 K CB -0.114 32.367 32.500 -0.032 0.000 0.728 20 K HN 0.292 nan 8.250 nan 0.000 0.452 21 R N -0.832 119.641 120.500 -0.044 0.000 2.200 21 R HA 0.000 4.423 4.340 0.139 0.000 0.208 21 R C 1.203 177.487 176.300 -0.027 0.000 1.033 21 R CA 0.717 56.789 56.100 -0.045 0.000 1.000 21 R CB 0.392 30.644 30.300 -0.080 0.000 0.906 21 R HN 0.406 nan 8.270 nan 0.000 0.462 22 G N 0.851 109.634 108.800 -0.029 0.000 2.175 22 G HA2 -0.202 3.841 3.960 0.139 0.000 0.244 22 G HA3 -0.202 3.841 3.960 0.139 0.000 0.244 22 G C 0.056 174.943 174.900 -0.023 0.000 0.982 22 G CA -0.158 44.930 45.100 -0.020 0.000 0.641 22 G HN 0.246 nan 8.290 nan 0.000 0.527 23 E N 0.770 120.948 120.200 -0.037 0.000 2.594 23 E HA 0.313 4.746 4.350 0.139 0.000 0.300 23 E C 1.888 178.433 176.600 -0.092 0.000 1.568 23 E CA -0.282 56.087 56.400 -0.053 0.000 1.811 23 E CB -0.015 29.644 29.700 -0.069 0.000 1.458 23 E HN 0.430 nan 8.360 nan 0.000 0.470 24 L N 0.632 121.813 121.223 -0.071 0.000 2.079 24 L HA -0.209 4.214 4.340 0.139 0.000 0.210 24 L C 1.935 178.739 176.870 -0.111 0.000 1.081 24 L CA 1.559 56.354 54.840 -0.075 0.000 0.752 24 L CB -0.369 41.661 42.059 -0.048 0.000 0.896 24 L HN 0.216 nan 8.230 nan 0.000 0.433 25 E N -0.439 119.681 120.200 -0.133 0.000 2.515 25 E HA -0.154 4.280 4.350 0.139 0.000 0.201 25 E C 1.389 177.774 176.600 -0.360 0.000 1.071 25 E CA 0.430 56.725 56.400 -0.175 0.000 0.880 25 E CB -0.022 29.598 29.700 -0.133 0.000 0.828 25 E HN 0.498 nan 8.360 nan 0.000 0.540 26 K N 0.187 120.341 120.400 -0.410 0.000 2.402 26 K HA 0.026 4.429 4.320 0.139 0.000 0.204 26 K C 1.939 178.371 176.600 -0.281 0.000 1.056 26 K CA 0.128 56.002 56.287 -0.689 0.000 1.069 26 K CB 0.867 32.926 32.500 -0.734 0.000 0.888 26 K HN -0.009 nan 8.250 nan 0.000 0.546 27 V N 0.244 120.072 119.914 -0.144 0.000 2.427 27 V HA -0.263 3.940 4.120 0.139 0.000 0.248 27 V C 2.054 178.155 176.094 0.011 0.000 1.051 27 V CA 1.701 63.978 62.300 -0.037 0.000 1.048 27 V CB -0.745 31.059 31.823 -0.033 0.000 0.666 27 V HN 0.262 nan 8.190 nan 0.000 0.456 28 K N -1.073 119.322 120.400 -0.010 0.000 2.281 28 K HA -0.210 4.193 4.320 0.139 0.000 0.203 28 K C 1.790 178.468 176.600 0.130 0.000 1.046 28 K CA 1.849 58.164 56.287 0.047 0.000 0.938 28 K CB -0.609 31.917 32.500 0.043 0.000 0.737 28 K HN 0.543 nan 8.250 nan 0.000 0.458 29 W N 1.748 122.966 121.300 -0.136 0.000 2.388 29 W HA -0.072 4.676 4.660 0.147 0.000 0.294 29 W C 2.149 178.534 176.519 -0.223 0.000 1.212 29 W CA 0.158 57.324 57.345 -0.298 0.000 1.271 29 W CB -0.899 28.409 29.460 -0.254 0.000 1.126 29 W HN -0.119 nan 8.180 nan 0.000 0.535 30 V N 0.719 120.711 119.914 0.130 0.000 2.250 30 V HA -0.350 3.853 4.120 0.139 0.000 0.250 30 V C 2.103 178.217 176.094 0.034 0.000 1.060 30 V CA 2.370 64.713 62.300 0.071 0.000 1.030 30 V CB -1.022 30.838 31.823 0.062 0.000 0.643 30 V HN 0.084 nan 8.190 nan 0.000 0.445 31 D N -0.578 119.840 120.400 0.031 0.000 2.084 31 D HA -0.159 4.564 4.640 0.139 0.000 0.194 31 D C 2.277 178.580 176.300 0.006 0.000 0.990 31 D CA 1.149 55.163 54.000 0.024 0.000 0.826 31 D CB -0.261 40.556 40.800 0.028 0.000 0.971 31 D HN 0.355 nan 8.370 nan 0.000 0.453 32 E N 0.924 121.107 120.200 -0.028 0.000 2.097 32 E HA -0.157 4.276 4.350 0.139 0.000 0.196 32 E C 2.412 178.974 176.600 -0.063 0.000 1.000 32 E CA 0.466 56.822 56.400 -0.073 0.000 0.804 32 E CB -0.358 29.207 29.700 -0.225 0.000 0.740 32 E HN 0.405 nan 8.360 nan 0.000 0.454 33 I N 0.342 120.856 120.570 -0.094 0.000 2.142 33 I HA -0.303 3.950 4.170 0.139 0.000 0.240 33 I C 2.520 178.659 176.117 0.037 0.000 1.078 33 I CA 0.911 62.205 61.300 -0.011 0.000 1.343 33 I CB -0.340 37.661 38.000 0.002 0.000 1.046 33 I HN 0.073 nan 8.210 nan 0.000 0.405 34 L N 0.870 122.117 121.223 0.039 0.000 2.083 34 L HA -0.219 4.204 4.340 0.139 0.000 0.209 34 L C 2.598 179.511 176.870 0.072 0.000 1.083 34 L CA 1.608 56.485 54.840 0.062 0.000 0.752 34 L CB -0.632 41.459 42.059 0.054 0.000 0.899 34 L HN 0.319 nan 8.230 nan 0.000 0.433 35 K N 0.433 120.868 120.400 0.057 0.000 2.211 35 K HA -0.119 4.284 4.320 0.139 0.000 0.203 35 K C 1.861 178.511 176.600 0.082 0.000 1.050 35 K CA 1.342 57.667 56.287 0.063 0.000 0.945 35 K CB -0.312 32.217 32.500 0.048 0.000 0.732 35 K HN 0.214 nan 8.250 nan 0.000 0.451 36 L N 0.928 122.201 121.223 0.084 0.000 2.044 36 L HA -0.096 4.328 4.340 0.139 0.000 0.205 36 L C 2.277 179.240 176.870 0.155 0.000 1.075 36 L CA 1.628 56.528 54.840 0.100 0.000 0.747 36 L CB -0.589 41.519 42.059 0.081 0.000 0.903 36 L HN 0.348 nan 8.230 nan 0.000 0.435 37 D N -0.607 119.883 120.400 0.151 0.000 2.123 37 D HA -0.225 4.498 4.640 0.139 0.000 0.196 37 D C 2.049 178.547 176.300 0.330 0.000 0.992 37 D CA 1.728 55.886 54.000 0.264 0.000 0.833 37 D CB 0.165 41.086 40.800 0.200 0.000 0.954 37 D HN 0.022 nan 8.370 nan 0.000 0.455 38 T N -0.757 113.912 114.554 0.192 0.000 2.708 38 T HA -0.168 4.265 4.350 0.139 0.000 0.266 38 T C 1.687 176.463 174.700 0.128 0.000 1.037 38 T CA 1.513 63.695 62.100 0.136 0.000 1.146 38 T CB -0.332 68.589 68.868 0.089 0.000 0.865 38 T HN 0.284 nan 8.240 nan 0.000 0.435 39 E N -0.805 119.480 120.200 0.141 0.000 2.077 39 E HA -0.172 4.261 4.350 0.139 0.000 0.193 39 E C 1.920 178.618 176.600 0.164 0.000 0.989 39 E CA 1.296 57.770 56.400 0.123 0.000 0.800 39 E CB -0.254 29.514 29.700 0.113 0.000 0.746 39 E HN 0.674 nan 8.360 nan 0.000 0.452 40 W N 1.788 123.100 121.300 0.020 0.000 2.335 40 W HA -0.197 4.471 4.660 0.013 0.000 0.311 40 W C 1.949 178.479 176.519 0.018 0.000 1.213 40 W CA 1.984 59.340 57.345 0.020 0.000 1.274 40 W CB -0.224 29.251 29.460 0.026 0.000 1.148 40 W HN -0.056 nan 8.180 nan 0.000 0.498 41 R N -0.770 119.645 120.500 -0.142 0.000 2.075 41 R HA -0.092 4.331 4.340 0.139 0.000 0.232 41 R C 2.226 178.408 176.300 -0.196 0.000 1.126 41 R CA 2.012 57.903 56.100 -0.349 0.000 0.963 41 R CB -1.145 29.044 30.300 -0.186 0.000 0.858 41 R HN 0.119 nan 8.270 nan 0.000 0.435 42 T N 1.421 115.930 114.554 -0.076 0.000 2.684 42 T HA -0.141 4.293 4.350 0.139 0.000 0.267 42 T C 1.679 176.347 174.700 -0.054 0.000 1.036 42 T CA 1.372 63.443 62.100 -0.048 0.000 1.148 42 T CB -0.055 68.809 68.868 -0.006 0.000 0.863 42 T HN 0.265 nan 8.240 nan 0.000 0.436 43 K N 0.734 121.111 120.400 -0.038 0.000 2.147 43 K HA 0.030 4.434 4.320 0.139 0.000 0.205 43 K C 2.249 178.809 176.600 -0.066 0.000 1.049 43 K CA 0.649 56.920 56.287 -0.027 0.000 0.936 43 K CB -0.295 32.215 32.500 0.018 0.000 0.722 43 K HN 0.206 nan 8.250 nan 0.000 0.446 44 L N 1.620 122.754 121.223 -0.147 0.000 2.056 44 L HA -0.159 4.264 4.340 0.139 0.000 0.207 44 L C 2.029 178.821 176.870 -0.131 0.000 1.078 44 L CA 1.900 56.632 54.840 -0.181 0.000 0.749 44 L CB -0.470 41.367 42.059 -0.369 0.000 0.901 44 L HN -0.011 nan 8.230 nan 0.000 0.433 45 K N 0.435 120.757 120.400 -0.129 0.000 2.283 45 K HA -0.223 4.180 4.320 0.139 0.000 0.202 45 K C 1.926 178.492 176.600 -0.057 0.000 1.048 45 K CA 1.401 57.633 56.287 -0.092 0.000 0.948 45 K CB -0.032 32.417 32.500 -0.086 0.000 0.742 45 K HN 0.381 nan 8.250 nan 0.000 0.458 46 E N 0.274 120.447 120.200 -0.046 0.000 2.076 46 E HA -0.017 4.417 4.350 0.139 0.000 0.190 46 E C 1.711 178.302 176.600 -0.015 0.000 0.979 46 E CA 1.146 57.532 56.400 -0.023 0.000 0.807 46 E CB -0.177 29.514 29.700 -0.016 0.000 0.761 46 E HN 0.357 nan 8.360 nan 0.000 0.454 47 I N 0.934 121.490 120.570 -0.024 0.000 2.163 47 I HA -0.310 3.943 4.170 0.139 0.000 0.243 47 I C 1.968 178.081 176.117 -0.007 0.000 1.085 47 I CA 1.129 62.420 61.300 -0.013 0.000 1.347 47 I CB -0.457 37.531 38.000 -0.020 0.000 1.044 47 I HN 0.184 nan 8.210 nan 0.000 0.408 48 N N 0.672 119.360 118.700 -0.021 0.000 2.043 48 N HA -0.201 4.622 4.740 0.139 0.000 0.193 48 N C 1.953 177.475 175.510 0.020 0.000 1.037 48 N CA 1.082 54.126 53.050 -0.010 0.000 0.851 48 N CB -0.517 37.947 38.487 -0.038 0.000 1.027 48 N HN 0.240 nan 8.380 nan 0.000 0.422 49 R N 1.209 121.713 120.500 0.008 0.000 2.113 49 R HA -0.102 4.322 4.340 0.139 0.000 0.244 49 R C 2.256 178.600 176.300 0.073 0.000 1.142 49 R CA 1.062 57.184 56.100 0.037 0.000 0.953 49 R CB -0.757 29.551 30.300 0.014 0.000 0.860 49 R HN 0.292 nan 8.270 nan 0.000 0.438 50 L N -0.249 120.998 121.223 0.039 0.000 2.093 50 L HA -0.138 4.285 4.340 0.139 0.000 0.208 50 L C 2.760 179.650 176.870 0.034 0.000 1.085 50 L CA 1.188 56.047 54.840 0.031 0.000 0.755 50 L CB -0.273 41.794 42.059 0.014 0.000 0.904 50 L HN 0.186 nan 8.230 nan 0.000 0.435 51 R N -1.143 119.383 120.500 0.042 0.000 2.081 51 R HA -0.219 4.204 4.340 0.139 0.000 0.235 51 R C 2.309 178.646 176.300 0.062 0.000 1.131 51 R CA 1.547 57.670 56.100 0.039 0.000 0.960 51 R CB -0.486 29.835 30.300 0.035 0.000 0.856 51 R HN 0.344 nan 8.270 nan 0.000 0.436 52 H N 0.759 119.821 119.070 -0.013 0.000 2.387 52 H HA -0.124 4.514 4.556 0.137 0.000 0.299 52 H C 1.908 177.230 175.328 -0.009 0.000 1.090 52 H CA 1.911 57.952 56.048 -0.011 0.000 1.332 52 H CB 0.089 29.844 29.762 -0.013 0.000 1.386 52 H HN 0.134 nan 8.280 nan 0.000 0.516 53 E N 0.347 120.522 120.200 -0.041 0.000 2.051 53 E HA -0.190 4.243 4.350 0.139 0.000 0.192 53 E C 2.484 179.023 176.600 -0.102 0.000 0.991 53 E CA 1.339 57.680 56.400 -0.098 0.000 0.799 53 E CB -0.193 29.496 29.700 -0.018 0.000 0.748 53 E HN 0.510 nan 8.360 nan 0.000 0.449 54 R N 0.634 121.101 120.500 -0.055 0.000 2.119 54 R HA -0.259 4.165 4.340 0.139 0.000 0.246 54 R C 2.161 178.423 176.300 -0.064 0.000 1.146 54 R CA 2.194 58.268 56.100 -0.043 0.000 0.962 54 R CB -0.629 29.659 30.300 -0.020 0.000 0.863 54 R HN 0.327 nan 8.270 nan 0.000 0.442 55 N N -0.280 118.365 118.700 -0.093 0.000 2.062 55 N HA -0.186 4.637 4.740 0.139 0.000 0.191 55 N C 1.474 176.909 175.510 -0.126 0.000 1.042 55 N CA 1.474 54.463 53.050 -0.101 0.000 0.845 55 N CB 0.019 38.441 38.487 -0.109 0.000 1.024 55 N HN 0.273 nan 8.380 nan 0.000 0.424 56 K N 0.460 120.736 120.400 -0.206 0.000 2.032 56 K HA -0.105 4.298 4.320 0.139 0.000 0.209 56 K C 2.045 178.587 176.600 -0.097 0.000 1.048 56 K CA 1.109 57.296 56.287 -0.166 0.000 0.927 56 K CB -0.098 32.273 32.500 -0.215 0.000 0.712 56 K HN 0.274 nan 8.250 nan 0.000 0.441 57 I N 1.168 121.687 120.570 -0.086 0.000 2.423 57 I HA -0.236 4.017 4.170 0.139 0.000 0.254 57 I C 2.335 178.425 176.117 -0.044 0.000 1.151 57 I CA 1.159 62.426 61.300 -0.054 0.000 1.421 57 I CB -1.458 36.516 38.000 -0.043 0.000 1.079 57 I HN 0.144 nan 8.210 nan 0.000 0.431 58 A N 1.298 124.089 122.820 -0.049 0.000 1.840 58 A HA -0.124 4.279 4.320 0.139 0.000 0.214 58 A C 2.418 179.982 177.584 -0.033 0.000 1.198 58 A CA 2.016 54.031 52.037 -0.036 0.000 0.608 58 A CB -1.138 17.841 19.000 -0.035 0.000 0.839 58 A HN 0.288 nan 8.150 nan 0.000 0.443 59 V N -2.031 117.860 119.914 -0.038 0.000 2.546 59 V HA -0.236 3.967 4.120 0.139 0.000 0.254 59 V C 2.006 178.085 176.094 -0.026 0.000 1.076 59 V CA 2.521 64.803 62.300 -0.030 0.000 1.087 59 V CB -0.887 30.917 31.823 -0.032 0.000 0.674 59 V HN 0.429 nan 8.190 nan 0.000 0.470 60 E N 0.846 121.028 120.200 -0.030 0.000 2.015 60 E HA -0.071 4.362 4.350 0.139 0.000 0.191 60 E C 2.234 178.823 176.600 -0.019 0.000 0.991 60 E CA 1.932 58.317 56.400 -0.025 0.000 0.802 60 E CB -0.445 29.238 29.700 -0.027 0.000 0.759 60 E HN 0.686 nan 8.360 nan 0.000 0.447 61 I N 0.744 121.302 120.570 -0.019 0.000 2.300 61 I HA -0.282 3.971 4.170 0.139 0.000 0.252 61 I C 2.263 178.372 176.117 -0.013 0.000 1.119 61 I CA 1.389 62.680 61.300 -0.015 0.000 1.384 61 I CB -0.483 37.508 38.000 -0.015 0.000 1.062 61 I HN 0.133 nan 8.210 nan 0.000 0.426 62 G N 0.583 109.374 108.800 -0.014 0.000 2.424 62 G HA2 -0.262 3.781 3.960 0.139 0.000 0.214 62 G HA3 -0.262 3.781 3.960 0.139 0.000 0.214 62 G C 1.573 176.467 174.900 -0.011 0.000 1.202 62 G CA 0.578 45.671 45.100 -0.012 0.000 0.793 62 G HN 0.178 nan 8.290 nan 0.000 0.534 63 K N 0.646 121.039 120.400 -0.012 0.000 2.366 63 K HA -0.069 4.334 4.320 0.139 0.000 0.202 63 K C 2.305 178.899 176.600 -0.009 0.000 1.045 63 K CA 1.028 57.309 56.287 -0.010 0.000 0.934 63 K CB -0.138 32.355 32.500 -0.011 0.000 0.746 63 K HN 0.300 nan 8.250 nan 0.000 0.470 64 R N -0.994 119.500 120.500 -0.010 0.000 2.290 64 R HA 0.145 4.568 4.340 0.139 0.000 0.197 64 R C 1.971 178.267 176.300 -0.007 0.000 0.913 64 R CA -0.056 56.039 56.100 -0.008 0.000 1.040 64 R CB 0.038 30.332 30.300 -0.009 0.000 0.992 64 R HN 0.038 nan 8.270 nan 0.000 0.500 65 R N 2.137 122.633 120.500 -0.008 0.000 2.092 65 R HA -0.064 4.360 4.340 0.139 0.000 0.231 65 R C 0.876 177.172 176.300 -0.006 0.000 1.119 65 R CA 1.419 57.515 56.100 -0.007 0.000 0.970 65 R CB 0.146 30.442 30.300 -0.007 0.000 0.864 65 R HN 0.083 nan 8.270 nan 0.000 0.440 66 K N 0.238 120.634 120.400 -0.006 0.000 2.551 66 K HA -0.034 4.369 4.320 0.139 0.000 0.192 66 K C 0.643 177.240 176.600 -0.005 0.000 1.027 66 K CA 0.345 56.630 56.287 -0.005 0.000 1.059 66 K CB 0.333 32.830 32.500 -0.005 0.000 0.831 66 K HN -0.098 nan 8.250 nan 0.000 0.508 67 K N -0.893 119.504 120.400 -0.005 0.000 1.995 67 K HA 0.296 4.699 4.320 0.139 0.000 0.244 67 K C 1.072 177.669 176.600 -0.005 0.000 1.045 67 K CA -0.260 56.024 56.287 -0.005 0.000 0.905 67 K CB 0.075 32.572 32.500 -0.005 0.000 1.543 67 K HN -0.143 nan 8.250 nan 0.000 0.609 68 G N 0.308 109.106 108.800 -0.004 0.000 2.501 68 G HA2 -0.181 3.862 3.960 0.139 0.000 0.220 68 G HA3 -0.181 3.862 3.960 0.139 0.000 0.220 68 G C -0.211 174.686 174.900 -0.005 0.000 1.114 68 G CA 1.114 46.211 45.100 -0.004 0.000 0.757 68 G HN 0.723 nan 8.290 nan 0.000 0.559 69 E N -0.300 119.897 120.200 -0.005 0.000 2.199 69 E HA -0.182 4.251 4.350 0.139 0.000 0.208 69 E C -1.769 174.827 176.600 -0.006 0.000 1.310 69 E CA 0.023 56.419 56.400 -0.006 0.000 0.709 69 E CB -0.445 29.252 29.700 -0.006 0.000 1.127 69 E HN 0.363 nan 8.360 nan 0.000 0.354 70 P HA 0.011 nan 4.420 nan 0.000 0.243 70 P C 0.876 178.173 177.300 -0.006 0.000 1.668 70 P CA 0.330 63.426 63.100 -0.006 0.000 0.898 70 P CB 0.017 31.714 31.700 -0.005 0.000 1.637 71 V N -4.090 115.819 119.914 -0.007 0.000 3.398 71 V HA -0.198 4.005 4.120 0.139 0.000 0.275 71 V C 1.580 177.669 176.094 -0.008 0.000 1.207 71 V CA 1.351 63.646 62.300 -0.008 0.000 1.189 71 V CB -1.048 30.769 31.823 -0.009 0.000 0.838 71 V HN 0.208 nan 8.190 nan 0.000 0.546 72 D N 0.798 121.194 120.400 -0.007 0.000 2.182 72 D HA -0.236 4.488 4.640 0.139 0.000 0.201 72 D C 1.984 178.280 176.300 -0.006 0.000 0.986 72 D CA 1.858 55.855 54.000 -0.006 0.000 0.847 72 D CB 0.309 41.106 40.800 -0.005 0.000 0.942 72 D HN 0.797 nan 8.370 nan 0.000 0.467 73 E N -0.024 120.172 120.200 -0.007 0.000 2.021 73 E HA -0.068 4.365 4.350 0.139 0.000 0.189 73 E C 2.572 179.167 176.600 -0.008 0.000 0.980 73 E CA 0.096 56.492 56.400 -0.007 0.000 0.803 73 E CB 0.013 29.709 29.700 -0.006 0.000 0.766 73 E HN 0.209 nan 8.360 nan 0.000 0.449 74 L N 1.046 122.263 121.223 -0.010 0.000 2.137 74 L HA -0.265 4.158 4.340 0.139 0.000 0.213 74 L C 2.522 179.385 176.870 -0.012 0.000 1.085 74 L CA 0.960 55.792 54.840 -0.012 0.000 0.760 74 L CB -0.485 41.566 42.059 -0.015 0.000 0.893 74 L HN 0.313 nan 8.230 nan 0.000 0.434 75 L N -0.720 120.497 121.223 -0.010 0.000 2.083 75 L HA -0.181 4.242 4.340 0.139 0.000 0.209 75 L C 2.798 179.663 176.870 -0.008 0.000 1.083 75 L CA 1.102 55.936 54.840 -0.009 0.000 0.752 75 L CB -0.600 41.455 42.059 -0.008 0.000 0.899 75 L HN 0.251 nan 8.230 nan 0.000 0.433 76 A N -0.289 122.527 122.820 -0.007 0.000 1.930 76 A HA -0.186 4.218 4.320 0.139 0.000 0.215 76 A C 2.358 179.938 177.584 -0.007 0.000 1.176 76 A CA 1.277 53.310 52.037 -0.006 0.000 0.632 76 A CB -0.285 18.712 19.000 -0.005 0.000 0.819 76 A HN 0.259 nan 8.150 nan 0.000 0.445 77 K N -0.218 120.177 120.400 -0.008 0.000 2.211 77 K HA -0.052 4.351 4.320 0.139 0.000 0.203 77 K C 2.031 178.625 176.600 -0.010 0.000 1.050 77 K CA 1.262 57.544 56.287 -0.009 0.000 0.945 77 K CB -0.087 32.407 32.500 -0.010 0.000 0.732 77 K HN 0.418 nan 8.250 nan 0.000 0.451 78 S N 0.475 116.168 115.700 -0.011 0.000 2.371 78 S HA -0.031 4.522 4.470 0.139 0.000 0.224 78 S C 1.668 176.263 174.600 -0.008 0.000 1.029 78 S CA 0.895 59.088 58.200 -0.012 0.000 0.978 78 S CB -0.037 63.155 63.200 -0.013 0.000 0.833 78 S HN 0.331 nan 8.310 nan 0.000 0.466 79 R N 1.402 121.897 120.500 -0.007 0.000 2.152 79 R HA -0.116 4.307 4.340 0.139 0.000 0.232 79 R C 2.248 178.546 176.300 -0.004 0.000 1.117 79 R CA 1.504 57.601 56.100 -0.005 0.000 0.981 79 R CB -0.217 30.080 30.300 -0.005 0.000 0.870 79 R HN 0.675 nan 8.270 nan 0.000 0.451 80 E N 0.460 120.657 120.200 -0.004 0.000 2.250 80 E HA -0.055 4.378 4.350 0.139 0.000 0.192 80 E C 1.712 178.311 176.600 -0.002 0.000 0.986 80 E CA 0.569 56.968 56.400 -0.003 0.000 0.849 80 E CB -0.110 29.589 29.700 -0.002 0.000 0.797 80 E HN 0.283 nan 8.360 nan 0.000 0.482 81 I N 1.847 122.415 120.570 -0.003 0.000 2.202 81 I HA -0.224 4.029 4.170 0.139 0.000 0.242 81 I C 2.422 178.539 176.117 -0.001 0.000 1.091 81 I CA 1.119 62.417 61.300 -0.002 0.000 1.368 81 I CB -0.290 37.707 38.000 -0.005 0.000 1.058 81 I HN 0.094 nan 8.210 nan 0.000 0.410 82 V N 0.226 120.138 119.914 -0.002 0.000 2.490 82 V HA -0.277 3.926 4.120 0.139 0.000 0.250 82 V C 2.449 178.544 176.094 0.001 0.000 1.061 82 V CA 1.941 64.241 62.300 -0.000 0.000 1.064 82 V CB -1.118 30.704 31.823 -0.002 0.000 0.670 82 V HN 0.411 nan 8.190 nan 0.000 0.461 83 K N 0.600 121.001 120.400 0.000 0.000 2.025 83 K HA -0.220 4.183 4.320 0.139 0.000 0.207 83 K C 2.432 179.034 176.600 0.003 0.000 1.049 83 K CA 1.565 57.853 56.287 0.001 0.000 0.933 83 K CB -0.172 32.328 32.500 0.000 0.000 0.714 83 K HN 0.299 nan 8.250 nan 0.000 0.438 84 R N 1.286 121.788 120.500 0.003 0.000 2.070 84 R HA -0.000 4.423 4.340 0.139 0.000 0.232 84 R C 2.084 178.388 176.300 0.006 0.000 1.138 84 R CA 1.724 57.827 56.100 0.005 0.000 0.936 84 R CB -0.833 29.470 30.300 0.004 0.000 0.839 84 R HN 0.322 nan 8.270 nan 0.000 0.429 85 I N -0.066 120.507 120.570 0.005 0.000 2.143 85 I HA -0.324 3.929 4.170 0.139 0.000 0.245 85 I C 2.176 178.299 176.117 0.009 0.000 1.068 85 I CA 1.915 63.219 61.300 0.007 0.000 1.326 85 I CB -0.854 37.149 38.000 0.006 0.000 1.028 85 I HN 0.493 nan 8.210 nan 0.000 0.412 86 G N 0.146 108.951 108.800 0.008 0.000 2.453 86 G HA2 -0.252 3.792 3.960 0.139 0.000 0.215 86 G HA3 -0.252 3.792 3.960 0.139 0.000 0.215 86 G C 1.444 176.351 174.900 0.011 0.000 1.201 86 G CA 0.778 45.884 45.100 0.009 0.000 0.784 86 G HN 0.422 nan 8.290 nan 0.000 0.545 87 E N 0.120 120.326 120.200 0.009 0.000 2.086 87 E HA -0.159 4.274 4.350 0.139 0.000 0.200 87 E C 2.602 179.213 176.600 0.017 0.000 1.012 87 E CA 1.032 57.438 56.400 0.011 0.000 0.812 87 E CB -0.276 29.430 29.700 0.009 0.000 0.743 87 E HN 0.404 nan 8.360 nan 0.000 0.453 88 L N 0.801 122.035 121.223 0.017 0.000 1.989 88 L HA -0.234 4.189 4.340 0.139 0.000 0.211 88 L C 2.478 179.369 176.870 0.035 0.000 1.071 88 L CA 1.410 56.264 54.840 0.024 0.000 0.749 88 L CB -0.497 41.571 42.059 0.015 0.000 0.890 88 L HN 0.159 nan 8.230 nan 0.000 0.431 89 E N 0.086 120.305 120.200 0.031 0.000 2.070 89 E HA -0.235 4.199 4.350 0.139 0.000 0.197 89 E C 2.017 178.645 176.600 0.046 0.000 1.004 89 E CA 1.450 57.875 56.400 0.041 0.000 0.805 89 E CB -0.151 29.567 29.700 0.030 0.000 0.744 89 E HN 0.492 nan 8.360 nan 0.000 0.451 90 N N 0.810 119.528 118.700 0.031 0.000 2.120 90 N HA -0.166 4.657 4.740 0.139 0.000 0.188 90 N C 1.694 177.224 175.510 0.032 0.000 1.024 90 N CA 1.029 54.094 53.050 0.025 0.000 0.852 90 N CB -0.205 38.289 38.487 0.013 0.000 1.003 90 N HN 0.285 nan 8.380 nan 0.000 0.424 91 E N 0.569 120.791 120.200 0.036 0.000 2.085 91 E HA -0.113 4.320 4.350 0.139 0.000 0.194 91 E C 2.035 178.680 176.600 0.076 0.000 0.994 91 E CA 0.782 57.208 56.400 0.044 0.000 0.801 91 E CB 0.034 29.758 29.700 0.041 0.000 0.743 91 E HN 0.060 nan 8.360 nan 0.000 0.453 92 V N 1.475 121.455 119.914 0.109 0.000 2.343 92 V HA -0.233 3.970 4.120 0.139 0.000 0.247 92 V C 2.333 178.525 176.094 0.164 0.000 1.051 92 V CA 1.557 63.982 62.300 0.208 0.000 1.036 92 V CB -0.385 31.577 31.823 0.232 0.000 0.654 92 V HN 0.225 nan 8.190 nan 0.000 0.451 93 E N 0.044 120.303 120.200 0.098 0.000 2.048 93 E HA -0.239 4.195 4.350 0.139 0.000 0.202 93 E C 2.333 178.936 176.600 0.005 0.000 1.021 93 E CA 1.541 57.970 56.400 0.048 0.000 0.825 93 E CB -0.266 29.451 29.700 0.028 0.000 0.756 93 E HN 0.549 nan 8.360 nan 0.000 0.454 94 E N 0.307 120.507 120.200 0.001 0.000 2.085 94 E HA -0.168 4.265 4.350 0.139 0.000 0.194 94 E C 2.203 178.779 176.600 -0.039 0.000 0.994 94 E CA 0.380 56.762 56.400 -0.029 0.000 0.801 94 E CB -0.374 29.311 29.700 -0.025 0.000 0.743 94 E HN 0.134 nan 8.360 nan 0.000 0.453 95 L N 1.424 122.646 121.223 -0.001 0.000 2.079 95 L HA -0.198 4.225 4.340 0.139 0.000 0.210 95 L C 2.087 178.895 176.870 -0.103 0.000 1.081 95 L CA 1.705 56.543 54.840 -0.004 0.000 0.752 95 L CB -0.430 41.688 42.059 0.099 0.000 0.896 95 L HN 0.037 nan 8.230 nan 0.000 0.433 96 K N -0.957 119.347 120.400 -0.159 0.000 2.062 96 K HA -0.149 4.255 4.320 0.139 0.000 0.205 96 K C 2.058 178.557 176.600 -0.168 0.000 1.051 96 K CA 1.115 57.236 56.287 -0.275 0.000 0.941 96 K CB -0.088 32.259 32.500 -0.255 0.000 0.719 96 K HN 0.239 nan 8.250 nan 0.000 0.440 97 K N 1.063 121.390 120.400 -0.122 0.000 2.103 97 K HA -0.142 4.262 4.320 0.139 0.000 0.207 97 K C 1.928 178.451 176.600 -0.130 0.000 1.048 97 K CA 1.348 57.565 56.287 -0.118 0.000 0.930 97 K CB 0.038 32.468 32.500 -0.116 0.000 0.716 97 K HN 0.094 nan 8.250 nan 0.000 0.444 98 K N 0.515 120.828 120.400 -0.144 0.000 2.103 98 K HA -0.050 4.354 4.320 0.139 0.000 0.204 98 K C 2.116 178.644 176.600 -0.120 0.000 1.052 98 K CA 0.999 57.167 56.287 -0.198 0.000 0.945 98 K CB -0.079 32.339 32.500 -0.137 0.000 0.722 98 K HN 0.130 nan 8.250 nan 0.000 0.443 99 I N 1.701 122.238 120.570 -0.055 0.000 2.179 99 I HA -0.271 3.983 4.170 0.139 0.000 0.242 99 I C 1.786 177.923 176.117 0.033 0.000 1.088 99 I CA 1.260 62.565 61.300 0.009 0.000 1.357 99 I CB -0.274 37.657 38.000 -0.116 0.000 1.051 99 I HN 0.113 nan 8.210 nan 0.000 0.409 100 D N -0.004 120.396 120.400 -0.000 0.000 2.178 100 D HA -0.231 4.493 4.640 0.139 0.000 0.201 100 D C 1.909 178.302 176.300 0.155 0.000 0.980 100 D CA 1.234 55.304 54.000 0.116 0.000 0.842 100 D CB -0.298 40.555 40.800 0.087 0.000 0.948 100 D HN 0.406 nan 8.370 nan 0.000 0.472 101 Y N 0.301 120.496 120.300 -0.175 0.000 2.207 101 Y HA -0.307 4.324 4.550 0.134 0.000 0.287 101 Y C 1.960 177.700 175.900 -0.268 0.000 1.156 101 Y CA 1.646 59.568 58.100 -0.297 0.000 1.182 101 Y CB -0.392 37.751 38.460 -0.529 0.000 0.979 101 Y HN 0.016 nan 8.280 nan 0.000 0.521 102 Y N -0.647 119.606 120.300 -0.080 0.000 2.243 102 Y HA -0.168 4.464 4.550 0.137 0.000 0.293 102 Y C 2.357 178.212 175.900 -0.075 0.000 1.124 102 Y CA 0.883 58.749 58.100 -0.390 0.000 1.159 102 Y CB -0.265 37.895 38.460 -0.500 0.000 1.008 102 Y HN 0.053 nan 8.280 nan 0.000 0.527 103 L N -1.676 119.656 121.223 0.182 0.000 2.079 103 L HA -0.267 4.156 4.340 0.139 0.000 0.210 103 L C 1.805 178.741 176.870 0.111 0.000 1.081 103 L CA 1.407 56.329 54.840 0.136 0.000 0.752 103 L CB -0.518 41.584 42.059 0.072 0.000 0.896 103 L HN 0.398 nan 8.230 nan 0.000 0.433 104 W N -0.275 121.027 121.300 0.002 0.000 2.678 104 W HA -0.038 4.699 4.660 0.128 0.000 0.256 104 W C 2.122 178.777 176.519 0.228 0.000 1.280 104 W CA 0.371 57.742 57.345 0.043 0.000 1.345 104 W CB -0.013 29.540 29.460 0.156 0.000 1.118 104 W HN -0.063 nan 8.180 nan 0.000 0.629 105 R N -0.115 120.664 120.500 0.465 0.000 2.515 105 R HA 0.258 4.681 4.340 0.139 0.000 0.294 105 R C -0.343 176.408 176.300 0.750 0.000 1.021 105 R CA -0.032 56.439 56.100 0.618 0.000 1.081 105 R CB -0.256 30.340 30.300 0.493 0.000 1.263 105 R HN -0.044 nan 8.270 nan 0.000 0.557 106 L N 2.227 123.771 121.223 0.535 0.000 2.333 106 L HA 0.486 4.910 4.340 0.139 0.000 0.280 106 L C -2.127 174.856 176.870 0.188 0.000 1.004 106 L CA -2.456 52.594 54.840 0.350 0.000 0.820 106 L CB 1.935 44.175 42.059 0.303 0.000 1.247 106 L HN -0.099 nan 8.230 nan 0.000 0.416 107 P HA -0.033 nan 4.420 nan 0.000 0.269 107 P C -0.598 176.587 177.300 -0.192 0.000 1.215 107 P CA -0.313 62.437 63.100 -0.583 0.000 0.780 107 P CB 0.670 31.764 31.700 -1.010 0.000 0.898 108 N N 1.406 119.904 118.700 -0.337 0.000 2.344 108 N HA 0.005 4.828 4.740 0.139 0.000 0.236 108 N C -0.122 175.332 175.510 -0.094 0.000 1.279 108 N CA 0.064 53.027 53.050 -0.146 0.000 0.882 108 N CB -0.049 38.230 38.487 -0.347 0.000 1.110 108 N HN 0.200 nan 8.380 nan 0.000 0.436 109 I N 1.868 122.433 120.570 -0.008 0.000 2.416 109 I HA 0.029 4.282 4.170 0.139 0.000 0.288 109 I C 1.237 177.357 176.117 0.006 0.000 1.051 109 I CA -0.239 61.058 61.300 -0.005 0.000 1.375 109 I CB -0.194 37.821 38.000 0.026 0.000 1.407 109 I HN 0.537 nan 8.210 nan 0.000 0.516 110 T N 3.980 118.527 114.554 -0.013 0.000 2.856 110 T HA 0.072 4.505 4.350 0.139 0.000 0.306 110 T C 0.284 175.018 174.700 0.056 0.000 1.062 110 T CA -0.265 61.847 62.100 0.020 0.000 1.083 110 T CB 0.920 69.781 68.868 -0.011 0.000 0.984 110 T HN 0.536 nan 8.240 nan 0.000 0.542 111 H N 2.295 121.368 119.070 0.006 0.000 2.551 111 H HA 0.214 4.853 4.556 0.138 0.000 0.358 111 H C -1.898 173.363 175.328 -0.112 0.000 1.151 111 H CA -1.979 54.021 56.048 -0.081 0.000 1.374 111 H CB 1.404 31.038 29.762 -0.212 0.000 1.473 111 H HN 0.406 nan 8.280 nan 0.000 0.574 112 P HA -0.102 nan 4.420 nan 0.000 0.228 112 P C 1.072 178.361 177.300 -0.019 0.000 1.151 112 P CA 1.253 64.214 63.100 -0.232 0.000 0.770 112 P CB 0.178 31.678 31.700 -0.333 0.000 0.786 113 S N -1.691 114.168 115.700 0.264 0.000 2.593 113 S HA 0.050 4.603 4.470 0.139 0.000 0.217 113 S C 0.770 175.404 174.600 0.057 0.000 0.966 113 S CA -0.321 57.965 58.200 0.143 0.000 0.914 113 S CB -1.149 62.096 63.200 0.074 0.000 0.776 113 S HN 0.072 nan 8.310 nan 0.000 0.523 114 V N 1.733 121.678 119.914 0.053 0.000 2.461 114 V HA 0.528 4.731 4.120 0.139 0.000 0.275 114 V C -2.459 173.637 176.094 0.004 0.000 1.047 114 V CA -2.524 59.785 62.300 0.014 0.000 0.955 114 V CB 0.557 32.385 31.823 0.008 0.000 0.988 114 V HN 0.112 nan 8.190 nan 0.000 0.471 115 P HA 0.120 nan 4.420 nan 0.000 0.268 115 P C -0.384 176.910 177.300 -0.009 0.000 1.208 115 P CA 0.051 63.149 63.100 -0.003 0.000 0.777 115 P CB 0.884 32.583 31.700 -0.001 0.000 0.875 116 V N 1.573 121.481 119.914 -0.011 0.000 2.481 116 V HA 0.752 4.955 4.120 0.139 0.000 0.286 116 V C 0.973 177.060 176.094 -0.013 0.000 1.042 116 V CA 0.287 62.578 62.300 -0.014 0.000 0.928 116 V CB 0.878 32.691 31.823 -0.016 0.000 0.986 116 V HN 1.010 nan 8.190 nan 0.000 0.462 117 G N 3.210 112.002 108.800 -0.013 0.000 2.550 117 G HA2 0.433 4.476 3.960 0.139 0.000 0.293 117 G HA3 0.433 4.476 3.960 0.139 0.000 0.293 117 G C -0.300 174.593 174.900 -0.011 0.000 1.402 117 G CA -0.561 44.532 45.100 -0.011 0.000 0.784 117 G HN 0.497 nan 8.290 nan 0.000 0.482 118 K N -0.737 119.658 120.400 -0.008 0.000 2.168 118 K HA 0.235 4.638 4.320 0.139 0.000 0.201 118 K C 0.171 176.769 176.600 -0.004 0.000 1.049 118 K CA 1.541 57.825 56.287 -0.006 0.000 0.974 118 K CB 0.163 32.661 32.500 -0.004 0.000 0.792 118 K HN 0.688 nan 8.250 nan 0.000 0.463 119 D N -1.546 118.852 120.400 -0.004 0.000 3.103 119 D HA -0.066 4.657 4.640 0.139 0.000 0.337 119 D C 0.385 176.683 176.300 -0.003 0.000 1.356 119 D CA -0.642 53.356 54.000 -0.003 0.000 0.951 119 D CB -0.084 40.716 40.800 0.000 0.000 1.438 119 D HN -0.128 nan 8.370 nan 0.000 0.562 120 E N 0.438 120.637 120.200 -0.001 0.000 2.267 120 E HA -0.210 4.223 4.350 0.139 0.000 0.197 120 E C 0.590 177.190 176.600 -0.000 0.000 0.998 120 E CA 1.072 57.472 56.400 -0.000 0.000 0.830 120 E CB -0.636 29.067 29.700 0.006 0.000 0.751 120 E HN 0.413 nan 8.360 nan 0.000 0.491 121 N N 1.401 120.102 118.700 0.001 0.000 2.396 121 N HA -0.075 4.748 4.740 0.139 0.000 0.180 121 N C 0.837 176.344 175.510 -0.005 0.000 1.028 121 N CA 0.972 54.023 53.050 0.001 0.000 0.893 121 N CB -0.024 38.464 38.487 0.003 0.000 0.967 121 N HN 0.325 nan 8.380 nan 0.000 0.440 122 D N 0.592 120.988 120.400 -0.007 0.000 2.339 122 D HA 0.040 4.763 4.640 0.139 0.000 0.217 122 D C -0.023 176.269 176.300 -0.012 0.000 1.050 122 D CA -0.018 53.977 54.000 -0.009 0.000 0.856 122 D CB 0.125 40.920 40.800 -0.008 0.000 0.922 122 D HN 0.129 nan 8.370 nan 0.000 0.518 123 N N 0.763 119.454 118.700 -0.014 0.000 2.374 123 N HA 0.014 4.838 4.740 0.139 0.000 0.241 123 N C -0.184 175.311 175.510 -0.025 0.000 1.262 123 N CA 0.221 53.261 53.050 -0.017 0.000 0.880 123 N CB 1.244 39.720 38.487 -0.019 0.000 1.105 123 N HN -0.189 nan 8.380 nan 0.000 0.438 124 V N 3.411 123.312 119.914 -0.023 0.000 2.378 124 V HA 0.302 4.506 4.120 0.139 0.000 0.288 124 V C -2.150 173.907 176.094 -0.061 0.000 1.016 124 V CA -1.728 60.554 62.300 -0.030 0.000 0.840 124 V CB 1.692 33.509 31.823 -0.010 0.000 0.994 124 V HN 0.552 nan 8.190 nan 0.000 0.431 125 P HA 0.248 nan 4.420 nan 0.000 0.271 125 P C 0.581 177.776 177.300 -0.175 0.000 1.220 125 P CA 0.136 63.096 63.100 -0.232 0.000 0.768 125 P CB 0.445 32.014 31.700 -0.219 0.000 0.848 126 I N 0.589 121.014 120.570 -0.243 0.000 4.338 126 I HA 0.495 4.749 4.170 0.139 0.000 0.329 126 I C 0.213 176.234 176.117 -0.160 0.000 1.378 126 I CA -0.249 60.967 61.300 -0.139 0.000 1.170 126 I CB 0.425 38.361 38.000 -0.108 0.000 1.206 126 I HN 0.181 nan 8.210 nan 0.000 0.432 127 R N 1.024 121.307 120.500 -0.362 0.000 2.833 127 R HA 0.512 4.936 4.340 0.139 0.000 0.259 127 R C -2.334 173.658 176.300 -0.513 0.000 1.047 127 R CA -0.452 55.517 56.100 -0.219 0.000 0.916 127 R CB 1.308 31.541 30.300 -0.112 0.000 1.259 127 R HN 0.031 nan 8.270 nan 0.000 0.482 128 F N 1.965 121.888 119.950 -0.045 0.000 2.603 128 F HA 0.740 5.350 4.527 0.139 0.000 0.317 128 F C -0.879 174.860 175.800 -0.102 0.000 1.066 128 F CA -0.581 57.364 58.000 -0.091 0.000 0.941 128 F CB 1.969 40.913 39.000 -0.093 0.000 1.291 128 F HN 0.558 nan 8.300 nan 0.000 0.472 129 W N 0.736 121.851 121.300 -0.307 0.000 3.425 129 W HA 0.576 5.319 4.660 0.139 0.000 0.318 129 W C -0.350 176.038 176.519 -0.218 0.000 1.201 129 W CA -0.345 56.783 57.345 -0.361 0.000 1.212 129 W CB 1.916 30.941 29.460 -0.726 0.000 1.355 129 W HN 1.016 nan 8.180 nan 0.000 0.515 130 G N 3.255 111.381 108.800 -1.124 0.000 2.663 130 G HA2 -0.111 3.933 3.960 0.139 0.000 0.686 130 G HA3 -0.111 3.933 3.960 0.139 0.000 0.686 130 G C -1.353 173.322 174.900 -0.374 0.000 1.288 130 G CA -0.666 43.885 45.100 -0.915 0.000 0.836 130 G HN 0.728 nan 8.290 nan 0.000 0.584 131 K N 0.612 120.853 120.400 -0.265 0.000 2.419 131 K HA 0.654 5.057 4.320 0.139 0.000 0.244 131 K C 0.717 177.266 176.600 -0.085 0.000 1.045 131 K CA 0.091 56.289 56.287 -0.148 0.000 1.004 131 K CB 0.277 32.688 32.500 -0.149 0.000 1.376 131 K HN 1.324 nan 8.250 nan 0.000 0.460 132 A N 3.966 126.726 122.820 -0.100 0.000 2.498 132 A HA 0.161 4.564 4.320 0.139 0.000 0.239 132 A C -0.305 177.157 177.584 -0.203 0.000 1.068 132 A CA -0.028 51.892 52.037 -0.196 0.000 0.766 132 A CB 0.244 18.823 19.000 -0.702 0.000 1.003 132 A HN 0.810 nan 8.150 nan 0.000 0.497 133 R N 1.479 121.966 120.500 -0.020 0.000 2.207 133 R HA 0.479 4.903 4.340 0.139 0.000 0.334 133 R C -1.266 175.069 176.300 0.059 0.000 1.013 133 R CA -0.387 55.703 56.100 -0.016 0.000 0.858 133 R CB 1.306 31.616 30.300 0.017 0.000 1.094 133 R HN 0.438 nan 8.270 nan 0.000 0.457 134 V N 3.276 123.146 119.914 -0.074 0.000 2.495 134 V HA 0.245 4.448 4.120 0.139 0.000 0.298 134 V C -0.463 175.690 176.094 0.099 0.000 1.031 134 V CA -1.094 61.216 62.300 0.016 0.000 0.871 134 V CB 1.593 33.192 31.823 -0.373 0.000 0.988 134 V HN 0.701 nan 8.190 nan 0.000 0.432 135 W N 4.206 125.508 121.300 0.004 0.000 2.190 135 W HA 0.251 4.994 4.660 0.139 0.000 0.330 135 W C 1.614 178.068 176.519 -0.107 0.000 1.299 135 W CA -0.618 56.660 57.345 -0.111 0.000 1.215 135 W CB 0.729 30.105 29.460 -0.140 0.000 1.147 135 W HN 0.759 nan 8.180 nan 0.000 0.563 136 K N 2.854 122.964 120.400 -0.484 0.000 2.127 136 K HA -0.184 4.219 4.320 0.139 0.000 0.208 136 K C 1.742 177.872 176.600 -0.784 0.000 1.047 136 K CA 1.904 57.860 56.287 -0.552 0.000 0.927 136 K CB -0.646 31.565 32.500 -0.482 0.000 0.716 136 K HN 0.751 nan 8.250 nan 0.000 0.450 137 G N -0.985 106.816 108.800 -1.664 0.000 2.848 137 G HA2 -0.131 3.913 3.960 0.139 0.000 0.208 137 G HA3 -0.131 3.913 3.960 0.139 0.000 0.208 137 G C 0.671 175.205 174.900 -0.610 0.000 1.152 137 G CA 0.194 44.423 45.100 -1.451 0.000 0.789 137 G HN 0.377 nan 8.290 nan 0.000 0.531 138 H N -0.713 118.298 119.070 -0.098 0.000 2.893 138 H HA 0.209 4.848 4.556 0.139 0.000 0.270 138 H C 2.121 177.496 175.328 0.079 0.000 1.095 138 H CA -0.695 55.431 56.048 0.131 0.000 1.186 138 H CB 0.202 30.170 29.762 0.343 0.000 1.562 138 H HN 0.126 nan 8.280 nan 0.000 0.536 139 L N 1.280 122.529 121.223 0.043 0.000 2.034 139 L HA -0.255 4.168 4.340 0.139 0.000 0.217 139 L C 2.000 178.886 176.870 0.025 0.000 1.077 139 L CA 2.087 56.915 54.840 -0.021 0.000 0.769 139 L CB -0.265 41.745 42.059 -0.082 0.000 0.890 139 L HN 0.322 nan 8.230 nan 0.000 0.435 140 E N -0.367 119.850 120.200 0.028 0.000 2.015 140 E HA -0.285 4.148 4.350 0.139 0.000 0.191 140 E C 2.313 178.950 176.600 0.061 0.000 0.991 140 E CA 1.193 57.608 56.400 0.024 0.000 0.802 140 E CB -0.158 29.548 29.700 0.011 0.000 0.759 140 E HN 0.366 nan 8.360 nan 0.000 0.447 141 R N -0.237 120.336 120.500 0.121 0.000 2.119 141 R HA -0.231 4.193 4.340 0.139 0.000 0.246 141 R C 2.250 178.651 176.300 0.168 0.000 1.146 141 R CA 1.877 58.068 56.100 0.151 0.000 0.962 141 R CB -0.518 29.905 30.300 0.206 0.000 0.863 141 R HN 0.266 nan 8.270 nan 0.000 0.442 142 F N 0.984 120.956 119.950 0.037 0.000 2.051 142 F HA -0.182 4.428 4.527 0.139 0.000 0.296 142 F C 1.800 177.503 175.800 -0.162 0.000 1.122 142 F CA 1.727 59.647 58.000 -0.134 0.000 1.201 142 F CB -0.391 38.339 39.000 -0.450 0.000 0.978 142 F HN -0.016 nan 8.300 nan 0.000 0.472 143 L N 0.137 121.242 121.223 -0.197 0.000 2.129 143 L HA -0.214 4.209 4.340 0.139 0.000 0.212 143 L C 2.578 179.294 176.870 -0.257 0.000 1.087 143 L CA 1.344 56.009 54.840 -0.291 0.000 0.757 143 L CB -0.821 41.163 42.059 -0.125 0.000 0.896 143 L HN 0.266 nan 8.230 nan 0.000 0.434 144 E N -0.033 120.079 120.200 -0.146 0.000 2.028 144 E HA -0.180 4.254 4.350 0.139 0.000 0.191 144 E C 2.245 178.778 176.600 -0.112 0.000 0.988 144 E CA 1.084 57.426 56.400 -0.095 0.000 0.799 144 E CB -0.009 29.673 29.700 -0.029 0.000 0.755 144 E HN 0.468 nan 8.360 nan 0.000 0.447 145 Q N 0.049 119.800 119.800 -0.081 0.000 2.224 145 Q HA -0.061 4.362 4.340 0.139 0.000 0.203 145 Q C 2.037 177.941 176.000 -0.159 0.000 0.970 145 Q CA 1.307 57.084 55.803 -0.042 0.000 0.865 145 Q CB -0.097 28.760 28.738 0.198 0.000 0.922 145 Q HN 0.224 nan 8.270 nan 0.000 0.445 146 S N -0.608 114.873 115.700 -0.364 0.000 2.548 146 S HA 0.027 4.580 4.470 0.139 0.000 0.215 146 S C 0.596 174.819 174.600 -0.630 0.000 0.976 146 S CA -0.041 57.839 58.200 -0.534 0.000 0.908 146 S CB 0.221 62.803 63.200 -1.030 0.000 0.781 146 S HN 0.309 nan 8.310 nan 0.000 0.519 147 Q N 0.083 119.663 119.800 -0.367 0.000 2.468 147 Q HA -0.224 4.199 4.340 0.139 0.000 0.256 147 Q C 1.052 176.862 176.000 -0.317 0.000 0.984 147 Q CA 0.452 56.089 55.803 -0.276 0.000 1.110 147 Q CB -2.318 26.299 28.738 -0.203 0.000 1.527 147 Q HN 1.041 nan 8.270 nan 0.000 0.535 148 G N -0.078 108.511 108.800 -0.352 0.000 2.220 148 G HA2 -0.398 3.645 3.960 0.139 0.000 0.269 148 G HA3 -0.398 3.645 3.960 0.139 0.000 0.269 148 G C 0.564 175.302 174.900 -0.270 0.000 0.977 148 G CA 0.889 45.845 45.100 -0.240 0.000 0.634 148 G HN 0.427 nan 8.290 nan 0.000 0.539 149 K N -0.450 119.656 120.400 -0.489 0.000 2.522 149 K HA 0.386 4.789 4.320 0.139 0.000 0.194 149 K C 0.845 177.135 176.600 -0.515 0.000 1.026 149 K CA 0.381 56.358 56.287 -0.517 0.000 1.119 149 K CB 0.255 32.352 32.500 -0.671 0.000 0.856 149 K HN 0.554 nan 8.250 nan 0.000 0.513 150 M N 1.079 120.448 119.600 -0.384 0.000 2.395 150 M HA 0.214 4.777 4.480 0.139 0.000 0.307 150 M C -1.230 175.135 176.300 0.108 0.000 1.091 150 M CA -0.766 54.451 55.300 -0.138 0.000 0.919 150 M CB 2.123 34.678 32.600 -0.076 0.000 1.662 150 M HN -0.209 nan 8.290 nan 0.000 0.440 151 E N 3.730 123.952 120.200 0.037 0.000 2.376 151 E HA 0.265 4.698 4.350 0.139 0.000 0.266 151 E C -1.840 174.806 176.600 0.078 0.000 1.009 151 E CA 0.526 56.933 56.400 0.012 0.000 0.902 151 E CB 0.339 29.971 29.700 -0.113 0.000 0.972 151 E HN 0.482 nan 8.360 nan 0.000 0.439 152 Y N 0.639 120.838 120.300 -0.169 0.000 2.677 152 Y HA 0.665 5.299 4.550 0.139 0.000 0.334 152 Y C -0.902 174.841 175.900 -0.261 0.000 1.154 152 Y CA -1.268 56.639 58.100 -0.323 0.000 1.070 152 Y CB 1.303 39.355 38.460 -0.681 0.000 1.294 152 Y HN 0.440 nan 8.280 nan 0.000 0.475 153 E N 1.967 122.045 120.200 -0.203 0.000 2.292 153 E HA 0.425 4.858 4.350 0.139 0.000 0.272 153 E C -1.554 174.987 176.600 -0.099 0.000 0.881 153 E CA -0.855 55.425 56.400 -0.199 0.000 0.754 153 E CB 1.850 31.471 29.700 -0.132 0.000 1.201 153 E HN 0.667 nan 8.360 nan 0.000 0.425 154 I N 4.010 124.529 120.570 -0.084 0.000 2.581 154 I HA 0.261 4.515 4.170 0.139 0.000 0.288 154 I C 0.193 176.276 176.117 -0.058 0.000 1.047 154 I CA -0.460 60.813 61.300 -0.045 0.000 1.374 154 I CB 0.665 38.643 38.000 -0.036 0.000 1.423 154 I HN 0.601 nan 8.210 nan 0.000 0.549 155 L N 4.369 125.551 121.223 -0.069 0.000 2.346 155 L HA 0.293 4.716 4.340 0.139 0.000 0.276 155 L C 0.956 177.787 176.870 -0.065 0.000 1.006 155 L CA -0.564 54.186 54.840 -0.150 0.000 0.817 155 L CB 1.926 43.753 42.059 -0.388 0.000 1.272 155 L HN 0.511 nan 8.230 nan 0.000 0.421 156 E N 2.822 123.021 120.200 -0.002 0.000 1.996 156 E HA -0.101 4.332 4.350 0.139 0.000 0.197 156 E C 0.148 176.878 176.600 0.217 0.000 1.002 156 E CA 1.327 57.817 56.400 0.150 0.000 0.840 156 E CB -0.133 29.740 29.700 0.288 0.000 0.786 156 E HN 0.507 nan 8.360 nan 0.000 0.469 157 W N 1.844 123.223 121.300 0.132 0.000 2.079 157 W HA 0.265 5.009 4.660 0.139 0.000 0.354 157 W C 0.152 176.704 176.519 0.055 0.000 1.302 157 W CA -0.681 56.721 57.345 0.096 0.000 1.281 157 W CB 0.020 29.500 29.460 0.033 0.000 1.165 157 W HN -0.069 nan 8.180 nan 0.000 0.603 158 K N 4.071 124.473 120.400 0.003 0.000 2.276 158 K HA 0.208 4.611 4.320 0.139 0.000 0.285 158 K C -1.964 174.441 176.600 -0.326 0.000 1.062 158 K CA -1.675 54.234 56.287 -0.629 0.000 0.918 158 K CB 0.610 32.583 32.500 -0.879 0.000 1.055 158 K HN 0.116 nan 8.250 nan 0.000 0.477 159 P HA 0.034 nan 4.420 nan 0.000 0.271 159 P C -1.076 176.152 177.300 -0.120 0.000 1.216 159 P CA 0.022 62.976 63.100 -0.243 0.000 0.771 159 P CB 0.873 32.379 31.700 -0.324 0.000 0.864 160 K N 2.110 122.527 120.400 0.029 0.000 2.107 160 K HA 0.360 4.764 4.320 0.139 0.000 0.251 160 K C 0.489 177.060 176.600 -0.048 0.000 1.012 160 K CA -0.823 55.451 56.287 -0.022 0.000 0.920 160 K CB 0.472 32.986 32.500 0.024 0.000 1.033 160 K HN 0.424 nan 8.250 nan 0.000 0.478 161 L N 2.374 123.550 121.223 -0.078 0.000 2.418 161 L HA 0.048 4.471 4.340 0.139 0.000 0.265 161 L C 2.243 179.077 176.870 -0.059 0.000 1.143 161 L CA -0.335 54.453 54.840 -0.086 0.000 0.809 161 L CB 0.547 42.525 42.059 -0.135 0.000 1.124 161 L HN 0.847 nan 8.230 nan 0.000 0.456 162 H N 1.794 120.824 119.070 -0.066 0.000 2.387 162 H HA -0.109 4.530 4.556 0.139 0.000 0.299 162 H C 1.587 176.922 175.328 0.011 0.000 1.099 162 H CA 2.015 58.053 56.048 -0.017 0.000 1.315 162 H CB -0.347 29.409 29.762 -0.011 0.000 1.380 162 H HN 0.429 nan 8.280 nan 0.000 0.513 163 V N 2.365 121.762 119.914 -0.860 0.000 2.287 163 V HA -0.268 3.936 4.120 0.139 0.000 0.248 163 V C 2.292 178.278 176.094 -0.181 0.000 1.053 163 V CA 2.173 64.144 62.300 -0.549 0.000 1.027 163 V CB -0.482 31.003 31.823 -0.563 0.000 0.646 163 V HN 0.394 nan 8.190 nan 0.000 0.447 164 D N 0.037 120.345 120.400 -0.153 0.000 2.144 164 D HA -0.101 4.622 4.640 0.139 0.000 0.200 164 D C 2.222 178.511 176.300 -0.019 0.000 0.978 164 D CA 1.148 55.107 54.000 -0.067 0.000 0.833 164 D CB -0.093 40.667 40.800 -0.066 0.000 0.961 164 D HN 0.361 nan 8.370 nan 0.000 0.470 165 L N 0.577 121.796 121.223 -0.007 0.000 2.017 165 L HA -0.166 4.258 4.340 0.139 0.000 0.208 165 L C 2.662 179.558 176.870 0.044 0.000 1.073 165 L CA 0.709 55.569 54.840 0.032 0.000 0.745 165 L CB -0.398 41.700 42.059 0.065 0.000 0.894 165 L HN 0.016 nan 8.230 nan 0.000 0.432 166 L N -0.689 120.575 121.223 0.067 0.000 2.081 166 L HA -0.258 4.165 4.340 0.139 0.000 0.212 166 L C 2.756 179.666 176.870 0.065 0.000 1.080 166 L CA 1.146 56.037 54.840 0.085 0.000 0.754 166 L CB -0.521 41.629 42.059 0.151 0.000 0.893 166 L HN 0.343 nan 8.230 nan 0.000 0.433 167 E N 0.585 120.826 120.200 0.068 0.000 2.028 167 E HA -0.213 4.220 4.350 0.139 0.000 0.191 167 E C 2.147 178.762 176.600 0.024 0.000 0.988 167 E CA 1.742 58.176 56.400 0.055 0.000 0.799 167 E CB -0.144 29.586 29.700 0.050 0.000 0.755 167 E HN 0.617 nan 8.360 nan 0.000 0.447 168 I N -1.191 119.387 120.570 0.013 0.000 2.756 168 I HA -0.142 4.111 4.170 0.139 0.000 0.262 168 I C 1.735 177.848 176.117 -0.007 0.000 1.225 168 I CA 0.977 62.276 61.300 -0.001 0.000 1.472 168 I CB -0.087 37.909 38.000 -0.006 0.000 1.094 168 I HN -0.056 nan 8.210 nan 0.000 0.454 169 L N 1.825 123.047 121.223 -0.001 0.000 2.592 169 L HA 0.454 4.877 4.340 0.139 0.000 0.227 169 L C 1.742 178.598 176.870 -0.024 0.000 1.127 169 L CA 0.723 55.554 54.840 -0.015 0.000 0.884 169 L CB -0.857 41.199 42.059 -0.005 0.000 1.065 169 L HN 0.550 nan 8.230 nan 0.000 0.457 170 G N -0.521 108.272 108.800 -0.011 0.000 2.258 170 G HA2 -0.316 3.727 3.960 0.139 0.000 0.274 170 G HA3 -0.316 3.727 3.960 0.139 0.000 0.274 170 G C 1.072 175.962 174.900 -0.016 0.000 1.021 170 G CA 0.404 45.496 45.100 -0.014 0.000 0.798 170 G HN 0.555 nan 8.290 nan 0.000 0.507 171 G N -1.281 107.516 108.800 -0.006 0.000 3.042 171 G HA2 0.696 4.739 3.960 0.139 0.000 0.212 171 G HA3 0.696 4.739 3.960 0.139 0.000 0.212 171 G C 0.476 175.365 174.900 -0.018 0.000 1.166 171 G CA 1.467 46.563 45.100 -0.006 0.000 0.767 171 G HN 1.835 nan 8.290 nan 0.000 0.546 172 A N -0.433 122.364 122.820 -0.039 0.000 2.586 172 A HA 0.567 4.970 4.320 0.139 0.000 0.291 172 A C -2.329 175.175 177.584 -0.134 0.000 1.062 172 A CA -0.563 51.394 52.037 -0.133 0.000 0.666 172 A CB 1.481 20.285 19.000 -0.327 0.000 1.281 172 A HN -0.021 nan 8.150 nan 0.000 0.421 173 D N 0.514 120.816 120.400 -0.163 0.000 2.476 173 D HA 0.535 5.259 4.640 0.139 0.000 0.251 173 D C -0.454 175.832 176.300 -0.024 0.000 1.291 173 D CA -0.296 53.679 54.000 -0.041 0.000 0.939 173 D CB 0.618 41.404 40.800 -0.023 0.000 1.221 173 D HN 0.248 nan 8.370 nan 0.000 0.567 174 F N 1.992 122.050 119.950 0.181 0.000 2.219 174 F HA 0.119 4.729 4.527 0.139 0.000 0.294 174 F C 2.524 178.433 175.800 0.182 0.000 1.086 174 F CA 0.718 58.837 58.000 0.198 0.000 1.330 174 F CB -0.092 38.989 39.000 0.135 0.000 1.047 174 F HN 0.493 nan 8.300 nan 0.000 0.495 175 A N 0.699 123.705 122.820 0.311 0.000 1.883 175 A HA -0.195 4.208 4.320 0.139 0.000 0.217 175 A C 2.233 179.934 177.584 0.195 0.000 1.186 175 A CA 1.625 53.790 52.037 0.212 0.000 0.624 175 A CB -0.687 18.400 19.000 0.144 0.000 0.822 175 A HN 0.298 nan 8.150 nan 0.000 0.444 176 R N -0.618 119.994 120.500 0.187 0.000 2.148 176 R HA -0.008 4.416 4.340 0.139 0.000 0.227 176 R C 2.364 178.881 176.300 0.362 0.000 1.103 176 R CA 0.928 57.145 56.100 0.194 0.000 0.983 176 R CB -0.392 29.928 30.300 0.034 0.000 0.874 176 R HN 0.531 nan 8.270 nan 0.000 0.451 177 A N 1.364 124.432 122.820 0.412 0.000 1.898 177 A HA -0.058 4.346 4.320 0.139 0.000 0.216 177 A C 2.367 180.058 177.584 0.177 0.000 1.181 177 A CA 1.494 53.676 52.037 0.241 0.000 0.620 177 A CB -0.468 18.648 19.000 0.195 0.000 0.819 177 A HN 0.355 nan 8.150 nan 0.000 0.442 178 A N -0.045 122.908 122.820 0.222 0.000 1.933 178 A HA -0.160 4.243 4.320 0.139 0.000 0.218 178 A C 2.122 179.781 177.584 0.125 0.000 1.175 178 A CA 1.949 54.100 52.037 0.189 0.000 0.628 178 A CB -0.413 18.701 19.000 0.190 0.000 0.814 178 A HN 0.580 nan 8.150 nan 0.000 0.444 179 K N -0.452 120.019 120.400 0.118 0.000 2.097 179 K HA -0.038 4.366 4.320 0.139 0.000 0.205 179 K C 1.645 178.276 176.600 0.050 0.000 1.050 179 K CA 1.518 57.854 56.287 0.081 0.000 0.938 179 K CB -0.146 32.404 32.500 0.082 0.000 0.718 179 K HN 0.219 nan 8.250 nan 0.000 0.442 180 V N 0.106 120.053 119.914 0.055 0.000 2.535 180 V HA -0.064 4.139 4.120 0.139 0.000 0.246 180 V C 1.519 177.542 176.094 -0.118 0.000 1.045 180 V CA 1.753 64.049 62.300 -0.007 0.000 1.058 180 V CB 0.574 32.422 31.823 0.041 0.000 0.689 180 V HN 0.323 nan 8.190 nan 0.000 0.461 181 S N -2.149 113.457 115.700 -0.156 0.000 2.663 181 S HA 0.566 5.119 4.470 0.139 0.000 0.247 181 S C 0.585 175.118 174.600 -0.112 0.000 1.074 181 S CA 0.524 58.516 58.200 -0.345 0.000 0.955 181 S CB 1.680 64.351 63.200 -0.881 0.000 0.901 181 S HN 0.831 nan 8.310 nan 0.000 0.505 182 G N 1.821 110.676 108.800 0.092 0.000 2.331 182 G HA2 0.036 4.079 3.960 0.139 0.000 0.479 182 G HA3 0.036 4.079 3.960 0.139 0.000 0.479 182 G C -0.489 174.622 174.900 0.351 0.000 1.262 182 G CA -0.500 44.729 45.100 0.215 0.000 1.029 182 G HN 0.784 nan 8.290 nan 0.000 0.487 183 S N -0.576 115.322 115.700 0.330 0.000 2.603 183 S HA 0.634 5.187 4.470 0.139 0.000 0.268 183 S C 1.033 175.843 174.600 0.350 0.000 1.317 183 S CA 0.858 59.238 58.200 0.300 0.000 1.012 183 S CB 1.265 64.586 63.200 0.200 0.000 0.926 183 S HN 1.646 nan 8.310 nan 0.000 0.539 184 R N -0.973 119.661 120.500 0.222 0.000 3.951 184 R HA -0.156 4.267 4.340 0.139 0.000 0.352 184 R C -1.096 175.234 176.300 0.050 0.000 1.178 184 R CA 0.967 57.103 56.100 0.060 0.000 0.949 184 R CB -2.366 27.756 30.300 -0.297 0.000 1.452 184 R HN 0.656 nan 8.270 nan 0.000 0.540 185 F N -0.333 119.787 119.950 0.284 0.000 2.557 185 F HA 0.672 5.282 4.527 0.138 0.000 0.336 185 F C 0.476 176.360 175.800 0.141 0.000 1.058 185 F CA -0.594 57.466 58.000 0.100 0.000 0.988 185 F CB 1.273 40.271 39.000 -0.003 0.000 1.275 185 F HN 0.021 nan 8.300 nan 0.000 0.488 186 Y N -1.629 118.790 120.300 0.198 0.000 2.713 186 Y HA 0.586 5.220 4.550 0.139 0.000 0.335 186 Y C -2.312 173.503 175.900 -0.142 0.000 1.222 186 Y CA -2.131 55.968 58.100 -0.001 0.000 1.061 186 Y CB 0.723 39.118 38.460 -0.108 0.000 1.314 186 Y HN 0.439 nan 8.280 nan 0.000 0.453 187 Y N 1.594 121.937 120.300 0.071 0.000 2.352 187 Y HA 0.619 5.252 4.550 0.139 0.000 0.339 187 Y C -0.857 175.092 175.900 0.081 0.000 0.992 187 Y CA -0.839 57.286 58.100 0.042 0.000 1.100 187 Y CB 1.776 40.229 38.460 -0.011 0.000 1.192 187 Y HN 0.508 nan 8.280 nan 0.000 0.458 188 L N 4.659 126.050 121.223 0.279 0.000 2.322 188 L HA 0.581 5.004 4.340 0.139 0.000 0.279 188 L C -0.724 176.218 176.870 0.121 0.000 1.036 188 L CA -0.548 54.388 54.840 0.160 0.000 0.807 188 L CB 1.176 43.340 42.059 0.176 0.000 1.226 188 L HN 0.542 nan 8.230 nan 0.000 0.433 189 L N 3.065 124.325 121.223 0.062 0.000 2.283 189 L HA 0.598 5.021 4.340 0.139 0.000 0.259 189 L C 0.544 177.431 176.870 0.029 0.000 1.027 189 L CA -1.040 53.827 54.840 0.044 0.000 0.828 189 L CB 1.517 43.583 42.059 0.012 0.000 1.380 189 L HN 0.676 nan 8.230 nan 0.000 0.425 190 N N 1.336 120.048 118.700 0.021 0.000 1.133 190 N HA -0.292 4.531 4.740 0.139 0.000 0.111 190 N C 1.045 176.560 175.510 0.009 0.000 0.713 190 N CA 1.785 54.837 53.050 0.003 0.000 0.831 190 N CB -0.602 37.862 38.487 -0.038 0.000 1.095 190 N HN 0.853 nan 8.380 nan 0.000 0.648 191 E N 0.944 121.094 120.200 -0.083 0.000 2.169 191 E HA -0.191 4.243 4.350 0.139 0.000 0.202 191 E C 1.900 178.532 176.600 0.054 0.000 1.016 191 E CA 1.470 57.779 56.400 -0.153 0.000 0.817 191 E CB -0.367 28.984 29.700 -0.582 0.000 0.736 191 E HN 0.534 nan 8.360 nan 0.000 0.462 192 I N 1.386 121.976 120.570 0.032 0.000 2.361 192 I HA -0.165 4.089 4.170 0.139 0.000 0.251 192 I C 2.520 178.707 176.117 0.116 0.000 1.133 192 I CA 0.667 62.015 61.300 0.080 0.000 1.413 192 I CB -0.972 37.055 38.000 0.046 0.000 1.073 192 I HN -0.028 nan 8.210 nan 0.000 0.424 193 V N 0.679 120.664 119.914 0.117 0.000 2.453 193 V HA -0.181 4.022 4.120 0.139 0.000 0.247 193 V C 2.450 178.639 176.094 0.158 0.000 1.048 193 V CA 1.052 63.434 62.300 0.135 0.000 1.049 193 V CB -0.231 31.666 31.823 0.122 0.000 0.672 193 V HN 0.208 nan 8.190 nan 0.000 0.457 194 I N -0.262 120.428 120.570 0.200 0.000 2.353 194 I HA -0.140 4.113 4.170 0.139 0.000 0.248 194 I C 2.330 178.571 176.117 0.207 0.000 1.119 194 I CA 1.400 62.836 61.300 0.226 0.000 1.417 194 I CB -1.050 37.168 38.000 0.363 0.000 1.078 194 I HN 0.326 nan 8.210 nan 0.000 0.421 195 L N 1.140 122.524 121.223 0.268 0.000 2.083 195 L HA -0.207 4.217 4.340 0.139 0.000 0.209 195 L C 2.237 179.178 176.870 0.117 0.000 1.083 195 L CA 1.931 56.893 54.840 0.203 0.000 0.752 195 L CB -0.828 41.371 42.059 0.233 0.000 0.899 195 L HN 0.235 nan 8.230 nan 0.000 0.433 196 D N -0.444 120.033 120.400 0.128 0.000 2.078 196 D HA -0.219 4.504 4.640 0.139 0.000 0.193 196 D C 2.171 178.535 176.300 0.107 0.000 0.990 196 D CA 1.933 56.008 54.000 0.126 0.000 0.827 196 D CB -0.057 40.845 40.800 0.169 0.000 0.975 196 D HN 0.443 nan 8.370 nan 0.000 0.451 197 L N 0.660 121.944 121.223 0.102 0.000 2.042 197 L HA -0.177 4.247 4.340 0.139 0.000 0.210 197 L C 2.884 179.755 176.870 0.002 0.000 1.076 197 L CA 1.203 56.076 54.840 0.055 0.000 0.749 197 L CB -0.608 41.490 42.059 0.065 0.000 0.893 197 L HN 0.039 nan 8.230 nan 0.000 0.432 198 A N 0.367 123.192 122.820 0.009 0.000 1.908 198 A HA -0.195 4.208 4.320 0.139 0.000 0.218 198 A C 2.261 179.726 177.584 -0.199 0.000 1.181 198 A CA 1.577 53.570 52.037 -0.075 0.000 0.627 198 A CB -0.746 18.260 19.000 0.010 0.000 0.818 198 A HN 0.371 nan 8.150 nan 0.000 0.445 199 L N -0.669 120.507 121.223 -0.078 0.000 2.131 199 L HA -0.168 4.255 4.340 0.139 0.000 0.210 199 L C 2.445 179.288 176.870 -0.044 0.000 1.092 199 L CA 1.022 55.836 54.840 -0.044 0.000 0.759 199 L CB -0.419 41.637 42.059 -0.005 0.000 0.903 199 L HN 0.405 nan 8.230 nan 0.000 0.435 200 I N -1.141 119.396 120.570 -0.055 0.000 2.202 200 I HA -0.238 4.015 4.170 0.139 0.000 0.242 200 I C 2.765 178.809 176.117 -0.122 0.000 1.091 200 I CA 0.785 62.047 61.300 -0.063 0.000 1.368 200 I CB -0.282 37.689 38.000 -0.047 0.000 1.058 200 I HN 0.210 nan 8.210 nan 0.000 0.410 201 R N 0.502 120.892 120.500 -0.182 0.000 2.083 201 R HA -0.194 4.229 4.340 0.139 0.000 0.237 201 R C 2.186 178.279 176.300 -0.346 0.000 1.137 201 R CA 1.522 57.484 56.100 -0.231 0.000 0.951 201 R CB -1.303 28.864 30.300 -0.222 0.000 0.851 201 R HN 0.278 nan 8.270 nan 0.000 0.434 202 F N 1.228 120.688 119.950 -0.817 0.000 2.027 202 F HA -0.292 4.318 4.527 0.139 0.000 0.297 202 F C 2.192 177.850 175.800 -0.237 0.000 1.129 202 F CA 1.807 59.453 58.000 -0.589 0.000 1.195 202 F CB -0.969 37.724 39.000 -0.512 0.000 0.960 202 F HN 0.085 nan 8.300 nan 0.000 0.485 203 A N 0.526 123.113 122.820 -0.388 0.000 1.884 203 A HA -0.236 4.167 4.320 0.139 0.000 0.219 203 A C 2.183 179.580 177.584 -0.312 0.000 1.197 203 A CA 2.089 53.883 52.037 -0.405 0.000 0.637 203 A CB -1.476 17.412 19.000 -0.186 0.000 0.827 203 A HN 0.503 nan 8.150 nan 0.000 0.450 204 L N 0.129 121.234 121.223 -0.196 0.000 2.012 204 L HA -0.203 4.220 4.340 0.139 0.000 0.210 204 L C 1.901 178.711 176.870 -0.100 0.000 1.073 204 L CA 2.410 57.181 54.840 -0.116 0.000 0.748 204 L CB -0.909 41.111 42.059 -0.066 0.000 0.891 204 L HN 0.396 nan 8.230 nan 0.000 0.431 205 D N -1.160 119.180 120.400 -0.100 0.000 2.097 205 D HA -0.193 4.530 4.640 0.139 0.000 0.195 205 D C 2.368 178.620 176.300 -0.081 0.000 0.989 205 D CA 0.957 54.937 54.000 -0.034 0.000 0.827 205 D CB -0.029 40.812 40.800 0.069 0.000 0.966 205 D HN 0.082 nan 8.370 nan 0.000 0.456 206 R N 0.271 120.645 120.500 -0.210 0.000 2.073 206 R HA -0.012 4.412 4.340 0.139 0.000 0.234 206 R C 2.236 178.441 176.300 -0.158 0.000 1.134 206 R CA 0.535 56.503 56.100 -0.220 0.000 0.952 206 R CB -0.706 29.348 30.300 -0.410 0.000 0.850 206 R HN 0.167 nan 8.270 nan 0.000 0.433 207 L N 0.217 121.316 121.223 -0.207 0.000 2.201 207 L HA -0.090 4.333 4.340 0.139 0.000 0.212 207 L C 2.127 179.007 176.870 0.016 0.000 1.105 207 L CA 1.462 56.157 54.840 -0.241 0.000 0.775 207 L CB -0.700 41.109 42.059 -0.417 0.000 0.913 207 L HN 0.271 nan 8.230 nan 0.000 0.440 208 I N -0.136 120.450 120.570 0.028 0.000 2.202 208 I HA -0.274 3.979 4.170 0.139 0.000 0.242 208 I C 2.284 178.458 176.117 0.096 0.000 1.091 208 I CA 1.053 62.410 61.300 0.094 0.000 1.368 208 I CB -0.169 37.867 38.000 0.059 0.000 1.058 208 I HN 0.310 nan 8.210 nan 0.000 0.410 209 E N 1.045 121.278 120.200 0.055 0.000 2.160 209 E HA -0.216 4.217 4.350 0.139 0.000 0.195 209 E C 1.639 178.295 176.600 0.094 0.000 0.991 209 E CA 0.946 57.381 56.400 0.058 0.000 0.810 209 E CB -0.093 29.626 29.700 0.031 0.000 0.742 209 E HN 0.446 nan 8.360 nan 0.000 0.466 210 K N -0.310 120.171 120.400 0.134 0.000 2.505 210 K HA 0.065 4.468 4.320 0.139 0.000 0.192 210 K C 0.732 177.524 176.600 0.320 0.000 1.025 210 K CA 0.460 56.880 56.287 0.222 0.000 1.086 210 K CB 0.612 33.257 32.500 0.241 0.000 0.840 210 K HN 0.257 nan 8.250 nan 0.000 0.514 211 G N 1.246 110.196 108.800 0.250 0.000 2.131 211 G HA2 -0.231 3.812 3.960 0.139 0.000 0.223 211 G HA3 -0.231 3.812 3.960 0.139 0.000 0.223 211 G C -0.258 174.704 174.900 0.103 0.000 0.990 211 G CA -0.528 44.661 45.100 0.149 0.000 0.671 211 G HN 0.135 nan 8.290 nan 0.000 0.521 212 F N 2.029 121.980 119.950 0.002 0.000 2.394 212 F HA 0.549 5.160 4.527 0.139 0.000 0.340 212 F C 1.379 177.188 175.800 0.015 0.000 1.105 212 F CA -0.149 57.843 58.000 -0.013 0.000 1.124 212 F CB 1.347 40.351 39.000 0.008 0.000 1.145 212 F HN 0.141 nan 8.300 nan 0.000 0.505 213 T N 2.451 117.088 114.554 0.139 0.000 2.761 213 T HA 0.327 4.760 4.350 0.139 0.000 0.296 213 T C -2.681 172.166 174.700 0.246 0.000 0.934 213 T CA -1.983 60.215 62.100 0.164 0.000 1.091 213 T CB 0.765 69.716 68.868 0.138 0.000 0.896 213 T HN 0.245 nan 8.240 nan 0.000 0.515 214 P HA 0.299 nan 4.420 nan 0.000 0.276 214 P C -0.491 176.877 177.300 0.115 0.000 1.253 214 P CA -0.374 62.809 63.100 0.137 0.000 0.766 214 P CB 1.187 32.941 31.700 0.089 0.000 0.845 215 V N 4.811 124.784 119.914 0.099 0.000 2.789 215 V HA 0.546 4.750 4.120 0.139 0.000 0.311 215 V C -1.018 175.088 176.094 0.020 0.000 1.073 215 V CA -1.196 61.126 62.300 0.037 0.000 0.921 215 V CB 1.981 33.790 31.823 -0.023 0.000 1.009 215 V HN 0.310 nan 8.190 nan 0.000 0.426 216 I N 8.337 128.908 120.570 0.001 0.000 2.354 216 I HA 0.491 4.744 4.170 0.139 0.000 0.286 216 I C -1.968 174.125 176.117 -0.039 0.000 1.007 216 I CA -1.481 59.831 61.300 0.019 0.000 1.167 216 I CB 2.067 40.073 38.000 0.009 0.000 1.320 216 I HN 0.672 nan 8.210 nan 0.000 0.458 217 P HA 0.548 nan 4.420 nan 0.000 0.310 217 P C -2.811 174.396 177.300 -0.155 0.000 1.309 217 P CA -2.022 61.034 63.100 -0.072 0.000 0.769 217 P CB 0.120 31.796 31.700 -0.039 0.000 1.327 218 P HA 0.205 nan 4.420 nan 0.000 0.276 218 P C 0.086 177.402 177.300 0.026 0.000 1.230 218 P CA 0.167 63.170 63.100 -0.161 0.000 0.776 218 P CB 0.089 31.738 31.700 -0.085 0.000 0.888 219 Y N 0.659 120.967 120.300 0.014 0.000 2.523 219 Y HA 0.161 4.794 4.550 0.138 0.000 0.279 219 Y C 1.037 176.958 175.900 0.035 0.000 1.139 219 Y CA -0.119 58.015 58.100 0.057 0.000 1.296 219 Y CB 0.248 38.770 38.460 0.104 0.000 1.045 219 Y HN 0.168 nan 8.280 nan 0.000 0.538 220 M N 1.214 120.891 119.600 0.128 0.000 2.321 220 M HA 0.494 5.058 4.480 0.139 0.000 0.315 220 M C -0.886 175.457 176.300 0.072 0.000 1.052 220 M CA -0.891 54.455 55.300 0.077 0.000 0.936 220 M CB 2.372 34.983 32.600 0.018 0.000 1.639 220 M HN -0.166 nan 8.290 nan 0.000 0.433 221 V N 0.225 120.206 119.914 0.113 0.000 3.141 221 V HA 0.718 4.922 4.120 0.139 0.000 0.312 221 V C -0.694 175.495 176.094 0.157 0.000 1.157 221 V CA -1.191 61.154 62.300 0.075 0.000 1.041 221 V CB 2.034 33.859 31.823 0.003 0.000 1.071 221 V HN 0.920 nan 8.190 nan 0.000 0.441 222 R N 0.327 120.874 120.500 0.078 0.000 2.641 222 R HA 0.398 4.821 4.340 0.139 0.000 0.269 222 R C 1.603 177.958 176.300 0.092 0.000 1.074 222 R CA 0.272 56.476 56.100 0.173 0.000 1.133 222 R CB 0.504 30.943 30.300 0.232 0.000 1.029 222 R HN 0.850 nan 8.270 nan 0.000 0.488 223 R N 2.545 123.164 120.500 0.198 0.000 2.117 223 R HA -0.209 4.214 4.340 0.139 0.000 0.243 223 R C 1.825 178.126 176.300 0.001 0.000 1.143 223 R CA 2.230 58.258 56.100 -0.119 0.000 0.968 223 R CB -0.421 29.819 30.300 -0.100 0.000 0.863 223 R HN 0.734 nan 8.270 nan 0.000 0.444 224 F N -0.203 119.770 119.950 0.038 0.000 2.250 224 F HA -0.136 4.477 4.527 0.142 0.000 0.301 224 F C 1.836 177.686 175.800 0.083 0.000 1.077 224 F CA 1.027 59.066 58.000 0.065 0.000 1.348 224 F CB -0.731 38.301 39.000 0.054 0.000 1.040 224 F HN -0.085 nan 8.300 nan 0.000 0.509 225 V N -0.112 119.304 119.914 -0.831 0.000 2.719 225 V HA -0.048 4.155 4.120 0.139 0.000 0.252 225 V C 2.171 178.097 176.094 -0.281 0.000 1.065 225 V CA 1.695 63.641 62.300 -0.590 0.000 1.086 225 V CB -0.315 31.110 31.823 -0.663 0.000 0.700 225 V HN 0.298 nan 8.190 nan 0.000 0.467 226 E N 1.459 121.536 120.200 -0.205 0.000 2.076 226 E HA -0.139 4.295 4.350 0.139 0.000 0.190 226 E C 2.239 178.741 176.600 -0.163 0.000 0.979 226 E CA 1.691 57.947 56.400 -0.239 0.000 0.807 226 E CB -0.268 29.289 29.700 -0.239 0.000 0.761 226 E HN 1.000 nan 8.360 nan 0.000 0.454 227 E N -0.344 119.954 120.200 0.162 0.000 2.427 227 E HA 0.001 4.435 4.350 0.139 0.000 0.196 227 E C 1.650 178.336 176.600 0.143 0.000 1.028 227 E CA 0.865 57.410 56.400 0.242 0.000 0.864 227 E CB -0.066 29.977 29.700 0.573 0.000 0.813 227 E HN 0.099 nan 8.360 nan 0.000 0.514 228 G N 0.575 109.436 108.800 0.103 0.000 2.939 228 G HA2 -0.022 4.021 3.960 0.139 0.000 0.210 228 G HA3 -0.022 4.021 3.960 0.139 0.000 0.210 228 G C 1.337 176.199 174.900 -0.064 0.000 1.160 228 G CA 0.084 45.225 45.100 0.069 0.000 0.770 228 G HN 0.188 nan 8.290 nan 0.000 0.543 229 S N -0.629 114.981 115.700 -0.150 0.000 2.497 229 S HA 0.183 4.736 4.470 0.139 0.000 0.221 229 S C 1.131 175.684 174.600 -0.079 0.000 1.037 229 S CA 0.756 58.829 58.200 -0.212 0.000 0.920 229 S CB 0.534 63.302 63.200 -0.721 0.000 0.800 229 S HN 0.620 nan 8.310 nan 0.000 0.505 230 T N -0.174 114.324 114.554 -0.093 0.000 2.647 230 T HA 0.563 4.996 4.350 0.139 0.000 0.295 230 T C -0.434 174.281 174.700 0.025 0.000 1.126 230 T CA -0.656 61.438 62.100 -0.009 0.000 1.040 230 T CB 1.216 70.005 68.868 -0.131 0.000 1.472 230 T HN 0.094 nan 8.240 nan 0.000 0.500 231 S N -0.168 115.509 115.700 -0.038 0.000 2.601 231 S HA 0.406 4.959 4.470 0.139 0.000 0.271 231 S C 0.541 175.045 174.600 -0.160 0.000 1.305 231 S CA -0.763 57.376 58.200 -0.101 0.000 1.022 231 S CB -0.189 62.854 63.200 -0.262 0.000 0.940 231 S HN 0.501 nan 8.310 nan 0.000 0.525 232 F N 0.832 120.893 119.950 0.184 0.000 2.373 232 F HA 0.003 4.611 4.527 0.136 0.000 0.300 232 F C 2.232 178.151 175.800 0.197 0.000 1.080 232 F CA 1.036 59.208 58.000 0.285 0.000 1.417 232 F CB -0.967 38.166 39.000 0.223 0.000 1.070 232 F HN 0.671 nan 8.300 nan 0.000 0.546 233 E N 0.010 120.305 120.200 0.159 0.000 2.204 233 E HA -0.197 4.236 4.350 0.139 0.000 0.195 233 E C 1.514 178.139 176.600 0.043 0.000 0.990 233 E CA 1.217 57.658 56.400 0.069 0.000 0.821 233 E CB -0.231 29.424 29.700 -0.076 0.000 0.750 233 E HN 0.307 nan 8.360 nan 0.000 0.477 234 D N -0.149 120.230 120.400 -0.035 0.000 2.264 234 D HA -0.114 4.610 4.640 0.139 0.000 0.208 234 D C 1.182 177.411 176.300 -0.118 0.000 0.966 234 D CA 0.700 54.630 54.000 -0.117 0.000 0.864 234 D CB -0.126 40.548 40.800 -0.211 0.000 0.933 234 D HN 0.182 nan 8.370 nan 0.000 0.499 235 F N 0.801 120.791 119.950 0.066 0.000 2.293 235 F HA -0.046 4.564 4.527 0.138 0.000 0.300 235 F C 2.385 178.231 175.800 0.078 0.000 1.086 235 F CA 0.812 58.866 58.000 0.090 0.000 1.375 235 F CB 0.118 39.188 39.000 0.117 0.000 1.045 235 F HN -0.024 nan 8.300 nan 0.000 0.516 236 E N 0.148 120.475 120.200 0.212 0.000 2.075 236 E HA -0.134 4.299 4.350 0.139 0.000 0.190 236 E C 1.436 178.071 176.600 0.058 0.000 0.969 236 E CA 1.117 57.596 56.400 0.132 0.000 0.815 236 E CB 0.084 29.852 29.700 0.114 0.000 0.776 236 E HN 0.214 nan 8.360 nan 0.000 0.457 237 D N -0.009 120.408 120.400 0.028 0.000 2.183 237 D HA -0.098 4.625 4.640 0.139 0.000 0.205 237 D C 1.796 178.066 176.300 -0.051 0.000 0.962 237 D CA 1.329 55.323 54.000 -0.010 0.000 0.849 237 D CB 0.623 41.415 40.800 -0.014 0.000 0.978 237 D HN 0.265 nan 8.370 nan 0.000 0.488 238 V N -1.096 118.778 119.914 -0.067 0.000 3.250 238 V HA 0.276 4.479 4.120 0.139 0.000 0.240 238 V C 0.578 176.589 176.094 -0.139 0.000 1.275 238 V CA -0.165 62.075 62.300 -0.098 0.000 1.206 238 V CB 0.418 32.205 31.823 -0.060 0.000 0.976 238 V HN -0.126 nan 8.190 nan 0.000 0.467 239 I N 1.728 122.248 120.570 -0.084 0.000 2.371 239 I HA 0.330 4.583 4.170 0.139 0.000 0.290 239 I C -0.702 175.476 176.117 0.101 0.000 1.028 239 I CA -0.520 60.788 61.300 0.014 0.000 1.345 239 I CB 0.696 38.694 38.000 -0.004 0.000 1.407 239 I HN 0.187 nan 8.210 nan 0.000 0.501 240 Y N 6.151 126.557 120.300 0.177 0.000 2.316 240 Y HA 0.316 4.949 4.550 0.139 0.000 0.331 240 Y C 0.411 176.375 175.900 0.108 0.000 1.083 240 Y CA -0.200 57.974 58.100 0.123 0.000 1.206 240 Y CB 0.807 39.300 38.460 0.054 0.000 1.195 240 Y HN 0.451 nan 8.280 nan 0.000 0.497 241 K N 2.607 123.130 120.400 0.204 0.000 2.208 241 K HA 0.669 5.072 4.320 0.139 0.000 0.247 241 K C -1.162 175.356 176.600 -0.135 0.000 0.953 241 K CA -0.965 55.243 56.287 -0.131 0.000 0.837 241 K CB 1.601 33.968 32.500 -0.220 0.000 1.131 241 K HN 0.544 nan 8.250 nan 0.000 0.431 242 V N 1.803 121.570 119.914 -0.246 0.000 2.539 242 V HA 0.321 4.524 4.120 0.139 0.000 0.292 242 V C -0.237 175.769 176.094 -0.147 0.000 1.045 242 V CA -0.456 61.745 62.300 -0.165 0.000 0.945 242 V CB 1.251 32.979 31.823 -0.158 0.000 0.993 242 V HN 0.880 nan 8.190 nan 0.000 0.464 243 E N 3.198 123.339 120.200 -0.098 0.000 2.436 243 E HA 0.010 4.443 4.350 0.139 0.000 0.262 243 E C 0.084 176.640 176.600 -0.074 0.000 1.063 243 E CA 0.717 57.073 56.400 -0.074 0.000 0.944 243 E CB 0.071 29.739 29.700 -0.054 0.000 0.950 243 E HN 0.893 nan 8.360 nan 0.000 0.444 244 D N 1.236 121.601 120.400 -0.058 0.000 2.860 244 D HA -0.186 4.537 4.640 0.139 0.000 0.229 244 D C -0.386 175.885 176.300 -0.049 0.000 1.169 244 D CA 1.414 55.386 54.000 -0.046 0.000 0.737 244 D CB -0.638 40.140 40.800 -0.037 0.000 1.080 244 D HN 0.412 nan 8.370 nan 0.000 0.424 245 E N -0.339 119.818 120.200 -0.072 0.000 2.413 245 E HA 0.268 4.701 4.350 0.139 0.000 0.277 245 E C -0.732 175.823 176.600 -0.075 0.000 0.958 245 E CA -0.672 55.691 56.400 -0.062 0.000 0.779 245 E CB 1.441 31.099 29.700 -0.071 0.000 1.278 245 E HN -0.128 nan 8.360 nan 0.000 0.456 246 D N 2.102 122.501 120.400 -0.000 0.000 2.631 246 D HA 0.337 5.060 4.640 0.139 0.000 0.227 246 D C -1.068 175.296 176.300 0.107 0.000 1.146 246 D CA -0.010 54.048 54.000 0.097 0.000 1.009 246 D CB -0.529 40.361 40.800 0.150 0.000 1.057 246 D HN 0.244 nan 8.370 nan 0.000 0.509 247 L N 2.500 123.672 121.223 -0.083 0.000 2.482 247 L HA 0.424 4.847 4.340 0.139 0.000 0.263 247 L C -1.367 175.346 176.870 -0.262 0.000 0.957 247 L CA -0.994 53.833 54.840 -0.021 0.000 0.836 247 L CB 1.868 43.897 42.059 -0.051 0.000 1.324 247 L HN 0.072 nan 8.230 nan 0.000 0.406 248 Y N 2.389 122.734 120.300 0.076 0.000 2.442 248 Y HA 0.498 5.131 4.550 0.140 0.000 0.344 248 Y C -0.227 175.718 175.900 0.075 0.000 0.976 248 Y CA -0.760 57.405 58.100 0.109 0.000 1.040 248 Y CB 1.961 40.529 38.460 0.180 0.000 1.228 248 Y HN 0.300 nan 8.280 nan 0.000 0.451 249 L N 5.104 126.434 121.223 0.178 0.000 2.410 249 L HA 0.296 4.719 4.340 0.139 0.000 0.273 249 L C 0.280 177.288 176.870 0.230 0.000 1.144 249 L CA -0.412 54.482 54.840 0.091 0.000 0.863 249 L CB 0.160 42.155 42.059 -0.106 0.000 1.140 249 L HN 0.571 nan 8.230 nan 0.000 0.463 250 I N 2.623 123.330 120.570 0.228 0.000 2.648 250 I HA 0.158 4.412 4.170 0.139 0.000 0.284 250 I C -1.624 174.568 176.117 0.124 0.000 1.153 250 I CA -1.318 60.083 61.300 0.168 0.000 1.426 250 I CB 0.492 38.566 38.000 0.124 0.000 1.381 250 I HN 0.451 nan 8.210 nan 0.000 0.571 251 P HA 0.056 nan 4.420 nan 0.000 0.251 251 P C 0.301 177.452 177.300 -0.249 0.000 1.223 251 P CA 0.514 63.554 63.100 -0.100 0.000 0.796 251 P CB 0.416 32.065 31.700 -0.085 0.000 1.068 252 T N -2.561 111.806 114.554 -0.310 0.000 3.003 252 T HA 0.468 4.901 4.350 0.139 0.000 0.354 252 T C 0.389 174.969 174.700 -0.198 0.000 1.651 252 T CA 0.099 62.034 62.100 -0.276 0.000 1.103 252 T CB 0.571 69.273 68.868 -0.276 0.000 1.450 252 T HN -0.180 nan 8.240 nan 0.000 0.484 253 A N 1.924 124.682 122.820 -0.103 0.000 2.121 253 A HA 0.061 4.464 4.320 0.139 0.000 0.218 253 A C 1.918 179.483 177.584 -0.032 0.000 1.154 253 A CA 2.005 54.018 52.037 -0.040 0.000 0.679 253 A CB -0.832 18.162 19.000 -0.009 0.000 0.795 253 A HN 0.955 nan 8.150 nan 0.000 0.458 254 E N -0.058 120.145 120.200 0.005 0.000 2.086 254 E HA -0.319 4.114 4.350 0.139 0.000 0.205 254 E C 1.672 178.347 176.600 0.125 0.000 1.027 254 E CA 1.981 58.474 56.400 0.154 0.000 0.830 254 E CB -0.404 29.413 29.700 0.196 0.000 0.751 254 E HN 0.876 nan 8.360 nan 0.000 0.456 255 H N -0.008 119.045 119.070 -0.028 0.000 2.290 255 H HA -0.071 4.570 4.556 0.140 0.000 0.298 255 H C -0.603 174.641 175.328 -0.140 0.000 1.087 255 H CA 1.309 57.316 56.048 -0.068 0.000 1.291 255 H CB -0.893 28.835 29.762 -0.056 0.000 1.369 255 H HN 0.387 nan 8.280 nan 0.000 0.492 256 P HA -0.114 nan 4.420 nan 0.000 0.221 256 P C 1.418 178.590 177.300 -0.213 0.000 1.150 256 P CA 0.861 63.905 63.100 -0.094 0.000 0.800 256 P CB 0.137 31.807 31.700 -0.051 0.000 0.787 257 L N 0.427 121.463 121.223 -0.312 0.000 2.056 257 L HA -0.038 4.385 4.340 0.139 0.000 0.207 257 L C 2.716 179.158 176.870 -0.713 0.000 1.078 257 L CA 1.805 56.302 54.840 -0.571 0.000 0.749 257 L CB -2.062 39.563 42.059 -0.724 0.000 0.901 257 L HN -0.048 nan 8.230 nan 0.000 0.433 258 A N -1.028 121.365 122.820 -0.711 0.000 2.066 258 A HA 0.029 4.433 4.320 0.139 0.000 0.218 258 A C 2.298 179.854 177.584 -0.045 0.000 1.157 258 A CA 1.279 53.103 52.037 -0.356 0.000 0.670 258 A CB -0.897 18.101 19.000 -0.003 0.000 0.804 258 A HN 0.434 nan 8.150 nan 0.000 0.453 259 G N -1.039 107.696 108.800 -0.108 0.000 2.551 259 G HA2 -0.073 3.970 3.960 0.139 0.000 0.216 259 G HA3 -0.073 3.970 3.960 0.139 0.000 0.216 259 G C 1.469 176.347 174.900 -0.038 0.000 1.137 259 G CA 0.741 45.806 45.100 -0.058 0.000 0.798 259 G HN 0.467 nan 8.290 nan 0.000 0.536 260 M N 0.217 119.725 119.600 -0.152 0.000 2.192 260 M HA -0.136 4.428 4.480 0.139 0.000 0.259 260 M C 1.077 177.143 176.300 -0.390 0.000 1.071 260 M CA 1.342 56.457 55.300 -0.307 0.000 1.082 260 M CB -0.073 32.225 32.600 -0.502 0.000 1.373 260 M HN 0.197 nan 8.290 nan 0.000 0.408 261 H N -0.523 118.594 119.070 0.077 0.000 2.510 261 H HA 0.409 5.047 4.556 0.138 0.000 0.266 261 H C -0.196 175.221 175.328 0.149 0.000 1.146 261 H CA 0.096 56.185 56.048 0.068 0.000 0.993 261 H CB -0.289 29.435 29.762 -0.063 0.000 1.727 261 H HN 0.347 nan 8.280 nan 0.000 0.590 262 A N 1.296 124.264 122.820 0.246 0.000 2.498 262 A HA 0.085 4.489 4.320 0.139 0.000 0.239 262 A C 0.721 178.433 177.584 0.213 0.000 1.068 262 A CA -0.119 52.083 52.037 0.275 0.000 0.766 262 A CB 0.042 19.274 19.000 0.387 0.000 1.003 262 A HN 0.612 nan 8.150 nan 0.000 0.497 263 N N 0.765 119.580 118.700 0.191 0.000 2.746 263 N HA -0.125 4.698 4.740 0.139 0.000 0.250 263 N C -0.372 175.208 175.510 0.117 0.000 1.055 263 N CA 1.669 54.797 53.050 0.131 0.000 0.699 263 N CB -0.862 37.669 38.487 0.075 0.000 0.919 263 N HN 0.886 nan 8.380 nan 0.000 0.548 264 E N -0.269 120.013 120.200 0.136 0.000 2.445 264 E HA 0.635 5.069 4.350 0.139 0.000 0.273 264 E C -0.149 176.502 176.600 0.086 0.000 0.961 264 E CA -0.805 55.658 56.400 0.106 0.000 0.807 264 E CB 1.874 31.651 29.700 0.128 0.000 1.362 264 E HN 0.087 nan 8.360 nan 0.000 0.453 265 I N 2.553 123.154 120.570 0.052 0.000 2.476 265 I HA 0.238 4.492 4.170 0.139 0.000 0.281 265 I C -0.460 175.676 176.117 0.032 0.000 1.040 265 I CA -0.366 60.958 61.300 0.039 0.000 1.094 265 I CB 0.856 38.855 38.000 -0.000 0.000 1.219 265 I HN 0.234 nan 8.210 nan 0.000 0.450 266 L N 4.153 125.410 121.223 0.057 0.000 2.466 266 L HA 0.287 4.710 4.340 0.139 0.000 0.257 266 L C 0.463 177.371 176.870 0.064 0.000 1.189 266 L CA -0.198 54.649 54.840 0.012 0.000 0.813 266 L CB 0.458 42.491 42.059 -0.044 0.000 1.118 266 L HN 0.550 nan 8.230 nan 0.000 0.471 267 D N 0.429 120.844 120.400 0.025 0.000 2.317 267 D HA 0.113 4.836 4.640 0.139 0.000 0.234 267 D C 0.997 177.346 176.300 0.082 0.000 1.112 267 D CA -0.217 53.808 54.000 0.042 0.000 0.840 267 D CB 2.010 42.814 40.800 0.007 0.000 1.078 267 D HN 0.653 nan 8.370 nan 0.000 0.486 268 G N 4.210 113.114 108.800 0.173 0.000 2.517 268 G HA2 -0.283 3.760 3.960 0.139 0.000 0.222 268 G HA3 -0.283 3.760 3.960 0.139 0.000 0.222 268 G C 1.447 176.400 174.900 0.088 0.000 1.109 268 G CA 0.404 45.639 45.100 0.224 0.000 0.746 268 G HN 0.414 nan 8.290 nan 0.000 0.576 269 K N 0.471 120.902 120.400 0.051 0.000 2.515 269 K HA -0.018 4.385 4.320 0.139 0.000 0.196 269 K C 1.374 177.972 176.600 -0.003 0.000 1.038 269 K CA 0.629 56.929 56.287 0.022 0.000 0.967 269 K CB 0.047 32.555 32.500 0.014 0.000 0.780 269 K HN 0.342 nan 8.250 nan 0.000 0.483 270 D N -0.393 119.994 120.400 -0.021 0.000 2.379 270 D HA -0.014 4.709 4.640 0.139 0.000 0.218 270 D C 0.349 176.593 176.300 -0.093 0.000 1.006 270 D CA -0.087 53.876 54.000 -0.063 0.000 0.893 270 D CB 0.235 40.982 40.800 -0.088 0.000 1.019 270 D HN -0.029 nan 8.370 nan 0.000 0.503 271 L N 3.250 124.421 121.223 -0.087 0.000 2.506 271 L HA 0.091 4.515 4.340 0.139 0.000 0.281 271 L C -1.720 175.112 176.870 -0.063 0.000 1.228 271 L CA -0.690 54.081 54.840 -0.114 0.000 0.850 271 L CB -0.737 41.239 42.059 -0.138 0.000 1.110 271 L HN -0.036 nan 8.230 nan 0.000 0.496 272 P HA 0.206 nan 4.420 nan 0.000 0.282 272 P C -0.951 176.161 177.300 -0.312 0.000 1.249 272 P CA -0.543 62.424 63.100 -0.222 0.000 0.806 272 P CB 0.894 32.380 31.700 -0.355 0.000 0.984 273 L N 3.317 124.357 121.223 -0.304 0.000 2.265 273 L HA 0.349 4.772 4.340 0.139 0.000 0.288 273 L C 0.288 176.836 176.870 -0.537 0.000 1.058 273 L CA -0.556 54.037 54.840 -0.411 0.000 0.809 273 L CB 0.331 42.178 42.059 -0.354 0.000 1.179 273 L HN 0.222 nan 8.230 nan 0.000 0.429 274 L N 4.802 125.569 121.223 -0.760 0.000 2.298 274 L HA 0.452 4.875 4.340 0.139 0.000 0.284 274 L C -1.050 175.483 176.870 -0.563 0.000 1.013 274 L CA -0.594 53.734 54.840 -0.854 0.000 0.824 274 L CB 0.831 42.032 42.059 -1.430 0.000 1.221 274 L HN 0.395 nan 8.230 nan 0.000 0.418 275 Y N 2.159 122.559 120.300 0.166 0.000 2.429 275 Y HA 0.565 5.198 4.550 0.138 0.000 0.342 275 Y C -0.096 176.048 175.900 0.407 0.000 1.004 275 Y CA -1.022 57.245 58.100 0.277 0.000 1.075 275 Y CB 2.368 40.967 38.460 0.232 0.000 1.214 275 Y HN 0.183 nan 8.280 nan 0.000 0.455 276 V N 3.187 123.374 119.914 0.454 0.000 2.398 276 V HA 0.814 5.017 4.120 0.139 0.000 0.282 276 V C -0.269 175.921 176.094 0.161 0.000 1.014 276 V CA -0.196 62.253 62.300 0.249 0.000 0.838 276 V CB 0.532 32.432 31.823 0.127 0.000 1.018 276 V HN 0.880 nan 8.190 nan 0.000 0.432 277 G N 4.862 113.736 108.800 0.124 0.000 2.437 277 G HA2 0.665 4.708 3.960 0.139 0.000 0.319 277 G HA3 0.665 4.708 3.960 0.139 0.000 0.319 277 G C -0.980 173.942 174.900 0.037 0.000 1.158 277 G CA -0.560 44.581 45.100 0.068 0.000 0.899 277 G HN 0.997 nan 8.290 nan 0.000 0.502 278 V N 0.126 120.059 119.914 0.032 0.000 2.735 278 V HA 0.864 5.067 4.120 0.139 0.000 0.310 278 V C -0.018 176.085 176.094 0.015 0.000 1.061 278 V CA -0.539 61.763 62.300 0.002 0.000 0.913 278 V CB 1.092 32.910 31.823 -0.009 0.000 1.005 278 V HN 1.379 nan 8.190 nan 0.000 0.428 279 S N 3.650 119.298 115.700 -0.087 0.000 2.614 279 S HA 0.605 5.158 4.470 0.139 0.000 0.280 279 S C -3.444 170.917 174.600 -0.398 0.000 1.111 279 S CA -0.935 57.131 58.200 -0.224 0.000 0.847 279 S CB 2.304 65.462 63.200 -0.071 0.000 1.079 279 S HN 0.566 nan 8.310 nan 0.000 0.452 280 P HA 0.518 nan 4.420 nan 0.000 0.274 280 P C -0.647 176.227 177.300 -0.711 0.000 1.246 280 P CA -0.409 62.377 63.100 -0.524 0.000 0.795 280 P CB 0.384 31.765 31.700 -0.532 0.000 1.006 281 C N 1.130 119.817 119.300 -1.022 0.000 2.498 281 C HA 0.622 5.165 4.460 0.139 0.000 0.316 281 C C -0.465 173.897 174.990 -1.048 0.000 1.209 281 C CA -0.298 58.127 59.018 -0.988 0.000 1.518 281 C CB 0.218 27.094 27.740 -1.440 0.000 2.147 281 C HN 0.418 nan 8.230 nan 0.000 0.483 282 F N 3.096 122.942 119.950 -0.173 0.000 2.493 282 F HA 0.685 5.295 4.527 0.138 0.000 0.329 282 F C 0.525 176.421 175.800 0.160 0.000 1.126 282 F CA -0.616 57.435 58.000 0.085 0.000 0.937 282 F CB 1.121 40.237 39.000 0.193 0.000 1.146 282 F HN 0.338 nan 8.300 nan 0.000 0.442 283 R N 2.666 123.379 120.500 0.356 0.000 2.621 283 R HA 0.366 4.789 4.340 0.139 0.000 0.284 283 R C 0.007 176.380 176.300 0.123 0.000 0.998 283 R CA -0.878 55.318 56.100 0.161 0.000 0.895 283 R CB 2.177 32.572 30.300 0.158 0.000 1.195 283 R HN 0.651 nan 8.270 nan 0.000 0.450 284 K N 1.052 121.303 120.400 -0.248 0.000 2.103 284 K HA -0.073 4.330 4.320 0.139 0.000 0.204 284 K C -0.233 176.435 176.600 0.113 0.000 1.052 284 K CA 0.648 56.787 56.287 -0.247 0.000 0.945 284 K CB 0.202 32.470 32.500 -0.386 0.000 0.722 284 K HN 0.513 nan 8.250 nan 0.000 0.443 285 E N -1.237 118.978 120.200 0.025 0.000 2.440 285 E HA -0.256 4.177 4.350 0.139 0.000 0.246 285 E C 0.667 177.285 176.600 0.030 0.000 1.165 285 E CA 0.660 57.063 56.400 0.004 0.000 0.726 285 E CB -1.724 27.937 29.700 -0.065 0.000 1.271 285 E HN 0.464 nan 8.360 nan 0.000 0.397 286 A N 0.064 122.898 122.820 0.023 0.000 1.917 286 A HA -0.123 4.280 4.320 0.139 0.000 0.219 286 A C 2.416 180.017 177.584 0.028 0.000 1.182 286 A CA 2.275 54.332 52.037 0.035 0.000 0.633 286 A CB -0.824 18.187 19.000 0.019 0.000 0.819 286 A HN 0.507 nan 8.150 nan 0.000 0.448 287 G N -0.888 107.919 108.800 0.012 0.000 2.562 287 G HA2 -0.067 3.976 3.960 0.139 0.000 0.223 287 G HA3 -0.067 3.976 3.960 0.139 0.000 0.223 287 G C 0.925 175.833 174.900 0.013 0.000 1.102 287 G CA 1.758 46.864 45.100 0.010 0.000 0.742 287 G HN 0.802 nan 8.290 nan 0.000 0.587 288 T N -4.327 110.235 114.554 0.013 0.000 2.910 288 T HA 0.710 5.143 4.350 0.139 0.000 0.287 288 T C 0.120 174.837 174.700 0.029 0.000 1.050 288 T CA -0.133 61.975 62.100 0.014 0.000 1.011 288 T CB 2.268 71.135 68.868 -0.001 0.000 1.195 288 T HN 0.629 nan 8.240 nan 0.000 0.540 289 A N -0.799 122.039 122.820 0.030 0.000 2.699 289 A HA 0.733 5.136 4.320 0.139 0.000 0.242 289 A C 0.620 178.226 177.584 0.036 0.000 1.142 289 A CA 0.174 52.241 52.037 0.050 0.000 1.008 289 A CB 0.110 19.145 19.000 0.059 0.000 1.232 289 A HN 2.022 nan 8.150 nan 0.000 0.574 290 G N -0.076 108.734 108.800 0.016 0.000 2.151 290 G HA2 0.255 4.298 3.960 0.139 0.000 0.183 290 G HA3 0.255 4.298 3.960 0.139 0.000 0.183 290 G C -0.298 174.604 174.900 0.003 0.000 1.472 290 G CA 0.241 45.345 45.100 0.007 0.000 1.060 290 G HN 0.224 nan 8.290 nan 0.000 0.641 291 K N 0.560 120.960 120.400 -0.001 0.000 2.274 291 K HA 0.435 4.838 4.320 0.139 0.000 0.219 291 K C 0.999 177.593 176.600 -0.011 0.000 1.058 291 K CA 1.380 57.667 56.287 -0.000 0.000 0.920 291 K CB 0.563 33.068 32.500 0.008 0.000 1.124 291 K HN 0.433 nan 8.250 nan 0.000 0.464 292 D N -1.613 118.776 120.400 -0.018 0.000 2.573 292 D HA -0.011 4.713 4.640 0.139 0.000 0.118 292 D C -0.959 175.306 176.300 -0.058 0.000 1.480 292 D CA 0.166 54.142 54.000 -0.040 0.000 1.470 292 D CB 0.474 41.243 40.800 -0.051 0.000 2.083 292 D HN 0.163 nan 8.370 nan 0.000 0.220 293 T N 0.753 115.268 114.554 -0.064 0.000 2.758 293 T HA 0.134 4.567 4.350 0.139 0.000 0.281 293 T C 0.438 175.123 174.700 -0.026 0.000 0.963 293 T CA 0.144 62.208 62.100 -0.060 0.000 1.201 293 T CB 0.502 69.320 68.868 -0.083 0.000 0.906 293 T HN 0.019 nan 8.240 nan 0.000 0.528 294 K N 2.541 122.870 120.400 -0.119 0.000 2.684 294 K HA 0.217 4.620 4.320 0.139 0.000 0.215 294 K C 1.356 177.728 176.600 -0.379 0.000 1.073 294 K CA -0.348 55.827 56.287 -0.187 0.000 1.197 294 K CB 0.280 32.660 32.500 -0.201 0.000 0.955 294 K HN 0.848 nan 8.250 nan 0.000 0.473 295 G N 1.003 109.667 108.800 -0.227 0.000 3.157 295 G HA2 0.146 4.189 3.960 0.139 0.000 0.206 295 G HA3 0.146 4.189 3.960 0.139 0.000 0.206 295 G C 0.665 175.744 174.900 0.299 0.000 1.903 295 G CA -0.369 44.604 45.100 -0.211 0.000 0.771 295 G HN 0.275 nan 8.290 nan 0.000 0.750 296 I N -2.001 118.841 120.570 0.453 0.000 3.762 296 I HA 0.508 4.762 4.170 0.139 0.000 0.333 296 I C 1.221 177.320 176.117 -0.029 0.000 1.566 296 I CA -0.269 61.069 61.300 0.063 0.000 1.129 296 I CB 0.367 38.227 38.000 -0.233 0.000 1.218 296 I HN 0.168 nan 8.210 nan 0.000 0.456 297 F N 2.611 122.497 119.950 -0.106 0.000 2.179 297 F HA 0.235 4.846 4.527 0.139 0.000 0.292 297 F C 1.337 177.006 175.800 -0.218 0.000 1.089 297 F CA 0.757 58.629 58.000 -0.213 0.000 1.295 297 F CB 0.325 39.227 39.000 -0.163 0.000 1.041 297 F HN 0.072 nan 8.300 nan 0.000 0.487 298 R N 1.411 121.818 120.500 -0.155 0.000 2.487 298 R HA 0.481 4.905 4.340 0.139 0.000 0.288 298 R C -1.633 174.554 176.300 -0.187 0.000 1.394 298 R CA -0.334 55.606 56.100 -0.267 0.000 1.155 298 R CB 0.858 31.082 30.300 -0.126 0.000 1.156 298 R HN 0.079 nan 8.270 nan 0.000 0.553 299 V N -0.474 119.322 119.914 -0.196 0.000 3.181 299 V HA 0.448 4.651 4.120 0.139 0.000 0.314 299 V C 0.869 176.844 176.094 -0.198 0.000 1.173 299 V CA -0.769 61.440 62.300 -0.152 0.000 1.052 299 V CB 1.757 33.667 31.823 0.145 0.000 1.123 299 V HN 0.604 nan 8.190 nan 0.000 0.454 300 H N 0.278 119.224 119.070 -0.208 0.000 2.470 300 H HA 0.120 4.759 4.556 0.139 0.000 0.289 300 H C 0.748 176.027 175.328 -0.082 0.000 1.033 300 H CA 1.502 57.402 56.048 -0.246 0.000 1.331 300 H CB 0.426 29.689 29.762 -0.831 0.000 1.414 300 H HN 0.817 nan 8.280 nan 0.000 0.545 301 Q N -0.012 119.789 119.800 0.002 0.000 2.372 301 Q HA 0.485 4.908 4.340 0.139 0.000 0.273 301 Q C -1.496 174.550 176.000 0.078 0.000 1.078 301 Q CA -0.998 54.723 55.803 -0.137 0.000 0.806 301 Q CB 2.602 31.185 28.738 -0.259 0.000 1.332 301 Q HN 0.049 nan 8.270 nan 0.000 0.435 302 F N -2.371 117.410 119.950 -0.282 0.000 2.693 302 F HA 0.510 5.121 4.527 0.139 0.000 0.309 302 F C -1.492 174.191 175.800 -0.196 0.000 1.129 302 F CA -1.153 56.708 58.000 -0.231 0.000 0.948 302 F CB 1.036 39.944 39.000 -0.154 0.000 1.315 302 F HN 0.626 nan 8.300 nan 0.000 0.447 303 H N 0.903 119.973 119.070 -0.000 0.000 2.467 303 H HA 0.633 5.272 4.556 0.139 0.000 0.331 303 H C -0.903 174.425 175.328 0.000 0.000 1.120 303 H CA -0.960 55.026 56.048 -0.103 0.000 1.270 303 H CB 1.899 31.638 29.762 -0.039 0.000 1.466 303 H HN 0.643 nan 8.280 nan 0.000 0.504 304 K N 2.473 122.903 120.400 0.049 0.000 2.565 304 K HA 0.274 4.677 4.320 0.139 0.000 0.251 304 K C -1.778 174.830 176.600 0.013 0.000 0.956 304 K CA -0.587 55.741 56.287 0.068 0.000 0.809 304 K CB 1.832 34.392 32.500 0.099 0.000 1.267 304 K HN 0.333 nan 8.250 nan 0.000 0.438 305 V N 3.364 123.292 119.914 0.023 0.000 2.406 305 V HA 0.263 4.467 4.120 0.139 0.000 0.272 305 V C -0.187 175.913 176.094 0.010 0.000 1.043 305 V CA -0.332 61.968 62.300 -0.001 0.000 0.915 305 V CB 0.997 32.803 31.823 -0.028 0.000 0.988 305 V HN 0.779 nan 8.190 nan 0.000 0.466 306 E N 3.840 124.056 120.200 0.026 0.000 2.212 306 E HA 0.462 4.895 4.350 0.139 0.000 0.268 306 E C -0.800 175.850 176.600 0.084 0.000 0.902 306 E CA -0.554 55.877 56.400 0.052 0.000 0.779 306 E CB 1.603 31.346 29.700 0.071 0.000 1.172 306 E HN 0.682 nan 8.360 nan 0.000 0.409 307 Q N 2.785 122.627 119.800 0.069 0.000 2.278 307 Q HA 0.419 4.842 4.340 0.139 0.000 0.257 307 Q C -1.197 174.944 176.000 0.234 0.000 0.928 307 Q CA -0.511 55.353 55.803 0.102 0.000 0.932 307 Q CB 1.317 30.037 28.738 -0.030 0.000 1.221 307 Q HN 0.459 nan 8.270 nan 0.000 0.434 308 F N 2.150 122.213 119.950 0.188 0.000 2.551 308 F HA 0.592 5.202 4.527 0.137 0.000 0.316 308 F C -1.339 174.511 175.800 0.083 0.000 1.089 308 F CA -0.857 57.208 58.000 0.107 0.000 0.915 308 F CB 1.491 40.563 39.000 0.121 0.000 1.186 308 F HN 0.250 nan 8.300 nan 0.000 0.456 309 V N 5.681 125.395 119.914 -0.334 0.000 2.686 309 V HA 0.348 4.552 4.120 0.139 0.000 0.306 309 V C -1.445 174.413 176.094 -0.392 0.000 1.065 309 V CA -0.888 61.212 62.300 -0.334 0.000 0.894 309 V CB 1.806 33.319 31.823 -0.517 0.000 1.004 309 V HN 0.604 nan 8.190 nan 0.000 0.424 310 Y N 2.599 122.783 120.300 -0.194 0.000 2.331 310 Y HA 0.705 5.337 4.550 0.137 0.000 0.338 310 Y C 0.556 176.291 175.900 -0.276 0.000 0.992 310 Y CA 0.133 58.160 58.100 -0.121 0.000 1.121 310 Y CB 2.078 40.532 38.460 -0.010 0.000 1.184 310 Y HN 0.643 nan 8.280 nan 0.000 0.469 311 S N 2.887 118.519 115.700 -0.113 0.000 2.651 311 S HA 0.639 5.192 4.470 0.139 0.000 0.279 311 S C -0.993 173.456 174.600 -0.250 0.000 1.148 311 S CA -1.013 57.091 58.200 -0.160 0.000 0.837 311 S CB 1.088 64.240 63.200 -0.080 0.000 1.138 311 S HN 0.710 nan 8.310 nan 0.000 0.478 312 R N 1.466 121.809 120.500 -0.262 0.000 2.490 312 R HA 0.270 4.693 4.340 0.139 0.000 0.280 312 R C -1.866 174.251 176.300 -0.306 0.000 1.077 312 R CA -1.581 54.283 56.100 -0.393 0.000 1.065 312 R CB 0.163 30.351 30.300 -0.188 0.000 1.003 312 R HN 0.429 nan 8.270 nan 0.000 0.470 313 P HA -0.205 nan 4.420 nan 0.000 0.217 313 P C 0.038 177.215 177.300 -0.205 0.000 1.148 313 P CA 1.354 63.951 63.100 -0.838 0.000 0.834 313 P CB 0.278 31.598 31.700 -0.633 0.000 0.783 314 E N -1.030 119.141 120.200 -0.048 0.000 2.427 314 E HA -0.083 4.350 4.350 0.139 0.000 0.196 314 E C 1.563 178.229 176.600 0.111 0.000 1.028 314 E CA 0.676 57.123 56.400 0.078 0.000 0.864 314 E CB -0.410 29.334 29.700 0.072 0.000 0.813 314 E HN 0.361 nan 8.360 nan 0.000 0.514 315 E N -0.324 119.929 120.200 0.089 0.000 2.447 315 E HA 0.038 4.471 4.350 0.139 0.000 0.204 315 E C 1.774 178.504 176.600 0.216 0.000 0.977 315 E CA 0.613 57.102 56.400 0.149 0.000 0.950 315 E CB 0.364 30.190 29.700 0.211 0.000 0.975 315 E HN 0.229 nan 8.360 nan 0.000 0.496 316 S N 0.961 116.739 115.700 0.131 0.000 2.369 316 S HA -0.241 4.312 4.470 0.139 0.000 0.225 316 S C 1.888 176.458 174.600 -0.050 0.000 1.043 316 S CA 1.401 59.604 58.200 0.004 0.000 1.074 316 S CB -1.178 61.943 63.200 -0.132 0.000 0.962 316 S HN 0.351 nan 8.310 nan 0.000 0.433 317 W N 2.078 123.491 121.300 0.189 0.000 2.338 317 W HA -0.012 4.731 4.660 0.138 0.000 0.304 317 W C 2.761 179.349 176.519 0.115 0.000 1.212 317 W CA 0.924 58.355 57.345 0.143 0.000 1.264 317 W CB -0.387 29.120 29.460 0.078 0.000 1.142 317 W HN 0.450 nan 8.180 nan 0.000 0.512 318 E N -0.747 119.589 120.200 0.227 0.000 2.153 318 E HA -0.225 4.208 4.350 0.139 0.000 0.194 318 E C 1.824 178.394 176.600 -0.050 0.000 0.988 318 E CA 1.429 57.846 56.400 0.029 0.000 0.811 318 E CB -0.464 29.173 29.700 -0.106 0.000 0.746 318 E HN 0.414 nan 8.360 nan 0.000 0.466 319 W N -0.191 121.161 121.300 0.087 0.000 2.409 319 W HA -0.086 4.657 4.660 0.139 0.000 0.299 319 W C 2.365 178.956 176.519 0.120 0.000 1.203 319 W CA 1.287 58.673 57.345 0.068 0.000 1.298 319 W CB -0.304 29.156 29.460 -0.001 0.000 1.127 319 W HN 0.302 nan 8.180 nan 0.000 0.528 320 H N -0.048 119.155 119.070 0.222 0.000 2.353 320 H HA -0.234 4.405 4.556 0.139 0.000 0.298 320 H C 1.956 177.412 175.328 0.214 0.000 1.103 320 H CA 1.742 57.875 56.048 0.141 0.000 1.293 320 H CB 0.207 30.008 29.762 0.065 0.000 1.372 320 H HN 0.001 nan 8.280 nan 0.000 0.501 321 E N 0.416 120.766 120.200 0.250 0.000 2.150 321 E HA -0.089 4.344 4.350 0.139 0.000 0.193 321 E C 2.136 178.792 176.600 0.093 0.000 0.985 321 E CA 0.976 57.447 56.400 0.118 0.000 0.814 321 E CB 0.154 29.898 29.700 0.073 0.000 0.752 321 E HN 0.439 nan 8.360 nan 0.000 0.466 322 K N 0.019 120.495 120.400 0.127 0.000 2.031 322 K HA -0.036 4.368 4.320 0.139 0.000 0.205 322 K C 2.286 179.005 176.600 0.198 0.000 1.049 322 K CA 1.431 57.791 56.287 0.122 0.000 0.939 322 K CB -0.331 32.213 32.500 0.073 0.000 0.717 322 K HN 0.289 nan 8.250 nan 0.000 0.438 323 I N -0.678 120.071 120.570 0.298 0.000 2.179 323 I HA -0.223 4.030 4.170 0.139 0.000 0.242 323 I C 2.327 178.511 176.117 0.111 0.000 1.088 323 I CA 1.215 62.640 61.300 0.209 0.000 1.357 323 I CB -0.495 37.633 38.000 0.213 0.000 1.051 323 I HN -0.040 nan 8.210 nan 0.000 0.409 324 I N 1.726 122.377 120.570 0.136 0.000 2.264 324 I HA -0.248 4.006 4.170 0.139 0.000 0.248 324 I C 2.682 178.787 176.117 -0.020 0.000 1.111 324 I CA 1.589 62.925 61.300 0.061 0.000 1.382 324 I CB -0.570 37.474 38.000 0.073 0.000 1.060 324 I HN 0.164 nan 8.210 nan 0.000 0.418 325 R N 0.412 120.906 120.500 -0.009 0.000 2.148 325 R HA -0.017 4.406 4.340 0.139 0.000 0.223 325 R C 1.901 178.183 176.300 -0.030 0.000 1.088 325 R CA 0.894 56.975 56.100 -0.031 0.000 0.985 325 R CB -1.008 29.282 30.300 -0.016 0.000 0.880 325 R HN 0.494 nan 8.270 nan 0.000 0.451 326 N N 1.323 120.016 118.700 -0.011 0.000 2.166 326 N HA -0.109 4.715 4.740 0.139 0.000 0.186 326 N C 1.708 177.179 175.510 -0.065 0.000 1.019 326 N CA 1.442 54.463 53.050 -0.047 0.000 0.856 326 N CB -0.135 38.306 38.487 -0.077 0.000 0.993 326 N HN 0.189 nan 8.380 nan 0.000 0.426 327 A N 1.466 124.261 122.820 -0.043 0.000 1.897 327 A HA -0.097 4.306 4.320 0.139 0.000 0.215 327 A C 2.084 179.674 177.584 0.011 0.000 1.181 327 A CA 1.081 53.119 52.037 0.001 0.000 0.620 327 A CB -0.398 18.596 19.000 -0.011 0.000 0.821 327 A HN 0.285 nan 8.150 nan 0.000 0.443 328 E N -0.167 119.966 120.200 -0.111 0.000 2.085 328 E HA -0.220 4.213 4.350 0.139 0.000 0.194 328 E C 1.968 178.484 176.600 -0.141 0.000 0.994 328 E CA 1.352 57.618 56.400 -0.223 0.000 0.801 328 E CB -0.194 29.410 29.700 -0.161 0.000 0.743 328 E HN 0.716 nan 8.360 nan 0.000 0.453 329 E N 0.637 120.784 120.200 -0.089 0.000 2.085 329 E HA -0.198 4.235 4.350 0.139 0.000 0.194 329 E C 2.241 178.818 176.600 -0.038 0.000 0.994 329 E CA 0.818 57.170 56.400 -0.080 0.000 0.801 329 E CB -0.088 29.579 29.700 -0.055 0.000 0.743 329 E HN 0.241 nan 8.360 nan 0.000 0.453 330 L N -0.250 120.969 121.223 -0.008 0.000 1.989 330 L HA -0.199 4.224 4.340 0.139 0.000 0.211 330 L C 2.349 179.222 176.870 0.006 0.000 1.071 330 L CA 1.287 56.159 54.840 0.053 0.000 0.749 330 L CB -0.493 41.537 42.059 -0.048 0.000 0.890 330 L HN 0.119 nan 8.230 nan 0.000 0.431 331 F N -0.057 119.857 119.950 -0.061 0.000 2.293 331 F HA -0.197 4.413 4.527 0.139 0.000 0.300 331 F C 2.718 178.462 175.800 -0.093 0.000 1.086 331 F CA 1.107 59.075 58.000 -0.053 0.000 1.375 331 F CB -0.316 38.596 39.000 -0.146 0.000 1.045 331 F HN 0.106 nan 8.300 nan 0.000 0.516 332 Q N 0.103 119.790 119.800 -0.188 0.000 2.046 332 Q HA -0.188 4.236 4.340 0.139 0.000 0.200 332 Q C 2.082 178.017 176.000 -0.109 0.000 0.975 332 Q CA 1.561 56.985 55.803 -0.632 0.000 0.836 332 Q CB -0.277 27.916 28.738 -0.909 0.000 0.896 332 Q HN 0.478 nan 8.270 nan 0.000 0.428 333 E N 0.270 120.455 120.200 -0.025 0.000 2.153 333 E HA -0.174 4.259 4.350 0.139 0.000 0.194 333 E C 1.499 178.070 176.600 -0.049 0.000 0.988 333 E CA 0.592 57.008 56.400 0.026 0.000 0.811 333 E CB 0.056 29.841 29.700 0.142 0.000 0.746 333 E HN 0.162 nan 8.360 nan 0.000 0.466 334 L N 0.867 122.055 121.223 -0.058 0.000 2.610 334 L HA -0.004 4.419 4.340 0.139 0.000 0.232 334 L C 0.074 177.047 176.870 0.172 0.000 1.149 334 L CA 0.970 55.759 54.840 -0.085 0.000 0.872 334 L CB -0.704 41.247 42.059 -0.181 0.000 0.992 334 L HN 0.077 nan 8.230 nan 0.000 0.447 335 E N -0.077 120.283 120.200 0.267 0.000 2.320 335 E HA -0.222 4.211 4.350 0.139 0.000 0.234 335 E C -0.301 176.623 176.600 0.540 0.000 1.183 335 E CA 0.058 56.749 56.400 0.485 0.000 0.713 335 E CB -1.044 28.927 29.700 0.452 0.000 1.226 335 E HN 0.137 nan 8.360 nan 0.000 0.382 336 I N 1.485 122.409 120.570 0.589 0.000 2.359 336 I HA 0.241 4.494 4.170 0.139 0.000 0.284 336 I C -1.735 174.853 176.117 0.786 0.000 1.018 336 I CA -2.335 59.313 61.300 0.581 0.000 1.173 336 I CB 0.522 38.891 38.000 0.615 0.000 1.326 336 I HN -0.094 nan 8.210 nan 0.000 0.462 337 P HA 0.192 nan 4.420 nan 0.000 0.269 337 P C -1.282 176.405 177.300 0.645 0.000 1.209 337 P CA 0.527 63.969 63.100 0.571 0.000 0.776 337 P CB 0.830 32.715 31.700 0.309 0.000 0.876 338 Y N -0.506 120.142 120.300 0.580 0.000 2.871 338 Y HA 0.694 5.327 4.550 0.139 0.000 0.331 338 Y C -1.221 174.933 175.900 0.425 0.000 1.378 338 Y CA -1.430 56.977 58.100 0.512 0.000 1.079 338 Y CB 0.986 39.605 38.460 0.265 0.000 1.441 338 Y HN 0.543 nan 8.280 nan 0.000 0.446 339 R N 1.198 121.957 120.500 0.431 0.000 2.584 339 R HA 0.725 5.148 4.340 0.139 0.000 0.276 339 R C -2.142 174.137 176.300 -0.035 0.000 1.046 339 R CA -0.954 55.059 56.100 -0.145 0.000 0.906 339 R CB 2.257 32.102 30.300 -0.759 0.000 1.215 339 R HN 0.982 nan 8.270 nan 0.000 0.449 340 V N 2.907 122.752 119.914 -0.116 0.000 2.539 340 V HA 0.665 4.868 4.120 0.139 0.000 0.292 340 V C -0.888 175.078 176.094 -0.214 0.000 1.045 340 V CA -0.336 61.894 62.300 -0.116 0.000 0.945 340 V CB 1.674 33.425 31.823 -0.120 0.000 0.993 340 V HN 0.642 nan 8.190 nan 0.000 0.464 341 V N 5.324 125.169 119.914 -0.114 0.000 2.735 341 V HA 0.472 4.675 4.120 0.139 0.000 0.310 341 V C -0.282 175.860 176.094 0.079 0.000 1.061 341 V CA -0.825 61.430 62.300 -0.074 0.000 0.913 341 V CB 2.016 33.785 31.823 -0.088 0.000 1.005 341 V HN 0.989 nan 8.190 nan 0.000 0.428 342 N N 4.538 123.295 118.700 0.095 0.000 2.414 342 N HA 0.249 5.073 4.740 0.139 0.000 0.256 342 N C -0.552 174.986 175.510 0.046 0.000 1.029 342 N CA -0.466 52.679 53.050 0.159 0.000 0.948 342 N CB 0.583 39.161 38.487 0.153 0.000 1.102 342 N HN 0.416 nan 8.380 nan 0.000 0.496 343 I N 3.565 124.149 120.570 0.022 0.000 2.556 343 I HA 0.019 4.272 4.170 0.139 0.000 0.284 343 I C 1.426 177.534 176.117 -0.015 0.000 1.114 343 I CA -0.815 60.482 61.300 -0.005 0.000 1.418 343 I CB -0.868 37.123 38.000 -0.015 0.000 1.394 343 I HN 0.532 nan 8.210 nan 0.000 0.552 344 C N 4.140 123.432 119.300 -0.013 0.000 2.563 344 C HA 0.336 4.879 4.460 0.139 0.000 0.358 344 C C 2.213 177.191 174.990 -0.021 0.000 1.336 344 C CA 0.122 59.131 59.018 -0.015 0.000 2.454 344 C CB 0.375 28.108 27.740 -0.012 0.000 2.448 344 C HN 0.959 nan 8.230 nan 0.000 0.670 345 T N -0.508 114.033 114.554 -0.022 0.000 2.685 345 T HA -0.119 4.314 4.350 0.139 0.000 0.268 345 T C 1.754 176.437 174.700 -0.028 0.000 1.034 345 T CA 2.061 64.143 62.100 -0.030 0.000 1.149 345 T CB -1.315 67.535 68.868 -0.030 0.000 0.860 345 T HN 1.221 nan 8.240 nan 0.000 0.449 346 G N 0.408 109.197 108.800 -0.019 0.000 2.598 346 G HA2 -0.006 4.037 3.960 0.139 0.000 0.215 346 G HA3 -0.006 4.037 3.960 0.139 0.000 0.215 346 G C 1.081 175.977 174.900 -0.007 0.000 1.131 346 G CA 0.765 45.859 45.100 -0.011 0.000 0.785 346 G HN 0.611 nan 8.290 nan 0.000 0.539 347 D N -1.194 119.198 120.400 -0.013 0.000 2.469 347 D HA 0.117 4.841 4.640 0.139 0.000 0.215 347 D C 1.924 178.211 176.300 -0.022 0.000 1.154 347 D CA -0.425 53.567 54.000 -0.013 0.000 0.832 347 D CB 0.234 41.027 40.800 -0.012 0.000 1.008 347 D HN 0.058 nan 8.370 nan 0.000 0.506 348 L N 0.572 121.777 121.223 -0.030 0.000 2.056 348 L HA 0.273 4.696 4.340 0.139 0.000 0.207 348 L C 1.075 177.907 176.870 -0.064 0.000 1.078 348 L CA 1.892 56.702 54.840 -0.051 0.000 0.749 348 L CB -0.535 41.487 42.059 -0.062 0.000 0.901 348 L HN 0.180 nan 8.230 nan 0.000 0.433 349 G N -3.701 105.078 108.800 -0.035 0.000 2.612 349 G HA2 -0.252 3.791 3.960 0.139 0.000 0.686 349 G HA3 -0.252 3.791 3.960 0.139 0.000 0.686 349 G C -0.152 174.731 174.900 -0.028 0.000 1.274 349 G CA -0.083 45.007 45.100 -0.016 0.000 0.849 349 G HN 0.049 nan 8.290 nan 0.000 0.595 350 Y N -0.014 120.109 120.300 -0.296 0.000 2.286 350 Y HA 0.083 4.716 4.550 0.137 0.000 0.293 350 Y C 3.101 178.447 175.900 -0.924 0.000 1.124 350 Y CA 1.802 59.637 58.100 -0.442 0.000 1.178 350 Y CB -0.349 37.919 38.460 -0.321 0.000 1.010 350 Y HN 0.385 nan 8.280 nan 0.000 0.536 351 V N -0.374 119.059 119.914 -0.802 0.000 2.453 351 V HA -0.079 4.124 4.120 0.139 0.000 0.247 351 V C 1.369 177.038 176.094 -0.708 0.000 1.048 351 V CA 0.782 62.404 62.300 -1.130 0.000 1.049 351 V CB -1.336 30.119 31.823 -0.614 0.000 0.672 351 V HN 0.260 nan 8.190 nan 0.000 0.457 352 A N -0.450 122.105 122.820 -0.442 0.000 2.322 352 A HA 0.672 5.075 4.320 0.139 0.000 0.269 352 A C 1.252 178.689 177.584 -0.245 0.000 1.094 352 A CA 0.384 52.229 52.037 -0.319 0.000 0.807 352 A CB 0.816 19.673 19.000 -0.239 0.000 1.047 352 A HN 0.395 nan 8.150 nan 0.000 0.487 353 A N 0.769 123.491 122.820 -0.163 0.000 2.014 353 A HA 0.399 4.802 4.320 0.139 0.000 0.210 353 A C 0.871 178.527 177.584 0.120 0.000 1.188 353 A CA 1.246 53.293 52.037 0.017 0.000 0.731 353 A CB 0.067 19.154 19.000 0.145 0.000 0.858 353 A HN 0.760 nan 8.150 nan 0.000 0.464 354 K N -0.642 119.798 120.400 0.067 0.000 2.562 354 K HA 0.485 4.888 4.320 0.139 0.000 0.267 354 K C -1.892 174.702 176.600 -0.009 0.000 0.938 354 K CA -0.601 55.731 56.287 0.076 0.000 0.840 354 K CB 1.586 34.231 32.500 0.242 0.000 1.390 354 K HN 0.091 nan 8.250 nan 0.000 0.428 355 K N 3.129 123.478 120.400 -0.085 0.000 2.513 355 K HA 0.313 4.717 4.320 0.139 0.000 0.251 355 K C -1.978 174.566 176.600 -0.094 0.000 0.939 355 K CA -0.566 55.682 56.287 -0.065 0.000 0.793 355 K CB 1.129 33.592 32.500 -0.062 0.000 1.241 355 K HN 0.519 nan 8.250 nan 0.000 0.431 356 Y N 2.008 122.381 120.300 0.122 0.000 2.341 356 Y HA 0.330 4.964 4.550 0.140 0.000 0.337 356 Y C -0.366 175.522 175.900 -0.019 0.000 1.014 356 Y CA -0.960 57.140 58.100 0.001 0.000 1.111 356 Y CB 1.906 40.329 38.460 -0.062 0.000 1.194 356 Y HN 0.577 nan 8.280 nan 0.000 0.462 357 D N 3.032 123.503 120.400 0.118 0.000 2.457 357 D HA 0.467 5.190 4.640 0.139 0.000 0.240 357 D C -0.781 175.490 176.300 -0.049 0.000 1.041 357 D CA -0.379 53.628 54.000 0.012 0.000 0.861 357 D CB 2.158 42.954 40.800 -0.006 0.000 1.394 357 D HN 0.348 nan 8.370 nan 0.000 0.473 358 I N 1.587 122.081 120.570 -0.126 0.000 2.312 358 I HA 0.208 4.461 4.170 0.139 0.000 0.290 358 I C 0.009 176.040 176.117 -0.143 0.000 1.008 358 I CA -0.447 60.727 61.300 -0.211 0.000 1.226 358 I CB 1.001 38.709 38.000 -0.486 0.000 1.371 358 I HN 0.077 nan 8.210 nan 0.000 0.468 359 E N 5.411 125.614 120.200 0.005 0.000 2.113 359 E HA 0.551 4.985 4.350 0.139 0.000 0.273 359 E C -0.463 176.328 176.600 0.318 0.000 0.924 359 E CA -0.604 55.872 56.400 0.126 0.000 0.764 359 E CB 1.886 31.680 29.700 0.157 0.000 1.104 359 E HN 0.704 nan 8.360 nan 0.000 0.406 360 A N 3.886 126.836 122.820 0.217 0.000 2.340 360 A HA 0.141 4.545 4.320 0.139 0.000 0.268 360 A C -0.659 177.083 177.584 0.262 0.000 1.100 360 A CA -0.556 51.657 52.037 0.292 0.000 0.803 360 A CB 0.453 19.549 19.000 0.159 0.000 1.043 360 A HN 0.809 nan 8.150 nan 0.000 0.488 361 W N 4.297 125.632 121.300 0.058 0.000 2.304 361 W HA 0.377 5.120 4.660 0.139 0.000 0.313 361 W C -1.268 175.156 176.519 -0.158 0.000 1.323 361 W CA -0.549 56.602 57.345 -0.323 0.000 1.223 361 W CB 0.813 30.084 29.460 -0.315 0.000 1.237 361 W HN 0.415 nan 8.180 nan 0.000 0.535 362 M N 9.615 128.470 119.600 -1.241 0.000 2.131 362 M HA 0.184 4.747 4.480 0.139 0.000 0.345 362 M C -1.686 173.941 176.300 -1.121 0.000 1.060 362 M CA -2.481 52.287 55.300 -0.886 0.000 1.011 362 M CB 0.426 32.663 32.600 -0.605 0.000 1.328 362 M HN 0.179 nan 8.290 nan 0.000 0.396 363 P HA -0.200 nan 4.420 nan 0.000 0.220 363 P C 1.459 178.592 177.300 -0.280 0.000 1.155 363 P CA 1.945 64.829 63.100 -0.360 0.000 0.880 363 P CB 0.268 31.909 31.700 -0.098 0.000 0.790 364 G N -0.829 107.805 108.800 -0.276 0.000 2.394 364 G HA2 -0.229 3.814 3.960 0.139 0.000 0.215 364 G HA3 -0.229 3.814 3.960 0.139 0.000 0.215 364 G C 1.496 176.249 174.900 -0.245 0.000 1.165 364 G CA 0.399 45.377 45.100 -0.203 0.000 0.784 364 G HN 0.310 nan 8.290 nan 0.000 0.535 365 Q N -0.391 119.185 119.800 -0.374 0.000 2.297 365 Q HA 0.162 4.585 4.340 0.139 0.000 0.204 365 Q C 1.771 177.428 176.000 -0.572 0.000 0.962 365 Q CA 0.435 56.000 55.803 -0.397 0.000 0.879 365 Q CB 0.094 28.573 28.738 -0.432 0.000 0.947 365 Q HN 0.526 nan 8.270 nan 0.000 0.462 366 G N 1.851 110.147 108.800 -0.840 0.000 2.160 366 G HA2 -0.295 3.748 3.960 0.139 0.000 0.244 366 G HA3 -0.295 3.748 3.960 0.139 0.000 0.244 366 G C -0.193 174.307 174.900 -0.666 0.000 1.022 366 G CA 0.843 45.290 45.100 -1.088 0.000 0.741 366 G HN 0.383 nan 8.290 nan 0.000 0.508 367 K N -1.729 118.088 120.400 -0.971 0.000 2.571 367 K HA 0.727 5.131 4.320 0.139 0.000 0.289 367 K C -1.074 175.223 176.600 -0.505 0.000 1.028 367 K CA -1.401 54.615 56.287 -0.452 0.000 0.895 367 K CB 0.947 33.348 32.500 -0.164 0.000 1.534 367 K HN -0.001 nan 8.250 nan 0.000 0.421 368 F N 1.377 121.353 119.950 0.043 0.000 2.404 368 F HA 0.443 5.053 4.527 0.139 0.000 0.345 368 F C 0.270 176.064 175.800 -0.010 0.000 1.110 368 F CA -0.461 57.601 58.000 0.103 0.000 1.130 368 F CB 1.115 40.241 39.000 0.210 0.000 1.129 368 F HN 0.148 nan 8.300 nan 0.000 0.500 369 R N 1.688 122.267 120.500 0.132 0.000 2.686 369 R HA 0.243 4.667 4.340 0.139 0.000 0.286 369 R C -0.578 175.822 176.300 0.168 0.000 0.969 369 R CA -1.110 55.057 56.100 0.112 0.000 0.898 369 R CB 1.510 31.787 30.300 -0.038 0.000 1.183 369 R HN 0.703 nan 8.270 nan 0.000 0.456 370 E N 1.156 121.453 120.200 0.162 0.000 2.452 370 E HA 0.003 4.436 4.350 0.139 0.000 0.261 370 E C -0.383 176.223 176.600 0.010 0.000 0.987 370 E CA 0.189 56.621 56.400 0.052 0.000 0.926 370 E CB 0.799 30.502 29.700 0.005 0.000 0.934 370 E HN 0.292 nan 8.360 nan 0.000 0.452 371 V N 4.718 124.575 119.914 -0.096 0.000 3.408 371 V HA 0.142 4.346 4.120 0.139 0.000 0.263 371 V C -0.256 175.739 176.094 -0.166 0.000 1.503 371 V CA 0.666 62.881 62.300 -0.141 0.000 1.046 371 V CB 1.475 33.157 31.823 -0.234 0.000 0.851 371 V HN 0.576 nan 8.190 nan 0.000 0.435 372 V N -1.610 118.189 119.914 -0.191 0.000 3.178 372 V HA 0.880 5.083 4.120 0.139 0.000 0.302 372 V C -1.318 174.726 176.094 -0.083 0.000 1.262 372 V CA 0.037 62.266 62.300 -0.119 0.000 1.030 372 V CB 2.103 33.853 31.823 -0.123 0.000 1.074 372 V HN 0.047 nan 8.190 nan 0.000 0.438 373 S N 2.185 117.862 115.700 -0.038 0.000 2.619 373 S HA 0.879 5.432 4.470 0.139 0.000 0.280 373 S C -0.585 174.023 174.600 0.014 0.000 1.150 373 S CA 0.149 58.342 58.200 -0.012 0.000 0.978 373 S CB 1.316 64.500 63.200 -0.027 0.000 1.041 373 S HN 2.211 nan 8.310 nan 0.000 0.485 374 A N 3.371 126.234 122.820 0.072 0.000 2.304 374 A HA 0.816 5.219 4.320 0.139 0.000 0.314 374 A C -0.450 177.173 177.584 0.066 0.000 1.187 374 A CA -0.539 51.562 52.037 0.107 0.000 0.810 374 A CB 1.112 20.260 19.000 0.248 0.000 1.183 374 A HN 0.718 nan 8.150 nan 0.000 0.487 375 S N 1.860 117.451 115.700 -0.181 0.000 2.526 375 S HA 0.479 5.032 4.470 0.139 0.000 0.293 375 S C -0.563 173.611 174.600 -0.710 0.000 1.092 375 S CA -0.850 57.106 58.200 -0.408 0.000 0.980 375 S CB 1.474 64.515 63.200 -0.266 0.000 1.048 375 S HN 0.731 nan 8.310 nan 0.000 0.483 376 N N 0.828 118.957 118.700 -0.952 0.000 2.437 376 N HA 0.223 5.046 4.740 0.139 0.000 0.259 376 N C -0.134 175.018 175.510 -0.597 0.000 0.983 376 N CA -0.550 51.980 53.050 -0.867 0.000 0.937 376 N CB 0.824 38.652 38.487 -1.098 0.000 1.122 376 N HN 0.629 nan 8.380 nan 0.000 0.499 377 C N 1.904 120.900 119.300 -0.506 0.000 2.697 377 C HA 0.093 4.637 4.460 0.139 0.000 0.267 377 C C 1.641 176.407 174.990 -0.373 0.000 1.278 377 C CA 0.473 59.272 59.018 -0.366 0.000 1.708 377 C CB -1.877 25.711 27.740 -0.253 0.000 1.860 377 C HN 0.946 nan 8.230 nan 0.000 0.589 378 T N 1.631 115.801 114.554 -0.640 0.000 13.928 378 T HA -0.379 4.054 4.350 0.139 0.000 0.416 378 T C 0.450 174.759 174.700 -0.652 0.000 1.443 378 T CA 2.130 63.555 62.100 -1.125 0.000 2.321 378 T CB -1.216 67.219 68.868 -0.722 0.000 2.747 378 T HN 0.502 nan 8.240 nan 0.000 0.336 379 D N -0.163 120.067 120.400 -0.283 0.000 2.368 379 D HA 0.166 4.889 4.640 0.139 0.000 0.218 379 D C 1.346 177.595 176.300 -0.085 0.000 1.112 379 D CA 0.401 54.398 54.000 -0.006 0.000 0.834 379 D CB -0.849 40.034 40.800 0.139 0.000 0.953 379 D HN 0.696 nan 8.370 nan 0.000 0.505 380 W N 1.525 122.678 121.300 -0.245 0.000 2.335 380 W HA -0.135 4.613 4.660 0.147 0.000 0.311 380 W C 2.106 178.459 176.519 -0.277 0.000 1.213 380 W CA 1.886 59.076 57.345 -0.259 0.000 1.274 380 W CB 0.135 29.461 29.460 -0.224 0.000 1.148 380 W HN -0.004 nan 8.180 nan 0.000 0.498 381 Q N -0.612 119.227 119.800 0.064 0.000 2.096 381 Q HA -0.095 4.329 4.340 0.139 0.000 0.197 381 Q C 2.441 178.363 176.000 -0.129 0.000 0.964 381 Q CA 1.376 57.161 55.803 -0.029 0.000 0.838 381 Q CB -0.759 28.037 28.738 0.097 0.000 0.906 381 Q HN 0.302 nan 8.270 nan 0.000 0.444 382 A N 1.757 124.538 122.820 -0.066 0.000 1.873 382 A HA -0.284 4.119 4.320 0.139 0.000 0.218 382 A C 2.069 179.498 177.584 -0.259 0.000 1.193 382 A CA 1.899 53.934 52.037 -0.003 0.000 0.629 382 A CB -0.666 18.413 19.000 0.132 0.000 0.826 382 A HN 0.233 nan 8.150 nan 0.000 0.447 383 R N -0.808 119.288 120.500 -0.672 0.000 2.127 383 R HA -0.155 4.268 4.340 0.139 0.000 0.238 383 R C 2.448 178.402 176.300 -0.576 0.000 1.134 383 R CA 1.782 57.284 56.100 -0.996 0.000 0.975 383 R CB -0.156 29.597 30.300 -0.911 0.000 0.865 383 R HN 0.589 nan 8.270 nan 0.000 0.447 384 R N -0.339 119.795 120.500 -0.610 0.000 2.055 384 R HA 0.009 4.432 4.340 0.139 0.000 0.226 384 R C 2.074 178.353 176.300 -0.035 0.000 1.135 384 R CA 1.119 56.860 56.100 -0.599 0.000 0.959 384 R CB -0.157 29.637 30.300 -0.843 0.000 0.854 384 R HN 0.198 nan 8.270 nan 0.000 0.431 385 L N 1.016 122.253 121.223 0.022 0.000 2.610 385 L HA 0.053 4.476 4.340 0.139 0.000 0.232 385 L C 0.048 177.049 176.870 0.218 0.000 1.149 385 L CA -0.094 54.860 54.840 0.191 0.000 0.872 385 L CB -0.529 41.648 42.059 0.198 0.000 0.992 385 L HN 0.364 nan 8.230 nan 0.000 0.447 386 N N 1.374 120.198 118.700 0.206 0.000 2.699 386 N HA -0.222 4.601 4.740 0.139 0.000 0.257 386 N C -0.747 174.955 175.510 0.320 0.000 1.077 386 N CA 0.375 53.616 53.050 0.318 0.000 0.702 386 N CB -1.244 37.382 38.487 0.232 0.000 0.886 386 N HN 0.346 nan 8.380 nan 0.000 0.549 387 I N 1.961 122.765 120.570 0.389 0.000 2.388 387 I HA 0.312 4.566 4.170 0.139 0.000 0.281 387 I C 0.814 177.167 176.117 0.393 0.000 1.046 387 I CA -0.544 60.970 61.300 0.357 0.000 1.187 387 I CB 0.792 39.032 38.000 0.400 0.000 1.351 387 I HN 0.135 nan 8.210 nan 0.000 0.472 388 R N 4.947 125.594 120.500 0.246 0.000 2.875 388 R HA 0.797 5.220 4.340 0.139 0.000 0.251 388 R C -1.090 175.368 176.300 0.264 0.000 1.123 388 R CA -0.708 55.501 56.100 0.182 0.000 1.064 388 R CB 2.126 32.364 30.300 -0.103 0.000 1.205 388 R HN 0.440 nan 8.270 nan 0.000 0.503 389 F N -1.272 118.658 119.950 -0.033 0.000 2.645 389 F HA 0.624 5.234 4.527 0.139 0.000 0.310 389 F C -1.355 174.418 175.800 -0.045 0.000 1.102 389 F CA -1.386 56.593 58.000 -0.034 0.000 0.952 389 F CB 1.343 40.332 39.000 -0.019 0.000 1.326 389 F HN 0.485 nan 8.300 nan 0.000 0.456 390 R N 1.321 121.635 120.500 -0.309 0.000 2.698 390 R HA 0.478 4.901 4.340 0.139 0.000 0.275 390 R C -1.508 174.691 176.300 -0.168 0.000 1.001 390 R CA -0.642 55.231 56.100 -0.378 0.000 0.896 390 R CB 2.227 32.398 30.300 -0.216 0.000 1.218 390 R HN 0.703 nan 8.270 nan 0.000 0.462 391 D N 0.648 120.953 120.400 -0.158 0.000 2.431 391 D HA 0.046 4.769 4.640 0.139 0.000 0.235 391 D C -0.139 176.138 176.300 -0.038 0.000 0.980 391 D CA 0.746 54.723 54.000 -0.038 0.000 0.912 391 D CB 0.518 41.312 40.800 -0.011 0.000 1.056 391 D HN 0.319 nan 8.370 nan 0.000 0.494 392 R N 0.901 121.363 120.500 -0.064 0.000 2.337 392 R HA 0.173 4.596 4.340 0.139 0.000 0.319 392 R C 0.710 176.976 176.300 -0.057 0.000 0.954 392 R CA -0.055 56.017 56.100 -0.047 0.000 0.840 392 R CB 0.523 30.798 30.300 -0.042 0.000 1.164 392 R HN -0.128 nan 8.270 nan 0.000 0.472 393 T N -0.425 114.103 114.554 -0.043 0.000 3.070 393 T HA -0.193 4.240 4.350 0.139 0.000 0.270 393 T C 0.759 175.434 174.700 -0.043 0.000 1.175 393 T CA 1.541 63.615 62.100 -0.042 0.000 1.073 393 T CB -0.390 68.461 68.868 -0.028 0.000 0.840 393 T HN 0.732 nan 8.240 nan 0.000 0.576 394 D N -1.370 119.003 120.400 -0.045 0.000 2.479 394 D HA 0.067 4.790 4.640 0.139 0.000 0.216 394 D C 0.431 176.701 176.300 -0.050 0.000 1.110 394 D CA -0.243 53.733 54.000 -0.041 0.000 0.841 394 D CB 0.218 41.000 40.800 -0.031 0.000 1.040 394 D HN 0.254 nan 8.370 nan 0.000 0.505 395 E N 1.297 121.457 120.200 -0.067 0.000 2.280 395 E HA 0.174 4.607 4.350 0.139 0.000 0.264 395 E C -0.275 176.263 176.600 -0.103 0.000 1.064 395 E CA -0.597 55.755 56.400 -0.080 0.000 0.900 395 E CB 1.892 31.539 29.700 -0.089 0.000 1.123 395 E HN 0.061 nan 8.360 nan 0.000 0.418 396 K N 3.121 123.461 120.400 -0.100 0.000 2.419 396 K HA 0.084 4.488 4.320 0.139 0.000 0.282 396 K C -2.032 174.461 176.600 -0.178 0.000 1.056 396 K CA -1.101 55.118 56.287 -0.113 0.000 1.035 396 K CB 0.171 32.620 32.500 -0.085 0.000 0.921 396 K HN 0.140 nan 8.250 nan 0.000 0.472 397 P HA 0.044 nan 4.420 nan 0.000 0.268 397 P C -1.017 176.089 177.300 -0.322 0.000 1.204 397 P CA 0.196 63.127 63.100 -0.283 0.000 0.768 397 P CB 0.761 32.335 31.700 -0.211 0.000 0.842 398 R N 1.861 122.118 120.500 -0.404 0.000 2.732 398 R HA 0.426 4.849 4.340 0.139 0.000 0.278 398 R C -0.178 176.146 176.300 0.040 0.000 0.976 398 R CA -0.824 55.147 56.100 -0.214 0.000 0.963 398 R CB 0.746 30.978 30.300 -0.114 0.000 1.150 398 R HN 0.391 nan 8.270 nan 0.000 0.478 399 Y N 0.746 121.187 120.300 0.235 0.000 2.397 399 Y HA 0.066 4.695 4.550 0.132 0.000 0.335 399 Y C 1.059 177.156 175.900 0.330 0.000 1.213 399 Y CA -0.287 57.971 58.100 0.264 0.000 1.391 399 Y CB 0.541 39.103 38.460 0.170 0.000 1.293 399 Y HN 0.302 nan 8.280 nan 0.000 0.557 400 V N 0.022 120.190 119.914 0.422 0.000 3.369 400 V HA 0.472 4.675 4.120 0.139 0.000 0.309 400 V C -0.438 175.799 176.094 0.239 0.000 1.069 400 V CA -0.925 61.444 62.300 0.115 0.000 1.042 400 V CB 1.215 33.081 31.823 0.071 0.000 1.192 400 V HN 0.785 nan 8.190 nan 0.000 0.447 401 H N 0.008 119.031 119.070 -0.079 0.000 2.492 401 H HA 0.635 5.274 4.556 0.137 0.000 0.345 401 H C -0.408 174.793 175.328 -0.210 0.000 1.136 401 H CA -0.272 55.697 56.048 -0.132 0.000 1.202 401 H CB 1.990 31.643 29.762 -0.183 0.000 1.524 401 H HN 0.999 nan 8.280 nan 0.000 0.506 402 T N 1.494 115.919 114.554 -0.215 0.000 2.885 402 T HA 0.636 5.070 4.350 0.139 0.000 0.285 402 T C -0.724 173.631 174.700 -0.575 0.000 1.019 402 T CA -0.884 60.940 62.100 -0.459 0.000 1.010 402 T CB 1.481 70.107 68.868 -0.403 0.000 1.022 402 T HN 0.172 nan 8.240 nan 0.000 0.466 403 L N 2.439 123.193 121.223 -0.780 0.000 2.393 403 L HA 0.723 5.147 4.340 0.139 0.000 0.260 403 L C -0.705 175.736 176.870 -0.715 0.000 1.002 403 L CA -0.739 53.728 54.840 -0.621 0.000 0.818 403 L CB 2.431 44.248 42.059 -0.403 0.000 1.369 403 L HN 1.069 nan 8.230 nan 0.000 0.412 404 N N -0.158 118.284 118.700 -0.430 0.000 2.329 404 N HA 0.843 5.667 4.740 0.139 0.000 0.282 404 N C -1.388 174.062 175.510 -0.100 0.000 1.198 404 N CA -0.695 52.211 53.050 -0.239 0.000 0.790 404 N CB 2.342 40.751 38.487 -0.130 0.000 1.579 404 N HN 0.498 nan 8.380 nan 0.000 0.475 405 S N -0.059 115.630 115.700 -0.020 0.000 2.548 405 S HA 0.454 5.008 4.470 0.139 0.000 0.278 405 S C -1.136 173.473 174.600 0.015 0.000 1.150 405 S CA -0.688 57.515 58.200 0.005 0.000 0.907 405 S CB 0.759 63.978 63.200 0.032 0.000 1.108 405 S HN 0.648 nan 8.310 nan 0.000 0.459 406 T N 3.448 118.012 114.554 0.016 0.000 2.903 406 T HA 0.496 4.929 4.350 0.139 0.000 0.314 406 T C 1.364 176.079 174.700 0.025 0.000 1.078 406 T CA 0.318 62.436 62.100 0.030 0.000 1.114 406 T CB 1.037 69.925 68.868 0.034 0.000 0.987 406 T HN 0.902 nan 8.240 nan 0.000 0.548 407 A N 2.072 124.907 122.820 0.025 0.000 2.042 407 A HA 0.618 5.021 4.320 0.139 0.000 0.207 407 A C 0.421 178.050 177.584 0.074 0.000 1.598 407 A CA 0.118 52.151 52.037 -0.008 0.000 0.818 407 A CB 0.424 19.376 19.000 -0.081 0.000 1.169 407 A HN 0.707 nan 8.150 nan 0.000 0.548 408 I N -0.639 119.969 120.570 0.063 0.000 2.685 408 I HA 0.476 4.729 4.170 0.139 0.000 0.289 408 I C -0.970 175.210 176.117 0.106 0.000 1.292 408 I CA -0.562 60.800 61.300 0.102 0.000 1.050 408 I CB 2.248 40.257 38.000 0.015 0.000 1.301 408 I HN 0.250 nan 8.210 nan 0.000 0.425 409 A N 3.569 126.472 122.820 0.138 0.000 2.273 409 A HA 0.497 4.900 4.320 0.139 0.000 0.320 409 A C 1.059 178.712 177.584 0.115 0.000 1.358 409 A CA -0.097 52.034 52.037 0.156 0.000 0.910 409 A CB 0.534 19.605 19.000 0.117 0.000 1.159 409 A HN 0.892 nan 8.150 nan 0.000 0.526 410 T N 0.886 115.516 114.554 0.127 0.000 2.653 410 T HA -0.284 4.150 4.350 0.139 0.000 0.268 410 T C 2.084 176.804 174.700 0.033 0.000 1.035 410 T CA 2.420 64.572 62.100 0.087 0.000 1.154 410 T CB -1.012 67.929 68.868 0.121 0.000 0.862 410 T HN 1.194 nan 8.240 nan 0.000 0.441 411 S N 3.018 118.720 115.700 0.003 0.000 2.404 411 S HA -0.313 4.240 4.470 0.139 0.000 0.230 411 S C 2.207 176.736 174.600 -0.118 0.000 1.046 411 S CA 1.568 59.705 58.200 -0.105 0.000 1.135 411 S CB -0.740 62.336 63.200 -0.207 0.000 1.056 411 S HN 0.666 nan 8.310 nan 0.000 0.426 412 R N 1.766 122.183 120.500 -0.138 0.000 2.115 412 R HA 0.204 4.628 4.340 0.139 0.000 0.226 412 R C 2.831 179.174 176.300 0.072 0.000 1.100 412 R CA 0.935 57.000 56.100 -0.057 0.000 0.980 412 R CB -0.783 29.440 30.300 -0.128 0.000 0.875 412 R HN 0.586 nan 8.270 nan 0.000 0.445 413 A N 1.588 124.477 122.820 0.115 0.000 1.908 413 A HA -0.159 4.244 4.320 0.139 0.000 0.218 413 A C 2.137 179.781 177.584 0.099 0.000 1.181 413 A CA 1.255 53.392 52.037 0.166 0.000 0.627 413 A CB -0.476 18.564 19.000 0.066 0.000 0.818 413 A HN 0.177 nan 8.150 nan 0.000 0.445 414 I N -0.783 119.818 120.570 0.051 0.000 2.252 414 I HA -0.192 4.062 4.170 0.139 0.000 0.245 414 I C 2.484 178.626 176.117 0.041 0.000 1.102 414 I CA 1.391 62.720 61.300 0.049 0.000 1.385 414 I CB -0.217 37.800 38.000 0.028 0.000 1.064 414 I HN 0.306 nan 8.210 nan 0.000 0.414 415 V N 0.935 120.826 119.914 -0.038 0.000 2.358 415 V HA -0.237 3.966 4.120 0.139 0.000 0.246 415 V C 2.584 178.678 176.094 0.000 0.000 1.047 415 V CA 2.031 64.256 62.300 -0.124 0.000 1.035 415 V CB -0.379 31.163 31.823 -0.468 0.000 0.658 415 V HN 0.389 nan 8.190 nan 0.000 0.452 416 A N 0.174 123.031 122.820 0.062 0.000 1.908 416 A HA -0.152 4.251 4.320 0.139 0.000 0.218 416 A C 2.167 179.844 177.584 0.155 0.000 1.181 416 A CA 2.288 54.394 52.037 0.114 0.000 0.627 416 A CB -0.673 18.466 19.000 0.231 0.000 0.818 416 A HN 0.633 nan 8.150 nan 0.000 0.445 417 I N -0.481 120.206 120.570 0.195 0.000 2.252 417 I HA -0.220 4.033 4.170 0.139 0.000 0.245 417 I C 2.365 178.648 176.117 0.276 0.000 1.102 417 I CA 0.906 62.392 61.300 0.310 0.000 1.385 417 I CB -0.308 37.823 38.000 0.219 0.000 1.064 417 I HN 0.294 nan 8.210 nan 0.000 0.414 418 L N 0.274 121.603 121.223 0.178 0.000 2.046 418 L HA -0.211 4.212 4.340 0.139 0.000 0.208 418 L C 2.428 179.382 176.870 0.139 0.000 1.077 418 L CA 1.617 56.553 54.840 0.161 0.000 0.747 418 L CB -0.496 41.654 42.059 0.152 0.000 0.896 418 L HN 0.292 nan 8.230 nan 0.000 0.432 419 E N -0.462 119.793 120.200 0.091 0.000 2.158 419 E HA -0.106 4.327 4.350 0.139 0.000 0.191 419 E C 1.688 178.293 176.600 0.008 0.000 0.982 419 E CA 0.435 56.852 56.400 0.028 0.000 0.823 419 E CB 0.168 29.834 29.700 -0.056 0.000 0.766 419 E HN 0.456 nan 8.360 nan 0.000 0.468 420 N N -0.111 118.588 118.700 -0.001 0.000 2.424 420 N HA -0.031 4.792 4.740 0.139 0.000 0.178 420 N C 0.613 175.997 175.510 -0.211 0.000 1.060 420 N CA 0.680 53.665 53.050 -0.107 0.000 0.901 420 N CB 0.380 38.764 38.487 -0.173 0.000 0.979 420 N HN 0.249 nan 8.380 nan 0.000 0.451 421 H N 0.631 119.788 119.070 0.145 0.000 2.512 421 H HA 0.128 4.768 4.556 0.139 0.000 0.276 421 H C 0.208 175.636 175.328 0.167 0.000 1.126 421 H CA -0.180 55.961 56.048 0.156 0.000 1.060 421 H CB 0.601 30.451 29.762 0.145 0.000 1.646 421 H HN 0.409 nan 8.280 nan 0.000 0.571 422 Q N 0.742 120.696 119.800 0.256 0.000 2.306 422 Q HA 0.392 4.815 4.340 0.139 0.000 0.241 422 Q C -0.563 175.640 176.000 0.339 0.000 0.948 422 Q CA -0.364 55.595 55.803 0.260 0.000 0.886 422 Q CB 1.836 30.729 28.738 0.258 0.000 1.227 422 Q HN 0.238 nan 8.270 nan 0.000 0.457 423 E N 0.763 121.069 120.200 0.177 0.000 2.249 423 E HA 0.102 4.536 4.350 0.139 0.000 0.263 423 E C 0.124 176.435 176.600 -0.481 0.000 0.950 423 E CA -0.765 55.637 56.400 0.004 0.000 0.827 423 E CB 1.370 31.058 29.700 -0.019 0.000 1.220 423 E HN 0.694 nan 8.360 nan 0.000 0.411 424 E N 1.047 120.539 120.200 -1.179 0.000 2.108 424 E HA -0.284 4.149 4.350 0.139 0.000 0.203 424 E C 1.154 177.397 176.600 -0.595 0.000 1.022 424 E CA 2.026 57.548 56.400 -1.463 0.000 0.823 424 E CB -0.078 28.896 29.700 -1.210 0.000 0.744 424 E HN 0.504 nan 8.360 nan 0.000 0.456 425 D N -1.382 118.801 120.400 -0.362 0.000 2.371 425 D HA -0.030 4.693 4.640 0.139 0.000 0.221 425 D C 1.336 177.564 176.300 -0.119 0.000 0.986 425 D CA 1.054 54.937 54.000 -0.195 0.000 0.899 425 D CB 0.227 40.942 40.800 -0.143 0.000 0.902 425 D HN 0.315 nan 8.370 nan 0.000 0.530 426 G N -1.003 107.736 108.800 -0.102 0.000 2.253 426 G HA2 -0.237 3.806 3.960 0.139 0.000 0.209 426 G HA3 -0.237 3.806 3.960 0.139 0.000 0.209 426 G C 0.478 175.378 174.900 0.001 0.000 0.997 426 G CA 0.039 45.123 45.100 -0.026 0.000 0.640 426 G HN 0.432 nan 8.290 nan 0.000 0.496 427 T N 1.367 115.910 114.554 -0.017 0.000 2.934 427 T HA 0.403 4.836 4.350 0.139 0.000 0.306 427 T C 0.275 175.009 174.700 0.057 0.000 1.042 427 T CA 0.642 62.746 62.100 0.007 0.000 1.145 427 T CB 1.958 70.824 68.868 -0.004 0.000 0.982 427 T HN 0.629 nan 8.240 nan 0.000 0.544 428 V N 5.474 125.432 119.914 0.074 0.000 2.378 428 V HA 0.345 4.548 4.120 0.139 0.000 0.288 428 V C 0.502 176.682 176.094 0.144 0.000 1.016 428 V CA -0.885 61.493 62.300 0.130 0.000 0.840 428 V CB 1.393 33.293 31.823 0.128 0.000 0.994 428 V HN 0.739 nan 8.190 nan 0.000 0.431 429 R N 3.499 124.108 120.500 0.181 0.000 2.490 429 R HA 0.474 4.898 4.340 0.139 0.000 0.280 429 R C -0.889 175.490 176.300 0.132 0.000 1.077 429 R CA -0.596 55.612 56.100 0.181 0.000 1.065 429 R CB 1.045 31.466 30.300 0.201 0.000 1.003 429 R HN 0.466 nan 8.270 nan 0.000 0.470 430 I N 4.826 125.530 120.570 0.224 0.000 2.353 430 I HA 0.199 4.452 4.170 0.139 0.000 0.293 430 I C -2.021 174.120 176.117 0.041 0.000 0.992 430 I CA -2.649 58.753 61.300 0.169 0.000 1.268 430 I CB 1.223 39.438 38.000 0.359 0.000 1.387 430 I HN 0.349 nan 8.210 nan 0.000 0.478 431 P HA 0.000 nan 4.420 nan 0.000 0.261 431 P C 0.249 177.169 177.300 -0.634 0.000 1.173 431 P CA 0.112 62.962 63.100 -0.416 0.000 0.760 431 P CB 0.376 31.851 31.700 -0.374 0.000 0.783 432 K N 2.205 122.040 120.400 -0.942 0.000 2.127 432 K HA -0.177 4.226 4.320 0.139 0.000 0.208 432 K C 1.727 177.686 176.600 -1.070 0.000 1.047 432 K CA 1.232 56.439 56.287 -1.801 0.000 0.927 432 K CB -0.792 30.934 32.500 -1.291 0.000 0.716 432 K HN 0.222 nan 8.250 nan 0.000 0.450 433 V N 1.541 121.095 119.914 -0.600 0.000 2.688 433 V HA -0.180 4.024 4.120 0.139 0.000 0.256 433 V C 1.578 177.486 176.094 -0.310 0.000 1.084 433 V CA 1.556 63.626 62.300 -0.383 0.000 1.103 433 V CB -0.208 31.395 31.823 -0.367 0.000 0.688 433 V HN 0.294 nan 8.190 nan 0.000 0.480 434 L N -1.804 119.224 121.223 -0.325 0.000 2.567 434 L HA 0.043 4.466 4.340 0.139 0.000 0.225 434 L C 2.187 179.119 176.870 0.103 0.000 1.119 434 L CA 0.035 54.849 54.840 -0.043 0.000 0.871 434 L CB -0.396 41.594 42.059 -0.115 0.000 1.036 434 L HN 0.395 nan 8.230 nan 0.000 0.459 435 W N 1.871 123.086 121.300 -0.141 0.000 2.318 435 W HA -0.236 4.507 4.660 0.139 0.000 0.313 435 W C 2.490 178.884 176.519 -0.208 0.000 1.221 435 W CA 1.352 58.592 57.345 -0.175 0.000 1.266 435 W CB -0.904 28.480 29.460 -0.127 0.000 1.150 435 W HN 0.294 nan 8.180 nan 0.000 0.496 436 K N -0.981 119.398 120.400 -0.036 0.000 2.281 436 K HA -0.207 4.197 4.320 0.139 0.000 0.203 436 K C 1.617 178.027 176.600 -0.317 0.000 1.046 436 K CA 1.882 58.027 56.287 -0.236 0.000 0.938 436 K CB -1.055 31.205 32.500 -0.399 0.000 0.737 436 K HN 0.214 nan 8.250 nan 0.000 0.458 437 Y N 1.539 121.824 120.300 -0.026 0.000 2.479 437 Y HA -0.005 4.629 4.550 0.139 0.000 0.283 437 Y C 2.850 178.670 175.900 -0.133 0.000 1.109 437 Y CA 0.925 58.995 58.100 -0.050 0.000 1.239 437 Y CB 0.219 38.664 38.460 -0.025 0.000 1.108 437 Y HN 0.272 nan 8.280 nan 0.000 0.548 438 T N -4.011 110.473 114.554 -0.118 0.000 3.010 438 T HA 0.432 4.865 4.350 0.139 0.000 0.252 438 T C 1.952 176.282 174.700 -0.617 0.000 1.047 438 T CA 0.919 62.690 62.100 -0.548 0.000 1.140 438 T CB -0.099 68.073 68.868 -1.161 0.000 0.885 438 T HN 0.461 nan 8.240 nan 0.000 0.464 439 G N 2.115 110.674 108.800 -0.401 0.000 3.922 439 G HA2 -0.155 3.888 3.960 0.139 0.000 0.208 439 G HA3 -0.155 3.888 3.960 0.139 0.000 0.208 439 G C 0.063 174.806 174.900 -0.261 0.000 1.491 439 G CA -0.140 44.818 45.100 -0.236 0.000 1.017 439 G HN 0.945 nan 8.290 nan 0.000 0.603 440 F N 1.795 121.703 119.950 -0.070 0.000 2.496 440 F HA 0.743 5.353 4.527 0.139 0.000 0.344 440 F C 1.323 176.989 175.800 -0.224 0.000 1.155 440 F CA 0.016 57.938 58.000 -0.131 0.000 1.302 440 F CB 0.542 39.505 39.000 -0.061 0.000 1.159 440 F HN 0.152 nan 8.300 nan 0.000 0.595 441 K N 0.214 120.549 120.400 -0.108 0.000 2.353 441 K HA 0.147 4.550 4.320 0.139 0.000 0.195 441 K C -0.552 176.133 176.600 0.142 0.000 1.031 441 K CA 0.345 56.418 56.287 -0.356 0.000 1.079 441 K CB 0.214 32.192 32.500 -0.870 0.000 0.857 441 K HN 0.895 nan 8.250 nan 0.000 0.535 442 E N 0.176 120.502 120.200 0.210 0.000 2.416 442 E HA 0.371 4.805 4.350 0.139 0.000 0.280 442 E C -1.232 175.395 176.600 0.044 0.000 1.055 442 E CA -0.846 55.652 56.400 0.163 0.000 0.825 442 E CB 1.167 30.920 29.700 0.089 0.000 1.312 442 E HN -0.107 nan 8.360 nan 0.000 0.452 443 I N 1.912 122.473 120.570 -0.016 0.000 2.382 443 I HA 0.367 4.621 4.170 0.139 0.000 0.286 443 I C -0.128 175.948 176.117 -0.068 0.000 1.002 443 I CA -1.288 59.929 61.300 -0.138 0.000 1.135 443 I CB 1.744 39.648 38.000 -0.159 0.000 1.288 443 I HN 0.516 nan 8.210 nan 0.000 0.448 444 V N 5.290 125.155 119.914 -0.081 0.000 2.716 444 V HA 0.676 4.879 4.120 0.139 0.000 0.304 444 V C -2.350 173.711 176.094 -0.054 0.000 1.053 444 V CA -1.920 60.348 62.300 -0.053 0.000 0.984 444 V CB 1.169 32.963 31.823 -0.048 0.000 1.021 444 V HN 0.522 nan 8.190 nan 0.000 0.467 445 P HA 0.221 nan 4.420 nan 0.000 0.270 445 P C -0.158 177.118 177.300 -0.039 0.000 1.223 445 P CA 0.101 63.179 63.100 -0.037 0.000 0.785 445 P CB 1.155 32.835 31.700 -0.033 0.000 0.923 446 V N -1.366 118.527 119.914 -0.034 0.000 2.973 446 V HA 0.642 4.846 4.120 0.139 0.000 0.314 446 V C -0.053 176.025 176.094 -0.027 0.000 1.066 446 V CA -0.453 61.827 62.300 -0.033 0.000 1.021 446 V CB 0.999 32.803 31.823 -0.032 0.000 1.076 446 V HN 0.610 nan 8.190 nan 0.000 0.462 447 E N 0.000 120.185 120.200 -0.025 0.000 2.725 447 E HA 0.000 4.433 4.350 0.139 0.000 0.291 447 E CA 0.000 56.387 56.400 -0.022 0.000 0.976 447 E CB 0.000 29.686 29.700 -0.023 0.000 0.812 447 E HN 0.000 nan 8.360 nan 0.000 0.440