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 2i58_1_A DATA FIRST_RESID 4 DATA SEQUENCE STVTIEYFNQ KKEMTKTLEE ITRDFEKENP KIKVKVVNVP NAGEVLKTRV DATA SEQUENCE LAGDVPDVVN IYPQSIELQE WAKAGVFEDL SNKDYLKRVK NGYAEKYAVN DATA SEQUENCE EKVYNVPFTA NAYGIYYNKD KFEELGLKVP ETWDEFEQLV KDIVAKGQTP DATA SEQUENCE FGIAGADAWT LNGYNQLAFA TATGGGKEAN QYLRYSQPNA IKLSDPIMKD DATA SEQUENCE DIKVMDILRI NGSKQKNWEG AGYTDVIGAF ARGDVLMTPN GSWAITAINE DATA SEQUENCE QKPNFKIGTF MIPGKEKGQS LTVGAGDLAW SISATTKHPK EANAFVEYMT DATA SEQUENCE RPEVMQKYYD VDGSPTAIEG VKQAGEDSPL AGMTEYAFTD RHLVWLQQYW DATA SEQUENCE TSEADFHTLT MNYVLTGDKQ GMVNDLNAFF NPMKM 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.581 174.600 -0.031 0.000 1.055 4 S CA 0.000 58.191 58.200 -0.015 0.000 1.107 4 S CB 0.000 63.196 63.200 -0.006 0.000 0.593 5 T N 2.387 116.916 114.554 -0.041 0.000 2.845 5 T HA 0.550 -1.331 4.350 -10.384 0.000 0.288 5 T C 0.069 174.711 174.700 -0.097 0.000 0.980 5 T CA -0.336 61.726 62.100 -0.063 0.000 1.071 5 T CB 1.178 70.013 68.868 -0.054 0.000 0.941 5 T HN 0.505 nan 8.240 nan 0.000 0.487 6 V N 1.743 121.563 119.914 -0.156 0.000 2.409 6 V HA 0.637 -1.474 4.120 -10.384 0.000 0.291 6 V C 0.125 176.053 176.094 -0.277 0.000 1.020 6 V CA -0.802 61.313 62.300 -0.308 0.000 0.848 6 V CB 1.200 32.673 31.823 -0.583 0.000 0.990 6 V HN 0.787 nan 8.190 nan 0.000 0.430 7 T N 7.186 121.611 114.554 -0.215 0.000 2.889 7 T HA 0.736 -1.144 4.350 -10.384 0.000 0.291 7 T C 0.049 174.680 174.700 -0.115 0.000 0.995 7 T CA 0.002 62.024 62.100 -0.131 0.000 1.092 7 T CB 0.992 69.819 68.868 -0.068 0.000 0.954 7 T HN 0.903 nan 8.240 nan 0.000 0.506 8 I N -0.760 119.755 120.570 -0.091 0.000 3.002 8 I HA 0.732 -1.328 4.170 -10.384 0.000 0.310 8 I C -0.459 175.610 176.117 -0.080 0.000 1.087 8 I CA -1.306 59.969 61.300 -0.042 0.000 1.017 8 I CB 2.175 40.145 38.000 -0.050 0.000 1.226 8 I HN 0.368 nan 8.210 nan 0.000 0.443 9 E N 1.572 121.744 120.200 -0.047 0.000 2.191 9 E HA 0.330 -1.550 4.350 -10.384 0.000 0.278 9 E C -1.904 174.666 176.600 -0.050 0.000 0.972 9 E CA -0.730 55.642 56.400 -0.047 0.000 0.804 9 E CB 1.786 31.480 29.700 -0.010 0.000 1.110 9 E HN 0.551 nan 8.360 nan 0.000 0.394 10 Y N 4.268 124.446 120.300 -0.202 0.000 2.328 10 Y HA 0.353 -1.329 4.550 -10.387 0.000 0.337 10 Y C -1.721 174.143 175.900 -0.061 0.000 0.966 10 Y CA -1.392 56.579 58.100 -0.214 0.000 1.136 10 Y CB 0.537 38.794 38.460 -0.339 0.000 1.170 10 Y HN 0.476 nan 8.280 nan 0.000 0.470 11 F N 7.742 127.220 119.950 -0.787 0.000 2.351 11 F HA 0.356 -1.347 4.527 -10.383 0.000 0.362 11 F C -0.264 175.033 175.800 -0.837 0.000 1.131 11 F CA -0.596 57.025 58.000 -0.632 0.000 1.187 11 F CB -0.238 38.575 39.000 -0.311 0.000 1.434 11 F HN 0.642 nan 8.300 nan 0.000 0.553 12 N N 3.426 121.447 118.700 -1.131 0.000 2.520 12 N HA 0.133 -1.357 4.740 -10.384 0.000 0.273 12 N C 0.100 175.276 175.510 -0.557 0.000 1.155 12 N CA 0.230 52.835 53.050 -0.742 0.000 0.967 12 N CB 0.924 39.227 38.487 -0.306 0.000 1.092 12 N HN 0.692 nan 8.380 nan 0.000 0.457 13 Q N 1.157 120.804 119.800 -0.254 0.000 2.171 13 Q HA 0.103 -1.788 4.340 -10.384 0.000 0.218 13 Q C -0.532 175.474 176.000 0.009 0.000 0.822 13 Q CA -0.011 55.698 55.803 -0.156 0.000 0.987 13 Q CB 0.595 29.284 28.738 -0.081 0.000 1.144 13 Q HN 0.428 nan 8.270 nan 0.000 0.494 14 K N 1.361 121.818 120.400 0.095 0.000 2.419 14 K HA 0.209 -1.702 4.320 -10.384 0.000 0.244 14 K C 0.463 177.153 176.600 0.150 0.000 1.045 14 K CA -0.071 56.323 56.287 0.177 0.000 1.004 14 K CB 0.507 33.196 32.500 0.314 0.000 1.376 14 K HN -0.126 nan 8.250 nan 0.000 0.460 15 K N 1.686 122.140 120.400 0.090 0.000 2.076 15 K HA -0.089 -1.999 4.320 -10.384 0.000 0.204 15 K C 0.894 177.571 176.600 0.128 0.000 1.051 15 K CA 1.143 57.481 56.287 0.085 0.000 0.949 15 K CB 0.250 32.782 32.500 0.053 0.000 0.726 15 K HN 0.471 nan 8.250 nan 0.000 0.443 16 E N 0.403 120.708 120.200 0.175 0.000 2.187 16 E HA -0.169 -2.049 4.350 -10.384 0.000 0.199 16 E C 1.297 177.968 176.600 0.118 0.000 1.004 16 E CA 1.246 57.754 56.400 0.180 0.000 0.813 16 E CB 0.046 29.897 29.700 0.251 0.000 0.736 16 E HN 0.129 nan 8.360 nan 0.000 0.468 17 M N -0.239 119.440 119.600 0.132 0.000 2.404 17 M HA 0.157 -1.593 4.480 -10.384 0.000 0.271 17 M C 1.101 177.486 176.300 0.141 0.000 1.128 17 M CA 0.409 55.769 55.300 0.100 0.000 0.982 17 M CB 0.004 32.688 32.600 0.139 0.000 1.445 17 M HN -0.001 nan 8.290 nan 0.000 0.495 18 T N 0.797 115.430 114.554 0.133 0.000 2.708 18 T HA -0.165 -2.045 4.350 -10.384 0.000 0.266 18 T C 1.863 176.633 174.700 0.116 0.000 1.037 18 T CA 1.520 63.701 62.100 0.136 0.000 1.146 18 T CB 0.095 69.022 68.868 0.098 0.000 0.865 18 T HN 0.421 nan 8.240 nan 0.000 0.435 19 K N 0.318 120.767 120.400 0.082 0.000 2.103 19 K HA -0.139 -2.049 4.320 -10.384 0.000 0.207 19 K C 2.177 178.823 176.600 0.077 0.000 1.048 19 K CA 1.601 57.929 56.287 0.068 0.000 0.930 19 K CB -0.169 32.357 32.500 0.044 0.000 0.716 19 K HN 0.308 nan 8.250 nan 0.000 0.444 20 T N 1.645 116.240 114.554 0.069 0.000 2.770 20 T HA -0.065 -1.945 4.350 -10.384 0.000 0.263 20 T C 1.838 176.628 174.700 0.150 0.000 1.039 20 T CA 1.112 63.257 62.100 0.076 0.000 1.142 20 T CB -0.145 68.724 68.868 0.001 0.000 0.868 20 T HN 0.147 nan 8.240 nan 0.000 0.435 21 L N 0.769 122.115 121.223 0.205 0.000 2.131 21 L HA -0.099 -1.989 4.340 -10.384 0.000 0.210 21 L C 2.738 179.744 176.870 0.226 0.000 1.092 21 L CA 1.343 56.339 54.840 0.261 0.000 0.759 21 L CB -0.597 41.670 42.059 0.346 0.000 0.903 21 L HN 0.333 nan 8.230 nan 0.000 0.435 22 E N 0.022 120.330 120.200 0.179 0.000 2.072 22 E HA -0.221 -2.102 4.350 -10.384 0.000 0.191 22 E C 2.074 178.758 176.600 0.140 0.000 0.985 22 E CA 1.144 57.633 56.400 0.149 0.000 0.801 22 E CB -0.007 29.759 29.700 0.110 0.000 0.750 22 E HN 0.534 nan 8.360 nan 0.000 0.452 23 E N 0.702 120.980 120.200 0.129 0.000 2.051 23 E HA -0.191 -2.071 4.350 -10.384 0.000 0.192 23 E C 2.153 178.849 176.600 0.161 0.000 0.991 23 E CA 0.978 57.451 56.400 0.122 0.000 0.799 23 E CB -0.122 29.637 29.700 0.100 0.000 0.748 23 E HN 0.258 nan 8.360 nan 0.000 0.449 24 I N 0.978 121.662 120.570 0.190 0.000 2.226 24 I HA -0.276 -2.337 4.170 -10.384 0.000 0.245 24 I C 2.440 178.739 176.117 0.303 0.000 1.100 24 I CA 1.110 62.561 61.300 0.252 0.000 1.374 24 I CB -0.423 37.710 38.000 0.223 0.000 1.057 24 I HN 0.134 nan 8.210 nan 0.000 0.413 25 T N 0.529 115.252 114.554 0.282 0.000 2.665 25 T HA -0.219 -2.099 4.350 -10.384 0.000 0.268 25 T C 2.008 176.843 174.700 0.225 0.000 1.035 25 T CA 1.546 63.823 62.100 0.295 0.000 1.151 25 T CB -0.249 68.755 68.868 0.226 0.000 0.862 25 T HN 0.311 nan 8.240 nan 0.000 0.438 26 R N 0.925 121.522 120.500 0.161 0.000 2.091 26 R HA -0.092 -1.983 4.340 -10.384 0.000 0.238 26 R C 2.269 178.637 176.300 0.113 0.000 1.136 26 R CA 1.584 57.754 56.100 0.116 0.000 0.959 26 R CB -0.322 30.030 30.300 0.086 0.000 0.856 26 R HN 0.369 nan 8.270 nan 0.000 0.437 27 D N 0.117 120.608 120.400 0.151 0.000 2.149 27 D HA -0.195 -1.785 4.640 -10.384 0.000 0.198 27 D C 1.541 177.892 176.300 0.087 0.000 0.990 27 D CA 1.087 55.181 54.000 0.155 0.000 0.839 27 D CB -0.227 40.722 40.800 0.248 0.000 0.948 27 D HN 0.178 nan 8.370 nan 0.000 0.460 28 F N 1.690 121.534 119.950 -0.176 0.000 2.206 28 F HA -0.061 -1.764 4.527 -10.383 0.000 0.298 28 F C 2.046 177.723 175.800 -0.205 0.000 1.090 28 F CA 1.083 58.796 58.000 -0.480 0.000 1.323 28 F CB 0.106 38.738 39.000 -0.612 0.000 1.028 28 F HN -0.141 nan 8.300 nan 0.000 0.492 29 E N 0.264 120.475 120.200 0.019 0.000 2.204 29 E HA -0.220 -2.101 4.350 -10.384 0.000 0.194 29 E C 1.985 178.511 176.600 -0.123 0.000 0.989 29 E CA 0.870 57.222 56.400 -0.080 0.000 0.824 29 E CB -0.211 29.504 29.700 0.025 0.000 0.756 29 E HN 0.416 nan 8.360 nan 0.000 0.477 30 K N 1.372 121.725 120.400 -0.078 0.000 2.217 30 K HA -0.172 -2.082 4.320 -10.384 0.000 0.202 30 K C 1.925 178.471 176.600 -0.090 0.000 1.051 30 K CA 1.217 57.471 56.287 -0.056 0.000 0.952 30 K CB 0.188 32.684 32.500 -0.006 0.000 0.736 30 K HN 0.069 nan 8.250 nan 0.000 0.453 31 E N -0.360 119.747 120.200 -0.156 0.000 2.476 31 E HA 0.010 -1.870 4.350 -10.384 0.000 0.199 31 E C -0.405 176.051 176.600 -0.241 0.000 1.021 31 E CA -0.052 56.256 56.400 -0.153 0.000 0.907 31 E CB 0.416 30.056 29.700 -0.101 0.000 0.974 31 E HN 0.149 nan 8.360 nan 0.000 0.489 32 N N 1.906 120.389 118.700 -0.363 0.000 2.841 32 N HA 0.153 -1.337 4.740 -10.384 0.000 0.257 32 N C -2.408 172.962 175.510 -0.233 0.000 1.396 32 N CA -1.186 51.650 53.050 -0.356 0.000 0.823 32 N CB 1.788 39.899 38.487 -0.626 0.000 1.162 32 N HN 0.113 nan 8.380 nan 0.000 0.503 33 P HA 0.032 nan 4.420 nan 0.000 0.242 33 P C 0.614 177.863 177.300 -0.085 0.000 1.197 33 P CA 0.872 63.911 63.100 -0.101 0.000 0.765 33 P CB 0.340 31.998 31.700 -0.070 0.000 0.936 34 K N -0.760 119.585 120.400 -0.092 0.000 2.372 34 K HA 0.241 -1.669 4.320 -10.384 0.000 0.200 34 K C 0.413 176.964 176.600 -0.081 0.000 1.022 34 K CA 0.073 56.317 56.287 -0.072 0.000 1.125 34 K CB 0.310 32.775 32.500 -0.057 0.000 0.855 34 K HN 0.187 nan 8.250 nan 0.000 0.524 35 I N 1.064 121.577 120.570 -0.095 0.000 2.569 35 I HA 0.332 -1.728 4.170 -10.384 0.000 0.296 35 I C -0.354 175.736 176.117 -0.045 0.000 1.028 35 I CA -1.092 60.168 61.300 -0.066 0.000 1.082 35 I CB 1.737 39.727 38.000 -0.017 0.000 1.264 35 I HN -0.196 nan 8.210 nan 0.000 0.429 36 K N 4.353 124.725 120.400 -0.046 0.000 2.385 36 K HA 0.720 -1.190 4.320 -10.384 0.000 0.248 36 K C -1.367 175.189 176.600 -0.073 0.000 0.955 36 K CA -0.851 55.412 56.287 -0.040 0.000 0.816 36 K CB 3.261 35.731 32.500 -0.049 0.000 1.250 36 K HN 0.293 nan 8.250 nan 0.000 0.434 37 V N 2.414 122.271 119.914 -0.095 0.000 2.419 37 V HA 0.144 -1.966 4.120 -10.384 0.000 0.287 37 V C -0.420 175.595 176.094 -0.132 0.000 1.017 37 V CA -0.990 61.185 62.300 -0.208 0.000 0.844 37 V CB 1.516 33.069 31.823 -0.449 0.000 1.011 37 V HN 0.515 nan 8.190 nan 0.000 0.429 38 K N 4.116 124.455 120.400 -0.101 0.000 2.378 38 K HA 0.299 -1.612 4.320 -10.384 0.000 0.288 38 K C -0.607 175.968 176.600 -0.041 0.000 1.057 38 K CA 0.112 56.367 56.287 -0.054 0.000 0.971 38 K CB 0.733 33.210 32.500 -0.037 0.000 0.975 38 K HN 0.436 nan 8.250 nan 0.000 0.475 39 V N 5.496 125.410 119.914 -0.000 0.000 2.406 39 V HA 0.265 -1.845 4.120 -10.384 0.000 0.272 39 V C -0.193 175.880 176.094 -0.035 0.000 1.043 39 V CA -0.871 61.455 62.300 0.043 0.000 0.915 39 V CB 1.407 33.308 31.823 0.129 0.000 0.988 39 V HN 0.392 nan 8.190 nan 0.000 0.466 40 V N 5.634 125.473 119.914 -0.125 0.000 2.350 40 V HA 0.432 -1.678 4.120 -10.384 0.000 0.285 40 V C -0.161 175.750 176.094 -0.305 0.000 1.014 40 V CA -0.597 61.616 62.300 -0.144 0.000 0.831 40 V CB 1.562 33.357 31.823 -0.046 0.000 1.000 40 V HN 0.846 nan 8.190 nan 0.000 0.433 41 N N 4.252 122.823 118.700 -0.214 0.000 2.518 41 N HA 0.479 -1.011 4.740 -10.384 0.000 0.254 41 N C -0.531 174.871 175.510 -0.181 0.000 0.979 41 N CA -0.083 52.822 53.050 -0.242 0.000 0.930 41 N CB 2.259 40.673 38.487 -0.121 0.000 1.152 41 N HN 0.519 nan 8.380 nan 0.000 0.505 42 V N 0.867 120.644 119.914 -0.229 0.000 2.881 42 V HA 0.701 -1.409 4.120 -10.384 0.000 0.316 42 V C -2.313 173.731 176.094 -0.082 0.000 1.070 42 V CA -2.366 59.875 62.300 -0.099 0.000 0.976 42 V CB 1.290 33.107 31.823 -0.010 0.000 1.038 42 V HN 0.310 nan 8.190 nan 0.000 0.446 43 P HA 0.212 nan 4.420 nan 0.000 0.269 43 P C -0.145 177.153 177.300 -0.004 0.000 1.215 43 P CA 0.085 63.174 63.100 -0.019 0.000 0.780 43 P CB 0.012 31.713 31.700 0.001 0.000 0.898 44 N N 0.074 118.766 118.700 -0.012 0.000 2.727 44 N HA -0.255 -1.745 4.740 -10.384 0.000 0.249 44 N C 1.024 176.558 175.510 0.039 0.000 1.048 44 N CA 0.886 53.938 53.050 0.003 0.000 0.714 44 N CB -1.347 37.152 38.487 0.020 0.000 0.959 44 N HN 0.566 nan 8.380 nan 0.000 0.544 45 A N 0.285 123.118 122.820 0.021 0.000 1.927 45 A HA -0.114 -2.024 4.320 -10.384 0.000 0.220 45 A C 2.365 180.076 177.584 0.211 0.000 1.185 45 A CA 2.370 54.477 52.037 0.117 0.000 0.639 45 A CB -0.965 18.000 19.000 -0.058 0.000 0.820 45 A HN 0.571 nan 8.150 nan 0.000 0.451 46 G N -0.767 108.098 108.800 0.108 0.000 2.469 46 G HA2 -0.245 -2.516 3.960 -10.384 0.000 0.220 46 G HA3 -0.245 -2.516 3.960 -10.384 0.000 0.220 46 G C 1.441 176.423 174.900 0.137 0.000 1.136 46 G CA 1.218 46.388 45.100 0.117 0.000 0.759 46 G HN 0.550 nan 8.290 nan 0.000 0.562 47 E N -0.020 120.243 120.200 0.105 0.000 2.127 47 E HA 0.045 -1.835 4.350 -10.384 0.000 0.191 47 E C 2.897 179.546 176.600 0.080 0.000 0.964 47 E CA 0.272 56.724 56.400 0.087 0.000 0.832 47 E CB -0.577 29.158 29.700 0.058 0.000 0.790 47 E HN 0.273 nan 8.360 nan 0.000 0.465 48 V N 2.150 122.124 119.914 0.100 0.000 2.392 48 V HA -0.243 -2.353 4.120 -10.384 0.000 0.249 48 V C 2.492 178.581 176.094 -0.008 0.000 1.059 48 V CA 1.558 63.907 62.300 0.083 0.000 1.051 48 V CB -0.517 31.401 31.823 0.158 0.000 0.658 48 V HN 0.157 nan 8.190 nan 0.000 0.455 49 L N -0.015 121.208 121.223 0.000 0.000 2.093 49 L HA -0.097 -1.988 4.340 -10.384 0.000 0.208 49 L C 2.293 179.091 176.870 -0.120 0.000 1.085 49 L CA 1.895 56.588 54.840 -0.245 0.000 0.755 49 L CB -0.691 41.278 42.059 -0.151 0.000 0.904 49 L HN 0.172 nan 8.230 nan 0.000 0.435 50 K N -1.085 119.367 120.400 0.087 0.000 2.147 50 K HA -0.106 -2.016 4.320 -10.384 0.000 0.205 50 K C 1.822 178.417 176.600 -0.007 0.000 1.049 50 K CA 1.773 58.165 56.287 0.175 0.000 0.936 50 K CB -0.216 32.429 32.500 0.242 0.000 0.722 50 K HN 0.431 nan 8.250 nan 0.000 0.446 51 T N 0.601 115.130 114.554 -0.041 0.000 2.737 51 T HA -0.085 -1.965 4.350 -10.384 0.000 0.265 51 T C 1.755 176.369 174.700 -0.142 0.000 1.038 51 T CA 1.015 63.073 62.100 -0.069 0.000 1.144 51 T CB -0.113 68.727 68.868 -0.047 0.000 0.866 51 T HN 0.219 nan 8.240 nan 0.000 0.434 52 R N 0.416 120.798 120.500 -0.196 0.000 2.120 52 R HA -0.015 -1.905 4.340 -10.384 0.000 0.234 52 R C 2.449 178.554 176.300 -0.325 0.000 1.123 52 R CA 0.836 56.788 56.100 -0.247 0.000 0.975 52 R CB -0.591 29.528 30.300 -0.302 0.000 0.866 52 R HN 0.236 nan 8.270 nan 0.000 0.446 53 V N 0.813 120.459 119.914 -0.447 0.000 2.379 53 V HA -0.168 -2.278 4.120 -10.384 0.000 0.245 53 V C 2.004 177.808 176.094 -0.482 0.000 1.044 53 V CA 1.261 63.168 62.300 -0.655 0.000 1.036 53 V CB -0.228 30.810 31.823 -1.308 0.000 0.664 53 V HN 0.175 nan 8.190 nan 0.000 0.453 54 L N 0.340 121.371 121.223 -0.320 0.000 2.201 54 L HA 0.023 -1.868 4.340 -10.384 0.000 0.212 54 L C 2.118 178.889 176.870 -0.164 0.000 1.105 54 L CA 1.824 56.549 54.840 -0.192 0.000 0.775 54 L CB -0.625 41.377 42.059 -0.095 0.000 0.913 54 L HN 0.289 nan 8.230 nan 0.000 0.440 55 A N -1.074 121.642 122.820 -0.173 0.000 2.411 55 A HA 0.437 -1.474 4.320 -10.384 0.000 0.251 55 A C 1.701 179.194 177.584 -0.152 0.000 1.317 55 A CA 0.427 52.382 52.037 -0.138 0.000 0.904 55 A CB -1.042 17.887 19.000 -0.118 0.000 0.993 55 A HN 0.443 nan 8.150 nan 0.000 0.504 56 G N 0.213 108.899 108.800 -0.190 0.000 2.244 56 G HA2 -0.330 -2.601 3.960 -10.384 0.000 0.274 56 G HA3 -0.330 -2.601 3.960 -10.384 0.000 0.274 56 G C 0.247 175.034 174.900 -0.188 0.000 1.002 56 G CA 0.857 45.842 45.100 -0.191 0.000 0.740 56 G HN 0.707 nan 8.290 nan 0.000 0.516 57 D N 0.243 120.521 120.400 -0.202 0.000 3.133 57 D HA 0.397 -1.193 4.640 -10.384 0.000 0.288 57 D C 0.709 176.878 176.300 -0.218 0.000 1.346 57 D CA -0.464 53.430 54.000 -0.177 0.000 0.934 57 D CB 0.173 40.887 40.800 -0.145 0.000 1.042 57 D HN 0.191 nan 8.370 nan 0.000 0.506 58 V N 2.054 121.826 119.914 -0.236 0.000 2.555 58 V HA 0.346 -1.765 4.120 -10.384 0.000 0.286 58 V C -1.699 174.292 176.094 -0.172 0.000 1.044 58 V CA -1.447 60.695 62.300 -0.262 0.000 1.026 58 V CB 0.696 32.342 31.823 -0.295 0.000 0.981 58 V HN 0.326 nan 8.190 nan 0.000 0.480 59 P HA 0.198 nan 4.420 nan 0.000 0.272 59 P C 0.034 177.324 177.300 -0.017 0.000 1.223 59 P CA -0.264 62.780 63.100 -0.093 0.000 0.784 59 P CB 0.683 32.324 31.700 -0.097 0.000 0.923 60 D N -0.339 120.064 120.400 0.006 0.000 2.097 60 D HA -0.061 -1.652 4.640 -10.384 0.000 0.195 60 D C 0.229 176.574 176.300 0.075 0.000 0.989 60 D CA 1.381 55.405 54.000 0.041 0.000 0.827 60 D CB -0.071 40.757 40.800 0.047 0.000 0.966 60 D HN 0.075 nan 8.370 nan 0.000 0.456 61 V N 0.591 120.539 119.914 0.056 0.000 2.680 61 V HA 0.484 -1.627 4.120 -10.384 0.000 0.309 61 V C -0.322 175.808 176.094 0.061 0.000 1.052 61 V CA -0.898 61.442 62.300 0.067 0.000 0.908 61 V CB 2.519 34.349 31.823 0.012 0.000 1.001 61 V HN -0.192 nan 8.190 nan 0.000 0.431 62 V N 2.645 122.594 119.914 0.057 0.000 2.656 62 V HA 0.435 -1.675 4.120 -10.384 0.000 0.307 62 V C -0.346 175.789 176.094 0.067 0.000 1.051 62 V CA -0.813 61.523 62.300 0.061 0.000 0.893 62 V CB 2.166 34.066 31.823 0.130 0.000 0.999 62 V HN 0.917 nan 8.190 nan 0.000 0.426 63 N N 4.534 123.276 118.700 0.071 0.000 2.439 63 N HA 0.365 -1.125 4.740 -10.384 0.000 0.243 63 N C -0.962 174.500 175.510 -0.079 0.000 1.088 63 N CA 0.063 53.224 53.050 0.184 0.000 0.940 63 N CB 0.547 39.181 38.487 0.245 0.000 1.180 63 N HN 0.777 nan 8.380 nan 0.000 0.505 64 I N 3.301 123.795 120.570 -0.127 0.000 2.498 64 I HA 0.365 -1.695 4.170 -10.384 0.000 0.290 64 I C -1.127 174.820 176.117 -0.282 0.000 1.032 64 I CA -1.055 60.113 61.300 -0.220 0.000 1.073 64 I CB 0.957 38.920 38.000 -0.062 0.000 1.251 64 I HN 0.336 nan 8.210 nan 0.000 0.426 65 Y N 8.542 128.826 120.300 -0.026 0.000 2.393 65 Y HA 0.311 -1.366 4.550 -10.379 0.000 0.338 65 Y C -1.576 174.214 175.900 -0.183 0.000 1.029 65 Y CA -2.136 55.913 58.100 -0.084 0.000 1.239 65 Y CB 0.216 38.623 38.460 -0.090 0.000 1.170 65 Y HN 0.427 nan 8.280 nan 0.000 0.515 66 P HA -0.141 nan 4.420 nan 0.000 0.242 66 P C 0.641 177.691 177.300 -0.417 0.000 1.197 66 P CA 0.914 63.778 63.100 -0.394 0.000 0.765 66 P CB 0.503 31.749 31.700 -0.757 0.000 0.936 67 Q N 0.349 119.964 119.800 -0.308 0.000 2.356 67 Q HA 0.050 -1.841 4.340 -10.384 0.000 0.205 67 Q C 0.510 176.432 176.000 -0.130 0.000 0.901 67 Q CA 0.274 55.995 55.803 -0.135 0.000 0.938 67 Q CB -0.702 28.031 28.738 -0.009 0.000 1.081 67 Q HN 0.169 nan 8.270 nan 0.000 0.517 68 S N 0.530 116.151 115.700 -0.131 0.000 2.566 68 S HA 0.129 -1.632 4.470 -10.384 0.000 0.280 68 S C 1.335 175.820 174.600 -0.192 0.000 1.343 68 S CA -0.350 57.755 58.200 -0.159 0.000 1.036 68 S CB 0.473 63.588 63.200 -0.142 0.000 0.866 68 S HN 0.206 nan 8.310 nan 0.000 0.526 69 I N 1.551 122.001 120.570 -0.200 0.000 2.208 69 I HA -0.171 -2.231 4.170 -10.384 0.000 0.245 69 I C 2.482 178.381 176.117 -0.364 0.000 1.097 69 I CA 1.592 62.767 61.300 -0.209 0.000 1.363 69 I CB -0.701 37.208 38.000 -0.152 0.000 1.051 69 I HN 0.669 nan 8.210 nan 0.000 0.413 70 E N 0.501 120.375 120.200 -0.543 0.000 2.038 70 E HA -0.240 -2.121 4.350 -10.384 0.000 0.195 70 E C 2.065 178.037 176.600 -1.047 0.000 1.000 70 E CA 1.235 56.911 56.400 -1.207 0.000 0.803 70 E CB -0.516 28.288 29.700 -1.493 0.000 0.750 70 E HN 0.340 nan 8.360 nan 0.000 0.448 71 L N 1.111 122.066 121.223 -0.447 0.000 1.990 71 L HA -0.337 -2.227 4.340 -10.384 0.000 0.213 71 L C 2.075 178.914 176.870 -0.051 0.000 1.072 71 L CA 2.003 56.803 54.840 -0.067 0.000 0.755 71 L CB -0.460 41.562 42.059 -0.061 0.000 0.889 71 L HN 0.136 nan 8.230 nan 0.000 0.432 72 Q N -0.712 119.015 119.800 -0.122 0.000 2.061 72 Q HA -0.245 -2.136 4.340 -10.384 0.000 0.204 72 Q C 2.187 178.148 176.000 -0.065 0.000 0.984 72 Q CA 2.170 57.935 55.803 -0.064 0.000 0.846 72 Q CB -0.282 28.422 28.738 -0.058 0.000 0.902 72 Q HN 0.637 nan 8.270 nan 0.000 0.421 73 E N -0.322 119.795 120.200 -0.137 0.000 2.038 73 E HA -0.191 -2.072 4.350 -10.384 0.000 0.195 73 E C 1.751 178.384 176.600 0.054 0.000 1.000 73 E CA 1.097 57.450 56.400 -0.078 0.000 0.803 73 E CB -0.097 29.504 29.700 -0.165 0.000 0.750 73 E HN 0.480 nan 8.360 nan 0.000 0.448 74 W N 0.205 121.483 121.300 -0.036 0.000 2.425 74 W HA 0.068 -1.502 4.660 -10.384 0.000 0.277 74 W C 2.292 178.714 176.519 -0.163 0.000 1.231 74 W CA 0.596 57.875 57.345 -0.110 0.000 1.248 74 W CB -0.955 28.439 29.460 -0.110 0.000 1.117 74 W HN 0.119 nan 8.180 nan 0.000 0.568 75 A N 0.499 123.366 122.820 0.077 0.000 1.873 75 A HA -0.185 -2.096 4.320 -10.384 0.000 0.215 75 A C 2.124 179.504 177.584 -0.340 0.000 1.186 75 A CA 1.681 53.537 52.037 -0.301 0.000 0.616 75 A CB -0.776 17.973 19.000 -0.417 0.000 0.823 75 A HN 0.146 nan 8.150 nan 0.000 0.442 76 K N -0.424 119.894 120.400 -0.137 0.000 2.280 76 K HA -0.025 -1.935 4.320 -10.384 0.000 0.202 76 K C 1.436 178.023 176.600 -0.022 0.000 1.047 76 K CA 1.015 57.271 56.287 -0.051 0.000 0.942 76 K CB -0.173 32.325 32.500 -0.003 0.000 0.739 76 K HN 0.416 nan 8.250 nan 0.000 0.457 77 A N -0.321 122.489 122.820 -0.016 0.000 2.423 77 A HA 0.282 -1.629 4.320 -10.384 0.000 0.246 77 A C 0.940 178.490 177.584 -0.056 0.000 1.278 77 A CA 0.574 52.602 52.037 -0.014 0.000 0.903 77 A CB 0.136 19.148 19.000 0.020 0.000 0.997 77 A HN 0.364 nan 8.150 nan 0.000 0.510 78 G N -1.316 107.439 108.800 -0.075 0.000 2.147 78 G HA2 -0.254 -2.525 3.960 -10.384 0.000 0.244 78 G HA3 -0.254 -2.525 3.960 -10.384 0.000 0.244 78 G C 0.805 175.633 174.900 -0.120 0.000 1.005 78 G CA 0.429 45.492 45.100 -0.062 0.000 0.713 78 G HN 0.670 nan 8.290 nan 0.000 0.515 79 V N -1.086 118.680 119.914 -0.247 0.000 2.871 79 V HA 0.261 -1.850 4.120 -10.384 0.000 0.256 79 V C 1.003 176.780 176.094 -0.529 0.000 1.082 79 V CA 1.387 63.396 62.300 -0.484 0.000 1.105 79 V CB -0.450 30.881 31.823 -0.821 0.000 0.713 79 V HN 0.334 nan 8.190 nan 0.000 0.473 80 F N -0.539 119.428 119.950 0.028 0.000 2.546 80 F HA 0.489 -1.214 4.527 -10.383 0.000 0.320 80 F C 0.287 176.226 175.800 0.232 0.000 1.076 80 F CA -1.815 56.257 58.000 0.119 0.000 0.928 80 F CB 1.154 40.250 39.000 0.160 0.000 1.189 80 F HN -0.160 nan 8.300 nan 0.000 0.465 81 E N 1.078 121.530 120.200 0.421 0.000 2.398 81 E HA -0.011 -1.891 4.350 -10.384 0.000 0.263 81 E C -0.947 175.851 176.600 0.329 0.000 1.046 81 E CA -0.464 56.124 56.400 0.314 0.000 0.908 81 E CB 0.644 30.478 29.700 0.222 0.000 0.963 81 E HN 0.524 nan 8.360 nan 0.000 0.431 82 D N 3.773 124.278 120.400 0.175 0.000 2.371 82 D HA 0.031 -1.560 4.640 -10.384 0.000 0.256 82 D C 0.348 176.615 176.300 -0.056 0.000 1.193 82 D CA 0.213 54.150 54.000 -0.104 0.000 0.881 82 D CB 0.666 41.398 40.800 -0.113 0.000 1.143 82 D HN 0.434 nan 8.370 nan 0.000 0.473 83 L N 2.556 123.719 121.223 -0.100 0.000 2.693 83 L HA 0.066 -1.825 4.340 -10.384 0.000 0.235 83 L C 2.032 178.835 176.870 -0.112 0.000 1.127 83 L CA -0.175 54.636 54.840 -0.047 0.000 0.914 83 L CB 0.044 42.126 42.059 0.038 0.000 1.193 83 L HN 0.269 nan 8.230 nan 0.000 0.502 84 S N 0.633 116.248 115.700 -0.141 0.000 2.387 84 S HA -0.198 -1.959 4.470 -10.384 0.000 0.230 84 S C 1.131 175.663 174.600 -0.112 0.000 1.035 84 S CA 1.582 59.707 58.200 -0.125 0.000 1.014 84 S CB -0.329 62.795 63.200 -0.127 0.000 0.836 84 S HN 0.549 nan 8.310 nan 0.000 0.466 85 N N 0.617 119.250 118.700 -0.111 0.000 2.458 85 N HA 0.142 -1.348 4.740 -10.384 0.000 0.274 85 N C -0.768 174.658 175.510 -0.141 0.000 1.242 85 N CA -0.113 52.875 53.050 -0.103 0.000 0.904 85 N CB 0.437 38.882 38.487 -0.069 0.000 1.206 85 N HN 0.107 nan 8.380 nan 0.000 0.510 86 K N 0.223 120.486 120.400 -0.227 0.000 2.095 86 K HA 0.174 -1.736 4.320 -10.384 0.000 0.252 86 K C 0.449 176.826 176.600 -0.371 0.000 0.977 86 K CA -0.478 55.574 56.287 -0.392 0.000 0.900 86 K CB 1.478 33.510 32.500 -0.780 0.000 1.060 86 K HN -0.019 nan 8.250 nan 0.000 0.449 87 D N 0.733 120.919 120.400 -0.356 0.000 2.110 87 D HA -0.102 -1.693 4.640 -10.384 0.000 0.202 87 D C 1.875 178.098 176.300 -0.129 0.000 0.975 87 D CA 1.390 55.284 54.000 -0.176 0.000 0.839 87 D CB -0.070 40.692 40.800 -0.063 0.000 0.996 87 D HN 0.561 nan 8.370 nan 0.000 0.464 88 Y N 0.833 121.155 120.300 0.037 0.000 2.228 88 Y HA -0.166 -1.847 4.550 -10.384 0.000 0.285 88 Y C 2.093 178.001 175.900 0.013 0.000 1.178 88 Y CA 0.456 58.579 58.100 0.039 0.000 1.202 88 Y CB -1.242 37.261 38.460 0.072 0.000 0.974 88 Y HN -0.061 nan 8.280 nan 0.000 0.527 89 L N 1.078 122.308 121.223 0.012 0.000 2.261 89 L HA -0.152 -2.043 4.340 -10.384 0.000 0.216 89 L C 1.944 178.817 176.870 0.006 0.000 1.114 89 L CA 1.554 56.412 54.840 0.029 0.000 0.777 89 L CB -0.581 41.416 42.059 -0.102 0.000 0.910 89 L HN 0.213 nan 8.230 nan 0.000 0.440 90 K N -0.852 119.544 120.400 -0.008 0.000 2.288 90 K HA -0.082 -1.993 4.320 -10.384 0.000 0.201 90 K C 1.952 178.557 176.600 0.009 0.000 1.048 90 K CA 0.858 57.141 56.287 -0.007 0.000 0.956 90 K CB -0.073 32.419 32.500 -0.014 0.000 0.746 90 K HN 0.382 nan 8.250 nan 0.000 0.461 91 R N 0.754 121.278 120.500 0.039 0.000 2.236 91 R HA 0.047 -1.843 4.340 -10.384 0.000 0.208 91 R C 0.428 176.737 176.300 0.016 0.000 1.036 91 R CA 0.077 56.197 56.100 0.033 0.000 1.001 91 R CB 0.139 30.477 30.300 0.064 0.000 0.896 91 R HN -0.084 nan 8.270 nan 0.000 0.464 92 V N 2.775 122.698 119.914 0.016 0.000 2.614 92 V HA 0.035 -2.076 4.120 -10.384 0.000 0.291 92 V C 0.262 176.347 176.094 -0.016 0.000 1.049 92 V CA 0.139 62.440 62.300 0.001 0.000 1.038 92 V CB 1.015 32.842 31.823 0.007 0.000 0.980 92 V HN 0.282 nan 8.190 nan 0.000 0.481 93 K N 2.210 122.580 120.400 -0.050 0.000 2.409 93 K HA 0.631 -1.280 4.320 -10.384 0.000 0.252 93 K C -0.096 176.421 176.600 -0.137 0.000 1.036 93 K CA -0.889 55.346 56.287 -0.088 0.000 0.871 93 K CB 1.125 33.555 32.500 -0.118 0.000 1.374 93 K HN 0.448 nan 8.250 nan 0.000 0.459 94 N N -0.559 118.056 118.700 -0.142 0.000 2.815 94 N HA -0.173 -1.663 4.740 -10.384 0.000 0.249 94 N C 0.138 175.656 175.510 0.014 0.000 1.114 94 N CA 0.206 53.177 53.050 -0.132 0.000 0.717 94 N CB -1.427 36.830 38.487 -0.384 0.000 1.074 94 N HN 1.039 nan 8.380 nan 0.000 0.555 95 G N -0.308 108.498 108.800 0.010 0.000 2.451 95 G HA2 -0.375 -2.646 3.960 -10.384 0.000 0.296 95 G HA3 -0.375 -2.646 3.960 -10.384 0.000 0.296 95 G C 0.359 175.293 174.900 0.056 0.000 0.922 95 G CA 1.061 46.173 45.100 0.020 0.000 1.074 95 G HN 0.633 nan 8.290 nan 0.000 0.509 96 Y N -0.072 120.188 120.300 -0.066 0.000 2.448 96 Y HA 0.323 -1.358 4.550 -10.385 0.000 0.289 96 Y C 2.632 178.538 175.900 0.010 0.000 1.114 96 Y CA 1.219 59.300 58.100 -0.031 0.000 1.235 96 Y CB -0.221 38.254 38.460 0.025 0.000 1.045 96 Y HN 0.404 nan 8.280 nan 0.000 0.554 97 A N 0.351 123.183 122.820 0.020 0.000 1.865 97 A HA -0.218 -2.128 4.320 -10.384 0.000 0.217 97 A C 1.856 179.404 177.584 -0.060 0.000 1.191 97 A CA 2.147 54.175 52.037 -0.016 0.000 0.623 97 A CB -0.593 18.402 19.000 -0.008 0.000 0.826 97 A HN 0.449 nan 8.150 nan 0.000 0.444 98 E N -0.481 119.673 120.200 -0.076 0.000 2.478 98 E HA -0.013 -1.894 4.350 -10.384 0.000 0.198 98 E C 1.661 178.167 176.600 -0.157 0.000 1.046 98 E CA 0.658 57.010 56.400 -0.080 0.000 0.870 98 E CB -0.089 29.580 29.700 -0.052 0.000 0.818 98 E HN 0.654 nan 8.360 nan 0.000 0.527 99 K N -0.180 120.019 120.400 -0.335 0.000 2.439 99 K HA -0.056 -1.967 4.320 -10.384 0.000 0.197 99 K C -0.040 176.127 176.600 -0.721 0.000 1.041 99 K CA 0.750 56.698 56.287 -0.565 0.000 0.970 99 K CB 0.241 32.248 32.500 -0.821 0.000 0.773 99 K HN 0.202 nan 8.250 nan 0.000 0.479 100 Y N -0.625 119.613 120.300 -0.104 0.000 2.715 100 Y HA 0.389 -1.292 4.550 -10.386 0.000 0.255 100 Y C 0.050 175.952 175.900 0.003 0.000 1.139 100 Y CA -0.967 57.095 58.100 -0.063 0.000 1.151 100 Y CB 0.059 38.461 38.460 -0.097 0.000 1.201 100 Y HN -0.084 nan 8.280 nan 0.000 0.556 101 A N 0.600 123.469 122.820 0.081 0.000 2.466 101 A HA 0.493 -1.418 4.320 -10.384 0.000 0.238 101 A C -0.201 177.474 177.584 0.151 0.000 1.074 101 A CA 0.026 52.121 52.037 0.098 0.000 0.774 101 A CB 0.315 19.336 19.000 0.034 0.000 1.015 101 A HN 0.130 nan 8.150 nan 0.000 0.498 102 V N 3.469 123.520 119.914 0.228 0.000 2.419 102 V HA 0.285 -1.826 4.120 -10.384 0.000 0.287 102 V C -0.477 175.760 176.094 0.238 0.000 1.017 102 V CA -0.660 61.783 62.300 0.238 0.000 0.844 102 V CB 0.818 32.808 31.823 0.279 0.000 1.011 102 V HN 1.033 nan 8.190 nan 0.000 0.429 103 N N 3.897 122.684 118.700 0.144 0.000 2.740 103 N HA -0.203 -1.693 4.740 -10.384 0.000 0.248 103 N C 0.557 176.121 175.510 0.089 0.000 1.062 103 N CA 1.166 54.282 53.050 0.111 0.000 0.704 103 N CB -0.916 37.645 38.487 0.123 0.000 0.968 103 N HN 1.077 nan 8.380 nan 0.000 0.547 104 E N -2.519 117.722 120.200 0.068 0.000 2.883 104 E HA -0.290 -2.171 4.350 -10.384 0.000 0.271 104 E C -0.626 175.976 176.600 0.002 0.000 1.049 104 E CA 1.202 57.620 56.400 0.030 0.000 0.817 104 E CB -0.923 28.787 29.700 0.017 0.000 1.407 104 E HN 0.598 nan 8.360 nan 0.000 0.434 105 K N 0.498 120.902 120.400 0.008 0.000 2.345 105 K HA 0.530 -1.380 4.320 -10.384 0.000 0.255 105 K C -0.371 176.075 176.600 -0.258 0.000 0.934 105 K CA -0.848 55.344 56.287 -0.159 0.000 0.801 105 K CB 2.653 35.021 32.500 -0.221 0.000 1.137 105 K HN -0.153 nan 8.250 nan 0.000 0.424 106 V N 3.402 123.140 119.914 -0.293 0.000 2.546 106 V HA 0.112 -1.999 4.120 -10.384 0.000 0.284 106 V C -0.395 175.499 176.094 -0.334 0.000 1.050 106 V CA 0.067 62.257 62.300 -0.184 0.000 0.981 106 V CB 0.256 32.025 31.823 -0.090 0.000 0.990 106 V HN 0.753 nan 8.190 nan 0.000 0.474 107 Y N 2.437 122.776 120.300 0.065 0.000 2.717 107 Y HA 0.397 -1.284 4.550 -10.385 0.000 0.250 107 Y C 0.676 176.576 175.900 -0.000 0.000 1.149 107 Y CA -0.348 57.799 58.100 0.077 0.000 1.211 107 Y CB 0.633 39.176 38.460 0.138 0.000 1.289 107 Y HN 0.628 nan 8.280 nan 0.000 0.552 108 N N 0.788 119.545 118.700 0.096 0.000 2.537 108 N HA 0.225 -1.266 4.740 -10.384 0.000 0.281 108 N C -1.771 173.729 175.510 -0.017 0.000 1.097 108 N CA -0.185 52.873 53.050 0.013 0.000 0.964 108 N CB 2.154 40.621 38.487 -0.033 0.000 1.588 108 N HN -0.122 nan 8.380 nan 0.000 0.511 109 V N 3.259 123.131 119.914 -0.071 0.000 2.372 109 V HA 0.368 -1.742 4.120 -10.384 0.000 0.261 109 V C -2.121 173.710 176.094 -0.439 0.000 1.055 109 V CA -1.292 60.832 62.300 -0.293 0.000 0.930 109 V CB 0.379 31.878 31.823 -0.539 0.000 1.031 109 V HN 0.508 nan 8.190 nan 0.000 0.479 110 P HA 0.378 nan 4.420 nan 0.000 0.273 110 P C 0.219 177.522 177.300 0.005 0.000 1.531 110 P CA -0.464 62.607 63.100 -0.049 0.000 1.027 110 P CB 0.658 32.422 31.700 0.106 0.000 1.387 111 F N 0.660 120.606 119.950 -0.006 0.000 2.113 111 F HA -0.065 -1.770 4.527 -10.387 0.000 0.297 111 F C 1.761 177.605 175.800 0.073 0.000 1.103 111 F CA 1.581 59.538 58.000 -0.072 0.000 1.248 111 F CB -0.639 38.147 39.000 -0.357 0.000 0.999 111 F HN 0.204 nan 8.300 nan 0.000 0.475 112 T N -2.035 112.715 114.554 0.326 0.000 2.916 112 T HA 0.840 -1.041 4.350 -10.384 0.000 0.292 112 T C -0.899 174.050 174.700 0.416 0.000 1.064 112 T CA -0.682 61.627 62.100 0.349 0.000 1.011 112 T CB 2.023 71.090 68.868 0.331 0.000 1.152 112 T HN 0.197 nan 8.240 nan 0.000 0.510 113 A N 2.167 125.215 122.820 0.381 0.000 2.374 113 A HA 0.741 -1.170 4.320 -10.384 0.000 0.305 113 A C -0.151 177.621 177.584 0.312 0.000 1.053 113 A CA -1.076 51.193 52.037 0.386 0.000 0.726 113 A CB 0.993 20.165 19.000 0.286 0.000 1.229 113 A HN 1.086 nan 8.150 nan 0.000 0.431 114 N N 1.193 120.125 118.700 0.387 0.000 2.418 114 N HA 0.820 -0.671 4.740 -10.384 0.000 0.283 114 N C -0.197 175.449 175.510 0.226 0.000 1.267 114 N CA 0.148 53.416 53.050 0.363 0.000 0.975 114 N CB 0.988 39.854 38.487 0.632 0.000 1.167 114 N HN 1.209 nan 8.380 nan 0.000 0.581 115 A N -2.445 120.420 122.820 0.074 0.000 2.586 115 A HA 0.595 -1.316 4.320 -10.384 0.000 0.290 115 A C -2.169 175.345 177.584 -0.117 0.000 1.086 115 A CA -0.694 51.264 52.037 -0.131 0.000 0.665 115 A CB 0.551 19.355 19.000 -0.326 0.000 1.279 115 A HN 0.738 nan 8.150 nan 0.000 0.423 116 Y N -0.534 119.612 120.300 -0.256 0.000 2.504 116 Y HA 0.659 -0.962 4.550 -10.286 0.000 0.344 116 Y C 0.253 176.027 175.900 -0.210 0.000 1.023 116 Y CA 0.639 58.610 58.100 -0.215 0.000 1.020 116 Y CB 2.225 40.651 38.460 -0.056 0.000 1.282 116 Y HN 1.676 nan 8.280 nan 0.000 0.454 117 G N 3.553 112.025 108.800 -0.547 0.000 2.340 117 G HA2 0.359 -1.911 3.960 -10.384 0.000 0.299 117 G HA3 0.359 -1.911 3.960 -10.384 0.000 0.299 117 G C -2.304 172.214 174.900 -0.637 0.000 1.291 117 G CA -0.950 43.891 45.100 -0.433 0.000 0.841 117 G HN 0.436 nan 8.290 nan 0.000 0.500 118 I N 0.359 120.524 120.570 -0.675 0.000 2.428 118 I HA 0.441 -1.620 4.170 -10.384 0.000 0.296 118 I C -0.695 174.970 176.117 -0.753 0.000 0.985 118 I CA -1.025 59.870 61.300 -0.675 0.000 1.260 118 I CB 1.060 38.544 38.000 -0.861 0.000 1.389 118 I HN 0.378 nan 8.210 nan 0.000 0.484 119 Y N 5.488 125.536 120.300 -0.420 0.000 2.334 119 Y HA 0.458 4.751 4.550 -0.430 0.000 0.328 119 Y C -0.011 175.776 175.900 -0.189 0.000 1.130 119 Y CA -0.259 57.618 58.100 -0.371 0.000 1.163 119 Y CB 1.282 39.324 38.460 -0.697 0.000 1.207 119 Y HN 0.489 nan 8.280 nan 0.000 0.471 120 Y N 0.286 120.632 120.300 0.076 0.000 2.562 120 Y HA 0.475 -1.225 4.550 -10.416 0.000 0.345 120 Y C -1.192 174.887 175.900 0.298 0.000 1.045 120 Y CA -1.607 56.570 58.100 0.130 0.000 1.028 120 Y CB 1.202 39.503 38.460 -0.265 0.000 1.297 120 Y HN 0.536 nan 8.280 nan 0.000 0.463 121 N N 3.197 122.067 118.700 0.283 0.000 2.411 121 N HA 0.135 -1.355 4.740 -10.384 0.000 0.259 121 N C 0.162 175.652 175.510 -0.033 0.000 1.103 121 N CA 0.094 53.165 53.050 0.035 0.000 0.954 121 N CB 1.297 39.523 38.487 -0.435 0.000 1.085 121 N HN 0.948 nan 8.380 nan 0.000 0.485 122 K N 2.450 122.780 120.400 -0.118 0.000 2.025 122 K HA -0.106 -2.017 4.320 -10.384 0.000 0.207 122 K C 0.590 177.271 176.600 0.135 0.000 1.049 122 K CA 1.517 57.775 56.287 -0.049 0.000 0.933 122 K CB 0.187 32.634 32.500 -0.089 0.000 0.714 122 K HN 0.517 nan 8.250 nan 0.000 0.438 123 D N 0.703 121.169 120.400 0.110 0.000 2.104 123 D HA -0.165 -1.756 4.640 -10.384 0.000 0.194 123 D C 1.769 178.123 176.300 0.090 0.000 0.994 123 D CA 1.140 55.197 54.000 0.094 0.000 0.830 123 D CB -0.052 40.802 40.800 0.089 0.000 0.959 123 D HN -0.079 nan 8.370 nan 0.000 0.452 124 K N 0.126 120.561 120.400 0.058 0.000 1.987 124 K HA -0.113 -2.024 4.320 -10.384 0.000 0.216 124 K C 2.049 178.785 176.600 0.226 0.000 1.051 124 K CA 0.856 57.199 56.287 0.093 0.000 0.942 124 K CB -1.105 31.433 32.500 0.063 0.000 0.722 124 K HN 0.149 nan 8.250 nan 0.000 0.444 125 F N 1.356 121.353 119.950 0.079 0.000 2.154 125 F HA -0.214 -1.902 4.527 -10.358 0.000 0.301 125 F C 2.481 178.320 175.800 0.066 0.000 1.087 125 F CA 1.735 59.796 58.000 0.102 0.000 1.274 125 F CB -0.759 38.367 39.000 0.211 0.000 1.009 125 F HN 0.286 nan 8.300 nan 0.000 0.485 126 E N 0.470 120.834 120.200 0.274 0.000 2.017 126 E HA -0.258 -2.139 4.350 -10.384 0.000 0.193 126 E C 2.201 178.855 176.600 0.091 0.000 0.997 126 E CA 1.759 58.251 56.400 0.154 0.000 0.804 126 E CB -0.478 29.295 29.700 0.122 0.000 0.757 126 E HN 0.443 nan 8.360 nan 0.000 0.448 127 E N -0.264 119.980 120.200 0.074 0.000 2.219 127 E HA -0.183 -2.063 4.350 -10.384 0.000 0.198 127 E C 1.492 178.098 176.600 0.011 0.000 0.998 127 E CA 1.122 57.542 56.400 0.034 0.000 0.818 127 E CB -0.042 29.671 29.700 0.022 0.000 0.741 127 E HN 0.399 nan 8.360 nan 0.000 0.477 128 L N -0.812 120.412 121.223 0.002 0.000 2.667 128 L HA 0.247 -1.643 4.340 -10.384 0.000 0.232 128 L C 1.234 178.072 176.870 -0.054 0.000 1.138 128 L CA 0.306 55.119 54.840 -0.045 0.000 0.921 128 L CB 0.488 42.489 42.059 -0.096 0.000 1.180 128 L HN 0.311 nan 8.230 nan 0.000 0.487 129 G N 1.040 109.829 108.800 -0.019 0.000 2.153 129 G HA2 -0.276 -2.546 3.960 -10.384 0.000 0.252 129 G HA3 -0.276 -2.547 3.960 -10.384 0.000 0.252 129 G C 0.091 174.967 174.900 -0.039 0.000 0.994 129 G CA 0.135 45.224 45.100 -0.018 0.000 0.698 129 G HN 0.272 nan 8.290 nan 0.000 0.521 130 L N -0.523 120.662 121.223 -0.064 0.000 2.344 130 L HA 0.727 -1.163 4.340 -10.384 0.000 0.272 130 L C 0.485 177.364 176.870 0.015 0.000 1.035 130 L CA -0.904 53.850 54.840 -0.142 0.000 0.807 130 L CB 1.403 43.189 42.059 -0.455 0.000 1.237 130 L HN -0.065 nan 8.230 nan 0.000 0.442 131 K N 0.939 121.336 120.400 -0.005 0.000 2.435 131 K HA 0.451 -1.460 4.320 -10.384 0.000 0.251 131 K C -1.067 175.506 176.600 -0.045 0.000 0.954 131 K CA -1.007 55.306 56.287 0.044 0.000 0.820 131 K CB 2.766 35.252 32.500 -0.024 0.000 1.292 131 K HN 0.180 nan 8.250 nan 0.000 0.436 132 V N 4.200 123.994 119.914 -0.201 0.000 2.752 132 V HA -0.044 -2.155 4.120 -10.384 0.000 0.306 132 V C -1.702 174.077 176.094 -0.526 0.000 1.099 132 V CA -0.258 61.670 62.300 -0.621 0.000 1.240 132 V CB -0.175 31.310 31.823 -0.564 0.000 0.887 132 V HN 0.684 nan 8.190 nan 0.000 0.499 133 P HA 0.386 nan 4.420 nan 0.000 0.284 133 P C -0.330 176.756 177.300 -0.356 0.000 1.258 133 P CA -0.562 62.284 63.100 -0.423 0.000 0.824 133 P CB 1.340 32.811 31.700 -0.381 0.000 1.038 134 E N -0.566 119.522 120.200 -0.187 0.000 2.606 134 E HA 0.108 -1.772 4.350 -10.384 0.000 0.224 134 E C 0.298 176.827 176.600 -0.118 0.000 0.930 134 E CA -0.064 56.251 56.400 -0.141 0.000 1.125 134 E CB 0.654 30.284 29.700 -0.117 0.000 1.123 134 E HN 0.559 nan 8.360 nan 0.000 0.522 135 T N -3.042 111.468 114.554 -0.074 0.000 2.916 135 T HA 0.195 -1.685 4.350 -10.384 0.000 0.292 135 T C 0.309 175.082 174.700 0.121 0.000 1.055 135 T CA -0.835 61.218 62.100 -0.079 0.000 1.009 135 T CB 1.325 70.155 68.868 -0.063 0.000 1.118 135 T HN -0.029 nan 8.240 nan 0.000 0.497 136 W N 0.992 122.354 121.300 0.103 0.000 2.317 136 W HA -0.051 -1.626 4.660 -10.392 0.000 0.318 136 W C 1.683 178.297 176.519 0.159 0.000 1.227 136 W CA 1.433 58.879 57.345 0.170 0.000 1.269 136 W CB -1.355 28.166 29.460 0.102 0.000 1.155 136 W HN 0.772 nan 8.180 nan 0.000 0.484 137 D N -0.100 120.496 120.400 0.327 0.000 2.127 137 D HA -0.206 -1.797 4.640 -10.384 0.000 0.190 137 D C 1.917 178.314 176.300 0.160 0.000 1.000 137 D CA 2.033 56.150 54.000 0.195 0.000 0.839 137 D CB -0.652 40.223 40.800 0.125 0.000 0.955 137 D HN 0.274 nan 8.370 nan 0.000 0.446 138 E N -0.581 119.696 120.200 0.128 0.000 2.070 138 E HA -0.204 -2.084 4.350 -10.384 0.000 0.197 138 E C 2.014 178.732 176.600 0.197 0.000 1.004 138 E CA 0.597 57.057 56.400 0.100 0.000 0.805 138 E CB -0.219 29.498 29.700 0.027 0.000 0.744 138 E HN 0.186 nan 8.360 nan 0.000 0.451 139 F N 2.328 122.324 119.950 0.077 0.000 2.095 139 F HA -0.199 -1.910 4.527 -10.396 0.000 0.298 139 F C 1.889 177.762 175.800 0.121 0.000 1.104 139 F CA 1.541 59.616 58.000 0.124 0.000 1.232 139 F CB -0.535 38.608 39.000 0.238 0.000 0.987 139 F HN 0.022 nan 8.300 nan 0.000 0.475 140 E N -0.544 119.775 120.200 0.199 0.000 2.035 140 E HA -0.371 -2.251 4.350 -10.384 0.000 0.204 140 E C 2.043 178.672 176.600 0.047 0.000 1.025 140 E CA 1.813 58.245 56.400 0.054 0.000 0.835 140 E CB -0.692 29.047 29.700 0.064 0.000 0.764 140 E HN 0.309 nan 8.360 nan 0.000 0.457 141 Q N 0.917 120.757 119.800 0.067 0.000 2.181 141 Q HA -0.171 -2.061 4.340 -10.384 0.000 0.205 141 Q C 2.019 178.019 176.000 0.001 0.000 0.980 141 Q CA 0.907 56.725 55.803 0.025 0.000 0.862 141 Q CB -0.263 28.489 28.738 0.025 0.000 0.905 141 Q HN 0.252 nan 8.270 nan 0.000 0.429 142 L N -0.832 120.416 121.223 0.041 0.000 1.970 142 L HA -0.147 -2.037 4.340 -10.384 0.000 0.212 142 L C 2.125 178.954 176.870 -0.069 0.000 1.071 142 L CA 1.751 56.587 54.840 -0.006 0.000 0.751 142 L CB -1.049 41.084 42.059 0.122 0.000 0.889 142 L HN 0.162 nan 8.230 nan 0.000 0.432 143 V N -0.202 119.680 119.914 -0.054 0.000 2.332 143 V HA -0.353 -2.463 4.120 -10.384 0.000 0.248 143 V C 2.617 178.634 176.094 -0.129 0.000 1.055 143 V CA 2.254 64.458 62.300 -0.161 0.000 1.038 143 V CB -0.706 31.005 31.823 -0.186 0.000 0.651 143 V HN 0.474 nan 8.190 nan 0.000 0.450 144 K N -0.483 119.868 120.400 -0.082 0.000 2.148 144 K HA -0.155 -2.065 4.320 -10.384 0.000 0.204 144 K C 1.885 178.440 176.600 -0.075 0.000 1.050 144 K CA 1.437 57.684 56.287 -0.067 0.000 0.942 144 K CB -0.249 32.226 32.500 -0.042 0.000 0.724 144 K HN 0.457 nan 8.250 nan 0.000 0.446 145 D N 0.927 121.275 120.400 -0.086 0.000 2.144 145 D HA -0.108 -1.698 4.640 -10.384 0.000 0.200 145 D C 1.789 178.016 176.300 -0.121 0.000 0.978 145 D CA 0.986 54.928 54.000 -0.098 0.000 0.833 145 D CB -0.031 40.704 40.800 -0.108 0.000 0.961 145 D HN 0.190 nan 8.370 nan 0.000 0.470 146 I N 0.264 120.742 120.570 -0.153 0.000 2.439 146 I HA -0.187 -2.247 4.170 -10.384 0.000 0.251 146 I C 2.308 178.357 176.117 -0.113 0.000 1.139 146 I CA 0.345 61.550 61.300 -0.158 0.000 1.438 146 I CB 0.081 37.963 38.000 -0.198 0.000 1.085 146 I HN -0.127 nan 8.210 nan 0.000 0.427 147 V N 1.019 120.872 119.914 -0.102 0.000 2.244 147 V HA -0.268 -2.378 4.120 -10.384 0.000 0.244 147 V C 2.652 178.709 176.094 -0.061 0.000 1.042 147 V CA 2.032 64.286 62.300 -0.075 0.000 1.006 147 V CB -0.998 30.785 31.823 -0.067 0.000 0.641 147 V HN 0.487 nan 8.190 nan 0.000 0.446 148 A N -0.832 121.952 122.820 -0.059 0.000 2.186 148 A HA -0.176 -2.087 4.320 -10.384 0.000 0.219 148 A C 1.974 179.528 177.584 -0.049 0.000 1.159 148 A CA 1.320 53.329 52.037 -0.048 0.000 0.680 148 A CB -0.409 18.565 19.000 -0.043 0.000 0.787 148 A HN 0.541 nan 8.150 nan 0.000 0.467 149 K N -1.151 119.212 120.400 -0.062 0.000 2.469 149 K HA 0.233 -1.677 4.320 -10.384 0.000 0.201 149 K C 1.014 177.584 176.600 -0.050 0.000 1.028 149 K CA 0.447 56.699 56.287 -0.057 0.000 1.170 149 K CB -0.100 32.357 32.500 -0.071 0.000 0.874 149 K HN 0.609 nan 8.250 nan 0.000 0.507 150 G N 1.154 109.927 108.800 -0.045 0.000 2.179 150 G HA2 -0.237 -2.507 3.960 -10.384 0.000 0.260 150 G HA3 -0.237 -2.507 3.960 -10.384 0.000 0.260 150 G C 0.122 175.000 174.900 -0.036 0.000 0.977 150 G CA 0.140 45.218 45.100 -0.036 0.000 0.641 150 G HN 0.278 nan 8.290 nan 0.000 0.533 151 Q N 0.011 119.783 119.800 -0.048 0.000 2.240 151 Q HA 0.595 -1.296 4.340 -10.384 0.000 0.260 151 Q C -0.335 175.637 176.000 -0.047 0.000 1.018 151 Q CA -0.204 55.572 55.803 -0.044 0.000 0.898 151 Q CB 1.337 30.043 28.738 -0.053 0.000 1.301 151 Q HN 0.205 nan 8.270 nan 0.000 0.469 152 T N 2.768 117.303 114.554 -0.031 0.000 2.733 152 T HA 0.205 -1.675 4.350 -10.384 0.000 0.294 152 T C -1.748 172.923 174.700 -0.049 0.000 0.956 152 T CA -1.373 60.709 62.100 -0.029 0.000 0.987 152 T CB 0.988 69.861 68.868 0.009 0.000 0.920 152 T HN 0.296 nan 8.240 nan 0.000 0.470 153 P HA -0.030 nan 4.420 nan 0.000 0.214 153 P C -0.030 177.125 177.300 -0.241 0.000 1.163 153 P CA 1.050 63.988 63.100 -0.270 0.000 0.883 153 P CB 0.123 31.519 31.700 -0.505 0.000 0.788 154 F N -0.846 119.103 119.950 -0.001 0.000 2.495 154 F HA 0.580 -1.141 4.527 -10.414 0.000 0.327 154 F C 0.987 176.766 175.800 -0.035 0.000 1.103 154 F CA -1.216 56.766 58.000 -0.031 0.000 0.949 154 F CB 1.540 40.458 39.000 -0.137 0.000 1.142 154 F HN -0.229 nan 8.300 nan 0.000 0.457 155 G N 4.770 113.711 108.800 0.235 0.000 2.428 155 G HA2 0.559 -1.711 3.960 -10.384 0.000 0.320 155 G HA3 0.559 -1.711 3.960 -10.384 0.000 0.320 155 G C -0.816 174.121 174.900 0.063 0.000 1.098 155 G CA -0.312 44.871 45.100 0.139 0.000 0.984 155 G HN 0.324 nan 8.290 nan 0.000 0.444 156 I N 1.919 122.502 120.570 0.022 0.000 2.392 156 I HA 0.404 -1.656 4.170 -10.384 0.000 0.295 156 I C 0.655 176.882 176.117 0.182 0.000 0.985 156 I CA -1.465 59.838 61.300 0.005 0.000 1.221 156 I CB 1.723 39.605 38.000 -0.197 0.000 1.366 156 I HN 0.484 nan 8.210 nan 0.000 0.467 157 A N 4.762 127.648 122.820 0.109 0.000 3.094 157 A HA 0.487 -1.423 4.320 -10.384 0.000 0.288 157 A C 1.374 179.021 177.584 0.106 0.000 1.519 157 A CA -0.160 51.938 52.037 0.102 0.000 1.227 157 A CB -0.712 18.308 19.000 0.033 0.000 1.175 157 A HN 0.944 nan 8.150 nan 0.000 0.568 158 G N 0.482 109.410 108.800 0.213 0.000 2.564 158 G HA2 0.020 -2.251 3.960 -10.384 0.000 0.216 158 G HA3 0.020 -2.251 3.960 -10.384 0.000 0.216 158 G C 1.203 176.085 174.900 -0.029 0.000 1.124 158 G CA 1.063 46.226 45.100 0.105 0.000 0.764 158 G HN 0.893 nan 8.290 nan 0.000 0.550 159 A N -0.323 122.490 122.820 -0.010 0.000 2.132 159 A HA 0.231 -1.679 4.320 -10.384 0.000 0.213 159 A C 0.657 178.261 177.584 0.034 0.000 1.154 159 A CA 0.484 52.523 52.037 0.002 0.000 0.753 159 A CB 0.342 19.354 19.000 0.019 0.000 0.826 159 A HN 0.157 nan 8.150 nan 0.000 0.469 160 D N -0.164 120.232 120.400 -0.007 0.000 2.483 160 D HA 0.533 -1.058 4.640 -10.384 0.000 0.281 160 D C 1.005 177.132 176.300 -0.288 0.000 1.174 160 D CA 0.401 54.347 54.000 -0.090 0.000 0.938 160 D CB 1.033 41.747 40.800 -0.144 0.000 1.002 160 D HN 0.175 nan 8.370 nan 0.000 0.501 161 A N 2.112 124.897 122.820 -0.059 0.000 1.933 161 A HA -0.144 -2.055 4.320 -10.384 0.000 0.218 161 A C 1.960 179.452 177.584 -0.154 0.000 1.175 161 A CA 0.735 52.756 52.037 -0.026 0.000 0.628 161 A CB -0.786 18.290 19.000 0.127 0.000 0.814 161 A HN 0.715 nan 8.150 nan 0.000 0.444 162 W N 1.347 122.493 121.300 -0.256 0.000 2.331 162 W HA -0.221 -1.792 4.660 -10.384 0.000 0.291 162 W C 1.593 178.003 176.519 -0.182 0.000 1.214 162 W CA 1.908 58.879 57.345 -0.624 0.000 1.228 162 W CB -2.016 27.067 29.460 -0.629 0.000 1.135 162 W HN 0.496 nan 8.180 nan 0.000 0.537 163 T N -0.233 113.818 114.554 -0.839 0.000 2.946 163 T HA -0.149 -2.029 4.350 -10.384 0.000 0.271 163 T C 1.770 176.523 174.700 0.088 0.000 1.104 163 T CA 1.398 63.233 62.100 -0.441 0.000 1.114 163 T CB -0.700 67.869 68.868 -0.498 0.000 0.867 163 T HN 0.315 nan 8.240 nan 0.000 0.513 164 L N 0.159 121.406 121.223 0.040 0.000 2.693 164 L HA 0.339 -1.552 4.340 -10.384 0.000 0.235 164 L C 2.310 179.316 176.870 0.227 0.000 1.127 164 L CA -0.126 54.813 54.840 0.166 0.000 0.914 164 L CB -0.256 41.837 42.059 0.057 0.000 1.193 164 L HN 0.192 nan 8.230 nan 0.000 0.502 165 N N 1.486 120.309 118.700 0.205 0.000 2.036 165 N HA -0.186 -1.676 4.740 -10.384 0.000 0.195 165 N C 1.859 177.561 175.510 0.321 0.000 1.037 165 N CA 2.114 55.380 53.050 0.360 0.000 0.855 165 N CB -0.178 38.459 38.487 0.249 0.000 1.033 165 N HN 0.244 nan 8.380 nan 0.000 0.423 166 G N -1.602 107.189 108.800 -0.015 0.000 2.448 166 G HA2 -0.256 -2.527 3.960 -10.384 0.000 0.219 166 G HA3 -0.256 -2.527 3.960 -10.384 0.000 0.219 166 G C 1.464 176.071 174.900 -0.487 0.000 1.127 166 G CA 0.810 45.639 45.100 -0.452 0.000 0.766 166 G HN 0.455 nan 8.290 nan 0.000 0.552 167 Y N 1.699 121.756 120.300 -0.405 0.000 2.070 167 Y HA -0.148 -1.834 4.550 -10.394 0.000 0.279 167 Y C 2.715 178.685 175.900 0.118 0.000 1.134 167 Y CA 2.026 60.166 58.100 0.067 0.000 1.113 167 Y CB -0.369 38.203 38.460 0.187 0.000 0.981 167 Y HN 0.227 nan 8.280 nan 0.000 0.487 168 N N 0.365 119.221 118.700 0.260 0.000 2.272 168 N HA -0.189 -1.680 4.740 -10.384 0.000 0.185 168 N C 1.645 177.415 175.510 0.433 0.000 1.014 168 N CA 1.685 54.865 53.050 0.218 0.000 0.870 168 N CB -0.240 38.400 38.487 0.254 0.000 0.975 168 N HN 0.609 nan 8.380 nan 0.000 0.433 169 Q N -0.077 120.040 119.800 0.529 0.000 2.020 169 Q HA -0.085 -1.975 4.340 -10.384 0.000 0.202 169 Q C 2.196 178.376 176.000 0.301 0.000 0.982 169 Q CA 1.158 57.260 55.803 0.498 0.000 0.838 169 Q CB -0.198 28.756 28.738 0.360 0.000 0.899 169 Q HN 0.400 nan 8.270 nan 0.000 0.423 170 L N 0.367 121.667 121.223 0.129 0.000 2.131 170 L HA -0.191 -2.081 4.340 -10.384 0.000 0.210 170 L C 2.527 179.419 176.870 0.036 0.000 1.092 170 L CA 0.712 55.593 54.840 0.069 0.000 0.759 170 L CB -0.652 41.425 42.059 0.031 0.000 0.903 170 L HN 0.237 nan 8.230 nan 0.000 0.435 171 A N 0.313 123.069 122.820 -0.106 0.000 1.865 171 A HA -0.238 -2.149 4.320 -10.384 0.000 0.217 171 A C 1.982 179.488 177.584 -0.130 0.000 1.191 171 A CA 1.827 53.720 52.037 -0.239 0.000 0.623 171 A CB -0.844 17.887 19.000 -0.448 0.000 0.826 171 A HN 0.322 nan 8.150 nan 0.000 0.444 172 F N -0.106 119.903 119.950 0.098 0.000 2.259 172 F HA 0.068 -1.636 4.527 -10.384 0.000 0.298 172 F C 2.736 178.611 175.800 0.126 0.000 1.088 172 F CA 0.661 58.734 58.000 0.122 0.000 1.358 172 F CB -0.537 38.600 39.000 0.229 0.000 1.040 172 F HN 0.262 nan 8.300 nan 0.000 0.505 173 A N 0.386 123.394 122.820 0.313 0.000 1.845 173 A HA -0.234 -2.145 4.320 -10.384 0.000 0.215 173 A C 2.342 180.034 177.584 0.181 0.000 1.195 173 A CA 2.666 54.835 52.037 0.221 0.000 0.616 173 A CB -1.535 17.567 19.000 0.170 0.000 0.832 173 A HN 0.401 nan 8.150 nan 0.000 0.443 174 T N -2.096 112.575 114.554 0.194 0.000 2.881 174 T HA 0.078 -1.803 4.350 -10.384 0.000 0.270 174 T C 1.779 176.661 174.700 0.303 0.000 1.068 174 T CA 1.626 63.858 62.100 0.220 0.000 1.131 174 T CB -0.493 68.572 68.868 0.328 0.000 0.871 174 T HN 0.615 nan 8.240 nan 0.000 0.479 175 A N 1.687 124.713 122.820 0.344 0.000 2.066 175 A HA 0.081 -1.830 4.320 -10.384 0.000 0.218 175 A C 2.545 180.239 177.584 0.183 0.000 1.157 175 A CA 1.697 53.934 52.037 0.333 0.000 0.670 175 A CB -0.786 18.293 19.000 0.132 0.000 0.804 175 A HN 0.751 nan 8.150 nan 0.000 0.453 176 T N -6.625 108.016 114.554 0.145 0.000 2.955 176 T HA 0.471 -1.409 4.350 -10.384 0.000 0.251 176 T C 1.267 176.012 174.700 0.075 0.000 1.002 176 T CA 1.138 63.292 62.100 0.090 0.000 0.970 176 T CB 0.743 69.667 68.868 0.093 0.000 1.091 176 T HN 1.433 nan 8.240 nan 0.000 0.495 177 G N -0.096 108.751 108.800 0.079 0.000 2.367 177 G HA2 0.381 -1.890 3.960 -10.384 0.000 0.181 177 G HA3 0.381 -1.890 3.960 -10.384 0.000 0.181 177 G C 0.492 175.422 174.900 0.049 0.000 1.000 177 G CA -0.129 44.999 45.100 0.047 0.000 0.693 177 G HN 1.517 nan 8.290 nan 0.000 0.480 178 G N -1.704 107.142 108.800 0.077 0.000 2.356 178 G HA2 0.530 -1.740 3.960 -10.384 0.000 0.288 178 G HA3 0.530 -1.740 3.960 -10.384 0.000 0.288 178 G C 0.823 175.785 174.900 0.103 0.000 1.302 178 G CA 1.001 46.146 45.100 0.074 0.000 0.887 178 G HN 1.414 nan 8.290 nan 0.000 0.521 179 G N -0.148 108.710 108.800 0.098 0.000 2.404 179 G HA2 -0.002 -2.272 3.960 -10.384 0.000 0.214 179 G HA3 -0.002 -2.272 3.960 -10.384 0.000 0.214 179 G C 1.617 176.601 174.900 0.139 0.000 1.189 179 G CA 1.696 46.870 45.100 0.123 0.000 0.789 179 G HN 0.582 nan 8.290 nan 0.000 0.533 180 K N 0.767 121.237 120.400 0.117 0.000 2.113 180 K HA -0.122 -2.033 4.320 -10.384 0.000 0.208 180 K C 2.384 179.049 176.600 0.109 0.000 1.047 180 K CA 1.538 57.888 56.287 0.105 0.000 0.928 180 K CB -0.255 32.282 32.500 0.062 0.000 0.716 180 K HN 0.369 nan 8.250 nan 0.000 0.446 181 E N 0.430 120.692 120.200 0.104 0.000 2.072 181 E HA -0.055 -1.936 4.350 -10.384 0.000 0.190 181 E C 2.001 178.688 176.600 0.144 0.000 0.982 181 E CA 1.084 57.549 56.400 0.109 0.000 0.803 181 E CB -0.271 29.484 29.700 0.091 0.000 0.755 181 E HN 0.302 nan 8.360 nan 0.000 0.453 182 A N 1.541 124.459 122.820 0.163 0.000 1.865 182 A HA -0.256 -2.167 4.320 -10.384 0.000 0.217 182 A C 1.959 179.623 177.584 0.133 0.000 1.191 182 A CA 1.852 54.007 52.037 0.197 0.000 0.623 182 A CB -0.662 18.482 19.000 0.241 0.000 0.826 182 A HN 0.149 nan 8.150 nan 0.000 0.444 183 N N -0.856 117.922 118.700 0.130 0.000 2.223 183 N HA -0.156 -1.646 4.740 -10.384 0.000 0.185 183 N C 1.858 177.367 175.510 -0.002 0.000 1.016 183 N CA 1.555 54.637 53.050 0.053 0.000 0.863 183 N CB -0.323 38.253 38.487 0.147 0.000 0.983 183 N HN 0.633 nan 8.380 nan 0.000 0.429 184 Q N -0.458 119.408 119.800 0.110 0.000 2.167 184 Q HA -0.110 -2.001 4.340 -10.384 0.000 0.202 184 Q C 1.725 177.758 176.000 0.054 0.000 0.970 184 Q CA 1.097 56.968 55.803 0.114 0.000 0.855 184 Q CB -0.250 28.556 28.738 0.113 0.000 0.911 184 Q HN 0.448 nan 8.270 nan 0.000 0.438 185 Y N -0.352 119.912 120.300 -0.061 0.000 2.153 185 Y HA -0.080 -1.761 4.550 -10.385 0.000 0.289 185 Y C 1.488 177.248 175.900 -0.233 0.000 1.127 185 Y CA 1.586 59.630 58.100 -0.094 0.000 1.131 185 Y CB -0.086 38.353 38.460 -0.035 0.000 0.995 185 Y HN 0.096 nan 8.280 nan 0.000 0.505 186 L N -0.598 120.349 121.223 -0.459 0.000 2.068 186 L HA -0.054 -1.944 4.340 -10.384 0.000 0.204 186 L C 2.431 178.601 176.870 -1.168 0.000 1.076 186 L CA 1.711 55.998 54.840 -0.923 0.000 0.753 186 L CB -0.329 41.114 42.059 -1.026 0.000 0.910 186 L HN 0.104 nan 8.230 nan 0.000 0.439 187 R N -1.120 118.852 120.500 -0.879 0.000 2.167 187 R HA 0.000 -1.891 4.340 -10.384 0.000 0.195 187 R C 1.413 177.340 176.300 -0.622 0.000 1.027 187 R CA 0.751 56.305 56.100 -0.910 0.000 1.114 187 R CB -0.270 29.521 30.300 -0.849 0.000 1.075 187 R HN 0.093 nan 8.270 nan 0.000 0.538 188 Y N 1.582 121.749 120.300 -0.222 0.000 2.470 188 Y HA 0.373 -1.308 4.550 -10.384 0.000 0.284 188 Y C 0.527 176.343 175.900 -0.140 0.000 1.188 188 Y CA -0.131 57.878 58.100 -0.151 0.000 1.269 188 Y CB -0.083 38.303 38.460 -0.122 0.000 1.094 188 Y HN 0.091 nan 8.280 nan 0.000 0.518 189 S N -1.118 114.531 115.700 -0.084 0.000 2.686 189 S HA 0.267 -1.493 4.470 -10.384 0.000 0.270 189 S C 0.214 174.757 174.600 -0.096 0.000 1.194 189 S CA -1.053 57.089 58.200 -0.097 0.000 0.990 189 S CB 0.910 63.997 63.200 -0.188 0.000 1.029 189 S HN 0.041 nan 8.310 nan 0.000 0.560 190 Q N 1.249 121.002 119.800 -0.079 0.000 2.454 190 Q HA 0.372 -1.519 4.340 -10.384 0.000 0.247 190 Q C -2.360 173.593 176.000 -0.079 0.000 1.028 190 Q CA -1.728 54.038 55.803 -0.062 0.000 0.910 190 Q CB -0.589 28.124 28.738 -0.043 0.000 1.276 190 Q HN 0.468 nan 8.270 nan 0.000 0.489 191 P HA 0.028 nan 4.420 nan 0.000 0.269 191 P C -0.544 176.727 177.300 -0.049 0.000 1.209 191 P CA 0.197 63.264 63.100 -0.055 0.000 0.776 191 P CB 0.284 31.961 31.700 -0.037 0.000 0.876 192 N N -0.045 118.628 118.700 -0.045 0.000 2.678 192 N HA -0.301 -1.791 4.740 -10.384 0.000 0.250 192 N C 1.031 176.512 175.510 -0.048 0.000 1.136 192 N CA 0.635 53.664 53.050 -0.034 0.000 0.757 192 N CB -1.324 37.152 38.487 -0.018 0.000 1.135 192 N HN 0.487 nan 8.380 nan 0.000 0.565 193 A N 0.252 123.020 122.820 -0.086 0.000 1.908 193 A HA -0.037 -1.947 4.320 -10.384 0.000 0.218 193 A C 0.931 178.447 177.584 -0.114 0.000 1.181 193 A CA 0.984 52.957 52.037 -0.107 0.000 0.627 193 A CB -0.227 18.674 19.000 -0.165 0.000 0.818 193 A HN 0.392 nan 8.150 nan 0.000 0.445 194 I N 1.464 121.935 120.570 -0.165 0.000 2.574 194 I HA 0.009 -2.051 4.170 -10.384 0.000 0.291 194 I C 0.051 176.183 176.117 0.024 0.000 1.131 194 I CA 0.412 61.634 61.300 -0.131 0.000 1.352 194 I CB 0.118 38.047 38.000 -0.119 0.000 1.431 194 I HN 0.220 nan 8.210 nan 0.000 0.543 195 K N 5.063 125.514 120.400 0.085 0.000 2.166 195 K HA 0.302 -1.609 4.320 -10.384 0.000 0.245 195 K C 0.580 177.245 176.600 0.108 0.000 0.967 195 K CA -1.015 55.321 56.287 0.081 0.000 0.863 195 K CB 2.016 34.555 32.500 0.065 0.000 1.107 195 K HN 0.296 nan 8.250 nan 0.000 0.436 196 L N 1.778 123.047 121.223 0.076 0.000 2.456 196 L HA -0.118 -2.009 4.340 -10.384 0.000 0.224 196 L C 1.633 178.539 176.870 0.060 0.000 1.148 196 L CA 1.729 56.608 54.840 0.065 0.000 0.825 196 L CB -0.530 41.556 42.059 0.045 0.000 0.937 196 L HN 0.753 nan 8.230 nan 0.000 0.450 197 S N -2.946 112.793 115.700 0.066 0.000 2.503 197 S HA 0.107 -1.653 4.470 -10.384 0.000 0.217 197 S C 0.504 175.143 174.600 0.065 0.000 0.999 197 S CA -0.470 57.764 58.200 0.055 0.000 0.914 197 S CB -0.518 62.711 63.200 0.048 0.000 0.782 197 S HN 0.334 nan 8.310 nan 0.000 0.520 198 D N 3.986 124.447 120.400 0.100 0.000 2.488 198 D HA 0.162 -1.429 4.640 -10.384 0.000 0.238 198 D C -1.688 174.643 176.300 0.051 0.000 1.138 198 D CA -1.549 52.517 54.000 0.110 0.000 0.873 198 D CB 0.601 41.539 40.800 0.231 0.000 1.183 198 D HN 0.096 nan 8.370 nan 0.000 0.458 199 P HA -0.129 nan 4.420 nan 0.000 0.218 199 P C 1.533 178.812 177.300 -0.035 0.000 1.148 199 P CA 0.635 63.739 63.100 0.005 0.000 0.822 199 P CB 0.271 31.980 31.700 0.015 0.000 0.784 200 I N -1.485 119.018 120.570 -0.112 0.000 2.127 200 I HA -0.218 -2.278 4.170 -10.384 0.000 0.241 200 I C 2.167 178.199 176.117 -0.141 0.000 1.075 200 I CA 1.771 62.931 61.300 -0.235 0.000 1.334 200 I CB -1.466 36.084 38.000 -0.750 0.000 1.040 200 I HN 0.050 nan 8.210 nan 0.000 0.405 201 M N 0.919 120.496 119.600 -0.037 0.000 2.213 201 M HA -0.157 -1.907 4.480 -10.384 0.000 0.263 201 M C 2.047 178.323 176.300 -0.040 0.000 1.062 201 M CA 1.673 57.018 55.300 0.076 0.000 1.105 201 M CB -0.523 32.197 32.600 0.200 0.000 1.385 201 M HN 0.055 nan 8.290 nan 0.000 0.417 202 K N -0.333 120.041 120.400 -0.043 0.000 2.148 202 K HA -0.121 -2.032 4.320 -10.384 0.000 0.204 202 K C 1.395 177.917 176.600 -0.130 0.000 1.050 202 K CA 1.304 57.553 56.287 -0.064 0.000 0.942 202 K CB -0.228 32.259 32.500 -0.022 0.000 0.724 202 K HN 0.423 nan 8.250 nan 0.000 0.446 203 D N 0.987 121.289 120.400 -0.163 0.000 2.137 203 D HA -0.143 -1.734 4.640 -10.384 0.000 0.202 203 D C 1.569 177.556 176.300 -0.523 0.000 0.970 203 D CA 1.042 54.842 54.000 -0.334 0.000 0.837 203 D CB -0.333 40.336 40.800 -0.218 0.000 0.981 203 D HN 0.159 nan 8.370 nan 0.000 0.475 204 D N 0.760 120.896 120.400 -0.441 0.000 2.133 204 D HA -0.161 -1.752 4.640 -10.384 0.000 0.192 204 D C 2.035 178.056 176.300 -0.466 0.000 1.001 204 D CA 0.920 54.576 54.000 -0.573 0.000 0.844 204 D CB -0.177 40.205 40.800 -0.697 0.000 0.944 204 D HN 0.156 nan 8.370 nan 0.000 0.447 205 I N -0.373 119.985 120.570 -0.354 0.000 2.500 205 I HA -0.136 -2.197 4.170 -10.384 0.000 0.252 205 I C 2.377 178.365 176.117 -0.214 0.000 1.142 205 I CA 0.550 61.668 61.300 -0.303 0.000 1.451 205 I CB -0.145 37.707 38.000 -0.246 0.000 1.093 205 I HN 0.041 nan 8.210 nan 0.000 0.430 206 K N 0.853 121.098 120.400 -0.259 0.000 2.057 206 K HA -0.152 -2.063 4.320 -10.384 0.000 0.207 206 K C 2.001 178.423 176.600 -0.298 0.000 1.049 206 K CA 1.459 57.604 56.287 -0.237 0.000 0.931 206 K CB 0.107 32.454 32.500 -0.255 0.000 0.714 206 K HN 0.120 nan 8.250 nan 0.000 0.440 207 V N 1.259 120.878 119.914 -0.490 0.000 2.379 207 V HA -0.233 -2.344 4.120 -10.384 0.000 0.245 207 V C 2.477 178.491 176.094 -0.135 0.000 1.044 207 V CA 1.280 63.308 62.300 -0.454 0.000 1.036 207 V CB -0.341 31.075 31.823 -0.680 0.000 0.664 207 V HN 0.373 nan 8.190 nan 0.000 0.453 208 M N -0.215 119.325 119.600 -0.101 0.000 2.117 208 M HA -0.144 -1.894 4.480 -10.384 0.000 0.262 208 M C 1.963 178.329 176.300 0.111 0.000 1.065 208 M CA 1.537 56.897 55.300 0.100 0.000 1.114 208 M CB -1.348 31.269 32.600 0.029 0.000 1.361 208 M HN 0.310 nan 8.290 nan 0.000 0.408 209 D N 0.487 120.934 120.400 0.079 0.000 2.221 209 D HA -0.093 -1.684 4.640 -10.384 0.000 0.204 209 D C 1.997 178.296 176.300 -0.001 0.000 0.982 209 D CA 0.782 54.831 54.000 0.082 0.000 0.857 209 D CB -0.273 40.561 40.800 0.057 0.000 0.934 209 D HN 0.372 nan 8.370 nan 0.000 0.475 210 I N 0.401 120.952 120.570 -0.032 0.000 2.236 210 I HA -0.274 -2.335 4.170 -10.384 0.000 0.249 210 I C 2.051 178.137 176.117 -0.052 0.000 1.102 210 I CA 0.864 62.123 61.300 -0.068 0.000 1.365 210 I CB -0.143 37.756 38.000 -0.168 0.000 1.051 210 I HN 0.038 nan 8.210 nan 0.000 0.420 211 L N 0.055 121.192 121.223 -0.144 0.000 2.610 211 L HA -0.013 -1.904 4.340 -10.384 0.000 0.232 211 L C 1.858 178.593 176.870 -0.226 0.000 1.149 211 L CA 0.562 55.223 54.840 -0.298 0.000 0.872 211 L CB -0.399 41.358 42.059 -0.504 0.000 0.992 211 L HN 0.226 nan 8.230 nan 0.000 0.447 212 R N -0.318 120.103 120.500 -0.131 0.000 2.432 212 R HA 0.282 -1.609 4.340 -10.384 0.000 0.260 212 R C 0.362 176.613 176.300 -0.082 0.000 0.935 212 R CA -0.309 55.712 56.100 -0.132 0.000 1.080 212 R CB 0.481 30.703 30.300 -0.130 0.000 1.155 212 R HN 0.198 nan 8.270 nan 0.000 0.531 213 I N 2.678 123.216 120.570 -0.053 0.000 2.815 213 I HA -0.138 -2.198 4.170 -10.384 0.000 0.291 213 I C 0.390 176.480 176.117 -0.044 0.000 1.209 213 I CA 0.297 61.574 61.300 -0.039 0.000 1.431 213 I CB 0.212 38.192 38.000 -0.033 0.000 1.351 213 I HN 0.066 nan 8.210 nan 0.000 0.585 214 N N 5.364 124.043 118.700 -0.035 0.000 2.447 214 N HA 0.069 -1.421 4.740 -10.384 0.000 0.263 214 N C 0.889 176.380 175.510 -0.032 0.000 1.226 214 N CA 1.062 54.094 53.050 -0.029 0.000 0.906 214 N CB 0.976 39.452 38.487 -0.019 0.000 1.060 214 N HN 0.981 nan 8.380 nan 0.000 0.468 215 G N 0.777 109.559 108.800 -0.029 0.000 2.141 215 G HA2 -0.323 -2.594 3.960 -10.384 0.000 0.242 215 G HA3 -0.323 -2.594 3.960 -10.384 0.000 0.242 215 G C 0.910 175.784 174.900 -0.044 0.000 0.982 215 G CA 0.560 45.643 45.100 -0.028 0.000 0.662 215 G HN 0.663 nan 8.290 nan 0.000 0.527 216 S N -1.238 114.428 115.700 -0.057 0.000 2.478 216 S HA 0.352 -1.408 4.470 -10.384 0.000 0.222 216 S C 0.961 175.540 174.600 -0.035 0.000 1.008 216 S CA 1.109 59.281 58.200 -0.046 0.000 0.928 216 S CB 0.463 63.665 63.200 0.003 0.000 0.781 216 S HN 0.560 nan 8.310 nan 0.000 0.518 217 K N 1.868 122.192 120.400 -0.126 0.000 2.221 217 K HA 0.340 -1.571 4.320 -10.384 0.000 0.243 217 K C -0.143 176.437 176.600 -0.033 0.000 0.968 217 K CA -0.961 55.216 56.287 -0.183 0.000 0.846 217 K CB 0.940 33.026 32.500 -0.690 0.000 1.141 217 K HN 0.278 nan 8.250 nan 0.000 0.434 218 Q N 1.893 121.723 119.800 0.049 0.000 2.454 218 Q HA 0.023 -1.867 4.340 -10.384 0.000 0.247 218 Q C -0.604 175.505 176.000 0.182 0.000 1.028 218 Q CA 0.001 55.871 55.803 0.113 0.000 0.910 218 Q CB 0.588 29.401 28.738 0.124 0.000 1.276 218 Q HN 0.423 nan 8.270 nan 0.000 0.489 219 K N 2.374 122.852 120.400 0.130 0.000 2.491 219 K HA -0.162 -2.073 4.320 -10.384 0.000 0.279 219 K C 0.016 176.704 176.600 0.147 0.000 1.026 219 K CA 0.879 57.241 56.287 0.125 0.000 1.070 219 K CB -0.052 32.493 32.500 0.074 0.000 0.887 219 K HN 0.802 nan 8.250 nan 0.000 0.481 220 N N 3.719 122.505 118.700 0.143 0.000 2.815 220 N HA -0.138 -1.629 4.740 -10.384 0.000 0.248 220 N C 0.167 175.703 175.510 0.044 0.000 1.110 220 N CA 0.962 54.041 53.050 0.048 0.000 0.699 220 N CB -0.846 37.659 38.487 0.029 0.000 1.040 220 N HN 0.848 nan 8.380 nan 0.000 0.555 221 W N 0.051 121.352 121.300 0.002 0.000 2.518 221 W HA 0.045 -1.524 4.660 -10.382 0.000 0.273 221 W C 1.182 177.696 176.519 -0.009 0.000 1.247 221 W CA 0.918 58.263 57.345 -0.000 0.000 1.288 221 W CB -0.697 28.762 29.460 -0.002 0.000 1.107 221 W HN 0.081 nan 8.180 nan 0.000 0.586 222 E N 1.144 120.752 120.200 -0.987 0.000 2.204 222 E HA -0.058 -1.938 4.350 -10.384 0.000 0.195 222 E C 2.338 178.664 176.600 -0.457 0.000 0.990 222 E CA 1.842 57.578 56.400 -1.107 0.000 0.821 222 E CB -0.715 28.416 29.700 -0.948 0.000 0.750 222 E HN 0.368 nan 8.360 nan 0.000 0.477 223 G N -0.432 108.211 108.800 -0.262 0.000 3.453 223 G HA2 0.418 -1.853 3.960 -10.384 0.000 0.263 223 G HA3 0.418 -1.853 3.960 -10.384 0.000 0.263 223 G C 0.060 174.935 174.900 -0.041 0.000 1.060 223 G CA 0.072 45.097 45.100 -0.124 0.000 0.793 223 G HN 0.291 nan 8.290 nan 0.000 0.532 224 A N 0.254 123.070 122.820 -0.007 0.000 2.363 224 A HA 0.739 -1.172 4.320 -10.384 0.000 0.270 224 A C 0.817 178.442 177.584 0.067 0.000 1.121 224 A CA 0.262 52.332 52.037 0.054 0.000 0.800 224 A CB 0.739 19.803 19.000 0.107 0.000 1.052 224 A HN 0.451 nan 8.150 nan 0.000 0.493 225 G N -0.585 108.265 108.800 0.082 0.000 2.552 225 G HA2 0.396 -1.875 3.960 -10.384 0.000 0.318 225 G HA3 0.396 -1.875 3.960 -10.384 0.000 0.318 225 G C 0.589 175.587 174.900 0.163 0.000 1.240 225 G CA -0.275 44.897 45.100 0.119 0.000 1.002 225 G HN 0.672 nan 8.290 nan 0.000 0.493 226 Y N 0.234 120.557 120.300 0.037 0.000 1.997 226 Y HA -0.286 -1.978 4.550 -10.402 0.000 0.265 226 Y C 3.168 179.116 175.900 0.080 0.000 1.193 226 Y CA 2.848 60.981 58.100 0.055 0.000 1.106 226 Y CB -0.763 37.809 38.460 0.187 0.000 0.940 226 Y HN 0.424 nan 8.280 nan 0.000 0.494 227 T N 0.400 115.002 114.554 0.080 0.000 2.821 227 T HA -0.153 -2.034 4.350 -10.384 0.000 0.267 227 T C 1.538 176.219 174.700 -0.031 0.000 1.046 227 T CA 1.267 63.331 62.100 -0.060 0.000 1.139 227 T CB -0.362 68.527 68.868 0.036 0.000 0.871 227 T HN 0.426 nan 8.240 nan 0.000 0.454 228 D N 0.917 121.334 120.400 0.028 0.000 2.106 228 D HA -0.094 -1.684 4.640 -10.384 0.000 0.191 228 D C 2.220 178.542 176.300 0.037 0.000 0.997 228 D CA 1.049 55.072 54.000 0.038 0.000 0.834 228 D CB -0.347 40.489 40.800 0.059 0.000 0.956 228 D HN 0.209 nan 8.370 nan 0.000 0.448 229 V N 1.644 121.582 119.914 0.039 0.000 2.427 229 V HA -0.192 -2.303 4.120 -10.384 0.000 0.248 229 V C 2.454 178.568 176.094 0.033 0.000 1.051 229 V CA 0.803 63.136 62.300 0.055 0.000 1.048 229 V CB -0.179 31.680 31.823 0.061 0.000 0.666 229 V HN 0.161 nan 8.190 nan 0.000 0.456 230 I N 1.145 121.674 120.570 -0.067 0.000 2.226 230 I HA -0.143 -2.204 4.170 -10.384 0.000 0.245 230 I C 2.610 178.726 176.117 -0.000 0.000 1.100 230 I CA 1.921 63.164 61.300 -0.094 0.000 1.374 230 I CB -1.854 35.986 38.000 -0.267 0.000 1.057 230 I HN 0.357 nan 8.210 nan 0.000 0.413 231 G N 0.484 109.279 108.800 -0.008 0.000 2.418 231 G HA2 -0.212 -2.483 3.960 -10.384 0.000 0.217 231 G HA3 -0.212 -2.483 3.960 -10.384 0.000 0.217 231 G C 1.863 176.791 174.900 0.047 0.000 1.158 231 G CA 1.044 46.151 45.100 0.013 0.000 0.771 231 G HN 0.490 nan 8.290 nan 0.000 0.545 232 A N 0.526 123.392 122.820 0.076 0.000 1.858 232 A HA 0.035 -1.875 4.320 -10.384 0.000 0.216 232 A C 2.193 179.861 177.584 0.140 0.000 1.190 232 A CA 1.715 53.811 52.037 0.097 0.000 0.617 232 A CB -0.674 18.394 19.000 0.114 0.000 0.827 232 A HN 0.392 nan 8.150 nan 0.000 0.443 233 F N 1.152 121.128 119.950 0.043 0.000 2.069 233 F HA -0.128 -1.686 4.527 -10.142 0.000 0.298 233 F C 2.583 178.496 175.800 0.188 0.000 1.113 233 F CA 1.231 59.284 58.000 0.090 0.000 1.214 233 F CB -0.812 38.218 39.000 0.051 0.000 0.978 233 F HN 0.260 nan 8.300 nan 0.000 0.474 234 A N 0.441 123.256 122.820 -0.008 0.000 1.958 234 A HA -0.272 -2.183 4.320 -10.384 0.000 0.221 234 A C 2.370 179.981 177.584 0.044 0.000 1.178 234 A CA 2.156 54.151 52.037 -0.070 0.000 0.642 234 A CB -0.801 18.168 19.000 -0.052 0.000 0.816 234 A HN 0.523 nan 8.150 nan 0.000 0.453 235 R N -2.214 118.307 120.500 0.034 0.000 2.240 235 R HA 0.164 -1.727 4.340 -10.384 0.000 0.203 235 R C 1.392 177.695 176.300 0.005 0.000 1.011 235 R CA 0.638 56.759 56.100 0.035 0.000 1.007 235 R CB -0.067 30.243 30.300 0.017 0.000 0.911 235 R HN 0.784 nan 8.270 nan 0.000 0.468 236 G N 1.147 109.902 108.800 -0.076 0.000 2.157 236 G HA2 -0.247 -2.518 3.960 -10.384 0.000 0.248 236 G HA3 -0.247 -2.518 3.960 -10.384 0.000 0.248 236 G C 0.267 175.105 174.900 -0.105 0.000 0.979 236 G CA 0.402 45.365 45.100 -0.229 0.000 0.650 236 G HN 0.271 nan 8.290 nan 0.000 0.529 237 D N -0.401 119.982 120.400 -0.029 0.000 2.149 237 D HA 0.065 -1.526 4.640 -10.384 0.000 0.198 237 D C 1.762 178.081 176.300 0.032 0.000 0.990 237 D CA 1.905 55.910 54.000 0.009 0.000 0.839 237 D CB 0.014 40.836 40.800 0.037 0.000 0.948 237 D HN 1.163 nan 8.370 nan 0.000 0.460 238 V N -2.450 117.508 119.914 0.072 0.000 2.864 238 V HA 0.373 -1.738 4.120 -10.384 0.000 0.314 238 V C 0.686 176.886 176.094 0.177 0.000 1.073 238 V CA -0.846 61.530 62.300 0.127 0.000 0.956 238 V CB 2.084 34.021 31.823 0.190 0.000 1.023 238 V HN -0.243 nan 8.190 nan 0.000 0.435 239 L N 1.801 123.134 121.223 0.184 0.000 2.354 239 L HA 0.459 -1.432 4.340 -10.384 0.000 0.212 239 L C 0.709 177.891 176.870 0.519 0.000 1.091 239 L CA 1.474 56.486 54.840 0.285 0.000 0.828 239 L CB -0.217 41.993 42.059 0.252 0.000 0.973 239 L HN 0.691 nan 8.230 nan 0.000 0.461 240 M N -2.298 117.542 119.600 0.401 0.000 2.618 240 M HA 0.441 -1.310 4.480 -10.384 0.000 0.281 240 M C -0.736 175.674 176.300 0.183 0.000 1.267 240 M CA -0.337 55.153 55.300 0.317 0.000 0.845 240 M CB 2.667 35.483 32.600 0.361 0.000 1.732 240 M HN -0.282 nan 8.290 nan 0.000 0.461 241 T N 2.388 116.913 114.554 -0.049 0.000 3.172 241 T HA 0.555 -1.325 4.350 -10.384 0.000 0.320 241 T C -2.983 171.680 174.700 -0.061 0.000 1.085 241 T CA -1.222 60.865 62.100 -0.022 0.000 1.052 241 T CB 1.896 70.684 68.868 -0.132 0.000 1.107 241 T HN 0.402 nan 8.240 nan 0.000 0.458 242 P HA 0.489 nan 4.420 nan 0.000 0.287 242 P C -0.752 176.411 177.300 -0.229 0.000 1.281 242 P CA -0.265 62.718 63.100 -0.194 0.000 0.781 242 P CB 0.833 32.412 31.700 -0.202 0.000 0.903 243 N N 1.259 119.598 118.700 -0.601 0.000 3.405 243 N HA 0.434 -1.056 4.740 -10.384 0.000 0.292 243 N C -1.248 173.701 175.510 -0.936 0.000 1.456 243 N CA -0.237 52.547 53.050 -0.443 0.000 0.861 243 N CB 1.360 39.879 38.487 0.054 0.000 1.643 243 N HN 0.452 nan 8.380 nan 0.000 0.474 244 G N -0.879 107.401 108.800 -0.867 0.000 2.600 244 G HA2 0.398 -1.872 3.960 -10.384 0.000 0.303 244 G HA3 0.398 -1.872 3.960 -10.384 0.000 0.303 244 G C 0.775 175.039 174.900 -1.059 0.000 1.253 244 G CA 0.256 44.570 45.100 -1.311 0.000 0.974 244 G HN 0.560 nan 8.290 nan 0.000 0.483 245 S N -1.117 114.212 115.700 -0.617 0.000 2.462 245 S HA -0.190 -1.950 4.470 -10.384 0.000 0.243 245 S C 1.801 176.386 174.600 -0.025 0.000 1.003 245 S CA 2.040 60.126 58.200 -0.190 0.000 0.970 245 S CB -0.620 62.544 63.200 -0.060 0.000 0.762 245 S HN 0.852 nan 8.310 nan 0.000 0.510 246 W N 1.630 123.085 121.300 0.258 0.000 2.436 246 W HA 0.444 -1.069 4.660 -10.288 0.000 0.284 246 W C 2.318 178.976 176.519 0.231 0.000 1.225 246 W CA 0.098 57.587 57.345 0.241 0.000 1.271 246 W CB -1.060 28.559 29.460 0.266 0.000 1.114 246 W HN 0.260 nan 8.180 nan 0.000 0.559 247 A N 1.180 124.149 122.820 0.249 0.000 1.972 247 A HA -0.140 -2.051 4.320 -10.384 0.000 0.219 247 A C 2.015 179.561 177.584 -0.062 0.000 1.169 247 A CA 1.717 53.873 52.037 0.198 0.000 0.635 247 A CB -0.909 18.111 19.000 0.035 0.000 0.810 247 A HN 0.282 nan 8.150 nan 0.000 0.446 248 I N 0.757 121.282 120.570 -0.075 0.000 2.143 248 I HA -0.285 -2.346 4.170 -10.384 0.000 0.245 248 I C 2.408 178.474 176.117 -0.084 0.000 1.068 248 I CA 2.554 63.784 61.300 -0.116 0.000 1.326 248 I CB -0.845 37.154 38.000 -0.002 0.000 1.028 248 I HN 0.412 nan 8.210 nan 0.000 0.412 249 T N 0.734 115.273 114.554 -0.024 0.000 2.684 249 T HA -0.178 -2.059 4.350 -10.384 0.000 0.267 249 T C 1.974 176.650 174.700 -0.040 0.000 1.036 249 T CA 1.613 63.690 62.100 -0.038 0.000 1.148 249 T CB -0.889 67.971 68.868 -0.014 0.000 0.863 249 T HN 0.500 nan 8.240 nan 0.000 0.436 250 A N 1.201 124.013 122.820 -0.013 0.000 1.933 250 A HA 0.015 -1.896 4.320 -10.384 0.000 0.218 250 A C 2.343 179.871 177.584 -0.093 0.000 1.175 250 A CA 1.140 53.153 52.037 -0.041 0.000 0.628 250 A CB -0.810 18.162 19.000 -0.047 0.000 0.814 250 A HN 0.546 nan 8.150 nan 0.000 0.444 251 I N -0.014 120.479 120.570 -0.130 0.000 2.226 251 I HA -0.239 -2.299 4.170 -10.384 0.000 0.245 251 I C 1.935 177.970 176.117 -0.138 0.000 1.100 251 I CA 1.148 62.367 61.300 -0.135 0.000 1.374 251 I CB -0.496 37.406 38.000 -0.164 0.000 1.057 251 I HN 0.292 nan 8.210 nan 0.000 0.413 252 N N 0.707 119.328 118.700 -0.131 0.000 2.309 252 N HA -0.160 -1.651 4.740 -10.384 0.000 0.182 252 N C 1.716 177.162 175.510 -0.107 0.000 1.018 252 N CA 0.967 53.937 53.050 -0.133 0.000 0.876 252 N CB -0.118 38.297 38.487 -0.120 0.000 0.972 252 N HN 0.438 nan 8.380 nan 0.000 0.434 253 E N 0.670 120.820 120.200 -0.084 0.000 2.085 253 E HA -0.117 -1.997 4.350 -10.384 0.000 0.194 253 E C 1.022 177.583 176.600 -0.065 0.000 0.994 253 E CA 0.844 57.207 56.400 -0.063 0.000 0.801 253 E CB 0.133 29.806 29.700 -0.044 0.000 0.743 253 E HN 0.296 nan 8.360 nan 0.000 0.453 254 Q N 0.484 120.239 119.800 -0.075 0.000 2.491 254 Q HA -0.047 -1.938 4.340 -10.384 0.000 0.214 254 Q C -0.035 175.915 176.000 -0.082 0.000 0.970 254 Q CA 0.397 56.159 55.803 -0.068 0.000 0.960 254 Q CB 0.307 29.006 28.738 -0.064 0.000 0.996 254 Q HN 0.044 nan 8.270 nan 0.000 0.524 255 K N 0.846 121.186 120.400 -0.100 0.000 3.078 255 K HA -0.137 -2.048 4.320 -10.384 0.000 0.261 255 K C -2.156 174.356 176.600 -0.146 0.000 0.947 255 K CA 0.385 56.603 56.287 -0.114 0.000 0.702 255 K CB -1.950 30.504 32.500 -0.077 0.000 1.318 255 K HN 0.450 nan 8.250 nan 0.000 0.473 256 P HA -0.070 nan 4.420 nan 0.000 0.266 256 P C 0.292 177.419 177.300 -0.289 0.000 1.180 256 P CA 0.292 63.199 63.100 -0.322 0.000 0.765 256 P CB 0.530 31.811 31.700 -0.699 0.000 0.806 257 N N 0.862 119.503 118.700 -0.098 0.000 2.320 257 N HA 0.205 -1.286 4.740 -10.384 0.000 0.237 257 N C -0.898 174.672 175.510 0.100 0.000 1.129 257 N CA -0.532 52.518 53.050 -0.000 0.000 0.854 257 N CB -0.585 37.930 38.487 0.047 0.000 1.083 257 N HN 0.408 nan 8.380 nan 0.000 0.504 258 F N -1.975 117.913 119.950 -0.104 0.000 2.654 258 F HA 0.593 -1.131 4.527 -10.417 0.000 0.308 258 F C -0.880 174.852 175.800 -0.113 0.000 1.108 258 F CA -1.331 56.608 58.000 -0.101 0.000 0.957 258 F CB 0.701 39.631 39.000 -0.116 0.000 1.309 258 F HN -0.403 nan 8.300 nan 0.000 0.446 259 K N 2.772 123.186 120.400 0.023 0.000 2.249 259 K HA 0.464 -1.447 4.320 -10.384 0.000 0.280 259 K C -0.703 175.875 176.600 -0.036 0.000 1.033 259 K CA -0.256 55.981 56.287 -0.083 0.000 0.946 259 K CB 1.540 34.018 32.500 -0.037 0.000 1.005 259 K HN 0.669 nan 8.250 nan 0.000 0.469 260 I N 1.129 121.614 120.570 -0.141 0.000 2.396 260 I HA 0.301 -1.760 4.170 -10.384 0.000 0.292 260 I C 1.050 177.053 176.117 -0.190 0.000 0.999 260 I CA -0.102 61.160 61.300 -0.064 0.000 1.310 260 I CB 1.567 39.567 38.000 -0.000 0.000 1.404 260 I HN 0.591 nan 8.210 nan 0.000 0.496 261 G N 2.945 111.441 108.800 -0.508 0.000 2.644 261 G HA2 0.814 -1.457 3.960 -10.384 0.000 0.307 261 G HA3 0.814 -1.457 3.960 -10.384 0.000 0.307 261 G C -0.870 173.869 174.900 -0.269 0.000 1.250 261 G CA -0.510 44.254 45.100 -0.559 0.000 0.996 261 G HN 0.569 nan 8.290 nan 0.000 0.489 262 T N -2.037 112.537 114.554 0.033 0.000 2.916 262 T HA 0.788 -1.092 4.350 -10.384 0.000 0.292 262 T C -0.841 173.985 174.700 0.210 0.000 1.064 262 T CA -0.722 61.377 62.100 -0.003 0.000 1.011 262 T CB 1.814 70.515 68.868 -0.279 0.000 1.152 262 T HN 1.059 nan 8.240 nan 0.000 0.510 263 F N -1.498 118.428 119.950 -0.039 0.000 2.645 263 F HA 0.746 -0.898 4.527 -10.286 0.000 0.310 263 F C -0.780 174.945 175.800 -0.126 0.000 1.102 263 F CA -1.772 56.166 58.000 -0.103 0.000 0.952 263 F CB 1.414 40.306 39.000 -0.179 0.000 1.326 263 F HN 0.499 nan 8.300 nan 0.000 0.456 264 M N 2.776 122.471 119.600 0.158 0.000 2.228 264 M HA 0.329 -1.421 4.480 -10.384 0.000 0.351 264 M C -0.268 176.143 176.300 0.184 0.000 1.233 264 M CA -0.185 55.173 55.300 0.097 0.000 1.129 264 M CB 0.756 33.410 32.600 0.090 0.000 1.604 264 M HN 0.524 nan 8.290 nan 0.000 0.457 265 I N 6.137 126.796 120.570 0.148 0.000 2.668 265 I HA 0.011 -2.050 4.170 -10.384 0.000 0.285 265 I C -1.775 174.449 176.117 0.178 0.000 1.168 265 I CA -1.220 60.206 61.300 0.210 0.000 1.424 265 I CB -0.050 38.089 38.000 0.230 0.000 1.377 265 I HN 0.400 nan 8.210 nan 0.000 0.560 266 P HA 0.270 nan 4.420 nan 0.000 0.281 266 P C -0.151 177.172 177.300 0.038 0.000 1.281 266 P CA -0.340 62.802 63.100 0.070 0.000 0.811 266 P CB 0.892 32.586 31.700 -0.011 0.000 1.154 267 G N -0.446 108.192 108.800 -0.270 0.000 2.568 267 G HA2 0.194 -2.077 3.960 -10.384 0.000 0.293 267 G HA3 0.194 -2.077 3.960 -10.384 0.000 0.293 267 G C 0.792 174.798 174.900 -1.490 0.000 1.347 267 G CA -0.499 44.202 45.100 -0.665 0.000 1.039 267 G HN 0.491 nan 8.290 nan 0.000 0.523 268 K N -0.484 118.849 120.400 -1.778 0.000 2.063 268 K HA -0.073 -1.984 4.320 -10.384 0.000 0.208 268 K C 0.589 176.831 176.600 -0.598 0.000 1.048 268 K CA 1.326 56.798 56.287 -1.359 0.000 0.928 268 K CB -0.063 31.862 32.500 -0.958 0.000 0.713 268 K HN 0.644 nan 8.250 nan 0.000 0.442 269 E N 0.176 120.111 120.200 -0.442 0.000 2.355 269 E HA 0.220 -1.661 4.350 -10.384 0.000 0.261 269 E C -0.936 175.538 176.600 -0.211 0.000 0.943 269 E CA -0.920 55.329 56.400 -0.252 0.000 0.806 269 E CB 0.950 30.545 29.700 -0.175 0.000 1.286 269 E HN -0.069 nan 8.360 nan 0.000 0.424 270 K N 0.081 120.396 120.400 -0.142 0.000 2.484 270 K HA 0.166 -1.744 4.320 -10.384 0.000 0.280 270 K C 0.794 177.331 176.600 -0.105 0.000 1.013 270 K CA 1.354 57.575 56.287 -0.110 0.000 1.029 270 K CB 0.072 32.525 32.500 -0.078 0.000 0.902 270 K HN 0.849 nan 8.250 nan 0.000 0.481 271 G N 2.245 110.988 108.800 -0.095 0.000 2.176 271 G HA2 -0.314 -2.585 3.960 -10.384 0.000 0.253 271 G HA3 -0.314 -2.585 3.960 -10.384 0.000 0.253 271 G C 0.582 175.413 174.900 -0.115 0.000 0.979 271 G CA 0.163 45.211 45.100 -0.086 0.000 0.641 271 G HN 0.681 nan 8.290 nan 0.000 0.530 272 Q N 0.545 120.264 119.800 -0.136 0.000 2.360 272 Q HA 0.251 -1.640 4.340 -10.384 0.000 0.202 272 Q C 1.539 177.474 176.000 -0.109 0.000 0.915 272 Q CA 0.513 56.232 55.803 -0.139 0.000 0.943 272 Q CB 0.337 28.961 28.738 -0.189 0.000 1.064 272 Q HN 0.793 nan 8.270 nan 0.000 0.511 273 S N 0.100 115.745 115.700 -0.093 0.000 2.579 273 S HA 0.349 -1.412 4.470 -10.384 0.000 0.275 273 S C -0.071 174.501 174.600 -0.046 0.000 1.345 273 S CA -0.269 57.908 58.200 -0.039 0.000 1.031 273 S CB 0.741 63.937 63.200 -0.007 0.000 0.892 273 S HN 0.201 nan 8.310 nan 0.000 0.529 274 L N 0.932 122.159 121.223 0.006 0.000 2.376 274 L HA 0.702 -1.189 4.340 -10.384 0.000 0.258 274 L C 0.155 177.037 176.870 0.019 0.000 1.013 274 L CA -0.746 54.094 54.840 0.000 0.000 0.822 274 L CB 2.473 44.543 42.059 0.019 0.000 1.388 274 L HN 0.828 nan 8.230 nan 0.000 0.413 275 T N 0.140 114.690 114.554 -0.006 0.000 2.926 275 T HA 0.765 -1.115 4.350 -10.384 0.000 0.289 275 T C -1.639 173.043 174.700 -0.032 0.000 1.054 275 T CA -0.466 61.613 62.100 -0.035 0.000 1.015 275 T CB 2.148 70.936 68.868 -0.133 0.000 1.167 275 T HN 0.356 nan 8.240 nan 0.000 0.526 276 V N 1.019 120.872 119.914 -0.102 0.000 3.007 276 V HA 0.958 -1.153 4.120 -10.384 0.000 0.311 276 V C 0.011 175.820 176.094 -0.475 0.000 1.120 276 V CA 0.735 62.880 62.300 -0.259 0.000 0.980 276 V CB 1.610 33.188 31.823 -0.408 0.000 1.033 276 V HN 1.428 nan 8.190 nan 0.000 0.429 277 G N 2.887 111.286 108.800 -0.667 0.000 2.324 277 G HA2 0.779 -1.491 3.960 -10.384 0.000 0.293 277 G HA3 0.779 -1.491 3.960 -10.384 0.000 0.293 277 G C -1.036 173.714 174.900 -0.250 0.000 1.297 277 G CA 0.246 45.016 45.100 -0.551 0.000 0.853 277 G HN 1.899 nan 8.290 nan 0.000 0.535 278 A N -1.709 121.214 122.820 0.172 0.000 2.536 278 A HA 0.955 -0.955 4.320 -10.384 0.000 0.293 278 A C 0.397 178.218 177.584 0.396 0.000 1.119 278 A CA 0.427 52.648 52.037 0.307 0.000 0.654 278 A CB 0.569 19.802 19.000 0.389 0.000 1.291 278 A HN 2.467 nan 8.150 nan 0.000 0.439 279 G N -0.494 108.467 108.800 0.267 0.000 2.321 279 G HA2 0.332 -1.938 3.960 -10.384 0.000 0.237 279 G HA3 0.332 -1.938 3.960 -10.384 0.000 0.237 279 G C 0.077 175.214 174.900 0.396 0.000 1.282 279 G CA 1.123 46.414 45.100 0.318 0.000 0.886 279 G HN 0.837 nan 8.290 nan 0.000 0.528 280 D N 0.797 121.456 120.400 0.432 0.000 3.234 280 D HA 0.012 -1.578 4.640 -10.384 0.000 0.281 280 D C 0.864 177.432 176.300 0.447 0.000 1.405 280 D CA -0.323 53.976 54.000 0.498 0.000 1.115 280 D CB -0.117 40.968 40.800 0.475 0.000 1.198 280 D HN 0.264 nan 8.370 nan 0.000 0.388 281 L N 1.562 122.967 121.223 0.304 0.000 2.312 281 L HA 0.650 -1.241 4.340 -10.384 0.000 0.287 281 L C -1.080 175.862 176.870 0.121 0.000 1.091 281 L CA -0.070 54.850 54.840 0.133 0.000 0.846 281 L CB 0.380 42.313 42.059 -0.211 0.000 1.219 281 L HN 0.187 nan 8.230 nan 0.000 0.439 282 A N 4.933 127.845 122.820 0.153 0.000 2.402 282 A HA 0.700 -1.210 4.320 -10.384 0.000 0.291 282 A C -1.868 175.928 177.584 0.354 0.000 1.051 282 A CA -0.507 51.605 52.037 0.125 0.000 0.716 282 A CB 0.677 19.719 19.000 0.071 0.000 1.223 282 A HN 0.584 nan 8.150 nan 0.000 0.425 283 W N 1.142 122.477 121.300 0.058 0.000 2.736 283 W HA 0.761 -0.810 4.660 -10.384 0.000 0.335 283 W C -0.104 176.393 176.519 -0.035 0.000 1.059 283 W CA -0.989 56.407 57.345 0.085 0.000 1.226 283 W CB 2.193 31.794 29.460 0.234 0.000 1.416 283 W HN 0.650 nan 8.180 nan 0.000 0.505 284 S N 2.371 118.131 115.700 0.100 0.000 2.595 284 S HA 0.692 -1.068 4.470 -10.384 0.000 0.281 284 S C -0.847 173.778 174.600 0.042 0.000 1.117 284 S CA -0.775 57.378 58.200 -0.079 0.000 0.873 284 S CB 1.859 64.669 63.200 -0.649 0.000 1.108 284 S HN 0.230 nan 8.310 nan 0.000 0.477 285 I N 1.551 122.238 120.570 0.195 0.000 2.404 285 I HA 0.347 -1.713 4.170 -10.384 0.000 0.293 285 I C 0.433 176.788 176.117 0.397 0.000 0.992 285 I CA -0.610 60.854 61.300 0.274 0.000 1.149 285 I CB 1.922 40.069 38.000 0.245 0.000 1.315 285 I HN 0.574 nan 8.210 nan 0.000 0.446 286 S N 3.958 119.834 115.700 0.294 0.000 2.546 286 S HA 0.090 -1.670 4.470 -10.384 0.000 0.290 286 S C 1.255 175.929 174.600 0.122 0.000 1.290 286 S CA 0.143 58.446 58.200 0.170 0.000 1.069 286 S CB 0.905 64.128 63.200 0.039 0.000 0.846 286 S HN 0.746 nan 8.310 nan 0.000 0.495 287 A N 3.887 126.749 122.820 0.069 0.000 2.067 287 A HA 0.016 -1.895 4.320 -10.384 0.000 0.219 287 A C 1.950 179.535 177.584 0.001 0.000 1.158 287 A CA 1.608 53.675 52.037 0.050 0.000 0.661 287 A CB -0.682 18.334 19.000 0.028 0.000 0.801 287 A HN 1.053 nan 8.150 nan 0.000 0.452 288 T N -4.117 110.413 114.554 -0.040 0.000 3.129 288 T HA 0.217 -1.664 4.350 -10.384 0.000 0.267 288 T C 0.595 175.257 174.700 -0.064 0.000 1.018 288 T CA 0.474 62.538 62.100 -0.060 0.000 0.903 288 T CB -0.583 68.228 68.868 -0.095 0.000 1.067 288 T HN 0.191 nan 8.240 nan 0.000 0.549 289 T N 1.988 116.521 114.554 -0.034 0.000 2.905 289 T HA 0.089 -1.791 4.350 -10.384 0.000 0.299 289 T C 1.314 175.950 174.700 -0.107 0.000 1.024 289 T CA 0.178 62.252 62.100 -0.043 0.000 1.151 289 T CB 0.374 69.260 68.868 0.029 0.000 0.987 289 T HN 0.352 nan 8.240 nan 0.000 0.535 290 K N 2.952 123.206 120.400 -0.243 0.000 2.209 290 K HA -0.089 -1.999 4.320 -10.384 0.000 0.204 290 K C 0.206 176.528 176.600 -0.463 0.000 1.048 290 K CA 1.259 57.285 56.287 -0.434 0.000 0.940 290 K CB -0.088 31.997 32.500 -0.691 0.000 0.729 290 K HN 0.743 nan 8.250 nan 0.000 0.451 291 H N -0.295 118.787 119.070 0.021 0.000 2.340 291 H HA 0.115 -1.560 4.556 -10.385 0.000 0.233 291 H C -1.937 173.423 175.328 0.054 0.000 1.435 291 H CA -1.780 54.288 56.048 0.033 0.000 1.389 291 H CB 0.873 30.651 29.762 0.027 0.000 1.491 291 H HN 0.038 nan 8.280 nan 0.000 0.518 292 P HA -0.204 nan 4.420 nan 0.000 0.217 292 P C 1.558 178.947 177.300 0.149 0.000 1.151 292 P CA 1.193 64.366 63.100 0.122 0.000 0.828 292 P CB 0.603 32.357 31.700 0.090 0.000 0.788 293 K N 0.833 121.320 120.400 0.145 0.000 2.031 293 K HA -0.146 -2.057 4.320 -10.384 0.000 0.205 293 K C 1.868 178.574 176.600 0.176 0.000 1.049 293 K CA 1.355 57.732 56.287 0.150 0.000 0.939 293 K CB -0.484 32.088 32.500 0.120 0.000 0.717 293 K HN -0.145 nan 8.250 nan 0.000 0.438 294 E N 1.161 121.464 120.200 0.170 0.000 2.097 294 E HA -0.191 -2.072 4.350 -10.384 0.000 0.196 294 E C 2.004 178.734 176.600 0.217 0.000 1.000 294 E CA 1.849 58.363 56.400 0.189 0.000 0.804 294 E CB -0.385 29.394 29.700 0.132 0.000 0.740 294 E HN 0.527 nan 8.360 nan 0.000 0.454 295 A N 1.155 124.086 122.820 0.185 0.000 1.902 295 A HA -0.211 -2.122 4.320 -10.384 0.000 0.217 295 A C 1.869 179.578 177.584 0.209 0.000 1.181 295 A CA 1.566 53.708 52.037 0.176 0.000 0.623 295 A CB -0.521 18.575 19.000 0.158 0.000 0.818 295 A HN 0.195 nan 8.150 nan 0.000 0.443 296 N N 0.261 119.099 118.700 0.229 0.000 2.289 296 N HA -0.103 -1.593 4.740 -10.384 0.000 0.184 296 N C 1.866 177.508 175.510 0.220 0.000 1.016 296 N CA 1.198 54.406 53.050 0.264 0.000 0.872 296 N CB -0.247 38.458 38.487 0.362 0.000 0.973 296 N HN 0.522 nan 8.380 nan 0.000 0.433 297 A N 0.941 123.925 122.820 0.274 0.000 1.897 297 A HA -0.097 -2.008 4.320 -10.384 0.000 0.215 297 A C 1.981 179.815 177.584 0.418 0.000 1.181 297 A CA 0.643 52.896 52.037 0.359 0.000 0.620 297 A CB -0.785 18.454 19.000 0.399 0.000 0.821 297 A HN 0.191 nan 8.150 nan 0.000 0.443 298 F N 1.002 120.963 119.950 0.018 0.000 2.095 298 F HA -0.179 -1.882 4.527 -10.384 0.000 0.298 298 F C 2.300 178.062 175.800 -0.063 0.000 1.104 298 F CA 1.935 59.663 58.000 -0.454 0.000 1.232 298 F CB -0.386 38.276 39.000 -0.563 0.000 0.987 298 F HN 0.038 nan 8.300 nan 0.000 0.475 299 V N 0.070 119.994 119.914 0.017 0.000 2.548 299 V HA -0.208 -2.318 4.120 -10.384 0.000 0.249 299 V C 2.448 178.392 176.094 -0.250 0.000 1.055 299 V CA 1.881 64.176 62.300 -0.008 0.000 1.065 299 V CB -0.705 31.099 31.823 -0.033 0.000 0.681 299 V HN 0.332 nan 8.190 nan 0.000 0.462 300 E N 0.125 120.142 120.200 -0.304 0.000 2.077 300 E HA -0.269 -2.150 4.350 -10.384 0.000 0.193 300 E C 2.169 178.776 176.600 0.013 0.000 0.989 300 E CA 1.640 57.915 56.400 -0.209 0.000 0.800 300 E CB -0.301 29.469 29.700 0.116 0.000 0.746 300 E HN 0.651 nan 8.360 nan 0.000 0.452 301 Y N 0.686 120.962 120.300 -0.040 0.000 2.114 301 Y HA -0.250 -1.931 4.550 -10.385 0.000 0.282 301 Y C 2.429 178.230 175.900 -0.164 0.000 1.165 301 Y CA 2.396 60.486 58.100 -0.016 0.000 1.148 301 Y CB -0.458 38.048 38.460 0.077 0.000 0.972 301 Y HN 0.092 nan 8.280 nan 0.000 0.504 302 M N -0.070 119.378 119.600 -0.253 0.000 2.446 302 M HA -0.139 -1.889 4.480 -10.384 0.000 0.263 302 M C 1.949 177.957 176.300 -0.486 0.000 1.066 302 M CA 2.131 57.059 55.300 -0.621 0.000 1.087 302 M CB -0.789 31.084 32.600 -1.212 0.000 1.406 302 M HN 0.442 nan 8.290 nan 0.000 0.459 303 T N -3.143 111.333 114.554 -0.130 0.000 3.057 303 T HA 0.169 -1.712 4.350 -10.384 0.000 0.254 303 T C 0.920 175.592 174.700 -0.047 0.000 1.094 303 T CA -0.293 61.832 62.100 0.041 0.000 1.088 303 T CB -0.246 68.714 68.868 0.154 0.000 0.934 303 T HN 0.292 nan 8.240 nan 0.000 0.497 304 R N 2.795 123.216 120.500 -0.131 0.000 2.538 304 R HA 0.119 -1.771 4.340 -10.384 0.000 0.282 304 R C -1.462 174.755 176.300 -0.138 0.000 1.009 304 R CA -1.059 54.961 56.100 -0.134 0.000 1.063 304 R CB 0.276 30.444 30.300 -0.219 0.000 0.945 304 R HN 0.259 nan 8.270 nan 0.000 0.414 305 P HA -0.198 nan 4.420 nan 0.000 0.221 305 P C 0.593 177.843 177.300 -0.083 0.000 1.150 305 P CA 1.264 64.318 63.100 -0.076 0.000 0.800 305 P CB 0.215 31.882 31.700 -0.056 0.000 0.787 306 E N 0.087 120.233 120.200 -0.090 0.000 2.358 306 E HA -0.026 -1.907 4.350 -10.384 0.000 0.195 306 E C 1.796 178.338 176.600 -0.097 0.000 1.010 306 E CA 0.641 56.997 56.400 -0.073 0.000 0.856 306 E CB -1.198 28.469 29.700 -0.055 0.000 0.795 306 E HN 0.107 nan 8.360 nan 0.000 0.504 307 V N 1.156 120.959 119.914 -0.185 0.000 2.379 307 V HA -0.155 -2.266 4.120 -10.384 0.000 0.243 307 V C 2.447 178.455 176.094 -0.144 0.000 1.035 307 V CA 1.619 63.778 62.300 -0.234 0.000 1.035 307 V CB -0.442 31.052 31.823 -0.549 0.000 0.673 307 V HN 0.180 nan 8.190 nan 0.000 0.457 308 M N 0.294 119.799 119.600 -0.158 0.000 2.117 308 M HA -0.184 -1.934 4.480 -10.384 0.000 0.262 308 M C 2.114 178.446 176.300 0.052 0.000 1.065 308 M CA 1.914 57.154 55.300 -0.099 0.000 1.114 308 M CB -0.793 31.742 32.600 -0.109 0.000 1.361 308 M HN 0.319 nan 8.290 nan 0.000 0.408 309 Q N 0.378 120.193 119.800 0.025 0.000 2.096 309 Q HA -0.243 -2.133 4.340 -10.384 0.000 0.208 309 Q C 2.045 178.119 176.000 0.124 0.000 0.993 309 Q CA 2.283 58.135 55.803 0.081 0.000 0.862 309 Q CB -0.329 28.422 28.738 0.022 0.000 0.915 309 Q HN 0.542 nan 8.270 nan 0.000 0.416 310 K N -1.203 119.244 120.400 0.077 0.000 2.103 310 K HA -0.214 -2.124 4.320 -10.384 0.000 0.207 310 K C 2.075 178.739 176.600 0.106 0.000 1.048 310 K CA 1.598 57.932 56.287 0.078 0.000 0.930 310 K CB -0.301 32.237 32.500 0.065 0.000 0.716 310 K HN 0.386 nan 8.250 nan 0.000 0.444 311 Y N -0.320 119.984 120.300 0.007 0.000 2.130 311 Y HA -0.282 -1.962 4.550 -10.383 0.000 0.287 311 Y C 2.224 178.153 175.900 0.048 0.000 1.124 311 Y CA 1.608 59.712 58.100 0.006 0.000 1.118 311 Y CB -0.517 37.906 38.460 -0.061 0.000 0.994 311 Y HN 0.092 nan 8.280 nan 0.000 0.497 312 Y N 1.268 121.709 120.300 0.234 0.000 2.298 312 Y HA -0.277 -1.952 4.550 -10.376 0.000 0.287 312 Y C 1.686 177.597 175.900 0.019 0.000 1.164 312 Y CA 2.003 60.187 58.100 0.139 0.000 1.229 312 Y CB -0.382 38.153 38.460 0.124 0.000 0.977 312 Y HN 0.235 nan 8.280 nan 0.000 0.538 313 D N -0.995 119.465 120.400 0.099 0.000 2.269 313 D HA -0.104 -1.695 4.640 -10.384 0.000 0.208 313 D C 2.151 178.383 176.300 -0.114 0.000 0.963 313 D CA 1.154 55.160 54.000 0.010 0.000 0.864 313 D CB 0.075 40.913 40.800 0.064 0.000 0.936 313 D HN 0.340 nan 8.370 nan 0.000 0.505 314 V N 0.314 120.130 119.914 -0.164 0.000 2.492 314 V HA -0.094 -2.205 4.120 -10.384 0.000 0.241 314 V C 1.968 177.915 176.094 -0.245 0.000 1.041 314 V CA 1.342 63.529 62.300 -0.187 0.000 1.057 314 V CB -0.160 31.559 31.823 -0.174 0.000 0.711 314 V HN 0.037 nan 8.190 nan 0.000 0.468 315 D N 0.130 120.311 120.400 -0.366 0.000 2.110 315 D HA 0.050 -1.540 4.640 -10.384 0.000 0.202 315 D C 1.794 177.950 176.300 -0.239 0.000 0.975 315 D CA 1.663 55.481 54.000 -0.305 0.000 0.839 315 D CB -0.054 40.472 40.800 -0.457 0.000 0.996 315 D HN 0.407 nan 8.370 nan 0.000 0.464 316 G N -0.404 108.136 108.800 -0.433 0.000 2.184 316 G HA2 -0.304 -2.574 3.960 -10.384 0.000 0.264 316 G HA3 -0.304 -2.574 3.960 -10.384 0.000 0.264 316 G C 0.472 175.228 174.900 -0.239 0.000 0.975 316 G CA 0.635 45.395 45.100 -0.567 0.000 0.642 316 G HN 0.465 nan 8.290 nan 0.000 0.536 317 S N 2.624 118.314 115.700 -0.016 0.000 2.568 317 S HA 0.432 -1.329 4.470 -10.384 0.000 0.282 317 S C -1.438 173.299 174.600 0.229 0.000 1.338 317 S CA -0.154 58.127 58.200 0.134 0.000 1.045 317 S CB 1.177 64.529 63.200 0.254 0.000 0.873 317 S HN 0.427 nan 8.310 nan 0.000 0.516 318 P HA 0.134 nan 4.420 nan 0.000 0.271 318 P C -0.439 177.100 177.300 0.399 0.000 1.218 318 P CA -0.175 63.130 63.100 0.341 0.000 0.780 318 P CB 0.564 32.389 31.700 0.209 0.000 0.901 319 T N 0.449 115.235 114.554 0.386 0.000 2.912 319 T HA 0.575 -1.306 4.350 -10.384 0.000 0.288 319 T C 0.704 175.478 174.700 0.123 0.000 1.030 319 T CA -0.401 61.866 62.100 0.279 0.000 1.020 319 T CB 0.709 69.693 68.868 0.193 0.000 1.056 319 T HN 0.311 nan 8.240 nan 0.000 0.480 320 A N 3.891 126.749 122.820 0.064 0.000 2.390 320 A HA 0.404 -1.507 4.320 -10.384 0.000 0.232 320 A C 0.376 177.914 177.584 -0.077 0.000 1.233 320 A CA -0.131 51.820 52.037 -0.144 0.000 0.907 320 A CB 0.087 19.035 19.000 -0.085 0.000 0.967 320 A HN 0.624 nan 8.150 nan 0.000 0.512 321 I N 1.530 122.092 120.570 -0.012 0.000 2.428 321 I HA 0.174 -1.887 4.170 -10.384 0.000 0.289 321 I C 0.376 176.463 176.117 -0.049 0.000 1.019 321 I CA -0.682 60.616 61.300 -0.004 0.000 1.351 321 I CB 0.338 38.363 38.000 0.042 0.000 1.412 321 I HN 0.309 nan 8.210 nan 0.000 0.513 322 E N 3.550 123.724 120.200 -0.043 0.000 2.481 322 E HA 0.189 -1.691 4.350 -10.384 0.000 0.263 322 E C 0.927 177.494 176.600 -0.055 0.000 0.992 322 E CA 0.969 57.338 56.400 -0.052 0.000 0.938 322 E CB 0.260 29.939 29.700 -0.034 0.000 0.933 322 E HN 0.918 nan 8.360 nan 0.000 0.453 323 G N 1.677 110.437 108.800 -0.066 0.000 2.132 323 G HA2 -0.249 -2.520 3.960 -10.384 0.000 0.234 323 G HA3 -0.249 -2.520 3.960 -10.384 0.000 0.234 323 G C -0.046 174.803 174.900 -0.084 0.000 0.989 323 G CA 0.034 45.096 45.100 -0.064 0.000 0.676 323 G HN 0.387 nan 8.290 nan 0.000 0.522 324 V N 1.298 121.140 119.914 -0.120 0.000 2.293 324 V HA 0.367 -1.743 4.120 -10.384 0.000 0.275 324 V C 0.907 176.853 176.094 -0.247 0.000 1.021 324 V CA -1.361 60.833 62.300 -0.177 0.000 0.815 324 V CB 1.529 33.224 31.823 -0.213 0.000 1.025 324 V HN 0.291 nan 8.190 nan 0.000 0.448 325 K N 3.469 123.759 120.400 -0.183 0.000 2.473 325 K HA -0.006 -1.916 4.320 -10.384 0.000 0.277 325 K C 0.092 176.522 176.600 -0.283 0.000 1.052 325 K CA 0.418 56.609 56.287 -0.160 0.000 1.114 325 K CB 0.436 32.892 32.500 -0.073 0.000 0.869 325 K HN 0.661 nan 8.250 nan 0.000 0.481 326 Q N 1.075 120.746 119.800 -0.216 0.000 2.221 326 Q HA 0.407 -1.484 4.340 -10.384 0.000 0.242 326 Q C -0.673 175.346 176.000 0.033 0.000 0.940 326 Q CA -0.334 55.371 55.803 -0.163 0.000 0.896 326 Q CB 1.542 30.230 28.738 -0.083 0.000 1.226 326 Q HN 0.698 nan 8.270 nan 0.000 0.463 327 A N 0.921 123.845 122.820 0.173 0.000 2.322 327 A HA 0.647 -1.264 4.320 -10.384 0.000 0.269 327 A C 0.483 178.106 177.584 0.065 0.000 1.094 327 A CA 0.063 52.176 52.037 0.128 0.000 0.807 327 A CB 0.085 19.174 19.000 0.147 0.000 1.047 327 A HN 0.805 nan 8.150 nan 0.000 0.487 328 G N -0.266 108.556 108.800 0.037 0.000 2.593 328 G HA2 0.240 -2.031 3.960 -10.384 0.000 0.279 328 G HA3 0.240 -2.031 3.960 -10.384 0.000 0.279 328 G C 0.746 175.653 174.900 0.011 0.000 1.329 328 G CA 0.427 45.537 45.100 0.017 0.000 1.036 328 G HN 0.903 nan 8.290 nan 0.000 0.555 329 E N -0.644 119.555 120.200 -0.001 0.000 2.476 329 E HA 0.003 -1.878 4.350 -10.384 0.000 0.191 329 E C 0.163 176.760 176.600 -0.006 0.000 1.064 329 E CA 0.323 56.717 56.400 -0.009 0.000 0.866 329 E CB 0.094 29.780 29.700 -0.022 0.000 0.952 329 E HN 0.304 nan 8.360 nan 0.000 0.492 330 D N 1.361 121.759 120.400 -0.002 0.000 2.328 330 D HA -0.005 -1.595 4.640 -10.384 0.000 0.226 330 D C 0.266 176.559 176.300 -0.011 0.000 1.066 330 D CA 0.157 54.154 54.000 -0.005 0.000 0.861 330 D CB 0.325 41.122 40.800 -0.005 0.000 0.912 330 D HN 0.225 nan 8.370 nan 0.000 0.521 331 S N -0.265 115.431 115.700 -0.006 0.000 2.593 331 S HA 0.177 -1.583 4.470 -10.384 0.000 0.269 331 S C -1.469 173.116 174.600 -0.024 0.000 1.334 331 S CA -1.039 57.153 58.200 -0.012 0.000 1.015 331 S CB 1.636 64.838 63.200 0.004 0.000 0.912 331 S HN -0.181 nan 8.310 nan 0.000 0.541 332 P HA -0.089 nan 4.420 nan 0.000 0.214 332 P C 1.221 178.513 177.300 -0.014 0.000 1.163 332 P CA 1.233 64.318 63.100 -0.024 0.000 0.889 332 P CB -0.060 31.631 31.700 -0.014 0.000 0.790 333 L N -1.590 119.622 121.223 -0.018 0.000 2.599 333 L HA 0.087 -1.803 4.340 -10.384 0.000 0.230 333 L C 2.230 179.065 176.870 -0.059 0.000 1.141 333 L CA 0.236 55.049 54.840 -0.046 0.000 0.877 333 L CB -0.780 41.254 42.059 -0.042 0.000 1.009 333 L HN -0.060 nan 8.230 nan 0.000 0.447 334 A N 0.657 123.456 122.820 -0.035 0.000 1.971 334 A HA -0.230 -2.141 4.320 -10.384 0.000 0.222 334 A C 2.240 179.793 177.584 -0.051 0.000 1.182 334 A CA 2.191 54.208 52.037 -0.033 0.000 0.649 334 A CB -0.807 18.181 19.000 -0.019 0.000 0.818 334 A HN 0.466 nan 8.150 nan 0.000 0.458 335 G N -2.150 106.628 108.800 -0.037 0.000 2.796 335 G HA2 0.161 -2.110 3.960 -10.384 0.000 0.210 335 G HA3 0.161 -2.110 3.960 -10.384 0.000 0.210 335 G C 1.420 176.296 174.900 -0.040 0.000 1.146 335 G CA 0.699 45.788 45.100 -0.017 0.000 0.779 335 G HN 0.484 nan 8.290 nan 0.000 0.535 336 M N 1.443 120.978 119.600 -0.108 0.000 2.435 336 M HA 0.060 -1.690 4.480 -10.384 0.000 0.265 336 M C 1.982 178.183 176.300 -0.166 0.000 1.104 336 M CA 1.680 56.883 55.300 -0.162 0.000 1.140 336 M CB 0.348 32.776 32.600 -0.286 0.000 1.372 336 M HN 0.203 nan 8.290 nan 0.000 0.456 337 T N -3.768 110.697 114.554 -0.149 0.000 3.085 337 T HA 0.231 -1.650 4.350 -10.384 0.000 0.264 337 T C 0.965 175.589 174.700 -0.127 0.000 1.019 337 T CA -0.235 61.769 62.100 -0.160 0.000 0.910 337 T CB 0.063 68.860 68.868 -0.118 0.000 1.059 337 T HN 0.377 nan 8.240 nan 0.000 0.542 338 E N 0.626 120.733 120.200 -0.154 0.000 2.086 338 E HA -0.179 -2.060 4.350 -10.384 0.000 0.200 338 E C 0.298 176.713 176.600 -0.308 0.000 1.012 338 E CA 1.611 57.843 56.400 -0.280 0.000 0.812 338 E CB -0.173 29.242 29.700 -0.475 0.000 0.743 338 E HN 0.660 nan 8.360 nan 0.000 0.453 339 Y N -0.410 119.855 120.300 -0.057 0.000 2.532 339 Y HA 0.356 -1.328 4.550 -10.389 0.000 0.283 339 Y C 0.286 176.163 175.900 -0.039 0.000 1.181 339 Y CA -0.280 57.801 58.100 -0.031 0.000 1.256 339 Y CB -0.036 38.406 38.460 -0.030 0.000 1.112 339 Y HN -0.031 nan 8.280 nan 0.000 0.521 340 A N -0.641 122.176 122.820 -0.004 0.000 2.507 340 A HA 0.200 -1.710 4.320 -10.384 0.000 0.235 340 A C 0.342 177.969 177.584 0.072 0.000 1.070 340 A CA -0.080 51.876 52.037 -0.135 0.000 0.768 340 A CB -0.541 18.276 19.000 -0.306 0.000 1.011 340 A HN 0.524 nan 8.150 nan 0.000 0.502 341 F N -0.667 119.448 119.950 0.274 0.000 3.100 341 F HA -0.232 -1.931 4.527 -10.377 0.000 0.283 341 F C 1.163 177.026 175.800 0.105 0.000 0.900 341 F CA 1.273 59.338 58.000 0.107 0.000 1.010 341 F CB -2.584 36.411 39.000 -0.007 0.000 1.029 341 F HN 0.965 nan 8.300 nan 0.000 0.637 342 T N -3.813 110.886 114.554 0.242 0.000 2.910 342 T HA 0.525 -1.355 4.350 -10.384 0.000 0.287 342 T C 0.646 175.423 174.700 0.128 0.000 1.050 342 T CA -0.328 61.881 62.100 0.183 0.000 1.011 342 T CB 1.989 70.983 68.868 0.210 0.000 1.195 342 T HN 0.055 nan 8.240 nan 0.000 0.540 343 D N -0.307 120.140 120.400 0.078 0.000 2.346 343 D HA 0.055 -1.535 4.640 -10.384 0.000 0.248 343 D C 0.923 177.233 176.300 0.017 0.000 1.173 343 D CA -0.073 53.954 54.000 0.045 0.000 0.878 343 D CB -0.184 40.633 40.800 0.029 0.000 0.919 343 D HN 0.518 nan 8.370 nan 0.000 0.513 344 R N -0.593 119.918 120.500 0.019 0.000 2.543 344 R HA 0.113 -1.777 4.340 -10.384 0.000 0.323 344 R C 0.179 176.514 176.300 0.060 0.000 1.002 344 R CA -0.196 55.887 56.100 -0.029 0.000 1.106 344 R CB 0.243 30.418 30.300 -0.209 0.000 1.280 344 R HN 0.301 nan 8.270 nan 0.000 0.549 345 H N 1.203 120.259 119.070 -0.023 0.000 2.328 345 H HA 0.246 -1.424 4.556 -10.376 0.000 0.230 345 H C -0.420 174.875 175.328 -0.055 0.000 1.481 345 H CA -0.649 55.368 56.048 -0.052 0.000 1.306 345 H CB 0.095 29.809 29.762 -0.080 0.000 1.531 345 H HN -0.035 nan 8.280 nan 0.000 0.533 346 L N 2.157 123.424 121.223 0.074 0.000 2.529 346 L HA -0.005 -1.896 4.340 -10.384 0.000 0.287 346 L C 0.409 177.226 176.870 -0.090 0.000 1.241 346 L CA -0.186 54.653 54.840 -0.002 0.000 0.857 346 L CB 0.164 42.228 42.059 0.008 0.000 1.113 346 L HN 0.174 nan 8.230 nan 0.000 0.504 347 V N 0.999 120.878 119.914 -0.059 0.000 2.775 347 V HA 0.031 -2.080 4.120 -10.384 0.000 0.299 347 V C -0.019 176.046 176.094 -0.049 0.000 1.062 347 V CA -0.383 61.884 62.300 -0.055 0.000 1.063 347 V CB 0.758 32.615 31.823 0.056 0.000 0.994 347 V HN 0.582 nan 8.190 nan 0.000 0.483 348 W N 3.940 125.219 121.300 -0.035 0.000 2.391 348 W HA 0.018 -1.560 4.660 -10.398 0.000 0.339 348 W C 1.391 177.748 176.519 -0.271 0.000 1.252 348 W CA -0.174 57.092 57.345 -0.130 0.000 1.304 348 W CB 0.009 29.372 29.460 -0.162 0.000 1.179 348 W HN 0.531 nan 8.180 nan 0.000 0.567 349 L N 2.658 123.822 121.223 -0.097 0.000 2.191 349 L HA -0.255 -2.145 4.340 -10.384 0.000 0.212 349 L C 2.685 178.958 176.870 -0.994 0.000 1.103 349 L CA 1.010 55.634 54.840 -0.361 0.000 0.769 349 L CB -0.698 41.227 42.059 -0.223 0.000 0.908 349 L HN 0.589 nan 8.230 nan 0.000 0.438 350 Q N 0.486 119.583 119.800 -1.172 0.000 2.541 350 Q HA -0.232 -2.122 4.340 -10.384 0.000 0.215 350 Q C 1.703 177.356 176.000 -0.578 0.000 0.977 350 Q CA 0.835 55.890 55.803 -1.247 0.000 0.934 350 Q CB -0.308 28.046 28.738 -0.640 0.000 0.988 350 Q HN 0.606 nan 8.270 nan 0.000 0.521 351 Q N 0.242 119.741 119.800 -0.502 0.000 2.133 351 Q HA -0.199 -2.090 4.340 -10.384 0.000 0.208 351 Q C 0.437 176.111 176.000 -0.543 0.000 0.991 351 Q CA 1.851 57.348 55.803 -0.510 0.000 0.867 351 Q CB 0.021 28.354 28.738 -0.676 0.000 0.911 351 Q HN 0.595 nan 8.270 nan 0.000 0.417 352 Y N -2.276 117.986 120.300 -0.063 0.000 2.467 352 Y HA 0.091 -1.590 4.550 -10.384 0.000 0.250 352 Y C -0.012 176.019 175.900 0.218 0.000 1.155 352 Y CA -0.684 57.473 58.100 0.096 0.000 1.249 352 Y CB 0.393 38.944 38.460 0.152 0.000 1.146 352 Y HN 0.102 nan 8.280 nan 0.000 0.524 353 W N 0.628 121.952 121.300 0.040 0.000 2.213 353 W HA 0.310 -1.260 4.660 -10.384 0.000 0.356 353 W C 1.636 178.144 176.519 -0.018 0.000 1.273 353 W CA -0.788 56.556 57.345 -0.001 0.000 1.391 353 W CB -0.195 29.303 29.460 0.063 0.000 1.187 353 W HN -0.073 nan 8.180 nan 0.000 0.649 354 T N -2.616 112.057 114.554 0.198 0.000 3.051 354 T HA 0.191 -1.690 4.350 -10.384 0.000 0.255 354 T C 0.486 175.259 174.700 0.120 0.000 1.085 354 T CA 0.725 62.885 62.100 0.100 0.000 1.109 354 T CB -0.078 68.810 68.868 0.034 0.000 0.921 354 T HN 0.349 nan 8.240 nan 0.000 0.488 355 S N 0.702 116.545 115.700 0.238 0.000 2.661 355 S HA 0.464 -1.297 4.470 -10.384 0.000 0.268 355 S C -0.408 174.433 174.600 0.401 0.000 1.162 355 S CA -0.511 57.826 58.200 0.229 0.000 0.817 355 S CB 1.571 64.882 63.200 0.184 0.000 1.141 355 S HN 0.426 nan 8.310 nan 0.000 0.477 356 E N -0.610 119.679 120.200 0.150 0.000 2.676 356 E HA 0.445 -1.436 4.350 -10.384 0.000 0.225 356 E C 1.420 177.746 176.600 -0.456 0.000 0.944 356 E CA 0.110 56.534 56.400 0.040 0.000 1.156 356 E CB 0.147 29.848 29.700 0.001 0.000 1.117 356 E HN 0.592 nan 8.360 nan 0.000 0.523 357 A N 2.192 124.784 122.820 -0.380 0.000 1.877 357 A HA -0.211 -2.121 4.320 -10.384 0.000 0.216 357 A C 1.723 179.087 177.584 -0.367 0.000 1.186 357 A CA 1.948 53.730 52.037 -0.425 0.000 0.620 357 A CB -0.515 18.394 19.000 -0.151 0.000 0.822 357 A HN 0.141 nan 8.150 nan 0.000 0.443 358 D N -1.415 118.745 120.400 -0.398 0.000 2.264 358 D HA -0.092 -1.682 4.640 -10.384 0.000 0.208 358 D C 1.497 177.420 176.300 -0.629 0.000 0.966 358 D CA 0.805 54.526 54.000 -0.464 0.000 0.864 358 D CB -0.330 40.224 40.800 -0.410 0.000 0.933 358 D HN 0.505 nan 8.370 nan 0.000 0.499 359 F N 1.240 120.595 119.950 -0.992 0.000 2.084 359 F HA -0.143 -1.850 4.527 -10.389 0.000 0.296 359 F C 2.319 178.058 175.800 -0.102 0.000 1.111 359 F CA 1.660 59.316 58.000 -0.574 0.000 1.224 359 F CB -0.337 38.489 39.000 -0.291 0.000 0.991 359 F HN 0.060 nan 8.300 nan 0.000 0.471 360 H N -1.309 117.833 119.070 0.119 0.000 2.289 360 H HA -0.224 -1.894 4.556 -10.377 0.000 0.294 360 H C 2.187 177.503 175.328 -0.020 0.000 1.095 360 H CA 1.636 57.739 56.048 0.092 0.000 1.256 360 H CB -0.778 29.066 29.762 0.135 0.000 1.359 360 H HN 0.236 nan 8.280 nan 0.000 0.487 361 T N 1.539 116.137 114.554 0.074 0.000 2.622 361 T HA -0.152 -2.032 4.350 -10.384 0.000 0.266 361 T C 2.137 176.820 174.700 -0.029 0.000 1.047 361 T CA 1.699 63.809 62.100 0.017 0.000 1.159 361 T CB -0.351 68.501 68.868 -0.026 0.000 0.863 361 T HN 0.296 nan 8.240 nan 0.000 0.422 362 L N 0.405 121.559 121.223 -0.115 0.000 2.191 362 L HA 0.051 -1.839 4.340 -10.384 0.000 0.212 362 L C 2.295 179.117 176.870 -0.080 0.000 1.103 362 L CA 1.526 56.303 54.840 -0.106 0.000 0.769 362 L CB -1.752 40.210 42.059 -0.162 0.000 0.908 362 L HN 0.052 nan 8.230 nan 0.000 0.438 363 T N -0.063 114.406 114.554 -0.143 0.000 2.643 363 T HA -0.192 -2.073 4.350 -10.384 0.000 0.264 363 T C 1.828 176.561 174.700 0.055 0.000 1.045 363 T CA 2.197 64.255 62.100 -0.069 0.000 1.155 363 T CB -0.323 68.504 68.868 -0.070 0.000 0.863 363 T HN 0.327 nan 8.240 nan 0.000 0.420 364 M N 2.078 121.712 119.600 0.057 0.000 2.065 364 M HA -0.072 -1.823 4.480 -10.384 0.000 0.259 364 M C 1.825 178.186 176.300 0.101 0.000 1.069 364 M CA 1.436 56.792 55.300 0.092 0.000 1.110 364 M CB -1.007 31.642 32.600 0.081 0.000 1.328 364 M HN 0.031 nan 8.290 nan 0.000 0.405 365 N N -0.764 117.976 118.700 0.066 0.000 2.096 365 N HA -0.259 -1.749 4.740 -10.384 0.000 0.195 365 N C 1.698 177.256 175.510 0.080 0.000 1.017 365 N CA 1.878 54.962 53.050 0.057 0.000 0.870 365 N CB -0.812 37.697 38.487 0.038 0.000 1.024 365 N HN 0.603 nan 8.380 nan 0.000 0.434 366 Y N 1.335 121.639 120.300 0.007 0.000 2.163 366 Y HA -0.115 -1.798 4.550 -10.387 0.000 0.288 366 Y C 2.192 178.111 175.900 0.031 0.000 1.136 366 Y CA 1.077 59.181 58.100 0.006 0.000 1.147 366 Y CB -0.382 38.067 38.460 -0.019 0.000 0.987 366 Y HN -0.150 nan 8.280 nan 0.000 0.509 367 V N 1.053 120.971 119.914 0.007 0.000 2.407 367 V HA -0.282 -2.393 4.120 -10.384 0.000 0.248 367 V C 2.289 178.437 176.094 0.091 0.000 1.055 367 V CA 1.939 64.205 62.300 -0.056 0.000 1.049 367 V CB -1.118 30.685 31.823 -0.034 0.000 0.662 367 V HN 0.579 nan 8.190 nan 0.000 0.455 368 L N 0.029 121.383 121.223 0.217 0.000 2.478 368 L HA 0.092 -1.798 4.340 -10.384 0.000 0.223 368 L C 1.908 178.799 176.870 0.035 0.000 1.140 368 L CA 1.994 56.962 54.840 0.213 0.000 0.842 368 L CB -1.406 40.668 42.059 0.025 0.000 0.953 368 L HN 0.423 nan 8.230 nan 0.000 0.452 369 T N -5.437 109.078 114.554 -0.065 0.000 2.989 369 T HA 0.433 -1.448 4.350 -10.384 0.000 0.250 369 T C 1.479 176.071 174.700 -0.180 0.000 0.981 369 T CA 0.436 62.483 62.100 -0.089 0.000 0.980 369 T CB -0.101 68.742 68.868 -0.041 0.000 1.133 369 T HN 0.635 nan 8.240 nan 0.000 0.489 370 G N 1.928 110.462 108.800 -0.443 0.000 2.198 370 G HA2 -0.173 -2.443 3.960 -10.384 0.000 0.257 370 G HA3 -0.173 -2.443 3.960 -10.384 0.000 0.257 370 G C -0.383 174.428 174.900 -0.149 0.000 1.042 370 G CA 0.163 44.906 45.100 -0.595 0.000 0.791 370 G HN 0.746 nan 8.290 nan 0.000 0.502 371 D N -0.080 120.367 120.400 0.078 0.000 2.454 371 D HA 0.442 -1.148 4.640 -10.384 0.000 0.225 371 D C 1.373 177.864 176.300 0.318 0.000 1.081 371 D CA -0.576 53.545 54.000 0.201 0.000 0.864 371 D CB 0.597 41.464 40.800 0.111 0.000 1.040 371 D HN 0.331 nan 8.370 nan 0.000 0.517 372 K N 2.166 122.714 120.400 0.247 0.000 2.021 372 K HA -0.119 -2.030 4.320 -10.384 0.000 0.205 372 K C 1.588 178.225 176.600 0.062 0.000 1.047 372 K CA 0.640 56.999 56.287 0.120 0.000 0.943 372 K CB 0.159 32.705 32.500 0.078 0.000 0.725 372 K HN 0.194 nan 8.250 nan 0.000 0.439 373 Q N 0.834 120.674 119.800 0.067 0.000 2.135 373 Q HA -0.101 -1.992 4.340 -10.384 0.000 0.204 373 Q C 1.970 178.000 176.000 0.051 0.000 0.981 373 Q CA 2.022 57.855 55.803 0.050 0.000 0.856 373 Q CB -0.749 28.016 28.738 0.045 0.000 0.902 373 Q HN 0.392 nan 8.270 nan 0.000 0.425 374 G N 0.477 109.316 108.800 0.064 0.000 2.440 374 G HA2 -0.313 -2.583 3.960 -10.384 0.000 0.218 374 G HA3 -0.313 -2.583 3.960 -10.384 0.000 0.218 374 G C 1.473 176.406 174.900 0.054 0.000 1.154 374 G CA 1.086 46.221 45.100 0.058 0.000 0.767 374 G HN 0.492 nan 8.290 nan 0.000 0.552 375 M N 0.237 119.878 119.600 0.067 0.000 2.123 375 M HA 0.005 -1.746 4.480 -10.384 0.000 0.263 375 M C 2.504 178.819 176.300 0.025 0.000 1.069 375 M CA 1.228 56.548 55.300 0.033 0.000 1.133 375 M CB -0.118 32.474 32.600 -0.014 0.000 1.356 375 M HN 0.051 nan 8.290 nan 0.000 0.415 376 V N 2.203 122.136 119.914 0.032 0.000 2.252 376 V HA -0.340 -2.450 4.120 -10.384 0.000 0.249 376 V C 2.141 178.266 176.094 0.052 0.000 1.056 376 V CA 2.250 64.585 62.300 0.058 0.000 1.022 376 V CB -1.338 30.518 31.823 0.056 0.000 0.641 376 V HN 0.563 nan 8.190 nan 0.000 0.445 377 N N 0.372 119.095 118.700 0.039 0.000 2.061 377 N HA -0.193 -1.683 4.740 -10.384 0.000 0.193 377 N C 1.573 177.099 175.510 0.026 0.000 1.030 377 N CA 1.882 54.950 53.050 0.030 0.000 0.856 377 N CB -0.636 37.866 38.487 0.026 0.000 1.023 377 N HN 0.487 nan 8.380 nan 0.000 0.424 378 D N 0.780 121.192 120.400 0.019 0.000 2.144 378 D HA -0.057 -1.648 4.640 -10.384 0.000 0.199 378 D C 2.229 178.529 176.300 0.000 0.000 0.984 378 D CA 0.334 54.334 54.000 -0.000 0.000 0.834 378 D CB -0.336 40.452 40.800 -0.020 0.000 0.955 378 D HN 0.220 nan 8.370 nan 0.000 0.465 379 L N 0.438 121.677 121.223 0.027 0.000 2.012 379 L HA -0.229 -2.119 4.340 -10.384 0.000 0.210 379 L C 1.969 178.888 176.870 0.081 0.000 1.073 379 L CA 1.352 56.234 54.840 0.070 0.000 0.748 379 L CB -0.411 41.760 42.059 0.188 0.000 0.891 379 L HN 0.033 nan 8.230 nan 0.000 0.431 380 N N -0.694 118.050 118.700 0.074 0.000 2.270 380 N HA -0.104 -1.595 4.740 -10.384 0.000 0.181 380 N C 1.845 177.366 175.510 0.018 0.000 1.016 380 N CA 0.916 54.000 53.050 0.057 0.000 0.870 380 N CB -0.118 38.386 38.487 0.028 0.000 0.979 380 N HN 0.308 nan 8.380 nan 0.000 0.431 381 A N 0.274 123.103 122.820 0.014 0.000 1.972 381 A HA -0.148 -2.059 4.320 -10.384 0.000 0.219 381 A C 1.880 179.469 177.584 0.009 0.000 1.169 381 A CA 0.978 53.020 52.037 0.008 0.000 0.635 381 A CB -0.673 18.335 19.000 0.013 0.000 0.810 381 A HN 0.422 nan 8.150 nan 0.000 0.446 382 F N -0.678 119.138 119.950 -0.222 0.000 2.149 382 F HA 0.063 -1.640 4.527 -10.383 0.000 0.294 382 F C 1.558 177.136 175.800 -0.370 0.000 1.095 382 F CA 0.909 58.693 58.000 -0.361 0.000 1.276 382 F CB -0.341 38.323 39.000 -0.560 0.000 1.023 382 F HN 0.163 nan 8.300 nan 0.000 0.480 383 F N 0.711 120.399 119.950 -0.436 0.000 2.615 383 F HA 0.027 -1.678 4.527 -10.386 0.000 0.297 383 F C 1.970 177.561 175.800 -0.349 0.000 1.124 383 F CA 0.424 58.080 58.000 -0.573 0.000 1.451 383 F CB -1.215 37.494 39.000 -0.485 0.000 1.103 383 F HN -0.002 nan 8.300 nan 0.000 0.569 384 N N 0.667 119.330 118.700 -0.062 0.000 2.188 384 N HA -0.077 -1.568 4.740 -10.384 0.000 0.184 384 N C -0.842 174.628 175.510 -0.067 0.000 1.018 384 N CA 1.015 54.032 53.050 -0.056 0.000 0.858 384 N CB -1.637 36.829 38.487 -0.035 0.000 0.989 384 N HN 0.133 nan 8.380 nan 0.000 0.426 385 P HA -0.068 nan 4.420 nan 0.000 0.221 385 P C 1.172 178.428 177.300 -0.073 0.000 1.145 385 P CA 1.206 64.265 63.100 -0.069 0.000 0.795 385 P CB 0.034 31.689 31.700 -0.075 0.000 0.775 386 M N -1.570 117.966 119.600 -0.107 0.000 2.466 386 M HA 0.032 -1.718 4.480 -10.384 0.000 0.265 386 M C 1.296 177.559 176.300 -0.062 0.000 1.122 386 M CA 1.123 56.367 55.300 -0.093 0.000 1.157 386 M CB -0.293 32.216 32.600 -0.152 0.000 1.352 386 M HN -0.200 nan 8.290 nan 0.000 0.464 387 K N 1.568 121.925 120.400 -0.072 0.000 2.630 387 K HA 0.115 -1.795 4.320 -10.384 0.000 0.204 387 K C 0.285 176.872 176.600 -0.021 0.000 1.024 387 K CA 0.237 56.494 56.287 -0.049 0.000 1.157 387 K CB -0.214 32.244 32.500 -0.071 0.000 0.899 387 K HN 0.407 nan 8.250 nan 0.000 0.501 388 M N 0.000 119.591 119.600 -0.015 0.000 2.572 388 M HA 0.000 -1.751 4.480 -10.384 0.000 0.227 388 M CA 0.000 55.297 55.300 -0.005 0.000 0.988 388 M CB 0.000 32.594 32.600 -0.010 0.000 1.302 388 M HN 0.000 nan 8.290 nan 0.000 0.411