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 3dlg_1_B DATA FIRST_RESID 7 DATA SEQUENCE TVPVKLKPGM DGPKVKQWPL TEEKIKALVE ICTEMEKEGK ISKIGPENPY DATA SEQUENCE NTPVFAIKXX XXTKWRKLVD FRELNKRTQD FXXXXXXXPH PAGLKKKKSV DATA SEQUENCE TVLDVGDAYF SVPLDEDFRK YTAFTIPSIN NETPGIRYQY NVLPQGWKGS DATA SEQUENCE PAIFQSSMTK ILEPFRKQNP DIVIYQYMDD LYVGSDLEIG QHRTKIEELR DATA SEQUENCE QHLLRWXXXX XXXXXXXXXX XXXXXXELHP DKWTVQPIVL PEKDSWTVND DATA SEQUENCE IQKLVGKLNW ASQIYPGIKV RQLCKLLRGT KALTEVIPLT EEAELELAEN DATA SEQUENCE REILKEPVHG VYYDPSKDLI AEIQKQGQGQ WTYQIYQEPF KNLKTGKYAR DATA SEQUENCE MRGAHTNDVK QLTEAVQKIT TESIVIWGKT PKFKLPIQKE TWETWWTEYW DATA SEQUENCE QATWIPEWEF VNTPPLVKLW YQLEKEPIVG A 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 7 T HA 0.000 nan 4.350 nan 0.000 0.228 7 T C 0.000 174.732 174.700 0.053 0.000 1.109 7 T CA 0.000 62.136 62.100 0.061 0.000 1.349 7 T CB 0.000 68.911 68.868 0.072 0.000 0.612 8 V N 3.843 123.786 119.914 0.049 0.000 2.481 8 V HA 0.708 4.830 4.120 0.004 0.000 0.286 8 V C -2.077 174.049 176.094 0.054 0.000 1.042 8 V CA -2.133 60.193 62.300 0.043 0.000 0.928 8 V CB 1.016 32.855 31.823 0.027 0.000 0.986 8 V HN 0.945 nan 8.190 nan 0.000 0.462 9 P HA 0.132 nan 4.420 nan 0.000 0.266 9 P C -0.897 176.438 177.300 0.059 0.000 1.215 9 P CA 0.284 63.425 63.100 0.068 0.000 0.763 9 P CB 0.839 32.579 31.700 0.067 0.000 0.806 10 V N 4.922 124.857 119.914 0.035 0.000 2.555 10 V HA 0.462 4.584 4.120 0.004 0.000 0.302 10 V C 0.426 176.522 176.094 0.004 0.000 1.038 10 V CA -0.566 61.697 62.300 -0.062 0.000 0.887 10 V CB 2.160 33.808 31.823 -0.291 0.000 0.991 10 V HN 0.514 nan 8.190 nan 0.000 0.434 11 K N 3.386 123.812 120.400 0.044 0.000 2.409 11 K HA 0.691 5.014 4.320 0.004 0.000 0.252 11 K C -1.188 175.534 176.600 0.204 0.000 1.036 11 K CA -0.904 55.511 56.287 0.214 0.000 0.871 11 K CB 2.538 35.117 32.500 0.132 0.000 1.374 11 K HN 0.356 nan 8.250 nan 0.000 0.459 12 L N 1.500 122.834 121.223 0.185 0.000 2.421 12 L HA 0.315 4.657 4.340 0.004 0.000 0.263 12 L C 0.577 177.444 176.870 -0.005 0.000 1.122 12 L CA -0.696 54.175 54.840 0.051 0.000 0.804 12 L CB 0.523 42.496 42.059 -0.144 0.000 1.150 12 L HN 0.385 nan 8.230 nan 0.000 0.457 13 K N 1.402 121.779 120.400 -0.038 0.000 2.440 13 K HA 0.062 4.385 4.320 0.004 0.000 0.270 13 K C -2.270 174.311 176.600 -0.031 0.000 0.980 13 K CA -1.266 54.991 56.287 -0.051 0.000 0.953 13 K CB -0.184 32.282 32.500 -0.057 0.000 0.925 13 K HN 0.268 nan 8.250 nan 0.000 0.497 14 P HA -0.112 nan 4.420 nan 0.000 0.258 14 P C 0.506 177.801 177.300 -0.008 0.000 1.172 14 P CA 1.208 64.302 63.100 -0.011 0.000 0.762 14 P CB 0.354 32.047 31.700 -0.012 0.000 0.764 15 G N 2.565 111.366 108.800 0.001 0.000 2.205 15 G HA2 -0.247 3.715 3.960 0.004 0.000 0.261 15 G HA3 -0.247 3.715 3.960 0.004 0.000 0.261 15 G C 0.202 175.101 174.900 -0.003 0.000 0.980 15 G CA -0.332 44.771 45.100 0.005 0.000 0.632 15 G HN 0.410 nan 8.290 nan 0.000 0.533 16 M N 1.197 120.784 119.600 -0.022 0.000 2.185 16 M HA 0.472 4.955 4.480 0.004 0.000 0.357 16 M C 0.186 176.443 176.300 -0.072 0.000 1.260 16 M CA -0.567 54.706 55.300 -0.044 0.000 1.124 16 M CB 0.936 33.498 32.600 -0.065 0.000 1.600 16 M HN 0.333 nan 8.290 nan 0.000 0.467 17 D N 1.339 121.708 120.400 -0.052 0.000 2.385 17 D HA 0.600 5.242 4.640 0.004 0.000 0.254 17 D C 0.230 176.432 176.300 -0.164 0.000 1.053 17 D CA -0.236 53.743 54.000 -0.035 0.000 0.992 17 D CB 1.236 42.092 40.800 0.092 0.000 1.145 17 D HN 0.676 nan 8.370 nan 0.000 0.523 18 G N 0.400 109.037 108.800 -0.272 0.000 2.664 18 G HA2 0.327 4.290 3.960 0.004 0.000 0.242 18 G HA3 0.327 4.290 3.960 0.004 0.000 0.242 18 G C -2.176 172.663 174.900 -0.101 0.000 1.225 18 G CA -0.891 43.858 45.100 -0.585 0.000 0.849 18 G HN 0.518 nan 8.290 nan 0.000 0.581 19 P HA 0.240 nan 4.420 nan 0.000 0.276 19 P C -0.794 176.628 177.300 0.203 0.000 1.230 19 P CA -0.113 63.038 63.100 0.085 0.000 0.776 19 P CB 1.185 32.936 31.700 0.084 0.000 0.888 20 K N 1.865 122.370 120.400 0.175 0.000 3.271 20 K HA 0.268 4.591 4.320 0.004 0.000 0.192 20 K C -0.496 176.176 176.600 0.121 0.000 1.108 20 K CA -0.517 55.870 56.287 0.166 0.000 0.902 20 K CB 0.928 33.517 32.500 0.148 0.000 0.889 20 K HN 0.219 nan 8.250 nan 0.000 0.520 21 V N 2.694 122.681 119.914 0.122 0.000 2.488 21 V HA 0.049 4.171 4.120 0.004 0.000 0.277 21 V C 0.523 176.673 176.094 0.093 0.000 1.046 21 V CA -0.577 61.794 62.300 0.120 0.000 0.986 21 V CB 0.220 32.126 31.823 0.138 0.000 0.989 21 V HN 0.437 nan 8.190 nan 0.000 0.475 22 K N 3.495 123.956 120.400 0.101 0.000 2.237 22 K HA 0.415 4.737 4.320 0.004 0.000 0.270 22 K C -0.183 176.434 176.600 0.029 0.000 1.015 22 K CA -0.704 55.623 56.287 0.067 0.000 0.949 22 K CB 0.796 33.345 32.500 0.082 0.000 0.976 22 K HN 0.509 nan 8.250 nan 0.000 0.472 23 Q N 3.206 122.965 119.800 -0.067 0.000 2.304 23 Q HA 0.081 4.423 4.340 0.004 0.000 0.260 23 Q C -1.000 174.929 176.000 -0.119 0.000 0.965 23 Q CA -0.251 55.401 55.803 -0.252 0.000 0.898 23 Q CB 0.536 29.159 28.738 -0.192 0.000 1.196 23 Q HN 0.606 nan 8.270 nan 0.000 0.402 24 W N 4.383 125.680 121.300 -0.005 0.000 2.161 24 W HA 0.394 5.057 4.660 0.004 0.000 0.344 24 W C -2.106 174.379 176.519 -0.056 0.000 1.262 24 W CA -2.423 54.898 57.345 -0.040 0.000 1.270 24 W CB -0.988 28.427 29.460 -0.075 0.000 1.126 24 W HN 0.534 nan 8.180 nan 0.000 0.598 25 P HA 0.293 nan 4.420 nan 0.000 0.271 25 P C -0.518 176.818 177.300 0.060 0.000 1.218 25 P CA 0.159 63.293 63.100 0.057 0.000 0.780 25 P CB 1.354 33.067 31.700 0.021 0.000 0.901 26 L N 1.203 122.431 121.223 0.008 0.000 2.303 26 L HA 0.492 4.834 4.340 0.004 0.000 0.266 26 L C 1.157 178.004 176.870 -0.038 0.000 1.011 26 L CA -0.915 53.920 54.840 -0.008 0.000 0.818 26 L CB 1.864 43.901 42.059 -0.036 0.000 1.326 26 L HN 0.375 nan 8.230 nan 0.000 0.435 27 T N -3.614 110.906 114.554 -0.056 0.000 2.899 27 T HA 0.082 4.435 4.350 0.004 0.000 0.295 27 T C 0.830 175.475 174.700 -0.093 0.000 1.033 27 T CA -0.454 61.611 62.100 -0.059 0.000 1.084 27 T CB 1.451 70.292 68.868 -0.045 0.000 0.979 27 T HN 0.789 nan 8.240 nan 0.000 0.532 28 E N 0.668 120.826 120.200 -0.069 0.000 2.130 28 E HA -0.242 4.110 4.350 0.004 0.000 0.196 28 E C 1.887 178.411 176.600 -0.126 0.000 0.998 28 E CA 1.493 57.846 56.400 -0.078 0.000 0.806 28 E CB -0.033 29.639 29.700 -0.046 0.000 0.738 28 E HN 0.855 nan 8.360 nan 0.000 0.459 29 E N 0.282 120.401 120.200 -0.135 0.000 2.033 29 E HA -0.234 4.119 4.350 0.004 0.000 0.199 29 E C 2.085 178.393 176.600 -0.486 0.000 1.011 29 E CA 1.540 57.812 56.400 -0.213 0.000 0.815 29 E CB 0.055 29.688 29.700 -0.111 0.000 0.755 29 E HN 0.212 nan 8.360 nan 0.000 0.451 30 K N 0.124 120.196 120.400 -0.546 0.000 2.097 30 K HA -0.109 4.214 4.320 0.004 0.000 0.206 30 K C 2.207 178.577 176.600 -0.383 0.000 1.049 30 K CA 0.937 56.829 56.287 -0.659 0.000 0.933 30 K CB -0.109 32.139 32.500 -0.420 0.000 0.717 30 K HN 0.200 nan 8.250 nan 0.000 0.442 31 I N 1.191 121.618 120.570 -0.238 0.000 2.226 31 I HA -0.289 3.883 4.170 0.004 0.000 0.245 31 I C 2.276 178.308 176.117 -0.142 0.000 1.100 31 I CA 1.322 62.533 61.300 -0.148 0.000 1.374 31 I CB -0.133 37.807 38.000 -0.099 0.000 1.057 31 I HN 0.111 nan 8.210 nan 0.000 0.413 32 K N 0.828 121.128 120.400 -0.166 0.000 2.002 32 K HA -0.157 4.165 4.320 0.004 0.000 0.209 32 K C 2.268 178.780 176.600 -0.146 0.000 1.048 32 K CA 1.578 57.789 56.287 -0.128 0.000 0.930 32 K CB -0.309 32.124 32.500 -0.112 0.000 0.714 32 K HN 0.298 nan 8.250 nan 0.000 0.438 33 A N 1.227 123.886 122.820 -0.270 0.000 1.873 33 A HA -0.226 4.097 4.320 0.004 0.000 0.218 33 A C 2.139 179.643 177.584 -0.134 0.000 1.193 33 A CA 1.689 53.571 52.037 -0.260 0.000 0.629 33 A CB -0.934 17.682 19.000 -0.639 0.000 0.826 33 A HN 0.237 nan 8.150 nan 0.000 0.447 34 L N -0.609 120.529 121.223 -0.143 0.000 2.083 34 L HA -0.172 4.170 4.340 0.004 0.000 0.209 34 L C 2.537 179.404 176.870 -0.005 0.000 1.083 34 L CA 1.082 55.887 54.840 -0.058 0.000 0.752 34 L CB -0.539 41.494 42.059 -0.043 0.000 0.899 34 L HN 0.270 nan 8.230 nan 0.000 0.433 35 V N -0.044 119.864 119.914 -0.010 0.000 2.332 35 V HA -0.325 3.797 4.120 0.004 0.000 0.248 35 V C 2.475 178.577 176.094 0.014 0.000 1.055 35 V CA 2.161 64.477 62.300 0.027 0.000 1.038 35 V CB -0.452 31.373 31.823 0.004 0.000 0.651 35 V HN 0.528 nan 8.190 nan 0.000 0.450 36 E N -0.018 120.174 120.200 -0.012 0.000 2.047 36 E HA -0.179 4.174 4.350 0.004 0.000 0.191 36 E C 2.219 178.807 176.600 -0.021 0.000 0.987 36 E CA 1.368 57.761 56.400 -0.012 0.000 0.799 36 E CB -0.140 29.555 29.700 -0.009 0.000 0.752 36 E HN 0.593 nan 8.360 nan 0.000 0.449 37 I N 0.628 121.183 120.570 -0.024 0.000 2.127 37 I HA -0.364 3.808 4.170 0.004 0.000 0.241 37 I C 2.547 178.618 176.117 -0.076 0.000 1.075 37 I CA 1.004 62.280 61.300 -0.041 0.000 1.334 37 I CB -0.322 37.661 38.000 -0.029 0.000 1.040 37 I HN 0.354 nan 8.210 nan 0.000 0.405 38 C N 0.182 119.433 119.300 -0.082 0.000 2.422 38 C HA -0.143 4.319 4.460 0.004 0.000 0.279 38 C C 2.989 177.857 174.990 -0.203 0.000 1.305 38 C CA 1.339 60.229 59.018 -0.212 0.000 1.757 38 C CB -1.233 26.364 27.740 -0.239 0.000 1.962 38 C HN 0.534 nan 8.230 nan 0.000 0.499 39 T N 0.453 114.972 114.554 -0.059 0.000 2.737 39 T HA -0.176 4.177 4.350 0.004 0.000 0.265 39 T C 1.760 176.430 174.700 -0.049 0.000 1.038 39 T CA 1.829 63.919 62.100 -0.016 0.000 1.144 39 T CB -0.279 68.596 68.868 0.012 0.000 0.866 39 T HN 0.563 nan 8.240 nan 0.000 0.434 40 E N 1.024 121.188 120.200 -0.061 0.000 2.110 40 E HA -0.027 4.325 4.350 0.004 0.000 0.193 40 E C 2.062 178.608 176.600 -0.090 0.000 0.988 40 E CA 1.225 57.586 56.400 -0.065 0.000 0.804 40 E CB -0.317 29.343 29.700 -0.066 0.000 0.745 40 E HN 0.474 nan 8.360 nan 0.000 0.458 41 M N -0.167 119.356 119.600 -0.128 0.000 2.229 41 M HA -0.100 4.383 4.480 0.004 0.000 0.264 41 M C 2.286 178.511 176.300 -0.125 0.000 1.063 41 M CA 1.404 56.617 55.300 -0.144 0.000 1.114 41 M CB -0.143 32.347 32.600 -0.183 0.000 1.387 41 M HN 0.165 nan 8.290 nan 0.000 0.420 42 E N 0.834 120.951 120.200 -0.139 0.000 2.047 42 E HA -0.202 4.150 4.350 0.004 0.000 0.191 42 E C 1.857 178.438 176.600 -0.032 0.000 0.987 42 E CA 1.240 57.592 56.400 -0.080 0.000 0.799 42 E CB 0.161 29.850 29.700 -0.019 0.000 0.752 42 E HN 0.394 nan 8.360 nan 0.000 0.449 43 K N 0.386 120.767 120.400 -0.031 0.000 2.044 43 K HA -0.184 4.139 4.320 0.004 0.000 0.210 43 K C 1.768 178.359 176.600 -0.015 0.000 1.049 43 K CA 1.747 58.023 56.287 -0.018 0.000 0.927 43 K CB -0.099 32.388 32.500 -0.021 0.000 0.713 43 K HN 0.222 nan 8.250 nan 0.000 0.443 44 E N -0.329 119.855 120.200 -0.027 0.000 2.512 44 E HA 0.007 4.359 4.350 0.004 0.000 0.195 44 E C 0.715 177.321 176.600 0.011 0.000 1.083 44 E CA 0.272 56.663 56.400 -0.014 0.000 0.873 44 E CB 0.121 29.799 29.700 -0.037 0.000 0.897 44 E HN 0.501 nan 8.360 nan 0.000 0.514 45 G N 2.085 110.890 108.800 0.008 0.000 2.168 45 G HA2 -0.380 3.583 3.960 0.004 0.000 0.257 45 G HA3 -0.380 3.583 3.960 0.004 0.000 0.257 45 G C 0.835 175.766 174.900 0.050 0.000 0.997 45 G CA 0.933 46.049 45.100 0.027 0.000 0.708 45 G HN 0.316 nan 8.290 nan 0.000 0.520 46 K N -0.489 119.939 120.400 0.046 0.000 2.167 46 K HA 0.286 4.608 4.320 0.004 0.000 0.203 46 K C 1.469 178.080 176.600 0.019 0.000 1.052 46 K CA 1.386 57.742 56.287 0.115 0.000 0.956 46 K CB 0.141 32.752 32.500 0.185 0.000 0.735 46 K HN 0.826 nan 8.250 nan 0.000 0.451 47 I N -3.575 116.939 120.570 -0.093 0.000 3.095 47 I HA 0.428 4.600 4.170 0.004 0.000 0.310 47 I C -1.229 174.857 176.117 -0.052 0.000 1.196 47 I CA -0.996 60.209 61.300 -0.158 0.000 0.985 47 I CB 2.617 40.376 38.000 -0.402 0.000 1.250 47 I HN -0.307 nan 8.210 nan 0.000 0.446 48 S N 1.645 117.366 115.700 0.035 0.000 2.549 48 S HA 0.477 4.949 4.470 0.004 0.000 0.280 48 S C -0.810 173.884 174.600 0.157 0.000 1.109 48 S CA -0.974 57.284 58.200 0.097 0.000 0.905 48 S CB 2.081 65.305 63.200 0.041 0.000 1.081 48 S HN 0.538 nan 8.310 nan 0.000 0.477 49 K N 1.695 122.151 120.400 0.093 0.000 2.319 49 K HA 0.440 4.762 4.320 0.004 0.000 0.265 49 K C -0.039 176.488 176.600 -0.122 0.000 1.000 49 K CA -0.056 56.149 56.287 -0.137 0.000 0.943 49 K CB 0.274 32.647 32.500 -0.211 0.000 0.950 49 K HN 0.628 nan 8.250 nan 0.000 0.485 50 I N -2.472 117.988 120.570 -0.183 0.000 3.145 50 I HA 0.598 4.771 4.170 0.004 0.000 0.313 50 I C 0.191 176.227 176.117 -0.135 0.000 1.122 50 I CA -1.122 60.101 61.300 -0.128 0.000 0.987 50 I CB 1.921 39.856 38.000 -0.107 0.000 1.236 50 I HN 0.571 nan 8.210 nan 0.000 0.453 51 G N 1.117 109.855 108.800 -0.103 0.000 2.525 51 G HA2 0.523 4.485 3.960 0.004 0.000 0.287 51 G HA3 0.523 4.485 3.960 0.004 0.000 0.287 51 G C -1.851 172.989 174.900 -0.100 0.000 1.350 51 G CA -1.064 43.977 45.100 -0.098 0.000 1.039 51 G HN 0.636 nan 8.290 nan 0.000 0.513 52 P HA 0.022 nan 4.420 nan 0.000 0.245 52 P C 1.154 178.396 177.300 -0.097 0.000 1.206 52 P CA 0.609 63.654 63.100 -0.090 0.000 0.781 52 P CB 0.368 32.022 31.700 -0.077 0.000 0.994 53 E N -0.085 120.059 120.200 -0.094 0.000 2.347 53 E HA -0.101 4.251 4.350 0.004 0.000 0.196 53 E C 0.503 177.018 176.600 -0.141 0.000 1.008 53 E CA 0.390 56.729 56.400 -0.102 0.000 0.852 53 E CB -0.673 28.979 29.700 -0.081 0.000 0.783 53 E HN 0.107 nan 8.360 nan 0.000 0.505 54 N N 2.514 121.131 118.700 -0.138 0.000 2.415 54 N HA 0.066 4.809 4.740 0.004 0.000 0.246 54 N C -1.718 173.663 175.510 -0.215 0.000 1.078 54 N CA -1.651 51.295 53.050 -0.173 0.000 0.942 54 N CB 1.484 39.919 38.487 -0.087 0.000 1.140 54 N HN -0.015 nan 8.380 nan 0.000 0.501 55 P HA 0.050 nan 4.420 nan 0.000 0.251 55 P C -0.356 176.802 177.300 -0.237 0.000 1.223 55 P CA 0.211 63.117 63.100 -0.322 0.000 0.796 55 P CB 0.188 31.665 31.700 -0.372 0.000 1.068 56 Y N 0.881 121.194 120.300 0.023 0.000 2.299 56 Y HA 0.456 5.008 4.550 0.004 0.000 0.335 56 Y C 1.249 177.177 175.900 0.046 0.000 1.287 56 Y CA -0.480 57.652 58.100 0.053 0.000 1.424 56 Y CB 0.266 38.781 38.460 0.091 0.000 1.326 56 Y HN -0.063 nan 8.280 nan 0.000 0.567 57 N N -0.998 117.856 118.700 0.256 0.000 2.815 57 N HA 0.250 4.993 4.740 0.004 0.000 0.253 57 N C -2.044 173.553 175.510 0.145 0.000 1.202 57 N CA -0.324 52.825 53.050 0.165 0.000 0.925 57 N CB 1.893 40.437 38.487 0.094 0.000 1.622 57 N HN 0.634 nan 8.380 nan 0.000 0.497 58 T N 2.553 117.176 114.554 0.115 0.000 2.921 58 T HA 0.477 4.830 4.350 0.004 0.000 0.297 58 T C -2.789 171.871 174.700 -0.067 0.000 1.013 58 T CA -0.795 61.321 62.100 0.027 0.000 0.990 58 T CB 2.116 70.955 68.868 -0.049 0.000 1.023 58 T HN 0.312 nan 8.240 nan 0.000 0.447 59 P HA 0.302 nan 4.420 nan 0.000 0.267 59 P C -0.972 176.135 177.300 -0.321 0.000 1.200 59 P CA -0.322 62.577 63.100 -0.334 0.000 0.772 59 P CB 0.625 32.190 31.700 -0.226 0.000 0.855 60 V N 4.147 123.802 119.914 -0.432 0.000 3.114 60 V HA 0.868 4.990 4.120 0.004 0.000 0.308 60 V C -1.274 174.754 176.094 -0.110 0.000 1.168 60 V CA -0.616 61.536 62.300 -0.245 0.000 1.015 60 V CB 1.392 33.040 31.823 -0.293 0.000 1.050 60 V HN 0.622 nan 8.190 nan 0.000 0.433 61 F N 2.651 122.447 119.950 -0.255 0.000 3.052 61 F HA 0.971 5.500 4.527 0.004 0.000 0.323 61 F C -0.772 175.002 175.800 -0.043 0.000 1.178 61 F CA -0.627 57.289 58.000 -0.139 0.000 0.892 61 F CB 1.075 40.085 39.000 0.016 0.000 1.416 61 F HN 0.784 nan 8.300 nan 0.000 0.488 62 A N 1.041 123.904 122.820 0.071 0.000 2.374 62 A HA 0.913 5.236 4.320 0.004 0.000 0.317 62 A C -0.758 177.032 177.584 0.344 0.000 1.094 62 A CA -0.527 51.557 52.037 0.079 0.000 0.765 62 A CB 1.287 20.303 19.000 0.026 0.000 1.268 62 A HN 1.207 nan 8.150 nan 0.000 0.438 63 I N -2.089 118.661 120.570 0.300 0.000 3.767 63 I HA 0.768 4.941 4.170 0.004 0.000 0.276 63 I C -0.834 175.318 176.117 0.058 0.000 1.128 63 I CA -1.181 60.264 61.300 0.242 0.000 1.212 63 I CB 1.399 39.488 38.000 0.147 0.000 1.369 63 I HN 0.385 nan 8.210 nan 0.000 0.459 70 K N 0.379 120.670 120.400 -0.182 0.000 2.352 70 K HA 0.699 5.022 4.320 0.004 0.000 0.240 70 K C -0.981 175.509 176.600 -0.184 0.000 1.017 70 K CA -0.997 55.212 56.287 -0.130 0.000 0.851 70 K CB 1.704 34.196 32.500 -0.013 0.000 1.261 70 K HN 0.254 nan 8.250 nan 0.000 0.451 71 W N 1.461 122.746 121.300 -0.026 0.000 2.251 71 W HA 0.358 5.020 4.660 0.003 0.000 0.329 71 W C 0.518 177.012 176.519 -0.043 0.000 1.234 71 W CA -0.246 57.080 57.345 -0.032 0.000 1.228 71 W CB 0.569 30.011 29.460 -0.030 0.000 1.135 71 W HN 0.281 nan 8.180 nan 0.000 0.576 72 R N 2.770 123.381 120.500 0.184 0.000 2.637 72 R HA 0.358 4.701 4.340 0.004 0.000 0.291 72 R C -0.607 175.719 176.300 0.043 0.000 0.963 72 R CA -0.940 55.206 56.100 0.077 0.000 0.901 72 R CB 1.251 31.566 30.300 0.025 0.000 1.160 72 R HN 0.512 nan 8.270 nan 0.000 0.457 73 K N 3.784 124.184 120.400 -0.001 0.000 2.205 73 K HA 0.234 4.557 4.320 0.004 0.000 0.279 73 K C -1.377 175.126 176.600 -0.161 0.000 1.027 73 K CA -0.572 55.662 56.287 -0.088 0.000 0.932 73 K CB 0.827 33.287 32.500 -0.066 0.000 1.032 73 K HN 0.309 nan 8.250 nan 0.000 0.466 74 L N 5.552 126.543 121.223 -0.387 0.000 2.372 74 L HA 0.350 4.693 4.340 0.004 0.000 0.274 74 L C -1.534 175.023 176.870 -0.522 0.000 0.988 74 L CA -0.609 53.934 54.840 -0.495 0.000 0.833 74 L CB 1.746 43.310 42.059 -0.825 0.000 1.236 74 L HN 0.357 nan 8.230 nan 0.000 0.410 75 V N 3.693 123.444 119.914 -0.273 0.000 2.427 75 V HA 0.335 4.457 4.120 0.004 0.000 0.286 75 V C -0.285 175.698 176.094 -0.184 0.000 1.034 75 V CA -0.658 61.427 62.300 -0.358 0.000 0.893 75 V CB 1.560 32.982 31.823 -0.669 0.000 0.982 75 V HN 0.715 nan 8.190 nan 0.000 0.452 76 D N 3.454 123.836 120.400 -0.030 0.000 2.483 76 D HA 0.196 4.838 4.640 0.004 0.000 0.220 76 D C 0.381 176.689 176.300 0.012 0.000 1.173 76 D CA -0.046 54.062 54.000 0.181 0.000 0.964 76 D CB 0.009 41.070 40.800 0.435 0.000 1.046 76 D HN 0.462 nan 8.370 nan 0.000 0.517 77 F N 1.673 121.735 119.950 0.188 0.000 2.773 77 F HA 0.186 4.715 4.527 0.004 0.000 0.304 77 F C 2.201 178.099 175.800 0.162 0.000 1.129 77 F CA -0.423 57.677 58.000 0.167 0.000 1.378 77 F CB 0.255 39.368 39.000 0.188 0.000 1.095 77 F HN 0.187 nan 8.300 nan 0.000 0.565 78 R N 0.509 121.173 120.500 0.274 0.000 2.134 78 R HA -0.224 4.119 4.340 0.004 0.000 0.248 78 R C 2.007 178.396 176.300 0.149 0.000 1.143 78 R CA 1.851 58.052 56.100 0.168 0.000 0.957 78 R CB -0.321 30.005 30.300 0.044 0.000 0.867 78 R HN 0.259 nan 8.270 nan 0.000 0.441 79 E N 0.510 120.800 120.200 0.151 0.000 2.051 79 E HA -0.185 4.168 4.350 0.004 0.000 0.192 79 E C 2.017 178.702 176.600 0.141 0.000 0.991 79 E CA 0.885 57.357 56.400 0.121 0.000 0.799 79 E CB -0.307 29.462 29.700 0.115 0.000 0.748 79 E HN 0.178 nan 8.360 nan 0.000 0.449 80 L N 1.957 123.316 121.223 0.226 0.000 2.056 80 L HA -0.117 4.225 4.340 0.004 0.000 0.207 80 L C 1.612 178.653 176.870 0.284 0.000 1.078 80 L CA 1.566 56.550 54.840 0.239 0.000 0.749 80 L CB -0.619 41.645 42.059 0.342 0.000 0.901 80 L HN -0.027 nan 8.230 nan 0.000 0.433 81 N N 0.265 119.149 118.700 0.307 0.000 2.104 81 N HA -0.219 4.524 4.740 0.004 0.000 0.190 81 N C 1.753 177.329 175.510 0.110 0.000 1.024 81 N CA 1.594 54.770 53.050 0.210 0.000 0.853 81 N CB -0.256 38.330 38.487 0.165 0.000 1.008 81 N HN 0.455 nan 8.380 nan 0.000 0.424 82 K N 0.615 121.071 120.400 0.093 0.000 2.097 82 K HA -0.026 4.297 4.320 0.004 0.000 0.206 82 K C 1.775 178.388 176.600 0.021 0.000 1.049 82 K CA 1.033 57.344 56.287 0.040 0.000 0.933 82 K CB -0.032 32.487 32.500 0.032 0.000 0.717 82 K HN 0.252 nan 8.250 nan 0.000 0.442 83 R N 0.263 120.786 120.500 0.038 0.000 2.297 83 R HA 0.066 4.409 4.340 0.004 0.000 0.197 83 R C 0.259 176.571 176.300 0.019 0.000 0.943 83 R CA 0.295 56.395 56.100 0.001 0.000 1.038 83 R CB 0.175 30.450 30.300 -0.041 0.000 0.957 83 R HN -0.033 nan 8.270 nan 0.000 0.484 84 T N 3.126 117.730 114.554 0.083 0.000 2.832 84 T HA 0.040 4.392 4.350 0.004 0.000 0.296 84 T C 0.109 174.727 174.700 -0.137 0.000 0.968 84 T CA -0.423 61.738 62.100 0.102 0.000 1.107 84 T CB 1.087 70.118 68.868 0.270 0.000 0.916 84 T HN 0.259 nan 8.240 nan 0.000 0.517 85 Q N 2.599 122.277 119.800 -0.204 0.000 2.379 85 Q HA 0.005 4.347 4.340 0.004 0.000 0.320 85 Q C -0.630 174.930 176.000 -0.734 0.000 1.153 85 Q CA -0.054 55.531 55.803 -0.364 0.000 0.993 85 Q CB 0.367 28.912 28.738 -0.322 0.000 1.265 85 Q HN 0.423 nan 8.270 nan 0.000 0.423 86 D N 0.624 120.678 120.400 -0.576 0.000 2.383 86 D HA 0.429 5.072 4.640 0.004 0.000 0.248 86 D C -0.693 175.109 176.300 -0.830 0.000 1.170 86 D CA -0.111 53.519 54.000 -0.615 0.000 0.977 86 D CB 0.482 41.124 40.800 -0.263 0.000 1.120 86 D HN 0.388 nan 8.370 nan 0.000 0.481 96 H N 1.687 120.722 119.070 -0.058 0.000 2.458 96 H HA 0.561 5.119 4.556 0.004 0.000 0.330 96 H C -1.934 173.273 175.328 -0.202 0.000 1.111 96 H CA -1.008 54.884 56.048 -0.261 0.000 1.245 96 H CB 1.261 30.872 29.762 -0.252 0.000 1.456 96 H HN 0.159 nan 8.280 nan 0.000 0.488 97 P HA 0.213 nan 4.420 nan 0.000 0.258 97 P C -0.004 176.961 177.300 -0.558 0.000 1.647 97 P CA -0.405 62.393 63.100 -0.504 0.000 1.099 97 P CB 1.039 32.516 31.700 -0.372 0.000 1.604 98 A N 3.395 126.053 122.820 -0.271 0.000 2.194 98 A HA -0.091 4.232 4.320 0.004 0.000 0.220 98 A C 2.072 179.567 177.584 -0.148 0.000 1.162 98 A CA 1.804 53.761 52.037 -0.133 0.000 0.674 98 A CB -1.033 17.949 19.000 -0.030 0.000 0.789 98 A HN 0.553 nan 8.150 nan 0.000 0.470 99 G N -0.708 107.991 108.800 -0.168 0.000 2.511 99 G HA2 0.023 3.985 3.960 0.004 0.000 0.217 99 G HA3 0.023 3.985 3.960 0.004 0.000 0.217 99 G C 1.321 176.139 174.900 -0.136 0.000 1.133 99 G CA 0.787 45.812 45.100 -0.124 0.000 0.792 99 G HN 0.463 nan 8.290 nan 0.000 0.539 100 L N 1.795 122.907 121.223 -0.185 0.000 2.043 100 L HA -0.114 4.229 4.340 0.004 0.000 0.212 100 L C 2.942 179.716 176.870 -0.160 0.000 1.075 100 L CA 2.592 57.343 54.840 -0.148 0.000 0.752 100 L CB -0.403 41.552 42.059 -0.173 0.000 0.891 100 L HN 0.437 nan 8.230 nan 0.000 0.432 101 K N -0.906 119.386 120.400 -0.180 0.000 2.209 101 K HA -0.191 4.131 4.320 0.004 0.000 0.204 101 K C 1.823 178.288 176.600 -0.225 0.000 1.048 101 K CA 1.552 57.705 56.287 -0.223 0.000 0.940 101 K CB -0.345 32.032 32.500 -0.205 0.000 0.729 101 K HN 0.376 nan 8.250 nan 0.000 0.451 102 K N 1.007 121.310 120.400 -0.162 0.000 2.137 102 K HA 0.051 4.374 4.320 0.004 0.000 0.202 102 K C 0.288 176.807 176.600 -0.137 0.000 1.052 102 K CA 0.213 56.420 56.287 -0.132 0.000 0.961 102 K CB 0.051 32.498 32.500 -0.088 0.000 0.741 102 K HN -0.011 nan 8.250 nan 0.000 0.452 103 K N 2.116 122.439 120.400 -0.129 0.000 2.591 103 K HA -0.112 4.211 4.320 0.004 0.000 0.280 103 K C 0.866 177.377 176.600 -0.148 0.000 0.964 103 K CA 0.689 56.910 56.287 -0.110 0.000 1.014 103 K CB 0.293 32.743 32.500 -0.083 0.000 0.877 103 K HN 0.125 nan 8.250 nan 0.000 0.502 104 K N 0.783 121.115 120.400 -0.113 0.000 2.026 104 K HA -0.058 4.264 4.320 0.004 0.000 0.208 104 K C 0.364 176.861 176.600 -0.172 0.000 1.048 104 K CA 1.134 57.356 56.287 -0.109 0.000 0.929 104 K CB 0.087 32.551 32.500 -0.061 0.000 0.713 104 K HN 0.394 nan 8.250 nan 0.000 0.439 105 S N -0.037 115.503 115.700 -0.267 0.000 2.540 105 S HA 0.441 4.913 4.470 0.004 0.000 0.275 105 S C -1.157 173.221 174.600 -0.369 0.000 1.123 105 S CA -0.904 57.015 58.200 -0.469 0.000 0.907 105 S CB 2.714 65.519 63.200 -0.658 0.000 1.081 105 S HN -0.122 nan 8.310 nan 0.000 0.476 106 V N 2.262 122.012 119.914 -0.274 0.000 2.588 106 V HA 0.605 4.728 4.120 0.004 0.000 0.304 106 V C -0.370 175.763 176.094 0.065 0.000 1.042 106 V CA -0.508 61.784 62.300 -0.012 0.000 0.877 106 V CB 2.221 34.073 31.823 0.050 0.000 0.996 106 V HN 0.916 nan 8.190 nan 0.000 0.425 107 T N 3.831 118.497 114.554 0.188 0.000 2.823 107 T HA 0.613 4.965 4.350 0.004 0.000 0.279 107 T C -0.393 174.339 174.700 0.053 0.000 0.998 107 T CA -0.393 61.789 62.100 0.136 0.000 0.994 107 T CB 1.735 70.705 68.868 0.170 0.000 0.960 107 T HN 0.378 nan 8.240 nan 0.000 0.448 108 V N 4.665 124.573 119.914 -0.010 0.000 2.472 108 V HA 0.566 4.688 4.120 0.004 0.000 0.290 108 V C -0.275 175.723 176.094 -0.160 0.000 1.037 108 V CA -0.791 61.395 62.300 -0.190 0.000 0.908 108 V CB 1.103 32.812 31.823 -0.191 0.000 0.985 108 V HN 0.681 nan 8.190 nan 0.000 0.454 109 L N 2.900 123.994 121.223 -0.214 0.000 2.381 109 L HA 0.572 4.915 4.340 0.004 0.000 0.268 109 L C -0.814 175.974 176.870 -0.136 0.000 0.997 109 L CA -0.661 54.093 54.840 -0.144 0.000 0.818 109 L CB 2.269 44.248 42.059 -0.133 0.000 1.310 109 L HN 0.511 nan 8.230 nan 0.000 0.416 110 D N 2.000 122.344 120.400 -0.093 0.000 2.347 110 D HA 0.258 4.900 4.640 0.004 0.000 0.235 110 D C 0.244 176.497 176.300 -0.079 0.000 1.149 110 D CA -0.173 53.787 54.000 -0.066 0.000 0.850 110 D CB 1.652 42.426 40.800 -0.042 0.000 1.061 110 D HN 0.305 nan 8.370 nan 0.000 0.487 111 V N 2.198 122.046 119.914 -0.109 0.000 2.982 111 V HA 0.487 4.610 4.120 0.004 0.000 0.368 111 V C 1.410 177.310 176.094 -0.323 0.000 1.350 111 V CA 0.174 62.358 62.300 -0.193 0.000 1.251 111 V CB 0.471 32.161 31.823 -0.222 0.000 1.284 111 V HN 0.430 nan 8.190 nan 0.000 0.533 112 G N 0.808 109.520 108.800 -0.146 0.000 2.443 112 G HA2 -0.145 3.818 3.960 0.004 0.000 0.219 112 G HA3 -0.145 3.818 3.960 0.004 0.000 0.219 112 G C 0.826 175.664 174.900 -0.104 0.000 1.131 112 G CA 1.033 46.087 45.100 -0.077 0.000 0.775 112 G HN 0.576 nan 8.290 nan 0.000 0.547 113 D N 0.957 121.374 120.400 0.028 0.000 2.218 113 D HA 0.042 4.685 4.640 0.004 0.000 0.204 113 D C 2.682 179.012 176.300 0.050 0.000 0.976 113 D CA 0.937 55.103 54.000 0.277 0.000 0.853 113 D CB -0.141 40.751 40.800 0.154 0.000 0.939 113 D HN 0.301 nan 8.370 nan 0.000 0.481 114 A N 0.322 122.909 122.820 -0.390 0.000 1.927 114 A HA -0.283 4.040 4.320 0.004 0.000 0.220 114 A C 1.693 178.867 177.584 -0.683 0.000 1.185 114 A CA 1.476 53.106 52.037 -0.679 0.000 0.639 114 A CB -1.152 17.064 19.000 -1.308 0.000 0.820 114 A HN 0.328 nan 8.150 nan 0.000 0.451 115 Y N -1.276 118.725 120.300 -0.498 0.000 2.242 115 Y HA -0.109 4.443 4.550 0.004 0.000 0.291 115 Y C 2.078 177.859 175.900 -0.197 0.000 1.137 115 Y CA 0.833 58.694 58.100 -0.398 0.000 1.181 115 Y CB -1.166 37.023 38.460 -0.452 0.000 0.989 115 Y HN 0.321 nan 8.280 nan 0.000 0.527 116 F N 0.511 120.542 119.950 0.134 0.000 2.147 116 F HA -0.338 4.191 4.527 0.004 0.000 0.301 116 F C 2.642 178.519 175.800 0.128 0.000 1.084 116 F CA 1.628 59.713 58.000 0.142 0.000 1.268 116 F CB -0.957 38.106 39.000 0.105 0.000 1.009 116 F HN 0.117 nan 8.300 nan 0.000 0.486 117 S N -0.127 115.742 115.700 0.280 0.000 2.356 117 S HA -0.119 4.353 4.470 0.004 0.000 0.223 117 S C 0.940 175.663 174.600 0.204 0.000 1.032 117 S CA 0.697 59.031 58.200 0.223 0.000 1.005 117 S CB -1.310 62.021 63.200 0.218 0.000 0.867 117 S HN 0.013 nan 8.310 nan 0.000 0.449 118 V N 5.617 125.661 119.914 0.216 0.000 2.599 118 V HA 0.229 4.351 4.120 0.004 0.000 0.300 118 V C -1.827 174.366 176.094 0.164 0.000 1.034 118 V CA -1.513 60.907 62.300 0.201 0.000 1.115 118 V CB 0.006 31.981 31.823 0.253 0.000 0.934 118 V HN 0.411 nan 8.190 nan 0.000 0.485 119 P HA 0.312 nan 4.420 nan 0.000 0.277 119 P C -0.878 176.491 177.300 0.116 0.000 1.240 119 P CA -0.575 62.599 63.100 0.124 0.000 0.798 119 P CB 1.628 33.391 31.700 0.105 0.000 0.979 120 L N 1.815 123.104 121.223 0.110 0.000 2.317 120 L HA 0.436 4.778 4.340 0.004 0.000 0.281 120 L C -0.064 176.869 176.870 0.104 0.000 1.024 120 L CA -0.586 54.313 54.840 0.099 0.000 0.810 120 L CB 0.657 42.757 42.059 0.070 0.000 1.240 120 L HN 0.264 nan 8.230 nan 0.000 0.427 121 D N 2.344 122.810 120.400 0.111 0.000 2.648 121 D HA -0.126 4.517 4.640 0.004 0.000 0.229 121 D C 1.207 177.579 176.300 0.121 0.000 1.119 121 D CA 1.236 55.305 54.000 0.116 0.000 0.850 121 D CB 0.895 41.774 40.800 0.131 0.000 1.169 121 D HN 0.766 nan 8.370 nan 0.000 0.489 122 E N 2.467 122.720 120.200 0.089 0.000 2.118 122 E HA -0.272 4.080 4.350 0.004 0.000 0.195 122 E C 0.677 177.307 176.600 0.051 0.000 0.992 122 E CA 1.350 57.788 56.400 0.065 0.000 0.804 122 E CB -0.134 29.596 29.700 0.049 0.000 0.741 122 E HN 0.551 nan 8.360 nan 0.000 0.458 123 D N -0.349 120.096 120.400 0.075 0.000 2.312 123 D HA -0.077 4.565 4.640 0.004 0.000 0.211 123 D C 1.272 177.592 176.300 0.033 0.000 0.964 123 D CA 0.634 54.666 54.000 0.053 0.000 0.877 123 D CB -0.069 40.787 40.800 0.094 0.000 0.924 123 D HN 0.229 nan 8.370 nan 0.000 0.515 124 F N 1.512 121.432 119.950 -0.050 0.000 2.714 124 F HA 0.147 4.677 4.527 0.004 0.000 0.294 124 F C 2.117 177.829 175.800 -0.147 0.000 1.120 124 F CA -0.005 57.973 58.000 -0.036 0.000 1.398 124 F CB 0.216 39.251 39.000 0.058 0.000 1.120 124 F HN -0.291 nan 8.300 nan 0.000 0.589 125 R N 1.086 121.550 120.500 -0.060 0.000 2.119 125 R HA -0.244 4.098 4.340 0.004 0.000 0.246 125 R C 2.232 178.440 176.300 -0.154 0.000 1.146 125 R CA 2.195 58.253 56.100 -0.070 0.000 0.962 125 R CB -0.645 29.660 30.300 0.009 0.000 0.863 125 R HN 0.363 nan 8.270 nan 0.000 0.442 126 K N -0.090 120.152 120.400 -0.262 0.000 2.160 126 K HA -0.201 4.121 4.320 0.004 0.000 0.206 126 K C 1.164 177.688 176.600 -0.126 0.000 1.047 126 K CA 1.736 57.914 56.287 -0.182 0.000 0.930 126 K CB -0.399 31.979 32.500 -0.203 0.000 0.720 126 K HN 0.233 nan 8.250 nan 0.000 0.450 127 Y N 2.356 122.453 120.300 -0.339 0.000 2.632 127 Y HA -0.021 4.531 4.550 0.004 0.000 0.301 127 Y C 1.974 177.727 175.900 -0.245 0.000 1.172 127 Y CA 0.986 58.758 58.100 -0.546 0.000 1.328 127 Y CB -0.410 37.443 38.460 -1.012 0.000 1.016 127 Y HN 0.343 nan 8.280 nan 0.000 0.529 128 T N -3.056 111.523 114.554 0.041 0.000 3.105 128 T HA 0.527 4.879 4.350 0.004 0.000 0.253 128 T C 0.874 175.842 174.700 0.447 0.000 1.047 128 T CA -0.028 62.245 62.100 0.288 0.000 0.944 128 T CB -0.451 68.553 68.868 0.228 0.000 1.016 128 T HN 0.182 nan 8.240 nan 0.000 0.544 129 A N 1.954 124.942 122.820 0.281 0.000 2.565 129 A HA 0.501 4.823 4.320 0.004 0.000 0.237 129 A C -0.033 177.731 177.584 0.301 0.000 1.053 129 A CA -0.210 51.956 52.037 0.216 0.000 0.755 129 A CB -0.680 18.411 19.000 0.152 0.000 0.980 129 A HN 0.833 nan 8.150 nan 0.000 0.506 130 F N -0.530 119.483 119.950 0.106 0.000 2.645 130 F HA 0.810 5.339 4.527 0.004 0.000 0.310 130 F C -0.425 175.390 175.800 0.026 0.000 1.102 130 F CA -0.796 57.231 58.000 0.046 0.000 0.952 130 F CB 1.386 40.407 39.000 0.036 0.000 1.326 130 F HN 0.344 nan 8.300 nan 0.000 0.456 131 T N 2.836 117.503 114.554 0.189 0.000 2.848 131 T HA 0.579 4.931 4.350 0.004 0.000 0.285 131 T C -0.555 174.197 174.700 0.086 0.000 0.995 131 T CA -0.432 61.692 62.100 0.040 0.000 0.970 131 T CB 1.541 70.392 68.868 -0.028 0.000 0.976 131 T HN 0.593 nan 8.240 nan 0.000 0.441 132 I N 5.706 126.309 120.570 0.054 0.000 2.297 132 I HA 0.279 4.451 4.170 0.004 0.000 0.291 132 I C -1.849 174.254 176.117 -0.024 0.000 1.033 132 I CA -2.331 58.996 61.300 0.045 0.000 1.253 132 I CB 1.167 39.218 38.000 0.084 0.000 1.396 132 I HN 0.321 nan 8.210 nan 0.000 0.476 133 P HA 0.061 nan 4.420 nan 0.000 0.272 133 P C -0.607 176.666 177.300 -0.044 0.000 1.240 133 P CA -0.297 62.775 63.100 -0.047 0.000 0.791 133 P CB 0.999 32.668 31.700 -0.050 0.000 0.978 134 S N 0.770 116.444 115.700 -0.042 0.000 2.473 134 S HA 0.453 4.925 4.470 0.004 0.000 0.307 134 S C 0.199 174.779 174.600 -0.034 0.000 1.094 134 S CA -0.964 57.212 58.200 -0.040 0.000 1.070 134 S CB 0.199 63.374 63.200 -0.041 0.000 1.019 134 S HN 0.280 nan 8.310 nan 0.000 0.480 135 I N 3.336 123.886 120.570 -0.033 0.000 2.826 135 I HA -0.015 4.157 4.170 0.004 0.000 0.295 135 I C 1.284 177.387 176.117 -0.023 0.000 1.213 135 I CA 0.498 61.781 61.300 -0.028 0.000 1.436 135 I CB -0.258 37.725 38.000 -0.028 0.000 1.348 135 I HN 1.019 nan 8.210 nan 0.000 0.570 136 N N 5.094 123.782 118.700 -0.019 0.000 2.713 136 N HA -0.282 4.461 4.740 0.004 0.000 0.251 136 N C 0.181 175.680 175.510 -0.018 0.000 1.117 136 N CA 1.237 54.277 53.050 -0.016 0.000 0.770 136 N CB -0.967 37.511 38.487 -0.014 0.000 1.137 136 N HN 0.817 nan 8.380 nan 0.000 0.566 137 N N -1.114 117.573 118.700 -0.021 0.000 2.708 137 N HA -0.229 4.514 4.740 0.004 0.000 0.249 137 N C 0.168 175.664 175.510 -0.024 0.000 1.097 137 N CA 1.361 54.398 53.050 -0.023 0.000 0.710 137 N CB -1.121 37.355 38.487 -0.019 0.000 1.032 137 N HN 0.725 nan 8.380 nan 0.000 0.551 138 E N -0.697 119.489 120.200 -0.024 0.000 2.347 138 E HA 0.020 4.372 4.350 0.004 0.000 0.196 138 E C 0.158 176.741 176.600 -0.029 0.000 1.008 138 E CA 0.847 57.233 56.400 -0.024 0.000 0.852 138 E CB 0.287 29.974 29.700 -0.022 0.000 0.783 138 E HN 0.253 nan 8.360 nan 0.000 0.505 139 T N 0.770 115.304 114.554 -0.034 0.000 2.900 139 T HA 0.267 4.619 4.350 0.004 0.000 0.303 139 T C -2.709 171.962 174.700 -0.047 0.000 1.142 139 T CA -1.402 60.674 62.100 -0.040 0.000 1.007 139 T CB 2.037 70.879 68.868 -0.042 0.000 1.156 139 T HN -0.132 nan 8.240 nan 0.000 0.490 140 P HA 0.278 nan 4.420 nan 0.000 0.272 140 P C 0.362 177.616 177.300 -0.076 0.000 1.223 140 P CA -0.185 62.877 63.100 -0.063 0.000 0.784 140 P CB 0.314 31.972 31.700 -0.069 0.000 0.923 141 G N 1.498 110.251 108.800 -0.079 0.000 2.699 141 G HA2 0.311 4.274 3.960 0.004 0.000 0.246 141 G HA3 0.311 4.274 3.960 0.004 0.000 0.246 141 G C -0.341 174.476 174.900 -0.138 0.000 1.219 141 G CA -0.491 44.555 45.100 -0.090 0.000 0.866 141 G HN 0.376 nan 8.290 nan 0.000 0.572 142 I N 0.851 121.323 120.570 -0.164 0.000 2.304 142 I HA 0.298 4.471 4.170 0.004 0.000 0.291 142 I C 0.544 176.398 176.117 -0.439 0.000 1.018 142 I CA -0.253 60.865 61.300 -0.304 0.000 1.260 142 I CB 1.239 39.069 38.000 -0.283 0.000 1.390 142 I HN 0.215 nan 8.210 nan 0.000 0.475 143 R N 5.961 126.158 120.500 -0.505 0.000 2.368 143 R HA 0.611 4.953 4.340 0.004 0.000 0.302 143 R C -1.238 174.626 176.300 -0.728 0.000 1.002 143 R CA -0.691 55.111 56.100 -0.496 0.000 0.929 143 R CB 1.428 31.551 30.300 -0.295 0.000 1.073 143 R HN 0.430 nan 8.270 nan 0.000 0.464 144 Y N -0.216 119.719 120.300 -0.608 0.000 2.677 144 Y HA 0.281 4.833 4.550 0.004 0.000 0.334 144 Y C 0.021 175.599 175.900 -0.536 0.000 1.154 144 Y CA -0.927 56.791 58.100 -0.636 0.000 1.070 144 Y CB 1.960 39.852 38.460 -0.947 0.000 1.294 144 Y HN 0.493 nan 8.280 nan 0.000 0.475 145 Q N -0.684 119.080 119.800 -0.060 0.000 2.511 145 Q HA 0.556 4.899 4.340 0.004 0.000 0.289 145 Q C -2.183 173.915 176.000 0.164 0.000 1.021 145 Q CA -1.136 54.737 55.803 0.115 0.000 0.785 145 Q CB 2.287 31.069 28.738 0.073 0.000 1.472 145 Q HN 0.597 nan 8.270 nan 0.000 0.411 146 Y N 0.784 121.183 120.300 0.165 0.000 2.335 146 Y HA 0.319 4.871 4.550 0.004 0.000 0.323 146 Y C 0.891 176.835 175.900 0.074 0.000 1.224 146 Y CA -0.072 58.112 58.100 0.140 0.000 1.241 146 Y CB 1.230 39.761 38.460 0.119 0.000 1.235 146 Y HN 0.715 nan 8.280 nan 0.000 0.492 147 N N 0.177 119.016 118.700 0.232 0.000 2.407 147 N HA 0.065 4.807 4.740 0.004 0.000 0.182 147 N C -0.325 175.290 175.510 0.174 0.000 1.079 147 N CA 0.552 53.696 53.050 0.156 0.000 0.882 147 N CB 0.771 39.325 38.487 0.113 0.000 1.106 147 N HN 0.375 nan 8.380 nan 0.000 0.461 148 V N -1.250 118.811 119.914 0.245 0.000 3.166 148 V HA 0.516 4.638 4.120 0.004 0.000 0.317 148 V C 0.393 176.567 176.094 0.132 0.000 1.136 148 V CA -1.163 61.259 62.300 0.202 0.000 1.035 148 V CB 1.222 33.191 31.823 0.243 0.000 1.110 148 V HN -0.109 nan 8.190 nan 0.000 0.450 149 L N 2.111 123.361 121.223 0.044 0.000 2.601 149 L HA 0.252 4.594 4.340 0.004 0.000 0.277 149 L C -2.220 174.461 176.870 -0.315 0.000 1.219 149 L CA -0.757 54.032 54.840 -0.086 0.000 0.915 149 L CB -0.035 41.999 42.059 -0.043 0.000 1.160 149 L HN 0.518 nan 8.230 nan 0.000 0.494 150 P HA 0.215 nan 4.420 nan 0.000 0.286 150 P C -1.361 175.649 177.300 -0.483 0.000 1.261 150 P CA -0.769 61.824 63.100 -0.845 0.000 0.821 150 P CB 0.820 31.760 31.700 -1.267 0.000 1.013 151 Q N 1.143 120.776 119.800 -0.279 0.000 2.304 151 Q HA 0.455 4.797 4.340 0.004 0.000 0.260 151 Q C 0.992 177.038 176.000 0.077 0.000 0.965 151 Q CA 0.199 55.964 55.803 -0.063 0.000 0.898 151 Q CB 0.148 28.937 28.738 0.085 0.000 1.196 151 Q HN 0.847 nan 8.270 nan 0.000 0.402 152 G N 1.722 110.569 108.800 0.080 0.000 2.195 152 G HA2 -0.237 3.726 3.960 0.004 0.000 0.224 152 G HA3 -0.237 3.726 3.960 0.004 0.000 0.224 152 G C -0.724 174.327 174.900 0.252 0.000 0.990 152 G CA -0.365 44.880 45.100 0.242 0.000 0.639 152 G HN 0.644 nan 8.290 nan 0.000 0.514 153 W N 2.089 123.227 121.300 -0.271 0.000 2.376 153 W HA 0.680 5.342 4.660 0.004 0.000 0.322 153 W C 1.224 177.571 176.519 -0.286 0.000 1.160 153 W CA -0.725 56.362 57.345 -0.429 0.000 1.218 153 W CB 1.163 30.144 29.460 -0.799 0.000 1.205 153 W HN 0.048 nan 8.180 nan 0.000 0.559 154 K N 2.689 122.721 120.400 -0.613 0.000 2.032 154 K HA -0.145 4.177 4.320 0.004 0.000 0.209 154 K C 1.901 177.940 176.600 -0.935 0.000 1.048 154 K CA 2.098 58.027 56.287 -0.597 0.000 0.927 154 K CB -0.670 31.629 32.500 -0.334 0.000 0.712 154 K HN 0.780 nan 8.250 nan 0.000 0.441 155 G N -0.101 107.532 108.800 -1.946 0.000 2.448 155 G HA2 -0.196 3.766 3.960 0.004 0.000 0.219 155 G HA3 -0.196 3.766 3.960 0.004 0.000 0.219 155 G C 1.401 175.539 174.900 -1.270 0.000 1.127 155 G CA 0.860 44.780 45.100 -1.966 0.000 0.766 155 G HN 0.307 nan 8.290 nan 0.000 0.552 156 S N 1.550 116.677 115.700 -0.956 0.000 2.343 156 S HA -0.081 4.391 4.470 0.004 0.000 0.219 156 S C 0.382 174.644 174.600 -0.564 0.000 1.033 156 S CA 1.591 59.344 58.200 -0.744 0.000 1.014 156 S CB -0.838 61.614 63.200 -1.247 0.000 0.915 156 S HN 0.412 nan 8.310 nan 0.000 0.435 157 P HA -0.058 nan 4.420 nan 0.000 0.218 157 P C 1.216 178.442 177.300 -0.123 0.000 1.148 157 P CA 1.481 64.553 63.100 -0.047 0.000 0.822 157 P CB -0.071 31.555 31.700 -0.123 0.000 0.784 158 A N 0.141 122.723 122.820 -0.397 0.000 1.832 158 A HA -0.152 4.170 4.320 0.004 0.000 0.214 158 A C 2.251 179.590 177.584 -0.409 0.000 1.200 158 A CA 1.553 53.270 52.037 -0.535 0.000 0.610 158 A CB -1.595 16.695 19.000 -1.183 0.000 0.842 158 A HN 0.048 nan 8.150 nan 0.000 0.444 159 I N -1.617 118.699 120.570 -0.422 0.000 2.163 159 I HA -0.182 3.991 4.170 0.004 0.000 0.243 159 I C 1.289 177.389 176.117 -0.028 0.000 1.085 159 I CA 1.023 62.199 61.300 -0.207 0.000 1.347 159 I CB -0.404 37.520 38.000 -0.126 0.000 1.044 159 I HN 0.373 nan 8.210 nan 0.000 0.408 160 F N 0.890 120.797 119.950 -0.072 0.000 2.640 160 F HA 0.189 4.719 4.527 0.004 0.000 0.354 160 F C 1.423 177.194 175.800 -0.048 0.000 1.213 160 F CA -0.104 57.896 58.000 -0.000 0.000 1.314 160 F CB -0.210 38.880 39.000 0.150 0.000 1.679 160 F HN 0.033 nan 8.300 nan 0.000 0.622 161 Q N 0.451 120.176 119.800 -0.126 0.000 2.580 161 Q HA 0.018 4.360 4.340 0.004 0.000 0.239 161 Q C 2.176 178.050 176.000 -0.210 0.000 0.873 161 Q CA 1.455 57.181 55.803 -0.127 0.000 0.951 161 Q CB -0.006 28.670 28.738 -0.103 0.000 1.172 161 Q HN 0.408 nan 8.270 nan 0.000 0.616 162 S N -0.398 115.173 115.700 -0.215 0.000 2.382 162 S HA -0.123 4.350 4.470 0.004 0.000 0.228 162 S C 1.951 176.373 174.600 -0.297 0.000 1.027 162 S CA 1.489 59.571 58.200 -0.197 0.000 0.991 162 S CB -0.605 62.505 63.200 -0.150 0.000 0.823 162 S HN 0.317 nan 8.310 nan 0.000 0.469 163 S N 1.464 116.863 115.700 -0.502 0.000 2.402 163 S HA 0.083 4.555 4.470 0.004 0.000 0.229 163 S C 1.750 175.885 174.600 -0.774 0.000 1.021 163 S CA 1.291 59.049 58.200 -0.737 0.000 0.974 163 S CB -0.417 62.035 63.200 -1.247 0.000 0.800 163 S HN 0.486 nan 8.310 nan 0.000 0.484 164 M N 2.153 121.354 119.600 -0.666 0.000 2.334 164 M HA 0.044 4.527 4.480 0.004 0.000 0.266 164 M C 1.839 178.007 176.300 -0.220 0.000 1.082 164 M CA 1.360 56.476 55.300 -0.306 0.000 1.141 164 M CB -1.244 31.331 32.600 -0.042 0.000 1.380 164 M HN 0.174 nan 8.290 nan 0.000 0.440 165 T N 0.533 114.971 114.554 -0.194 0.000 2.701 165 T HA -0.128 4.225 4.350 0.004 0.000 0.263 165 T C 1.768 176.384 174.700 -0.139 0.000 1.040 165 T CA 1.629 63.652 62.100 -0.129 0.000 1.147 165 T CB -0.248 68.561 68.868 -0.097 0.000 0.865 165 T HN 0.395 nan 8.240 nan 0.000 0.426 166 K N 1.211 121.512 120.400 -0.166 0.000 2.059 166 K HA -0.135 4.187 4.320 0.004 0.000 0.212 166 K C 2.322 178.829 176.600 -0.155 0.000 1.050 166 K CA 1.855 58.062 56.287 -0.133 0.000 0.927 166 K CB -0.643 31.773 32.500 -0.139 0.000 0.714 166 K HN 0.540 nan 8.250 nan 0.000 0.447 167 I N -1.328 119.052 120.570 -0.316 0.000 2.830 167 I HA -0.135 4.037 4.170 0.004 0.000 0.263 167 I C 1.810 177.747 176.117 -0.301 0.000 1.230 167 I CA 1.097 62.152 61.300 -0.409 0.000 1.480 167 I CB -0.329 37.166 38.000 -0.842 0.000 1.095 167 I HN 0.043 nan 8.210 nan 0.000 0.455 168 L N 0.338 121.426 121.223 -0.224 0.000 2.298 168 L HA 0.064 4.406 4.340 0.004 0.000 0.209 168 L C 2.621 179.452 176.870 -0.066 0.000 1.084 168 L CA 0.286 55.025 54.840 -0.167 0.000 0.816 168 L CB -0.392 41.596 42.059 -0.117 0.000 0.967 168 L HN 0.099 nan 8.230 nan 0.000 0.460 169 E N 0.711 120.882 120.200 -0.047 0.000 2.068 169 E HA -0.242 4.110 4.350 0.004 0.000 0.207 169 E C -0.301 176.314 176.600 0.024 0.000 1.032 169 E CA 1.933 58.330 56.400 -0.005 0.000 0.839 169 E CB -1.608 28.091 29.700 -0.000 0.000 0.758 169 E HN 0.337 nan 8.360 nan 0.000 0.457 170 P HA -0.175 nan 4.420 nan 0.000 0.213 170 P C 1.592 178.936 177.300 0.074 0.000 1.176 170 P CA 1.218 64.387 63.100 0.115 0.000 0.919 170 P CB -0.347 31.535 31.700 0.303 0.000 0.791 171 F N 0.091 119.978 119.950 -0.106 0.000 2.120 171 F HA -0.242 4.287 4.527 0.004 0.000 0.300 171 F C 2.306 178.067 175.800 -0.065 0.000 1.095 171 F CA 1.623 59.562 58.000 -0.102 0.000 1.249 171 F CB -0.307 38.560 39.000 -0.220 0.000 0.995 171 F HN -0.254 nan 8.300 nan 0.000 0.480 172 R N 0.296 120.856 120.500 0.100 0.000 2.070 172 R HA -0.143 4.200 4.340 0.004 0.000 0.227 172 R C 2.267 178.539 176.300 -0.046 0.000 1.147 172 R CA 1.848 57.973 56.100 0.041 0.000 0.924 172 R CB -0.508 29.822 30.300 0.050 0.000 0.827 172 R HN 0.182 nan 8.270 nan 0.000 0.431 173 K N 0.667 121.051 120.400 -0.027 0.000 2.160 173 K HA -0.249 4.073 4.320 0.004 0.000 0.206 173 K C 2.241 178.800 176.600 -0.069 0.000 1.047 173 K CA 1.645 57.911 56.287 -0.035 0.000 0.930 173 K CB -0.088 32.405 32.500 -0.012 0.000 0.720 173 K HN 0.313 nan 8.250 nan 0.000 0.450 174 Q N 0.407 120.141 119.800 -0.109 0.000 2.050 174 Q HA -0.105 4.238 4.340 0.004 0.000 0.202 174 Q C -0.071 175.808 176.000 -0.202 0.000 0.980 174 Q CA 1.105 56.816 55.803 -0.153 0.000 0.840 174 Q CB -0.003 28.612 28.738 -0.204 0.000 0.898 174 Q HN 0.298 nan 8.270 nan 0.000 0.424 175 N N 0.600 119.126 118.700 -0.290 0.000 2.800 175 N HA 0.158 4.900 4.740 0.004 0.000 0.240 175 N C -2.394 173.039 175.510 -0.129 0.000 1.096 175 N CA -1.207 51.696 53.050 -0.246 0.000 0.877 175 N CB 1.505 39.753 38.487 -0.399 0.000 1.138 175 N HN -0.037 nan 8.380 nan 0.000 0.509 176 P HA -0.005 nan 4.420 nan 0.000 0.245 176 P C 0.313 177.597 177.300 -0.027 0.000 1.212 176 P CA 0.640 63.715 63.100 -0.042 0.000 0.774 176 P CB 0.453 32.132 31.700 -0.036 0.000 0.999 177 D N -0.953 119.429 120.400 -0.031 0.000 2.289 177 D HA 0.029 4.672 4.640 0.004 0.000 0.207 177 D C 0.497 176.802 176.300 0.009 0.000 0.966 177 D CA 0.361 54.353 54.000 -0.013 0.000 0.868 177 D CB 0.002 40.794 40.800 -0.014 0.000 0.943 177 D HN 0.058 nan 8.370 nan 0.000 0.514 178 I N 1.213 121.795 120.570 0.020 0.000 2.365 178 I HA 0.183 4.355 4.170 0.004 0.000 0.291 178 I C -0.396 175.766 176.117 0.075 0.000 1.004 178 I CA -0.789 60.554 61.300 0.071 0.000 1.311 178 I CB 1.879 39.961 38.000 0.136 0.000 1.401 178 I HN -0.256 nan 8.210 nan 0.000 0.491 179 V N 7.639 127.597 119.914 0.072 0.000 2.472 179 V HA 0.464 4.587 4.120 0.004 0.000 0.290 179 V C 0.032 176.187 176.094 0.101 0.000 1.037 179 V CA -0.489 61.848 62.300 0.061 0.000 0.908 179 V CB 1.934 33.766 31.823 0.015 0.000 0.985 179 V HN 0.464 nan 8.190 nan 0.000 0.454 180 I N 4.619 125.256 120.570 0.111 0.000 2.447 180 I HA 0.434 4.606 4.170 0.004 0.000 0.287 180 I C -1.374 174.864 176.117 0.201 0.000 1.023 180 I CA -0.584 60.795 61.300 0.132 0.000 1.083 180 I CB 1.832 39.878 38.000 0.077 0.000 1.245 180 I HN 0.652 nan 8.210 nan 0.000 0.434 181 Y N 6.213 126.580 120.300 0.113 0.000 2.409 181 Y HA 0.422 4.974 4.550 0.004 0.000 0.343 181 Y C -0.614 175.445 175.900 0.265 0.000 0.973 181 Y CA -0.596 57.590 58.100 0.143 0.000 1.064 181 Y CB 1.769 40.288 38.460 0.099 0.000 1.207 181 Y HN 0.511 nan 8.280 nan 0.000 0.452 182 Q N 5.691 125.207 119.800 -0.473 0.000 2.307 182 Q HA 0.280 4.622 4.340 0.004 0.000 0.262 182 Q C -2.247 173.462 176.000 -0.486 0.000 0.961 182 Q CA -0.852 54.757 55.803 -0.323 0.000 0.882 182 Q CB 1.516 30.175 28.738 -0.131 0.000 1.264 182 Q HN 0.825 nan 8.270 nan 0.000 0.446 183 Y N 6.320 126.509 120.300 -0.184 0.000 2.346 183 Y HA 0.234 4.787 4.550 0.004 0.000 0.332 183 Y C 0.267 176.253 175.900 0.143 0.000 0.985 183 Y CA -0.565 57.518 58.100 -0.028 0.000 1.112 183 Y CB 0.884 39.418 38.460 0.124 0.000 1.170 183 Y HN 0.897 nan 8.280 nan 0.000 0.447 184 M N 1.747 121.028 119.600 -0.533 0.000 7.319 184 M HA -0.413 4.069 4.480 0.004 0.000 0.297 184 M C 0.415 176.743 176.300 0.047 0.000 0.480 184 M CA 2.347 57.510 55.300 -0.229 0.000 1.311 184 M CB -1.503 31.075 32.600 -0.036 0.000 0.421 184 M HN 0.769 nan 8.290 nan 0.000 0.598 185 D N 0.623 121.122 120.400 0.165 0.000 2.350 185 D HA 0.170 4.813 4.640 0.004 0.000 0.213 185 D C -0.015 176.336 176.300 0.085 0.000 1.031 185 D CA 0.388 54.492 54.000 0.174 0.000 0.861 185 D CB 0.061 40.965 40.800 0.173 0.000 0.926 185 D HN 0.367 nan 8.370 nan 0.000 0.520 186 D N 0.407 120.892 120.400 0.141 0.000 2.294 186 D HA 0.360 5.003 4.640 0.004 0.000 0.250 186 D C -0.337 175.921 176.300 -0.069 0.000 1.058 186 D CA -0.436 53.573 54.000 0.016 0.000 0.950 186 D CB 2.165 43.001 40.800 0.060 0.000 1.158 186 D HN -0.125 nan 8.370 nan 0.000 0.453 187 L N 1.881 122.962 121.223 -0.236 0.000 2.404 187 L HA 0.273 4.615 4.340 0.004 0.000 0.272 187 L C -1.595 175.123 176.870 -0.253 0.000 0.980 187 L CA -0.593 54.156 54.840 -0.151 0.000 0.836 187 L CB 1.145 43.128 42.059 -0.127 0.000 1.238 187 L HN 0.231 nan 8.230 nan 0.000 0.408 188 Y N 4.129 124.466 120.300 0.061 0.000 2.353 188 Y HA 0.553 5.106 4.550 0.004 0.000 0.340 188 Y C -0.049 175.905 175.900 0.089 0.000 0.972 188 Y CA -0.898 57.266 58.100 0.106 0.000 1.157 188 Y CB 1.410 39.977 38.460 0.178 0.000 1.157 188 Y HN 0.197 nan 8.280 nan 0.000 0.495 189 V N 3.261 123.269 119.914 0.158 0.000 2.370 189 V HA 0.749 4.872 4.120 0.004 0.000 0.279 189 V C 0.389 176.597 176.094 0.190 0.000 1.029 189 V CA -0.731 61.643 62.300 0.124 0.000 0.870 189 V CB 1.191 33.024 31.823 0.017 0.000 0.984 189 V HN 0.921 nan 8.190 nan 0.000 0.451 190 G N 2.938 111.840 108.800 0.170 0.000 2.609 190 G HA2 0.704 4.667 3.960 0.004 0.000 0.308 190 G HA3 0.704 4.667 3.960 0.004 0.000 0.308 190 G C -0.408 174.578 174.900 0.143 0.000 1.369 190 G CA 0.037 45.226 45.100 0.148 0.000 0.958 190 G HN 0.931 nan 8.290 nan 0.000 0.499 191 S N 0.406 116.213 115.700 0.179 0.000 2.903 191 S HA 0.640 5.112 4.470 0.004 0.000 0.314 191 S C -0.460 174.180 174.600 0.066 0.000 1.177 191 S CA -0.553 57.734 58.200 0.146 0.000 0.859 191 S CB 2.002 65.347 63.200 0.243 0.000 1.265 191 S HN 0.275 nan 8.310 nan 0.000 0.584 192 D N 0.124 120.563 120.400 0.066 0.000 2.500 192 D HA 0.364 5.006 4.640 0.004 0.000 0.217 192 D C 0.126 176.450 176.300 0.040 0.000 1.159 192 D CA -0.250 53.764 54.000 0.023 0.000 0.828 192 D CB 0.001 40.806 40.800 0.008 0.000 1.039 192 D HN 0.420 nan 8.370 nan 0.000 0.512 193 L N 1.448 122.723 121.223 0.087 0.000 2.472 193 L HA 0.159 4.501 4.340 0.004 0.000 0.273 193 L C 1.041 177.956 176.870 0.075 0.000 1.254 193 L CA -0.379 54.513 54.840 0.086 0.000 0.823 193 L CB -0.030 42.101 42.059 0.121 0.000 1.096 193 L HN 0.073 nan 8.230 nan 0.000 0.521 194 E N 0.773 121.013 120.200 0.066 0.000 2.408 194 E HA 0.058 4.411 4.350 0.004 0.000 0.259 194 E C 1.030 177.680 176.600 0.085 0.000 1.110 194 E CA -0.230 56.204 56.400 0.057 0.000 0.929 194 E CB 0.486 30.213 29.700 0.046 0.000 0.971 194 E HN 0.551 nan 8.360 nan 0.000 0.438 195 I N -0.473 120.141 120.570 0.072 0.000 2.181 195 I HA -0.245 3.927 4.170 0.004 0.000 0.247 195 I C 1.738 177.928 176.117 0.122 0.000 1.081 195 I CA 2.078 63.434 61.300 0.094 0.000 1.340 195 I CB -0.910 37.138 38.000 0.081 0.000 1.036 195 I HN 0.614 nan 8.210 nan 0.000 0.417 196 G N 0.309 109.164 108.800 0.092 0.000 2.395 196 G HA2 -0.140 3.822 3.960 0.004 0.000 0.214 196 G HA3 -0.140 3.822 3.960 0.004 0.000 0.214 196 G C 1.576 176.529 174.900 0.088 0.000 1.177 196 G CA 0.553 45.702 45.100 0.081 0.000 0.794 196 G HN 0.553 nan 8.290 nan 0.000 0.532 197 Q N -0.750 119.103 119.800 0.088 0.000 2.291 197 Q HA -0.080 4.262 4.340 0.004 0.000 0.206 197 Q C 2.094 178.156 176.000 0.103 0.000 0.976 197 Q CA 1.248 57.099 55.803 0.080 0.000 0.875 197 Q CB -0.130 28.649 28.738 0.068 0.000 0.927 197 Q HN 0.748 nan 8.270 nan 0.000 0.450 198 H N 0.700 119.795 119.070 0.043 0.000 2.294 198 H HA 0.068 4.626 4.556 0.004 0.000 0.306 198 H C 1.809 177.168 175.328 0.051 0.000 1.065 198 H CA 1.340 57.416 56.048 0.047 0.000 1.343 198 H CB 0.288 30.070 29.762 0.034 0.000 1.396 198 H HN -0.018 nan 8.280 nan 0.000 0.506 199 R N -0.544 120.021 120.500 0.107 0.000 2.159 199 R HA -0.102 4.240 4.340 0.004 0.000 0.237 199 R C 2.042 178.343 176.300 0.001 0.000 1.131 199 R CA 1.689 57.815 56.100 0.043 0.000 0.982 199 R CB -0.218 30.134 30.300 0.086 0.000 0.868 199 R HN 0.389 nan 8.270 nan 0.000 0.453 200 T N 0.685 115.252 114.554 0.021 0.000 2.812 200 T HA -0.075 4.277 4.350 0.004 0.000 0.264 200 T C 1.627 176.349 174.700 0.037 0.000 1.042 200 T CA 1.025 63.143 62.100 0.030 0.000 1.140 200 T CB -0.027 68.865 68.868 0.041 0.000 0.870 200 T HN 0.025 nan 8.240 nan 0.000 0.445 201 K N 0.893 121.310 120.400 0.028 0.000 2.147 201 K HA 0.063 4.386 4.320 0.004 0.000 0.205 201 K C 1.992 178.649 176.600 0.095 0.000 1.049 201 K CA 0.608 56.966 56.287 0.117 0.000 0.936 201 K CB -0.498 32.062 32.500 0.100 0.000 0.722 201 K HN 0.230 nan 8.250 nan 0.000 0.446 202 I N 1.050 121.572 120.570 -0.080 0.000 2.142 202 I HA -0.228 3.944 4.170 0.004 0.000 0.240 202 I C 2.070 178.128 176.117 -0.099 0.000 1.078 202 I CA 1.423 62.636 61.300 -0.145 0.000 1.343 202 I CB -0.920 36.991 38.000 -0.148 0.000 1.046 202 I HN 0.272 nan 8.210 nan 0.000 0.405 203 E N 0.664 120.844 120.200 -0.033 0.000 2.085 203 E HA -0.267 4.086 4.350 0.004 0.000 0.194 203 E C 2.049 178.665 176.600 0.026 0.000 0.994 203 E CA 1.111 57.508 56.400 -0.005 0.000 0.801 203 E CB -0.171 29.538 29.700 0.015 0.000 0.743 203 E HN 0.508 nan 8.360 nan 0.000 0.453 204 E N 0.203 120.454 120.200 0.084 0.000 2.171 204 E HA -0.219 4.134 4.350 0.004 0.000 0.197 204 E C 2.093 178.798 176.600 0.174 0.000 0.997 204 E CA 0.857 57.369 56.400 0.187 0.000 0.810 204 E CB 0.006 29.897 29.700 0.318 0.000 0.738 204 E HN 0.077 nan 8.360 nan 0.000 0.467 205 L N 0.583 121.748 121.223 -0.097 0.000 2.102 205 L HA 0.032 4.374 4.340 0.004 0.000 0.202 205 L C 2.438 179.219 176.870 -0.148 0.000 1.076 205 L CA 1.561 56.140 54.840 -0.435 0.000 0.761 205 L CB -0.502 40.978 42.059 -0.965 0.000 0.921 205 L HN -0.062 nan 8.230 nan 0.000 0.444 206 R N -0.727 119.711 120.500 -0.104 0.000 2.091 206 R HA -0.177 4.165 4.340 0.004 0.000 0.238 206 R C 2.305 178.633 176.300 0.046 0.000 1.136 206 R CA 1.653 57.731 56.100 -0.036 0.000 0.959 206 R CB -0.246 30.034 30.300 -0.034 0.000 0.856 206 R HN 0.440 nan 8.270 nan 0.000 0.437 207 Q N -0.413 119.427 119.800 0.067 0.000 2.030 207 Q HA -0.238 4.104 4.340 0.004 0.000 0.204 207 Q C 2.091 178.190 176.000 0.165 0.000 0.986 207 Q CA 1.655 57.514 55.803 0.093 0.000 0.843 207 Q CB -0.744 28.044 28.738 0.083 0.000 0.904 207 Q HN 0.565 nan 8.270 nan 0.000 0.420 208 H N 0.591 119.725 119.070 0.108 0.000 2.426 208 H HA -0.073 4.485 4.556 0.004 0.000 0.298 208 H C 1.976 177.495 175.328 0.319 0.000 1.107 208 H CA 1.257 57.426 56.048 0.202 0.000 1.298 208 H CB 0.063 29.919 29.762 0.156 0.000 1.377 208 H HN 0.160 nan 8.280 nan 0.000 0.519 209 L N -0.593 120.837 121.223 0.344 0.000 2.202 209 L HA -0.070 4.272 4.340 0.004 0.000 0.205 209 L C 2.104 179.177 176.870 0.337 0.000 1.083 209 L CA -0.003 55.006 54.840 0.283 0.000 0.790 209 L CB -0.106 41.981 42.059 0.046 0.000 0.942 209 L HN 0.107 nan 8.230 nan 0.000 0.452 210 L N 1.217 122.559 121.223 0.200 0.000 2.721 210 L HA -0.106 4.236 4.340 0.004 0.000 0.241 210 L C 1.616 178.560 176.870 0.123 0.000 1.168 210 L CA 1.258 56.175 54.840 0.128 0.000 0.866 210 L CB -0.747 41.353 42.059 0.068 0.000 0.996 210 L HN 0.290 nan 8.230 nan 0.000 0.451 211 R N -3.242 117.379 120.500 0.202 0.000 2.748 211 R HA 0.326 4.668 4.340 0.004 0.000 0.395 211 R C -1.122 175.008 176.300 -0.283 0.000 1.128 211 R CA -0.512 55.558 56.100 -0.051 0.000 1.042 211 R CB -0.154 30.033 30.300 -0.188 0.000 1.392 211 R HN 0.053 nan 8.270 nan 0.000 0.582 234 L N 0.471 121.626 121.223 -0.113 0.000 2.416 234 L HA 0.528 4.870 4.340 0.004 0.000 0.262 234 L C -0.082 176.462 176.870 -0.543 0.000 1.093 234 L CA -0.707 54.114 54.840 -0.032 0.000 0.801 234 L CB 0.572 42.739 42.059 0.180 0.000 1.191 234 L HN 0.248 nan 8.230 nan 0.000 0.459 235 H N -0.293 118.738 119.070 -0.064 0.000 2.852 235 H HA 0.204 4.762 4.556 0.004 0.000 0.274 235 H C -2.216 172.647 175.328 -0.775 0.000 1.321 235 H CA -1.164 54.721 56.048 -0.272 0.000 1.582 235 H CB 0.913 30.616 29.762 -0.099 0.000 1.699 235 H HN 0.269 nan 8.280 nan 0.000 0.546 236 P HA -0.176 nan 4.420 nan 0.000 0.216 236 P C 1.512 178.414 177.300 -0.664 0.000 1.153 236 P CA 1.342 63.570 63.100 -1.454 0.000 0.848 236 P CB 0.388 31.490 31.700 -0.998 0.000 0.787 237 D N 0.944 121.128 120.400 -0.360 0.000 2.311 237 D HA -0.206 4.436 4.640 0.004 0.000 0.212 237 D C 1.490 177.740 176.300 -0.084 0.000 0.972 237 D CA 1.249 55.150 54.000 -0.166 0.000 0.887 237 D CB -0.389 40.346 40.800 -0.108 0.000 0.915 237 D HN 0.345 nan 8.370 nan 0.000 0.497 238 K N -0.769 119.578 120.400 -0.089 0.000 2.284 238 K HA -0.024 4.299 4.320 0.004 0.000 0.198 238 K C 0.486 177.209 176.600 0.205 0.000 1.048 238 K CA -0.358 55.960 56.287 0.052 0.000 0.987 238 K CB -0.333 32.213 32.500 0.078 0.000 0.800 238 K HN -0.112 nan 8.250 nan 0.000 0.486 239 W N 4.979 126.314 121.300 0.058 0.000 1.929 239 W HA 0.054 4.717 4.660 0.005 0.000 0.513 239 W C -0.285 176.265 176.519 0.052 0.000 0.800 239 W CA -0.274 57.110 57.345 0.065 0.000 2.023 239 W CB -1.653 27.843 29.460 0.060 0.000 1.670 239 W HN 0.066 nan 8.180 nan 0.000 0.257 240 T N -1.663 113.039 114.554 0.246 0.000 2.856 240 T HA 0.452 4.805 4.350 0.004 0.000 0.292 240 T C -0.008 174.775 174.700 0.139 0.000 0.980 240 T CA -0.896 61.299 62.100 0.159 0.000 1.091 240 T CB 1.981 70.917 68.868 0.113 0.000 0.936 240 T HN -0.054 nan 8.240 nan 0.000 0.503 241 V N 4.271 124.257 119.914 0.120 0.000 2.405 241 V HA 0.166 4.288 4.120 0.004 0.000 0.264 241 V C 0.560 176.707 176.094 0.088 0.000 1.048 241 V CA -0.560 61.800 62.300 0.101 0.000 0.966 241 V CB 0.287 32.175 31.823 0.109 0.000 1.015 241 V HN 0.817 nan 8.190 nan 0.000 0.477 242 Q N 6.719 126.562 119.800 0.072 0.000 2.293 242 Q HA 0.389 4.731 4.340 0.004 0.000 0.251 242 Q C -2.131 173.911 176.000 0.069 0.000 0.930 242 Q CA -1.519 54.321 55.803 0.062 0.000 0.893 242 Q CB 1.851 30.616 28.738 0.046 0.000 1.215 242 Q HN 0.515 nan 8.270 nan 0.000 0.425 243 P HA 0.291 nan 4.420 nan 0.000 0.278 243 P C -0.390 176.914 177.300 0.008 0.000 1.258 243 P CA -0.560 62.577 63.100 0.061 0.000 0.811 243 P CB 1.125 32.853 31.700 0.048 0.000 1.063 244 I N 1.079 121.641 120.570 -0.013 0.000 2.428 244 I HA 0.176 4.349 4.170 0.004 0.000 0.289 244 I C 0.315 176.354 176.117 -0.131 0.000 1.019 244 I CA -0.505 60.690 61.300 -0.175 0.000 1.351 244 I CB 1.071 38.865 38.000 -0.343 0.000 1.412 244 I HN 0.065 nan 8.210 nan 0.000 0.513 245 V N 7.298 127.121 119.914 -0.153 0.000 2.487 245 V HA 0.409 4.531 4.120 0.004 0.000 0.298 245 V C 0.208 176.252 176.094 -0.083 0.000 1.028 245 V CA -0.721 61.529 62.300 -0.083 0.000 0.860 245 V CB 2.071 33.862 31.823 -0.054 0.000 0.991 245 V HN 0.438 nan 8.190 nan 0.000 0.427 246 L N 6.945 128.155 121.223 -0.021 0.000 2.375 246 L HA 0.486 4.828 4.340 0.004 0.000 0.271 246 L C -1.772 175.149 176.870 0.084 0.000 1.107 246 L CA -1.599 53.266 54.840 0.041 0.000 0.806 246 L CB 1.150 43.261 42.059 0.086 0.000 1.146 246 L HN 0.448 nan 8.230 nan 0.000 0.447 247 P HA 0.125 nan 4.420 nan 0.000 0.272 247 P C -1.142 176.278 177.300 0.200 0.000 1.230 247 P CA -0.241 62.909 63.100 0.083 0.000 0.788 247 P CB 0.882 32.577 31.700 -0.008 0.000 0.949 248 E N 1.276 121.510 120.200 0.057 0.000 2.234 248 E HA 0.422 4.775 4.350 0.004 0.000 0.266 248 E C -0.633 175.901 176.600 -0.110 0.000 0.877 248 E CA -0.771 55.713 56.400 0.141 0.000 0.758 248 E CB 2.329 32.094 29.700 0.108 0.000 1.170 248 E HN 0.364 nan 8.360 nan 0.000 0.415 249 K N 1.620 121.912 120.400 -0.179 0.000 2.469 249 K HA 0.213 4.536 4.320 0.004 0.000 0.254 249 K C -0.196 176.315 176.600 -0.148 0.000 0.939 249 K CA -0.810 55.227 56.287 -0.416 0.000 0.812 249 K CB 1.972 33.816 32.500 -1.094 0.000 1.301 249 K HN 0.288 nan 8.250 nan 0.000 0.433 250 D N 0.841 121.170 120.400 -0.117 0.000 2.108 250 D HA -0.136 4.507 4.640 0.004 0.000 0.190 250 D C 0.530 176.846 176.300 0.027 0.000 0.995 250 D CA 1.689 55.676 54.000 -0.023 0.000 0.834 250 D CB 0.121 40.899 40.800 -0.038 0.000 0.967 250 D HN 0.548 nan 8.370 nan 0.000 0.446 251 S N -1.404 114.274 115.700 -0.037 0.000 2.526 251 S HA 0.537 5.010 4.470 0.004 0.000 0.293 251 S C -1.198 173.383 174.600 -0.031 0.000 1.092 251 S CA -1.017 57.217 58.200 0.057 0.000 0.980 251 S CB 1.430 64.653 63.200 0.040 0.000 1.048 251 S HN 0.114 nan 8.310 nan 0.000 0.483 252 W N 1.697 122.996 121.300 -0.001 0.000 2.512 252 W HA 0.618 5.281 4.660 0.004 0.000 0.335 252 W C 0.707 177.226 176.519 -0.000 0.000 1.088 252 W CA -0.369 56.976 57.345 -0.001 0.000 1.236 252 W CB 1.699 31.159 29.460 0.001 0.000 1.307 252 W HN 0.890 nan 8.180 nan 0.000 0.567 253 T N -2.209 112.463 114.554 0.197 0.000 2.948 253 T HA 0.361 4.713 4.350 0.004 0.000 0.285 253 T C 0.769 175.553 174.700 0.140 0.000 1.019 253 T CA -0.792 61.381 62.100 0.123 0.000 1.013 253 T CB 1.187 70.088 68.868 0.055 0.000 1.117 253 T HN 0.198 nan 8.240 nan 0.000 0.533 254 V N 1.642 121.610 119.914 0.091 0.000 2.278 254 V HA -0.255 3.867 4.120 0.004 0.000 0.251 254 V C 2.881 179.025 176.094 0.083 0.000 1.062 254 V CA 2.474 64.820 62.300 0.076 0.000 1.038 254 V CB -1.159 30.693 31.823 0.049 0.000 0.646 254 V HN 1.037 nan 8.190 nan 0.000 0.447 255 N N -0.168 118.574 118.700 0.071 0.000 2.069 255 N HA -0.237 4.505 4.740 0.004 0.000 0.191 255 N C 1.598 177.167 175.510 0.099 0.000 1.031 255 N CA 1.804 54.893 53.050 0.065 0.000 0.852 255 N CB -0.147 38.364 38.487 0.041 0.000 1.018 255 N HN 0.471 nan 8.380 nan 0.000 0.423 256 D N 1.035 121.512 120.400 0.128 0.000 2.116 256 D HA -0.156 4.487 4.640 0.004 0.000 0.193 256 D C 2.060 178.564 176.300 0.339 0.000 0.998 256 D CA 0.990 55.112 54.000 0.203 0.000 0.836 256 D CB -0.313 40.620 40.800 0.221 0.000 0.951 256 D HN 0.442 nan 8.370 nan 0.000 0.449 257 I N 0.633 121.383 120.570 0.300 0.000 2.252 257 I HA -0.247 3.925 4.170 0.004 0.000 0.245 257 I C 2.526 178.712 176.117 0.115 0.000 1.102 257 I CA 0.832 62.240 61.300 0.180 0.000 1.385 257 I CB -0.281 37.768 38.000 0.082 0.000 1.064 257 I HN 0.008 nan 8.210 nan 0.000 0.414 258 Q N 1.070 120.929 119.800 0.099 0.000 2.002 258 Q HA -0.254 4.089 4.340 0.004 0.000 0.204 258 Q C 2.270 178.319 176.000 0.082 0.000 0.988 258 Q CA 1.722 57.569 55.803 0.072 0.000 0.843 258 Q CB -0.183 28.590 28.738 0.059 0.000 0.908 258 Q HN 0.466 nan 8.270 nan 0.000 0.420 259 K N 0.281 120.738 120.400 0.094 0.000 2.097 259 K HA -0.173 4.149 4.320 0.004 0.000 0.206 259 K C 2.129 178.802 176.600 0.122 0.000 1.049 259 K CA 0.963 57.306 56.287 0.092 0.000 0.933 259 K CB -0.234 32.314 32.500 0.080 0.000 0.717 259 K HN 0.091 nan 8.250 nan 0.000 0.442 260 L N 0.976 122.294 121.223 0.159 0.000 2.027 260 L HA -0.143 4.200 4.340 0.004 0.000 0.206 260 L C 2.036 178.982 176.870 0.126 0.000 1.074 260 L CA 1.487 56.432 54.840 0.176 0.000 0.745 260 L CB -0.376 41.821 42.059 0.231 0.000 0.898 260 L HN -0.127 nan 8.230 nan 0.000 0.433 261 V N 0.314 120.278 119.914 0.084 0.000 2.407 261 V HA -0.197 3.925 4.120 0.004 0.000 0.248 261 V C 2.619 178.756 176.094 0.072 0.000 1.055 261 V CA 1.693 64.025 62.300 0.054 0.000 1.049 261 V CB -1.560 30.278 31.823 0.026 0.000 0.662 261 V HN 0.657 nan 8.190 nan 0.000 0.455 262 G N -0.142 108.709 108.800 0.084 0.000 2.418 262 G HA2 -0.245 3.717 3.960 0.004 0.000 0.217 262 G HA3 -0.245 3.717 3.960 0.004 0.000 0.217 262 G C 1.673 176.654 174.900 0.136 0.000 1.158 262 G CA 0.896 46.051 45.100 0.091 0.000 0.771 262 G HN 0.489 nan 8.290 nan 0.000 0.545 263 K N -0.141 120.363 120.400 0.174 0.000 2.031 263 K HA 0.159 4.481 4.320 0.004 0.000 0.205 263 K C 2.503 179.260 176.600 0.261 0.000 1.049 263 K CA 0.560 57.016 56.287 0.283 0.000 0.939 263 K CB -0.291 32.432 32.500 0.371 0.000 0.717 263 K HN 0.226 nan 8.250 nan 0.000 0.438 264 L N 1.302 122.648 121.223 0.204 0.000 2.042 264 L HA -0.240 4.102 4.340 0.004 0.000 0.210 264 L C 2.345 179.209 176.870 -0.010 0.000 1.076 264 L CA 1.214 56.119 54.840 0.109 0.000 0.749 264 L CB -0.595 41.516 42.059 0.088 0.000 0.893 264 L HN 0.273 nan 8.230 nan 0.000 0.432 265 N N -0.306 118.406 118.700 0.019 0.000 2.018 265 N HA -0.295 4.448 4.740 0.004 0.000 0.196 265 N C 1.666 177.128 175.510 -0.080 0.000 1.043 265 N CA 1.881 54.916 53.050 -0.025 0.000 0.856 265 N CB -0.437 38.061 38.487 0.018 0.000 1.042 265 N HN 0.350 nan 8.380 nan 0.000 0.423 266 W N 1.238 122.428 121.300 -0.183 0.000 2.317 266 W HA -0.134 4.529 4.660 0.005 0.000 0.318 266 W C 2.299 178.559 176.519 -0.431 0.000 1.227 266 W CA 2.692 59.889 57.345 -0.246 0.000 1.269 266 W CB -0.921 28.429 29.460 -0.185 0.000 1.155 266 W HN 0.193 nan 8.180 nan 0.000 0.484 267 A N -0.431 122.102 122.820 -0.478 0.000 2.139 267 A HA -0.243 4.079 4.320 0.004 0.000 0.221 267 A C 1.980 179.199 177.584 -0.609 0.000 1.159 267 A CA 2.005 53.494 52.037 -0.913 0.000 0.662 267 A CB -1.342 16.934 19.000 -1.206 0.000 0.796 267 A HN 0.337 nan 8.150 nan 0.000 0.463 268 S N -0.816 114.609 115.700 -0.458 0.000 2.500 268 S HA -0.172 4.300 4.470 0.004 0.000 0.239 268 S C 1.863 176.175 174.600 -0.481 0.000 0.989 268 S CA 1.398 59.392 58.200 -0.344 0.000 0.951 268 S CB -0.359 62.690 63.200 -0.252 0.000 0.759 268 S HN 0.752 nan 8.310 nan 0.000 0.523 269 Q N -0.274 119.051 119.800 -0.791 0.000 2.311 269 Q HA 0.169 4.511 4.340 0.004 0.000 0.203 269 Q C 1.750 177.160 176.000 -0.983 0.000 0.954 269 Q CA 0.931 56.103 55.803 -1.051 0.000 0.885 269 Q CB 0.066 27.761 28.738 -1.738 0.000 0.963 269 Q HN 0.586 nan 8.270 nan 0.000 0.471 270 I N -1.296 118.805 120.570 -0.782 0.000 2.556 270 I HA -0.058 4.114 4.170 0.004 0.000 0.251 270 I C -0.090 175.693 176.117 -0.557 0.000 1.105 270 I CA 0.459 61.407 61.300 -0.586 0.000 1.436 270 I CB 0.519 38.206 38.000 -0.522 0.000 1.139 270 I HN 0.036 nan 8.210 nan 0.000 0.438 271 Y N 0.939 121.075 120.300 -0.272 0.000 2.388 271 Y HA 0.307 4.859 4.550 0.004 0.000 0.328 271 Y C -1.955 173.823 175.900 -0.203 0.000 0.963 271 Y CA -2.323 55.663 58.100 -0.189 0.000 1.240 271 Y CB 0.566 38.950 38.460 -0.126 0.000 1.118 271 Y HN -0.084 nan 8.280 nan 0.000 0.484 272 P HA -0.058 nan 4.420 nan 0.000 0.226 272 P C 1.478 178.747 177.300 -0.052 0.000 1.153 272 P CA 1.089 64.136 63.100 -0.087 0.000 0.777 272 P CB 0.479 32.123 31.700 -0.093 0.000 0.794 273 G N -0.778 108.013 108.800 -0.015 0.000 2.744 273 G HA2 -0.008 3.954 3.960 0.004 0.000 0.211 273 G HA3 -0.008 3.954 3.960 0.004 0.000 0.211 273 G C 0.551 175.426 174.900 -0.041 0.000 1.143 273 G CA -0.146 44.938 45.100 -0.027 0.000 0.788 273 G HN 0.234 nan 8.290 nan 0.000 0.534 274 I N 1.454 121.998 120.570 -0.042 0.000 2.556 274 I HA 0.184 4.356 4.170 0.004 0.000 0.284 274 I C -0.218 175.866 176.117 -0.056 0.000 1.114 274 I CA 0.058 61.328 61.300 -0.051 0.000 1.418 274 I CB 1.012 38.984 38.000 -0.046 0.000 1.394 274 I HN -0.134 nan 8.210 nan 0.000 0.552 275 K N 5.886 126.256 120.400 -0.050 0.000 2.316 275 K HA 0.409 4.731 4.320 0.004 0.000 0.251 275 K C 0.011 176.583 176.600 -0.047 0.000 0.934 275 K CA -0.548 55.709 56.287 -0.050 0.000 0.802 275 K CB 2.574 35.046 32.500 -0.048 0.000 1.171 275 K HN 0.461 nan 8.250 nan 0.000 0.426 276 V N -0.742 119.145 119.914 -0.045 0.000 3.166 276 V HA 0.268 4.391 4.120 0.004 0.000 0.332 276 V C 1.487 177.555 176.094 -0.043 0.000 1.434 276 V CA -0.204 62.071 62.300 -0.042 0.000 1.121 276 V CB 0.220 32.025 31.823 -0.029 0.000 1.062 276 V HN 0.600 nan 8.190 nan 0.000 0.489 277 R N 0.437 120.911 120.500 -0.043 0.000 2.088 277 R HA -0.116 4.227 4.340 0.004 0.000 0.232 277 R C 2.319 178.593 176.300 -0.042 0.000 1.136 277 R CA 2.421 58.498 56.100 -0.039 0.000 0.926 277 R CB -0.273 30.005 30.300 -0.037 0.000 0.837 277 R HN 0.505 nan 8.270 nan 0.000 0.429 278 Q N 0.543 120.313 119.800 -0.049 0.000 2.181 278 Q HA -0.126 4.216 4.340 0.004 0.000 0.205 278 Q C 2.241 178.201 176.000 -0.067 0.000 0.980 278 Q CA 1.217 56.987 55.803 -0.055 0.000 0.862 278 Q CB -0.232 28.470 28.738 -0.061 0.000 0.905 278 Q HN 0.424 nan 8.270 nan 0.000 0.429 279 L N -0.780 120.397 121.223 -0.077 0.000 2.072 279 L HA -0.143 4.199 4.340 0.004 0.000 0.205 279 L C 2.443 179.279 176.870 -0.058 0.000 1.079 279 L CA 0.687 55.473 54.840 -0.091 0.000 0.752 279 L CB -0.361 41.637 42.059 -0.102 0.000 0.906 279 L HN 0.206 nan 8.230 nan 0.000 0.436 280 C N -0.062 119.213 119.300 -0.041 0.000 2.437 280 C HA -0.105 4.358 4.460 0.004 0.000 0.283 280 C C 2.679 177.655 174.990 -0.022 0.000 1.424 280 C CA 0.609 59.611 59.018 -0.025 0.000 1.782 280 C CB -0.789 26.938 27.740 -0.021 0.000 1.833 280 C HN 0.401 nan 8.230 nan 0.000 0.532 281 K N 0.610 120.993 120.400 -0.029 0.000 2.103 281 K HA 0.017 4.339 4.320 0.004 0.000 0.204 281 K C 1.643 178.231 176.600 -0.021 0.000 1.052 281 K CA 0.995 57.268 56.287 -0.024 0.000 0.945 281 K CB -0.191 32.293 32.500 -0.027 0.000 0.722 281 K HN 0.479 nan 8.250 nan 0.000 0.443 282 L N 0.704 121.911 121.223 -0.028 0.000 2.362 282 L HA -0.125 4.218 4.340 0.004 0.000 0.219 282 L C 1.391 178.257 176.870 -0.007 0.000 1.134 282 L CA 0.296 55.123 54.840 -0.021 0.000 0.807 282 L CB -0.214 41.823 42.059 -0.036 0.000 0.927 282 L HN 0.088 nan 8.230 nan 0.000 0.447 283 L N -0.223 120.996 121.223 -0.007 0.000 2.629 283 L HA 0.142 4.484 4.340 0.004 0.000 0.230 283 L C 1.016 177.888 176.870 0.003 0.000 1.151 283 L CA 0.546 55.387 54.840 0.003 0.000 0.924 283 L CB -0.700 41.361 42.059 0.004 0.000 1.137 283 L HN 0.066 nan 8.230 nan 0.000 0.457 284 R N -0.512 119.987 120.500 -0.001 0.000 2.490 284 R HA 0.517 4.860 4.340 0.004 0.000 0.280 284 R C 0.665 176.966 176.300 0.002 0.000 1.077 284 R CA 0.534 56.634 56.100 -0.001 0.000 1.065 284 R CB 0.597 30.895 30.300 -0.004 0.000 1.003 284 R HN 0.275 nan 8.270 nan 0.000 0.470 285 G N 0.358 109.160 108.800 0.003 0.000 2.549 285 G HA2 -0.223 3.740 3.960 0.004 0.000 0.404 285 G HA3 -0.223 3.740 3.960 0.004 0.000 0.404 285 G C -0.351 174.553 174.900 0.007 0.000 1.292 285 G CA -0.293 44.810 45.100 0.005 0.000 0.935 285 G HN 0.629 nan 8.290 nan 0.000 0.512 286 T N -1.575 112.983 114.554 0.008 0.000 3.532 286 T HA 0.612 4.965 4.350 0.004 0.000 0.241 286 T C 0.248 174.954 174.700 0.010 0.000 1.238 286 T CA -0.115 61.991 62.100 0.009 0.000 1.405 286 T CB 0.169 69.041 68.868 0.007 0.000 0.971 286 T HN 0.695 nan 8.240 nan 0.000 0.640 287 K N 1.301 121.708 120.400 0.013 0.000 2.138 287 K HA 0.663 4.985 4.320 0.004 0.000 0.251 287 K C 0.579 177.188 176.600 0.015 0.000 1.015 287 K CA -0.660 55.635 56.287 0.014 0.000 0.917 287 K CB 0.626 33.137 32.500 0.018 0.000 1.021 287 K HN 0.520 nan 8.250 nan 0.000 0.485 288 A N 1.747 124.577 122.820 0.015 0.000 2.440 288 A HA 0.028 4.350 4.320 0.004 0.000 0.251 288 A C 1.004 178.599 177.584 0.019 0.000 1.089 288 A CA -0.333 51.712 52.037 0.015 0.000 0.779 288 A CB 0.057 19.064 19.000 0.012 0.000 1.022 288 A HN 0.707 nan 8.150 nan 0.000 0.492 289 L N 2.663 123.897 121.223 0.018 0.000 2.270 289 L HA -0.185 4.157 4.340 0.004 0.000 0.217 289 L C 2.586 179.470 176.870 0.024 0.000 1.107 289 L CA 2.775 57.628 54.840 0.022 0.000 0.772 289 L CB -0.584 41.486 42.059 0.018 0.000 0.902 289 L HN 0.930 nan 8.230 nan 0.000 0.439 290 T N -4.833 109.732 114.554 0.018 0.000 3.060 290 T HA 0.040 4.392 4.350 0.004 0.000 0.249 290 T C 0.839 175.551 174.700 0.020 0.000 1.079 290 T CA -0.379 61.731 62.100 0.016 0.000 1.013 290 T CB -0.213 68.659 68.868 0.008 0.000 0.975 290 T HN 0.316 nan 8.240 nan 0.000 0.518 291 E N 1.777 121.992 120.200 0.024 0.000 2.376 291 E HA 0.234 4.586 4.350 0.004 0.000 0.266 291 E C -0.669 175.956 176.600 0.040 0.000 1.009 291 E CA -0.350 56.066 56.400 0.027 0.000 0.902 291 E CB 0.774 30.489 29.700 0.025 0.000 0.972 291 E HN 0.108 nan 8.360 nan 0.000 0.439 292 V N 6.032 125.970 119.914 0.040 0.000 2.555 292 V HA 0.077 4.200 4.120 0.004 0.000 0.286 292 V C 0.299 176.431 176.094 0.063 0.000 1.044 292 V CA -0.124 62.211 62.300 0.058 0.000 1.026 292 V CB 0.803 32.655 31.823 0.047 0.000 0.981 292 V HN 0.530 nan 8.190 nan 0.000 0.480 293 I N 7.176 127.800 120.570 0.090 0.000 2.382 293 I HA 0.393 4.565 4.170 0.004 0.000 0.286 293 I C -2.055 174.106 176.117 0.074 0.000 1.002 293 I CA -2.538 58.804 61.300 0.069 0.000 1.135 293 I CB 1.637 39.674 38.000 0.061 0.000 1.288 293 I HN 0.458 nan 8.210 nan 0.000 0.448 294 P HA 0.262 nan 4.420 nan 0.000 0.275 294 P C -0.695 176.612 177.300 0.011 0.000 1.227 294 P CA -0.364 62.761 63.100 0.042 0.000 0.781 294 P CB 1.340 33.057 31.700 0.028 0.000 0.906 295 L N 2.809 124.029 121.223 -0.006 0.000 2.305 295 L HA 0.233 4.576 4.340 0.004 0.000 0.281 295 L C 1.574 178.416 176.870 -0.047 0.000 1.085 295 L CA -0.499 54.304 54.840 -0.062 0.000 0.813 295 L CB 0.945 42.926 42.059 -0.130 0.000 1.157 295 L HN 0.488 nan 8.230 nan 0.000 0.436 296 T N -1.553 112.969 114.554 -0.053 0.000 2.766 296 T HA 0.062 4.414 4.350 0.004 0.000 0.295 296 T C 0.980 175.653 174.700 -0.046 0.000 1.024 296 T CA -0.681 61.395 62.100 -0.041 0.000 1.018 296 T CB 1.235 70.079 68.868 -0.040 0.000 1.002 296 T HN 0.519 nan 8.240 nan 0.000 0.532 297 E N 0.600 120.779 120.200 -0.034 0.000 2.204 297 E HA -0.092 4.260 4.350 0.004 0.000 0.194 297 E C 1.951 178.527 176.600 -0.041 0.000 0.989 297 E CA 0.958 57.338 56.400 -0.033 0.000 0.824 297 E CB -0.035 29.651 29.700 -0.023 0.000 0.756 297 E HN 0.716 nan 8.360 nan 0.000 0.477 298 E N 0.908 121.083 120.200 -0.042 0.000 2.072 298 E HA -0.065 4.288 4.350 0.004 0.000 0.190 298 E C 1.925 178.488 176.600 -0.062 0.000 0.982 298 E CA 1.131 57.504 56.400 -0.045 0.000 0.803 298 E CB -0.374 29.302 29.700 -0.040 0.000 0.755 298 E HN 0.220 nan 8.360 nan 0.000 0.453 299 A N 0.706 123.480 122.820 -0.077 0.000 1.969 299 A HA -0.198 4.124 4.320 0.004 0.000 0.218 299 A C 2.089 179.597 177.584 -0.127 0.000 1.169 299 A CA 1.631 53.602 52.037 -0.111 0.000 0.635 299 A CB -0.426 18.494 19.000 -0.135 0.000 0.810 299 A HN 0.178 nan 8.150 nan 0.000 0.445 300 E N -0.616 119.521 120.200 -0.104 0.000 2.077 300 E HA -0.156 4.196 4.350 0.004 0.000 0.193 300 E C 1.849 178.407 176.600 -0.070 0.000 0.989 300 E CA 1.238 57.583 56.400 -0.092 0.000 0.800 300 E CB -0.214 29.450 29.700 -0.059 0.000 0.746 300 E HN 0.511 nan 8.360 nan 0.000 0.452 301 L N 0.995 122.184 121.223 -0.058 0.000 2.072 301 L HA -0.093 4.249 4.340 0.004 0.000 0.205 301 L C 2.129 178.968 176.870 -0.052 0.000 1.079 301 L CA 2.059 56.871 54.840 -0.046 0.000 0.752 301 L CB -0.542 41.495 42.059 -0.037 0.000 0.906 301 L HN 0.179 nan 8.230 nan 0.000 0.436 302 E N -0.716 119.446 120.200 -0.063 0.000 2.118 302 E HA -0.275 4.078 4.350 0.004 0.000 0.195 302 E C 2.125 178.682 176.600 -0.072 0.000 0.992 302 E CA 1.526 57.887 56.400 -0.065 0.000 0.804 302 E CB -0.237 29.419 29.700 -0.072 0.000 0.741 302 E HN 0.448 nan 8.360 nan 0.000 0.458 303 L N 0.342 121.510 121.223 -0.091 0.000 2.217 303 L HA 0.043 4.386 4.340 0.004 0.000 0.211 303 L C 2.086 178.922 176.870 -0.057 0.000 1.107 303 L CA 1.837 56.621 54.840 -0.094 0.000 0.783 303 L CB -0.468 41.500 42.059 -0.152 0.000 0.919 303 L HN 0.201 nan 8.230 nan 0.000 0.442 304 A N -1.156 121.635 122.820 -0.050 0.000 1.898 304 A HA -0.118 4.205 4.320 0.004 0.000 0.214 304 A C 2.183 179.744 177.584 -0.037 0.000 1.183 304 A CA 1.189 53.206 52.037 -0.033 0.000 0.622 304 A CB -0.449 18.534 19.000 -0.027 0.000 0.824 304 A HN 0.493 nan 8.150 nan 0.000 0.444 305 E N 0.114 120.288 120.200 -0.042 0.000 2.110 305 E HA -0.179 4.173 4.350 0.004 0.000 0.193 305 E C 1.616 178.180 176.600 -0.061 0.000 0.988 305 E CA 1.076 57.448 56.400 -0.046 0.000 0.804 305 E CB -0.166 29.508 29.700 -0.044 0.000 0.745 305 E HN 0.511 nan 8.360 nan 0.000 0.458 306 N N 0.771 119.435 118.700 -0.059 0.000 2.120 306 N HA -0.121 4.622 4.740 0.004 0.000 0.188 306 N C 1.728 177.195 175.510 -0.072 0.000 1.024 306 N CA 0.916 53.927 53.050 -0.065 0.000 0.852 306 N CB -0.175 38.291 38.487 -0.037 0.000 1.003 306 N HN 0.151 nan 8.380 nan 0.000 0.424 307 R N 0.810 121.282 120.500 -0.048 0.000 2.081 307 R HA -0.019 4.324 4.340 0.004 0.000 0.235 307 R C 1.817 178.080 176.300 -0.062 0.000 1.131 307 R CA 0.796 56.872 56.100 -0.039 0.000 0.960 307 R CB -0.044 30.247 30.300 -0.015 0.000 0.856 307 R HN 0.210 nan 8.270 nan 0.000 0.436 308 E N 0.868 121.031 120.200 -0.062 0.000 2.077 308 E HA -0.142 4.210 4.350 0.004 0.000 0.193 308 E C 2.055 178.591 176.600 -0.106 0.000 0.989 308 E CA 1.040 57.404 56.400 -0.061 0.000 0.800 308 E CB -0.093 29.581 29.700 -0.043 0.000 0.746 308 E HN 0.369 nan 8.360 nan 0.000 0.452 309 I N 0.789 121.262 120.570 -0.161 0.000 2.226 309 I HA -0.265 3.908 4.170 0.004 0.000 0.245 309 I C 2.217 178.039 176.117 -0.492 0.000 1.100 309 I CA 0.898 62.027 61.300 -0.285 0.000 1.374 309 I CB -0.214 37.602 38.000 -0.307 0.000 1.057 309 I HN 0.042 nan 8.210 nan 0.000 0.413 310 L N 0.358 121.332 121.223 -0.415 0.000 2.551 310 L HA -0.082 4.260 4.340 0.004 0.000 0.228 310 L C 2.244 179.042 176.870 -0.121 0.000 1.153 310 L CA 0.354 54.987 54.840 -0.344 0.000 0.851 310 L CB -0.505 41.475 42.059 -0.132 0.000 0.959 310 L HN 0.140 nan 8.230 nan 0.000 0.451 311 K N 0.857 121.200 120.400 -0.096 0.000 2.281 311 K HA -0.043 4.280 4.320 0.004 0.000 0.203 311 K C 0.144 176.758 176.600 0.024 0.000 1.046 311 K CA 1.035 57.309 56.287 -0.022 0.000 0.938 311 K CB 0.004 32.494 32.500 -0.017 0.000 0.737 311 K HN 0.495 nan 8.250 nan 0.000 0.458 312 E N -0.629 119.593 120.200 0.037 0.000 2.413 312 E HA 0.289 4.641 4.350 0.004 0.000 0.277 312 E C -2.777 173.945 176.600 0.204 0.000 0.958 312 E CA -2.196 54.270 56.400 0.109 0.000 0.779 312 E CB 1.859 31.625 29.700 0.110 0.000 1.278 312 E HN -0.200 nan 8.360 nan 0.000 0.456 313 P HA -0.050 nan 4.420 nan 0.000 0.266 313 P C -0.522 176.876 177.300 0.163 0.000 1.195 313 P CA -0.183 63.043 63.100 0.210 0.000 0.768 313 P CB 0.445 32.235 31.700 0.149 0.000 0.838 314 V N 4.755 124.689 119.914 0.033 0.000 2.720 314 V HA -0.093 4.029 4.120 0.004 0.000 0.307 314 V C 0.553 176.641 176.094 -0.010 0.000 1.071 314 V CA 0.444 62.672 62.300 -0.121 0.000 1.199 314 V CB -0.512 31.067 31.823 -0.407 0.000 0.900 314 V HN 0.513 nan 8.190 nan 0.000 0.494 315 H N 4.408 123.477 119.070 -0.000 0.000 2.745 315 H HA 0.365 4.923 4.556 0.004 0.000 0.373 315 H C 1.376 176.643 175.328 -0.101 0.000 1.226 315 H CA 0.147 56.178 56.048 -0.029 0.000 1.435 315 H CB 0.432 30.203 29.762 0.015 0.000 1.461 315 H HN 1.104 nan 8.280 nan 0.000 0.616 316 G N 0.491 109.276 108.800 -0.024 0.000 2.168 316 G HA2 -0.279 3.683 3.960 0.004 0.000 0.257 316 G HA3 -0.279 3.683 3.960 0.004 0.000 0.257 316 G C -0.104 174.537 174.900 -0.431 0.000 0.997 316 G CA 0.389 45.381 45.100 -0.180 0.000 0.708 316 G HN 0.423 nan 8.290 nan 0.000 0.520 317 V N 0.656 120.265 119.914 -0.509 0.000 2.383 317 V HA 0.653 4.776 4.120 0.004 0.000 0.275 317 V C -0.116 175.640 176.094 -0.565 0.000 1.036 317 V CA -0.526 61.559 62.300 -0.359 0.000 0.889 317 V CB 0.621 32.361 31.823 -0.139 0.000 0.985 317 V HN 0.254 nan 8.190 nan 0.000 0.459 318 Y N 2.989 123.340 120.300 0.084 0.000 2.512 318 Y HA 0.456 5.008 4.550 0.004 0.000 0.348 318 Y C -0.324 175.643 175.900 0.111 0.000 0.990 318 Y CA -1.387 56.781 58.100 0.113 0.000 1.033 318 Y CB 1.530 40.036 38.460 0.076 0.000 1.259 318 Y HN 0.634 nan 8.280 nan 0.000 0.461 319 Y N 2.436 122.863 120.300 0.213 0.000 2.359 319 Y HA 0.282 4.835 4.550 0.004 0.000 0.330 319 Y C -0.352 175.570 175.900 0.037 0.000 1.143 319 Y CA 0.040 58.172 58.100 0.054 0.000 1.318 319 Y CB 0.657 39.177 38.460 0.100 0.000 1.234 319 Y HN 0.587 nan 8.280 nan 0.000 0.522 320 D N 7.933 127.834 120.400 -0.832 0.000 2.440 320 D HA 0.268 4.910 4.640 0.004 0.000 0.239 320 D C -2.242 173.451 176.300 -1.011 0.000 1.084 320 D CA -2.307 51.294 54.000 -0.665 0.000 0.843 320 D CB 2.280 42.877 40.800 -0.338 0.000 1.097 320 D HN 0.359 nan 8.370 nan 0.000 0.531 321 P HA -0.123 nan 4.420 nan 0.000 0.218 321 P C 1.356 178.524 177.300 -0.219 0.000 1.149 321 P CA 1.004 63.886 63.100 -0.363 0.000 0.817 321 P CB 0.223 31.879 31.700 -0.073 0.000 0.785 322 S N -1.908 113.673 115.700 -0.198 0.000 2.515 322 S HA -0.015 4.457 4.470 0.004 0.000 0.231 322 S C 0.848 175.362 174.600 -0.142 0.000 0.987 322 S CA 0.548 58.670 58.200 -0.131 0.000 0.936 322 S CB -0.666 62.471 63.200 -0.104 0.000 0.766 322 S HN 0.078 nan 8.310 nan 0.000 0.528 323 K N 1.318 121.592 120.400 -0.211 0.000 2.166 323 K HA 0.398 4.720 4.320 0.004 0.000 0.245 323 K C -1.112 175.377 176.600 -0.186 0.000 0.967 323 K CA -0.819 55.356 56.287 -0.186 0.000 0.863 323 K CB 0.741 33.122 32.500 -0.198 0.000 1.107 323 K HN 0.172 nan 8.250 nan 0.000 0.436 324 D N 1.406 121.716 120.400 -0.150 0.000 2.304 324 D HA 0.139 4.782 4.640 0.004 0.000 0.247 324 D C -0.161 176.014 176.300 -0.209 0.000 1.089 324 D CA -0.348 53.562 54.000 -0.151 0.000 0.910 324 D CB 0.874 41.594 40.800 -0.133 0.000 1.199 324 D HN -0.005 nan 8.370 nan 0.000 0.426 325 L N 1.791 122.873 121.223 -0.235 0.000 2.350 325 L HA 0.402 4.745 4.340 0.004 0.000 0.275 325 L C 0.086 176.705 176.870 -0.417 0.000 1.099 325 L CA -0.213 54.414 54.840 -0.355 0.000 0.808 325 L CB 0.740 42.573 42.059 -0.376 0.000 1.149 325 L HN 0.260 nan 8.230 nan 0.000 0.442 326 I N 2.638 122.855 120.570 -0.590 0.000 2.498 326 I HA 0.588 4.760 4.170 0.004 0.000 0.290 326 I C -0.413 175.206 176.117 -0.829 0.000 1.032 326 I CA -0.710 60.160 61.300 -0.718 0.000 1.073 326 I CB 1.995 39.475 38.000 -0.867 0.000 1.251 326 I HN 0.636 nan 8.210 nan 0.000 0.426 327 A N 5.519 127.886 122.820 -0.754 0.000 2.311 327 A HA 0.561 4.884 4.320 0.004 0.000 0.306 327 A C -0.671 176.654 177.584 -0.433 0.000 1.189 327 A CA -0.464 51.157 52.037 -0.694 0.000 0.791 327 A CB 0.976 19.233 19.000 -1.237 0.000 1.172 327 A HN 0.765 nan 8.150 nan 0.000 0.481 328 E N 2.691 122.792 120.200 -0.166 0.000 2.179 328 E HA 0.659 5.011 4.350 0.004 0.000 0.275 328 E C -1.229 175.433 176.600 0.104 0.000 0.945 328 E CA -0.445 55.960 56.400 0.008 0.000 0.792 328 E CB 1.096 30.862 29.700 0.111 0.000 1.125 328 E HN 0.658 nan 8.360 nan 0.000 0.397 329 I N 3.022 123.682 120.570 0.150 0.000 2.569 329 I HA 0.279 4.451 4.170 0.004 0.000 0.296 329 I C -0.845 175.417 176.117 0.241 0.000 1.028 329 I CA -0.925 60.515 61.300 0.233 0.000 1.082 329 I CB 2.053 40.196 38.000 0.238 0.000 1.264 329 I HN 0.440 nan 8.210 nan 0.000 0.429 330 Q N 4.055 124.022 119.800 0.278 0.000 2.356 330 Q HA 0.378 4.720 4.340 0.004 0.000 0.270 330 Q C -0.831 175.281 176.000 0.186 0.000 1.058 330 Q CA -0.820 55.105 55.803 0.204 0.000 0.802 330 Q CB 2.554 31.375 28.738 0.138 0.000 1.303 330 Q HN 0.340 nan 8.270 nan 0.000 0.444 331 K N 2.106 122.510 120.400 0.007 0.000 2.284 331 K HA 0.108 4.431 4.320 0.004 0.000 0.287 331 K C 0.110 176.512 176.600 -0.330 0.000 1.081 331 K CA -0.066 55.942 56.287 -0.466 0.000 0.910 331 K CB 0.651 32.840 32.500 -0.519 0.000 1.088 331 K HN 0.558 nan 8.250 nan 0.000 0.478 332 Q N 2.394 121.977 119.800 -0.362 0.000 2.354 332 Q HA 0.106 4.448 4.340 0.004 0.000 0.203 332 Q C 0.523 176.385 176.000 -0.230 0.000 0.933 332 Q CA 0.807 56.488 55.803 -0.203 0.000 0.901 332 Q CB 0.611 29.280 28.738 -0.116 0.000 1.007 332 Q HN 0.988 nan 8.270 nan 0.000 0.495 333 G N 0.961 109.543 108.800 -0.364 0.000 2.650 333 G HA2 -0.190 3.773 3.960 0.004 0.000 0.686 333 G HA3 -0.190 3.773 3.960 0.004 0.000 0.686 333 G C -0.778 174.011 174.900 -0.185 0.000 1.205 333 G CA -0.367 44.579 45.100 -0.257 0.000 0.781 333 G HN 0.217 nan 8.290 nan 0.000 0.648 334 Q N -1.144 118.588 119.800 -0.113 0.000 2.463 334 Q HA -0.106 4.236 4.340 0.004 0.000 0.299 334 Q C 1.623 177.618 176.000 -0.009 0.000 1.353 334 Q CA 2.130 57.915 55.803 -0.029 0.000 0.828 334 Q CB -1.648 27.077 28.738 -0.022 0.000 1.157 334 Q HN 2.904 nan 8.270 nan 0.000 0.436 335 G N -1.172 107.626 108.800 -0.003 0.000 2.184 335 G HA2 -0.310 3.652 3.960 0.004 0.000 0.264 335 G HA3 -0.310 3.652 3.960 0.004 0.000 0.264 335 G C -0.003 174.961 174.900 0.107 0.000 0.975 335 G CA 0.568 45.742 45.100 0.124 0.000 0.642 335 G HN 0.314 nan 8.290 nan 0.000 0.536 336 Q N -0.784 118.947 119.800 -0.115 0.000 2.230 336 Q HA 0.679 5.021 4.340 0.004 0.000 0.253 336 Q C -0.560 175.288 176.000 -0.253 0.000 0.919 336 Q CA -0.249 55.526 55.803 -0.046 0.000 0.908 336 Q CB 1.144 29.856 28.738 -0.044 0.000 1.245 336 Q HN 0.469 nan 8.270 nan 0.000 0.437 337 W N 0.271 121.676 121.300 0.175 0.000 3.022 337 W HA 0.480 5.142 4.660 0.004 0.000 0.335 337 W C -0.365 176.289 176.519 0.225 0.000 1.133 337 W CA -0.654 56.812 57.345 0.202 0.000 1.219 337 W CB 1.544 31.158 29.460 0.257 0.000 1.409 337 W HN 0.472 nan 8.180 nan 0.000 0.507 338 T N -0.166 114.623 114.554 0.392 0.000 2.885 338 T HA 0.809 5.161 4.350 0.004 0.000 0.285 338 T C -1.195 173.691 174.700 0.310 0.000 1.019 338 T CA -0.701 61.568 62.100 0.282 0.000 1.010 338 T CB 1.683 70.644 68.868 0.155 0.000 1.022 338 T HN 0.442 nan 8.240 nan 0.000 0.466 339 Y N -0.346 119.977 120.300 0.039 0.000 2.588 339 Y HA 0.822 5.374 4.550 0.004 0.000 0.343 339 Y C -1.455 174.383 175.900 -0.104 0.000 1.065 339 Y CA -1.482 56.609 58.100 -0.014 0.000 1.038 339 Y CB 1.575 40.051 38.460 0.028 0.000 1.297 339 Y HN 0.609 nan 8.280 nan 0.000 0.467 340 Q N 2.619 122.397 119.800 -0.035 0.000 2.305 340 Q HA 0.638 4.981 4.340 0.004 0.000 0.271 340 Q C -1.505 174.525 176.000 0.049 0.000 1.046 340 Q CA -0.502 55.255 55.803 -0.077 0.000 0.798 340 Q CB 3.121 31.794 28.738 -0.108 0.000 1.286 340 Q HN 0.773 nan 8.270 nan 0.000 0.435 341 I N 3.837 124.436 120.570 0.049 0.000 2.354 341 I HA 0.630 4.802 4.170 0.004 0.000 0.292 341 I C -0.921 175.171 176.117 -0.042 0.000 0.989 341 I CA -0.980 60.264 61.300 -0.094 0.000 1.188 341 I CB 0.609 38.625 38.000 0.027 0.000 1.342 341 I HN 0.685 nan 8.210 nan 0.000 0.457 342 Y N 3.191 123.385 120.300 -0.177 0.000 2.788 342 Y HA 0.414 4.966 4.550 0.004 0.000 0.335 342 Y C -0.500 175.282 175.900 -0.196 0.000 1.287 342 Y CA -0.950 57.051 58.100 -0.165 0.000 1.068 342 Y CB 0.921 39.306 38.460 -0.125 0.000 1.340 342 Y HN 0.449 nan 8.280 nan 0.000 0.449 343 Q N -0.555 119.307 119.800 0.103 0.000 2.313 343 Q HA 0.287 4.630 4.340 0.004 0.000 0.263 343 Q C -0.768 175.313 176.000 0.135 0.000 0.820 343 Q CA 0.013 55.812 55.803 -0.006 0.000 0.974 343 Q CB 1.553 30.222 28.738 -0.115 0.000 1.156 343 Q HN 0.541 nan 8.270 nan 0.000 0.517 344 E N 2.166 122.467 120.200 0.168 0.000 2.222 344 E HA 0.301 4.654 4.350 0.004 0.000 0.267 344 E C -2.609 173.919 176.600 -0.120 0.000 0.884 344 E CA -2.281 54.144 56.400 0.041 0.000 0.764 344 E CB 1.944 31.643 29.700 -0.001 0.000 1.169 344 E HN -0.037 nan 8.360 nan 0.000 0.413 345 P HA -0.018 nan 4.420 nan 0.000 0.264 345 P C -0.208 176.795 177.300 -0.496 0.000 1.193 345 P CA 0.328 63.009 63.100 -0.698 0.000 0.763 345 P CB 0.103 31.471 31.700 -0.554 0.000 0.810 346 F N 0.142 119.842 119.950 -0.417 0.000 2.699 346 F HA -0.206 4.323 4.527 0.004 0.000 0.343 346 F C 0.598 176.256 175.800 -0.236 0.000 0.633 346 F CA 0.837 58.656 58.000 -0.302 0.000 1.365 346 F CB -1.873 36.921 39.000 -0.343 0.000 1.795 346 F HN 0.350 nan 8.300 nan 0.000 0.304 347 K N 1.271 121.614 120.400 -0.096 0.000 2.602 347 K HA 0.252 4.574 4.320 0.004 0.000 0.201 347 K C -0.247 176.363 176.600 0.017 0.000 1.070 347 K CA -0.517 55.745 56.287 -0.041 0.000 1.026 347 K CB 0.365 32.846 32.500 -0.031 0.000 1.534 347 K HN 0.030 nan 8.250 nan 0.000 0.560 348 N N 1.929 120.655 118.700 0.044 0.000 2.492 348 N HA 0.030 4.772 4.740 0.004 0.000 0.262 348 N C 0.844 176.425 175.510 0.117 0.000 1.202 348 N CA 0.189 53.311 53.050 0.120 0.000 0.926 348 N CB 1.106 39.672 38.487 0.132 0.000 1.078 348 N HN 0.336 nan 8.380 nan 0.000 0.454 349 L N 1.025 122.334 121.223 0.144 0.000 2.354 349 L HA 0.159 4.502 4.340 0.004 0.000 0.212 349 L C 0.887 177.917 176.870 0.267 0.000 1.091 349 L CA 0.653 55.613 54.840 0.200 0.000 0.828 349 L CB 0.132 42.276 42.059 0.142 0.000 0.973 349 L HN 0.536 nan 8.230 nan 0.000 0.461 350 K N -0.552 119.973 120.400 0.207 0.000 2.639 350 K HA 0.327 4.649 4.320 0.004 0.000 0.279 350 K C -1.341 175.270 176.600 0.019 0.000 0.976 350 K CA -0.391 55.992 56.287 0.161 0.000 0.861 350 K CB 1.793 34.448 32.500 0.259 0.000 1.436 350 K HN -0.070 nan 8.250 nan 0.000 0.400 351 T N -0.850 113.636 114.554 -0.114 0.000 2.841 351 T HA 0.923 5.276 4.350 0.004 0.000 0.296 351 T C -0.153 174.198 174.700 -0.582 0.000 1.166 351 T CA -0.243 61.635 62.100 -0.369 0.000 1.007 351 T CB 1.973 70.749 68.868 -0.154 0.000 1.253 351 T HN 0.887 nan 8.240 nan 0.000 0.511 352 G N 0.307 108.558 108.800 -0.914 0.000 2.430 352 G HA2 0.576 4.538 3.960 0.004 0.000 0.300 352 G HA3 0.576 4.538 3.960 0.004 0.000 0.300 352 G C -2.218 172.558 174.900 -0.206 0.000 1.330 352 G CA -1.055 43.698 45.100 -0.577 0.000 0.813 352 G HN 0.798 nan 8.290 nan 0.000 0.487 353 K N -0.799 119.703 120.400 0.169 0.000 2.385 353 K HA 0.581 4.904 4.320 0.004 0.000 0.248 353 K C -2.016 174.841 176.600 0.429 0.000 0.955 353 K CA -0.864 55.602 56.287 0.298 0.000 0.816 353 K CB 3.037 35.637 32.500 0.166 0.000 1.250 353 K HN 0.563 nan 8.250 nan 0.000 0.434 354 Y N 0.641 121.122 120.300 0.302 0.000 2.354 354 Y HA 0.524 5.076 4.550 0.004 0.000 0.330 354 Y C -1.547 174.514 175.900 0.269 0.000 1.011 354 Y CA -0.651 57.585 58.100 0.227 0.000 1.099 354 Y CB 1.520 40.069 38.460 0.148 0.000 1.179 354 Y HN 0.709 nan 8.280 nan 0.000 0.442 355 A N 6.937 129.568 122.820 -0.315 0.000 2.301 355 A HA 0.591 4.913 4.320 0.004 0.000 0.312 355 A C -0.406 176.892 177.584 -0.477 0.000 1.182 355 A CA -0.931 50.988 52.037 -0.196 0.000 0.826 355 A CB 0.398 19.330 19.000 -0.113 0.000 1.134 355 A HN 0.950 nan 8.150 nan 0.000 0.501 356 R N 2.379 122.832 120.500 -0.077 0.000 2.697 356 R HA 0.260 4.602 4.340 0.004 0.000 0.265 356 R C -0.458 175.794 176.300 -0.081 0.000 1.009 356 R CA 0.304 56.410 56.100 0.010 0.000 1.099 356 R CB 0.105 30.527 30.300 0.204 0.000 0.965 356 R HN 0.630 nan 8.270 nan 0.000 0.428 357 M N 1.994 121.583 119.600 -0.019 0.000 2.342 357 M HA 0.253 4.735 4.480 0.004 0.000 0.332 357 M C 0.540 176.855 176.300 0.025 0.000 1.166 357 M CA -0.690 54.605 55.300 -0.008 0.000 1.086 357 M CB 1.410 34.031 32.600 0.035 0.000 1.541 357 M HN 0.616 nan 8.290 nan 0.000 0.462 358 R N 0.926 121.435 120.500 0.015 0.000 2.538 358 R HA -0.009 4.334 4.340 0.004 0.000 0.273 358 R C 0.703 177.024 176.300 0.035 0.000 0.967 358 R CA 1.576 57.689 56.100 0.022 0.000 1.101 358 R CB -0.075 30.233 30.300 0.013 0.000 0.908 358 R HN 0.987 nan 8.270 nan 0.000 0.411 359 G N 2.114 110.939 108.800 0.043 0.000 2.198 359 G HA2 -0.239 3.723 3.960 0.004 0.000 0.257 359 G HA3 -0.239 3.723 3.960 0.004 0.000 0.257 359 G C 0.226 175.156 174.900 0.051 0.000 1.042 359 G CA 0.221 45.350 45.100 0.049 0.000 0.791 359 G HN 0.871 nan 8.290 nan 0.000 0.502 360 A N -1.267 121.592 122.820 0.066 0.000 2.653 360 A HA 0.562 4.885 4.320 0.004 0.000 0.248 360 A C 1.142 178.765 177.584 0.065 0.000 1.211 360 A CA 1.295 53.354 52.037 0.037 0.000 0.991 360 A CB -0.048 18.975 19.000 0.039 0.000 1.252 360 A HN 0.977 nan 8.150 nan 0.000 0.593 361 H N 2.190 121.267 119.070 0.012 0.000 2.261 361 H HA -0.204 4.354 4.556 0.004 0.000 0.290 361 H C 2.025 177.359 175.328 0.010 0.000 1.081 361 H CA 3.168 59.226 56.048 0.016 0.000 1.196 361 H CB -0.381 29.385 29.762 0.007 0.000 1.350 361 H HN 0.387 nan 8.280 nan 0.000 0.498 362 T N -2.219 112.143 114.554 -0.320 0.000 3.215 362 T HA -0.017 4.335 4.350 0.004 0.000 0.254 362 T C 0.715 175.288 174.700 -0.212 0.000 1.149 362 T CA 0.312 62.194 62.100 -0.363 0.000 1.042 362 T CB -0.297 68.452 68.868 -0.198 0.000 0.966 362 T HN 0.281 nan 8.240 nan 0.000 0.534 363 N N 1.174 119.780 118.700 -0.156 0.000 2.696 363 N HA 0.196 4.939 4.740 0.004 0.000 0.246 363 N C -0.349 175.103 175.510 -0.096 0.000 1.057 363 N CA -0.252 52.698 53.050 -0.167 0.000 0.867 363 N CB 1.536 39.877 38.487 -0.243 0.000 1.141 363 N HN -0.020 nan 8.380 nan 0.000 0.517 364 D N 1.690 122.081 120.400 -0.014 0.000 2.123 364 D HA -0.123 4.519 4.640 0.004 0.000 0.196 364 D C 1.822 178.186 176.300 0.106 0.000 0.992 364 D CA 1.195 55.293 54.000 0.162 0.000 0.833 364 D CB 0.464 41.380 40.800 0.193 0.000 0.954 364 D HN 0.318 nan 8.370 nan 0.000 0.455 365 V N 0.568 120.483 119.914 0.001 0.000 2.490 365 V HA -0.211 3.912 4.120 0.004 0.000 0.250 365 V C 2.376 178.354 176.094 -0.193 0.000 1.061 365 V CA 1.461 63.774 62.300 0.023 0.000 1.064 365 V CB -0.384 31.493 31.823 0.089 0.000 0.670 365 V HN 0.177 nan 8.190 nan 0.000 0.461 366 K N -0.019 120.073 120.400 -0.514 0.000 2.001 366 K HA -0.214 4.109 4.320 0.004 0.000 0.208 366 K C 2.325 178.775 176.600 -0.250 0.000 1.048 366 K CA 1.633 57.498 56.287 -0.702 0.000 0.932 366 K CB -0.141 31.912 32.500 -0.746 0.000 0.715 366 K HN 0.496 nan 8.250 nan 0.000 0.437 367 Q N 0.392 120.112 119.800 -0.134 0.000 2.061 367 Q HA -0.207 4.135 4.340 0.004 0.000 0.204 367 Q C 2.140 177.888 176.000 -0.419 0.000 0.984 367 Q CA 1.624 57.381 55.803 -0.076 0.000 0.846 367 Q CB -0.181 28.674 28.738 0.194 0.000 0.902 367 Q HN 0.232 nan 8.270 nan 0.000 0.421 368 L N 0.649 121.580 121.223 -0.487 0.000 2.017 368 L HA -0.174 4.168 4.340 0.004 0.000 0.208 368 L C 2.514 179.281 176.870 -0.171 0.000 1.073 368 L CA 2.463 56.959 54.840 -0.573 0.000 0.745 368 L CB -1.026 40.860 42.059 -0.288 0.000 0.894 368 L HN 0.408 nan 8.230 nan 0.000 0.432 369 T N -3.776 110.861 114.554 0.139 0.000 2.746 369 T HA -0.212 4.141 4.350 0.004 0.000 0.267 369 T C 1.754 176.477 174.700 0.038 0.000 1.039 369 T CA 1.455 63.754 62.100 0.333 0.000 1.142 369 T CB -0.560 68.539 68.868 0.385 0.000 0.866 369 T HN 0.448 nan 8.240 nan 0.000 0.444 370 E N 1.417 121.556 120.200 -0.103 0.000 2.038 370 E HA -0.061 4.291 4.350 0.004 0.000 0.195 370 E C 2.661 178.992 176.600 -0.450 0.000 1.000 370 E CA 1.219 57.513 56.400 -0.176 0.000 0.803 370 E CB -0.467 29.213 29.700 -0.033 0.000 0.750 370 E HN 0.670 nan 8.360 nan 0.000 0.448 371 A N 0.564 122.878 122.820 -0.844 0.000 1.908 371 A HA -0.183 4.140 4.320 0.004 0.000 0.218 371 A C 2.468 179.712 177.584 -0.566 0.000 1.181 371 A CA 1.426 52.763 52.037 -1.168 0.000 0.627 371 A CB -0.761 17.521 19.000 -1.196 0.000 0.818 371 A HN 0.165 nan 8.150 nan 0.000 0.445 372 V N 0.110 119.803 119.914 -0.369 0.000 2.392 372 V HA -0.331 3.791 4.120 0.004 0.000 0.249 372 V C 2.655 178.682 176.094 -0.111 0.000 1.059 372 V CA 2.333 64.442 62.300 -0.320 0.000 1.051 372 V CB -0.866 30.776 31.823 -0.302 0.000 0.658 372 V HN 0.678 nan 8.190 nan 0.000 0.455 373 Q N -0.309 119.436 119.800 -0.091 0.000 2.119 373 Q HA -0.220 4.123 4.340 0.004 0.000 0.201 373 Q C 2.361 178.410 176.000 0.081 0.000 0.972 373 Q CA 1.465 57.287 55.803 0.032 0.000 0.847 373 Q CB -0.235 28.344 28.738 -0.265 0.000 0.903 373 Q HN 0.581 nan 8.270 nan 0.000 0.433 374 K N 1.235 121.577 120.400 -0.095 0.000 2.057 374 K HA -0.137 4.185 4.320 0.004 0.000 0.206 374 K C 1.935 178.430 176.600 -0.175 0.000 1.050 374 K CA 1.078 57.299 56.287 -0.110 0.000 0.935 374 K CB -0.017 32.377 32.500 -0.177 0.000 0.715 374 K HN 0.154 nan 8.250 nan 0.000 0.439 375 I N 0.714 121.148 120.570 -0.226 0.000 2.315 375 I HA -0.206 3.966 4.170 0.004 0.000 0.248 375 I C 2.085 178.189 176.117 -0.022 0.000 1.117 375 I CA 1.166 62.334 61.300 -0.220 0.000 1.404 375 I CB -0.339 37.539 38.000 -0.204 0.000 1.071 375 I HN 0.184 nan 8.210 nan 0.000 0.419 376 T N 0.054 114.668 114.554 0.100 0.000 2.777 376 T HA -0.142 4.211 4.350 0.004 0.000 0.266 376 T C 1.937 176.497 174.700 -0.234 0.000 1.040 376 T CA 1.937 64.021 62.100 -0.026 0.000 1.141 376 T CB -0.338 68.460 68.868 -0.117 0.000 0.868 376 T HN 0.352 nan 8.240 nan 0.000 0.444 377 T N 2.232 116.733 114.554 -0.089 0.000 2.708 377 T HA -0.106 4.247 4.350 0.004 0.000 0.266 377 T C 1.945 176.624 174.700 -0.035 0.000 1.037 377 T CA 1.232 63.341 62.100 0.015 0.000 1.146 377 T CB -0.294 68.714 68.868 0.233 0.000 0.865 377 T HN 0.535 nan 8.240 nan 0.000 0.435 378 E N 0.909 121.055 120.200 -0.090 0.000 2.085 378 E HA -0.137 4.216 4.350 0.004 0.000 0.194 378 E C 2.497 179.044 176.600 -0.089 0.000 0.994 378 E CA 1.247 57.568 56.400 -0.130 0.000 0.801 378 E CB -0.253 29.103 29.700 -0.574 0.000 0.743 378 E HN 0.371 nan 8.360 nan 0.000 0.453 379 S N 0.704 116.359 115.700 -0.075 0.000 2.370 379 S HA -0.176 4.296 4.470 0.004 0.000 0.226 379 S C 2.009 176.543 174.600 -0.110 0.000 1.033 379 S CA 1.037 59.273 58.200 0.059 0.000 1.011 379 S CB -0.248 62.991 63.200 0.066 0.000 0.852 379 S HN 0.192 nan 8.310 nan 0.000 0.457 380 I N 0.896 121.294 120.570 -0.286 0.000 2.163 380 I HA -0.118 4.055 4.170 0.004 0.000 0.240 380 I C 2.361 178.290 176.117 -0.314 0.000 1.081 380 I CA 1.045 62.090 61.300 -0.426 0.000 1.353 380 I CB -0.704 36.888 38.000 -0.680 0.000 1.054 380 I HN 0.189 nan 8.210 nan 0.000 0.407 381 V N 1.573 121.316 119.914 -0.284 0.000 2.282 381 V HA -0.303 3.820 4.120 0.004 0.000 0.249 381 V C 2.293 178.290 176.094 -0.161 0.000 1.057 381 V CA 2.090 64.292 62.300 -0.163 0.000 1.032 381 V CB -0.454 31.387 31.823 0.031 0.000 0.645 381 V HN 0.354 nan 8.190 nan 0.000 0.447 382 I N -2.167 118.186 120.570 -0.361 0.000 2.400 382 I HA -0.125 4.048 4.170 0.004 0.000 0.248 382 I C 1.990 177.476 176.117 -1.052 0.000 1.109 382 I CA 1.377 62.223 61.300 -0.757 0.000 1.425 382 I CB -0.203 36.964 38.000 -1.388 0.000 1.094 382 I HN 0.403 nan 8.210 nan 0.000 0.425 383 W N 0.199 121.126 121.300 -0.622 0.000 2.725 383 W HA 0.372 5.034 4.660 0.004 0.000 0.336 383 W C 1.241 177.172 176.519 -0.980 0.000 1.012 383 W CA 0.487 57.272 57.345 -0.933 0.000 1.566 383 W CB -0.070 28.866 29.460 -0.874 0.000 1.068 383 W HN 0.261 nan 8.180 nan 0.000 0.546 384 G N 2.954 111.387 108.800 -0.610 0.000 2.198 384 G HA2 -0.296 3.667 3.960 0.004 0.000 0.257 384 G HA3 -0.296 3.667 3.960 0.004 0.000 0.257 384 G C 0.050 174.929 174.900 -0.035 0.000 1.042 384 G CA 0.934 45.915 45.100 -0.199 0.000 0.791 384 G HN 0.353 nan 8.290 nan 0.000 0.502 385 K N -1.750 118.544 120.400 -0.176 0.000 2.587 385 K HA 0.673 4.995 4.320 0.004 0.000 0.276 385 K C -0.271 176.193 176.600 -0.226 0.000 0.956 385 K CA -0.495 55.718 56.287 -0.123 0.000 0.857 385 K CB 0.729 33.242 32.500 0.023 0.000 1.431 385 K HN 0.463 nan 8.250 nan 0.000 0.420 386 T N -0.219 114.215 114.554 -0.199 0.000 2.909 386 T HA 0.515 4.867 4.350 0.004 0.000 0.289 386 T C -2.153 172.486 174.700 -0.101 0.000 1.005 386 T CA -1.439 60.556 62.100 -0.176 0.000 1.084 386 T CB 1.010 69.810 68.868 -0.112 0.000 0.975 386 T HN 0.495 nan 8.240 nan 0.000 0.509 387 P HA 0.366 nan 4.420 nan 0.000 0.283 387 P C -0.950 176.226 177.300 -0.206 0.000 1.271 387 P CA -0.907 62.037 63.100 -0.261 0.000 0.841 387 P CB 1.184 32.607 31.700 -0.463 0.000 1.122 388 K N 1.400 121.648 120.400 -0.254 0.000 2.172 388 K HA 0.361 4.683 4.320 0.004 0.000 0.276 388 K C -0.921 175.538 176.600 -0.235 0.000 1.013 388 K CA -0.461 55.744 56.287 -0.136 0.000 0.913 388 K CB 0.207 32.622 32.500 -0.141 0.000 1.055 388 K HN 0.232 nan 8.250 nan 0.000 0.461 389 F N 2.576 122.456 119.950 -0.118 0.000 2.397 389 F HA 0.333 4.863 4.527 0.004 0.000 0.331 389 F C 0.379 176.078 175.800 -0.167 0.000 1.090 389 F CA -0.428 57.497 58.000 -0.125 0.000 1.065 389 F CB 1.461 40.408 39.000 -0.087 0.000 1.184 389 F HN 0.267 nan 8.300 nan 0.000 0.499 390 K N 4.397 124.800 120.400 0.005 0.000 2.404 390 K HA 0.465 4.788 4.320 0.004 0.000 0.257 390 K C -1.282 175.309 176.600 -0.014 0.000 1.026 390 K CA -0.321 55.943 56.287 -0.039 0.000 0.951 390 K CB 0.966 33.453 32.500 -0.021 0.000 1.203 390 K HN 0.485 nan 8.250 nan 0.000 0.446 391 L N 5.012 126.162 121.223 -0.121 0.000 2.282 391 L HA 0.340 4.682 4.340 0.004 0.000 0.288 391 L C -1.738 175.137 176.870 0.008 0.000 1.033 391 L CA -2.015 52.743 54.840 -0.137 0.000 0.807 391 L CB 1.163 42.936 42.059 -0.478 0.000 1.209 391 L HN 0.364 nan 8.230 nan 0.000 0.423 392 P HA 0.165 nan 4.420 nan 0.000 0.225 392 P C -0.530 176.862 177.300 0.154 0.000 1.768 392 P CA 0.451 63.633 63.100 0.138 0.000 0.943 392 P CB 0.322 32.134 31.700 0.187 0.000 1.936 393 I N -0.823 119.832 120.570 0.141 0.000 2.913 393 I HA 0.270 4.443 4.170 0.004 0.000 0.302 393 I C -0.771 175.395 176.117 0.081 0.000 1.246 393 I CA -1.276 60.107 61.300 0.138 0.000 1.010 393 I CB 3.239 41.332 38.000 0.155 0.000 1.259 393 I HN -0.125 nan 8.210 nan 0.000 0.434 394 Q N 5.578 125.381 119.800 0.005 0.000 2.304 394 Q HA 0.108 4.450 4.340 0.004 0.000 0.260 394 Q C 0.811 176.562 176.000 -0.415 0.000 0.965 394 Q CA 0.018 55.742 55.803 -0.131 0.000 0.898 394 Q CB 1.472 30.180 28.738 -0.051 0.000 1.196 394 Q HN 0.678 nan 8.270 nan 0.000 0.402 395 K N 3.133 123.036 120.400 -0.829 0.000 2.032 395 K HA -0.312 4.011 4.320 0.004 0.000 0.218 395 K C 1.129 177.390 176.600 -0.564 0.000 1.054 395 K CA 2.471 57.962 56.287 -1.326 0.000 0.941 395 K CB 0.153 32.159 32.500 -0.823 0.000 0.720 395 K HN 0.650 nan 8.250 nan 0.000 0.449 396 E N -0.119 119.893 120.200 -0.313 0.000 2.085 396 E HA -0.143 4.210 4.350 0.004 0.000 0.194 396 E C 2.021 178.513 176.600 -0.180 0.000 0.994 396 E CA 1.972 58.249 56.400 -0.206 0.000 0.801 396 E CB -0.536 29.076 29.700 -0.147 0.000 0.743 396 E HN 0.387 nan 8.360 nan 0.000 0.453 397 T N 0.511 115.022 114.554 -0.072 0.000 2.684 397 T HA -0.197 4.156 4.350 0.004 0.000 0.267 397 T C 1.346 176.164 174.700 0.196 0.000 1.036 397 T CA 1.343 63.514 62.100 0.118 0.000 1.148 397 T CB -0.445 68.562 68.868 0.232 0.000 0.863 397 T HN 0.409 nan 8.240 nan 0.000 0.436 398 W N 2.028 123.281 121.300 -0.078 0.000 2.378 398 W HA -0.087 4.575 4.660 0.003 0.000 0.313 398 W C 1.813 178.343 176.519 0.018 0.000 1.197 398 W CA 1.203 58.526 57.345 -0.036 0.000 1.304 398 W CB -0.224 29.143 29.460 -0.155 0.000 1.148 398 W HN 0.378 nan 8.180 nan 0.000 0.494 399 E N -0.394 119.820 120.200 0.023 0.000 2.333 399 E HA -0.157 4.195 4.350 0.004 0.000 0.198 399 E C 1.959 178.368 176.600 -0.318 0.000 1.007 399 E CA 1.603 57.956 56.400 -0.078 0.000 0.845 399 E CB -0.106 29.546 29.700 -0.081 0.000 0.766 399 E HN 0.157 nan 8.360 nan 0.000 0.507 400 T N -0.638 113.671 114.554 -0.409 0.000 2.937 400 T HA -0.049 4.304 4.350 0.004 0.000 0.260 400 T C 0.803 175.048 174.700 -0.758 0.000 1.051 400 T CA 0.631 62.294 62.100 -0.728 0.000 1.141 400 T CB 0.076 68.201 68.868 -1.238 0.000 0.879 400 T HN 0.337 nan 8.240 nan 0.000 0.459 401 W N 0.014 121.185 121.300 -0.216 0.000 2.741 401 W HA 0.277 4.939 4.660 0.003 0.000 0.317 401 W C 1.759 178.095 176.519 -0.304 0.000 1.029 401 W CA -1.005 56.217 57.345 -0.205 0.000 1.511 401 W CB -0.551 28.925 29.460 0.027 0.000 1.025 401 W HN 0.382 nan 8.180 nan 0.000 0.554 402 W N 2.132 123.141 121.300 -0.484 0.000 2.342 402 W HA -0.229 4.433 4.660 0.003 0.000 0.297 402 W C 1.526 177.857 176.519 -0.313 0.000 1.213 402 W CA 2.357 59.272 57.345 -0.717 0.000 1.251 402 W CB -1.830 26.468 29.460 -1.936 0.000 1.136 402 W HN -0.143 nan 8.180 nan 0.000 0.526 403 T N -0.999 112.691 114.554 -1.439 0.000 2.962 403 T HA -0.168 4.184 4.350 0.004 0.000 0.270 403 T C 1.407 175.899 174.700 -0.346 0.000 1.088 403 T CA 1.409 62.843 62.100 -1.111 0.000 1.127 403 T CB -0.449 67.595 68.868 -1.373 0.000 0.883 403 T HN 0.057 nan 8.240 nan 0.000 0.493 404 E N 0.876 120.809 120.200 -0.446 0.000 2.338 404 E HA -0.034 4.318 4.350 0.004 0.000 0.197 404 E C 0.333 176.495 176.600 -0.729 0.000 1.007 404 E CA 0.901 56.946 56.400 -0.591 0.000 0.849 404 E CB -0.146 29.012 29.700 -0.903 0.000 0.774 404 E HN 0.870 nan 8.360 nan 0.000 0.506 405 Y N -2.532 117.809 120.300 0.069 0.000 2.717 405 Y HA 0.192 4.744 4.550 0.004 0.000 0.250 405 Y C 0.506 176.508 175.900 0.169 0.000 1.149 405 Y CA -0.979 57.174 58.100 0.089 0.000 1.211 405 Y CB -0.059 38.435 38.460 0.057 0.000 1.289 405 Y HN -0.006 nan 8.280 nan 0.000 0.552 406 W N 3.456 124.827 121.300 0.118 0.000 2.218 406 W HA 0.236 4.898 4.660 0.004 0.000 0.326 406 W C -0.107 176.473 176.519 0.101 0.000 1.276 406 W CA 0.421 57.880 57.345 0.191 0.000 1.210 406 W CB 1.131 30.793 29.460 0.337 0.000 1.143 406 W HN 0.258 nan 8.180 nan 0.000 0.563 407 Q N 3.108 122.651 119.800 -0.428 0.000 2.073 407 Q HA 0.236 4.579 4.340 0.004 0.000 0.215 407 Q C 0.099 175.830 176.000 -0.448 0.000 0.776 407 Q CA -0.272 55.351 55.803 -0.300 0.000 1.008 407 Q CB 1.416 30.027 28.738 -0.212 0.000 1.196 407 Q HN 0.351 nan 8.270 nan 0.000 0.458 408 A N 0.522 122.835 122.820 -0.845 0.000 2.269 408 A HA 0.442 4.765 4.320 0.004 0.000 0.319 408 A C 1.100 178.423 177.584 -0.435 0.000 1.110 408 A CA -0.080 51.401 52.037 -0.927 0.000 0.847 408 A CB 0.664 18.418 19.000 -2.078 0.000 1.161 408 A HN 0.198 nan 8.150 nan 0.000 0.497 409 T N -1.835 112.445 114.554 -0.456 0.000 3.043 409 T HA 0.063 4.415 4.350 0.004 0.000 0.263 409 T C 0.540 175.321 174.700 0.135 0.000 1.094 409 T CA 0.394 62.456 62.100 -0.064 0.000 1.127 409 T CB -0.314 68.571 68.868 0.028 0.000 0.905 409 T HN 0.680 nan 8.240 nan 0.000 0.490 410 W N 0.692 122.268 121.300 0.460 0.000 2.497 410 W HA 0.750 5.413 4.660 0.004 0.000 0.359 410 W C -1.050 175.860 176.519 0.652 0.000 1.131 410 W CA -1.803 55.832 57.345 0.483 0.000 1.280 410 W CB 0.567 30.328 29.460 0.502 0.000 1.319 410 W HN -0.065 nan 8.180 nan 0.000 0.626 411 I N 3.028 124.095 120.570 0.827 0.000 2.512 411 I HA 0.224 4.396 4.170 0.004 0.000 0.287 411 I C -1.962 174.338 176.117 0.304 0.000 1.069 411 I CA -2.231 59.378 61.300 0.515 0.000 1.056 411 I CB 2.333 40.400 38.000 0.112 0.000 1.229 411 I HN 0.008 nan 8.210 nan 0.000 0.429 412 P HA 0.252 nan 4.420 nan 0.000 0.279 412 P C -0.903 176.205 177.300 -0.321 0.000 1.282 412 P CA -0.403 62.763 63.100 0.110 0.000 0.788 412 P CB 0.998 32.901 31.700 0.338 0.000 1.139 413 E N -0.341 119.746 120.200 -0.189 0.000 2.277 413 E HA 0.372 4.724 4.350 0.004 0.000 0.274 413 E C -0.648 175.826 176.600 -0.209 0.000 1.022 413 E CA 0.041 56.219 56.400 -0.370 0.000 0.853 413 E CB 0.731 30.318 29.700 -0.188 0.000 1.086 413 E HN 0.458 nan 8.360 nan 0.000 0.397 414 W N 0.576 121.758 121.300 -0.196 0.000 3.118 414 W HA 0.546 5.209 4.660 0.005 0.000 0.328 414 W C -0.823 175.363 176.519 -0.556 0.000 1.239 414 W CA -1.077 56.051 57.345 -0.363 0.000 1.176 414 W CB 0.209 29.324 29.460 -0.575 0.000 1.433 414 W HN 0.453 nan 8.180 nan 0.000 0.562 415 E N 0.735 120.731 120.200 -0.341 0.000 2.393 415 E HA 0.723 5.076 4.350 0.004 0.000 0.273 415 E C -1.869 174.303 176.600 -0.713 0.000 0.918 415 E CA -1.024 55.081 56.400 -0.492 0.000 0.773 415 E CB 2.308 31.901 29.700 -0.179 0.000 1.275 415 E HN 0.316 nan 8.360 nan 0.000 0.451 416 F N 1.102 121.040 119.950 -0.021 0.000 2.421 416 F HA 0.541 5.071 4.527 0.005 0.000 0.337 416 F C 0.231 176.022 175.800 -0.015 0.000 1.105 416 F CA -0.763 57.202 58.000 -0.058 0.000 1.049 416 F CB 1.927 40.889 39.000 -0.064 0.000 1.139 416 F HN 0.450 nan 8.300 nan 0.000 0.479 417 V N -0.470 119.525 119.914 0.136 0.000 3.160 417 V HA 0.622 4.745 4.120 0.004 0.000 0.310 417 V C -1.207 174.942 176.094 0.093 0.000 1.181 417 V CA -1.100 61.257 62.300 0.096 0.000 1.047 417 V CB 2.310 34.170 31.823 0.061 0.000 1.068 417 V HN 0.661 nan 8.190 nan 0.000 0.441 418 N N 1.224 119.969 118.700 0.076 0.000 2.501 418 N HA 0.362 5.105 4.740 0.004 0.000 0.245 418 N C -0.326 175.221 175.510 0.062 0.000 0.974 418 N CA -0.268 52.822 53.050 0.066 0.000 0.941 418 N CB 1.476 39.998 38.487 0.057 0.000 1.122 418 N HN 0.868 nan 8.380 nan 0.000 0.507 419 T N 3.272 117.862 114.554 0.061 0.000 2.867 419 T HA 0.130 4.482 4.350 0.004 0.000 0.297 419 T C -2.080 172.643 174.700 0.038 0.000 0.989 419 T CA -0.315 61.819 62.100 0.056 0.000 1.159 419 T CB 0.157 69.058 68.868 0.055 0.000 0.928 419 T HN 0.214 nan 8.240 nan 0.000 0.538 420 P HA 0.251 nan 4.420 nan 0.000 0.282 420 P C -1.900 175.380 177.300 -0.035 0.000 1.262 420 P CA -1.617 61.493 63.100 0.016 0.000 0.773 420 P CB 0.645 32.372 31.700 0.045 0.000 0.879 421 P HA -0.196 nan 4.420 nan 0.000 0.216 421 P C 1.237 178.464 177.300 -0.121 0.000 1.154 421 P CA 1.414 64.481 63.100 -0.056 0.000 0.865 421 P CB -0.073 31.607 31.700 -0.033 0.000 0.789 422 L N -1.579 119.515 121.223 -0.215 0.000 2.093 422 L HA -0.119 4.223 4.340 0.004 0.000 0.208 422 L C 2.335 178.813 176.870 -0.654 0.000 1.085 422 L CA 1.075 55.664 54.840 -0.419 0.000 0.755 422 L CB -1.025 40.677 42.059 -0.595 0.000 0.904 422 L HN -0.138 nan 8.230 nan 0.000 0.435 423 V N 0.111 119.651 119.914 -0.624 0.000 2.392 423 V HA -0.289 3.833 4.120 0.004 0.000 0.249 423 V C 2.639 178.706 176.094 -0.044 0.000 1.059 423 V CA 1.689 63.723 62.300 -0.443 0.000 1.051 423 V CB -0.651 31.148 31.823 -0.040 0.000 0.658 423 V HN 0.429 nan 8.190 nan 0.000 0.455 424 K N 0.477 120.850 120.400 -0.045 0.000 2.031 424 K HA -0.063 4.259 4.320 0.004 0.000 0.205 424 K C 2.090 178.689 176.600 -0.001 0.000 1.049 424 K CA 1.500 57.803 56.287 0.027 0.000 0.939 424 K CB -0.420 32.078 32.500 -0.004 0.000 0.717 424 K HN 0.445 nan 8.250 nan 0.000 0.438 425 L N -0.008 121.182 121.223 -0.056 0.000 2.079 425 L HA -0.184 4.158 4.340 0.004 0.000 0.210 425 L C 2.593 179.446 176.870 -0.029 0.000 1.081 425 L CA 1.308 56.123 54.840 -0.041 0.000 0.752 425 L CB -0.534 41.502 42.059 -0.038 0.000 0.896 425 L HN 0.413 nan 8.230 nan 0.000 0.433 426 W N 0.413 121.547 121.300 -0.278 0.000 2.380 426 W HA -0.238 4.424 4.660 0.004 0.000 0.317 426 W C 2.140 178.498 176.519 -0.268 0.000 1.196 426 W CA 1.295 58.450 57.345 -0.317 0.000 1.307 426 W CB -0.393 28.717 29.460 -0.583 0.000 1.157 426 W HN 0.098 nan 8.180 nan 0.000 0.483 427 Y N 1.255 121.491 120.300 -0.106 0.000 2.616 427 Y HA -0.139 4.413 4.550 0.004 0.000 0.296 427 Y C 2.633 178.442 175.900 -0.151 0.000 1.154 427 Y CA 1.657 59.665 58.100 -0.153 0.000 1.325 427 Y CB -0.995 37.485 38.460 0.035 0.000 1.007 427 Y HN 0.207 nan 8.280 nan 0.000 0.542 428 Q N -0.258 119.518 119.800 -0.039 0.000 2.297 428 Q HA -0.116 4.227 4.340 0.004 0.000 0.204 428 Q C 1.189 177.124 176.000 -0.108 0.000 0.962 428 Q CA 0.770 56.547 55.803 -0.045 0.000 0.879 428 Q CB -0.008 28.704 28.738 -0.044 0.000 0.947 428 Q HN 0.377 nan 8.270 nan 0.000 0.462 429 L N 1.419 122.505 121.223 -0.229 0.000 2.552 429 L HA 0.086 4.429 4.340 0.004 0.000 0.227 429 L C 0.657 177.385 176.870 -0.236 0.000 1.146 429 L CA 0.865 55.542 54.840 -0.272 0.000 0.858 429 L CB -0.577 41.202 42.059 -0.467 0.000 0.969 429 L HN 0.228 nan 8.230 nan 0.000 0.451 430 E N 1.263 121.354 120.200 -0.181 0.000 2.502 430 E HA -0.106 4.246 4.350 0.004 0.000 0.261 430 E C 0.448 177.015 176.600 -0.055 0.000 0.974 430 E CA 0.056 56.400 56.400 -0.093 0.000 0.936 430 E CB 0.461 30.158 29.700 -0.006 0.000 0.926 430 E HN 0.070 nan 8.360 nan 0.000 0.459 431 K N 3.357 123.735 120.400 -0.036 0.000 2.414 431 K HA 0.015 4.337 4.320 0.004 0.000 0.272 431 K C -0.556 176.045 176.600 0.001 0.000 0.993 431 K CA 0.292 56.568 56.287 -0.018 0.000 0.964 431 K CB 0.554 33.051 32.500 -0.006 0.000 0.925 431 K HN 0.493 nan 8.250 nan 0.000 0.487 432 E N 3.165 123.365 120.200 0.001 0.000 2.336 432 E HA 0.313 4.666 4.350 0.004 0.000 0.267 432 E C -2.393 174.213 176.600 0.011 0.000 0.906 432 E CA -2.261 54.145 56.400 0.010 0.000 0.781 432 E CB 1.334 31.036 29.700 0.005 0.000 1.261 432 E HN 0.543 nan 8.360 nan 0.000 0.436 433 P HA -0.067 nan 4.420 nan 0.000 0.268 433 P C 0.474 177.779 177.300 0.007 0.000 1.189 433 P CA 0.385 63.494 63.100 0.015 0.000 0.771 433 P CB 0.529 32.238 31.700 0.016 0.000 0.822 434 I N 0.971 121.545 120.570 0.007 0.000 2.226 434 I HA -0.203 3.969 4.170 0.004 0.000 0.245 434 I C 1.746 177.863 176.117 0.001 0.000 1.100 434 I CA 1.834 63.136 61.300 0.003 0.000 1.374 434 I CB -0.193 37.809 38.000 0.005 0.000 1.057 434 I HN 0.262 nan 8.210 nan 0.000 0.413 435 V N -4.014 115.900 119.914 0.002 0.000 3.305 435 V HA 0.684 4.807 4.120 0.004 0.000 0.247 435 V C 0.754 176.848 176.094 0.000 0.000 1.426 435 V CA 0.450 62.750 62.300 -0.001 0.000 1.162 435 V CB 0.247 32.070 31.823 -0.001 0.000 0.961 435 V HN 0.394 nan 8.190 nan 0.000 0.449 436 G N 0.054 108.857 108.800 0.003 0.000 2.553 436 G HA2 0.703 4.666 3.960 0.004 0.000 0.106 436 G HA3 0.703 4.666 3.960 0.004 0.000 0.106 436 G C -0.599 174.306 174.900 0.008 0.000 1.126 436 G CA 0.181 45.284 45.100 0.005 0.000 1.075 436 G HN 1.706 nan 8.290 nan 0.000 0.472 437 A N 0.000 122.823 122.820 0.006 0.000 2.254 437 A HA 0.000 4.322 4.320 0.004 0.000 0.244 437 A CA 0.000 52.040 52.037 0.005 0.000 0.836 437 A CB 0.000 19.008 19.000 0.013 0.000 0.831 437 A HN 0.000 nan 8.150 nan 0.000 0.486