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 1s1v_1_B DATA FIRST_RESID 6 DATA SEQUENCE ETVPVKLKPG MDGPKVKQWP LTEEKIKALV EICTEMEKEG KISKIGPENP DATA SEQUENCE YNTPVFAIKX XXSTKWRKLV DFRELNKRTQ DFWXXXXGIP HPAGIKKKKS DATA SEQUENCE VTVLDVGDAY FSVPLDEDFR KYTAFTIPSI NNETPGIRYQ YNVLPQGWKG DATA SEQUENCE SPAIFQSSMT KILEPFRKQN PDIVIYQYMD DLYVGSDLEI GQHRTKIEEL DATA SEQUENCE RQHLLRWXXX XXXXXXXXXX XXXXXXXELH PDKWTVQPIV LPEKDSWTVN DATA SEQUENCE DIQKLVGKLN WASQIYPGIK VRQLCKLLRG TKALTEVIPL TEEAELELAE DATA SEQUENCE NREILKEPVH GVYYDPSKDL IAEIQKQGQG QWTYQIYQEP FKNLKTGKYA DATA SEQUENCE RMRGAHTNDV KQLTEAVQKI TTESIVIWGK TPKFKLPIQK ETWETWWTEY DATA SEQUENCE WQATWIPEWE FVNTPPLVKL WYQLEKEPIV G 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 6 E HA 0.000 nan 4.350 nan 0.000 0.291 6 E C 0.000 176.623 176.600 0.038 0.000 1.382 6 E CA 0.000 56.422 56.400 0.036 0.000 0.976 6 E CB 0.000 29.717 29.700 0.028 0.000 0.812 7 T N -2.601 111.973 114.554 0.033 0.000 2.952 7 T HA 0.585 4.937 4.350 0.003 0.000 0.305 7 T C -0.877 173.838 174.700 0.025 0.000 1.064 7 T CA -0.738 61.382 62.100 0.033 0.000 1.008 7 T CB 1.494 70.387 68.868 0.041 0.000 1.078 7 T HN 0.231 nan 8.240 nan 0.000 0.459 8 V N 4.642 124.564 119.914 0.014 0.000 2.465 8 V HA 0.564 4.686 4.120 0.003 0.000 0.279 8 V C -2.070 174.034 176.094 0.018 0.000 1.045 8 V CA -2.372 59.934 62.300 0.010 0.000 0.938 8 V CB 1.002 32.817 31.823 -0.013 0.000 0.986 8 V HN 0.907 nan 8.190 nan 0.000 0.467 9 P HA 0.029 nan 4.420 nan 0.000 0.258 9 P C -0.544 176.776 177.300 0.033 0.000 1.214 9 P CA 0.308 63.433 63.100 0.041 0.000 0.872 9 P CB 0.253 31.981 31.700 0.048 0.000 0.890 10 V N 5.481 125.386 119.914 -0.015 0.000 2.385 10 V HA 0.218 4.340 4.120 0.003 0.000 0.269 10 V C 0.870 176.919 176.094 -0.075 0.000 1.043 10 V CA -0.139 62.094 62.300 -0.113 0.000 0.906 10 V CB 0.747 32.337 31.823 -0.389 0.000 0.995 10 V HN 0.412 nan 8.190 nan 0.000 0.467 11 K N 3.937 124.348 120.400 0.018 0.000 2.258 11 K HA 0.691 5.013 4.320 0.003 0.000 0.236 11 K C -0.628 176.033 176.600 0.101 0.000 1.008 11 K CA -0.894 55.469 56.287 0.127 0.000 0.869 11 K CB 2.023 34.572 32.500 0.081 0.000 1.171 11 K HN 0.417 nan 8.250 nan 0.000 0.447 12 L N 1.513 122.798 121.223 0.102 0.000 2.468 12 L HA 0.253 4.595 4.340 0.003 0.000 0.254 12 L C 0.502 177.345 176.870 -0.045 0.000 1.171 12 L CA -0.466 54.374 54.840 -0.000 0.000 0.809 12 L CB 0.422 42.385 42.059 -0.160 0.000 1.155 12 L HN 0.433 nan 8.230 nan 0.000 0.473 13 K N 0.932 121.286 120.400 -0.076 0.000 2.276 13 K HA 0.157 4.479 4.320 0.003 0.000 0.259 13 K C -2.273 174.294 176.600 -0.055 0.000 1.001 13 K CA -1.439 54.798 56.287 -0.084 0.000 0.927 13 K CB -0.163 32.282 32.500 -0.091 0.000 0.969 13 K HN 0.257 nan 8.250 nan 0.000 0.490 14 P HA -0.095 nan 4.420 nan 0.000 0.264 14 P C 0.330 177.618 177.300 -0.019 0.000 1.183 14 P CA 0.988 64.074 63.100 -0.023 0.000 0.763 14 P CB 0.356 32.044 31.700 -0.020 0.000 0.807 15 G N 2.190 110.986 108.800 -0.007 0.000 2.187 15 G HA2 -0.251 3.711 3.960 0.003 0.000 0.261 15 G HA3 -0.251 3.711 3.960 0.003 0.000 0.261 15 G C 0.065 174.959 174.900 -0.009 0.000 1.000 15 G CA -0.188 44.912 45.100 -0.001 0.000 0.718 15 G HN 0.399 nan 8.290 nan 0.000 0.519 16 M N 0.357 119.940 119.600 -0.030 0.000 2.268 16 M HA 0.461 4.943 4.480 0.003 0.000 0.344 16 M C 0.017 176.268 176.300 -0.081 0.000 1.106 16 M CA -0.876 54.392 55.300 -0.052 0.000 1.010 16 M CB 1.451 34.004 32.600 -0.077 0.000 1.649 16 M HN 0.226 nan 8.290 nan 0.000 0.443 17 D N 1.258 121.626 120.400 -0.055 0.000 2.437 17 D HA 0.621 5.263 4.640 0.003 0.000 0.259 17 D C 0.217 176.403 176.300 -0.189 0.000 1.118 17 D CA -0.059 53.919 54.000 -0.036 0.000 1.017 17 D CB 1.248 42.110 40.800 0.103 0.000 1.120 17 D HN 0.690 nan 8.370 nan 0.000 0.541 18 G N -0.143 108.483 108.800 -0.290 0.000 2.572 18 G HA2 0.390 4.351 3.960 0.003 0.000 0.261 18 G HA3 0.390 4.351 3.960 0.003 0.000 0.261 18 G C -2.233 172.613 174.900 -0.090 0.000 1.197 18 G CA -0.979 43.766 45.100 -0.591 0.000 0.870 18 G HN 0.490 nan 8.290 nan 0.000 0.548 19 P HA 0.216 nan 4.420 nan 0.000 0.271 19 P C -0.768 176.651 177.300 0.199 0.000 1.216 19 P CA -0.038 63.114 63.100 0.086 0.000 0.776 19 P CB 1.153 32.902 31.700 0.081 0.000 0.881 20 K N 1.640 122.140 120.400 0.165 0.000 3.278 20 K HA 0.245 4.566 4.320 0.003 0.000 0.200 20 K C -0.419 176.250 176.600 0.115 0.000 1.107 20 K CA -0.464 55.916 56.287 0.154 0.000 0.923 20 K CB 0.910 33.494 32.500 0.140 0.000 0.787 20 K HN 0.234 nan 8.250 nan 0.000 0.481 21 V N 2.345 122.329 119.914 0.117 0.000 2.614 21 V HA 0.090 4.212 4.120 0.003 0.000 0.291 21 V C 0.584 176.734 176.094 0.093 0.000 1.049 21 V CA -0.568 61.805 62.300 0.122 0.000 1.038 21 V CB 0.499 32.409 31.823 0.146 0.000 0.980 21 V HN 0.383 nan 8.190 nan 0.000 0.481 22 K N 3.319 123.783 120.400 0.107 0.000 2.144 22 K HA 0.451 4.773 4.320 0.003 0.000 0.270 22 K C -0.266 176.358 176.600 0.040 0.000 1.005 22 K CA -0.728 55.601 56.287 0.070 0.000 0.932 22 K CB 1.232 33.782 32.500 0.083 0.000 1.021 22 K HN 0.544 nan 8.250 nan 0.000 0.462 23 Q N 3.432 123.196 119.800 -0.061 0.000 2.293 23 Q HA 0.104 4.446 4.340 0.003 0.000 0.263 23 Q C -1.373 174.551 176.000 -0.127 0.000 1.002 23 Q CA -0.197 55.459 55.803 -0.245 0.000 0.910 23 Q CB 0.248 28.859 28.738 -0.211 0.000 1.185 23 Q HN 0.577 nan 8.270 nan 0.000 0.401 24 W N 4.697 126.031 121.300 0.057 0.000 2.184 24 W HA 0.562 5.224 4.660 0.003 0.000 0.338 24 W C -2.174 174.335 176.519 -0.017 0.000 1.257 24 W CA -2.565 54.789 57.345 0.016 0.000 1.243 24 W CB -0.636 28.834 29.460 0.015 0.000 1.122 24 W HN 0.536 nan 8.180 nan 0.000 0.585 25 P HA -0.027 nan 4.420 nan 0.000 0.264 25 P C -0.683 176.673 177.300 0.094 0.000 1.179 25 P CA 0.475 63.625 63.100 0.084 0.000 0.763 25 P CB 0.981 32.708 31.700 0.045 0.000 0.806 26 L N 1.885 123.115 121.223 0.012 0.000 2.341 26 L HA 0.398 4.740 4.340 0.003 0.000 0.267 26 L C 1.243 178.092 176.870 -0.035 0.000 1.009 26 L CA -0.911 53.926 54.840 -0.005 0.000 0.819 26 L CB 2.161 44.199 42.059 -0.036 0.000 1.323 26 L HN 0.402 nan 8.230 nan 0.000 0.425 27 T N -2.871 111.656 114.554 -0.045 0.000 2.860 27 T HA 0.057 4.409 4.350 0.003 0.000 0.299 27 T C 0.889 175.543 174.700 -0.077 0.000 1.045 27 T CA -0.291 61.781 62.100 -0.047 0.000 1.071 27 T CB 1.461 70.314 68.868 -0.026 0.000 0.985 27 T HN 0.777 nan 8.240 nan 0.000 0.537 28 E N 0.767 120.929 120.200 -0.062 0.000 2.033 28 E HA -0.243 4.109 4.350 0.003 0.000 0.199 28 E C 2.027 178.548 176.600 -0.133 0.000 1.011 28 E CA 1.769 58.123 56.400 -0.076 0.000 0.815 28 E CB -0.146 29.527 29.700 -0.045 0.000 0.755 28 E HN 0.871 nan 8.360 nan 0.000 0.451 29 E N 0.186 120.310 120.200 -0.127 0.000 2.068 29 E HA -0.297 4.054 4.350 0.003 0.000 0.207 29 E C 2.116 178.393 176.600 -0.538 0.000 1.032 29 E CA 1.887 58.155 56.400 -0.219 0.000 0.839 29 E CB -0.056 29.607 29.700 -0.062 0.000 0.758 29 E HN 0.208 nan 8.360 nan 0.000 0.457 30 K N -0.021 120.069 120.400 -0.517 0.000 2.103 30 K HA -0.148 4.174 4.320 0.003 0.000 0.207 30 K C 2.199 178.557 176.600 -0.404 0.000 1.048 30 K CA 1.216 57.146 56.287 -0.595 0.000 0.930 30 K CB -0.127 32.221 32.500 -0.253 0.000 0.716 30 K HN 0.244 nan 8.250 nan 0.000 0.444 31 I N 0.992 121.408 120.570 -0.258 0.000 2.233 31 I HA -0.243 3.929 4.170 0.003 0.000 0.243 31 I C 2.027 178.037 176.117 -0.179 0.000 1.093 31 I CA 1.187 62.384 61.300 -0.171 0.000 1.380 31 I CB -0.228 37.706 38.000 -0.110 0.000 1.067 31 I HN 0.098 nan 8.210 nan 0.000 0.413 32 K N 1.113 121.391 120.400 -0.203 0.000 2.152 32 K HA -0.166 4.156 4.320 0.003 0.000 0.206 32 K C 2.220 178.698 176.600 -0.204 0.000 1.048 32 K CA 1.510 57.696 56.287 -0.168 0.000 0.933 32 K CB -0.218 32.194 32.500 -0.146 0.000 0.721 32 K HN 0.332 nan 8.250 nan 0.000 0.447 33 A N 1.284 123.887 122.820 -0.361 0.000 1.855 33 A HA -0.103 4.219 4.320 0.003 0.000 0.215 33 A C 2.096 179.560 177.584 -0.199 0.000 1.191 33 A CA 1.095 52.908 52.037 -0.374 0.000 0.613 33 A CB -0.650 17.857 19.000 -0.822 0.000 0.829 33 A HN 0.149 nan 8.150 nan 0.000 0.442 34 L N -0.068 121.042 121.223 -0.189 0.000 2.127 34 L HA -0.189 4.153 4.340 0.003 0.000 0.211 34 L C 2.461 179.306 176.870 -0.042 0.000 1.089 34 L CA 0.993 55.776 54.840 -0.093 0.000 0.757 34 L CB -0.555 41.463 42.059 -0.069 0.000 0.899 34 L HN 0.267 nan 8.230 nan 0.000 0.434 35 V N -0.541 119.347 119.914 -0.044 0.000 2.307 35 V HA -0.257 3.864 4.120 0.003 0.000 0.245 35 V C 2.345 178.433 176.094 -0.010 0.000 1.045 35 V CA 1.773 64.073 62.300 0.000 0.000 1.024 35 V CB -0.489 31.326 31.823 -0.013 0.000 0.651 35 V HN 0.440 nan 8.190 nan 0.000 0.449 36 E N 0.052 120.231 120.200 -0.034 0.000 2.051 36 E HA -0.168 4.184 4.350 0.003 0.000 0.192 36 E C 2.210 178.796 176.600 -0.022 0.000 0.991 36 E CA 1.534 57.920 56.400 -0.023 0.000 0.799 36 E CB -0.212 29.473 29.700 -0.025 0.000 0.748 36 E HN 0.548 nan 8.360 nan 0.000 0.449 37 I N 0.597 121.148 120.570 -0.031 0.000 2.361 37 I HA -0.311 3.861 4.170 0.003 0.000 0.251 37 I C 2.336 178.421 176.117 -0.052 0.000 1.133 37 I CA 0.628 61.912 61.300 -0.026 0.000 1.413 37 I CB -0.202 37.784 38.000 -0.023 0.000 1.073 37 I HN 0.263 nan 8.210 nan 0.000 0.424 38 C N 0.306 119.556 119.300 -0.085 0.000 2.505 38 C HA -0.092 4.370 4.460 0.003 0.000 0.279 38 C C 3.151 178.043 174.990 -0.163 0.000 1.316 38 C CA 1.358 60.251 59.018 -0.208 0.000 1.720 38 C CB -0.984 26.567 27.740 -0.315 0.000 2.050 38 C HN 0.612 nan 8.230 nan 0.000 0.493 39 T N -0.362 114.171 114.554 -0.036 0.000 2.684 39 T HA -0.207 4.144 4.350 0.003 0.000 0.267 39 T C 1.553 176.250 174.700 -0.005 0.000 1.036 39 T CA 1.577 63.687 62.100 0.016 0.000 1.148 39 T CB -0.408 68.476 68.868 0.026 0.000 0.863 39 T HN 0.500 nan 8.240 nan 0.000 0.436 40 E N 1.427 121.620 120.200 -0.011 0.000 2.019 40 E HA -0.163 4.189 4.350 0.003 0.000 0.208 40 E C 2.302 178.904 176.600 0.003 0.000 1.030 40 E CA 1.870 58.270 56.400 -0.000 0.000 0.856 40 E CB -0.565 29.135 29.700 0.001 0.000 0.781 40 E HN 0.608 nan 8.360 nan 0.000 0.471 41 M N 0.449 120.049 119.600 -0.001 0.000 2.192 41 M HA -0.238 4.244 4.480 0.003 0.000 0.259 41 M C 2.269 178.553 176.300 -0.026 0.000 1.071 41 M CA 1.509 56.821 55.300 0.021 0.000 1.082 41 M CB -0.395 32.209 32.600 0.006 0.000 1.373 41 M HN 0.175 nan 8.290 nan 0.000 0.408 42 E N 0.969 121.134 120.200 -0.060 0.000 2.031 42 E HA -0.220 4.132 4.350 0.003 0.000 0.193 42 E C 1.886 178.496 176.600 0.015 0.000 0.994 42 E CA 1.479 57.869 56.400 -0.017 0.000 0.800 42 E CB 0.112 29.843 29.700 0.052 0.000 0.752 42 E HN 0.474 nan 8.360 nan 0.000 0.447 43 K N 0.408 120.819 120.400 0.019 0.000 2.009 43 K HA -0.171 4.151 4.320 0.003 0.000 0.210 43 K C 1.964 178.581 176.600 0.028 0.000 1.049 43 K CA 1.733 58.034 56.287 0.023 0.000 0.929 43 K CB -0.148 32.364 32.500 0.021 0.000 0.714 43 K HN 0.169 nan 8.250 nan 0.000 0.440 44 E N -0.218 120.004 120.200 0.036 0.000 2.533 44 E HA -0.073 4.279 4.350 0.003 0.000 0.203 44 E C 0.816 177.451 176.600 0.057 0.000 1.101 44 E CA 0.364 56.797 56.400 0.054 0.000 0.894 44 E CB -0.130 29.618 29.700 0.079 0.000 0.843 44 E HN 0.556 nan 8.360 nan 0.000 0.552 45 G N 1.300 110.122 108.800 0.036 0.000 2.168 45 G HA2 -0.405 3.557 3.960 0.003 0.000 0.263 45 G HA3 -0.405 3.557 3.960 0.003 0.000 0.263 45 G C 0.911 175.821 174.900 0.017 0.000 0.977 45 G CA 1.007 46.123 45.100 0.028 0.000 0.659 45 G HN 0.284 nan 8.290 nan 0.000 0.533 46 K N -0.172 120.234 120.400 0.010 0.000 2.097 46 K HA 0.260 4.582 4.320 0.003 0.000 0.205 46 K C 1.537 178.053 176.600 -0.140 0.000 1.050 46 K CA 1.513 57.776 56.287 -0.041 0.000 0.938 46 K CB 0.051 32.531 32.500 -0.034 0.000 0.718 46 K HN 0.864 nan 8.250 nan 0.000 0.442 47 I N -3.468 116.998 120.570 -0.173 0.000 2.828 47 I HA 0.483 4.655 4.170 0.003 0.000 0.302 47 I C -1.134 174.964 176.117 -0.032 0.000 1.101 47 I CA -0.919 60.253 61.300 -0.213 0.000 1.031 47 I CB 2.716 40.463 38.000 -0.421 0.000 1.231 47 I HN -0.293 nan 8.210 nan 0.000 0.427 48 S N 2.888 118.617 115.700 0.048 0.000 2.538 48 S HA 0.439 4.911 4.470 0.003 0.000 0.288 48 S C -0.712 173.928 174.600 0.068 0.000 1.108 48 S CA -0.947 57.301 58.200 0.081 0.000 0.971 48 S CB 1.877 65.084 63.200 0.011 0.000 1.041 48 S HN 0.543 nan 8.310 nan 0.000 0.483 49 K N 2.166 122.545 120.400 -0.035 0.000 2.414 49 K HA 0.293 4.615 4.320 0.003 0.000 0.272 49 K C 0.052 176.524 176.600 -0.213 0.000 0.993 49 K CA 0.200 56.303 56.287 -0.307 0.000 0.964 49 K CB 0.159 32.462 32.500 -0.328 0.000 0.925 49 K HN 0.648 nan 8.250 nan 0.000 0.487 50 I N -2.235 118.176 120.570 -0.264 0.000 2.892 50 I HA 0.559 4.731 4.170 0.003 0.000 0.306 50 I C 0.286 176.297 176.117 -0.177 0.000 1.078 50 I CA -1.093 60.097 61.300 -0.183 0.000 1.032 50 I CB 1.930 39.832 38.000 -0.163 0.000 1.229 50 I HN 0.555 nan 8.210 nan 0.000 0.435 51 G N 1.730 110.448 108.800 -0.136 0.000 2.535 51 G HA2 0.486 4.448 3.960 0.003 0.000 0.282 51 G HA3 0.486 4.448 3.960 0.003 0.000 0.282 51 G C -1.827 172.999 174.900 -0.123 0.000 1.350 51 G CA -0.985 44.041 45.100 -0.123 0.000 1.039 51 G HN 0.642 nan 8.290 nan 0.000 0.509 52 P HA 0.049 nan 4.420 nan 0.000 0.245 52 P C 1.115 178.349 177.300 -0.110 0.000 1.203 52 P CA 0.518 63.555 63.100 -0.106 0.000 0.792 52 P CB 0.437 32.083 31.700 -0.090 0.000 0.997 53 E N -0.089 120.047 120.200 -0.106 0.000 2.472 53 E HA -0.100 4.252 4.350 0.003 0.000 0.200 53 E C 0.330 176.842 176.600 -0.147 0.000 1.046 53 E CA 0.450 56.784 56.400 -0.111 0.000 0.871 53 E CB -0.940 28.705 29.700 -0.091 0.000 0.806 53 E HN 0.151 nan 8.360 nan 0.000 0.533 54 N N 2.148 120.755 118.700 -0.154 0.000 2.485 54 N HA 0.108 4.850 4.740 0.003 0.000 0.243 54 N C -1.774 173.601 175.510 -0.225 0.000 0.987 54 N CA -1.792 51.142 53.050 -0.192 0.000 0.940 54 N CB 1.588 40.001 38.487 -0.122 0.000 1.122 54 N HN -0.094 nan 8.380 nan 0.000 0.509 55 P HA 0.044 nan 4.420 nan 0.000 0.245 55 P C -0.287 176.863 177.300 -0.250 0.000 1.203 55 P CA 0.279 63.185 63.100 -0.324 0.000 0.792 55 P CB 0.246 31.721 31.700 -0.375 0.000 0.997 56 Y N 1.005 121.308 120.300 0.005 0.000 2.326 56 Y HA 0.422 4.974 4.550 0.003 0.000 0.333 56 Y C 1.247 177.161 175.900 0.024 0.000 1.240 56 Y CA -0.326 57.795 58.100 0.034 0.000 1.365 56 Y CB 0.148 38.651 38.460 0.071 0.000 1.289 56 Y HN -0.050 nan 8.280 nan 0.000 0.548 57 N N -0.557 118.275 118.700 0.219 0.000 2.636 57 N HA 0.340 5.082 4.740 0.003 0.000 0.261 57 N C -1.936 173.648 175.510 0.123 0.000 1.195 57 N CA -0.342 52.790 53.050 0.136 0.000 0.902 57 N CB 2.134 40.663 38.487 0.071 0.000 1.627 57 N HN 0.640 nan 8.380 nan 0.000 0.491 58 T N 2.256 116.868 114.554 0.097 0.000 2.916 58 T HA 0.512 4.864 4.350 0.003 0.000 0.298 58 T C -2.794 171.862 174.700 -0.073 0.000 1.031 58 T CA -0.845 61.266 62.100 0.017 0.000 0.993 58 T CB 2.229 71.071 68.868 -0.043 0.000 1.045 58 T HN 0.312 nan 8.240 nan 0.000 0.454 59 P HA 0.435 nan 4.420 nan 0.000 0.271 59 P C -1.082 176.039 177.300 -0.300 0.000 1.218 59 P CA -0.410 62.484 63.100 -0.344 0.000 0.780 59 P CB 0.743 32.133 31.700 -0.517 0.000 0.901 60 V N 3.885 123.612 119.914 -0.313 0.000 3.147 60 V HA 0.859 4.981 4.120 0.003 0.000 0.306 60 V C -1.617 174.411 176.094 -0.110 0.000 1.209 60 V CA -0.586 61.512 62.300 -0.336 0.000 1.023 60 V CB 1.427 33.011 31.823 -0.399 0.000 1.059 60 V HN 0.601 nan 8.190 nan 0.000 0.435 61 F N 2.204 122.066 119.950 -0.148 0.000 3.122 61 F HA 0.962 5.491 4.527 0.004 0.000 0.325 61 F C -0.672 175.109 175.800 -0.032 0.000 1.162 61 F CA -0.635 57.313 58.000 -0.087 0.000 0.876 61 F CB 0.870 39.862 39.000 -0.014 0.000 1.429 61 F HN 0.809 nan 8.300 nan 0.000 0.484 62 A N 1.158 124.128 122.820 0.251 0.000 2.350 62 A HA 0.916 5.238 4.320 0.003 0.000 0.324 62 A C -0.782 177.079 177.584 0.461 0.000 1.118 62 A CA -0.761 51.429 52.037 0.256 0.000 0.783 62 A CB 1.028 20.101 19.000 0.123 0.000 1.236 62 A HN 1.091 nan 8.150 nan 0.000 0.457 63 I N -1.636 119.169 120.570 0.391 0.000 3.206 63 I HA 0.720 4.892 4.170 0.003 0.000 0.313 63 I C -0.676 175.487 176.117 0.075 0.000 1.103 63 I CA -1.225 60.230 61.300 0.258 0.000 0.985 63 I CB 1.962 40.087 38.000 0.209 0.000 1.240 63 I HN 0.350 nan 8.210 nan 0.000 0.464 69 T N -1.497 112.971 114.554 -0.143 0.000 3.001 69 T HA 0.297 4.649 4.350 0.003 0.000 0.251 69 T C 0.254 174.854 174.700 -0.167 0.000 1.040 69 T CA 0.044 62.046 62.100 -0.162 0.000 0.985 69 T CB -0.036 68.801 68.868 -0.051 0.000 1.011 69 T HN 0.168 nan 8.240 nan 0.000 0.509 70 K N 1.413 121.747 120.400 -0.110 0.000 2.237 70 K HA 0.336 4.658 4.320 0.003 0.000 0.270 70 K C -1.016 175.545 176.600 -0.065 0.000 1.015 70 K CA -0.293 55.996 56.287 0.004 0.000 0.949 70 K CB 0.579 33.082 32.500 0.005 0.000 0.976 70 K HN 0.387 nan 8.250 nan 0.000 0.472 71 W N 1.379 122.662 121.300 -0.028 0.000 2.627 71 W HA 0.434 5.095 4.660 0.002 0.000 0.339 71 W C 0.616 177.115 176.519 -0.034 0.000 1.058 71 W CA -0.643 56.687 57.345 -0.026 0.000 1.223 71 W CB 0.872 30.320 29.460 -0.020 0.000 1.389 71 W HN 0.414 nan 8.180 nan 0.000 0.541 72 R N 2.261 122.887 120.500 0.211 0.000 2.598 72 R HA 0.380 4.722 4.340 0.003 0.000 0.279 72 R C -0.378 175.971 176.300 0.081 0.000 0.984 72 R CA -0.823 55.336 56.100 0.099 0.000 0.999 72 R CB 1.103 31.430 30.300 0.044 0.000 1.114 72 R HN 0.341 nan 8.270 nan 0.000 0.493 73 K N 4.223 124.631 120.400 0.013 0.000 2.253 73 K HA 0.194 4.516 4.320 0.003 0.000 0.277 73 K C -1.409 175.099 176.600 -0.153 0.000 1.053 73 K CA -0.586 55.656 56.287 -0.075 0.000 0.892 73 K CB 0.857 33.312 32.500 -0.075 0.000 1.102 73 K HN 0.324 nan 8.250 nan 0.000 0.469 74 L N 5.768 126.779 121.223 -0.353 0.000 2.305 74 L HA 0.352 4.693 4.340 0.003 0.000 0.284 74 L C -1.198 175.171 176.870 -0.835 0.000 1.013 74 L CA -0.596 53.931 54.840 -0.522 0.000 0.819 74 L CB 1.624 43.341 42.059 -0.571 0.000 1.227 74 L HN 0.265 nan 8.230 nan 0.000 0.417 75 V N 3.770 123.375 119.914 -0.515 0.000 2.483 75 V HA 0.367 4.488 4.120 0.003 0.000 0.295 75 V C -0.473 175.364 176.094 -0.428 0.000 1.035 75 V CA -0.688 61.247 62.300 -0.608 0.000 0.896 75 V CB 1.671 33.034 31.823 -0.767 0.000 0.986 75 V HN 0.708 nan 8.190 nan 0.000 0.447 76 D N 2.985 123.199 120.400 -0.309 0.000 2.518 76 D HA 0.276 4.917 4.640 0.003 0.000 0.230 76 D C 0.244 176.512 176.300 -0.053 0.000 1.138 76 D CA -0.316 53.697 54.000 0.023 0.000 0.964 76 D CB 0.091 41.117 40.800 0.377 0.000 1.011 76 D HN 0.425 nan 8.370 nan 0.000 0.517 77 F N 1.515 121.545 119.950 0.133 0.000 2.725 77 F HA 0.211 4.740 4.527 0.003 0.000 0.303 77 F C 2.201 178.085 175.800 0.139 0.000 1.167 77 F CA -0.377 57.704 58.000 0.134 0.000 1.403 77 F CB 0.180 39.281 39.000 0.168 0.000 1.077 77 F HN 0.145 nan 8.300 nan 0.000 0.537 78 R N 0.491 121.137 120.500 0.244 0.000 2.112 78 R HA -0.194 4.147 4.340 0.003 0.000 0.242 78 R C 2.061 178.443 176.300 0.135 0.000 1.137 78 R CA 1.712 57.903 56.100 0.152 0.000 0.944 78 R CB -0.266 30.060 30.300 0.043 0.000 0.857 78 R HN 0.272 nan 8.270 nan 0.000 0.435 79 E N 0.486 120.766 120.200 0.134 0.000 2.106 79 E HA -0.174 4.178 4.350 0.003 0.000 0.192 79 E C 1.984 178.657 176.600 0.121 0.000 0.984 79 E CA 0.774 57.239 56.400 0.107 0.000 0.806 79 E CB -0.170 29.591 29.700 0.103 0.000 0.750 79 E HN 0.135 nan 8.360 nan 0.000 0.458 80 L N 2.033 123.376 121.223 0.199 0.000 2.005 80 L HA -0.120 4.221 4.340 0.003 0.000 0.207 80 L C 1.621 178.635 176.870 0.239 0.000 1.072 80 L CA 1.699 56.661 54.840 0.204 0.000 0.744 80 L CB -0.944 41.301 42.059 0.310 0.000 0.895 80 L HN -0.037 nan 8.230 nan 0.000 0.433 81 N N 0.431 119.306 118.700 0.292 0.000 2.060 81 N HA -0.234 4.507 4.740 0.003 0.000 0.195 81 N C 1.715 177.273 175.510 0.081 0.000 1.028 81 N CA 1.738 54.906 53.050 0.197 0.000 0.861 81 N CB -0.318 38.267 38.487 0.164 0.000 1.029 81 N HN 0.463 nan 8.380 nan 0.000 0.428 82 K N 0.596 121.037 120.400 0.069 0.000 2.103 82 K HA -0.075 4.246 4.320 0.003 0.000 0.207 82 K C 1.707 178.303 176.600 -0.007 0.000 1.048 82 K CA 1.043 57.341 56.287 0.018 0.000 0.930 82 K CB -0.107 32.404 32.500 0.019 0.000 0.716 82 K HN 0.324 nan 8.250 nan 0.000 0.444 83 R N 0.344 120.851 120.500 0.011 0.000 2.300 83 R HA 0.074 4.416 4.340 0.003 0.000 0.199 83 R C 0.344 176.634 176.300 -0.016 0.000 0.920 83 R CA 0.171 56.256 56.100 -0.025 0.000 1.046 83 R CB 0.270 30.535 30.300 -0.058 0.000 0.984 83 R HN -0.034 nan 8.270 nan 0.000 0.493 84 T N 3.048 117.631 114.554 0.047 0.000 2.832 84 T HA 0.016 4.367 4.350 0.003 0.000 0.296 84 T C 0.169 174.757 174.700 -0.186 0.000 0.968 84 T CA -0.369 61.776 62.100 0.074 0.000 1.107 84 T CB 1.147 70.188 68.868 0.288 0.000 0.916 84 T HN 0.252 nan 8.240 nan 0.000 0.517 85 Q N 2.946 122.592 119.800 -0.256 0.000 2.352 85 Q HA -0.035 4.307 4.340 0.003 0.000 0.326 85 Q C -0.874 174.563 176.000 -0.939 0.000 1.135 85 Q CA -0.015 55.510 55.803 -0.463 0.000 1.000 85 Q CB 0.411 28.914 28.738 -0.392 0.000 1.237 85 Q HN 0.436 nan 8.270 nan 0.000 0.409 86 D N 1.604 121.531 120.400 -0.789 0.000 2.329 86 D HA 0.211 4.852 4.640 0.003 0.000 0.246 86 D C -0.673 174.930 176.300 -1.161 0.000 1.111 86 D CA -0.185 53.258 54.000 -0.929 0.000 0.941 86 D CB 0.380 40.855 40.800 -0.543 0.000 1.169 86 D HN 0.516 nan 8.370 nan 0.000 0.441 87 F N 0.179 119.747 119.950 -0.635 0.000 2.893 87 F HA 0.330 4.858 4.527 0.003 0.000 0.340 87 F C -0.095 175.558 175.800 -0.245 0.000 1.300 87 F CA -0.882 56.842 58.000 -0.460 0.000 1.227 87 F CB -0.155 38.572 39.000 -0.456 0.000 1.044 87 F HN 0.181 nan 8.300 nan 0.000 0.512 94 I N 0.120 120.903 120.570 0.354 0.000 2.433 94 I HA 0.684 4.856 4.170 0.003 0.000 0.292 94 I C -2.102 174.190 176.117 0.291 0.000 1.001 94 I CA -2.155 59.310 61.300 0.276 0.000 1.119 94 I CB 2.087 40.247 38.000 0.267 0.000 1.289 94 I HN 0.372 nan 8.210 nan 0.000 0.438 95 P HA 0.015 nan 4.420 nan 0.000 0.271 95 P C -0.944 176.387 177.300 0.052 0.000 1.233 95 P CA 0.096 63.239 63.100 0.072 0.000 0.789 95 P CB 0.384 32.068 31.700 -0.027 0.000 0.951 96 H N 2.462 121.465 119.070 -0.111 0.000 2.878 96 H HA 0.197 4.755 4.556 0.003 0.000 0.290 96 H C -1.744 173.431 175.328 -0.254 0.000 1.065 96 H CA -1.824 54.024 56.048 -0.334 0.000 1.477 96 H CB -0.181 29.397 29.762 -0.307 0.000 1.484 96 H HN 0.164 nan 8.280 nan 0.000 0.504 97 P HA 0.075 nan 4.420 nan 0.000 0.271 97 P C 0.380 177.212 177.300 -0.780 0.000 1.380 97 P CA -0.079 62.699 63.100 -0.537 0.000 0.992 97 P CB 0.511 32.031 31.700 -0.300 0.000 1.230 98 A N 3.800 126.284 122.820 -0.560 0.000 2.255 98 A HA -0.132 4.190 4.320 0.003 0.000 0.218 98 A C 2.087 179.517 177.584 -0.257 0.000 1.175 98 A CA 1.844 53.666 52.037 -0.357 0.000 0.682 98 A CB -1.064 17.850 19.000 -0.143 0.000 0.784 98 A HN 0.558 nan 8.150 nan 0.000 0.482 99 G N -0.781 107.861 108.800 -0.262 0.000 2.595 99 G HA2 0.088 4.050 3.960 0.003 0.000 0.213 99 G HA3 0.088 4.050 3.960 0.003 0.000 0.213 99 G C 1.261 176.072 174.900 -0.149 0.000 1.141 99 G CA 0.687 45.690 45.100 -0.163 0.000 0.806 99 G HN 0.475 nan 8.290 nan 0.000 0.530 100 I N 1.947 122.403 120.570 -0.190 0.000 2.423 100 I HA -0.123 4.048 4.170 0.003 0.000 0.254 100 I C 2.651 178.703 176.117 -0.107 0.000 1.151 100 I CA 1.457 62.698 61.300 -0.098 0.000 1.421 100 I CB -0.114 37.857 38.000 -0.048 0.000 1.079 100 I HN 0.328 nan 8.210 nan 0.000 0.431 101 K N 0.196 120.517 120.400 -0.132 0.000 2.217 101 K HA -0.071 4.251 4.320 0.003 0.000 0.202 101 K C 0.760 177.236 176.600 -0.206 0.000 1.051 101 K CA 1.035 57.219 56.287 -0.171 0.000 0.952 101 K CB -0.366 32.052 32.500 -0.137 0.000 0.736 101 K HN 0.179 nan 8.250 nan 0.000 0.453 102 K N 1.694 122.003 120.400 -0.151 0.000 2.291 102 K HA 0.236 4.558 4.320 0.003 0.000 0.242 102 K C -0.993 175.537 176.600 -0.117 0.000 1.098 102 K CA -0.311 55.897 56.287 -0.132 0.000 1.036 102 K CB 0.747 33.191 32.500 -0.093 0.000 1.655 102 K HN -0.054 nan 8.250 nan 0.000 0.432 103 K N 1.786 122.100 120.400 -0.143 0.000 2.588 103 K HA 0.149 4.471 4.320 0.003 0.000 0.250 103 K C 0.215 176.735 176.600 -0.135 0.000 0.972 103 K CA -0.521 55.698 56.287 -0.113 0.000 0.821 103 K CB 1.708 34.154 32.500 -0.089 0.000 1.249 103 K HN 0.174 nan 8.250 nan 0.000 0.442 104 K N 0.556 120.897 120.400 -0.099 0.000 2.127 104 K HA -0.117 4.205 4.320 0.003 0.000 0.212 104 K C 0.240 176.797 176.600 -0.072 0.000 1.050 104 K CA 1.451 57.694 56.287 -0.074 0.000 0.929 104 K CB 0.017 32.485 32.500 -0.053 0.000 0.715 104 K HN 0.397 nan 8.250 nan 0.000 0.457 105 S N -0.472 115.113 115.700 -0.192 0.000 2.536 105 S HA 0.416 4.887 4.470 0.003 0.000 0.271 105 S C -1.133 173.300 174.600 -0.278 0.000 1.134 105 S CA -0.957 57.044 58.200 -0.332 0.000 0.897 105 S CB 2.760 65.655 63.200 -0.508 0.000 1.094 105 S HN -0.091 nan 8.310 nan 0.000 0.473 106 V N 2.205 122.010 119.914 -0.181 0.000 2.656 106 V HA 0.695 4.816 4.120 0.003 0.000 0.307 106 V C -0.394 175.762 176.094 0.104 0.000 1.051 106 V CA -0.448 61.867 62.300 0.025 0.000 0.893 106 V CB 2.260 34.113 31.823 0.049 0.000 0.999 106 V HN 0.927 nan 8.190 nan 0.000 0.426 107 T N 3.429 118.098 114.554 0.191 0.000 2.863 107 T HA 0.663 5.015 4.350 0.003 0.000 0.285 107 T C -0.540 174.210 174.700 0.084 0.000 1.009 107 T CA -0.435 61.748 62.100 0.139 0.000 0.989 107 T CB 1.921 70.865 68.868 0.126 0.000 1.004 107 T HN 0.388 nan 8.240 nan 0.000 0.455 108 V N 3.642 123.569 119.914 0.022 0.000 2.547 108 V HA 0.593 4.715 4.120 0.003 0.000 0.299 108 V C -0.344 175.659 176.094 -0.152 0.000 1.040 108 V CA -0.896 61.314 62.300 -0.151 0.000 0.913 108 V CB 1.468 33.179 31.823 -0.187 0.000 0.992 108 V HN 0.684 nan 8.190 nan 0.000 0.449 109 L N 2.472 123.566 121.223 -0.214 0.000 2.365 109 L HA 0.538 4.880 4.340 0.003 0.000 0.273 109 L C -0.770 176.000 176.870 -0.166 0.000 1.000 109 L CA -0.603 54.138 54.840 -0.165 0.000 0.819 109 L CB 2.176 44.139 42.059 -0.160 0.000 1.284 109 L HN 0.601 nan 8.230 nan 0.000 0.418 110 D N 2.172 122.491 120.400 -0.135 0.000 2.380 110 D HA 0.228 4.870 4.640 0.003 0.000 0.230 110 D C 0.355 176.566 176.300 -0.148 0.000 1.154 110 D CA -0.212 53.715 54.000 -0.122 0.000 0.859 110 D CB 1.577 42.316 40.800 -0.102 0.000 1.045 110 D HN 0.287 nan 8.370 nan 0.000 0.495 111 V N 1.930 121.737 119.914 -0.178 0.000 3.176 111 V HA 0.433 4.555 4.120 0.003 0.000 0.332 111 V C 1.654 177.516 176.094 -0.386 0.000 1.414 111 V CA 0.330 62.474 62.300 -0.261 0.000 1.133 111 V CB 0.404 32.064 31.823 -0.271 0.000 1.088 111 V HN 0.430 nan 8.190 nan 0.000 0.473 112 G N 1.510 110.169 108.800 -0.235 0.000 2.462 112 G HA2 -0.248 3.714 3.960 0.003 0.000 0.220 112 G HA3 -0.248 3.714 3.960 0.003 0.000 0.220 112 G C 0.828 175.636 174.900 -0.153 0.000 1.121 112 G CA 1.385 46.392 45.100 -0.155 0.000 0.758 112 G HN 0.622 nan 8.290 nan 0.000 0.559 113 D N 1.214 121.494 120.400 -0.201 0.000 2.182 113 D HA -0.011 4.631 4.640 0.003 0.000 0.201 113 D C 2.681 178.879 176.300 -0.169 0.000 0.986 113 D CA 1.144 55.012 54.000 -0.220 0.000 0.847 113 D CB -0.294 40.350 40.800 -0.259 0.000 0.942 113 D HN 0.347 nan 8.370 nan 0.000 0.467 114 A N 0.704 123.269 122.820 -0.425 0.000 1.896 114 A HA -0.296 4.026 4.320 0.003 0.000 0.220 114 A C 1.848 179.089 177.584 -0.571 0.000 1.206 114 A CA 1.670 53.332 52.037 -0.624 0.000 0.647 114 A CB -1.420 16.863 19.000 -1.196 0.000 0.828 114 A HN 0.326 nan 8.150 nan 0.000 0.455 115 Y N -1.360 118.678 120.300 -0.437 0.000 2.315 115 Y HA -0.178 4.374 4.550 0.003 0.000 0.288 115 Y C 1.995 177.899 175.900 0.008 0.000 1.154 115 Y CA 0.680 58.633 58.100 -0.246 0.000 1.229 115 Y CB -1.175 37.174 38.460 -0.185 0.000 0.980 115 Y HN 0.305 nan 8.280 nan 0.000 0.540 116 F N -0.031 119.954 119.950 0.058 0.000 2.346 116 F HA -0.257 4.272 4.527 0.003 0.000 0.301 116 F C 2.240 178.100 175.800 0.100 0.000 1.070 116 F CA 1.298 59.356 58.000 0.096 0.000 1.407 116 F CB -0.672 38.366 39.000 0.063 0.000 1.072 116 F HN -0.022 nan 8.300 nan 0.000 0.543 117 S N -0.632 115.218 115.700 0.249 0.000 2.317 117 S HA -0.024 4.448 4.470 0.003 0.000 0.212 117 S C 0.872 175.579 174.600 0.179 0.000 1.030 117 S CA 0.236 58.561 58.200 0.208 0.000 0.970 117 S CB -0.580 62.758 63.200 0.229 0.000 0.928 117 S HN -0.081 nan 8.310 nan 0.000 0.451 118 V N 5.561 125.600 119.914 0.210 0.000 2.720 118 V HA 0.073 4.194 4.120 0.003 0.000 0.307 118 V C -1.895 174.273 176.094 0.123 0.000 1.071 118 V CA -0.825 61.584 62.300 0.181 0.000 1.199 118 V CB -0.340 31.627 31.823 0.240 0.000 0.900 118 V HN 0.345 nan 8.190 nan 0.000 0.494 119 P HA 0.381 nan 4.420 nan 0.000 0.279 119 P C -0.978 176.361 177.300 0.066 0.000 1.252 119 P CA -0.628 62.516 63.100 0.074 0.000 0.811 119 P CB 1.604 33.343 31.700 0.065 0.000 1.035 120 L N 1.349 122.605 121.223 0.055 0.000 2.329 120 L HA 0.442 4.783 4.340 0.003 0.000 0.279 120 L C -0.254 176.651 176.870 0.060 0.000 1.014 120 L CA -0.632 54.237 54.840 0.049 0.000 0.814 120 L CB 0.906 42.975 42.059 0.016 0.000 1.257 120 L HN 0.242 nan 8.230 nan 0.000 0.424 121 D N 2.695 123.134 120.400 0.065 0.000 2.570 121 D HA -0.115 4.527 4.640 0.003 0.000 0.243 121 D C 1.248 177.606 176.300 0.097 0.000 1.171 121 D CA 1.204 55.251 54.000 0.077 0.000 0.879 121 D CB 0.878 41.725 40.800 0.079 0.000 1.143 121 D HN 0.766 nan 8.370 nan 0.000 0.511 122 E N 2.222 122.460 120.200 0.063 0.000 2.130 122 E HA -0.304 4.048 4.350 0.003 0.000 0.196 122 E C 0.797 177.416 176.600 0.031 0.000 0.998 122 E CA 1.583 58.008 56.400 0.041 0.000 0.806 122 E CB -0.223 29.491 29.700 0.024 0.000 0.738 122 E HN 0.557 nan 8.360 nan 0.000 0.459 123 D N -0.417 120.017 120.400 0.057 0.000 2.351 123 D HA -0.094 4.548 4.640 0.003 0.000 0.216 123 D C 1.079 177.402 176.300 0.038 0.000 0.968 123 D CA 0.784 54.808 54.000 0.040 0.000 0.899 123 D CB -0.114 40.734 40.800 0.080 0.000 0.907 123 D HN 0.283 nan 8.370 nan 0.000 0.514 124 F N 0.401 120.310 119.950 -0.069 0.000 2.678 124 F HA 0.254 4.783 4.527 0.003 0.000 0.291 124 F C 1.793 177.505 175.800 -0.146 0.000 1.123 124 F CA -0.060 57.914 58.000 -0.043 0.000 1.395 124 F CB 0.277 39.299 39.000 0.037 0.000 1.121 124 F HN -0.297 nan 8.300 nan 0.000 0.592 125 R N 1.343 121.800 120.500 -0.072 0.000 2.103 125 R HA -0.234 4.108 4.340 0.003 0.000 0.242 125 R C 2.283 178.456 176.300 -0.212 0.000 1.142 125 R CA 2.231 58.264 56.100 -0.111 0.000 0.960 125 R CB -0.591 29.695 30.300 -0.024 0.000 0.858 125 R HN 0.372 nan 8.270 nan 0.000 0.439 126 K N 0.078 120.300 120.400 -0.297 0.000 2.052 126 K HA -0.258 4.064 4.320 0.003 0.000 0.215 126 K C 1.691 178.173 176.600 -0.197 0.000 1.053 126 K CA 2.143 58.282 56.287 -0.247 0.000 0.934 126 K CB -0.856 31.448 32.500 -0.326 0.000 0.717 126 K HN 0.201 nan 8.250 nan 0.000 0.450 127 Y N 2.569 122.630 120.300 -0.398 0.000 2.465 127 Y HA -0.132 4.420 4.550 0.003 0.000 0.289 127 Y C 2.609 178.305 175.900 -0.341 0.000 1.150 127 Y CA 1.427 59.155 58.100 -0.619 0.000 1.293 127 Y CB -1.143 36.659 38.460 -1.097 0.000 0.977 127 Y HN 0.452 nan 8.280 nan 0.000 0.556 128 T N -2.421 112.070 114.554 -0.105 0.000 3.129 128 T HA 0.428 4.780 4.350 0.003 0.000 0.251 128 T C 0.932 175.835 174.700 0.338 0.000 1.117 128 T CA 0.099 62.287 62.100 0.146 0.000 1.034 128 T CB -0.649 68.287 68.868 0.112 0.000 0.968 128 T HN 0.245 nan 8.240 nan 0.000 0.526 129 A N 1.782 124.723 122.820 0.201 0.000 2.565 129 A HA 0.497 4.819 4.320 0.003 0.000 0.237 129 A C 0.007 177.742 177.584 0.251 0.000 1.053 129 A CA -0.288 51.843 52.037 0.157 0.000 0.755 129 A CB -0.593 18.462 19.000 0.092 0.000 0.980 129 A HN 0.819 nan 8.150 nan 0.000 0.506 130 F N -0.582 119.410 119.950 0.069 0.000 2.664 130 F HA 0.864 5.393 4.527 0.003 0.000 0.317 130 F C -0.432 175.373 175.800 0.010 0.000 1.108 130 F CA -0.780 57.229 58.000 0.014 0.000 0.957 130 F CB 1.407 40.400 39.000 -0.011 0.000 1.365 130 F HN 0.380 nan 8.300 nan 0.000 0.475 131 T N 2.284 116.962 114.554 0.207 0.000 2.952 131 T HA 0.540 4.892 4.350 0.003 0.000 0.305 131 T C -0.853 173.906 174.700 0.100 0.000 1.064 131 T CA -0.449 61.675 62.100 0.040 0.000 1.008 131 T CB 1.585 70.431 68.868 -0.036 0.000 1.078 131 T HN 0.614 nan 8.240 nan 0.000 0.459 132 I N 5.547 126.161 120.570 0.074 0.000 2.304 132 I HA 0.301 4.473 4.170 0.003 0.000 0.291 132 I C -1.759 174.351 176.117 -0.011 0.000 1.018 132 I CA -2.283 59.053 61.300 0.060 0.000 1.260 132 I CB 1.334 39.395 38.000 0.101 0.000 1.390 132 I HN 0.339 nan 8.210 nan 0.000 0.475 133 P HA 0.079 nan 4.420 nan 0.000 0.274 133 P C -0.765 176.511 177.300 -0.040 0.000 1.260 133 P CA -0.289 62.785 63.100 -0.043 0.000 0.793 133 P CB 0.795 32.464 31.700 -0.052 0.000 1.048 134 S N -0.739 114.937 115.700 -0.040 0.000 2.557 134 S HA 0.475 4.946 4.470 0.003 0.000 0.291 134 S C 0.017 174.597 174.600 -0.033 0.000 1.116 134 S CA -0.964 57.213 58.200 -0.038 0.000 0.992 134 S CB 0.332 63.508 63.200 -0.039 0.000 1.028 134 S HN 0.271 nan 8.310 nan 0.000 0.484 135 I N 3.451 124.002 120.570 -0.033 0.000 2.742 135 I HA 0.016 4.188 4.170 0.003 0.000 0.287 135 I C 1.365 177.469 176.117 -0.023 0.000 1.186 135 I CA 0.561 61.844 61.300 -0.028 0.000 1.417 135 I CB -0.312 37.671 38.000 -0.028 0.000 1.377 135 I HN 1.023 nan 8.210 nan 0.000 0.556 136 N N 5.127 123.815 118.700 -0.020 0.000 2.900 136 N HA -0.296 4.446 4.740 0.003 0.000 0.240 136 N C 0.226 175.725 175.510 -0.018 0.000 0.953 136 N CA 1.581 54.621 53.050 -0.017 0.000 0.950 136 N CB -0.798 37.680 38.487 -0.015 0.000 1.102 136 N HN 0.872 nan 8.380 nan 0.000 0.593 137 N N -1.057 117.630 118.700 -0.022 0.000 2.829 137 N HA -0.179 4.563 4.740 0.003 0.000 0.250 137 N C -0.350 175.144 175.510 -0.026 0.000 1.090 137 N CA 1.109 54.145 53.050 -0.025 0.000 0.781 137 N CB -1.494 36.980 38.487 -0.021 0.000 1.124 137 N HN 0.703 nan 8.380 nan 0.000 0.559 138 E N -0.085 120.100 120.200 -0.025 0.000 2.515 138 E HA 0.008 4.360 4.350 0.003 0.000 0.201 138 E C 0.069 176.651 176.600 -0.030 0.000 1.071 138 E CA 0.764 57.149 56.400 -0.025 0.000 0.880 138 E CB 0.250 29.936 29.700 -0.023 0.000 0.828 138 E HN 0.273 nan 8.360 nan 0.000 0.540 139 T N 0.297 114.830 114.554 -0.034 0.000 2.868 139 T HA 0.322 4.674 4.350 0.003 0.000 0.306 139 T C -2.670 172.001 174.700 -0.048 0.000 1.224 139 T CA -1.339 60.736 62.100 -0.041 0.000 1.012 139 T CB 2.057 70.900 68.868 -0.042 0.000 1.221 139 T HN -0.210 nan 8.240 nan 0.000 0.499 140 P HA 0.420 nan 4.420 nan 0.000 0.276 140 P C 0.003 177.257 177.300 -0.077 0.000 1.252 140 P CA -0.315 62.745 63.100 -0.067 0.000 0.802 140 P CB 0.341 31.994 31.700 -0.077 0.000 1.035 141 G N 0.560 109.310 108.800 -0.083 0.000 2.594 141 G HA2 0.362 4.323 3.960 0.003 0.000 0.243 141 G HA3 0.362 4.323 3.960 0.003 0.000 0.243 141 G C -0.441 174.377 174.900 -0.136 0.000 1.229 141 G CA -0.547 44.499 45.100 -0.091 0.000 0.843 141 G HN 0.398 nan 8.290 nan 0.000 0.578 142 I N 1.949 122.430 120.570 -0.148 0.000 2.291 142 I HA 0.262 4.434 4.170 0.003 0.000 0.290 142 I C 0.372 176.244 176.117 -0.408 0.000 1.050 142 I CA -0.656 60.483 61.300 -0.268 0.000 1.245 142 I CB 0.821 38.707 38.000 -0.189 0.000 1.405 142 I HN 0.164 nan 8.210 nan 0.000 0.478 143 R N 5.580 125.785 120.500 -0.492 0.000 2.410 143 R HA 0.560 4.902 4.340 0.003 0.000 0.288 143 R C -1.187 174.626 176.300 -0.812 0.000 1.051 143 R CA -0.485 55.306 56.100 -0.515 0.000 1.021 143 R CB 1.217 31.316 30.300 -0.335 0.000 1.032 143 R HN 0.425 nan 8.270 nan 0.000 0.481 144 Y N -0.462 119.442 120.300 -0.660 0.000 2.655 144 Y HA 0.259 4.811 4.550 0.003 0.000 0.336 144 Y C -0.131 175.436 175.900 -0.554 0.000 1.154 144 Y CA -0.868 56.830 58.100 -0.670 0.000 1.055 144 Y CB 2.023 39.876 38.460 -1.013 0.000 1.295 144 Y HN 0.499 nan 8.280 nan 0.000 0.465 145 Q N -0.386 119.371 119.800 -0.072 0.000 2.482 145 Q HA 0.531 4.872 4.340 0.003 0.000 0.286 145 Q C -2.209 173.841 176.000 0.083 0.000 1.007 145 Q CA -1.115 54.728 55.803 0.067 0.000 0.801 145 Q CB 2.271 31.020 28.738 0.018 0.000 1.455 145 Q HN 0.612 nan 8.270 nan 0.000 0.398 146 Y N 0.934 121.286 120.300 0.086 0.000 2.307 146 Y HA 0.261 4.813 4.550 0.003 0.000 0.324 146 Y C 0.575 176.462 175.900 -0.021 0.000 1.238 146 Y CA 0.336 58.452 58.100 0.026 0.000 1.280 146 Y CB 1.468 39.913 38.460 -0.025 0.000 1.248 146 Y HN 0.801 nan 8.280 nan 0.000 0.508 147 N N -0.267 118.512 118.700 0.131 0.000 2.397 147 N HA 0.105 4.847 4.740 0.003 0.000 0.190 147 N C -0.521 175.035 175.510 0.077 0.000 1.099 147 N CA 0.148 53.241 53.050 0.072 0.000 0.876 147 N CB 0.796 39.304 38.487 0.036 0.000 1.143 147 N HN 0.354 nan 8.380 nan 0.000 0.468 148 V N -1.323 118.652 119.914 0.100 0.000 3.284 148 V HA 0.501 4.622 4.120 0.003 0.000 0.309 148 V C -0.070 176.015 176.094 -0.015 0.000 1.190 148 V CA -1.257 61.072 62.300 0.048 0.000 1.038 148 V CB 0.896 32.722 31.823 0.005 0.000 1.198 148 V HN -0.075 nan 8.190 nan 0.000 0.465 149 L N 2.261 123.459 121.223 -0.041 0.000 2.455 149 L HA 0.370 4.712 4.340 0.003 0.000 0.272 149 L C -2.247 174.428 176.870 -0.324 0.000 1.174 149 L CA -1.158 53.613 54.840 -0.116 0.000 0.869 149 L CB 0.606 42.642 42.059 -0.038 0.000 1.130 149 L HN 0.553 nan 8.230 nan 0.000 0.474 150 P HA 0.212 nan 4.420 nan 0.000 0.292 150 P C -1.503 175.607 177.300 -0.316 0.000 1.283 150 P CA -0.818 61.761 63.100 -0.868 0.000 0.835 150 P CB 0.827 31.706 31.700 -1.369 0.000 1.017 151 Q N 1.296 121.092 119.800 -0.006 0.000 2.313 151 Q HA 0.458 4.800 4.340 0.003 0.000 0.266 151 Q C 1.033 177.167 176.000 0.224 0.000 0.989 151 Q CA 0.188 56.130 55.803 0.231 0.000 0.890 151 Q CB 0.053 28.998 28.738 0.346 0.000 1.200 151 Q HN 0.844 nan 8.270 nan 0.000 0.396 152 G N 1.637 110.565 108.800 0.213 0.000 2.253 152 G HA2 -0.238 3.724 3.960 0.003 0.000 0.209 152 G HA3 -0.238 3.724 3.960 0.003 0.000 0.209 152 G C -0.815 174.253 174.900 0.281 0.000 0.997 152 G CA -0.451 44.854 45.100 0.341 0.000 0.640 152 G HN 0.654 nan 8.290 nan 0.000 0.496 153 W N 3.913 125.035 121.300 -0.296 0.000 2.331 153 W HA 0.601 5.263 4.660 0.003 0.000 0.306 153 W C 1.551 177.883 176.519 -0.311 0.000 1.162 153 W CA -0.658 56.415 57.345 -0.454 0.000 1.232 153 W CB 0.931 29.885 29.460 -0.844 0.000 1.235 153 W HN 0.267 nan 8.180 nan 0.000 0.479 154 K N 3.304 123.391 120.400 -0.523 0.000 2.218 154 K HA -0.134 4.188 4.320 0.003 0.000 0.205 154 K C 1.649 177.725 176.600 -0.873 0.000 1.046 154 K CA 1.842 57.795 56.287 -0.556 0.000 0.933 154 K CB -0.529 31.762 32.500 -0.349 0.000 0.728 154 K HN 0.636 nan 8.250 nan 0.000 0.454 155 G N 0.613 108.341 108.800 -1.787 0.000 2.443 155 G HA2 -0.185 3.777 3.960 0.003 0.000 0.219 155 G HA3 -0.185 3.777 3.960 0.003 0.000 0.219 155 G C 1.304 175.312 174.900 -1.487 0.000 1.131 155 G CA 0.617 44.492 45.100 -2.040 0.000 0.775 155 G HN 0.348 nan 8.290 nan 0.000 0.547 156 S N 1.647 116.645 115.700 -1.170 0.000 2.354 156 S HA -0.084 4.388 4.470 0.003 0.000 0.219 156 S C 0.424 174.567 174.600 -0.762 0.000 1.035 156 S CA 1.639 59.276 58.200 -0.939 0.000 1.037 156 S CB -0.908 61.422 63.200 -1.449 0.000 0.956 156 S HN 0.380 nan 8.310 nan 0.000 0.428 157 P HA -0.158 nan 4.420 nan 0.000 0.216 157 P C 1.316 178.573 177.300 -0.072 0.000 1.153 157 P CA 1.845 64.961 63.100 0.028 0.000 0.858 157 P CB -0.183 31.509 31.700 -0.014 0.000 0.789 158 A N -0.044 122.561 122.820 -0.357 0.000 1.908 158 A HA -0.164 4.158 4.320 0.003 0.000 0.218 158 A C 2.452 179.766 177.584 -0.450 0.000 1.181 158 A CA 1.686 53.442 52.037 -0.468 0.000 0.627 158 A CB -1.546 16.902 19.000 -0.920 0.000 0.818 158 A HN 0.163 nan 8.150 nan 0.000 0.445 159 I N -2.404 117.872 120.570 -0.490 0.000 2.406 159 I HA -0.096 4.076 4.170 0.003 0.000 0.249 159 I C 1.635 177.716 176.117 -0.059 0.000 1.122 159 I CA 0.779 61.896 61.300 -0.304 0.000 1.431 159 I CB -0.040 37.795 38.000 -0.275 0.000 1.087 159 I HN 0.404 nan 8.210 nan 0.000 0.424 160 F N 1.275 121.166 119.950 -0.099 0.000 2.757 160 F HA 0.037 4.566 4.527 0.003 0.000 0.292 160 F C 1.782 177.573 175.800 -0.016 0.000 1.204 160 F CA 0.008 58.025 58.000 0.028 0.000 1.417 160 F CB -0.141 39.019 39.000 0.268 0.000 1.001 160 F HN 0.003 nan 8.300 nan 0.000 0.508 161 Q N 0.291 120.035 119.800 -0.092 0.000 2.036 161 Q HA -0.094 4.248 4.340 0.003 0.000 0.195 161 Q C 2.513 178.398 176.000 -0.192 0.000 0.971 161 Q CA 2.188 57.925 55.803 -0.110 0.000 0.826 161 Q CB -0.406 28.294 28.738 -0.064 0.000 0.896 161 Q HN 0.441 nan 8.270 nan 0.000 0.449 162 S N -0.347 115.250 115.700 -0.173 0.000 2.378 162 S HA -0.226 4.246 4.470 0.003 0.000 0.229 162 S C 2.102 176.551 174.600 -0.252 0.000 1.052 162 S CA 1.817 59.920 58.200 -0.161 0.000 1.084 162 S CB -0.985 62.142 63.200 -0.121 0.000 0.950 162 S HN 0.330 nan 8.310 nan 0.000 0.440 163 S N 1.274 116.728 115.700 -0.410 0.000 2.474 163 S HA 0.093 4.565 4.470 0.003 0.000 0.235 163 S C 1.680 175.834 174.600 -0.744 0.000 0.997 163 S CA 1.267 59.115 58.200 -0.585 0.000 0.949 163 S CB -0.384 62.354 63.200 -0.769 0.000 0.766 163 S HN 0.488 nan 8.310 nan 0.000 0.517 164 M N 2.257 121.443 119.600 -0.690 0.000 2.248 164 M HA 0.015 4.497 4.480 0.003 0.000 0.265 164 M C 1.925 178.066 176.300 -0.265 0.000 1.079 164 M CA 1.484 56.522 55.300 -0.437 0.000 1.150 164 M CB -1.438 31.064 32.600 -0.163 0.000 1.366 164 M HN 0.204 nan 8.290 nan 0.000 0.433 165 T N 0.417 114.856 114.554 -0.192 0.000 2.652 165 T HA -0.196 4.156 4.350 0.003 0.000 0.267 165 T C 1.800 176.429 174.700 -0.119 0.000 1.039 165 T CA 1.855 63.891 62.100 -0.107 0.000 1.153 165 T CB -0.388 68.438 68.868 -0.070 0.000 0.863 165 T HN 0.373 nan 8.240 nan 0.000 0.428 166 K N 1.019 121.323 120.400 -0.159 0.000 1.990 166 K HA -0.155 4.167 4.320 0.003 0.000 0.225 166 K C 2.352 178.853 176.600 -0.164 0.000 1.053 166 K CA 2.105 58.314 56.287 -0.130 0.000 0.982 166 K CB -0.731 31.676 32.500 -0.155 0.000 0.734 166 K HN 0.535 nan 8.250 nan 0.000 0.448 167 I N -0.120 120.197 120.570 -0.421 0.000 2.623 167 I HA -0.257 3.915 4.170 0.003 0.000 0.261 167 I C 1.564 177.516 176.117 -0.275 0.000 1.204 167 I CA 1.326 62.249 61.300 -0.627 0.000 1.444 167 I CB -0.072 37.147 38.000 -1.301 0.000 1.094 167 I HN 0.154 nan 8.210 nan 0.000 0.451 168 L N 0.605 121.731 121.223 -0.162 0.000 2.121 168 L HA -0.032 4.310 4.340 0.003 0.000 0.200 168 L C 2.522 179.469 176.870 0.127 0.000 1.077 168 L CA 0.996 55.820 54.840 -0.027 0.000 0.766 168 L CB -0.702 41.330 42.059 -0.044 0.000 0.931 168 L HN 0.218 nan 8.230 nan 0.000 0.452 169 E N 0.382 120.632 120.200 0.083 0.000 2.241 169 E HA -0.320 4.031 4.350 0.003 0.000 0.244 169 E C -0.527 176.160 176.600 0.144 0.000 1.070 169 E CA 2.279 58.737 56.400 0.098 0.000 0.998 169 E CB -1.793 27.947 29.700 0.066 0.000 0.879 169 E HN 0.358 nan 8.360 nan 0.000 0.501 170 P HA -0.233 nan 4.420 nan 0.000 0.222 170 P C 1.229 178.626 177.300 0.161 0.000 1.157 170 P CA 1.558 64.741 63.100 0.139 0.000 0.905 170 P CB -0.164 31.610 31.700 0.123 0.000 0.792 171 F N -0.984 119.050 119.950 0.140 0.000 2.512 171 F HA 0.041 4.569 4.527 0.003 0.000 0.296 171 F C 2.210 178.057 175.800 0.078 0.000 1.110 171 F CA 0.777 58.850 58.000 0.122 0.000 1.446 171 F CB -0.081 39.061 39.000 0.238 0.000 1.092 171 F HN -0.290 nan 8.300 nan 0.000 0.554 172 R N -0.073 120.559 120.500 0.220 0.000 2.092 172 R HA -0.123 4.219 4.340 0.003 0.000 0.231 172 R C 1.846 178.153 176.300 0.011 0.000 1.119 172 R CA 1.404 57.573 56.100 0.116 0.000 0.970 172 R CB -0.066 30.300 30.300 0.109 0.000 0.864 172 R HN 0.106 nan 8.270 nan 0.000 0.440 173 K N 0.406 120.808 120.400 0.004 0.000 2.044 173 K HA -0.003 4.319 4.320 0.003 0.000 0.204 173 K C 1.952 178.499 176.600 -0.088 0.000 1.045 173 K CA 1.044 57.314 56.287 -0.029 0.000 0.951 173 K CB -0.170 32.328 32.500 -0.004 0.000 0.738 173 K HN 0.057 nan 8.250 nan 0.000 0.443 174 Q N 0.352 120.079 119.800 -0.121 0.000 2.268 174 Q HA -0.146 4.196 4.340 0.003 0.000 0.210 174 Q C -0.449 175.388 176.000 -0.271 0.000 0.988 174 Q CA 1.287 56.978 55.803 -0.187 0.000 0.883 174 Q CB -0.227 28.376 28.738 -0.226 0.000 0.911 174 Q HN 0.250 nan 8.270 nan 0.000 0.430 175 N N -0.583 117.917 118.700 -0.333 0.000 2.640 175 N HA 0.105 4.847 4.740 0.003 0.000 0.262 175 N C -2.449 172.971 175.510 -0.150 0.000 1.174 175 N CA -0.863 52.007 53.050 -0.300 0.000 0.791 175 N CB 1.700 39.866 38.487 -0.535 0.000 1.279 175 N HN -0.070 nan 8.380 nan 0.000 0.535 176 P HA 0.044 nan 4.420 nan 0.000 0.261 176 P C 0.140 177.427 177.300 -0.022 0.000 1.268 176 P CA 0.461 63.539 63.100 -0.036 0.000 0.833 176 P CB 0.572 32.254 31.700 -0.031 0.000 1.231 177 D N -0.019 120.363 120.400 -0.031 0.000 2.317 177 D HA 0.020 4.661 4.640 0.003 0.000 0.211 177 D C 0.617 176.925 176.300 0.014 0.000 0.966 177 D CA 0.467 54.460 54.000 -0.012 0.000 0.876 177 D CB -0.139 40.651 40.800 -0.017 0.000 0.927 177 D HN 0.126 nan 8.370 nan 0.000 0.519 178 I N 0.496 121.082 120.570 0.028 0.000 2.525 178 I HA 0.318 4.490 4.170 0.003 0.000 0.301 178 I C -0.551 175.621 176.117 0.091 0.000 0.992 178 I CA -1.156 60.194 61.300 0.084 0.000 1.162 178 I CB 2.284 40.373 38.000 0.148 0.000 1.332 178 I HN -0.286 nan 8.210 nan 0.000 0.458 179 V N 6.014 125.989 119.914 0.100 0.000 2.628 179 V HA 0.504 4.625 4.120 0.003 0.000 0.306 179 V C -0.202 175.978 176.094 0.144 0.000 1.045 179 V CA -0.596 61.761 62.300 0.095 0.000 0.905 179 V CB 2.150 33.999 31.823 0.045 0.000 0.997 179 V HN 0.458 nan 8.190 nan 0.000 0.436 180 I N 3.771 124.435 120.570 0.156 0.000 2.433 180 I HA 0.472 4.643 4.170 0.003 0.000 0.292 180 I C -1.388 174.890 176.117 0.270 0.000 1.001 180 I CA -0.643 60.769 61.300 0.186 0.000 1.119 180 I CB 1.855 39.938 38.000 0.140 0.000 1.289 180 I HN 0.703 nan 8.210 nan 0.000 0.438 181 Y N 6.462 126.864 120.300 0.170 0.000 2.361 181 Y HA 0.371 4.923 4.550 0.003 0.000 0.337 181 Y C -0.710 175.367 175.900 0.296 0.000 0.965 181 Y CA -0.708 57.528 58.100 0.225 0.000 1.091 181 Y CB 1.527 40.142 38.460 0.258 0.000 1.182 181 Y HN 0.509 nan 8.280 nan 0.000 0.450 182 Q N 6.328 126.012 119.800 -0.195 0.000 2.307 182 Q HA 0.269 4.611 4.340 0.003 0.000 0.262 182 Q C -2.273 173.524 176.000 -0.339 0.000 0.961 182 Q CA -0.826 54.857 55.803 -0.200 0.000 0.882 182 Q CB 1.463 30.188 28.738 -0.022 0.000 1.264 182 Q HN 0.817 nan 8.270 nan 0.000 0.446 183 Y N 6.881 127.021 120.300 -0.266 0.000 2.329 183 Y HA 0.258 4.810 4.550 0.003 0.000 0.328 183 Y C 0.098 176.064 175.900 0.110 0.000 0.992 183 Y CA -0.558 57.493 58.100 -0.082 0.000 1.151 183 Y CB 0.819 39.287 38.460 0.013 0.000 1.150 183 Y HN 0.906 nan 8.280 nan 0.000 0.450 184 M N 1.740 121.115 119.600 -0.376 0.000 7.319 184 M HA -0.410 4.071 4.480 0.003 0.000 0.304 184 M C 0.560 176.948 176.300 0.145 0.000 0.480 184 M CA 2.183 57.416 55.300 -0.111 0.000 1.311 184 M CB -1.570 31.043 32.600 0.022 0.000 0.421 184 M HN 0.740 nan 8.290 nan 0.000 0.665 185 D N 0.946 121.485 120.400 0.232 0.000 2.340 185 D HA 0.146 4.787 4.640 0.003 0.000 0.220 185 D C -0.099 176.229 176.300 0.047 0.000 1.039 185 D CA 0.487 54.583 54.000 0.160 0.000 0.866 185 D CB 0.011 40.910 40.800 0.165 0.000 0.913 185 D HN 0.341 nan 8.370 nan 0.000 0.523 186 D N 0.148 120.611 120.400 0.105 0.000 2.268 186 D HA 0.344 4.985 4.640 0.003 0.000 0.249 186 D C -0.352 175.837 176.300 -0.185 0.000 1.008 186 D CA -0.482 53.479 54.000 -0.065 0.000 0.939 186 D CB 2.061 42.822 40.800 -0.065 0.000 1.170 186 D HN -0.169 nan 8.370 nan 0.000 0.468 187 L N 1.892 122.918 121.223 -0.329 0.000 2.372 187 L HA 0.271 4.613 4.340 0.003 0.000 0.273 187 L C -1.372 175.304 176.870 -0.323 0.000 0.989 187 L CA -0.638 54.061 54.840 -0.235 0.000 0.841 187 L CB 0.916 42.881 42.059 -0.157 0.000 1.225 187 L HN 0.271 nan 8.230 nan 0.000 0.414 188 Y N 3.592 123.932 120.300 0.066 0.000 2.353 188 Y HA 0.562 5.114 4.550 0.003 0.000 0.340 188 Y C 0.141 176.120 175.900 0.132 0.000 0.972 188 Y CA -0.902 57.274 58.100 0.126 0.000 1.157 188 Y CB 1.314 39.901 38.460 0.211 0.000 1.157 188 Y HN 0.264 nan 8.280 nan 0.000 0.495 189 V N 2.002 122.035 119.914 0.199 0.000 2.417 189 V HA 0.873 4.994 4.120 0.003 0.000 0.291 189 V C 0.295 176.513 176.094 0.207 0.000 1.024 189 V CA -0.839 61.566 62.300 0.176 0.000 0.861 189 V CB 1.219 33.105 31.823 0.105 0.000 0.985 189 V HN 0.878 nan 8.190 nan 0.000 0.436 190 G N 2.419 111.327 108.800 0.181 0.000 2.495 190 G HA2 0.772 4.734 3.960 0.003 0.000 0.318 190 G HA3 0.772 4.734 3.960 0.003 0.000 0.318 190 G C -0.470 174.507 174.900 0.128 0.000 1.257 190 G CA 0.111 45.292 45.100 0.134 0.000 0.962 190 G HN 1.159 nan 8.290 nan 0.000 0.483 191 S N -0.052 115.710 115.700 0.103 0.000 2.929 191 S HA 0.663 5.135 4.470 0.003 0.000 0.311 191 S C -0.624 173.980 174.600 0.007 0.000 1.213 191 S CA -0.303 57.954 58.200 0.095 0.000 0.908 191 S CB 1.813 65.147 63.200 0.224 0.000 1.287 191 S HN 0.332 nan 8.310 nan 0.000 0.594 192 D N -0.054 120.359 120.400 0.021 0.000 2.490 192 D HA 0.362 5.004 4.640 0.003 0.000 0.246 192 D C 0.126 176.431 176.300 0.010 0.000 1.196 192 D CA -0.325 53.668 54.000 -0.012 0.000 0.812 192 D CB -0.043 40.752 40.800 -0.009 0.000 1.191 192 D HN 0.418 nan 8.370 nan 0.000 0.531 193 L N 1.567 122.825 121.223 0.057 0.000 2.477 193 L HA 0.056 4.398 4.340 0.003 0.000 0.289 193 L C 1.146 178.056 176.870 0.067 0.000 1.279 193 L CA 0.156 55.042 54.840 0.077 0.000 0.825 193 L CB 0.011 42.150 42.059 0.132 0.000 1.085 193 L HN 0.149 nan 8.230 nan 0.000 0.548 194 E N 0.507 120.747 120.200 0.067 0.000 2.391 194 E HA 0.034 4.385 4.350 0.003 0.000 0.255 194 E C 0.801 177.461 176.600 0.101 0.000 1.187 194 E CA -0.383 56.053 56.400 0.059 0.000 0.941 194 E CB 0.572 30.300 29.700 0.047 0.000 1.010 194 E HN 0.409 nan 8.360 nan 0.000 0.458 195 I N 2.373 122.999 120.570 0.093 0.000 2.065 195 I HA -0.222 3.949 4.170 0.003 0.000 0.236 195 I C 1.945 178.151 176.117 0.148 0.000 1.028 195 I CA 2.838 64.218 61.300 0.134 0.000 1.299 195 I CB -1.114 36.949 38.000 0.105 0.000 1.015 195 I HN 0.824 nan 8.210 nan 0.000 0.396 196 G N -0.791 108.067 108.800 0.097 0.000 2.553 196 G HA2 -0.350 3.612 3.960 0.003 0.000 0.218 196 G HA3 -0.350 3.612 3.960 0.003 0.000 0.218 196 G C 1.493 176.443 174.900 0.083 0.000 1.195 196 G CA 1.108 46.254 45.100 0.077 0.000 0.779 196 G HN 0.652 nan 8.290 nan 0.000 0.577 197 Q N -0.730 119.122 119.800 0.086 0.000 2.234 197 Q HA -0.150 4.192 4.340 0.003 0.000 0.206 197 Q C 2.160 178.230 176.000 0.117 0.000 0.980 197 Q CA 1.505 57.358 55.803 0.084 0.000 0.869 197 Q CB -0.189 28.592 28.738 0.073 0.000 0.912 197 Q HN 0.822 nan 8.270 nan 0.000 0.436 198 H N 0.714 119.814 119.070 0.051 0.000 2.273 198 H HA 0.086 4.643 4.556 0.003 0.000 0.311 198 H C 1.902 177.268 175.328 0.063 0.000 1.057 198 H CA 1.215 57.299 56.048 0.060 0.000 1.360 198 H CB 0.146 29.940 29.762 0.053 0.000 1.414 198 H HN -0.053 nan 8.280 nan 0.000 0.516 199 R N -0.450 120.026 120.500 -0.040 0.000 2.185 199 R HA -0.120 4.222 4.340 0.003 0.000 0.247 199 R C 1.948 178.201 176.300 -0.078 0.000 1.159 199 R CA 1.797 57.836 56.100 -0.101 0.000 0.988 199 R CB -0.378 29.948 30.300 0.044 0.000 0.871 199 R HN 0.423 nan 8.270 nan 0.000 0.458 200 T N 0.477 115.020 114.554 -0.019 0.000 2.985 200 T HA -0.048 4.304 4.350 0.003 0.000 0.266 200 T C 1.623 176.338 174.700 0.025 0.000 1.076 200 T CA 0.912 63.017 62.100 0.008 0.000 1.135 200 T CB 0.037 68.924 68.868 0.031 0.000 0.890 200 T HN 0.046 nan 8.240 nan 0.000 0.480 201 K N 1.066 121.481 120.400 0.025 0.000 2.296 201 K HA 0.132 4.454 4.320 0.003 0.000 0.200 201 K C 1.841 178.525 176.600 0.141 0.000 1.048 201 K CA 0.496 56.862 56.287 0.132 0.000 0.966 201 K CB -0.462 32.121 32.500 0.138 0.000 0.754 201 K HN 0.156 nan 8.250 nan 0.000 0.466 202 I N 1.268 121.798 120.570 -0.066 0.000 2.094 202 I HA -0.193 3.979 4.170 0.003 0.000 0.234 202 I C 2.032 178.076 176.117 -0.120 0.000 1.063 202 I CA 1.303 62.518 61.300 -0.142 0.000 1.328 202 I CB -1.031 36.842 38.000 -0.212 0.000 1.058 202 I HN 0.304 nan 8.210 nan 0.000 0.400 203 E N 0.610 120.767 120.200 -0.072 0.000 2.233 203 E HA -0.287 4.065 4.350 0.003 0.000 0.199 203 E C 2.005 178.592 176.600 -0.022 0.000 1.004 203 E CA 1.198 57.570 56.400 -0.047 0.000 0.819 203 E CB -0.131 29.557 29.700 -0.020 0.000 0.738 203 E HN 0.518 nan 8.360 nan 0.000 0.478 204 E N -0.029 120.188 120.200 0.029 0.000 2.150 204 E HA -0.153 4.198 4.350 0.003 0.000 0.193 204 E C 2.088 178.698 176.600 0.017 0.000 0.985 204 E CA 0.414 56.890 56.400 0.127 0.000 0.814 204 E CB 0.040 29.935 29.700 0.325 0.000 0.752 204 E HN 0.149 nan 8.360 nan 0.000 0.466 205 L N 1.040 122.059 121.223 -0.340 0.000 2.068 205 L HA -0.061 4.281 4.340 0.003 0.000 0.204 205 L C 2.289 178.994 176.870 -0.276 0.000 1.076 205 L CA 1.340 55.745 54.840 -0.724 0.000 0.753 205 L CB -0.777 40.629 42.059 -1.089 0.000 0.910 205 L HN 0.150 nan 8.230 nan 0.000 0.439 206 R N -0.059 120.327 120.500 -0.190 0.000 2.154 206 R HA -0.258 4.084 4.340 0.003 0.000 0.236 206 R C 2.167 178.448 176.300 -0.033 0.000 1.121 206 R CA 2.533 58.568 56.100 -0.109 0.000 0.915 206 R CB -0.582 29.671 30.300 -0.078 0.000 0.856 206 R HN 0.573 nan 8.270 nan 0.000 0.431 207 Q N -0.916 118.889 119.800 0.009 0.000 2.112 207 Q HA -0.266 4.076 4.340 0.003 0.000 0.206 207 Q C 2.142 178.230 176.000 0.147 0.000 0.987 207 Q CA 1.923 57.762 55.803 0.060 0.000 0.858 207 Q CB -0.509 28.262 28.738 0.056 0.000 0.905 207 Q HN 0.632 nan 8.270 nan 0.000 0.420 208 H N 0.020 119.111 119.070 0.035 0.000 2.321 208 H HA -0.199 4.358 4.556 0.003 0.000 0.295 208 H C 1.852 177.310 175.328 0.216 0.000 1.102 208 H CA 1.158 57.276 56.048 0.118 0.000 1.266 208 H CB 0.231 30.030 29.762 0.062 0.000 1.363 208 H HN 0.127 nan 8.280 nan 0.000 0.492 209 L N 0.369 121.631 121.223 0.065 0.000 2.072 209 L HA -0.111 4.231 4.340 0.003 0.000 0.205 209 L C 2.538 179.508 176.870 0.167 0.000 1.079 209 L CA 0.912 55.755 54.840 0.005 0.000 0.752 209 L CB -0.999 40.965 42.059 -0.158 0.000 0.906 209 L HN 0.342 nan 8.230 nan 0.000 0.436 210 L N 0.610 121.889 121.223 0.094 0.000 2.351 210 L HA -0.194 4.148 4.340 0.003 0.000 0.220 210 L C 2.370 179.307 176.870 0.111 0.000 1.127 210 L CA 1.468 56.352 54.840 0.073 0.000 0.786 210 L CB -0.569 41.510 42.059 0.033 0.000 0.914 210 L HN 0.421 nan 8.230 nan 0.000 0.443 211 R N -2.875 117.734 120.500 0.181 0.000 2.363 211 R HA 0.077 4.419 4.340 0.003 0.000 0.236 211 R C -0.493 175.788 176.300 -0.032 0.000 0.966 211 R CA -0.259 55.876 56.100 0.059 0.000 1.100 211 R CB -0.322 29.974 30.300 -0.007 0.000 1.125 211 R HN 0.239 nan 8.270 nan 0.000 0.514 234 L N 1.527 122.631 121.223 -0.198 0.000 2.379 234 L HA 0.536 4.877 4.340 0.003 0.000 0.269 234 L C 0.001 176.574 176.870 -0.495 0.000 1.084 234 L CA -0.499 54.244 54.840 -0.162 0.000 0.802 234 L CB 0.467 42.574 42.059 0.079 0.000 1.175 234 L HN 0.528 nan 8.230 nan 0.000 0.448 235 H N 1.403 120.431 119.070 -0.070 0.000 2.336 235 H HA 0.254 4.812 4.556 0.003 0.000 0.230 235 H C -1.909 173.102 175.328 -0.528 0.000 1.426 235 H CA -1.308 54.616 56.048 -0.207 0.000 1.359 235 H CB 0.423 30.130 29.762 -0.092 0.000 1.555 235 H HN 0.426 nan 8.280 nan 0.000 0.512 236 P HA -0.320 nan 4.420 nan 0.000 0.219 236 P C 1.594 178.318 177.300 -0.961 0.000 1.159 236 P CA 2.039 64.255 63.100 -1.473 0.000 0.944 236 P CB 0.253 31.422 31.700 -0.886 0.000 0.792 237 D N 0.196 120.324 120.400 -0.455 0.000 2.389 237 D HA -0.196 4.446 4.640 0.003 0.000 0.221 237 D C 1.347 177.571 176.300 -0.128 0.000 0.974 237 D CA 1.102 54.967 54.000 -0.225 0.000 0.923 237 D CB -0.483 40.233 40.800 -0.141 0.000 0.892 237 D HN 0.420 nan 8.370 nan 0.000 0.518 238 K N -1.039 119.268 120.400 -0.156 0.000 2.361 238 K HA 0.004 4.326 4.320 0.003 0.000 0.196 238 K C 0.546 177.262 176.600 0.194 0.000 1.039 238 K CA -0.364 55.936 56.287 0.021 0.000 1.001 238 K CB -0.100 32.438 32.500 0.063 0.000 0.795 238 K HN -0.094 nan 8.250 nan 0.000 0.495 239 W N 1.852 123.184 121.300 0.054 0.000 2.126 239 W HA 0.378 5.040 4.660 0.003 0.000 0.346 239 W C 0.373 176.922 176.519 0.050 0.000 1.279 239 W CA -0.372 57.009 57.345 0.060 0.000 1.259 239 W CB 0.464 29.952 29.460 0.046 0.000 1.133 239 W HN 0.003 nan 8.180 nan 0.000 0.592 240 T N -0.940 113.791 114.554 0.295 0.000 2.907 240 T HA 0.214 4.566 4.350 0.003 0.000 0.344 240 T C -1.639 173.145 174.700 0.142 0.000 1.675 240 T CA -0.763 61.449 62.100 0.186 0.000 1.076 240 T CB 0.674 69.628 68.868 0.144 0.000 1.483 240 T HN 0.053 nan 8.240 nan 0.000 0.487 241 V N 5.181 125.171 119.914 0.126 0.000 2.153 241 V HA 0.262 4.384 4.120 0.003 0.000 0.250 241 V C 0.952 177.107 176.094 0.102 0.000 1.334 241 V CA -0.408 61.956 62.300 0.106 0.000 1.249 241 V CB -0.073 31.826 31.823 0.128 0.000 1.371 241 V HN 0.730 nan 8.190 nan 0.000 0.498 242 Q N 4.829 124.677 119.800 0.080 0.000 2.352 242 Q HA 0.014 4.356 4.340 0.003 0.000 0.326 242 Q C -1.933 174.121 176.000 0.090 0.000 1.135 242 Q CA -0.118 55.730 55.803 0.075 0.000 1.000 242 Q CB 0.498 29.268 28.738 0.054 0.000 1.237 242 Q HN 0.418 nan 8.270 nan 0.000 0.409 243 P HA 0.345 nan 4.420 nan 0.000 0.283 243 P C -0.560 176.759 177.300 0.032 0.000 1.278 243 P CA -0.620 62.531 63.100 0.086 0.000 0.834 243 P CB 1.068 32.809 31.700 0.068 0.000 1.150 244 I N 0.983 121.565 120.570 0.019 0.000 2.428 244 I HA 0.275 4.447 4.170 0.003 0.000 0.296 244 I C 0.403 176.466 176.117 -0.091 0.000 0.985 244 I CA -0.725 60.494 61.300 -0.135 0.000 1.260 244 I CB 1.244 39.059 38.000 -0.309 0.000 1.389 244 I HN 0.173 nan 8.210 nan 0.000 0.484 245 V N 5.418 125.260 119.914 -0.120 0.000 2.577 245 V HA 0.573 4.695 4.120 0.003 0.000 0.303 245 V C -0.405 175.657 176.094 -0.054 0.000 1.042 245 V CA -0.864 61.402 62.300 -0.056 0.000 0.872 245 V CB 1.494 33.298 31.823 -0.031 0.000 0.998 245 V HN 0.506 nan 8.190 nan 0.000 0.423 246 L N 5.729 126.954 121.223 0.003 0.000 2.436 246 L HA 0.522 4.864 4.340 0.003 0.000 0.265 246 L C -1.691 175.237 176.870 0.096 0.000 1.168 246 L CA -1.577 53.298 54.840 0.059 0.000 0.815 246 L CB 0.666 42.786 42.059 0.102 0.000 1.109 246 L HN 0.490 nan 8.230 nan 0.000 0.462 247 P HA 0.182 nan 4.420 nan 0.000 0.274 247 P C -1.166 176.301 177.300 0.279 0.000 1.231 247 P CA -0.324 62.850 63.100 0.123 0.000 0.790 247 P CB 0.976 32.698 31.700 0.037 0.000 0.951 248 E N 1.106 121.411 120.200 0.175 0.000 2.266 248 E HA 0.530 4.881 4.350 0.003 0.000 0.268 248 E C -0.579 176.086 176.600 0.107 0.000 0.879 248 E CA -0.794 55.782 56.400 0.294 0.000 0.762 248 E CB 2.433 32.234 29.700 0.169 0.000 1.199 248 E HN 0.338 nan 8.360 nan 0.000 0.422 249 K N 1.026 121.544 120.400 0.197 0.000 2.532 249 K HA 0.169 4.491 4.320 0.003 0.000 0.265 249 K C -0.400 176.239 176.600 0.065 0.000 0.948 249 K CA -0.706 55.500 56.287 -0.134 0.000 0.842 249 K CB 1.875 33.889 32.500 -0.810 0.000 1.392 249 K HN 0.334 nan 8.250 nan 0.000 0.436 250 D N 0.473 120.861 120.400 -0.019 0.000 2.088 250 D HA -0.064 4.577 4.640 0.003 0.000 0.191 250 D C -0.016 176.341 176.300 0.095 0.000 0.992 250 D CA 1.556 55.580 54.000 0.040 0.000 0.831 250 D CB 0.210 41.008 40.800 -0.004 0.000 0.973 250 D HN 0.290 nan 8.370 nan 0.000 0.447 251 S N -0.977 114.725 115.700 0.002 0.000 2.536 251 S HA 0.488 4.959 4.470 0.003 0.000 0.298 251 S C -1.056 173.495 174.600 -0.080 0.000 1.083 251 S CA -0.771 57.466 58.200 0.061 0.000 0.995 251 S CB 1.665 64.877 63.200 0.020 0.000 1.058 251 S HN 0.124 nan 8.310 nan 0.000 0.488 252 W N 1.438 122.737 121.300 -0.002 0.000 2.632 252 W HA 0.563 5.225 4.660 0.003 0.000 0.328 252 W C 0.501 177.020 176.519 -0.001 0.000 1.044 252 W CA -0.557 56.788 57.345 -0.001 0.000 1.225 252 W CB 1.411 30.871 29.460 0.000 0.000 1.396 252 W HN 0.690 nan 8.180 nan 0.000 0.499 253 T N -1.746 112.905 114.554 0.161 0.000 2.952 253 T HA 0.406 4.758 4.350 0.003 0.000 0.286 253 T C 0.799 175.579 174.700 0.133 0.000 1.024 253 T CA -0.712 61.452 62.100 0.107 0.000 1.029 253 T CB 1.240 70.131 68.868 0.038 0.000 1.094 253 T HN 0.193 nan 8.240 nan 0.000 0.515 254 V N 2.026 121.993 119.914 0.090 0.000 2.220 254 V HA -0.296 3.826 4.120 0.003 0.000 0.250 254 V C 2.904 179.049 176.094 0.085 0.000 1.056 254 V CA 2.601 64.948 62.300 0.078 0.000 1.016 254 V CB -1.313 30.540 31.823 0.049 0.000 0.639 254 V HN 1.078 nan 8.190 nan 0.000 0.446 255 N N 0.027 118.764 118.700 0.063 0.000 2.036 255 N HA -0.311 4.431 4.740 0.003 0.000 0.199 255 N C 1.585 177.146 175.510 0.086 0.000 1.036 255 N CA 2.349 55.432 53.050 0.055 0.000 0.870 255 N CB -0.276 38.229 38.487 0.029 0.000 1.055 255 N HN 0.524 nan 8.380 nan 0.000 0.436 256 D N 0.814 121.277 120.400 0.105 0.000 2.126 256 D HA -0.172 4.470 4.640 0.003 0.000 0.190 256 D C 2.085 178.573 176.300 0.314 0.000 1.001 256 D CA 1.193 55.296 54.000 0.171 0.000 0.841 256 D CB -0.483 40.407 40.800 0.150 0.000 0.949 256 D HN 0.477 nan 8.370 nan 0.000 0.446 257 I N 0.785 121.541 120.570 0.310 0.000 2.226 257 I HA -0.279 3.893 4.170 0.003 0.000 0.245 257 I C 2.445 178.640 176.117 0.130 0.000 1.100 257 I CA 1.012 62.437 61.300 0.208 0.000 1.374 257 I CB -0.377 37.691 38.000 0.113 0.000 1.057 257 I HN 0.041 nan 8.210 nan 0.000 0.413 258 Q N 0.958 120.822 119.800 0.106 0.000 2.135 258 Q HA -0.218 4.124 4.340 0.003 0.000 0.204 258 Q C 2.156 178.206 176.000 0.084 0.000 0.981 258 Q CA 1.324 57.172 55.803 0.075 0.000 0.856 258 Q CB -0.207 28.566 28.738 0.059 0.000 0.902 258 Q HN 0.551 nan 8.270 nan 0.000 0.425 259 K N 0.363 120.825 120.400 0.103 0.000 2.007 259 K HA -0.105 4.217 4.320 0.003 0.000 0.206 259 K C 2.145 178.825 176.600 0.134 0.000 1.047 259 K CA 0.652 56.999 56.287 0.101 0.000 0.937 259 K CB -0.312 32.240 32.500 0.087 0.000 0.718 259 K HN 0.067 nan 8.250 nan 0.000 0.438 260 L N 1.800 123.134 121.223 0.185 0.000 1.971 260 L HA -0.179 4.162 4.340 0.003 0.000 0.215 260 L C 2.179 179.130 176.870 0.135 0.000 1.072 260 L CA 1.590 56.546 54.840 0.194 0.000 0.758 260 L CB -0.762 41.439 42.059 0.237 0.000 0.889 260 L HN -0.093 nan 8.230 nan 0.000 0.433 261 V N 0.303 120.272 119.914 0.091 0.000 2.453 261 V HA -0.272 3.850 4.120 0.003 0.000 0.252 261 V C 2.547 178.685 176.094 0.073 0.000 1.068 261 V CA 1.744 64.079 62.300 0.058 0.000 1.070 261 V CB -1.489 30.354 31.823 0.033 0.000 0.664 261 V HN 0.694 nan 8.190 nan 0.000 0.461 262 G N -0.360 108.494 108.800 0.090 0.000 2.414 262 G HA2 -0.207 3.755 3.960 0.003 0.000 0.215 262 G HA3 -0.207 3.755 3.960 0.003 0.000 0.215 262 G C 1.630 176.612 174.900 0.136 0.000 1.188 262 G CA 0.679 45.834 45.100 0.092 0.000 0.783 262 G HN 0.481 nan 8.290 nan 0.000 0.537 263 K N 0.026 120.537 120.400 0.185 0.000 2.097 263 K HA 0.097 4.419 4.320 0.003 0.000 0.206 263 K C 2.479 179.267 176.600 0.315 0.000 1.049 263 K CA 0.600 57.079 56.287 0.320 0.000 0.933 263 K CB -0.260 32.475 32.500 0.393 0.000 0.717 263 K HN 0.252 nan 8.250 nan 0.000 0.442 264 L N 0.983 122.333 121.223 0.211 0.000 2.046 264 L HA -0.211 4.131 4.340 0.003 0.000 0.208 264 L C 2.293 179.151 176.870 -0.021 0.000 1.077 264 L CA 1.059 55.961 54.840 0.103 0.000 0.747 264 L CB -0.611 41.492 42.059 0.073 0.000 0.896 264 L HN 0.236 nan 8.230 nan 0.000 0.432 265 N N 0.197 118.905 118.700 0.013 0.000 2.011 265 N HA -0.305 4.436 4.740 0.003 0.000 0.199 265 N C 1.741 177.193 175.510 -0.097 0.000 1.047 265 N CA 2.084 55.117 53.050 -0.030 0.000 0.863 265 N CB -0.452 38.048 38.487 0.022 0.000 1.056 265 N HN 0.483 nan 8.380 nan 0.000 0.427 266 W N 1.501 122.673 121.300 -0.213 0.000 2.302 266 W HA -0.272 4.391 4.660 0.004 0.000 0.320 266 W C 1.850 178.047 176.519 -0.537 0.000 1.241 266 W CA 2.330 59.493 57.345 -0.303 0.000 1.264 266 W CB -1.030 28.291 29.460 -0.231 0.000 1.154 266 W HN 0.208 nan 8.180 nan 0.000 0.483 267 A N 1.142 123.506 122.820 -0.759 0.000 2.024 267 A HA -0.258 4.064 4.320 0.003 0.000 0.220 267 A C 2.162 179.373 177.584 -0.623 0.000 1.164 267 A CA 2.889 54.288 52.037 -1.064 0.000 0.643 267 A CB -1.320 17.044 19.000 -1.059 0.000 0.806 267 A HN 0.517 nan 8.150 nan 0.000 0.451 268 S N -0.371 115.063 115.700 -0.445 0.000 2.442 268 S HA -0.254 4.218 4.470 0.003 0.000 0.236 268 S C 1.741 176.057 174.600 -0.474 0.000 1.007 268 S CA 1.376 59.379 58.200 -0.327 0.000 0.965 268 S CB -0.550 62.506 63.200 -0.240 0.000 0.773 268 S HN 0.718 nan 8.310 nan 0.000 0.504 269 Q N 0.382 119.730 119.800 -0.753 0.000 2.224 269 Q HA 0.107 4.449 4.340 0.003 0.000 0.203 269 Q C 1.924 177.322 176.000 -1.003 0.000 0.970 269 Q CA 1.479 56.656 55.803 -1.043 0.000 0.865 269 Q CB -0.311 27.399 28.738 -1.713 0.000 0.922 269 Q HN 0.682 nan 8.270 nan 0.000 0.445 270 I N -1.763 118.313 120.570 -0.825 0.000 2.810 270 I HA -0.049 4.123 4.170 0.003 0.000 0.262 270 I C -0.123 175.596 176.117 -0.663 0.000 1.131 270 I CA 0.328 61.213 61.300 -0.691 0.000 1.453 270 I CB 0.534 38.105 38.000 -0.716 0.000 1.161 270 I HN 0.018 nan 8.210 nan 0.000 0.444 271 Y N 0.904 121.031 120.300 -0.288 0.000 2.555 271 Y HA 0.332 4.884 4.550 0.003 0.000 0.326 271 Y C -2.019 173.756 175.900 -0.208 0.000 0.984 271 Y CA -2.443 55.537 58.100 -0.201 0.000 1.298 271 Y CB 0.430 38.805 38.460 -0.141 0.000 1.094 271 Y HN -0.111 nan 8.280 nan 0.000 0.500 272 P HA -0.107 nan 4.420 nan 0.000 0.225 272 P C 1.577 178.840 177.300 -0.063 0.000 1.148 272 P CA 1.357 64.397 63.100 -0.101 0.000 0.779 272 P CB 0.424 32.058 31.700 -0.109 0.000 0.780 273 G N -0.715 108.068 108.800 -0.029 0.000 2.598 273 G HA2 -0.064 3.898 3.960 0.003 0.000 0.215 273 G HA3 -0.064 3.898 3.960 0.003 0.000 0.215 273 G C 0.579 175.450 174.900 -0.047 0.000 1.131 273 G CA -0.113 44.965 45.100 -0.038 0.000 0.785 273 G HN 0.247 nan 8.290 nan 0.000 0.539 274 I N 0.904 121.448 120.570 -0.044 0.000 2.533 274 I HA 0.192 4.363 4.170 0.003 0.000 0.284 274 I C -0.067 176.015 176.117 -0.057 0.000 1.109 274 I CA 0.423 61.692 61.300 -0.052 0.000 1.412 274 I CB 0.876 38.850 38.000 -0.044 0.000 1.396 274 I HN -0.052 nan 8.210 nan 0.000 0.543 275 K N 5.219 125.587 120.400 -0.052 0.000 2.427 275 K HA 0.433 4.754 4.320 0.003 0.000 0.252 275 K C -0.171 176.400 176.600 -0.049 0.000 0.931 275 K CA -0.642 55.614 56.287 -0.051 0.000 0.793 275 K CB 2.767 35.238 32.500 -0.049 0.000 1.211 275 K HN 0.479 nan 8.250 nan 0.000 0.426 276 V N 0.137 120.024 119.914 -0.045 0.000 3.070 276 V HA 0.107 4.229 4.120 0.003 0.000 0.345 276 V C 1.418 177.487 176.094 -0.041 0.000 1.403 276 V CA -0.302 61.972 62.300 -0.043 0.000 1.155 276 V CB -0.289 31.515 31.823 -0.032 0.000 1.140 276 V HN 0.731 nan 8.190 nan 0.000 0.505 277 R N 0.516 120.992 120.500 -0.041 0.000 2.075 277 R HA -0.093 4.248 4.340 0.003 0.000 0.230 277 R C 1.607 177.883 176.300 -0.039 0.000 1.140 277 R CA 1.636 57.714 56.100 -0.036 0.000 0.928 277 R CB -1.209 29.070 30.300 -0.034 0.000 0.834 277 R HN 0.511 nan 8.270 nan 0.000 0.429 278 Q N 0.966 120.739 119.800 -0.045 0.000 2.443 278 Q HA 0.013 4.354 4.340 0.003 0.000 0.213 278 Q C 2.156 178.119 176.000 -0.061 0.000 0.982 278 Q CA 0.862 56.635 55.803 -0.050 0.000 0.894 278 Q CB -0.225 28.481 28.738 -0.054 0.000 0.947 278 Q HN 0.476 nan 8.270 nan 0.000 0.480 279 L N -1.446 119.738 121.223 -0.065 0.000 2.200 279 L HA -0.037 4.304 4.340 0.003 0.000 0.200 279 L C 2.175 179.017 176.870 -0.048 0.000 1.072 279 L CA 0.294 55.089 54.840 -0.076 0.000 0.787 279 L CB -0.120 41.887 42.059 -0.088 0.000 0.957 279 L HN 0.167 nan 8.230 nan 0.000 0.459 280 C N 0.184 119.464 119.300 -0.033 0.000 2.432 280 C HA -0.118 4.343 4.460 0.003 0.000 0.282 280 C C 2.557 177.537 174.990 -0.017 0.000 1.388 280 C CA 0.663 59.670 59.018 -0.019 0.000 1.777 280 C CB -0.758 26.973 27.740 -0.016 0.000 1.882 280 C HN 0.361 nan 8.230 nan 0.000 0.520 281 K N 0.456 120.842 120.400 -0.024 0.000 2.365 281 K HA 0.029 4.351 4.320 0.003 0.000 0.199 281 K C 1.442 178.031 176.600 -0.018 0.000 1.045 281 K CA 0.831 57.105 56.287 -0.021 0.000 0.962 281 K CB -0.077 32.408 32.500 -0.025 0.000 0.759 281 K HN 0.542 nan 8.250 nan 0.000 0.469 282 L N 0.249 121.458 121.223 -0.022 0.000 2.509 282 L HA -0.026 4.316 4.340 0.003 0.000 0.222 282 L C 0.778 177.647 176.870 -0.001 0.000 1.123 282 L CA 0.140 54.970 54.840 -0.016 0.000 0.856 282 L CB 0.132 42.173 42.059 -0.029 0.000 0.985 282 L HN 0.061 nan 8.230 nan 0.000 0.456 283 L N -0.378 120.845 121.223 0.000 0.000 2.741 283 L HA 0.183 4.525 4.340 0.003 0.000 0.237 283 L C 0.975 177.849 176.870 0.006 0.000 1.178 283 L CA 0.388 55.234 54.840 0.009 0.000 0.973 283 L CB -0.490 41.577 42.059 0.013 0.000 1.255 283 L HN 0.057 nan 8.230 nan 0.000 0.498 284 R N 1.167 121.668 120.500 0.002 0.000 2.309 284 R HA 0.467 4.809 4.340 0.003 0.000 0.331 284 R C 0.003 176.305 176.300 0.003 0.000 1.116 284 R CA 0.703 56.803 56.100 0.000 0.000 0.970 284 R CB -0.276 30.023 30.300 -0.003 0.000 1.024 284 R HN 0.336 nan 8.270 nan 0.000 0.472 285 G N 1.623 110.425 108.800 0.005 0.000 2.340 285 G HA2 -0.153 3.809 3.960 0.003 0.000 0.527 285 G HA3 -0.153 3.809 3.960 0.003 0.000 0.527 285 G C -0.653 174.252 174.900 0.008 0.000 1.381 285 G CA -0.421 44.683 45.100 0.006 0.000 1.001 285 G HN 0.423 nan 8.290 nan 0.000 0.626 286 T N -0.924 113.635 114.554 0.008 0.000 3.400 286 T HA 0.602 4.954 4.350 0.003 0.000 0.362 286 T C 0.306 175.012 174.700 0.009 0.000 1.823 286 T CA -0.287 61.818 62.100 0.009 0.000 1.374 286 T CB 0.335 69.208 68.868 0.007 0.000 1.130 286 T HN 0.837 nan 8.240 nan 0.000 0.744 287 K N 0.924 121.331 120.400 0.012 0.000 2.168 287 K HA 0.805 5.127 4.320 0.003 0.000 0.239 287 K C 0.014 176.623 176.600 0.014 0.000 0.999 287 K CA -1.018 55.276 56.287 0.013 0.000 0.900 287 K CB 1.204 33.713 32.500 0.015 0.000 1.111 287 K HN 0.293 nan 8.250 nan 0.000 0.452 288 A N 1.142 123.970 122.820 0.013 0.000 2.498 288 A HA 0.083 4.405 4.320 0.003 0.000 0.239 288 A C 1.035 178.629 177.584 0.017 0.000 1.068 288 A CA -0.487 51.558 52.037 0.013 0.000 0.766 288 A CB -0.066 18.939 19.000 0.010 0.000 1.003 288 A HN 0.657 nan 8.150 nan 0.000 0.497 289 L N 2.250 123.483 121.223 0.016 0.000 2.131 289 L HA -0.138 4.203 4.340 0.003 0.000 0.210 289 L C 2.845 179.726 176.870 0.019 0.000 1.092 289 L CA 2.799 57.651 54.840 0.019 0.000 0.759 289 L CB -0.847 41.221 42.059 0.015 0.000 0.903 289 L HN 0.961 nan 8.230 nan 0.000 0.435 290 T N -3.807 110.754 114.554 0.013 0.000 3.023 290 T HA -0.080 4.271 4.350 0.003 0.000 0.266 290 T C 0.931 175.640 174.700 0.014 0.000 1.093 290 T CA -0.147 61.958 62.100 0.008 0.000 1.129 290 T CB -0.370 68.499 68.868 0.002 0.000 0.899 290 T HN 0.359 nan 8.240 nan 0.000 0.491 291 E N 1.274 121.485 120.200 0.019 0.000 2.442 291 E HA 0.218 4.570 4.350 0.003 0.000 0.262 291 E C -0.798 175.823 176.600 0.035 0.000 1.004 291 E CA -0.411 56.003 56.400 0.023 0.000 0.928 291 E CB 0.621 30.334 29.700 0.022 0.000 0.937 291 E HN 0.124 nan 8.360 nan 0.000 0.446 292 V N 5.514 125.450 119.914 0.036 0.000 2.567 292 V HA 0.255 4.377 4.120 0.003 0.000 0.289 292 V C 0.128 176.259 176.094 0.062 0.000 1.049 292 V CA -0.570 61.763 62.300 0.054 0.000 0.969 292 V CB 1.241 33.090 31.823 0.044 0.000 0.995 292 V HN 0.556 nan 8.190 nan 0.000 0.471 293 I N 5.655 126.280 120.570 0.092 0.000 2.509 293 I HA 0.476 4.648 4.170 0.003 0.000 0.293 293 I C -2.427 173.740 176.117 0.083 0.000 1.020 293 I CA -2.468 58.877 61.300 0.076 0.000 1.088 293 I CB 2.197 40.238 38.000 0.069 0.000 1.267 293 I HN 0.474 nan 8.210 nan 0.000 0.430 294 P HA 0.389 nan 4.420 nan 0.000 0.297 294 P C -0.662 176.641 177.300 0.005 0.000 1.331 294 P CA -0.488 62.634 63.100 0.038 0.000 0.803 294 P CB 1.173 32.889 31.700 0.026 0.000 0.929 295 L N 2.936 124.147 121.223 -0.020 0.000 2.461 295 L HA 0.175 4.517 4.340 0.003 0.000 0.272 295 L C 1.659 178.497 176.870 -0.052 0.000 1.197 295 L CA -0.087 54.708 54.840 -0.075 0.000 0.836 295 L CB 0.091 42.060 42.059 -0.150 0.000 1.105 295 L HN 0.465 nan 8.230 nan 0.000 0.477 296 T N -1.993 112.527 114.554 -0.057 0.000 2.788 296 T HA 0.111 4.462 4.350 0.003 0.000 0.287 296 T C 0.964 175.635 174.700 -0.048 0.000 1.007 296 T CA -0.810 61.265 62.100 -0.042 0.000 1.005 296 T CB 1.304 70.148 68.868 -0.040 0.000 1.012 296 T HN 0.529 nan 8.240 nan 0.000 0.530 297 E N 0.608 120.787 120.200 -0.036 0.000 2.110 297 E HA -0.126 4.226 4.350 0.003 0.000 0.193 297 E C 2.006 178.580 176.600 -0.044 0.000 0.988 297 E CA 1.180 57.558 56.400 -0.036 0.000 0.804 297 E CB -0.159 29.526 29.700 -0.026 0.000 0.745 297 E HN 0.706 nan 8.360 nan 0.000 0.458 298 E N 1.157 121.331 120.200 -0.043 0.000 2.023 298 E HA -0.166 4.186 4.350 0.003 0.000 0.196 298 E C 1.996 178.559 176.600 -0.062 0.000 1.003 298 E CA 1.529 57.902 56.400 -0.046 0.000 0.809 298 E CB -0.532 29.144 29.700 -0.041 0.000 0.755 298 E HN 0.270 nan 8.360 nan 0.000 0.449 299 A N 0.883 123.658 122.820 -0.075 0.000 1.940 299 A HA -0.271 4.050 4.320 0.003 0.000 0.219 299 A C 2.048 179.557 177.584 -0.126 0.000 1.176 299 A CA 1.835 53.809 52.037 -0.105 0.000 0.631 299 A CB -0.539 18.387 19.000 -0.124 0.000 0.814 299 A HN 0.242 nan 8.150 nan 0.000 0.446 300 E N -0.811 119.324 120.200 -0.110 0.000 2.051 300 E HA -0.193 4.159 4.350 0.003 0.000 0.192 300 E C 2.019 178.569 176.600 -0.082 0.000 0.991 300 E CA 1.295 57.632 56.400 -0.106 0.000 0.799 300 E CB -0.296 29.359 29.700 -0.075 0.000 0.748 300 E HN 0.587 nan 8.360 nan 0.000 0.449 301 L N 1.642 122.826 121.223 -0.064 0.000 1.989 301 L HA -0.237 4.105 4.340 0.003 0.000 0.211 301 L C 2.285 179.119 176.870 -0.060 0.000 1.071 301 L CA 2.208 57.017 54.840 -0.052 0.000 0.749 301 L CB -0.577 41.456 42.059 -0.043 0.000 0.890 301 L HN 0.085 nan 8.230 nan 0.000 0.431 302 E N -0.503 119.656 120.200 -0.067 0.000 2.136 302 E HA -0.295 4.057 4.350 0.003 0.000 0.202 302 E C 2.247 178.801 176.600 -0.077 0.000 1.019 302 E CA 2.153 58.511 56.400 -0.070 0.000 0.819 302 E CB -0.331 29.323 29.700 -0.077 0.000 0.739 302 E HN 0.652 nan 8.360 nan 0.000 0.458 303 L N -0.121 121.043 121.223 -0.097 0.000 2.027 303 L HA -0.158 4.184 4.340 0.003 0.000 0.206 303 L C 2.621 179.452 176.870 -0.066 0.000 1.074 303 L CA 1.166 55.946 54.840 -0.099 0.000 0.745 303 L CB -0.557 41.413 42.059 -0.147 0.000 0.898 303 L HN 0.285 nan 8.230 nan 0.000 0.433 304 A N -0.325 122.459 122.820 -0.059 0.000 1.892 304 A HA -0.280 4.041 4.320 0.003 0.000 0.218 304 A C 2.058 179.615 177.584 -0.045 0.000 1.188 304 A CA 1.965 53.977 52.037 -0.043 0.000 0.631 304 A CB -0.589 18.389 19.000 -0.037 0.000 0.822 304 A HN 0.498 nan 8.150 nan 0.000 0.447 305 E N -0.468 119.702 120.200 -0.050 0.000 2.153 305 E HA -0.177 4.175 4.350 0.003 0.000 0.194 305 E C 1.620 178.181 176.600 -0.066 0.000 0.988 305 E CA 1.098 57.467 56.400 -0.053 0.000 0.811 305 E CB -0.162 29.508 29.700 -0.050 0.000 0.746 305 E HN 0.596 nan 8.360 nan 0.000 0.466 306 N N 0.597 119.258 118.700 -0.064 0.000 2.207 306 N HA -0.055 4.686 4.740 0.003 0.000 0.182 306 N C 1.670 177.133 175.510 -0.078 0.000 1.020 306 N CA 0.672 53.679 53.050 -0.071 0.000 0.858 306 N CB -0.198 38.264 38.487 -0.042 0.000 0.991 306 N HN 0.101 nan 8.380 nan 0.000 0.427 307 R N 1.056 121.525 120.500 -0.052 0.000 2.091 307 R HA -0.055 4.287 4.340 0.003 0.000 0.238 307 R C 1.780 178.040 176.300 -0.067 0.000 1.136 307 R CA 0.957 57.032 56.100 -0.042 0.000 0.959 307 R CB -0.082 30.205 30.300 -0.021 0.000 0.856 307 R HN 0.294 nan 8.270 nan 0.000 0.437 308 E N 0.783 120.942 120.200 -0.070 0.000 2.051 308 E HA -0.180 4.172 4.350 0.003 0.000 0.192 308 E C 2.113 178.640 176.600 -0.123 0.000 0.991 308 E CA 1.160 57.516 56.400 -0.072 0.000 0.799 308 E CB -0.166 29.501 29.700 -0.055 0.000 0.748 308 E HN 0.381 nan 8.360 nan 0.000 0.449 309 I N 0.982 121.445 120.570 -0.178 0.000 2.208 309 I HA -0.279 3.892 4.170 0.003 0.000 0.245 309 I C 2.238 178.045 176.117 -0.517 0.000 1.097 309 I CA 1.039 62.151 61.300 -0.313 0.000 1.363 309 I CB -0.294 37.506 38.000 -0.333 0.000 1.051 309 I HN 0.041 nan 8.210 nan 0.000 0.413 310 L N 0.335 121.309 121.223 -0.417 0.000 2.610 310 L HA -0.060 4.282 4.340 0.003 0.000 0.232 310 L C 2.172 178.965 176.870 -0.128 0.000 1.149 310 L CA 0.475 55.113 54.840 -0.337 0.000 0.872 310 L CB -0.488 41.498 42.059 -0.122 0.000 0.992 310 L HN 0.157 nan 8.230 nan 0.000 0.447 311 K N 0.302 120.639 120.400 -0.106 0.000 2.283 311 K HA -0.006 4.316 4.320 0.003 0.000 0.202 311 K C 0.102 176.711 176.600 0.015 0.000 1.048 311 K CA 0.827 57.097 56.287 -0.029 0.000 0.948 311 K CB 0.291 32.778 32.500 -0.022 0.000 0.742 311 K HN 0.418 nan 8.250 nan 0.000 0.458 312 E N -0.810 119.401 120.200 0.018 0.000 2.446 312 E HA 0.283 4.634 4.350 0.003 0.000 0.276 312 E C -2.755 173.959 176.600 0.190 0.000 0.969 312 E CA -2.270 54.189 56.400 0.099 0.000 0.800 312 E CB 1.897 31.664 29.700 0.112 0.000 1.341 312 E HN -0.182 nan 8.360 nan 0.000 0.460 313 P HA 0.004 nan 4.420 nan 0.000 0.272 313 P C -0.727 176.737 177.300 0.274 0.000 1.230 313 P CA -0.390 62.874 63.100 0.272 0.000 0.788 313 P CB 0.497 32.311 31.700 0.190 0.000 0.949 314 V N 3.806 123.829 119.914 0.181 0.000 2.599 314 V HA -0.034 4.088 4.120 0.003 0.000 0.300 314 V C 0.377 176.517 176.094 0.077 0.000 1.034 314 V CA 0.296 62.619 62.300 0.039 0.000 1.115 314 V CB -0.824 30.825 31.823 -0.291 0.000 0.934 314 V HN 0.472 nan 8.190 nan 0.000 0.485 315 H N 4.819 123.902 119.070 0.021 0.000 2.895 315 H HA 0.323 4.881 4.556 0.003 0.000 0.371 315 H C 1.407 176.660 175.328 -0.124 0.000 1.219 315 H CA 0.250 56.278 56.048 -0.032 0.000 1.431 315 H CB 0.506 30.270 29.762 0.002 0.000 1.414 315 H HN 1.106 nan 8.280 nan 0.000 0.617 316 G N 0.714 109.446 108.800 -0.114 0.000 2.162 316 G HA2 -0.288 3.674 3.960 0.003 0.000 0.260 316 G HA3 -0.288 3.674 3.960 0.003 0.000 0.260 316 G C 0.024 174.600 174.900 -0.540 0.000 0.976 316 G CA 0.284 45.187 45.100 -0.329 0.000 0.655 316 G HN 0.478 nan 8.290 nan 0.000 0.533 317 V N 1.393 121.029 119.914 -0.464 0.000 2.368 317 V HA 0.608 4.730 4.120 0.003 0.000 0.266 317 V C -0.104 175.774 176.094 -0.360 0.000 1.045 317 V CA -0.435 61.687 62.300 -0.297 0.000 0.899 317 V CB 0.228 31.997 31.823 -0.091 0.000 1.006 317 V HN 0.250 nan 8.190 nan 0.000 0.470 318 Y N 3.280 123.638 120.300 0.096 0.000 2.536 318 Y HA 0.487 5.039 4.550 0.003 0.000 0.347 318 Y C -0.254 175.726 175.900 0.133 0.000 1.000 318 Y CA -1.687 56.490 58.100 0.129 0.000 1.051 318 Y CB 1.391 39.908 38.460 0.094 0.000 1.259 318 Y HN 0.618 nan 8.280 nan 0.000 0.468 319 Y N 2.051 122.497 120.300 0.244 0.000 2.309 319 Y HA 0.357 4.909 4.550 0.003 0.000 0.327 319 Y C -0.415 175.516 175.900 0.052 0.000 1.172 319 Y CA -0.274 57.875 58.100 0.082 0.000 1.280 319 Y CB 0.819 39.355 38.460 0.127 0.000 1.234 319 Y HN 0.601 nan 8.280 nan 0.000 0.512 320 D N 7.830 127.729 120.400 -0.835 0.000 2.454 320 D HA 0.301 4.943 4.640 0.003 0.000 0.247 320 D C -2.250 173.449 176.300 -1.002 0.000 1.129 320 D CA -2.549 51.068 54.000 -0.640 0.000 0.877 320 D CB 1.959 42.560 40.800 -0.332 0.000 1.082 320 D HN 0.333 nan 8.370 nan 0.000 0.537 321 P HA -0.185 nan 4.420 nan 0.000 0.216 321 P C 1.302 178.502 177.300 -0.167 0.000 1.154 321 P CA 1.441 64.390 63.100 -0.252 0.000 0.865 321 P CB 0.147 31.906 31.700 0.097 0.000 0.789 322 S N -2.189 113.421 115.700 -0.149 0.000 2.595 322 S HA -0.071 4.401 4.470 0.003 0.000 0.235 322 S C 0.813 175.346 174.600 -0.112 0.000 0.974 322 S CA 0.382 58.530 58.200 -0.088 0.000 0.942 322 S CB -0.733 62.427 63.200 -0.066 0.000 0.766 322 S HN 0.098 nan 8.310 nan 0.000 0.536 323 K N 0.838 121.123 120.400 -0.192 0.000 2.221 323 K HA 0.283 4.605 4.320 0.003 0.000 0.243 323 K C -1.196 175.297 176.600 -0.179 0.000 0.968 323 K CA -0.812 55.369 56.287 -0.177 0.000 0.846 323 K CB 0.971 33.347 32.500 -0.207 0.000 1.141 323 K HN 0.063 nan 8.250 nan 0.000 0.434 324 D N 2.156 122.470 120.400 -0.143 0.000 2.372 324 D HA 0.064 4.706 4.640 0.003 0.000 0.243 324 D C -0.496 175.676 176.300 -0.212 0.000 1.121 324 D CA -0.056 53.856 54.000 -0.145 0.000 0.898 324 D CB 0.946 41.672 40.800 -0.124 0.000 1.202 324 D HN 0.156 nan 8.370 nan 0.000 0.428 325 L N 2.939 124.021 121.223 -0.235 0.000 2.282 325 L HA 0.404 4.746 4.340 0.003 0.000 0.288 325 L C -0.485 176.137 176.870 -0.412 0.000 1.033 325 L CA -0.314 54.320 54.840 -0.344 0.000 0.807 325 L CB 0.880 42.730 42.059 -0.348 0.000 1.209 325 L HN 0.263 nan 8.230 nan 0.000 0.423 326 I N 3.715 123.941 120.570 -0.574 0.000 2.648 326 I HA 0.763 4.935 4.170 0.003 0.000 0.304 326 I C -0.296 175.325 176.117 -0.828 0.000 1.009 326 I CA -0.867 60.005 61.300 -0.714 0.000 1.114 326 I CB 1.981 39.456 38.000 -0.876 0.000 1.293 326 I HN 0.690 nan 8.210 nan 0.000 0.449 327 A N 3.978 126.356 122.820 -0.736 0.000 2.375 327 A HA 0.544 4.865 4.320 0.003 0.000 0.295 327 A C -0.933 176.451 177.584 -0.334 0.000 1.066 327 A CA -0.469 51.195 52.037 -0.622 0.000 0.722 327 A CB 1.266 19.610 19.000 -1.093 0.000 1.206 327 A HN 0.758 nan 8.150 nan 0.000 0.435 328 E N 2.712 122.869 120.200 -0.071 0.000 2.171 328 E HA 0.657 5.008 4.350 0.003 0.000 0.271 328 E C -1.219 175.474 176.600 0.156 0.000 0.916 328 E CA -0.442 56.008 56.400 0.084 0.000 0.774 328 E CB 1.128 30.946 29.700 0.198 0.000 1.128 328 E HN 0.654 nan 8.360 nan 0.000 0.403 329 I N 2.907 123.592 120.570 0.192 0.000 2.603 329 I HA 0.309 4.481 4.170 0.003 0.000 0.300 329 I C -0.651 175.620 176.117 0.257 0.000 1.017 329 I CA -0.916 60.548 61.300 0.274 0.000 1.098 329 I CB 2.019 40.207 38.000 0.312 0.000 1.279 329 I HN 0.422 nan 8.210 nan 0.000 0.437 330 Q N 3.516 123.480 119.800 0.274 0.000 2.375 330 Q HA 0.348 4.690 4.340 0.003 0.000 0.271 330 Q C -0.814 175.241 176.000 0.090 0.000 1.074 330 Q CA -0.835 55.071 55.803 0.171 0.000 0.808 330 Q CB 2.587 31.394 28.738 0.115 0.000 1.327 330 Q HN 0.333 nan 8.270 nan 0.000 0.441 331 K N 2.296 122.627 120.400 -0.114 0.000 2.219 331 K HA 0.082 4.404 4.320 0.003 0.000 0.280 331 K C 0.135 176.485 176.600 -0.417 0.000 1.104 331 K CA -0.023 55.902 56.287 -0.604 0.000 0.925 331 K CB 0.541 32.696 32.500 -0.576 0.000 1.261 331 K HN 0.553 nan 8.250 nan 0.000 0.445 332 Q N 2.073 121.636 119.800 -0.396 0.000 2.436 332 Q HA 0.025 4.367 4.340 0.003 0.000 0.209 332 Q C 0.695 176.545 176.000 -0.249 0.000 0.965 332 Q CA 0.860 56.525 55.803 -0.230 0.000 0.910 332 Q CB 0.237 28.895 28.738 -0.133 0.000 0.980 332 Q HN 0.987 nan 8.270 nan 0.000 0.491 333 G N 0.755 109.329 108.800 -0.377 0.000 2.707 333 G HA2 -0.218 3.744 3.960 0.003 0.000 0.686 333 G HA3 -0.218 3.744 3.960 0.003 0.000 0.686 333 G C -0.583 174.197 174.900 -0.199 0.000 1.315 333 G CA -0.339 44.602 45.100 -0.266 0.000 0.832 333 G HN 0.165 nan 8.290 nan 0.000 0.573 334 Q N -1.728 117.996 119.800 -0.125 0.000 2.457 334 Q HA -0.213 4.129 4.340 0.003 0.000 0.283 334 Q C 1.737 177.703 176.000 -0.057 0.000 1.234 334 Q CA 2.666 58.426 55.803 -0.071 0.000 0.877 334 Q CB -1.939 26.763 28.738 -0.061 0.000 1.250 334 Q HN 2.974 nan 8.270 nan 0.000 0.481 335 G N -0.740 108.028 108.800 -0.053 0.000 2.155 335 G HA2 -0.335 3.626 3.960 0.003 0.000 0.257 335 G HA3 -0.335 3.626 3.960 0.003 0.000 0.257 335 G C 0.003 174.935 174.900 0.053 0.000 0.983 335 G CA 0.821 45.958 45.100 0.062 0.000 0.676 335 G HN 0.353 nan 8.290 nan 0.000 0.528 336 Q N -1.057 118.646 119.800 -0.162 0.000 2.241 336 Q HA 0.681 5.023 4.340 0.003 0.000 0.254 336 Q C -0.683 175.130 176.000 -0.312 0.000 0.917 336 Q CA -0.200 55.545 55.803 -0.097 0.000 0.919 336 Q CB 0.817 29.507 28.738 -0.080 0.000 1.237 336 Q HN 0.410 nan 8.270 nan 0.000 0.434 337 W N 0.971 122.343 121.300 0.120 0.000 2.957 337 W HA 0.482 5.143 4.660 0.003 0.000 0.336 337 W C -0.580 176.078 176.519 0.231 0.000 1.087 337 W CA -0.805 56.651 57.345 0.184 0.000 1.235 337 W CB 1.413 31.028 29.460 0.257 0.000 1.399 337 W HN 0.508 nan 8.180 nan 0.000 0.480 338 T N 0.232 114.999 114.554 0.356 0.000 2.859 338 T HA 0.794 5.146 4.350 0.003 0.000 0.281 338 T C -0.972 173.897 174.700 0.282 0.000 1.005 338 T CA -0.544 61.703 62.100 0.245 0.000 1.025 338 T CB 1.381 70.319 68.868 0.115 0.000 0.977 338 T HN 0.394 nan 8.240 nan 0.000 0.458 339 Y N -0.055 120.268 120.300 0.038 0.000 2.609 339 Y HA 0.833 5.385 4.550 0.003 0.000 0.342 339 Y C -1.335 174.511 175.900 -0.090 0.000 1.058 339 Y CA -1.606 56.493 58.100 -0.002 0.000 1.055 339 Y CB 1.506 39.994 38.460 0.047 0.000 1.292 339 Y HN 0.619 nan 8.280 nan 0.000 0.476 340 Q N 1.756 121.564 119.800 0.013 0.000 2.281 340 Q HA 0.582 4.924 4.340 0.003 0.000 0.263 340 Q C -1.617 174.453 176.000 0.117 0.000 0.989 340 Q CA -0.454 55.334 55.803 -0.026 0.000 0.852 340 Q CB 2.971 31.660 28.738 -0.080 0.000 1.337 340 Q HN 0.753 nan 8.270 nan 0.000 0.418 341 I N 3.675 124.301 120.570 0.094 0.000 2.359 341 I HA 0.649 4.821 4.170 0.003 0.000 0.294 341 I C -0.814 175.302 176.117 -0.001 0.000 0.987 341 I CA -0.935 60.325 61.300 -0.066 0.000 1.225 341 I CB 0.575 38.577 38.000 0.003 0.000 1.366 341 I HN 0.685 nan 8.210 nan 0.000 0.466 342 Y N 2.804 123.008 120.300 -0.160 0.000 2.713 342 Y HA 0.407 4.959 4.550 0.003 0.000 0.335 342 Y C -0.528 175.259 175.900 -0.190 0.000 1.222 342 Y CA -0.978 57.031 58.100 -0.151 0.000 1.061 342 Y CB 0.964 39.352 38.460 -0.119 0.000 1.314 342 Y HN 0.456 nan 8.280 nan 0.000 0.453 343 Q N -0.439 119.386 119.800 0.041 0.000 2.288 343 Q HA 0.293 4.635 4.340 0.003 0.000 0.256 343 Q C -0.731 175.309 176.000 0.065 0.000 0.835 343 Q CA 0.050 55.814 55.803 -0.064 0.000 0.958 343 Q CB 1.465 30.103 28.738 -0.166 0.000 1.125 343 Q HN 0.552 nan 8.270 nan 0.000 0.513 344 E N 1.030 121.306 120.200 0.127 0.000 2.266 344 E HA 0.373 4.725 4.350 0.003 0.000 0.268 344 E C -2.687 173.879 176.600 -0.057 0.000 0.879 344 E CA -2.361 54.062 56.400 0.039 0.000 0.762 344 E CB 1.856 31.552 29.700 -0.007 0.000 1.199 344 E HN -0.149 nan 8.360 nan 0.000 0.422 345 P HA 0.071 nan 4.420 nan 0.000 0.263 345 P C -0.436 176.588 177.300 -0.460 0.000 1.195 345 P CA 0.388 63.122 63.100 -0.609 0.000 0.762 345 P CB -0.063 31.320 31.700 -0.529 0.000 0.799 346 F N 0.718 120.439 119.950 -0.382 0.000 2.748 346 F HA -0.253 4.276 4.527 0.003 0.000 0.370 346 F C 0.464 176.124 175.800 -0.233 0.000 0.620 346 F CA 0.722 58.535 58.000 -0.312 0.000 1.233 346 F CB -1.721 37.058 39.000 -0.369 0.000 1.708 346 F HN 0.329 nan 8.300 nan 0.000 0.298 347 K N 1.448 121.804 120.400 -0.074 0.000 2.533 347 K HA 0.272 4.593 4.320 0.003 0.000 0.207 347 K C -0.350 176.267 176.600 0.028 0.000 1.052 347 K CA -0.517 55.753 56.287 -0.028 0.000 1.030 347 K CB 0.428 32.912 32.500 -0.026 0.000 1.522 347 K HN 0.023 nan 8.250 nan 0.000 0.543 348 N N 2.254 120.986 118.700 0.054 0.000 2.497 348 N HA 0.074 4.816 4.740 0.003 0.000 0.271 348 N C 0.752 176.342 175.510 0.134 0.000 1.142 348 N CA 0.002 53.128 53.050 0.126 0.000 0.965 348 N CB 1.156 39.723 38.487 0.134 0.000 1.077 348 N HN 0.364 nan 8.380 nan 0.000 0.462 349 L N 1.019 122.340 121.223 0.163 0.000 2.591 349 L HA 0.181 4.522 4.340 0.003 0.000 0.228 349 L C 0.782 177.828 176.870 0.293 0.000 1.133 349 L CA 0.429 55.411 54.840 0.238 0.000 0.880 349 L CB -0.056 42.135 42.059 0.222 0.000 1.033 349 L HN 0.559 nan 8.230 nan 0.000 0.450 350 K N -0.255 120.271 120.400 0.209 0.000 2.927 350 K HA 0.170 4.492 4.320 0.003 0.000 0.305 350 K C -1.394 175.235 176.600 0.048 0.000 1.129 350 K CA -0.271 56.113 56.287 0.163 0.000 0.898 350 K CB 1.004 33.639 32.500 0.225 0.000 1.401 350 K HN -0.083 nan 8.250 nan 0.000 0.372 351 T N -0.291 114.230 114.554 -0.054 0.000 2.909 351 T HA 0.891 5.243 4.350 0.003 0.000 0.299 351 T C -0.106 174.315 174.700 -0.465 0.000 1.073 351 T CA -0.175 61.769 62.100 -0.260 0.000 0.999 351 T CB 1.985 70.809 68.868 -0.074 0.000 1.098 351 T HN 0.801 nan 8.240 nan 0.000 0.477 352 G N 0.509 108.730 108.800 -0.965 0.000 2.663 352 G HA2 0.679 4.641 3.960 0.003 0.000 0.299 352 G HA3 0.679 4.641 3.960 0.003 0.000 0.299 352 G C -2.012 172.667 174.900 -0.368 0.000 1.372 352 G CA -1.036 43.614 45.100 -0.751 0.000 0.781 352 G HN 0.861 nan 8.290 nan 0.000 0.491 353 K N -1.344 119.133 120.400 0.128 0.000 2.508 353 K HA 0.660 4.982 4.320 0.003 0.000 0.260 353 K C -2.312 174.574 176.600 0.476 0.000 0.949 353 K CA -0.938 55.524 56.287 0.292 0.000 0.834 353 K CB 2.605 35.201 32.500 0.160 0.000 1.365 353 K HN 0.595 nan 8.250 nan 0.000 0.437 354 Y N 1.234 121.722 120.300 0.313 0.000 2.362 354 Y HA 0.588 5.140 4.550 0.003 0.000 0.326 354 Y C -1.693 174.375 175.900 0.281 0.000 1.083 354 Y CA -0.612 57.640 58.100 0.252 0.000 1.073 354 Y CB 1.779 40.354 38.460 0.191 0.000 1.211 354 Y HN 0.678 nan 8.280 nan 0.000 0.433 355 A N 6.758 129.370 122.820 -0.347 0.000 2.306 355 A HA 0.661 4.983 4.320 0.003 0.000 0.314 355 A C -0.279 176.919 177.584 -0.644 0.000 1.164 355 A CA -0.850 51.009 52.037 -0.297 0.000 0.822 355 A CB 0.472 19.394 19.000 -0.130 0.000 1.130 355 A HN 0.943 nan 8.150 nan 0.000 0.496 356 R N 1.920 122.247 120.500 -0.289 0.000 2.817 356 R HA 0.277 4.618 4.340 0.003 0.000 0.264 356 R C -0.459 175.719 176.300 -0.204 0.000 1.009 356 R CA 0.247 56.213 56.100 -0.223 0.000 1.133 356 R CB 0.145 30.441 30.300 -0.008 0.000 1.013 356 R HN 0.620 nan 8.270 nan 0.000 0.453 357 M N 1.594 121.120 119.600 -0.123 0.000 2.367 357 M HA 0.253 4.734 4.480 0.003 0.000 0.339 357 M C 0.407 176.657 176.300 -0.084 0.000 1.177 357 M CA -0.791 54.470 55.300 -0.066 0.000 1.068 357 M CB 1.586 34.185 32.600 -0.001 0.000 1.602 357 M HN 0.617 nan 8.290 nan 0.000 0.457 358 R N 1.240 121.709 120.500 -0.052 0.000 2.486 358 R HA -0.002 4.340 4.340 0.003 0.000 0.304 358 R C 0.747 176.960 176.300 -0.143 0.000 0.913 358 R CA 1.690 57.760 56.100 -0.050 0.000 1.124 358 R CB -0.270 30.031 30.300 0.001 0.000 0.891 358 R HN 0.984 nan 8.270 nan 0.000 0.410 359 G N 2.346 110.917 108.800 -0.382 0.000 2.284 359 G HA2 -0.318 3.644 3.960 0.003 0.000 0.216 359 G HA3 -0.318 3.644 3.960 0.003 0.000 0.216 359 G C 0.589 174.949 174.900 -0.901 0.000 1.009 359 G CA 0.166 44.872 45.100 -0.658 0.000 0.625 359 G HN 0.817 nan 8.290 nan 0.000 0.501 360 A N 1.567 124.066 122.820 -0.535 0.000 2.238 360 A HA 0.345 4.667 4.320 0.003 0.000 0.208 360 A C 1.683 179.147 177.584 -0.200 0.000 1.177 360 A CA 1.297 53.159 52.037 -0.292 0.000 0.804 360 A CB -1.031 17.878 19.000 -0.151 0.000 0.823 360 A HN 0.951 nan 8.150 nan 0.000 0.482 361 H N 0.266 119.337 119.070 0.003 0.000 2.450 361 H HA -0.208 4.350 4.556 0.003 0.000 0.291 361 H C 1.153 176.481 175.328 0.000 0.000 1.128 361 H CA 1.567 57.617 56.048 0.003 0.000 1.203 361 H CB -0.891 28.871 29.762 -0.000 0.000 1.356 361 H HN 0.569 nan 8.280 nan 0.000 0.503 362 T N -2.544 112.119 114.554 0.182 0.000 3.252 362 T HA 0.162 4.514 4.350 0.003 0.000 0.286 362 T C 0.152 174.860 174.700 0.014 0.000 1.013 362 T CA -0.635 61.517 62.100 0.088 0.000 0.914 362 T CB 0.116 69.033 68.868 0.083 0.000 1.131 362 T HN 0.134 nan 8.240 nan 0.000 0.529 363 N N 1.077 119.768 118.700 -0.015 0.000 2.577 363 N HA 0.261 5.003 4.740 0.003 0.000 0.275 363 N C -0.533 174.936 175.510 -0.069 0.000 1.091 363 N CA -0.225 52.768 53.050 -0.096 0.000 0.843 363 N CB 1.981 40.362 38.487 -0.178 0.000 1.295 363 N HN -0.048 nan 8.380 nan 0.000 0.530 364 D N 1.799 122.205 120.400 0.010 0.000 2.077 364 D HA -0.124 4.518 4.640 0.003 0.000 0.193 364 D C 1.949 178.251 176.300 0.004 0.000 0.989 364 D CA 1.257 55.358 54.000 0.169 0.000 0.831 364 D CB -0.000 40.960 40.800 0.268 0.000 0.979 364 D HN 0.306 nan 8.370 nan 0.000 0.449 365 V N 1.112 120.995 119.914 -0.052 0.000 2.311 365 V HA -0.345 3.777 4.120 0.003 0.000 0.256 365 V C 2.371 178.278 176.094 -0.312 0.000 1.077 365 V CA 2.169 64.415 62.300 -0.089 0.000 1.067 365 V CB -0.577 31.183 31.823 -0.105 0.000 0.659 365 V HN 0.255 nan 8.190 nan 0.000 0.451 366 K N -0.513 119.535 120.400 -0.588 0.000 2.025 366 K HA -0.229 4.092 4.320 0.003 0.000 0.207 366 K C 2.302 178.722 176.600 -0.300 0.000 1.049 366 K CA 1.796 57.653 56.287 -0.717 0.000 0.933 366 K CB -0.127 31.954 32.500 -0.698 0.000 0.714 366 K HN 0.589 nan 8.250 nan 0.000 0.438 367 Q N 0.683 120.347 119.800 -0.226 0.000 2.020 367 Q HA -0.145 4.196 4.340 0.003 0.000 0.202 367 Q C 2.263 178.007 176.000 -0.426 0.000 0.982 367 Q CA 1.442 57.125 55.803 -0.201 0.000 0.838 367 Q CB -0.147 28.506 28.738 -0.142 0.000 0.899 367 Q HN 0.326 nan 8.270 nan 0.000 0.423 368 L N 0.835 121.688 121.223 -0.618 0.000 1.990 368 L HA -0.260 4.082 4.340 0.003 0.000 0.213 368 L C 2.709 179.475 176.870 -0.175 0.000 1.072 368 L CA 2.199 56.692 54.840 -0.580 0.000 0.755 368 L CB -1.010 40.877 42.059 -0.286 0.000 0.889 368 L HN 0.541 nan 8.230 nan 0.000 0.432 369 T N -2.686 111.906 114.554 0.063 0.000 2.580 369 T HA -0.287 4.065 4.350 0.003 0.000 0.265 369 T C 1.536 176.254 174.700 0.029 0.000 1.063 369 T CA 1.682 63.932 62.100 0.250 0.000 1.170 369 T CB -0.784 68.254 68.868 0.283 0.000 0.863 369 T HN 0.451 nan 8.240 nan 0.000 0.418 370 E N 2.093 122.245 120.200 -0.079 0.000 2.065 370 E HA -0.179 4.173 4.350 0.003 0.000 0.201 370 E C 2.721 179.094 176.600 -0.379 0.000 1.016 370 E CA 1.244 57.541 56.400 -0.172 0.000 0.818 370 E CB -0.653 29.005 29.700 -0.069 0.000 0.749 370 E HN 0.694 nan 8.360 nan 0.000 0.453 371 A N 1.351 123.850 122.820 -0.535 0.000 1.859 371 A HA -0.241 4.080 4.320 0.003 0.000 0.218 371 A C 2.635 179.962 177.584 -0.428 0.000 1.209 371 A CA 2.153 53.751 52.037 -0.732 0.000 0.639 371 A CB -1.193 17.465 19.000 -0.571 0.000 0.835 371 A HN 0.142 nan 8.150 nan 0.000 0.450 372 V N 0.189 119.931 119.914 -0.287 0.000 2.250 372 V HA -0.425 3.697 4.120 0.003 0.000 0.250 372 V C 2.708 178.720 176.094 -0.136 0.000 1.060 372 V CA 2.598 64.702 62.300 -0.327 0.000 1.030 372 V CB -1.273 30.355 31.823 -0.326 0.000 0.643 372 V HN 0.689 nan 8.190 nan 0.000 0.445 373 Q N -0.279 119.479 119.800 -0.071 0.000 2.077 373 Q HA -0.303 4.039 4.340 0.003 0.000 0.206 373 Q C 2.406 178.430 176.000 0.041 0.000 0.989 373 Q CA 2.084 57.884 55.803 -0.006 0.000 0.853 373 Q CB -0.327 28.222 28.738 -0.315 0.000 0.907 373 Q HN 0.638 nan 8.270 nan 0.000 0.418 374 K N 0.985 121.296 120.400 -0.149 0.000 2.026 374 K HA -0.144 4.178 4.320 0.003 0.000 0.208 374 K C 1.961 178.415 176.600 -0.242 0.000 1.048 374 K CA 1.181 57.346 56.287 -0.204 0.000 0.929 374 K CB -0.068 32.200 32.500 -0.387 0.000 0.713 374 K HN 0.152 nan 8.250 nan 0.000 0.439 375 I N 0.761 121.168 120.570 -0.272 0.000 2.493 375 I HA -0.213 3.959 4.170 0.003 0.000 0.254 375 I C 1.871 177.964 176.117 -0.040 0.000 1.160 375 I CA 1.122 62.268 61.300 -0.256 0.000 1.445 375 I CB -0.272 37.635 38.000 -0.156 0.000 1.086 375 I HN 0.236 nan 8.210 nan 0.000 0.433 376 T N -0.206 114.399 114.554 0.085 0.000 2.851 376 T HA -0.117 4.234 4.350 0.003 0.000 0.262 376 T C 2.041 176.594 174.700 -0.245 0.000 1.043 376 T CA 1.854 63.955 62.100 0.002 0.000 1.140 376 T CB -0.489 68.398 68.868 0.031 0.000 0.872 376 T HN 0.509 nan 8.240 nan 0.000 0.446 377 T N 1.326 115.806 114.554 -0.123 0.000 2.746 377 T HA -0.074 4.278 4.350 0.003 0.000 0.267 377 T C 1.771 176.390 174.700 -0.136 0.000 1.039 377 T CA 1.096 63.154 62.100 -0.071 0.000 1.142 377 T CB -0.408 68.578 68.868 0.198 0.000 0.866 377 T HN 0.407 nan 8.240 nan 0.000 0.444 378 E N 0.980 121.059 120.200 -0.202 0.000 2.038 378 E HA -0.159 4.193 4.350 0.003 0.000 0.195 378 E C 2.542 179.012 176.600 -0.216 0.000 1.000 378 E CA 1.349 57.517 56.400 -0.387 0.000 0.803 378 E CB -0.345 28.855 29.700 -0.833 0.000 0.750 378 E HN 0.527 nan 8.360 nan 0.000 0.448 379 S N 0.629 116.241 115.700 -0.146 0.000 2.369 379 S HA -0.220 4.251 4.470 0.003 0.000 0.225 379 S C 2.043 176.582 174.600 -0.101 0.000 1.043 379 S CA 1.440 59.668 58.200 0.047 0.000 1.074 379 S CB -0.394 62.842 63.200 0.060 0.000 0.962 379 S HN 0.209 nan 8.310 nan 0.000 0.433 380 I N 1.058 121.457 120.570 -0.284 0.000 2.113 380 I HA -0.202 3.970 4.170 0.003 0.000 0.242 380 I C 2.328 178.233 176.117 -0.353 0.000 1.064 380 I CA 1.482 62.530 61.300 -0.420 0.000 1.320 380 I CB -0.674 36.908 38.000 -0.696 0.000 1.028 380 I HN 0.218 nan 8.210 nan 0.000 0.406 381 V N 1.146 120.855 119.914 -0.340 0.000 2.453 381 V HA -0.289 3.833 4.120 0.003 0.000 0.252 381 V C 2.138 178.057 176.094 -0.292 0.000 1.068 381 V CA 1.987 64.154 62.300 -0.221 0.000 1.070 381 V CB -0.427 31.404 31.823 0.014 0.000 0.664 381 V HN 0.377 nan 8.190 nan 0.000 0.461 382 I N -2.361 117.871 120.570 -0.564 0.000 2.628 382 I HA -0.053 4.119 4.170 0.003 0.000 0.255 382 I C 1.853 177.086 176.117 -1.474 0.000 1.119 382 I CA 1.053 61.745 61.300 -1.013 0.000 1.448 382 I CB -0.127 36.914 38.000 -1.598 0.000 1.133 382 I HN 0.368 nan 8.210 nan 0.000 0.438 383 W N 0.420 121.253 121.300 -0.779 0.000 2.714 383 W HA 0.392 5.054 4.660 0.003 0.000 0.353 383 W C 1.310 177.454 176.519 -0.626 0.000 0.999 383 W CA 0.434 57.262 57.345 -0.862 0.000 1.629 383 W CB 0.072 29.040 29.460 -0.821 0.000 1.106 383 W HN 0.299 nan 8.180 nan 0.000 0.545 384 G N 2.562 111.143 108.800 -0.364 0.000 2.148 384 G HA2 -0.305 3.657 3.960 0.003 0.000 0.254 384 G HA3 -0.305 3.657 3.960 0.003 0.000 0.254 384 G C 0.160 175.125 174.900 0.108 0.000 0.981 384 G CA 0.908 46.012 45.100 0.007 0.000 0.670 384 G HN 0.335 nan 8.290 nan 0.000 0.528 385 K N -0.632 119.758 120.400 -0.018 0.000 2.508 385 K HA 0.711 5.033 4.320 0.003 0.000 0.260 385 K C -0.123 176.404 176.600 -0.122 0.000 0.949 385 K CA -0.372 55.925 56.287 0.017 0.000 0.834 385 K CB 1.445 34.024 32.500 0.131 0.000 1.365 385 K HN 0.392 nan 8.250 nan 0.000 0.437 386 T N -0.294 114.195 114.554 -0.109 0.000 2.910 386 T HA 0.408 4.760 4.350 0.003 0.000 0.293 386 T C -1.947 172.719 174.700 -0.056 0.000 1.015 386 T CA -1.283 60.750 62.100 -0.112 0.000 1.094 386 T CB 0.819 69.666 68.868 -0.035 0.000 0.968 386 T HN 0.485 nan 8.240 nan 0.000 0.521 387 P HA 0.361 nan 4.420 nan 0.000 0.280 387 P C -0.850 176.334 177.300 -0.193 0.000 1.272 387 P CA -0.859 62.091 63.100 -0.250 0.000 0.819 387 P CB 0.868 32.275 31.700 -0.488 0.000 1.122 388 K N 1.333 121.575 120.400 -0.262 0.000 2.211 388 K HA 0.353 4.675 4.320 0.003 0.000 0.275 388 K C -1.003 175.457 176.600 -0.234 0.000 1.024 388 K CA -0.601 55.601 56.287 -0.142 0.000 0.887 388 K CB -0.117 32.294 32.500 -0.147 0.000 1.084 388 K HN 0.317 nan 8.250 nan 0.000 0.463 389 F N 2.395 122.279 119.950 -0.109 0.000 2.399 389 F HA 0.359 4.888 4.527 0.003 0.000 0.334 389 F C 0.800 176.501 175.800 -0.164 0.000 1.097 389 F CA -0.429 57.499 58.000 -0.119 0.000 1.076 389 F CB 1.281 40.229 39.000 -0.087 0.000 1.162 389 F HN 0.194 nan 8.300 nan 0.000 0.495 390 K N 4.529 124.942 120.400 0.021 0.000 2.414 390 K HA 0.442 4.763 4.320 0.003 0.000 0.251 390 K C -1.223 175.362 176.600 -0.025 0.000 1.037 390 K CA -0.294 55.971 56.287 -0.036 0.000 0.980 390 K CB 0.874 33.373 32.500 -0.000 0.000 1.280 390 K HN 0.484 nan 8.250 nan 0.000 0.451 391 L N 4.980 126.100 121.223 -0.171 0.000 2.276 391 L HA 0.319 4.661 4.340 0.003 0.000 0.286 391 L C -1.777 175.081 176.870 -0.019 0.000 1.061 391 L CA -2.017 52.715 54.840 -0.181 0.000 0.807 391 L CB 0.839 42.556 42.059 -0.570 0.000 1.177 391 L HN 0.337 nan 8.230 nan 0.000 0.429 392 P HA 0.230 nan 4.420 nan 0.000 0.230 392 P C -0.576 176.821 177.300 0.160 0.000 1.791 392 P CA 0.350 63.531 63.100 0.134 0.000 1.020 392 P CB 0.508 32.311 31.700 0.172 0.000 1.977 393 I N -0.741 119.923 120.570 0.156 0.000 2.984 393 I HA 0.232 4.404 4.170 0.003 0.000 0.303 393 I C -1.310 174.895 176.117 0.146 0.000 1.381 393 I CA -1.093 60.310 61.300 0.172 0.000 0.988 393 I CB 2.968 41.090 38.000 0.202 0.000 1.307 393 I HN -0.118 nan 8.210 nan 0.000 0.460 394 Q N 5.073 124.915 119.800 0.070 0.000 2.288 394 Q HA 0.150 4.492 4.340 0.003 0.000 0.258 394 Q C 0.846 176.673 176.000 -0.288 0.000 0.957 394 Q CA 0.014 55.774 55.803 -0.071 0.000 0.919 394 Q CB 1.503 30.234 28.738 -0.012 0.000 1.185 394 Q HN 0.639 nan 8.270 nan 0.000 0.408 395 K N 3.114 123.025 120.400 -0.815 0.000 2.044 395 K HA -0.360 3.962 4.320 0.003 0.000 0.224 395 K C 1.108 177.433 176.600 -0.457 0.000 1.056 395 K CA 2.594 58.105 56.287 -1.293 0.000 0.962 395 K CB 0.122 32.046 32.500 -0.961 0.000 0.730 395 K HN 0.643 nan 8.250 nan 0.000 0.453 396 E N -0.208 119.835 120.200 -0.261 0.000 2.065 396 E HA -0.193 4.159 4.350 0.003 0.000 0.201 396 E C 2.035 178.596 176.600 -0.065 0.000 1.016 396 E CA 2.342 58.660 56.400 -0.136 0.000 0.818 396 E CB -0.638 29.012 29.700 -0.085 0.000 0.749 396 E HN 0.470 nan 8.360 nan 0.000 0.453 397 T N 0.543 115.130 114.554 0.055 0.000 2.684 397 T HA -0.216 4.136 4.350 0.003 0.000 0.267 397 T C 1.403 176.318 174.700 0.359 0.000 1.036 397 T CA 1.412 63.687 62.100 0.291 0.000 1.148 397 T CB -0.553 68.493 68.868 0.298 0.000 0.863 397 T HN 0.406 nan 8.240 nan 0.000 0.436 398 W N 2.153 123.468 121.300 0.025 0.000 2.353 398 W HA -0.134 4.527 4.660 0.002 0.000 0.319 398 W C 1.881 178.435 176.519 0.057 0.000 1.207 398 W CA 1.415 58.771 57.345 0.019 0.000 1.291 398 W CB -0.335 29.059 29.460 -0.110 0.000 1.159 398 W HN 0.373 nan 8.180 nan 0.000 0.478 399 E N -0.168 120.005 120.200 -0.044 0.000 2.209 399 E HA -0.193 4.159 4.350 0.003 0.000 0.196 399 E C 2.057 178.485 176.600 -0.287 0.000 0.993 399 E CA 2.059 58.363 56.400 -0.159 0.000 0.819 399 E CB -0.234 29.367 29.700 -0.165 0.000 0.745 399 E HN 0.211 nan 8.360 nan 0.000 0.477 400 T N -0.192 114.160 114.554 -0.337 0.000 2.639 400 T HA -0.120 4.231 4.350 0.003 0.000 0.261 400 T C 1.264 175.586 174.700 -0.629 0.000 1.053 400 T CA 0.964 62.678 62.100 -0.642 0.000 1.158 400 T CB -0.138 67.995 68.868 -1.225 0.000 0.863 400 T HN 0.355 nan 8.240 nan 0.000 0.413 401 W N 0.889 122.083 121.300 -0.177 0.000 2.762 401 W HA 0.153 4.814 4.660 0.002 0.000 0.265 401 W C 2.283 178.643 176.519 -0.266 0.000 1.263 401 W CA -0.476 56.776 57.345 -0.156 0.000 1.411 401 W CB -0.755 28.760 29.460 0.092 0.000 1.065 401 W HN 0.447 nan 8.180 nan 0.000 0.609 402 W N 1.790 122.857 121.300 -0.388 0.000 2.274 402 W HA -0.357 4.304 4.660 0.002 0.000 0.314 402 W C 1.687 178.036 176.519 -0.283 0.000 1.254 402 W CA 2.372 59.307 57.345 -0.682 0.000 1.265 402 W CB -1.886 26.420 29.460 -1.923 0.000 1.141 402 W HN -0.144 nan 8.180 nan 0.000 0.505 403 T N 1.144 114.722 114.554 -1.626 0.000 2.881 403 T HA -0.217 4.135 4.350 0.003 0.000 0.270 403 T C 1.659 176.050 174.700 -0.514 0.000 1.068 403 T CA 2.110 63.358 62.100 -1.420 0.000 1.131 403 T CB -0.314 67.646 68.868 -1.513 0.000 0.871 403 T HN 0.138 nan 8.240 nan 0.000 0.479 404 E N 0.186 120.120 120.200 -0.443 0.000 2.265 404 E HA -0.069 4.283 4.350 0.003 0.000 0.196 404 E C 0.761 176.937 176.600 -0.707 0.000 0.996 404 E CA 1.046 57.106 56.400 -0.566 0.000 0.832 404 E CB -0.117 29.105 29.700 -0.798 0.000 0.756 404 E HN 0.841 nan 8.360 nan 0.000 0.491 405 Y N -2.713 117.586 120.300 -0.000 0.000 2.563 405 Y HA 0.168 4.719 4.550 0.002 0.000 0.250 405 Y C 0.778 176.739 175.900 0.101 0.000 1.126 405 Y CA -1.179 56.941 58.100 0.033 0.000 1.231 405 Y CB -0.223 38.248 38.460 0.018 0.000 1.288 405 Y HN 0.002 nan 8.280 nan 0.000 0.537 406 W N 3.584 124.923 121.300 0.065 0.000 2.158 406 W HA 0.141 4.803 4.660 0.002 0.000 0.339 406 W C 0.037 176.589 176.519 0.056 0.000 1.294 406 W CA 0.922 58.336 57.345 0.115 0.000 1.231 406 W CB 0.942 30.499 29.460 0.162 0.000 1.143 406 W HN 0.247 nan 8.180 nan 0.000 0.571 407 Q N 2.604 122.068 119.800 -0.560 0.000 2.040 407 Q HA 0.197 4.539 4.340 0.003 0.000 0.212 407 Q C 0.156 175.834 176.000 -0.536 0.000 0.766 407 Q CA -0.264 55.314 55.803 -0.376 0.000 0.967 407 Q CB 1.241 29.825 28.738 -0.257 0.000 1.202 407 Q HN 0.385 nan 8.270 nan 0.000 0.446 408 A N 0.648 122.841 122.820 -1.046 0.000 2.271 408 A HA 0.356 4.678 4.320 0.003 0.000 0.288 408 A C 1.225 178.490 177.584 -0.532 0.000 1.094 408 A CA 0.150 51.559 52.037 -1.048 0.000 0.828 408 A CB 0.486 18.123 19.000 -2.271 0.000 1.091 408 A HN 0.236 nan 8.150 nan 0.000 0.493 409 T N -1.624 112.567 114.554 -0.604 0.000 3.023 409 T HA 0.029 4.381 4.350 0.003 0.000 0.266 409 T C 0.642 175.371 174.700 0.047 0.000 1.093 409 T CA 0.572 62.580 62.100 -0.154 0.000 1.129 409 T CB -0.357 68.494 68.868 -0.029 0.000 0.899 409 T HN 0.671 nan 8.240 nan 0.000 0.491 410 W N 0.587 122.164 121.300 0.462 0.000 2.492 410 W HA 0.753 5.415 4.660 0.003 0.000 0.373 410 W C -0.767 176.148 176.519 0.661 0.000 1.323 410 W CA -1.724 55.914 57.345 0.489 0.000 1.406 410 W CB 0.510 30.267 29.460 0.494 0.000 1.398 410 W HN -0.071 nan 8.180 nan 0.000 0.671 411 I N 2.445 123.543 120.570 0.881 0.000 2.548 411 I HA 0.181 4.353 4.170 0.003 0.000 0.287 411 I C -2.054 174.274 176.117 0.352 0.000 1.103 411 I CA -2.126 59.523 61.300 0.580 0.000 1.049 411 I CB 2.351 40.455 38.000 0.173 0.000 1.232 411 I HN -0.036 nan 8.210 nan 0.000 0.429 412 P HA 0.248 nan 4.420 nan 0.000 0.279 412 P C -0.831 176.329 177.300 -0.234 0.000 1.282 412 P CA -0.317 62.888 63.100 0.176 0.000 0.788 412 P CB 1.054 32.990 31.700 0.393 0.000 1.139 413 E N -0.619 119.501 120.200 -0.135 0.000 2.250 413 E HA 0.440 4.792 4.350 0.003 0.000 0.269 413 E C -0.614 175.875 176.600 -0.184 0.000 1.018 413 E CA 0.046 56.238 56.400 -0.346 0.000 0.873 413 E CB 0.839 30.439 29.700 -0.167 0.000 1.134 413 E HN 0.498 nan 8.360 nan 0.000 0.403 414 W N -0.009 121.185 121.300 -0.176 0.000 3.146 414 W HA 0.518 5.180 4.660 0.004 0.000 0.319 414 W C -1.036 175.167 176.519 -0.527 0.000 1.258 414 W CA -1.006 56.121 57.345 -0.363 0.000 1.189 414 W CB 0.016 29.107 29.460 -0.615 0.000 1.412 414 W HN 0.492 nan 8.180 nan 0.000 0.567 415 E N 0.412 120.415 120.200 -0.328 0.000 2.429 415 E HA 0.779 5.130 4.350 0.003 0.000 0.276 415 E C -1.833 174.320 176.600 -0.744 0.000 0.953 415 E CA -1.087 55.056 56.400 -0.428 0.000 0.787 415 E CB 2.491 32.119 29.700 -0.120 0.000 1.307 415 E HN 0.254 nan 8.360 nan 0.000 0.458 416 F N 0.670 120.602 119.950 -0.031 0.000 2.469 416 F HA 0.581 5.110 4.527 0.004 0.000 0.332 416 F C 0.209 175.999 175.800 -0.015 0.000 1.103 416 F CA -0.834 57.125 58.000 -0.069 0.000 0.979 416 F CB 1.964 40.910 39.000 -0.089 0.000 1.137 416 F HN 0.497 nan 8.300 nan 0.000 0.463 417 V N -0.542 119.450 119.914 0.130 0.000 3.119 417 V HA 0.650 4.771 4.120 0.003 0.000 0.311 417 V C -1.115 175.035 176.094 0.093 0.000 1.259 417 V CA -1.004 61.355 62.300 0.098 0.000 1.067 417 V CB 2.449 34.313 31.823 0.068 0.000 1.123 417 V HN 0.706 nan 8.190 nan 0.000 0.463 418 N N 1.026 119.772 118.700 0.076 0.000 2.776 418 N HA 0.293 5.035 4.740 0.003 0.000 0.245 418 N C -0.465 175.080 175.510 0.058 0.000 1.121 418 N CA -0.276 52.813 53.050 0.065 0.000 0.852 418 N CB 1.256 39.777 38.487 0.057 0.000 1.142 418 N HN 0.855 nan 8.380 nan 0.000 0.514 419 T N 2.590 117.179 114.554 0.059 0.000 2.819 419 T HA 0.004 4.355 4.350 0.003 0.000 0.282 419 T C -2.141 172.577 174.700 0.030 0.000 1.013 419 T CA 0.047 62.178 62.100 0.052 0.000 1.159 419 T CB -0.019 68.878 68.868 0.048 0.000 1.007 419 T HN 0.191 nan 8.240 nan 0.000 0.514 420 P HA 0.212 nan 4.420 nan 0.000 0.276 420 P C -1.796 175.465 177.300 -0.065 0.000 1.243 420 P CA -1.510 61.590 63.100 -0.001 0.000 0.768 420 P CB 0.613 32.330 31.700 0.028 0.000 0.856 421 P HA -0.231 nan 4.420 nan 0.000 0.219 421 P C 1.276 178.488 177.300 -0.147 0.000 1.158 421 P CA 1.501 64.557 63.100 -0.074 0.000 0.895 421 P CB -0.089 31.584 31.700 -0.044 0.000 0.792 422 L N -1.534 119.544 121.223 -0.242 0.000 2.072 422 L HA -0.127 4.215 4.340 0.003 0.000 0.205 422 L C 2.356 178.753 176.870 -0.788 0.000 1.079 422 L CA 1.108 55.674 54.840 -0.458 0.000 0.752 422 L CB -1.047 40.721 42.059 -0.484 0.000 0.906 422 L HN -0.151 nan 8.230 nan 0.000 0.436 423 V N 0.259 119.647 119.914 -0.878 0.000 2.453 423 V HA -0.323 3.798 4.120 0.003 0.000 0.252 423 V C 2.599 178.669 176.094 -0.039 0.000 1.068 423 V CA 1.870 63.818 62.300 -0.586 0.000 1.070 423 V CB -0.762 31.006 31.823 -0.092 0.000 0.664 423 V HN 0.459 nan 8.190 nan 0.000 0.461 424 K N 0.102 120.455 120.400 -0.079 0.000 2.044 424 K HA -0.066 4.256 4.320 0.003 0.000 0.204 424 K C 2.057 178.639 176.600 -0.030 0.000 1.049 424 K CA 1.200 57.496 56.287 0.015 0.000 0.945 424 K CB -0.374 32.113 32.500 -0.023 0.000 0.724 424 K HN 0.332 nan 8.250 nan 0.000 0.440 425 L N 1.073 122.236 121.223 -0.100 0.000 2.079 425 L HA -0.157 4.185 4.340 0.003 0.000 0.210 425 L C 2.302 179.123 176.870 -0.083 0.000 1.081 425 L CA 1.485 56.276 54.840 -0.081 0.000 0.752 425 L CB -1.120 40.895 42.059 -0.073 0.000 0.896 425 L HN 0.399 nan 8.230 nan 0.000 0.433 426 W N -0.511 120.580 121.300 -0.348 0.000 2.353 426 W HA -0.298 4.364 4.660 0.003 0.000 0.319 426 W C 2.284 178.633 176.519 -0.283 0.000 1.207 426 W CA 1.492 58.612 57.345 -0.375 0.000 1.291 426 W CB -0.394 28.662 29.460 -0.674 0.000 1.159 426 W HN 0.164 nan 8.180 nan 0.000 0.478 427 Y N 1.051 121.242 120.300 -0.183 0.000 2.509 427 Y HA -0.168 4.383 4.550 0.003 0.000 0.293 427 Y C 2.693 178.483 175.900 -0.184 0.000 1.133 427 Y CA 1.717 59.692 58.100 -0.209 0.000 1.283 427 Y CB -1.185 37.279 38.460 0.006 0.000 1.001 427 Y HN 0.195 nan 8.280 nan 0.000 0.555 428 Q N 0.253 120.027 119.800 -0.042 0.000 2.170 428 Q HA -0.188 4.154 4.340 0.003 0.000 0.203 428 Q C 1.395 177.327 176.000 -0.113 0.000 0.976 428 Q CA 0.995 56.766 55.803 -0.054 0.000 0.858 428 Q CB -0.260 28.441 28.738 -0.062 0.000 0.907 428 Q HN 0.462 nan 8.270 nan 0.000 0.433 429 L N 1.931 123.017 121.223 -0.228 0.000 2.713 429 L HA 0.108 4.449 4.340 0.003 0.000 0.245 429 L C 0.371 177.077 176.870 -0.274 0.000 1.169 429 L CA 0.645 55.316 54.840 -0.281 0.000 0.962 429 L CB -0.344 41.452 42.059 -0.439 0.000 1.161 429 L HN 0.152 nan 8.230 nan 0.000 0.427 430 E N 0.040 120.135 120.200 -0.175 0.000 2.405 430 E HA 0.068 4.420 4.350 0.003 0.000 0.253 430 E C -0.135 176.428 176.600 -0.062 0.000 1.257 430 E CA -0.443 55.895 56.400 -0.104 0.000 0.960 430 E CB 0.774 30.459 29.700 -0.026 0.000 1.077 430 E HN 0.071 nan 8.360 nan 0.000 0.512 431 K N 1.131 121.516 120.400 -0.026 0.000 2.182 431 K HA 0.211 4.533 4.320 0.003 0.000 0.262 431 K C -0.828 175.778 176.600 0.011 0.000 0.957 431 K CA -0.250 56.032 56.287 -0.009 0.000 0.842 431 K CB 0.977 33.478 32.500 0.001 0.000 1.099 431 K HN 0.366 nan 8.250 nan 0.000 0.438 432 E N 2.808 123.014 120.200 0.010 0.000 2.316 432 E HA 0.375 4.727 4.350 0.003 0.000 0.258 432 E C -2.390 174.223 176.600 0.021 0.000 0.952 432 E CA -2.283 54.130 56.400 0.021 0.000 0.818 432 E CB 0.915 30.624 29.700 0.016 0.000 1.260 432 E HN 0.477 nan 8.360 nan 0.000 0.416 433 P HA 0.046 nan 4.420 nan 0.000 0.268 433 P C 0.413 177.723 177.300 0.016 0.000 1.208 433 P CA 0.157 63.271 63.100 0.024 0.000 0.777 433 P CB 0.528 32.244 31.700 0.027 0.000 0.875 434 I N 1.094 121.673 120.570 0.014 0.000 2.208 434 I HA -0.235 3.937 4.170 0.003 0.000 0.245 434 I C 1.736 177.858 176.117 0.008 0.000 1.097 434 I CA 1.957 63.263 61.300 0.010 0.000 1.363 434 I CB -0.186 37.820 38.000 0.010 0.000 1.051 434 I HN 0.259 nan 8.210 nan 0.000 0.413 435 V N -3.564 116.356 119.914 0.010 0.000 3.159 435 V HA 0.676 4.798 4.120 0.003 0.000 0.234 435 V C 0.695 176.796 176.094 0.012 0.000 1.313 435 V CA 0.483 62.789 62.300 0.009 0.000 1.271 435 V CB 0.238 32.066 31.823 0.008 0.000 1.053 435 V HN 0.348 nan 8.190 nan 0.000 0.476 436 G N 0.000 108.810 108.800 0.016 0.000 5.446 436 G HA2 0.000 3.962 3.960 0.003 0.000 0.244 436 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 436 G CA 0.000 45.112 45.100 0.020 0.000 0.502 436 G HN 0.000 nan 8.290 nan 0.000 0.925