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 1iic_1_B DATA FIRST_RESID 34 DATA SEQUENCE AMKDHKFWRT QPVKDFDEKV VEEGPIDKPK TPEDISDKPL PLLSSFEWCS DATA SEQUENCE IDVDNKKQLE DVFVLLNENY VEDRDAGFRF NYTKEFFNWA LKSPGWKKDW DATA SEQUENCE HIGVRVKETQ KLVAFISAIP VTLGVRGKQV PSVEINFLCV HKQLRSKRLT DATA SEQUENCE PVLIKEITRR VNKCDIWHAL YTAGIVLPAP VSTCRYTHRP LNWKKLYEVD DATA SEQUENCE FTGLPDGHTE EDMIAENALP AKTKTAGLRK LKKEDIDQVF ELFKRYQSRF DATA SEQUENCE ELIQIFTKEE FEHNFIGEES LPLDKQVIFS YVVEQPDGKI TDFFSFYSLP DATA SEQUENCE FTILNNTKYK DLGIGYLYYY ATDADFQFKD RFDPKATKAL KTRLCELIYD DATA SEQUENCE ACILAKNANM DVFNALTSQD NTLFLDDLKF GPGDGFLNFY LFNYRAKPIT DATA SEQUENCE GGLNPDNSND IKRRSNVGVV ML 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 34 A HA 0.000 nan 4.320 nan 0.000 0.244 34 A C 0.000 177.651 177.584 0.112 0.000 1.274 34 A CA 0.000 52.001 52.037 -0.060 0.000 0.836 34 A CB 0.000 18.961 19.000 -0.065 0.000 0.831 35 M N 1.864 121.578 119.600 0.191 0.000 2.060 35 M HA 0.380 4.860 4.480 0.000 0.000 0.273 35 M C 1.211 177.790 176.300 0.465 0.000 1.139 35 M CA 1.398 56.917 55.300 0.365 0.000 1.091 35 M CB 0.876 33.543 32.600 0.111 0.000 1.860 35 M HN 0.964 nan 8.290 nan 0.000 0.638 36 K N -0.536 120.042 120.400 0.297 0.000 2.614 36 K HA 0.261 4.581 4.320 0.000 0.000 0.190 36 K C -0.164 176.531 176.600 0.158 0.000 1.255 36 K CA 0.192 56.620 56.287 0.235 0.000 1.099 36 K CB -0.476 32.115 32.500 0.152 0.000 1.023 36 K HN 0.349 nan 8.250 nan 0.000 0.576 37 D N 0.875 121.324 120.400 0.083 0.000 2.336 37 D HA 0.055 4.695 4.640 0.000 0.000 0.228 37 D C -0.548 175.686 176.300 -0.111 0.000 1.120 37 D CA -0.055 53.923 54.000 -0.036 0.000 0.839 37 D CB 0.103 40.842 40.800 -0.102 0.000 0.932 37 D HN 0.557 nan 8.370 nan 0.000 0.509 38 H N 1.548 120.721 119.070 0.171 0.000 2.690 38 H HA 0.141 4.697 4.556 0.000 0.000 0.280 38 H C 1.175 176.609 175.328 0.177 0.000 1.138 38 H CA -0.425 55.754 56.048 0.219 0.000 1.241 38 H CB 1.253 31.200 29.762 0.308 0.000 1.394 38 H HN -0.200 nan 8.280 nan 0.000 0.489 39 K N 1.798 122.334 120.400 0.226 0.000 2.103 39 K HA -0.148 4.172 4.320 0.000 0.000 0.207 39 K C 1.615 178.330 176.600 0.191 0.000 1.048 39 K CA 0.933 57.322 56.287 0.171 0.000 0.930 39 K CB -0.188 32.389 32.500 0.129 0.000 0.716 39 K HN 0.369 nan 8.250 nan 0.000 0.444 40 F N -0.543 119.439 119.950 0.053 0.000 2.148 40 F HA -0.011 4.517 4.527 0.000 0.000 0.285 40 F C 2.023 177.768 175.800 -0.091 0.000 1.092 40 F CA 0.596 58.540 58.000 -0.094 0.000 1.218 40 F CB -0.832 38.010 39.000 -0.263 0.000 1.059 40 F HN -0.043 nan 8.300 nan 0.000 0.490 41 W N 2.375 123.510 121.300 -0.276 0.000 2.331 41 W HA -0.194 4.466 4.660 0.000 0.000 0.291 41 W C 2.672 179.035 176.519 -0.259 0.000 1.214 41 W CA 1.656 58.749 57.345 -0.420 0.000 1.228 41 W CB -0.409 28.906 29.460 -0.242 0.000 1.135 41 W HN 0.103 nan 8.180 nan 0.000 0.537 42 R N 0.460 121.030 120.500 0.117 0.000 2.193 42 R HA -0.137 4.203 4.340 0.000 0.000 0.229 42 R C 1.600 177.899 176.300 -0.003 0.000 1.110 42 R CA 1.844 57.996 56.100 0.088 0.000 0.988 42 R CB -1.454 28.922 30.300 0.126 0.000 0.871 42 R HN 0.247 nan 8.270 nan 0.000 0.458 43 T N -2.516 111.983 114.554 -0.091 0.000 3.081 43 T HA 0.094 4.444 4.350 0.000 0.000 0.250 43 T C 0.621 175.239 174.700 -0.136 0.000 1.100 43 T CA -0.280 61.760 62.100 -0.100 0.000 1.038 43 T CB 0.221 69.035 68.868 -0.089 0.000 0.962 43 T HN 0.085 nan 8.240 nan 0.000 0.516 44 Q N 2.351 122.039 119.800 -0.187 0.000 2.221 44 Q HA 0.349 4.689 4.340 0.000 0.000 0.242 44 Q C -2.558 173.381 176.000 -0.103 0.000 0.940 44 Q CA -2.587 53.140 55.803 -0.127 0.000 0.896 44 Q CB 0.983 29.670 28.738 -0.085 0.000 1.226 44 Q HN 0.199 nan 8.270 nan 0.000 0.463 45 P HA 0.093 nan 4.420 nan 0.000 0.247 45 P C -0.706 176.393 177.300 -0.334 0.000 1.756 45 P CA -0.007 62.926 63.100 -0.277 0.000 1.117 45 P CB -0.050 31.456 31.700 -0.323 0.000 1.869 46 V N -0.195 119.620 119.914 -0.164 0.000 3.078 46 V HA 0.545 4.665 4.120 0.000 0.000 0.311 46 V C 0.047 176.074 176.094 -0.112 0.000 1.138 46 V CA -1.706 60.523 62.300 -0.119 0.000 1.007 46 V CB 2.213 33.989 31.823 -0.078 0.000 1.045 46 V HN 0.176 nan 8.190 nan 0.000 0.432 47 K N 1.422 121.763 120.400 -0.099 0.000 2.414 47 K HA 0.150 4.470 4.320 0.000 0.000 0.272 47 K C -0.270 176.224 176.600 -0.176 0.000 0.993 47 K CA -0.064 56.161 56.287 -0.103 0.000 0.964 47 K CB 0.605 33.064 32.500 -0.068 0.000 0.925 47 K HN 0.975 nan 8.250 nan 0.000 0.487 48 D N 2.245 122.566 120.400 -0.132 0.000 2.340 48 D HA 0.156 4.796 4.640 0.000 0.000 0.251 48 D C -0.707 175.515 176.300 -0.129 0.000 1.080 48 D CA -0.509 53.404 54.000 -0.145 0.000 0.971 48 D CB 0.476 41.263 40.800 -0.023 0.000 1.137 48 D HN 0.328 nan 8.370 nan 0.000 0.475 49 F N 1.331 121.293 119.950 0.020 0.000 2.572 49 F HA 0.062 4.589 4.527 0.000 0.000 0.370 49 F C 1.536 177.345 175.800 0.015 0.000 1.103 49 F CA 0.281 58.295 58.000 0.022 0.000 1.286 49 F CB 0.338 39.359 39.000 0.035 0.000 1.105 49 F HN 0.351 nan 8.300 nan 0.000 0.583 50 D N 0.301 120.822 120.400 0.202 0.000 3.059 50 D HA -0.255 4.385 4.640 0.000 0.000 0.220 50 D C 0.233 176.573 176.300 0.066 0.000 1.169 50 D CA 0.814 54.880 54.000 0.110 0.000 0.902 50 D CB -1.130 39.731 40.800 0.101 0.000 1.116 50 D HN 0.739 nan 8.370 nan 0.000 0.417 51 E N 1.140 121.370 120.200 0.050 0.000 2.366 51 E HA 0.063 4.413 4.350 0.000 0.000 0.266 51 E C -0.221 176.386 176.600 0.011 0.000 1.015 51 E CA 0.110 56.523 56.400 0.021 0.000 0.906 51 E CB 0.544 30.241 29.700 -0.004 0.000 0.979 51 E HN 0.045 nan 8.360 nan 0.000 0.443 52 K N 3.881 124.285 120.400 0.007 0.000 2.250 52 K HA 0.186 4.506 4.320 0.000 0.000 0.285 52 K C -0.907 175.688 176.600 -0.007 0.000 1.097 52 K CA -0.503 55.784 56.287 0.001 0.000 0.913 52 K CB 1.214 33.715 32.500 0.002 0.000 1.179 52 K HN 0.287 nan 8.250 nan 0.000 0.462 53 V N 4.438 124.346 119.914 -0.010 0.000 2.455 53 V HA -0.012 4.108 4.120 0.000 0.000 0.273 53 V C 1.266 177.351 176.094 -0.016 0.000 1.045 53 V CA -0.199 62.090 62.300 -0.017 0.000 0.976 53 V CB 0.938 32.752 31.823 -0.016 0.000 0.993 53 V HN 0.653 nan 8.190 nan 0.000 0.475 54 V N 1.563 121.464 119.914 -0.021 0.000 3.085 54 V HA 0.368 4.488 4.120 0.000 0.000 0.245 54 V C 0.610 176.690 176.094 -0.022 0.000 1.114 54 V CA 0.371 62.660 62.300 -0.019 0.000 1.108 54 V CB 0.204 32.016 31.823 -0.018 0.000 0.798 54 V HN 0.696 nan 8.190 nan 0.000 0.471 55 E N 1.093 121.272 120.200 -0.034 0.000 2.216 55 E HA 0.366 4.716 4.350 0.000 0.000 0.260 55 E C -0.548 176.011 176.600 -0.069 0.000 0.880 55 E CA -0.338 56.036 56.400 -0.042 0.000 0.765 55 E CB 1.236 30.909 29.700 -0.045 0.000 1.174 55 E HN 0.576 nan 8.360 nan 0.000 0.417 56 E N 1.986 122.152 120.200 -0.058 0.000 2.373 56 E HA 0.621 4.971 4.350 0.000 0.000 0.263 56 E C 0.260 176.706 176.600 -0.256 0.000 1.073 56 E CA -0.175 56.162 56.400 -0.105 0.000 0.894 56 E CB 1.309 31.038 29.700 0.050 0.000 1.008 56 E HN 0.696 nan 8.360 nan 0.000 0.420 57 G N 1.616 110.003 108.800 -0.689 0.000 2.356 57 G HA2 0.070 4.030 3.960 0.000 0.000 0.288 57 G HA3 0.070 4.030 3.960 0.000 0.000 0.288 57 G C -3.085 171.295 174.900 -0.867 0.000 1.302 57 G CA -1.112 43.501 45.100 -0.812 0.000 0.887 57 G HN 0.280 nan 8.290 nan 0.000 0.521 58 P HA 0.428 nan 4.420 nan 0.000 0.270 58 P C 0.612 177.848 177.300 -0.106 0.000 1.223 58 P CA -0.227 62.861 63.100 -0.020 0.000 0.785 58 P CB 0.810 32.605 31.700 0.158 0.000 0.923 59 I N -0.727 119.802 120.570 -0.068 0.000 2.947 59 I HA 0.073 4.243 4.170 0.000 0.000 0.263 59 I C 0.404 176.469 176.117 -0.087 0.000 1.130 59 I CA 0.521 61.764 61.300 -0.096 0.000 1.448 59 I CB -0.129 37.807 38.000 -0.108 0.000 1.222 59 I HN 0.258 nan 8.210 nan 0.000 0.453 60 D N 2.328 122.676 120.400 -0.087 0.000 2.372 60 D HA 0.149 4.789 4.640 0.000 0.000 0.243 60 D C 0.079 176.317 176.300 -0.103 0.000 1.121 60 D CA 0.131 54.080 54.000 -0.086 0.000 0.898 60 D CB 0.793 41.550 40.800 -0.071 0.000 1.202 60 D HN -0.058 nan 8.370 nan 0.000 0.428 61 K N 1.747 122.085 120.400 -0.103 0.000 2.380 61 K HA 0.143 4.463 4.320 0.000 0.000 0.267 61 K C -2.109 174.379 176.600 -0.186 0.000 0.990 61 K CA -1.084 55.133 56.287 -0.117 0.000 0.946 61 K CB 0.051 32.495 32.500 -0.093 0.000 0.937 61 K HN 0.228 nan 8.250 nan 0.000 0.491 62 P HA -0.046 nan 4.420 nan 0.000 0.266 62 P C -0.989 176.091 177.300 -0.366 0.000 1.186 62 P CA 0.610 63.533 63.100 -0.295 0.000 0.767 62 P CB 0.519 32.102 31.700 -0.194 0.000 0.820 63 K N -0.079 119.947 120.400 -0.622 0.000 2.548 63 K HA 0.661 4.981 4.320 0.000 0.000 0.282 63 K C -0.696 175.588 176.600 -0.527 0.000 1.006 63 K CA -0.814 55.133 56.287 -0.566 0.000 0.892 63 K CB 2.049 34.167 32.500 -0.636 0.000 1.499 63 K HN 0.499 nan 8.250 nan 0.000 0.433 64 T N -3.086 111.409 114.554 -0.098 0.000 2.887 64 T HA 0.380 4.730 4.350 0.000 0.000 0.292 64 T C -2.440 172.492 174.700 0.387 0.000 1.087 64 T CA -2.044 60.167 62.100 0.185 0.000 1.009 64 T CB 1.879 70.802 68.868 0.092 0.000 1.203 64 T HN 0.119 nan 8.240 nan 0.000 0.518 65 P HA -0.066 nan 4.420 nan 0.000 0.216 65 P C 1.457 178.847 177.300 0.150 0.000 1.150 65 P CA 0.997 64.232 63.100 0.225 0.000 0.837 65 P CB 0.108 31.890 31.700 0.135 0.000 0.786 66 E N -0.330 119.942 120.200 0.120 0.000 2.085 66 E HA -0.200 4.150 4.350 0.000 0.000 0.194 66 E C 1.319 177.968 176.600 0.081 0.000 0.994 66 E CA 1.069 57.516 56.400 0.078 0.000 0.801 66 E CB -0.649 29.085 29.700 0.057 0.000 0.743 66 E HN 0.370 nan 8.360 nan 0.000 0.453 67 D N 0.259 120.721 120.400 0.103 0.000 2.384 67 D HA -0.082 4.558 4.640 0.000 0.000 0.222 67 D C 0.402 176.768 176.300 0.109 0.000 0.976 67 D CA 0.677 54.733 54.000 0.092 0.000 0.915 67 D CB 0.180 41.031 40.800 0.085 0.000 0.896 67 D HN 0.091 nan 8.370 nan 0.000 0.523 68 I N 0.505 121.147 120.570 0.121 0.000 2.377 68 I HA 0.075 4.246 4.170 0.000 0.000 0.293 68 I C 0.859 177.004 176.117 0.048 0.000 0.987 68 I CA -0.861 60.494 61.300 0.092 0.000 1.185 68 I CB 1.392 39.446 38.000 0.089 0.000 1.341 68 I HN -0.271 nan 8.210 nan 0.000 0.455 69 S N 3.958 119.678 115.700 0.033 0.000 2.569 69 S HA 0.037 4.507 4.470 0.000 0.000 0.274 69 S C 0.657 175.259 174.600 0.004 0.000 1.353 69 S CA 0.108 58.320 58.200 0.019 0.000 1.023 69 S CB 0.376 63.586 63.200 0.018 0.000 0.876 69 S HN 0.583 nan 8.310 nan 0.000 0.540 70 D N 1.155 121.557 120.400 0.003 0.000 2.398 70 D HA 0.182 4.822 4.640 0.000 0.000 0.210 70 D C -0.327 175.967 176.300 -0.010 0.000 1.094 70 D CA 0.025 54.021 54.000 -0.007 0.000 0.839 70 D CB 0.354 41.153 40.800 -0.001 0.000 0.963 70 D HN 0.224 nan 8.370 nan 0.000 0.506 71 K N 2.552 122.952 120.400 -0.001 0.000 2.235 71 K HA 0.288 4.608 4.320 0.000 0.000 0.266 71 K C -2.542 174.062 176.600 0.006 0.000 0.980 71 K CA -2.250 54.044 56.287 0.012 0.000 0.849 71 K CB 1.427 33.945 32.500 0.029 0.000 1.098 71 K HN -0.174 nan 8.250 nan 0.000 0.445 72 P HA -0.017 nan 4.420 nan 0.000 0.268 72 P C -0.182 177.210 177.300 0.153 0.000 1.204 72 P CA -0.078 62.993 63.100 -0.049 0.000 0.768 72 P CB 0.532 32.153 31.700 -0.133 0.000 0.842 73 L N 4.515 125.843 121.223 0.175 0.000 2.517 73 L HA 0.023 4.363 4.340 0.000 0.000 0.294 73 L C -1.338 175.758 176.870 0.378 0.000 1.264 73 L CA -1.122 53.878 54.840 0.267 0.000 0.839 73 L CB -0.718 41.490 42.059 0.248 0.000 1.098 73 L HN 0.329 nan 8.230 nan 0.000 0.525 74 P HA 0.266 nan 4.420 nan 0.000 0.275 74 P C -0.895 176.416 177.300 0.019 0.000 1.227 74 P CA -0.135 63.021 63.100 0.094 0.000 0.781 74 P CB 1.343 33.073 31.700 0.049 0.000 0.906 75 L N 1.635 122.805 121.223 -0.089 0.000 2.230 75 L HA 0.422 4.762 4.340 0.000 0.000 0.255 75 L C 0.359 177.139 176.870 -0.150 0.000 1.039 75 L CA -1.610 53.120 54.840 -0.183 0.000 0.846 75 L CB 1.291 43.111 42.059 -0.399 0.000 1.419 75 L HN 0.198 nan 8.230 nan 0.000 0.435 76 L N 0.447 121.556 121.223 -0.189 0.000 2.559 76 L HA -0.057 4.283 4.340 0.000 0.000 0.282 76 L C 1.467 178.178 176.870 -0.264 0.000 1.232 76 L CA 0.865 55.516 54.840 -0.316 0.000 0.885 76 L CB 1.173 42.804 42.059 -0.713 0.000 1.131 76 L HN 0.798 nan 8.230 nan 0.000 0.498 77 S N 0.946 116.517 115.700 -0.214 0.000 2.407 77 S HA -0.213 4.257 4.470 0.000 0.000 0.235 77 S C 1.473 175.995 174.600 -0.131 0.000 1.036 77 S CA 1.330 59.445 58.200 -0.142 0.000 1.013 77 S CB -0.790 62.340 63.200 -0.117 0.000 0.820 77 S HN 0.856 nan 8.310 nan 0.000 0.476 78 S N -0.051 115.519 115.700 -0.216 0.000 2.593 78 S HA 0.387 4.857 4.470 0.000 0.000 0.217 78 S C 0.210 174.869 174.600 0.099 0.000 0.966 78 S CA -0.734 57.396 58.200 -0.117 0.000 0.914 78 S CB -0.541 62.552 63.200 -0.178 0.000 0.776 78 S HN 0.557 nan 8.310 nan 0.000 0.523 79 F N 2.027 121.901 119.950 -0.127 0.000 2.541 79 F HA 0.616 5.143 4.527 0.000 0.000 0.331 79 F C 0.339 176.022 175.800 -0.195 0.000 1.057 79 F CA -1.315 56.585 58.000 -0.167 0.000 0.975 79 F CB 1.516 40.379 39.000 -0.230 0.000 1.246 79 F HN 0.207 nan 8.300 nan 0.000 0.484 80 E N 0.222 120.413 120.200 -0.015 0.000 2.372 80 E HA 0.248 4.598 4.350 0.000 0.000 0.279 80 E C -2.069 174.473 176.600 -0.096 0.000 0.946 80 E CA -0.985 55.366 56.400 -0.082 0.000 0.769 80 E CB 1.526 31.234 29.700 0.013 0.000 1.230 80 E HN 0.538 nan 8.360 nan 0.000 0.442 81 W N 1.284 122.601 121.300 0.029 0.000 2.093 81 W HA 0.431 5.091 4.660 0.000 0.000 0.352 81 W C 0.328 176.854 176.519 0.013 0.000 1.294 81 W CA -0.051 57.301 57.345 0.013 0.000 1.290 81 W CB 1.081 30.548 29.460 0.011 0.000 1.149 81 W HN 0.772 nan 8.180 nan 0.000 0.606 82 C N -0.585 118.918 119.300 0.339 0.000 3.284 82 C HA 0.742 5.202 4.460 0.000 0.000 0.338 82 C C -0.549 174.547 174.990 0.177 0.000 1.237 82 C CA -1.016 58.117 59.018 0.192 0.000 1.276 82 C CB 0.987 28.803 27.740 0.127 0.000 1.601 82 C HN 0.538 nan 8.230 nan 0.000 0.494 83 S N 1.371 117.152 115.700 0.134 0.000 2.638 83 S HA 0.807 5.277 4.470 0.000 0.000 0.298 83 S C -0.597 174.097 174.600 0.158 0.000 1.111 83 S CA -0.521 57.766 58.200 0.145 0.000 1.027 83 S CB 1.105 64.369 63.200 0.106 0.000 1.064 83 S HN 0.698 nan 8.310 nan 0.000 0.525 84 I N 2.471 123.174 120.570 0.221 0.000 2.362 84 I HA 0.292 4.462 4.170 0.000 0.000 0.289 84 I C -0.385 175.841 176.117 0.182 0.000 0.994 84 I CA -0.627 60.768 61.300 0.159 0.000 1.158 84 I CB 1.403 39.486 38.000 0.139 0.000 1.315 84 I HN 0.577 nan 8.210 nan 0.000 0.451 85 D N 5.973 126.444 120.400 0.119 0.000 2.428 85 D HA 0.227 4.867 4.640 0.000 0.000 0.221 85 D C 1.108 177.447 176.300 0.065 0.000 1.123 85 D CA -0.315 53.788 54.000 0.171 0.000 0.869 85 D CB 1.294 42.174 40.800 0.134 0.000 1.032 85 D HN 0.270 nan 8.370 nan 0.000 0.506 86 V N 3.422 123.324 119.914 -0.019 0.000 2.453 86 V HA -0.224 3.896 4.120 0.000 0.000 0.252 86 V C 1.510 177.561 176.094 -0.071 0.000 1.068 86 V CA 1.619 63.802 62.300 -0.195 0.000 1.070 86 V CB -0.316 31.191 31.823 -0.528 0.000 0.664 86 V HN 0.586 nan 8.190 nan 0.000 0.461 87 D N -0.143 120.281 120.400 0.040 0.000 2.348 87 D HA -0.045 4.595 4.640 0.000 0.000 0.216 87 D C 0.974 177.307 176.300 0.056 0.000 0.970 87 D CA 0.488 54.533 54.000 0.075 0.000 0.889 87 D CB -0.383 40.510 40.800 0.155 0.000 0.912 87 D HN 0.548 nan 8.370 nan 0.000 0.524 88 N N 1.226 119.953 118.700 0.044 0.000 2.420 88 N HA -0.011 4.729 4.740 0.000 0.000 0.249 88 N C 1.130 176.642 175.510 0.004 0.000 1.033 88 N CA -0.307 52.758 53.050 0.026 0.000 0.944 88 N CB 0.881 39.383 38.487 0.025 0.000 1.113 88 N HN -0.210 nan 8.380 nan 0.000 0.502 89 K N 3.515 123.924 120.400 0.014 0.000 2.113 89 K HA -0.249 4.071 4.320 0.000 0.000 0.208 89 K C 1.583 178.171 176.600 -0.020 0.000 1.047 89 K CA 1.343 57.642 56.287 0.019 0.000 0.928 89 K CB 0.092 32.613 32.500 0.035 0.000 0.716 89 K HN 0.545 nan 8.250 nan 0.000 0.446 90 K N 0.731 121.112 120.400 -0.032 0.000 1.973 90 K HA -0.213 4.107 4.320 0.000 0.000 0.212 90 K C 2.162 178.692 176.600 -0.117 0.000 1.047 90 K CA 1.848 58.097 56.287 -0.063 0.000 0.937 90 K CB -0.093 32.383 32.500 -0.040 0.000 0.721 90 K HN 0.206 nan 8.250 nan 0.000 0.440 91 Q N 0.446 120.190 119.800 -0.095 0.000 2.096 91 Q HA -0.190 4.150 4.340 0.000 0.000 0.204 91 Q C 2.158 178.027 176.000 -0.218 0.000 0.982 91 Q CA 1.587 57.315 55.803 -0.124 0.000 0.850 91 Q CB -0.185 28.516 28.738 -0.062 0.000 0.901 91 Q HN 0.281 nan 8.270 nan 0.000 0.422 92 L N 1.044 122.150 121.223 -0.196 0.000 2.083 92 L HA -0.191 4.150 4.340 0.000 0.000 0.209 92 L C 2.148 178.756 176.870 -0.437 0.000 1.083 92 L CA 1.950 56.641 54.840 -0.248 0.000 0.752 92 L CB -0.446 41.567 42.059 -0.078 0.000 0.899 92 L HN 0.217 nan 8.230 nan 0.000 0.433 93 E N -0.816 119.068 120.200 -0.527 0.000 2.077 93 E HA -0.252 4.098 4.350 0.000 0.000 0.193 93 E C 1.694 177.656 176.600 -1.065 0.000 0.989 93 E CA 1.472 57.136 56.400 -1.226 0.000 0.800 93 E CB -0.086 29.277 29.700 -0.561 0.000 0.746 93 E HN 0.535 nan 8.360 nan 0.000 0.452 94 D N 0.117 120.191 120.400 -0.544 0.000 2.149 94 D HA -0.158 4.482 4.640 0.000 0.000 0.198 94 D C 2.060 178.116 176.300 -0.408 0.000 0.990 94 D CA 1.118 54.894 54.000 -0.375 0.000 0.839 94 D CB -0.152 40.506 40.800 -0.236 0.000 0.948 94 D HN 0.142 nan 8.370 nan 0.000 0.460 95 V N 1.492 121.088 119.914 -0.530 0.000 2.295 95 V HA -0.242 3.878 4.120 0.000 0.000 0.246 95 V C 2.275 178.132 176.094 -0.395 0.000 1.049 95 V CA 1.789 63.699 62.300 -0.649 0.000 1.024 95 V CB -0.752 30.415 31.823 -1.093 0.000 0.648 95 V HN 0.201 nan 8.190 nan 0.000 0.447 96 F N -0.575 119.286 119.950 -0.148 0.000 2.558 96 F HA 0.097 4.624 4.527 0.000 0.000 0.298 96 F C 1.924 177.783 175.800 0.097 0.000 1.119 96 F CA 0.450 58.525 58.000 0.126 0.000 1.451 96 F CB -1.533 37.664 39.000 0.329 0.000 1.091 96 F HN -0.038 nan 8.300 nan 0.000 0.563 97 V N 0.967 120.902 119.914 0.036 0.000 2.323 97 V HA -0.209 3.911 4.120 0.000 0.000 0.244 97 V C 2.512 178.661 176.094 0.093 0.000 1.041 97 V CA 1.596 63.958 62.300 0.105 0.000 1.025 97 V CB -0.657 31.137 31.823 -0.049 0.000 0.656 97 V HN 0.472 nan 8.190 nan 0.000 0.451 98 L N -0.179 121.050 121.223 0.010 0.000 1.989 98 L HA -0.174 4.166 4.340 0.000 0.000 0.211 98 L C 2.268 179.196 176.870 0.098 0.000 1.071 98 L CA 2.051 56.911 54.840 0.033 0.000 0.749 98 L CB -0.572 41.481 42.059 -0.011 0.000 0.890 98 L HN 0.155 nan 8.230 nan 0.000 0.431 99 L N -0.279 121.015 121.223 0.118 0.000 2.046 99 L HA -0.211 4.129 4.340 0.000 0.000 0.208 99 L C 2.390 179.475 176.870 0.359 0.000 1.077 99 L CA 1.586 56.563 54.840 0.228 0.000 0.747 99 L CB -1.318 40.737 42.059 -0.008 0.000 0.896 99 L HN 0.441 nan 8.230 nan 0.000 0.432 100 N N 0.285 119.201 118.700 0.360 0.000 2.120 100 N HA -0.223 4.517 4.740 0.000 0.000 0.188 100 N C 1.785 177.451 175.510 0.260 0.000 1.024 100 N CA 1.319 54.589 53.050 0.367 0.000 0.852 100 N CB -0.142 38.540 38.487 0.324 0.000 1.003 100 N HN 0.464 nan 8.380 nan 0.000 0.424 101 E N 0.369 120.674 120.200 0.175 0.000 2.152 101 E HA -0.032 4.319 4.350 0.000 0.000 0.192 101 E C 0.394 177.020 176.600 0.045 0.000 0.983 101 E CA 0.888 57.340 56.400 0.086 0.000 0.818 101 E CB 0.190 29.911 29.700 0.036 0.000 0.758 101 E HN 0.299 nan 8.360 nan 0.000 0.467 102 N N -0.814 117.928 118.700 0.069 0.000 2.170 102 N HA -0.025 4.715 4.740 0.000 0.000 0.222 102 N C 0.311 175.900 175.510 0.131 0.000 1.218 102 N CA -0.093 52.973 53.050 0.027 0.000 0.889 102 N CB 0.206 38.627 38.487 -0.110 0.000 1.083 102 N HN 0.156 nan 8.380 nan 0.000 0.520 103 Y N 1.683 122.062 120.300 0.132 0.000 2.497 103 Y HA 0.033 4.583 4.550 0.000 0.000 0.292 103 Y C 0.630 176.658 175.900 0.213 0.000 1.137 103 Y CA 0.579 58.771 58.100 0.153 0.000 1.285 103 Y CB 0.408 38.947 38.460 0.132 0.000 0.991 103 Y HN -0.250 nan 8.280 nan 0.000 0.556 104 V N 1.257 121.332 119.914 0.267 0.000 2.383 104 V HA 0.067 4.187 4.120 0.000 0.000 0.275 104 V C 0.190 176.305 176.094 0.035 0.000 1.036 104 V CA -0.794 61.610 62.300 0.174 0.000 0.889 104 V CB 1.346 33.176 31.823 0.011 0.000 0.985 104 V HN 0.044 nan 8.190 nan 0.000 0.459 105 E N 2.960 123.179 120.200 0.032 0.000 3.259 105 E HA -0.021 4.329 4.350 0.000 0.000 0.307 105 E C 0.786 177.377 176.600 -0.015 0.000 1.375 105 E CA 0.308 56.712 56.400 0.007 0.000 1.472 105 E CB -0.987 28.731 29.700 0.030 0.000 1.174 105 E HN 0.790 nan 8.360 nan 0.000 0.473 106 D N -0.093 120.283 120.400 -0.041 0.000 2.845 106 D HA -0.322 4.318 4.640 0.000 0.000 0.229 106 D C 1.136 177.385 176.300 -0.085 0.000 1.170 106 D CA 0.866 54.827 54.000 -0.065 0.000 0.717 106 D CB -0.251 40.527 40.800 -0.036 0.000 1.073 106 D HN 0.321 nan 8.370 nan 0.000 0.424 107 R N 0.598 121.036 120.500 -0.103 0.000 2.276 107 R HA -0.172 4.168 4.340 0.000 0.000 0.243 107 R C 0.002 176.212 176.300 -0.149 0.000 1.161 107 R CA 1.314 57.354 56.100 -0.099 0.000 1.007 107 R CB -0.137 30.109 30.300 -0.090 0.000 0.867 107 R HN 0.390 nan 8.270 nan 0.000 0.472 108 D N -0.564 119.715 120.400 -0.201 0.000 2.904 108 D HA -0.183 4.457 4.640 0.000 0.000 0.231 108 D C -1.001 175.173 176.300 -0.209 0.000 1.185 108 D CA 1.109 54.995 54.000 -0.190 0.000 0.783 108 D CB -0.692 40.045 40.800 -0.105 0.000 0.961 108 D HN 0.472 nan 8.370 nan 0.000 0.409 109 A N -0.086 122.518 122.820 -0.359 0.000 2.414 109 A HA 0.804 5.124 4.320 0.000 0.000 0.278 109 A C 1.125 178.565 177.584 -0.240 0.000 1.228 109 A CA -0.020 51.858 52.037 -0.265 0.000 0.857 109 A CB 1.180 20.035 19.000 -0.242 0.000 1.389 109 A HN 0.281 nan 8.150 nan 0.000 0.452 110 G N 0.012 108.801 108.800 -0.019 0.000 3.581 110 G HA2 0.489 4.449 3.960 0.000 0.000 0.255 110 G HA3 0.489 4.449 3.960 0.000 0.000 0.255 110 G C -0.406 174.602 174.900 0.179 0.000 1.121 110 G CA 0.340 45.471 45.100 0.051 0.000 1.739 110 G HN 1.170 nan 8.290 nan 0.000 0.646 111 F N -1.031 118.890 119.950 -0.048 0.000 2.678 111 F HA 0.806 5.333 4.527 0.000 0.000 0.308 111 F C -0.914 174.739 175.800 -0.245 0.000 1.118 111 F CA -1.993 55.927 58.000 -0.133 0.000 0.959 111 F CB 1.383 40.330 39.000 -0.089 0.000 1.305 111 F HN 0.226 nan 8.300 nan 0.000 0.443 112 R N 1.860 122.331 120.500 -0.049 0.000 2.707 112 R HA 0.628 4.968 4.340 0.000 0.000 0.272 112 R C -1.975 174.364 176.300 0.066 0.000 1.011 112 R CA -0.760 55.334 56.100 -0.010 0.000 0.893 112 R CB 1.473 31.806 30.300 0.055 0.000 1.233 112 R HN 0.599 nan 8.270 nan 0.000 0.464 113 F N 1.112 121.160 119.950 0.162 0.000 2.539 113 F HA 0.135 4.662 4.527 0.000 0.000 0.340 113 F C 1.153 177.010 175.800 0.095 0.000 1.185 113 F CA 0.513 58.649 58.000 0.227 0.000 1.333 113 F CB 0.608 39.663 39.000 0.092 0.000 1.152 113 F HN 0.656 nan 8.300 nan 0.000 0.602 114 N N 1.544 120.310 118.700 0.110 0.000 2.765 114 N HA 0.164 4.904 4.740 0.000 0.000 0.277 114 N C -1.469 173.948 175.510 -0.154 0.000 1.750 114 N CA -0.349 52.709 53.050 0.014 0.000 0.827 114 N CB 0.102 38.589 38.487 -0.001 0.000 1.200 114 N HN 0.428 nan 8.380 nan 0.000 0.494 115 Y N 0.881 121.128 120.300 -0.089 0.000 2.511 115 Y HA 0.060 4.610 4.550 0.000 0.000 0.332 115 Y C 1.503 177.163 175.900 -0.399 0.000 1.177 115 Y CA 0.258 58.154 58.100 -0.340 0.000 1.422 115 Y CB 0.875 39.133 38.460 -0.336 0.000 1.271 115 Y HN 0.204 nan 8.280 nan 0.000 0.550 116 T N -1.291 113.091 114.554 -0.286 0.000 2.926 116 T HA 0.309 4.659 4.350 0.000 0.000 0.289 116 T C 0.762 175.278 174.700 -0.308 0.000 1.054 116 T CA -1.037 60.765 62.100 -0.497 0.000 1.015 116 T CB 1.721 70.435 68.868 -0.257 0.000 1.167 116 T HN 0.680 nan 8.240 nan 0.000 0.526 117 K N 0.511 120.726 120.400 -0.308 0.000 2.063 117 K HA -0.180 4.140 4.320 0.000 0.000 0.208 117 K C 1.525 178.171 176.600 0.077 0.000 1.048 117 K CA 1.707 58.042 56.287 0.081 0.000 0.928 117 K CB -0.399 32.184 32.500 0.137 0.000 0.713 117 K HN 0.563 nan 8.250 nan 0.000 0.442 118 E N 0.751 120.960 120.200 0.015 0.000 2.085 118 E HA -0.149 4.201 4.350 0.000 0.000 0.194 118 E C 1.707 178.336 176.600 0.049 0.000 0.994 118 E CA 1.362 57.775 56.400 0.022 0.000 0.801 118 E CB -0.396 29.298 29.700 -0.009 0.000 0.743 118 E HN 0.389 nan 8.360 nan 0.000 0.453 119 F N -0.192 119.712 119.950 -0.077 0.000 2.102 119 F HA -0.167 4.360 4.527 0.000 0.000 0.298 119 F C 1.757 177.543 175.800 -0.025 0.000 1.105 119 F CA 1.503 59.462 58.000 -0.068 0.000 1.239 119 F CB -0.236 38.626 39.000 -0.230 0.000 0.991 119 F HN 0.005 nan 8.300 nan 0.000 0.474 120 F N -0.073 119.929 119.950 0.087 0.000 2.325 120 F HA -0.125 4.402 4.527 0.000 0.000 0.299 120 F C 2.158 177.841 175.800 -0.195 0.000 1.090 120 F CA 0.803 58.724 58.000 -0.132 0.000 1.392 120 F CB -0.568 38.357 39.000 -0.126 0.000 1.053 120 F HN -0.018 nan 8.300 nan 0.000 0.521 121 N N -0.440 118.304 118.700 0.073 0.000 2.149 121 N HA -0.238 4.502 4.740 0.000 0.000 0.188 121 N C 1.437 176.962 175.510 0.026 0.000 1.019 121 N CA 1.498 54.550 53.050 0.003 0.000 0.857 121 N CB -0.331 38.179 38.487 0.038 0.000 0.997 121 N HN 0.399 nan 8.380 nan 0.000 0.426 122 W N 1.073 122.265 121.300 -0.180 0.000 2.452 122 W HA 0.160 4.820 4.660 0.000 0.000 0.313 122 W C 2.264 178.697 176.519 -0.143 0.000 1.176 122 W CA 1.737 58.959 57.345 -0.205 0.000 1.350 122 W CB -0.941 28.309 29.460 -0.351 0.000 1.148 122 W HN 0.027 nan 8.180 nan 0.000 0.498 123 A N 0.751 123.297 122.820 -0.456 0.000 1.883 123 A HA -0.174 4.146 4.320 0.000 0.000 0.217 123 A C 2.047 179.473 177.584 -0.264 0.000 1.186 123 A CA 2.096 53.758 52.037 -0.624 0.000 0.624 123 A CB -1.192 17.502 19.000 -0.509 0.000 0.822 123 A HN 0.408 nan 8.150 nan 0.000 0.444 124 L N -1.625 119.483 121.223 -0.191 0.000 2.591 124 L HA 0.076 4.417 4.340 0.000 0.000 0.228 124 L C 0.978 177.602 176.870 -0.409 0.000 1.133 124 L CA 0.520 55.227 54.840 -0.222 0.000 0.880 124 L CB -0.109 41.641 42.059 -0.514 0.000 1.033 124 L HN 0.259 nan 8.230 nan 0.000 0.450 125 K N 0.237 120.348 120.400 -0.482 0.000 2.593 125 K HA 0.152 4.472 4.320 0.000 0.000 0.208 125 K C 0.645 176.956 176.600 -0.481 0.000 1.051 125 K CA -0.223 55.564 56.287 -0.834 0.000 1.111 125 K CB 0.670 32.744 32.500 -0.710 0.000 0.849 125 K HN 0.171 nan 8.250 nan 0.000 0.479 126 S N 1.093 116.630 115.700 -0.271 0.000 2.572 126 S HA 0.128 4.598 4.470 0.000 0.000 0.267 126 S C -2.466 172.101 174.600 -0.056 0.000 1.361 126 S CA -1.137 56.903 58.200 -0.267 0.000 1.009 126 S CB -0.025 63.147 63.200 -0.047 0.000 0.888 126 S HN -0.059 nan 8.310 nan 0.000 0.553 127 P HA 0.236 nan 4.420 nan 0.000 0.260 127 P C 0.938 178.255 177.300 0.028 0.000 1.185 127 P CA 1.524 64.626 63.100 0.004 0.000 0.763 127 P CB -0.034 31.673 31.700 0.012 0.000 0.776 128 G N 2.462 111.248 108.800 -0.023 0.000 2.176 128 G HA2 -0.154 3.806 3.960 0.000 0.000 0.232 128 G HA3 -0.154 3.806 3.960 0.000 0.000 0.232 128 G C 0.087 174.915 174.900 -0.121 0.000 0.986 128 G CA -0.358 44.682 45.100 -0.100 0.000 0.643 128 G HN 0.612 nan 8.290 nan 0.000 0.522 129 W N 1.361 122.591 121.300 -0.116 0.000 2.089 129 W HA 0.614 5.274 4.660 0.000 0.000 0.355 129 W C 0.090 176.484 176.519 -0.208 0.000 1.305 129 W CA 0.669 57.952 57.345 -0.102 0.000 1.281 129 W CB 0.226 29.705 29.460 0.030 0.000 1.183 129 W HN 0.501 nan 8.180 nan 0.000 0.604 130 K N 0.969 121.282 120.400 -0.145 0.000 2.561 130 K HA 0.188 4.508 4.320 0.000 0.000 0.254 130 K C 0.405 176.958 176.600 -0.079 0.000 0.942 130 K CA -0.759 55.260 56.287 -0.446 0.000 0.818 130 K CB 2.129 34.191 32.500 -0.731 0.000 1.306 130 K HN 0.535 nan 8.250 nan 0.000 0.435 131 K N 0.832 121.274 120.400 0.070 0.000 2.160 131 K HA -0.212 4.109 4.320 0.000 0.000 0.206 131 K C 0.385 177.056 176.600 0.119 0.000 1.047 131 K CA 1.834 58.294 56.287 0.288 0.000 0.930 131 K CB -0.162 32.477 32.500 0.230 0.000 0.720 131 K HN 0.454 nan 8.250 nan 0.000 0.450 132 D N -0.316 120.059 120.400 -0.043 0.000 2.350 132 D HA -0.106 4.534 4.640 0.000 0.000 0.216 132 D C 0.576 176.972 176.300 0.160 0.000 0.968 132 D CA 0.685 54.678 54.000 -0.012 0.000 0.894 132 D CB -0.027 40.705 40.800 -0.114 0.000 0.909 132 D HN 0.430 nan 8.370 nan 0.000 0.520 133 W N -0.031 121.149 121.300 -0.199 0.000 3.127 133 W HA 0.124 4.784 4.660 0.000 0.000 0.344 133 W C 0.281 176.612 176.519 -0.314 0.000 1.151 133 W CA -0.268 56.909 57.345 -0.280 0.000 1.765 133 W CB -0.193 29.084 29.460 -0.304 0.000 1.085 133 W HN -0.011 nan 8.180 nan 0.000 0.596 134 H N 0.918 120.105 119.070 0.196 0.000 2.702 134 H HA 0.327 4.883 4.556 0.000 0.000 0.252 134 H C 0.102 175.482 175.328 0.086 0.000 1.493 134 H CA -0.277 55.843 56.048 0.119 0.000 1.273 134 H CB -0.175 29.745 29.762 0.265 0.000 1.537 134 H HN -0.158 nan 8.280 nan 0.000 0.547 135 I N 1.242 121.789 120.570 -0.039 0.000 2.440 135 I HA 0.418 4.588 4.170 0.000 0.000 0.294 135 I C 1.065 177.242 176.117 0.100 0.000 0.995 135 I CA -0.247 61.056 61.300 0.006 0.000 1.306 135 I CB 1.719 39.645 38.000 -0.124 0.000 1.407 135 I HN 0.438 nan 8.210 nan 0.000 0.501 136 G N 4.168 113.129 108.800 0.269 0.000 2.725 136 G HA2 0.668 4.628 3.960 0.000 0.000 0.288 136 G HA3 0.668 4.628 3.960 0.000 0.000 0.288 136 G C -1.742 173.303 174.900 0.241 0.000 1.399 136 G CA -0.411 44.865 45.100 0.294 0.000 0.859 136 G HN 0.326 nan 8.290 nan 0.000 0.479 137 V N 0.649 120.602 119.914 0.065 0.000 2.483 137 V HA 0.575 4.695 4.120 0.000 0.000 0.297 137 V C -0.165 175.792 176.094 -0.229 0.000 1.027 137 V CA -0.723 61.493 62.300 -0.140 0.000 0.855 137 V CB 1.501 33.126 31.823 -0.331 0.000 0.995 137 V HN 0.730 nan 8.190 nan 0.000 0.424 138 R N 2.693 123.076 120.500 -0.196 0.000 2.778 138 R HA 0.705 5.045 4.340 0.000 0.000 0.277 138 R C -1.127 175.061 176.300 -0.187 0.000 0.977 138 R CA -0.907 55.087 56.100 -0.177 0.000 0.950 138 R CB 2.502 32.763 30.300 -0.066 0.000 1.165 138 R HN 0.483 nan 8.270 nan 0.000 0.474 139 V N 3.959 123.789 119.914 -0.140 0.000 2.405 139 V HA -0.008 4.112 4.120 0.000 0.000 0.264 139 V C 1.283 177.403 176.094 0.045 0.000 1.048 139 V CA 0.122 62.442 62.300 0.033 0.000 0.966 139 V CB 0.742 32.594 31.823 0.049 0.000 1.015 139 V HN 0.753 nan 8.190 nan 0.000 0.477 140 K N 3.550 123.997 120.400 0.078 0.000 2.071 140 K HA -0.326 3.994 4.320 0.000 0.000 0.217 140 K C 2.326 178.941 176.600 0.024 0.000 1.054 140 K CA 2.455 58.767 56.287 0.041 0.000 0.937 140 K CB -0.155 32.368 32.500 0.038 0.000 0.719 140 K HN 0.882 nan 8.250 nan 0.000 0.454 141 E N 0.590 120.806 120.200 0.027 0.000 2.007 141 E HA -0.191 4.159 4.350 0.000 0.000 0.194 141 E C 1.959 178.563 176.600 0.007 0.000 0.999 141 E CA 2.124 58.532 56.400 0.014 0.000 0.811 141 E CB -1.447 28.261 29.700 0.012 0.000 0.762 141 E HN 0.650 nan 8.360 nan 0.000 0.450 142 T N -3.814 110.743 114.554 0.005 0.000 3.081 142 T HA 0.046 4.396 4.350 0.000 0.000 0.255 142 T C 1.118 175.810 174.700 -0.014 0.000 1.113 142 T CA 0.959 63.055 62.100 -0.006 0.000 1.082 142 T CB 0.321 69.183 68.868 -0.011 0.000 0.939 142 T HN 0.340 nan 8.240 nan 0.000 0.506 143 Q N -0.193 119.599 119.800 -0.014 0.000 2.305 143 Q HA -0.183 4.157 4.340 0.000 0.000 0.203 143 Q C 0.180 176.154 176.000 -0.043 0.000 0.663 143 Q CA 1.185 56.974 55.803 -0.023 0.000 1.389 143 Q CB -1.728 27.000 28.738 -0.016 0.000 1.566 143 Q HN 0.820 nan 8.270 nan 0.000 0.755 144 K N 1.383 121.752 120.400 -0.050 0.000 2.472 144 K HA 0.128 4.448 4.320 0.000 0.000 0.280 144 K C 0.062 176.607 176.600 -0.092 0.000 1.028 144 K CA -0.171 56.078 56.287 -0.063 0.000 1.045 144 K CB 0.192 32.655 32.500 -0.061 0.000 0.902 144 K HN 0.080 nan 8.250 nan 0.000 0.478 145 L N 5.748 126.925 121.223 -0.077 0.000 2.462 145 L HA 0.022 4.362 4.340 0.000 0.000 0.272 145 L C 0.294 177.123 176.870 -0.069 0.000 1.166 145 L CA 0.565 55.359 54.840 -0.078 0.000 0.880 145 L CB 1.315 43.330 42.059 -0.075 0.000 1.142 145 L HN 0.640 nan 8.230 nan 0.000 0.473 146 V N 4.656 124.493 119.914 -0.128 0.000 3.502 146 V HA 0.647 4.767 4.120 0.000 0.000 0.288 146 V C 0.309 176.375 176.094 -0.047 0.000 1.461 146 V CA 0.676 62.908 62.300 -0.114 0.000 1.029 146 V CB 0.433 32.052 31.823 -0.340 0.000 0.843 146 V HN 0.961 nan 8.190 nan 0.000 0.438 147 A N -0.192 122.615 122.820 -0.022 0.000 2.612 147 A HA 0.792 5.112 4.320 0.000 0.000 0.293 147 A C -1.922 175.784 177.584 0.203 0.000 1.075 147 A CA -0.405 51.670 52.037 0.063 0.000 0.680 147 A CB 1.984 20.980 19.000 -0.007 0.000 1.279 147 A HN 0.262 nan 8.150 nan 0.000 0.411 148 F N 0.472 120.443 119.950 0.035 0.000 2.650 148 F HA 0.753 5.280 4.527 0.000 0.000 0.310 148 F C -1.835 174.014 175.800 0.082 0.000 1.112 148 F CA -0.728 57.301 58.000 0.048 0.000 0.986 148 F CB 1.693 40.695 39.000 0.003 0.000 1.285 148 F HN 0.707 nan 8.300 nan 0.000 0.440 149 I N 3.759 123.907 120.570 -0.703 0.000 2.692 149 I HA 0.674 4.844 4.170 0.000 0.000 0.293 149 I C -1.719 173.943 176.117 -0.759 0.000 1.200 149 I CA 0.065 61.066 61.300 -0.498 0.000 1.036 149 I CB 2.141 39.994 38.000 -0.245 0.000 1.258 149 I HN 0.513 nan 8.210 nan 0.000 0.421 150 S N 5.286 120.735 115.700 -0.419 0.000 2.536 150 S HA 0.972 5.442 4.470 0.000 0.000 0.287 150 S C -1.265 173.309 174.600 -0.044 0.000 1.101 150 S CA -0.067 58.032 58.200 -0.167 0.000 0.950 150 S CB 1.463 64.771 63.200 0.180 0.000 1.056 150 S HN 1.052 nan 8.310 nan 0.000 0.481 151 A N 3.892 126.681 122.820 -0.052 0.000 2.398 151 A HA 0.807 5.127 4.320 0.000 0.000 0.301 151 A C -0.783 176.855 177.584 0.090 0.000 1.041 151 A CA -0.806 51.166 52.037 -0.109 0.000 0.711 151 A CB 0.760 19.486 19.000 -0.456 0.000 1.240 151 A HN 1.071 nan 8.150 nan 0.000 0.420 152 I N 0.272 120.920 120.570 0.130 0.000 2.533 152 I HA 0.663 4.833 4.170 0.000 0.000 0.290 152 I C -2.814 173.431 176.117 0.214 0.000 1.056 152 I CA -2.756 58.696 61.300 0.253 0.000 1.057 152 I CB 2.768 40.894 38.000 0.210 0.000 1.240 152 I HN 0.339 nan 8.210 nan 0.000 0.423 153 P HA 0.205 nan 4.420 nan 0.000 0.271 153 P C -0.626 176.743 177.300 0.116 0.000 1.216 153 P CA 0.086 63.335 63.100 0.249 0.000 0.771 153 P CB 1.636 33.519 31.700 0.304 0.000 0.864 154 V N -0.340 119.620 119.914 0.077 0.000 3.242 154 V HA 0.621 4.742 4.120 0.000 0.000 0.298 154 V C -0.777 175.336 176.094 0.032 0.000 1.352 154 V CA -0.767 61.546 62.300 0.021 0.000 1.052 154 V CB 1.745 33.554 31.823 -0.024 0.000 1.101 154 V HN 0.409 nan 8.190 nan 0.000 0.446 155 T N 3.636 118.197 114.554 0.011 0.000 2.771 155 T HA 0.708 5.058 4.350 0.000 0.000 0.281 155 T C -0.308 174.395 174.700 0.005 0.000 0.982 155 T CA -0.251 61.866 62.100 0.028 0.000 0.978 155 T CB 0.889 69.786 68.868 0.048 0.000 0.930 155 T HN 0.649 nan 8.240 nan 0.000 0.447 156 L N 2.183 123.403 121.223 -0.006 0.000 2.344 156 L HA 0.746 5.086 4.340 0.000 0.000 0.272 156 L C 0.841 177.684 176.870 -0.045 0.000 1.035 156 L CA -0.929 53.894 54.840 -0.028 0.000 0.807 156 L CB 1.324 43.346 42.059 -0.063 0.000 1.237 156 L HN 0.731 nan 8.230 nan 0.000 0.442 157 G N 1.388 110.170 108.800 -0.029 0.000 2.502 157 G HA2 0.549 4.509 3.960 0.000 0.000 0.311 157 G HA3 0.549 4.509 3.960 0.000 0.000 0.311 157 G C -1.083 173.782 174.900 -0.058 0.000 1.270 157 G CA -0.217 44.866 45.100 -0.029 0.000 0.948 157 G HN 0.281 nan 8.290 nan 0.000 0.487 158 V N 3.552 123.406 119.914 -0.100 0.000 2.325 158 V HA 0.371 4.491 4.120 0.000 0.000 0.280 158 V C 0.713 176.791 176.094 -0.027 0.000 1.016 158 V CA -0.827 61.410 62.300 -0.105 0.000 0.818 158 V CB 0.657 32.311 31.823 -0.282 0.000 1.019 158 V HN 1.001 nan 8.190 nan 0.000 0.434 159 R N 3.602 124.098 120.500 -0.007 0.000 3.416 159 R HA -0.252 4.088 4.340 0.000 0.000 0.263 159 R C 1.332 177.636 176.300 0.006 0.000 1.053 159 R CA 0.751 56.856 56.100 0.007 0.000 0.705 159 R CB -1.509 28.805 30.300 0.024 0.000 1.124 159 R HN 1.439 nan 8.270 nan 0.000 0.444 160 G N -0.770 108.027 108.800 -0.004 0.000 2.284 160 G HA2 -0.354 3.606 3.960 0.000 0.000 0.230 160 G HA3 -0.354 3.606 3.960 0.000 0.000 0.230 160 G C 0.085 174.987 174.900 0.004 0.000 1.021 160 G CA 0.429 45.527 45.100 -0.003 0.000 0.619 160 G HN 0.330 nan 8.290 nan 0.000 0.510 161 K N 1.557 121.963 120.400 0.011 0.000 2.297 161 K HA 0.411 4.731 4.320 0.000 0.000 0.286 161 K C 0.311 176.905 176.600 -0.010 0.000 1.053 161 K CA -0.182 56.118 56.287 0.021 0.000 0.940 161 K CB 0.840 33.382 32.500 0.070 0.000 1.019 161 K HN 0.405 nan 8.250 nan 0.000 0.475 162 Q N 1.763 121.566 119.800 0.006 0.000 2.286 162 Q HA 0.214 4.554 4.340 0.000 0.000 0.257 162 Q C -0.711 175.285 176.000 -0.008 0.000 0.941 162 Q CA -0.337 55.467 55.803 0.002 0.000 0.912 162 Q CB 1.281 30.036 28.738 0.028 0.000 1.192 162 Q HN 0.270 nan 8.270 nan 0.000 0.410 163 V N 5.106 124.994 119.914 -0.044 0.000 2.357 163 V HA 0.263 4.383 4.120 0.000 0.000 0.281 163 V C -2.359 173.752 176.094 0.028 0.000 1.015 163 V CA -2.130 60.133 62.300 -0.063 0.000 0.827 163 V CB 1.296 32.947 31.823 -0.286 0.000 1.018 163 V HN 0.668 nan 8.190 nan 0.000 0.432 164 P HA 0.264 nan 4.420 nan 0.000 0.263 164 P C -0.087 177.319 177.300 0.176 0.000 1.195 164 P CA 0.806 63.989 63.100 0.137 0.000 0.762 164 P CB 0.659 32.462 31.700 0.171 0.000 0.799 165 S N 0.967 116.741 115.700 0.125 0.000 2.929 165 S HA 0.695 5.165 4.470 0.000 0.000 0.311 165 S C -0.789 173.848 174.600 0.062 0.000 1.213 165 S CA -0.628 57.647 58.200 0.125 0.000 0.908 165 S CB 1.067 64.344 63.200 0.128 0.000 1.287 165 S HN 0.163 nan 8.310 nan 0.000 0.594 166 V N 0.831 120.761 119.914 0.025 0.000 3.087 166 V HA 0.479 4.600 4.120 0.000 0.000 0.306 166 V C -1.327 174.774 176.094 0.012 0.000 1.187 166 V CA -0.673 61.608 62.300 -0.031 0.000 0.999 166 V CB 2.151 33.827 31.823 -0.246 0.000 1.049 166 V HN 0.826 nan 8.190 nan 0.000 0.431 167 E N 2.923 123.140 120.200 0.030 0.000 2.166 167 E HA 0.537 4.887 4.350 0.000 0.000 0.275 167 E C -1.248 175.375 176.600 0.038 0.000 0.941 167 E CA -0.679 55.762 56.400 0.068 0.000 0.784 167 E CB 1.858 31.610 29.700 0.087 0.000 1.115 167 E HN 0.332 nan 8.360 nan 0.000 0.399 168 I N 3.099 123.700 120.570 0.052 0.000 2.392 168 I HA 0.398 4.568 4.170 0.000 0.000 0.295 168 I C 0.110 176.242 176.117 0.026 0.000 0.985 168 I CA -0.378 60.924 61.300 0.003 0.000 1.221 168 I CB 1.000 38.974 38.000 -0.044 0.000 1.366 168 I HN 0.532 nan 8.210 nan 0.000 0.467 169 N N 3.985 122.688 118.700 0.005 0.000 2.927 169 N HA 0.374 5.114 4.740 0.000 0.000 0.248 169 N C -0.519 175.010 175.510 0.031 0.000 1.443 169 N CA -0.375 52.602 53.050 -0.121 0.000 0.870 169 N CB 1.807 40.052 38.487 -0.404 0.000 1.444 169 N HN 0.470 nan 8.380 nan 0.000 0.519 170 F N -1.097 119.021 119.950 0.279 0.000 3.074 170 F HA -0.252 4.275 4.527 0.000 0.000 0.289 170 F C 0.485 176.498 175.800 0.354 0.000 0.863 170 F CA -0.126 58.092 58.000 0.362 0.000 1.121 170 F CB -1.291 37.950 39.000 0.403 0.000 1.169 170 F HN 0.315 nan 8.300 nan 0.000 0.570 171 L N 1.450 122.850 121.223 0.296 0.000 2.462 171 L HA 0.474 4.815 4.340 0.000 0.000 0.272 171 L C 0.039 177.043 176.870 0.223 0.000 1.166 171 L CA -0.188 54.756 54.840 0.173 0.000 0.880 171 L CB 0.992 43.094 42.059 0.072 0.000 1.142 171 L HN 0.374 nan 8.230 nan 0.000 0.473 172 C N 4.879 124.311 119.300 0.220 0.000 3.090 172 C HA 0.759 5.219 4.460 0.000 0.000 0.347 172 C C -1.091 173.979 174.990 0.133 0.000 1.147 172 C CA -0.551 58.576 59.018 0.181 0.000 1.305 172 C CB 1.320 29.254 27.740 0.324 0.000 1.692 172 C HN 0.737 nan 8.230 nan 0.000 0.506 173 V N 4.641 124.602 119.914 0.079 0.000 2.638 173 V HA 0.397 4.517 4.120 0.000 0.000 0.306 173 V C -0.019 176.124 176.094 0.081 0.000 1.052 173 V CA -0.465 61.879 62.300 0.074 0.000 0.885 173 V CB 1.645 33.499 31.823 0.052 0.000 0.999 173 V HN 1.014 nan 8.190 nan 0.000 0.424 174 H N 2.932 122.013 119.070 0.018 0.000 3.092 174 H HA -0.028 4.528 4.556 0.000 0.000 0.332 174 H C 1.314 176.659 175.328 0.028 0.000 1.029 174 H CA 1.066 57.127 56.048 0.022 0.000 1.376 174 H CB 0.684 30.446 29.762 -0.000 0.000 1.329 174 H HN 0.648 nan 8.280 nan 0.000 0.598 175 K N 2.284 122.616 120.400 -0.113 0.000 2.281 175 K HA -0.180 4.140 4.320 0.000 0.000 0.203 175 K C 1.181 177.897 176.600 0.194 0.000 1.046 175 K CA 1.536 57.845 56.287 0.036 0.000 0.938 175 K CB 0.167 32.636 32.500 -0.051 0.000 0.737 175 K HN 0.720 nan 8.250 nan 0.000 0.458 176 Q N -0.418 119.650 119.800 0.446 0.000 2.365 176 Q HA 0.026 4.366 4.340 0.000 0.000 0.203 176 Q C -0.148 175.932 176.000 0.132 0.000 0.929 176 Q CA 0.147 56.084 55.803 0.222 0.000 0.948 176 Q CB 0.548 29.354 28.738 0.114 0.000 1.043 176 Q HN 0.097 nan 8.270 nan 0.000 0.505 177 L N -0.346 120.965 121.223 0.147 0.000 3.358 177 L HA 0.244 4.584 4.340 0.000 0.000 0.301 177 L C -0.207 176.713 176.870 0.084 0.000 1.276 177 L CA 0.203 55.111 54.840 0.112 0.000 1.028 177 L CB 0.557 42.696 42.059 0.134 0.000 1.421 177 L HN -0.085 nan 8.230 nan 0.000 0.604 178 R N -0.754 119.791 120.500 0.075 0.000 2.459 178 R HA 0.490 4.830 4.340 0.000 0.000 0.281 178 R C 0.763 177.088 176.300 0.042 0.000 1.050 178 R CA 0.164 56.296 56.100 0.053 0.000 1.055 178 R CB 0.853 31.181 30.300 0.048 0.000 1.045 178 R HN 0.106 nan 8.270 nan 0.000 0.495 179 S N 0.376 116.097 115.700 0.036 0.000 3.315 179 S HA -0.132 4.338 4.470 0.000 0.000 0.283 179 S C 0.305 174.920 174.600 0.024 0.000 1.279 179 S CA 1.235 59.454 58.200 0.032 0.000 0.984 179 S CB -0.839 62.380 63.200 0.032 0.000 1.184 179 S HN 0.710 nan 8.310 nan 0.000 0.653 180 K N 0.475 120.887 120.400 0.021 0.000 2.399 180 K HA 0.276 4.596 4.320 0.000 0.000 0.204 180 K C 0.513 177.110 176.600 -0.004 0.000 1.023 180 K CA -0.426 55.867 56.287 0.011 0.000 1.127 180 K CB 0.242 32.754 32.500 0.020 0.000 0.856 180 K HN 0.344 nan 8.250 nan 0.000 0.514 181 R N 0.656 121.150 120.500 -0.010 0.000 3.416 181 R HA -0.185 4.155 4.340 0.000 0.000 0.263 181 R C 0.834 177.088 176.300 -0.076 0.000 1.053 181 R CA 0.232 56.305 56.100 -0.045 0.000 0.705 181 R CB -2.021 28.258 30.300 -0.036 0.000 1.124 181 R HN 0.210 nan 8.270 nan 0.000 0.444 182 L N -0.671 120.521 121.223 -0.052 0.000 2.375 182 L HA 0.029 4.369 4.340 0.000 0.000 0.215 182 L C 1.929 178.741 176.870 -0.097 0.000 1.108 182 L CA 1.823 56.633 54.840 -0.050 0.000 0.830 182 L CB 0.067 42.130 42.059 0.006 0.000 0.959 182 L HN 0.179 nan 8.230 nan 0.000 0.457 183 T N 1.015 115.495 114.554 -0.123 0.000 2.684 183 T HA -0.093 4.257 4.350 0.000 0.000 0.267 183 T C -0.524 173.951 174.700 -0.375 0.000 1.036 183 T CA 2.022 64.017 62.100 -0.175 0.000 1.148 183 T CB -1.040 67.752 68.868 -0.127 0.000 0.863 183 T HN 0.288 nan 8.240 nan 0.000 0.436 184 P HA -0.012 nan 4.420 nan 0.000 0.219 184 P C 1.500 178.425 177.300 -0.625 0.000 1.146 184 P CA 0.545 62.918 63.100 -1.213 0.000 0.808 184 P CB -0.184 30.748 31.700 -1.280 0.000 0.779 185 V N -0.650 119.088 119.914 -0.293 0.000 2.307 185 V HA -0.211 3.909 4.120 0.000 0.000 0.245 185 V C 2.409 178.529 176.094 0.044 0.000 1.045 185 V CA 1.562 63.824 62.300 -0.064 0.000 1.024 185 V CB -1.314 30.515 31.823 0.011 0.000 0.651 185 V HN 0.064 nan 8.190 nan 0.000 0.449 186 L N -0.462 120.776 121.223 0.025 0.000 2.042 186 L HA -0.210 4.130 4.340 0.000 0.000 0.210 186 L C 2.430 179.226 176.870 -0.123 0.000 1.076 186 L CA 1.784 56.661 54.840 0.063 0.000 0.749 186 L CB -0.607 41.457 42.059 0.009 0.000 0.893 186 L HN 0.266 nan 8.230 nan 0.000 0.432 187 I N -0.286 120.148 120.570 -0.227 0.000 2.179 187 I HA -0.293 3.877 4.170 0.000 0.000 0.242 187 I C 2.583 178.558 176.117 -0.237 0.000 1.088 187 I CA 1.454 62.589 61.300 -0.275 0.000 1.357 187 I CB -0.332 37.466 38.000 -0.337 0.000 1.051 187 I HN 0.216 nan 8.210 nan 0.000 0.409 188 K N 0.229 120.531 120.400 -0.163 0.000 2.148 188 K HA -0.219 4.101 4.320 0.000 0.000 0.204 188 K C 2.032 178.551 176.600 -0.136 0.000 1.050 188 K CA 1.295 57.533 56.287 -0.082 0.000 0.942 188 K CB -0.099 32.403 32.500 0.003 0.000 0.724 188 K HN 0.180 nan 8.250 nan 0.000 0.446 189 E N 1.627 121.726 120.200 -0.168 0.000 2.072 189 E HA -0.154 4.196 4.350 0.000 0.000 0.190 189 E C 1.762 178.129 176.600 -0.389 0.000 0.982 189 E CA 0.788 57.002 56.400 -0.310 0.000 0.803 189 E CB -0.157 29.216 29.700 -0.546 0.000 0.755 189 E HN 0.143 nan 8.360 nan 0.000 0.453 190 I N 0.302 120.643 120.570 -0.382 0.000 2.315 190 I HA -0.177 3.993 4.170 0.000 0.000 0.248 190 I C 1.939 177.785 176.117 -0.452 0.000 1.117 190 I CA 1.528 62.569 61.300 -0.432 0.000 1.404 190 I CB -0.567 37.181 38.000 -0.420 0.000 1.071 190 I HN 0.092 nan 8.210 nan 0.000 0.419 191 T N 0.805 115.122 114.554 -0.396 0.000 2.788 191 T HA -0.210 4.140 4.350 0.000 0.000 0.268 191 T C 2.061 176.590 174.700 -0.286 0.000 1.044 191 T CA 1.565 63.439 62.100 -0.377 0.000 1.139 191 T CB -0.295 68.385 68.868 -0.313 0.000 0.867 191 T HN 0.372 nan 8.240 nan 0.000 0.454 192 R N 0.872 121.231 120.500 -0.236 0.000 2.066 192 R HA -0.002 4.338 4.340 0.000 0.000 0.232 192 R C 2.526 178.710 176.300 -0.194 0.000 1.131 192 R CA 1.158 57.152 56.100 -0.176 0.000 0.955 192 R CB -0.051 30.162 30.300 -0.145 0.000 0.851 192 R HN 0.314 nan 8.270 nan 0.000 0.432 193 R N -0.103 120.263 120.500 -0.223 0.000 2.120 193 R HA -0.063 4.277 4.340 0.000 0.000 0.234 193 R C 2.252 178.509 176.300 -0.071 0.000 1.123 193 R CA 1.297 57.333 56.100 -0.106 0.000 0.975 193 R CB -0.176 30.094 30.300 -0.050 0.000 0.866 193 R HN 0.133 nan 8.270 nan 0.000 0.446 194 V N 1.533 121.226 119.914 -0.369 0.000 2.323 194 V HA -0.202 3.918 4.120 0.000 0.000 0.244 194 V C 1.669 177.509 176.094 -0.424 0.000 1.041 194 V CA 1.770 63.781 62.300 -0.480 0.000 1.025 194 V CB -0.606 30.761 31.823 -0.760 0.000 0.656 194 V HN 0.393 nan 8.190 nan 0.000 0.451 195 N N 0.139 118.526 118.700 -0.523 0.000 2.205 195 N HA -0.247 4.493 4.740 0.000 0.000 0.186 195 N C 1.835 176.975 175.510 -0.617 0.000 1.015 195 N CA 1.081 53.591 53.050 -0.900 0.000 0.862 195 N CB -0.138 38.023 38.487 -0.543 0.000 0.986 195 N HN 0.240 nan 8.380 nan 0.000 0.429 196 K N 0.959 121.198 120.400 -0.269 0.000 2.209 196 K HA 0.015 4.335 4.320 0.000 0.000 0.204 196 K C 0.772 177.328 176.600 -0.073 0.000 1.048 196 K CA 0.915 57.136 56.287 -0.110 0.000 0.940 196 K CB -0.129 32.339 32.500 -0.053 0.000 0.729 196 K HN 0.210 nan 8.250 nan 0.000 0.451 197 C N 0.961 120.219 119.300 -0.069 0.000 2.614 197 C HA 0.222 4.682 4.460 0.000 0.000 0.299 197 C C 0.066 175.021 174.990 -0.058 0.000 1.293 197 C CA -0.263 58.755 59.018 -0.001 0.000 1.713 197 C CB -1.263 26.576 27.740 0.164 0.000 1.890 197 C HN 0.603 nan 8.230 nan 0.000 0.602 198 D N 0.254 120.536 120.400 -0.196 0.000 3.068 198 D HA -0.143 4.497 4.640 0.000 0.000 0.218 198 D C -0.311 175.750 176.300 -0.399 0.000 1.145 198 D CA 0.715 54.627 54.000 -0.147 0.000 0.896 198 D CB -0.846 40.033 40.800 0.133 0.000 1.105 198 D HN 0.313 nan 8.370 nan 0.000 0.423 199 I N -0.019 120.143 120.570 -0.680 0.000 2.354 199 I HA 0.218 4.388 4.170 0.000 0.000 0.292 199 I C 0.866 176.481 176.117 -0.837 0.000 0.989 199 I CA -0.436 60.578 61.300 -0.478 0.000 1.188 199 I CB 0.963 38.850 38.000 -0.188 0.000 1.342 199 I HN 0.044 nan 8.210 nan 0.000 0.457 200 W N 3.830 125.131 121.300 0.001 0.000 2.870 200 W HA 0.228 4.888 4.660 0.000 0.000 0.358 200 W C 0.237 176.531 176.519 -0.375 0.000 1.043 200 W CA -0.134 57.097 57.345 -0.191 0.000 1.692 200 W CB 0.044 29.331 29.460 -0.289 0.000 1.100 200 W HN 0.480 nan 8.180 nan 0.000 0.557 201 H N -0.444 118.801 119.070 0.292 0.000 2.946 201 H HA 0.832 5.388 4.556 0.000 0.000 0.365 201 H C -0.464 174.996 175.328 0.219 0.000 1.197 201 H CA -1.017 55.226 56.048 0.324 0.000 1.131 201 H CB 1.799 31.738 29.762 0.295 0.000 1.849 201 H HN -0.163 nan 8.280 nan 0.000 0.555 202 A N 1.006 124.081 122.820 0.426 0.000 2.609 202 A HA 0.598 4.918 4.320 0.000 0.000 0.291 202 A C -2.010 175.789 177.584 0.359 0.000 1.096 202 A CA -0.613 51.597 52.037 0.289 0.000 0.684 202 A CB 1.528 20.627 19.000 0.164 0.000 1.282 202 A HN 0.508 nan 8.150 nan 0.000 0.412 203 L N 1.388 122.779 121.223 0.281 0.000 2.341 203 L HA 0.913 5.253 4.340 0.000 0.000 0.278 203 L C -1.279 175.794 176.870 0.339 0.000 1.005 203 L CA -0.430 54.566 54.840 0.259 0.000 0.818 203 L CB 1.416 43.579 42.059 0.173 0.000 1.259 203 L HN 0.946 nan 8.230 nan 0.000 0.418 204 Y N 0.774 121.177 120.300 0.172 0.000 2.571 204 Y HA 0.873 5.423 4.550 0.000 0.000 0.341 204 Y C -0.850 175.140 175.900 0.150 0.000 1.076 204 Y CA -0.774 57.407 58.100 0.135 0.000 1.029 204 Y CB 1.124 39.661 38.460 0.129 0.000 1.308 204 Y HN 0.703 nan 8.280 nan 0.000 0.461 205 T N -0.148 114.473 114.554 0.112 0.000 2.907 205 T HA 0.990 5.340 4.350 0.000 0.000 0.292 205 T C -0.745 174.029 174.700 0.123 0.000 1.043 205 T CA -0.361 61.688 62.100 -0.085 0.000 1.003 205 T CB 1.779 70.382 68.868 -0.442 0.000 1.084 205 T HN 1.636 nan 8.240 nan 0.000 0.483 206 A N 0.502 123.422 122.820 0.167 0.000 2.594 206 A HA 0.828 5.148 4.320 0.000 0.000 0.295 206 A C 0.909 178.629 177.584 0.227 0.000 1.071 206 A CA -0.445 51.732 52.037 0.233 0.000 0.685 206 A CB 1.040 20.208 19.000 0.280 0.000 1.285 206 A HN 1.214 nan 8.150 nan 0.000 0.405 207 G N 0.443 109.386 108.800 0.239 0.000 2.511 207 G HA2 0.247 4.207 3.960 0.000 0.000 0.217 207 G HA3 0.247 4.207 3.960 0.000 0.000 0.217 207 G C 0.763 175.815 174.900 0.254 0.000 1.133 207 G CA 1.088 46.352 45.100 0.272 0.000 0.792 207 G HN 1.101 nan 8.290 nan 0.000 0.539 208 I N -1.004 119.706 120.570 0.234 0.000 2.612 208 I HA 0.534 4.704 4.170 0.000 0.000 0.295 208 I C -0.347 175.925 176.117 0.257 0.000 1.011 208 I CA -1.086 60.347 61.300 0.221 0.000 1.326 208 I CB 1.674 39.792 38.000 0.196 0.000 1.427 208 I HN -0.294 nan 8.210 nan 0.000 0.537 209 V N 6.370 126.432 119.914 0.247 0.000 2.455 209 V HA 0.367 4.487 4.120 0.000 0.000 0.273 209 V C 0.377 176.642 176.094 0.284 0.000 1.045 209 V CA -0.110 62.372 62.300 0.304 0.000 0.976 209 V CB 0.497 32.468 31.823 0.248 0.000 0.993 209 V HN 0.541 nan 8.190 nan 0.000 0.475 210 L N 5.523 126.866 121.223 0.201 0.000 2.283 210 L HA 0.547 4.887 4.340 0.000 0.000 0.259 210 L C -2.536 174.122 176.870 -0.353 0.000 1.027 210 L CA -2.426 52.264 54.840 -0.251 0.000 0.828 210 L CB 2.494 44.020 42.059 -0.887 0.000 1.380 210 L HN 0.316 nan 8.230 nan 0.000 0.425 211 P HA -0.057 nan 4.420 nan 0.000 0.251 211 P C -0.531 176.286 177.300 -0.804 0.000 1.154 211 P CA 0.662 63.070 63.100 -1.154 0.000 0.805 211 P CB 0.075 31.386 31.700 -0.648 0.000 0.759 212 A N 4.590 126.819 122.820 -0.985 0.000 1.701 212 A HA -0.122 4.198 4.320 0.000 0.000 0.223 212 A C -2.048 175.517 177.584 -0.031 0.000 1.303 212 A CA -0.557 51.276 52.037 -0.340 0.000 0.689 212 A CB -1.462 17.373 19.000 -0.276 0.000 1.177 212 A HN 0.364 nan 8.150 nan 0.000 0.227 213 P HA 0.360 nan 4.420 nan 0.000 0.284 213 P C 0.943 178.112 177.300 -0.218 0.000 1.253 213 P CA -0.240 62.600 63.100 -0.432 0.000 0.800 213 P CB 1.476 32.929 31.700 -0.412 0.000 0.961 214 V N 1.152 120.932 119.914 -0.223 0.000 2.719 214 V HA -0.005 4.115 4.120 0.000 0.000 0.252 214 V C 1.302 177.339 176.094 -0.095 0.000 1.065 214 V CA 1.585 63.824 62.300 -0.102 0.000 1.086 214 V CB -0.329 31.454 31.823 -0.066 0.000 0.700 214 V HN 0.747 nan 8.190 nan 0.000 0.467 215 S N -1.988 113.653 115.700 -0.099 0.000 2.578 215 S HA 0.539 5.009 4.470 0.000 0.000 0.272 215 S C -1.031 173.599 174.600 0.050 0.000 1.145 215 S CA -0.364 57.796 58.200 -0.067 0.000 0.835 215 S CB 2.266 65.352 63.200 -0.191 0.000 1.104 215 S HN 0.198 nan 8.310 nan 0.000 0.458 216 T N 2.108 116.695 114.554 0.056 0.000 2.928 216 T HA 0.600 4.950 4.350 0.000 0.000 0.296 216 T C -0.950 173.842 174.700 0.154 0.000 1.000 216 T CA -0.342 61.836 62.100 0.129 0.000 0.989 216 T CB 0.647 69.545 68.868 0.050 0.000 1.005 216 T HN 0.698 nan 8.240 nan 0.000 0.442 217 C N 2.237 121.675 119.300 0.229 0.000 2.595 217 C HA 0.776 5.237 4.460 0.000 0.000 0.338 217 C C 0.314 175.362 174.990 0.096 0.000 1.219 217 C CA -1.001 58.100 59.018 0.138 0.000 1.811 217 C CB 1.745 29.561 27.740 0.126 0.000 2.313 217 C HN 0.908 nan 8.230 nan 0.000 0.499 218 R N 0.066 120.564 120.500 -0.003 0.000 2.778 218 R HA 0.562 4.902 4.340 0.000 0.000 0.277 218 R C -1.647 174.491 176.300 -0.270 0.000 0.977 218 R CA -0.375 55.611 56.100 -0.190 0.000 0.950 218 R CB 0.960 31.187 30.300 -0.122 0.000 1.165 218 R HN 0.760 nan 8.270 nan 0.000 0.474 219 Y N 0.609 120.778 120.300 -0.219 0.000 2.301 219 Y HA 0.268 4.818 4.550 0.000 0.000 0.325 219 Y C 0.738 176.424 175.900 -0.357 0.000 1.203 219 Y CA 0.126 58.093 58.100 -0.222 0.000 1.255 219 Y CB 1.879 40.236 38.460 -0.172 0.000 1.232 219 Y HN 0.592 nan 8.280 nan 0.000 0.501 220 T N -0.953 113.447 114.554 -0.255 0.000 2.896 220 T HA 0.530 4.880 4.350 0.000 0.000 0.297 220 T C -1.409 173.019 174.700 -0.453 0.000 1.108 220 T CA -1.024 60.919 62.100 -0.261 0.000 1.004 220 T CB 1.638 70.524 68.868 0.029 0.000 1.159 220 T HN 0.605 nan 8.240 nan 0.000 0.499 221 H N 1.184 120.322 119.070 0.114 0.000 2.689 221 H HA 0.496 5.052 4.556 0.000 0.000 0.346 221 H C -0.656 174.594 175.328 -0.130 0.000 1.037 221 H CA -0.801 55.242 56.048 -0.008 0.000 1.234 221 H CB 1.873 31.609 29.762 -0.044 0.000 1.572 221 H HN 0.390 nan 8.280 nan 0.000 0.524 222 R N 3.754 124.107 120.500 -0.244 0.000 2.215 222 R HA 0.310 4.650 4.340 0.000 0.000 0.337 222 R C -2.900 173.259 176.300 -0.235 0.000 1.010 222 R CA -2.233 53.583 56.100 -0.474 0.000 0.871 222 R CB 0.571 30.169 30.300 -1.170 0.000 1.134 222 R HN 0.375 nan 8.270 nan 0.000 0.477 223 P HA 0.093 nan 4.420 nan 0.000 0.271 223 P C 0.290 177.524 177.300 -0.110 0.000 1.226 223 P CA 0.084 63.147 63.100 -0.061 0.000 0.765 223 P CB 0.765 32.529 31.700 0.105 0.000 0.835 224 L N 2.042 123.175 121.223 -0.150 0.000 2.445 224 L HA 0.208 4.548 4.340 0.000 0.000 0.207 224 L C 0.639 177.431 176.870 -0.130 0.000 1.053 224 L CA 0.702 55.429 54.840 -0.188 0.000 0.841 224 L CB 0.010 41.906 42.059 -0.272 0.000 1.074 224 L HN 0.290 nan 8.230 nan 0.000 0.479 225 N N -0.476 118.148 118.700 -0.127 0.000 2.904 225 N HA 0.023 4.763 4.740 0.000 0.000 0.257 225 N C 0.208 175.675 175.510 -0.071 0.000 1.363 225 N CA -0.277 52.713 53.050 -0.100 0.000 0.856 225 N CB 0.707 39.092 38.487 -0.170 0.000 1.166 225 N HN 0.214 nan 8.380 nan 0.000 0.499 226 W N 2.626 123.856 121.300 -0.117 0.000 2.321 226 W HA -0.268 4.392 4.660 0.000 0.000 0.306 226 W C 2.163 178.662 176.519 -0.033 0.000 1.217 226 W CA 1.824 59.119 57.345 -0.084 0.000 1.257 226 W CB 0.296 29.702 29.460 -0.090 0.000 1.145 226 W HN 0.271 nan 8.180 nan 0.000 0.509 227 K N 1.145 121.582 120.400 0.062 0.000 2.063 227 K HA -0.234 4.086 4.320 0.000 0.000 0.208 227 K C 2.073 178.559 176.600 -0.189 0.000 1.048 227 K CA 2.235 58.498 56.287 -0.040 0.000 0.928 227 K CB -0.688 31.900 32.500 0.146 0.000 0.713 227 K HN 0.181 nan 8.250 nan 0.000 0.442 228 K N 0.094 120.348 120.400 -0.244 0.000 2.103 228 K HA -0.037 4.283 4.320 0.000 0.000 0.204 228 K C 2.014 178.347 176.600 -0.444 0.000 1.052 228 K CA 1.157 57.182 56.287 -0.437 0.000 0.945 228 K CB -0.076 32.071 32.500 -0.588 0.000 0.722 228 K HN 0.176 nan 8.250 nan 0.000 0.443 229 L N 0.102 121.079 121.223 -0.410 0.000 2.083 229 L HA -0.191 4.149 4.340 0.000 0.000 0.209 229 L C 2.493 179.179 176.870 -0.307 0.000 1.083 229 L CA 1.140 55.769 54.840 -0.352 0.000 0.752 229 L CB -0.595 41.270 42.059 -0.323 0.000 0.899 229 L HN 0.246 nan 8.230 nan 0.000 0.433 230 Y N 1.193 121.091 120.300 -0.670 0.000 2.200 230 Y HA -0.217 4.333 4.550 0.000 0.000 0.290 230 Y C 2.623 178.344 175.900 -0.299 0.000 1.137 230 Y CA 1.414 59.137 58.100 -0.630 0.000 1.163 230 Y CB -0.083 37.706 38.460 -1.119 0.000 0.988 230 Y HN 0.119 nan 8.280 nan 0.000 0.518 231 E N -0.197 119.845 120.200 -0.263 0.000 2.153 231 E HA -0.123 4.227 4.350 0.000 0.000 0.194 231 E C 1.976 178.511 176.600 -0.109 0.000 0.988 231 E CA 1.657 57.963 56.400 -0.157 0.000 0.811 231 E CB -0.527 29.237 29.700 0.107 0.000 0.746 231 E HN 0.489 nan 8.360 nan 0.000 0.466 232 V N -1.621 118.228 119.914 -0.108 0.000 3.421 232 V HA 0.133 4.253 4.120 0.000 0.000 0.316 232 V C -0.172 175.993 176.094 0.119 0.000 1.347 232 V CA 0.078 62.379 62.300 0.002 0.000 1.183 232 V CB -0.324 31.452 31.823 -0.078 0.000 1.092 232 V HN -0.030 nan 8.190 nan 0.000 0.433 233 D N -0.471 119.912 120.400 -0.028 0.000 2.945 233 D HA -0.245 4.395 4.640 0.000 0.000 0.225 233 D C 0.341 176.648 176.300 0.011 0.000 1.158 233 D CA 1.192 55.169 54.000 -0.039 0.000 0.805 233 D CB -1.446 39.330 40.800 -0.040 0.000 1.098 233 D HN 0.603 nan 8.370 nan 0.000 0.426 234 F N 0.329 120.167 119.950 -0.185 0.000 2.765 234 F HA 0.128 4.656 4.527 0.000 0.000 0.302 234 F C 1.140 176.832 175.800 -0.180 0.000 1.111 234 F CA 0.779 58.658 58.000 -0.202 0.000 1.359 234 F CB 0.783 39.628 39.000 -0.258 0.000 1.097 234 F HN -0.227 nan 8.300 nan 0.000 0.577 235 T N -1.707 112.842 114.554 -0.008 0.000 2.982 235 T HA 0.592 4.942 4.350 0.000 0.000 0.321 235 T C 0.173 174.945 174.700 0.119 0.000 1.229 235 T CA -0.768 61.342 62.100 0.015 0.000 1.044 235 T CB 1.505 70.340 68.868 -0.054 0.000 1.184 235 T HN 0.053 nan 8.240 nan 0.000 0.477 236 G N 0.445 109.349 108.800 0.173 0.000 2.583 236 G HA2 0.755 4.715 3.960 0.000 0.000 0.280 236 G HA3 0.755 4.715 3.960 0.000 0.000 0.280 236 G C -1.260 173.845 174.900 0.341 0.000 1.376 236 G CA -0.848 44.405 45.100 0.255 0.000 1.043 236 G HN 0.806 nan 8.290 nan 0.000 0.538 237 L N 1.232 122.626 121.223 0.285 0.000 2.457 237 L HA 0.410 4.750 4.340 0.000 0.000 0.266 237 L C -2.146 174.790 176.870 0.110 0.000 0.979 237 L CA -1.799 53.151 54.840 0.183 0.000 0.857 237 L CB 2.319 44.461 42.059 0.137 0.000 1.213 237 L HN 0.345 nan 8.230 nan 0.000 0.418 238 P HA 0.128 nan 4.420 nan 0.000 0.271 238 P C -0.141 177.236 177.300 0.129 0.000 1.226 238 P CA -0.032 63.105 63.100 0.061 0.000 0.765 238 P CB 1.172 32.864 31.700 -0.014 0.000 0.835 239 D N 2.787 123.251 120.400 0.107 0.000 2.254 239 D HA -0.172 4.468 4.640 0.000 0.000 0.201 239 D C 2.092 178.444 176.300 0.087 0.000 0.998 239 D CA 2.020 56.074 54.000 0.091 0.000 0.885 239 D CB -0.294 40.545 40.800 0.066 0.000 0.915 239 D HN 0.649 nan 8.370 nan 0.000 0.460 240 G N -1.487 107.388 108.800 0.126 0.000 2.650 240 G HA2 -0.085 3.875 3.960 0.000 0.000 0.214 240 G HA3 -0.085 3.875 3.960 0.000 0.000 0.214 240 G C 0.176 175.021 174.900 -0.090 0.000 1.136 240 G CA 0.339 45.453 45.100 0.023 0.000 0.789 240 G HN 0.309 nan 8.290 nan 0.000 0.536 241 H N -0.960 118.079 119.070 -0.052 0.000 2.676 241 H HA 0.624 5.180 4.556 0.000 0.000 0.352 241 H C 0.376 175.649 175.328 -0.091 0.000 1.193 241 H CA -0.149 55.843 56.048 -0.093 0.000 1.243 241 H CB 1.528 31.201 29.762 -0.148 0.000 1.751 241 H HN 0.100 nan 8.280 nan 0.000 0.567 242 T N -2.630 111.927 114.554 0.005 0.000 2.927 242 T HA 0.279 4.629 4.350 0.000 0.000 0.286 242 T C 0.856 175.480 174.700 -0.127 0.000 1.040 242 T CA -0.946 61.132 62.100 -0.037 0.000 1.010 242 T CB 1.564 70.408 68.868 -0.040 0.000 1.177 242 T HN 0.616 nan 8.240 nan 0.000 0.546 243 E N 0.010 120.158 120.200 -0.086 0.000 2.153 243 E HA -0.172 4.178 4.350 0.000 0.000 0.194 243 E C 1.948 178.421 176.600 -0.211 0.000 0.988 243 E CA 0.837 57.168 56.400 -0.115 0.000 0.811 243 E CB 0.031 29.816 29.700 0.143 0.000 0.746 243 E HN 0.744 nan 8.360 nan 0.000 0.466 244 E N 1.522 121.654 120.200 -0.114 0.000 2.085 244 E HA -0.241 4.109 4.350 0.000 0.000 0.194 244 E C 1.326 177.822 176.600 -0.172 0.000 0.994 244 E CA 1.300 57.635 56.400 -0.107 0.000 0.801 244 E CB 0.025 29.688 29.700 -0.062 0.000 0.743 244 E HN 0.217 nan 8.360 nan 0.000 0.453 245 D N 0.222 120.510 120.400 -0.187 0.000 2.084 245 D HA -0.174 4.466 4.640 0.000 0.000 0.194 245 D C 2.071 178.191 176.300 -0.301 0.000 0.990 245 D CA 1.169 55.069 54.000 -0.166 0.000 0.826 245 D CB -0.241 40.532 40.800 -0.045 0.000 0.971 245 D HN 0.261 nan 8.370 nan 0.000 0.453 246 M N 0.401 119.639 119.600 -0.602 0.000 2.117 246 M HA -0.075 4.405 4.480 0.000 0.000 0.262 246 M C 2.531 178.301 176.300 -0.883 0.000 1.065 246 M CA 0.911 55.548 55.300 -1.104 0.000 1.114 246 M CB -1.008 30.128 32.600 -2.440 0.000 1.361 246 M HN 0.057 nan 8.290 nan 0.000 0.408 247 I N 0.055 120.264 120.570 -0.601 0.000 2.315 247 I HA -0.227 3.943 4.170 0.000 0.000 0.248 247 I C 2.630 178.654 176.117 -0.155 0.000 1.117 247 I CA 0.995 62.174 61.300 -0.201 0.000 1.404 247 I CB -0.611 37.367 38.000 -0.036 0.000 1.071 247 I HN 0.212 nan 8.210 nan 0.000 0.419 248 A N 1.005 123.723 122.820 -0.170 0.000 1.845 248 A HA -0.253 4.067 4.320 0.000 0.000 0.215 248 A C 2.479 179.997 177.584 -0.112 0.000 1.195 248 A CA 2.329 54.298 52.037 -0.114 0.000 0.616 248 A CB -1.233 17.705 19.000 -0.103 0.000 0.832 248 A HN 0.415 nan 8.150 nan 0.000 0.443 249 E N 0.193 120.306 120.200 -0.145 0.000 2.171 249 E HA -0.237 4.113 4.350 0.000 0.000 0.197 249 E C 1.543 178.081 176.600 -0.103 0.000 0.997 249 E CA 1.697 58.026 56.400 -0.118 0.000 0.810 249 E CB -0.892 28.725 29.700 -0.138 0.000 0.738 249 E HN 0.699 nan 8.360 nan 0.000 0.467 250 N N -0.272 118.351 118.700 -0.129 0.000 2.280 250 N HA 0.296 5.036 4.740 0.000 0.000 0.192 250 N C 0.523 175.997 175.510 -0.060 0.000 1.109 250 N CA 0.585 53.585 53.050 -0.083 0.000 0.855 250 N CB 0.682 39.130 38.487 -0.065 0.000 0.974 250 N HN 0.530 nan 8.380 nan 0.000 0.482 251 A N 0.880 123.666 122.820 -0.057 0.000 2.425 251 A HA 0.504 4.824 4.320 0.000 0.000 0.242 251 A C 0.037 177.589 177.584 -0.053 0.000 1.077 251 A CA 0.232 52.238 52.037 -0.052 0.000 0.781 251 A CB 0.353 19.326 19.000 -0.044 0.000 1.020 251 A HN 0.215 nan 8.150 nan 0.000 0.494 252 L N 1.122 122.293 121.223 -0.086 0.000 2.393 252 L HA 0.457 4.797 4.340 0.000 0.000 0.260 252 L C -2.230 174.566 176.870 -0.123 0.000 1.002 252 L CA -1.912 52.852 54.840 -0.127 0.000 0.818 252 L CB 2.183 44.090 42.059 -0.253 0.000 1.369 252 L HN 0.510 nan 8.230 nan 0.000 0.412 253 P HA 0.175 nan 4.420 nan 0.000 0.271 253 P C -0.127 177.096 177.300 -0.128 0.000 1.233 253 P CA -0.302 62.742 63.100 -0.094 0.000 0.789 253 P CB 0.779 32.440 31.700 -0.065 0.000 0.951 254 A N 0.425 123.191 122.820 -0.091 0.000 2.081 254 A HA 0.044 4.364 4.320 0.000 0.000 0.214 254 A C 0.292 177.822 177.584 -0.089 0.000 1.158 254 A CA 1.082 53.066 52.037 -0.089 0.000 0.724 254 A CB -0.423 18.541 19.000 -0.059 0.000 0.826 254 A HN 0.568 nan 8.150 nan 0.000 0.463 255 K N 0.293 120.646 120.400 -0.078 0.000 2.318 255 K HA 0.543 4.863 4.320 0.000 0.000 0.249 255 K C -0.206 176.347 176.600 -0.078 0.000 0.942 255 K CA -0.351 55.897 56.287 -0.065 0.000 0.808 255 K CB 0.234 32.713 32.500 -0.034 0.000 1.189 255 K HN 0.067 nan 8.250 nan 0.000 0.428 256 T N -0.983 113.527 114.554 -0.073 0.000 2.856 256 T HA 0.191 4.541 4.350 0.000 0.000 0.306 256 T C 0.414 175.103 174.700 -0.018 0.000 1.062 256 T CA -0.355 61.704 62.100 -0.067 0.000 1.083 256 T CB 0.669 69.508 68.868 -0.049 0.000 0.984 256 T HN 0.613 nan 8.240 nan 0.000 0.542 257 K N -0.102 120.302 120.400 0.007 0.000 2.313 257 K HA 0.112 4.432 4.320 0.000 0.000 0.197 257 K C 1.322 177.943 176.600 0.035 0.000 1.061 257 K CA 0.240 56.547 56.287 0.034 0.000 0.980 257 K CB 0.264 32.806 32.500 0.071 0.000 0.888 257 K HN 0.794 nan 8.250 nan 0.000 0.502 258 T N 0.270 114.850 114.554 0.042 0.000 2.884 258 T HA 0.405 4.755 4.350 0.000 0.000 0.298 258 T C 0.009 174.736 174.700 0.046 0.000 0.998 258 T CA -0.829 61.298 62.100 0.046 0.000 1.124 258 T CB 1.029 69.932 68.868 0.058 0.000 0.931 258 T HN 0.167 nan 8.240 nan 0.000 0.531 259 A N 2.901 125.743 122.820 0.037 0.000 2.440 259 A HA 0.593 4.913 4.320 0.000 0.000 0.251 259 A C 1.603 179.212 177.584 0.040 0.000 1.089 259 A CA 0.167 52.224 52.037 0.034 0.000 0.779 259 A CB -0.817 18.199 19.000 0.026 0.000 1.022 259 A HN 2.229 nan 8.150 nan 0.000 0.492 260 G N 0.833 109.657 108.800 0.040 0.000 2.217 260 G HA2 -0.184 3.776 3.960 0.000 0.000 0.246 260 G HA3 -0.184 3.776 3.960 0.000 0.000 0.246 260 G C 0.343 175.277 174.900 0.055 0.000 0.990 260 G CA 0.097 45.223 45.100 0.043 0.000 0.627 260 G HN 1.030 nan 8.290 nan 0.000 0.522 261 L N 2.024 123.287 121.223 0.066 0.000 2.562 261 L HA 0.459 4.799 4.340 0.000 0.000 0.271 261 L C 0.992 177.918 176.870 0.094 0.000 1.167 261 L CA 0.960 55.852 54.840 0.086 0.000 0.917 261 L CB 0.017 42.134 42.059 0.097 0.000 1.187 261 L HN 0.707 nan 8.230 nan 0.000 0.482 262 R N 3.667 124.235 120.500 0.114 0.000 2.762 262 R HA 0.489 4.829 4.340 0.000 0.000 0.271 262 R C -1.282 175.103 176.300 0.141 0.000 1.038 262 R CA -1.166 55.012 56.100 0.129 0.000 0.906 262 R CB 1.235 31.576 30.300 0.068 0.000 1.259 262 R HN 0.299 nan 8.270 nan 0.000 0.457 263 K N 0.727 121.166 120.400 0.066 0.000 2.295 263 K HA 0.135 4.455 4.320 0.000 0.000 0.270 263 K C -0.096 176.437 176.600 -0.112 0.000 1.011 263 K CA -0.612 55.596 56.287 -0.131 0.000 0.953 263 K CB 0.452 32.859 32.500 -0.154 0.000 0.956 263 K HN 0.350 nan 8.250 nan 0.000 0.477 264 L N 2.339 123.458 121.223 -0.173 0.000 2.461 264 L HA 0.100 4.440 4.340 0.000 0.000 0.272 264 L C -0.446 176.388 176.870 -0.061 0.000 1.197 264 L CA 0.905 55.702 54.840 -0.072 0.000 0.836 264 L CB 0.301 42.338 42.059 -0.038 0.000 1.105 264 L HN 0.419 nan 8.230 nan 0.000 0.477 265 K N 2.858 123.244 120.400 -0.023 0.000 2.482 265 K HA 0.419 4.739 4.320 0.000 0.000 0.257 265 K C 0.634 177.235 176.600 0.001 0.000 0.969 265 K CA 0.007 56.283 56.287 -0.019 0.000 0.842 265 K CB 1.719 34.210 32.500 -0.016 0.000 1.359 265 K HN 0.469 nan 8.250 nan 0.000 0.441 266 K N 1.277 121.677 120.400 0.001 0.000 2.113 266 K HA -0.196 4.124 4.320 0.000 0.000 0.208 266 K C 1.501 178.107 176.600 0.009 0.000 1.047 266 K CA 2.343 58.637 56.287 0.011 0.000 0.928 266 K CB -0.478 32.026 32.500 0.006 0.000 0.716 266 K HN 0.607 nan 8.250 nan 0.000 0.446 267 E N 1.166 121.368 120.200 0.004 0.000 2.268 267 E HA -0.076 4.274 4.350 0.000 0.000 0.195 267 E C 1.521 178.124 176.600 0.005 0.000 0.995 267 E CA 1.230 57.633 56.400 0.004 0.000 0.836 267 E CB 0.114 29.815 29.700 0.003 0.000 0.763 267 E HN 0.700 nan 8.360 nan 0.000 0.491 268 D N -0.078 120.325 120.400 0.006 0.000 2.323 268 D HA -0.037 4.603 4.640 0.000 0.000 0.209 268 D C 1.670 177.968 176.300 -0.004 0.000 0.973 268 D CA 0.115 54.118 54.000 0.004 0.000 0.874 268 D CB 0.001 40.804 40.800 0.005 0.000 0.930 268 D HN 0.092 nan 8.370 nan 0.000 0.521 269 I N 2.171 122.745 120.570 0.008 0.000 2.103 269 I HA -0.311 3.859 4.170 0.000 0.000 0.241 269 I C 1.709 177.796 176.117 -0.050 0.000 1.036 269 I CA 1.622 62.919 61.300 -0.006 0.000 1.300 269 I CB -0.985 37.019 38.000 0.006 0.000 1.010 269 I HN 0.021 nan 8.210 nan 0.000 0.406 270 D N 0.260 120.648 120.400 -0.021 0.000 2.133 270 D HA -0.200 4.440 4.640 0.000 0.000 0.195 270 D C 2.294 178.613 176.300 0.031 0.000 0.997 270 D CA 1.175 55.188 54.000 0.021 0.000 0.840 270 D CB -0.271 40.541 40.800 0.020 0.000 0.947 270 D HN 0.527 nan 8.370 nan 0.000 0.452 271 Q N 0.126 119.927 119.800 0.002 0.000 1.994 271 Q HA -0.077 4.263 4.340 0.000 0.000 0.198 271 Q C 2.407 178.385 176.000 -0.036 0.000 0.976 271 Q CA 0.752 56.554 55.803 -0.001 0.000 0.828 271 Q CB -0.321 28.421 28.738 0.007 0.000 0.894 271 Q HN 0.144 nan 8.270 nan 0.000 0.432 272 V N 0.788 120.653 119.914 -0.081 0.000 2.392 272 V HA -0.252 3.868 4.120 0.000 0.000 0.249 272 V C 1.989 177.878 176.094 -0.342 0.000 1.059 272 V CA 1.832 64.028 62.300 -0.175 0.000 1.051 272 V CB -0.523 31.162 31.823 -0.230 0.000 0.658 272 V HN 0.379 nan 8.190 nan 0.000 0.455 273 F N 1.511 121.057 119.950 -0.674 0.000 2.102 273 F HA -0.107 4.420 4.527 0.000 0.000 0.298 273 F C 2.258 177.856 175.800 -0.337 0.000 1.105 273 F CA 2.422 59.867 58.000 -0.926 0.000 1.239 273 F CB -0.566 37.973 39.000 -0.768 0.000 0.991 273 F HN 0.290 nan 8.300 nan 0.000 0.474 274 E N 0.588 120.647 120.200 -0.234 0.000 2.077 274 E HA -0.210 4.140 4.350 0.000 0.000 0.193 274 E C 2.119 178.656 176.600 -0.105 0.000 0.989 274 E CA 1.487 57.762 56.400 -0.208 0.000 0.800 274 E CB -0.837 28.831 29.700 -0.053 0.000 0.746 274 E HN 0.441 nan 8.360 nan 0.000 0.452 275 L N -0.180 121.047 121.223 0.005 0.000 2.012 275 L HA -0.109 4.231 4.340 0.000 0.000 0.210 275 L C 2.204 179.223 176.870 0.248 0.000 1.073 275 L CA 1.910 56.857 54.840 0.178 0.000 0.748 275 L CB -0.895 41.259 42.059 0.158 0.000 0.891 275 L HN 0.243 nan 8.230 nan 0.000 0.431 276 F N 0.618 120.557 119.950 -0.018 0.000 2.069 276 F HA -0.246 4.281 4.527 0.000 0.000 0.298 276 F C 2.363 178.195 175.800 0.054 0.000 1.113 276 F CA 2.145 60.194 58.000 0.083 0.000 1.214 276 F CB -0.374 38.599 39.000 -0.045 0.000 0.978 276 F HN 0.065 nan 8.300 nan 0.000 0.474 277 K N -0.249 120.020 120.400 -0.219 0.000 2.020 277 K HA -0.229 4.091 4.320 0.000 0.000 0.212 277 K C 2.389 178.859 176.600 -0.217 0.000 1.050 277 K CA 1.513 57.620 56.287 -0.301 0.000 0.929 277 K CB -0.348 31.928 32.500 -0.374 0.000 0.714 277 K HN 0.119 nan 8.250 nan 0.000 0.443 278 R N 0.295 120.714 120.500 -0.135 0.000 2.094 278 R HA -0.191 4.149 4.340 0.000 0.000 0.239 278 R C 2.291 178.526 176.300 -0.109 0.000 1.137 278 R CA 1.848 57.847 56.100 -0.169 0.000 0.943 278 R CB -0.709 29.487 30.300 -0.174 0.000 0.850 278 R HN 0.356 nan 8.270 nan 0.000 0.433 279 Y N 1.207 121.556 120.300 0.083 0.000 2.114 279 Y HA -0.250 4.300 4.550 0.000 0.000 0.284 279 Y C 2.478 178.307 175.900 -0.117 0.000 1.143 279 Y CA 2.098 60.290 58.100 0.153 0.000 1.135 279 Y CB -0.288 38.338 38.460 0.277 0.000 0.980 279 Y HN 0.170 nan 8.280 nan 0.000 0.499 280 Q N 0.183 119.806 119.800 -0.294 0.000 2.500 280 Q HA -0.128 4.212 4.340 0.000 0.000 0.213 280 Q C 1.890 177.722 176.000 -0.281 0.000 0.974 280 Q CA 1.056 56.691 55.803 -0.279 0.000 0.918 280 Q CB -0.181 28.322 28.738 -0.392 0.000 0.980 280 Q HN 0.637 nan 8.270 nan 0.000 0.505 281 S N -0.048 115.457 115.700 -0.326 0.000 2.515 281 S HA -0.136 4.334 4.470 0.000 0.000 0.231 281 S C 1.678 176.087 174.600 -0.317 0.000 0.987 281 S CA 0.555 58.604 58.200 -0.251 0.000 0.936 281 S CB -0.262 62.806 63.200 -0.220 0.000 0.766 281 S HN 0.532 nan 8.310 nan 0.000 0.528 282 R N 0.175 120.332 120.500 -0.573 0.000 2.189 282 R HA 0.157 4.497 4.340 0.000 0.000 0.218 282 R C -0.057 175.912 176.300 -0.552 0.000 1.074 282 R CA 0.245 55.969 56.100 -0.627 0.000 0.991 282 R CB -0.563 29.193 30.300 -0.908 0.000 0.883 282 R HN 0.445 nan 8.270 nan 0.000 0.457 283 F N 1.839 121.690 119.950 -0.165 0.000 2.380 283 F HA 0.203 4.730 4.527 0.000 0.000 0.325 283 F C 1.325 177.077 175.800 -0.080 0.000 1.136 283 F CA -0.792 57.142 58.000 -0.111 0.000 1.171 283 F CB 1.104 40.036 39.000 -0.114 0.000 1.230 283 F HN -0.104 nan 8.300 nan 0.000 0.554 284 E N 0.536 120.818 120.200 0.137 0.000 2.447 284 E HA 0.078 4.428 4.350 0.000 0.000 0.195 284 E C -0.564 176.050 176.600 0.024 0.000 1.028 284 E CA 0.194 56.623 56.400 0.049 0.000 0.876 284 E CB 0.562 30.279 29.700 0.028 0.000 0.885 284 E HN 0.211 nan 8.360 nan 0.000 0.500 285 L N 1.890 123.131 121.223 0.029 0.000 2.415 285 L HA 0.429 4.769 4.340 0.000 0.000 0.268 285 L C -0.934 175.957 176.870 0.036 0.000 0.984 285 L CA -0.670 54.163 54.840 -0.011 0.000 0.853 285 L CB 0.919 42.928 42.059 -0.082 0.000 1.215 285 L HN -0.003 nan 8.230 nan 0.000 0.419 286 I N 0.639 121.251 120.570 0.069 0.000 3.191 286 I HA 0.581 4.751 4.170 0.000 0.000 0.313 286 I C -1.290 174.902 176.117 0.125 0.000 1.193 286 I CA -0.936 60.451 61.300 0.144 0.000 0.968 286 I CB 2.217 40.318 38.000 0.169 0.000 1.262 286 I HN 0.659 nan 8.210 nan 0.000 0.456 287 Q N 2.450 122.358 119.800 0.179 0.000 2.314 287 Q HA 0.522 4.862 4.340 0.000 0.000 0.259 287 Q C -1.277 174.786 176.000 0.105 0.000 0.951 287 Q CA -0.677 55.139 55.803 0.021 0.000 0.909 287 Q CB 1.628 30.230 28.738 -0.226 0.000 1.236 287 Q HN 0.716 nan 8.270 nan 0.000 0.444 288 I N 5.620 126.241 120.570 0.085 0.000 2.243 288 I HA 0.105 4.275 4.170 0.000 0.000 0.297 288 I C -0.356 175.916 176.117 0.259 0.000 1.161 288 I CA -0.305 61.111 61.300 0.193 0.000 1.298 288 I CB -0.308 37.765 38.000 0.122 0.000 1.475 288 I HN 0.563 nan 8.210 nan 0.000 0.561 289 F N 3.473 123.615 119.950 0.321 0.000 2.586 289 F HA 0.055 4.582 4.527 0.000 0.000 0.344 289 F C 1.523 177.580 175.800 0.428 0.000 1.188 289 F CA 0.063 58.299 58.000 0.394 0.000 1.359 289 F CB 0.422 39.785 39.000 0.604 0.000 1.129 289 F HN 0.361 nan 8.300 nan 0.000 0.609 290 T N -1.456 113.397 114.554 0.498 0.000 2.948 290 T HA 0.306 4.656 4.350 0.000 0.000 0.285 290 T C 0.878 175.627 174.700 0.082 0.000 1.019 290 T CA -0.998 61.279 62.100 0.294 0.000 1.013 290 T CB 1.731 70.691 68.868 0.154 0.000 1.117 290 T HN 0.644 nan 8.240 nan 0.000 0.533 291 K N 0.267 120.472 120.400 -0.326 0.000 2.063 291 K HA -0.164 4.156 4.320 0.000 0.000 0.208 291 K C 2.164 178.652 176.600 -0.186 0.000 1.048 291 K CA 1.659 57.510 56.287 -0.727 0.000 0.928 291 K CB -0.169 31.967 32.500 -0.606 0.000 0.713 291 K HN 0.791 nan 8.250 nan 0.000 0.442 292 E N 0.439 120.610 120.200 -0.048 0.000 2.058 292 E HA -0.245 4.105 4.350 0.000 0.000 0.194 292 E C 1.752 178.426 176.600 0.124 0.000 0.997 292 E CA 1.866 58.288 56.400 0.037 0.000 0.801 292 E CB 0.027 29.747 29.700 0.033 0.000 0.746 292 E HN 0.565 nan 8.360 nan 0.000 0.450 293 E N -0.388 119.924 120.200 0.187 0.000 2.158 293 E HA -0.155 4.195 4.350 0.000 0.000 0.191 293 E C 2.100 178.903 176.600 0.338 0.000 0.982 293 E CA 0.434 56.990 56.400 0.260 0.000 0.823 293 E CB -0.586 29.263 29.700 0.248 0.000 0.766 293 E HN 0.270 nan 8.360 nan 0.000 0.468 294 F N 2.608 122.706 119.950 0.247 0.000 2.095 294 F HA -0.206 4.321 4.527 0.000 0.000 0.298 294 F C 2.367 178.224 175.800 0.095 0.000 1.104 294 F CA 2.093 60.165 58.000 0.120 0.000 1.232 294 F CB 0.037 39.081 39.000 0.073 0.000 0.987 294 F HN -0.042 nan 8.300 nan 0.000 0.475 295 E N -1.186 119.177 120.200 0.271 0.000 2.077 295 E HA -0.325 4.025 4.350 0.000 0.000 0.193 295 E C 2.134 178.784 176.600 0.084 0.000 0.989 295 E CA 1.426 57.932 56.400 0.176 0.000 0.800 295 E CB -0.337 29.445 29.700 0.138 0.000 0.746 295 E HN 0.649 nan 8.360 nan 0.000 0.452 296 H N 0.269 119.358 119.070 0.031 0.000 2.423 296 H HA -0.022 4.534 4.556 0.000 0.000 0.297 296 H C 1.985 177.326 175.328 0.022 0.000 1.075 296 H CA 1.728 57.794 56.048 0.030 0.000 1.342 296 H CB 0.077 29.852 29.762 0.022 0.000 1.395 296 H HN 0.072 nan 8.280 nan 0.000 0.530 297 N N -0.357 118.250 118.700 -0.154 0.000 2.142 297 N HA -0.118 4.622 4.740 0.000 0.000 0.186 297 N C 0.846 176.156 175.510 -0.334 0.000 1.023 297 N CA 1.286 54.132 53.050 -0.340 0.000 0.852 297 N CB -0.050 37.981 38.487 -0.760 0.000 0.998 297 N HN 0.403 nan 8.380 nan 0.000 0.424 298 F N -0.155 119.769 119.950 -0.043 0.000 2.731 298 F HA 0.382 4.909 4.527 0.000 0.000 0.298 298 F C 0.568 176.311 175.800 -0.094 0.000 1.106 298 F CA -0.075 57.891 58.000 -0.057 0.000 1.329 298 F CB 0.788 39.627 39.000 -0.269 0.000 1.100 298 F HN -0.191 nan 8.300 nan 0.000 0.592 299 I N 0.731 121.310 120.570 0.014 0.000 2.390 299 I HA 0.345 4.515 4.170 0.000 0.000 0.283 299 I C 0.784 176.830 176.117 -0.118 0.000 1.016 299 I CA -0.590 60.675 61.300 -0.058 0.000 1.151 299 I CB 0.713 38.701 38.000 -0.020 0.000 1.293 299 I HN 0.022 nan 8.210 nan 0.000 0.458 300 G N 5.027 113.703 108.800 -0.208 0.000 2.553 300 G HA2 0.220 4.180 3.960 0.000 0.000 0.278 300 G HA3 0.220 4.180 3.960 0.000 0.000 0.278 300 G C -0.120 174.687 174.900 -0.156 0.000 1.349 300 G CA -0.462 44.496 45.100 -0.238 0.000 1.037 300 G HN 0.605 nan 8.290 nan 0.000 0.508 301 E N 0.209 120.329 120.200 -0.134 0.000 2.398 301 E HA 0.421 4.771 4.350 0.000 0.000 0.263 301 E C 0.728 177.269 176.600 -0.098 0.000 1.046 301 E CA 0.359 56.712 56.400 -0.078 0.000 0.908 301 E CB 0.475 30.143 29.700 -0.054 0.000 0.963 301 E HN 0.593 nan 8.360 nan 0.000 0.431 302 E N 0.582 120.742 120.200 -0.066 0.000 2.283 302 E HA 0.287 4.637 4.350 0.000 0.000 0.271 302 E C 0.393 176.959 176.600 -0.056 0.000 1.031 302 E CA -0.133 56.227 56.400 -0.068 0.000 0.868 302 E CB 0.982 30.653 29.700 -0.047 0.000 1.094 302 E HN 0.526 nan 8.360 nan 0.000 0.401 303 S N -1.402 114.264 115.700 -0.057 0.000 2.765 303 S HA -0.159 4.311 4.470 0.000 0.000 0.266 303 S C 0.485 175.057 174.600 -0.047 0.000 1.302 303 S CA 0.665 58.840 58.200 -0.043 0.000 1.274 303 S CB -2.138 61.045 63.200 -0.027 0.000 1.559 303 S HN 0.687 nan 8.310 nan 0.000 0.658 304 L N 2.624 123.805 121.223 -0.070 0.000 2.367 304 L HA 0.303 4.643 4.340 0.000 0.000 0.275 304 L C -1.839 174.993 176.870 -0.063 0.000 1.129 304 L CA -1.573 53.224 54.840 -0.071 0.000 0.839 304 L CB -0.034 41.962 42.059 -0.106 0.000 1.133 304 L HN -0.035 nan 8.230 nan 0.000 0.453 305 P HA -0.068 nan 4.420 nan 0.000 0.269 305 P C 0.812 178.106 177.300 -0.011 0.000 1.209 305 P CA -0.418 62.670 63.100 -0.019 0.000 0.776 305 P CB 0.631 32.326 31.700 -0.008 0.000 0.876 306 L N 3.332 124.562 121.223 0.012 0.000 2.089 306 L HA -0.194 4.146 4.340 0.000 0.000 0.213 306 L C 1.303 178.232 176.870 0.098 0.000 1.079 306 L CA 2.417 57.295 54.840 0.062 0.000 0.758 306 L CB -0.971 41.134 42.059 0.077 0.000 0.891 306 L HN 0.517 nan 8.230 nan 0.000 0.433 307 D N -1.045 119.389 120.400 0.056 0.000 2.371 307 D HA -0.197 4.443 4.640 0.000 0.000 0.221 307 D C 1.383 177.710 176.300 0.045 0.000 0.986 307 D CA 0.715 54.745 54.000 0.049 0.000 0.899 307 D CB -0.021 40.792 40.800 0.022 0.000 0.902 307 D HN 0.420 nan 8.370 nan 0.000 0.530 308 K N -0.511 119.910 120.400 0.034 0.000 2.477 308 K HA 0.067 4.388 4.320 0.000 0.000 0.208 308 K C 0.600 177.196 176.600 -0.006 0.000 1.117 308 K CA -0.363 55.932 56.287 0.013 0.000 1.039 308 K CB 1.168 33.660 32.500 -0.012 0.000 0.937 308 K HN 0.052 nan 8.250 nan 0.000 0.570 309 Q N 1.305 121.094 119.800 -0.020 0.000 2.349 309 Q HA 0.005 4.345 4.340 0.000 0.000 0.287 309 Q C 0.589 176.536 176.000 -0.088 0.000 1.044 309 Q CA 0.012 55.702 55.803 -0.188 0.000 0.918 309 Q CB 0.995 29.472 28.738 -0.435 0.000 1.242 309 Q HN -0.051 nan 8.270 nan 0.000 0.405 310 V N 4.066 123.819 119.914 -0.268 0.000 2.599 310 V HA 0.083 4.203 4.120 0.000 0.000 0.237 310 V C 0.452 176.368 176.094 -0.296 0.000 1.081 310 V CA 0.198 62.368 62.300 -0.217 0.000 1.107 310 V CB 0.231 31.787 31.823 -0.444 0.000 0.808 310 V HN 0.716 nan 8.190 nan 0.000 0.486 311 I N 0.307 120.457 120.570 -0.701 0.000 2.392 311 I HA 0.502 4.672 4.170 0.000 0.000 0.295 311 I C -1.415 174.425 176.117 -0.463 0.000 0.985 311 I CA -0.572 60.413 61.300 -0.525 0.000 1.221 311 I CB 1.116 38.674 38.000 -0.736 0.000 1.366 311 I HN 0.008 nan 8.210 nan 0.000 0.467 312 F N 5.891 125.592 119.950 -0.415 0.000 2.434 312 F HA 0.518 5.045 4.527 0.000 0.000 0.355 312 F C 0.113 175.607 175.800 -0.510 0.000 1.115 312 F CA -0.500 57.148 58.000 -0.587 0.000 1.010 312 F CB 1.397 39.822 39.000 -0.958 0.000 1.234 312 F HN 0.290 nan 8.300 nan 0.000 0.439 313 S N 2.889 118.318 115.700 -0.452 0.000 2.482 313 S HA 0.773 5.243 4.470 0.000 0.000 0.303 313 S C -1.378 172.788 174.600 -0.722 0.000 1.091 313 S CA -0.695 57.334 58.200 -0.285 0.000 1.057 313 S CB 1.230 64.472 63.200 0.070 0.000 1.031 313 S HN 0.385 nan 8.310 nan 0.000 0.485 314 Y N 0.287 120.403 120.300 -0.307 0.000 2.553 314 Y HA 0.664 5.214 4.550 0.000 0.000 0.347 314 Y C -0.018 175.706 175.900 -0.294 0.000 1.019 314 Y CA -1.145 56.725 58.100 -0.383 0.000 1.032 314 Y CB 1.409 39.459 38.460 -0.683 0.000 1.284 314 Y HN 0.523 nan 8.280 nan 0.000 0.466 315 V N -1.121 118.800 119.914 0.011 0.000 3.074 315 V HA 0.870 4.990 4.120 0.000 0.000 0.314 315 V C -1.339 174.791 176.094 0.059 0.000 1.117 315 V CA -1.107 61.234 62.300 0.068 0.000 1.014 315 V CB 1.834 33.707 31.823 0.083 0.000 1.057 315 V HN 0.484 nan 8.190 nan 0.000 0.438 316 V N 2.149 122.110 119.914 0.078 0.000 2.357 316 V HA 0.516 4.636 4.120 0.000 0.000 0.284 316 V C -0.165 175.962 176.094 0.055 0.000 1.018 316 V CA -0.162 62.181 62.300 0.071 0.000 0.841 316 V CB 1.172 33.043 31.823 0.079 0.000 0.991 316 V HN 1.072 nan 8.190 nan 0.000 0.437 317 E N 4.674 124.902 120.200 0.046 0.000 2.129 317 E HA 0.371 4.721 4.350 0.000 0.000 0.268 317 E C -0.639 175.979 176.600 0.031 0.000 0.900 317 E CA -0.753 55.669 56.400 0.036 0.000 0.755 317 E CB 1.098 30.817 29.700 0.031 0.000 1.117 317 E HN 0.576 nan 8.360 nan 0.000 0.410 318 Q N 3.497 123.312 119.800 0.026 0.000 2.417 318 Q HA 0.110 4.450 4.340 0.000 0.000 0.241 318 Q C -1.753 174.259 176.000 0.020 0.000 1.008 318 Q CA -1.733 54.084 55.803 0.022 0.000 0.901 318 Q CB 0.442 29.192 28.738 0.019 0.000 1.259 318 Q HN 0.499 nan 8.270 nan 0.000 0.489 319 P HA -0.161 nan 4.420 nan 0.000 0.221 319 P C 0.282 177.591 177.300 0.014 0.000 1.145 319 P CA 1.339 64.448 63.100 0.015 0.000 0.795 319 P CB 0.182 31.890 31.700 0.013 0.000 0.775 320 D N -2.146 118.262 120.400 0.014 0.000 2.349 320 D HA 0.077 4.717 4.640 0.000 0.000 0.224 320 D C 1.445 177.753 176.300 0.014 0.000 1.029 320 D CA 0.659 54.666 54.000 0.013 0.000 0.879 320 D CB -0.924 39.883 40.800 0.013 0.000 0.906 320 D HN 0.217 nan 8.370 nan 0.000 0.528 321 G N 0.192 109.002 108.800 0.016 0.000 2.175 321 G HA2 -0.319 3.641 3.960 0.000 0.000 0.244 321 G HA3 -0.319 3.641 3.960 0.000 0.000 0.244 321 G C 0.213 175.124 174.900 0.019 0.000 0.982 321 G CA 0.101 45.210 45.100 0.016 0.000 0.641 321 G HN 0.570 nan 8.290 nan 0.000 0.527 322 K N 0.945 121.357 120.400 0.020 0.000 2.297 322 K HA 0.598 4.918 4.320 0.000 0.000 0.286 322 K C 0.597 177.213 176.600 0.027 0.000 1.053 322 K CA -0.518 55.783 56.287 0.023 0.000 0.940 322 K CB 0.203 32.717 32.500 0.023 0.000 1.019 322 K HN 0.236 nan 8.250 nan 0.000 0.475 323 I N 4.841 125.429 120.570 0.030 0.000 2.325 323 I HA 0.070 4.240 4.170 0.000 0.000 0.291 323 I C 1.059 177.199 176.117 0.039 0.000 1.019 323 I CA -0.230 61.093 61.300 0.037 0.000 1.302 323 I CB 1.431 39.452 38.000 0.035 0.000 1.401 323 I HN 0.866 nan 8.210 nan 0.000 0.485 324 T N -0.119 114.457 114.554 0.036 0.000 2.975 324 T HA 0.261 4.611 4.350 0.000 0.000 0.257 324 T C 0.271 174.977 174.700 0.010 0.000 1.003 324 T CA -0.177 61.927 62.100 0.008 0.000 0.932 324 T CB 0.384 69.247 68.868 -0.008 0.000 1.087 324 T HN 0.461 nan 8.240 nan 0.000 0.512 325 D N 0.143 120.587 120.400 0.073 0.000 2.661 325 D HA 0.541 5.182 4.640 0.000 0.000 0.228 325 D C -1.919 174.521 176.300 0.234 0.000 1.183 325 D CA -0.531 53.543 54.000 0.124 0.000 0.844 325 D CB 2.868 43.737 40.800 0.115 0.000 1.555 325 D HN 0.279 nan 8.370 nan 0.000 0.453 326 F N 2.236 122.249 119.950 0.104 0.000 2.635 326 F HA 0.577 5.104 4.527 0.000 0.000 0.314 326 F C -2.132 173.815 175.800 0.244 0.000 1.119 326 F CA -0.769 57.273 58.000 0.071 0.000 1.000 326 F CB 1.341 40.380 39.000 0.065 0.000 1.278 326 F HN 0.357 nan 8.300 nan 0.000 0.446 327 F N 2.472 122.096 119.950 -0.542 0.000 2.668 327 F HA 0.870 5.397 4.527 0.000 0.000 0.309 327 F C -1.493 174.121 175.800 -0.311 0.000 1.117 327 F CA -0.613 57.112 58.000 -0.458 0.000 0.951 327 F CB 1.599 40.557 39.000 -0.070 0.000 1.323 327 F HN 0.619 nan 8.300 nan 0.000 0.451 328 S N 1.174 117.035 115.700 0.268 0.000 2.596 328 S HA 0.906 5.376 4.470 0.000 0.000 0.270 328 S C -1.503 173.531 174.600 0.723 0.000 1.155 328 S CA -0.774 57.678 58.200 0.419 0.000 0.827 328 S CB 2.322 65.758 63.200 0.394 0.000 1.130 328 S HN 1.623 nan 8.310 nan 0.000 0.467 329 F N -1.015 119.314 119.950 0.630 0.000 2.650 329 F HA 0.797 5.324 4.527 0.000 0.000 0.310 329 F C -1.356 174.697 175.800 0.423 0.000 1.112 329 F CA -1.490 56.806 58.000 0.492 0.000 0.986 329 F CB 0.304 39.637 39.000 0.554 0.000 1.285 329 F HN 0.837 nan 8.300 nan 0.000 0.440 330 Y N 0.257 120.834 120.300 0.461 0.000 2.567 330 Y HA 0.825 5.375 4.550 0.000 0.000 0.333 330 Y C -0.533 175.594 175.900 0.378 0.000 1.106 330 Y CA -1.574 56.667 58.100 0.236 0.000 1.157 330 Y CB 1.386 39.769 38.460 -0.129 0.000 1.277 330 Y HN 0.846 nan 8.280 nan 0.000 0.490 331 S N 2.260 118.269 115.700 0.515 0.000 2.475 331 S HA 0.689 5.159 4.470 0.000 0.000 0.298 331 S C -1.560 173.264 174.600 0.373 0.000 1.119 331 S CA -0.565 57.851 58.200 0.361 0.000 1.085 331 S CB 0.851 64.223 63.200 0.288 0.000 1.028 331 S HN 0.823 nan 8.310 nan 0.000 0.489 332 L N 7.053 128.396 121.223 0.201 0.000 2.549 332 L HA 0.523 4.863 4.340 0.000 0.000 0.260 332 L C -2.619 174.143 176.870 -0.181 0.000 1.109 332 L CA -1.353 53.457 54.840 -0.049 0.000 0.900 332 L CB 1.718 43.719 42.059 -0.097 0.000 1.119 332 L HN 0.500 nan 8.230 nan 0.000 0.471 333 P HA 0.224 nan 4.420 nan 0.000 0.275 333 P C -0.625 176.547 177.300 -0.213 0.000 1.266 333 P CA -0.062 62.886 63.100 -0.252 0.000 0.793 333 P CB 0.890 32.505 31.700 -0.141 0.000 1.074 334 F N -1.525 118.280 119.950 -0.241 0.000 2.575 334 F HA 0.327 4.854 4.527 0.000 0.000 0.330 334 F C 0.781 176.501 175.800 -0.133 0.000 1.056 334 F CA -0.816 57.052 58.000 -0.219 0.000 0.964 334 F CB 2.302 41.133 39.000 -0.283 0.000 1.258 334 F HN 0.051 nan 8.300 nan 0.000 0.484 335 T N 3.148 117.797 114.554 0.158 0.000 2.771 335 T HA 0.443 4.793 4.350 0.000 0.000 0.281 335 T C -0.425 174.326 174.700 0.084 0.000 0.982 335 T CA -0.405 61.745 62.100 0.082 0.000 0.978 335 T CB 0.934 69.849 68.868 0.077 0.000 0.930 335 T HN 0.109 nan 8.240 nan 0.000 0.447 336 I N 2.831 123.437 120.570 0.059 0.000 2.472 336 I HA 0.360 4.530 4.170 0.000 0.000 0.290 336 I C 1.365 177.521 176.117 0.065 0.000 1.016 336 I CA 0.193 61.541 61.300 0.079 0.000 1.348 336 I CB 0.806 38.839 38.000 0.055 0.000 1.417 336 I HN 0.633 nan 8.210 nan 0.000 0.521 337 L N 4.242 125.504 121.223 0.065 0.000 2.253 337 L HA 0.195 4.535 4.340 0.000 0.000 0.205 337 L C 1.283 178.169 176.870 0.026 0.000 1.078 337 L CA 1.249 56.107 54.840 0.031 0.000 0.805 337 L CB -1.274 40.785 42.059 0.000 0.000 0.963 337 L HN 0.774 nan 8.230 nan 0.000 0.459 338 N N -0.374 118.348 118.700 0.038 0.000 2.607 338 N HA 0.084 4.824 4.740 0.000 0.000 0.284 338 N C 0.299 175.826 175.510 0.029 0.000 1.365 338 N CA 0.068 53.132 53.050 0.024 0.000 0.862 338 N CB -0.031 38.470 38.487 0.023 0.000 1.107 338 N HN 0.600 nan 8.380 nan 0.000 0.463 339 N N -2.135 116.579 118.700 0.023 0.000 2.913 339 N HA -0.192 4.548 4.740 0.000 0.000 0.291 339 N C -0.334 175.166 175.510 -0.017 0.000 1.650 339 N CA 0.487 53.547 53.050 0.016 0.000 1.584 339 N CB 0.039 38.576 38.487 0.084 0.000 0.920 339 N HN 0.627 nan 8.380 nan 0.000 0.548 340 T N 2.526 117.052 114.554 -0.048 0.000 2.951 340 T HA -0.122 4.228 4.350 0.000 0.000 0.268 340 T C 1.684 176.313 174.700 -0.119 0.000 1.073 340 T CA 0.842 62.903 62.100 -0.064 0.000 1.134 340 T CB 0.098 68.928 68.868 -0.062 0.000 0.884 340 T HN 0.488 nan 8.240 nan 0.000 0.479 341 K N -0.037 120.247 120.400 -0.193 0.000 2.044 341 K HA 0.045 4.365 4.320 0.000 0.000 0.204 341 K C -0.402 175.870 176.600 -0.547 0.000 1.049 341 K CA 0.798 56.825 56.287 -0.434 0.000 0.945 341 K CB 0.185 32.303 32.500 -0.638 0.000 0.724 341 K HN 0.400 nan 8.250 nan 0.000 0.440 342 Y N -0.234 120.038 120.300 -0.047 0.000 2.409 342 Y HA 0.282 4.832 4.550 0.000 0.000 0.343 342 Y C 0.497 176.370 175.900 -0.045 0.000 0.973 342 Y CA -0.868 57.200 58.100 -0.054 0.000 1.064 342 Y CB 1.992 40.404 38.460 -0.080 0.000 1.207 342 Y HN -0.249 nan 8.280 nan 0.000 0.452 343 K N 0.995 121.465 120.400 0.115 0.000 2.402 343 K HA 0.214 4.534 4.320 0.000 0.000 0.204 343 K C -0.877 175.747 176.600 0.040 0.000 1.056 343 K CA 0.252 56.575 56.287 0.059 0.000 1.069 343 K CB 0.810 33.330 32.500 0.034 0.000 0.888 343 K HN 0.679 nan 8.250 nan 0.000 0.546 344 D N 0.788 121.204 120.400 0.027 0.000 2.756 344 D HA 0.255 4.895 4.640 0.000 0.000 0.226 344 D C -1.581 174.652 176.300 -0.112 0.000 1.186 344 D CA -0.631 53.353 54.000 -0.026 0.000 0.845 344 D CB 2.676 43.463 40.800 -0.021 0.000 1.610 344 D HN -0.163 nan 8.370 nan 0.000 0.465 345 L N 1.067 122.190 121.223 -0.166 0.000 2.381 345 L HA 0.558 4.898 4.340 0.000 0.000 0.274 345 L C -0.053 176.644 176.870 -0.289 0.000 0.988 345 L CA -0.227 54.432 54.840 -0.301 0.000 0.824 345 L CB 1.825 43.599 42.059 -0.475 0.000 1.263 345 L HN 0.461 nan 8.230 nan 0.000 0.410 346 G N 5.806 114.436 108.800 -0.283 0.000 2.390 346 G HA2 0.570 4.530 3.960 0.000 0.000 0.270 346 G HA3 0.570 4.530 3.960 0.000 0.000 0.270 346 G C -0.727 173.978 174.900 -0.325 0.000 1.211 346 G CA -0.248 44.700 45.100 -0.253 0.000 0.842 346 G HN 0.591 nan 8.290 nan 0.000 0.519 347 I N 1.673 122.053 120.570 -0.316 0.000 2.512 347 I HA 0.424 4.594 4.170 0.000 0.000 0.287 347 I C 0.444 176.411 176.117 -0.250 0.000 1.069 347 I CA -0.759 60.309 61.300 -0.387 0.000 1.056 347 I CB 2.429 40.066 38.000 -0.605 0.000 1.229 347 I HN 0.598 nan 8.210 nan 0.000 0.429 348 G N 4.604 113.264 108.800 -0.233 0.000 2.400 348 G HA2 0.653 4.613 3.960 0.000 0.000 0.333 348 G HA3 0.653 4.613 3.960 0.000 0.000 0.333 348 G C -1.728 172.994 174.900 -0.296 0.000 1.143 348 G CA -0.309 44.756 45.100 -0.059 0.000 0.914 348 G HN 0.388 nan 8.290 nan 0.000 0.480 349 Y N 1.125 121.207 120.300 -0.362 0.000 2.345 349 Y HA 0.315 4.865 4.550 0.000 0.000 0.331 349 Y C 0.285 175.957 175.900 -0.380 0.000 0.959 349 Y CA -0.891 56.880 58.100 -0.549 0.000 1.204 349 Y CB 1.903 39.784 38.460 -0.965 0.000 1.135 349 Y HN 0.473 nan 8.280 nan 0.000 0.477 350 L N 4.360 125.325 121.223 -0.430 0.000 2.540 350 L HA -0.063 4.277 4.340 0.000 0.000 0.276 350 L C -0.522 176.536 176.870 0.313 0.000 1.212 350 L CA 0.670 55.460 54.840 -0.083 0.000 0.893 350 L CB -0.124 41.819 42.059 -0.192 0.000 1.138 350 L HN 0.695 nan 8.230 nan 0.000 0.491 351 Y N 4.502 125.005 120.300 0.339 0.000 2.698 351 Y HA 0.382 4.932 4.550 0.000 0.000 0.185 351 Y C -0.486 175.570 175.900 0.259 0.000 1.078 351 Y CA -0.487 57.838 58.100 0.374 0.000 1.571 351 Y CB -0.187 38.659 38.460 0.643 0.000 1.086 351 Y HN 0.472 nan 8.280 nan 0.000 0.487 352 Y N 0.844 121.321 120.300 0.295 0.000 2.376 352 Y HA 0.445 4.995 4.550 0.000 0.000 0.325 352 Y C -0.841 175.085 175.900 0.043 0.000 1.199 352 Y CA -0.288 57.893 58.100 0.134 0.000 1.206 352 Y CB 0.998 39.527 38.460 0.114 0.000 1.229 352 Y HN 0.280 nan 8.280 nan 0.000 0.480 353 Y N -1.072 119.438 120.300 0.351 0.000 2.689 353 Y HA 0.901 5.451 4.550 0.000 0.000 0.333 353 Y C -1.613 174.478 175.900 0.318 0.000 1.208 353 Y CA -1.929 56.201 58.100 0.049 0.000 1.055 353 Y CB 0.881 39.379 38.460 0.064 0.000 1.304 353 Y HN 0.721 nan 8.280 nan 0.000 0.455 354 A N 0.699 123.762 122.820 0.404 0.000 2.608 354 A HA 0.786 5.106 4.320 0.000 0.000 0.292 354 A C -1.232 176.329 177.584 -0.038 0.000 1.066 354 A CA -0.124 51.921 52.037 0.013 0.000 0.676 354 A CB 1.506 20.823 19.000 0.529 0.000 1.277 354 A HN 1.445 nan 8.150 nan 0.000 0.413 355 T N -0.587 113.799 114.554 -0.279 0.000 2.885 355 T HA 0.494 4.844 4.350 0.000 0.000 0.322 355 T C -1.056 173.307 174.700 -0.562 0.000 1.387 355 T CA 0.345 62.305 62.100 -0.233 0.000 1.041 355 T CB 1.425 70.197 68.868 -0.160 0.000 1.287 355 T HN 0.960 nan 8.240 nan 0.000 0.491 356 D N 1.765 121.745 120.400 -0.700 0.000 2.340 356 D HA 0.293 4.933 4.640 0.000 0.000 0.217 356 D C 1.879 177.815 176.300 -0.606 0.000 1.081 356 D CA 0.557 53.720 54.000 -1.395 0.000 0.842 356 D CB -0.264 40.104 40.800 -0.719 0.000 0.934 356 D HN 0.591 nan 8.370 nan 0.000 0.511 357 A N 2.074 124.722 122.820 -0.288 0.000 1.909 357 A HA -0.299 4.021 4.320 0.000 0.000 0.221 357 A C 1.721 179.359 177.584 0.091 0.000 1.223 357 A CA 2.386 54.392 52.037 -0.052 0.000 0.658 357 A CB -0.747 18.256 19.000 0.005 0.000 0.831 357 A HN 0.460 nan 8.150 nan 0.000 0.462 358 D N -2.191 118.320 120.400 0.185 0.000 2.368 358 D HA 0.130 4.770 4.640 0.000 0.000 0.218 358 D C 1.107 177.701 176.300 0.491 0.000 1.112 358 D CA -0.391 53.860 54.000 0.418 0.000 0.834 358 D CB -1.017 39.998 40.800 0.358 0.000 0.953 358 D HN 0.579 nan 8.370 nan 0.000 0.505 359 F N 0.742 120.760 119.950 0.114 0.000 2.307 359 F HA -0.178 4.349 4.527 0.000 0.000 0.301 359 F C 2.515 178.287 175.800 -0.047 0.000 1.076 359 F CA 0.522 58.547 58.000 0.042 0.000 1.383 359 F CB 0.027 39.045 39.000 0.029 0.000 1.055 359 F HN 0.135 nan 8.300 nan 0.000 0.526 360 Q N 0.754 120.562 119.800 0.013 0.000 2.170 360 Q HA -0.155 4.185 4.340 0.000 0.000 0.203 360 Q C 0.052 175.810 176.000 -0.403 0.000 0.976 360 Q CA 0.966 56.583 55.803 -0.309 0.000 0.858 360 Q CB -0.000 28.362 28.738 -0.626 0.000 0.907 360 Q HN 0.253 nan 8.270 nan 0.000 0.433 361 F N -0.959 119.036 119.950 0.074 0.000 2.403 361 F HA 0.366 4.893 4.527 0.000 0.000 0.326 361 F C 1.349 177.161 175.800 0.020 0.000 1.081 361 F CA 0.043 58.068 58.000 0.041 0.000 1.041 361 F CB 0.902 39.924 39.000 0.038 0.000 1.234 361 F HN -0.205 nan 8.300 nan 0.000 0.503 362 K N 0.087 120.607 120.400 0.200 0.000 2.168 362 K HA 0.212 4.532 4.320 0.000 0.000 0.201 362 K C 0.447 177.091 176.600 0.074 0.000 1.049 362 K CA 1.098 57.439 56.287 0.090 0.000 0.974 362 K CB -1.340 31.195 32.500 0.058 0.000 0.792 362 K HN 0.804 nan 8.250 nan 0.000 0.463 363 D N 0.442 120.900 120.400 0.096 0.000 2.280 363 D HA 0.381 5.021 4.640 0.000 0.000 0.243 363 D C 0.854 177.168 176.300 0.023 0.000 1.129 363 D CA -0.162 53.877 54.000 0.065 0.000 0.848 363 D CB 0.917 41.763 40.800 0.076 0.000 1.107 363 D HN 0.417 nan 8.370 nan 0.000 0.471 364 R N 1.029 121.505 120.500 -0.040 0.000 2.091 364 R HA -0.101 4.239 4.340 0.000 0.000 0.238 364 R C 0.704 176.783 176.300 -0.369 0.000 1.136 364 R CA 1.689 57.647 56.100 -0.236 0.000 0.959 364 R CB -0.204 29.843 30.300 -0.422 0.000 0.856 364 R HN 0.609 nan 8.270 nan 0.000 0.437 365 F N 1.001 120.931 119.950 -0.034 0.000 2.797 365 F HA 0.094 4.621 4.527 0.000 0.000 0.302 365 F C 0.406 176.170 175.800 -0.059 0.000 1.130 365 F CA -0.403 57.574 58.000 -0.039 0.000 1.387 365 F CB -0.181 38.801 39.000 -0.031 0.000 1.107 365 F HN 0.022 nan 8.300 nan 0.000 0.577 366 D N 2.824 123.242 120.400 0.029 0.000 2.487 366 D HA -0.043 4.597 4.640 0.000 0.000 0.243 366 D C -1.324 174.905 176.300 -0.119 0.000 1.154 366 D CA -1.931 52.044 54.000 -0.040 0.000 0.876 366 D CB 1.030 41.780 40.800 -0.084 0.000 1.161 366 D HN -0.021 nan 8.370 nan 0.000 0.478 367 P HA -0.222 nan 4.420 nan 0.000 0.218 367 P C 0.754 177.940 177.300 -0.191 0.000 1.146 367 P CA 1.221 64.264 63.100 -0.095 0.000 0.813 367 P CB 0.229 31.900 31.700 -0.049 0.000 0.778 368 K N -0.031 120.185 120.400 -0.307 0.000 2.155 368 K HA 0.038 4.358 4.320 0.000 0.000 0.203 368 K C 2.238 178.301 176.600 -0.896 0.000 1.052 368 K CA 1.377 57.369 56.287 -0.491 0.000 0.948 368 K CB -1.288 30.924 32.500 -0.481 0.000 0.728 368 K HN 0.126 nan 8.250 nan 0.000 0.448 369 A N 0.998 123.224 122.820 -0.990 0.000 1.930 369 A HA -0.066 4.254 4.320 0.000 0.000 0.215 369 A C 2.273 179.700 177.584 -0.263 0.000 1.176 369 A CA 1.711 53.303 52.037 -0.742 0.000 0.632 369 A CB -0.856 17.917 19.000 -0.379 0.000 0.819 369 A HN 0.285 nan 8.150 nan 0.000 0.445 370 T N -0.125 114.301 114.554 -0.213 0.000 2.746 370 T HA -0.146 4.204 4.350 0.000 0.000 0.267 370 T C 1.972 176.632 174.700 -0.066 0.000 1.039 370 T CA 1.731 63.767 62.100 -0.107 0.000 1.142 370 T CB -0.160 68.667 68.868 -0.069 0.000 0.866 370 T HN 0.622 nan 8.240 nan 0.000 0.444 371 K N 1.094 121.439 120.400 -0.093 0.000 2.025 371 K HA 0.010 4.330 4.320 0.000 0.000 0.207 371 K C 2.496 179.090 176.600 -0.010 0.000 1.049 371 K CA 1.203 57.463 56.287 -0.046 0.000 0.933 371 K CB -0.314 32.153 32.500 -0.054 0.000 0.714 371 K HN 0.261 nan 8.250 nan 0.000 0.438 372 A N 1.521 124.340 122.820 -0.001 0.000 1.930 372 A HA -0.113 4.207 4.320 0.000 0.000 0.217 372 A C 2.132 179.759 177.584 0.072 0.000 1.175 372 A CA 1.064 53.148 52.037 0.078 0.000 0.627 372 A CB -0.575 18.552 19.000 0.213 0.000 0.815 372 A HN 0.409 nan 8.150 nan 0.000 0.443 373 L N -0.562 120.700 121.223 0.065 0.000 2.005 373 L HA -0.190 4.150 4.340 0.000 0.000 0.207 373 L C 2.648 179.564 176.870 0.075 0.000 1.072 373 L CA 2.281 57.172 54.840 0.086 0.000 0.744 373 L CB -0.431 41.690 42.059 0.104 0.000 0.895 373 L HN 0.527 nan 8.230 nan 0.000 0.433 374 K N -0.815 119.620 120.400 0.058 0.000 2.044 374 K HA -0.221 4.099 4.320 0.000 0.000 0.210 374 K C 1.832 178.460 176.600 0.048 0.000 1.049 374 K CA 2.261 58.587 56.287 0.064 0.000 0.927 374 K CB -0.120 32.403 32.500 0.038 0.000 0.713 374 K HN 0.304 nan 8.250 nan 0.000 0.443 375 T N 0.578 115.149 114.554 0.028 0.000 2.684 375 T HA -0.178 4.172 4.350 0.000 0.000 0.267 375 T C 1.872 176.574 174.700 0.003 0.000 1.036 375 T CA 1.729 63.836 62.100 0.012 0.000 1.148 375 T CB -0.260 68.617 68.868 0.014 0.000 0.863 375 T HN 0.234 nan 8.240 nan 0.000 0.436 376 R N 1.016 121.522 120.500 0.011 0.000 2.066 376 R HA 0.150 4.490 4.340 0.000 0.000 0.232 376 R C 2.334 178.607 176.300 -0.044 0.000 1.131 376 R CA 1.259 57.354 56.100 -0.008 0.000 0.955 376 R CB -1.040 29.261 30.300 0.000 0.000 0.851 376 R HN 0.389 nan 8.270 nan 0.000 0.432 377 L N -0.627 120.579 121.223 -0.028 0.000 2.079 377 L HA -0.263 4.077 4.340 0.000 0.000 0.210 377 L C 2.470 179.222 176.870 -0.196 0.000 1.081 377 L CA 1.360 56.134 54.840 -0.110 0.000 0.752 377 L CB -0.487 41.638 42.059 0.109 0.000 0.896 377 L HN 0.314 nan 8.230 nan 0.000 0.433 378 C N -0.088 119.179 119.300 -0.054 0.000 2.425 378 C HA -0.129 4.331 4.460 0.000 0.000 0.277 378 C C 2.626 177.559 174.990 -0.095 0.000 1.280 378 C CA 0.677 59.659 59.018 -0.059 0.000 1.744 378 C CB -0.668 27.065 27.740 -0.012 0.000 1.989 378 C HN 0.518 nan 8.230 nan 0.000 0.491 379 E N 0.527 120.679 120.200 -0.079 0.000 2.046 379 E HA -0.119 4.231 4.350 0.000 0.000 0.190 379 E C 2.106 178.660 176.600 -0.076 0.000 0.982 379 E CA 0.965 57.340 56.400 -0.043 0.000 0.800 379 E CB -0.175 29.512 29.700 -0.023 0.000 0.756 379 E HN 0.588 nan 8.360 nan 0.000 0.449 380 L N 0.866 121.995 121.223 -0.156 0.000 2.017 380 L HA -0.187 4.153 4.340 0.000 0.000 0.208 380 L C 2.332 178.832 176.870 -0.617 0.000 1.073 380 L CA 0.660 55.342 54.840 -0.264 0.000 0.745 380 L CB -0.366 41.571 42.059 -0.204 0.000 0.894 380 L HN 0.210 nan 8.230 nan 0.000 0.432 381 I N -1.246 118.939 120.570 -0.641 0.000 2.546 381 I HA -0.261 3.909 4.170 0.000 0.000 0.255 381 I C 2.407 178.305 176.117 -0.366 0.000 1.163 381 I CA 1.244 62.126 61.300 -0.697 0.000 1.457 381 I CB -1.255 36.116 38.000 -1.048 0.000 1.092 381 I HN 0.245 nan 8.210 nan 0.000 0.434 382 Y N 2.486 122.575 120.300 -0.352 0.000 2.181 382 Y HA -0.242 4.309 4.550 0.000 0.000 0.288 382 Y C 2.149 177.883 175.900 -0.276 0.000 1.146 382 Y CA 1.626 59.585 58.100 -0.235 0.000 1.164 382 Y CB -0.239 38.123 38.460 -0.163 0.000 0.982 382 Y HN 0.183 nan 8.280 nan 0.000 0.515 383 D N -0.295 119.920 120.400 -0.308 0.000 2.183 383 D HA -0.089 4.551 4.640 0.000 0.000 0.203 383 D C 2.280 178.326 176.300 -0.424 0.000 0.969 383 D CA 1.228 55.027 54.000 -0.335 0.000 0.842 383 D CB -0.507 40.209 40.800 -0.141 0.000 0.957 383 D HN 0.429 nan 8.370 nan 0.000 0.484 384 A N 0.264 122.719 122.820 -0.608 0.000 1.933 384 A HA -0.201 4.119 4.320 0.000 0.000 0.218 384 A C 2.468 179.580 177.584 -0.787 0.000 1.175 384 A CA 1.275 52.978 52.037 -0.558 0.000 0.628 384 A CB -0.930 17.723 19.000 -0.578 0.000 0.814 384 A HN 0.350 nan 8.150 nan 0.000 0.444 385 C N -0.721 118.120 119.300 -0.766 0.000 2.429 385 C HA -0.055 4.405 4.460 0.000 0.000 0.277 385 C C 2.551 177.094 174.990 -0.744 0.000 1.262 385 C CA 0.843 59.319 59.018 -0.903 0.000 1.733 385 C CB -1.343 26.054 27.740 -0.572 0.000 2.010 385 C HN 0.628 nan 8.230 nan 0.000 0.483 386 I N 0.712 120.915 120.570 -0.612 0.000 2.142 386 I HA -0.223 3.947 4.170 0.000 0.000 0.240 386 I C 2.403 178.292 176.117 -0.379 0.000 1.078 386 I CA 1.659 62.678 61.300 -0.469 0.000 1.343 386 I CB -0.493 37.255 38.000 -0.419 0.000 1.046 386 I HN 0.300 nan 8.210 nan 0.000 0.405 387 L N 0.543 121.558 121.223 -0.345 0.000 2.079 387 L HA -0.222 4.118 4.340 0.000 0.000 0.210 387 L C 2.823 179.562 176.870 -0.217 0.000 1.081 387 L CA 1.392 56.117 54.840 -0.192 0.000 0.752 387 L CB -0.771 41.194 42.059 -0.157 0.000 0.896 387 L HN 0.259 nan 8.230 nan 0.000 0.433 388 A N 0.071 122.515 122.820 -0.627 0.000 1.877 388 A HA -0.251 4.069 4.320 0.000 0.000 0.216 388 A C 2.417 179.673 177.584 -0.548 0.000 1.186 388 A CA 1.966 53.451 52.037 -0.920 0.000 0.620 388 A CB -0.459 17.516 19.000 -1.708 0.000 0.822 388 A HN 0.337 nan 8.150 nan 0.000 0.443 389 K N -0.514 119.587 120.400 -0.499 0.000 2.148 389 K HA -0.159 4.161 4.320 0.000 0.000 0.204 389 K C 1.339 177.803 176.600 -0.227 0.000 1.050 389 K CA 1.488 57.571 56.287 -0.340 0.000 0.942 389 K CB -0.172 32.138 32.500 -0.317 0.000 0.724 389 K HN 0.397 nan 8.250 nan 0.000 0.446 390 N N 0.547 119.129 118.700 -0.198 0.000 2.396 390 N HA -0.074 4.666 4.740 0.000 0.000 0.180 390 N C 1.086 176.564 175.510 -0.053 0.000 1.028 390 N CA 1.020 54.006 53.050 -0.106 0.000 0.893 390 N CB 0.009 38.450 38.487 -0.078 0.000 0.967 390 N HN 0.242 nan 8.380 nan 0.000 0.440 391 A N 0.436 123.215 122.820 -0.070 0.000 2.278 391 A HA 0.104 4.424 4.320 0.000 0.000 0.212 391 A C 0.231 177.779 177.584 -0.061 0.000 1.213 391 A CA -0.125 51.910 52.037 -0.004 0.000 0.840 391 A CB -0.161 18.814 19.000 -0.042 0.000 0.866 391 A HN 0.223 nan 8.150 nan 0.000 0.489 392 N N -0.974 117.659 118.700 -0.111 0.000 2.818 392 N HA -0.112 4.628 4.740 0.000 0.000 0.250 392 N C -0.384 175.023 175.510 -0.171 0.000 1.108 392 N CA 0.999 53.977 53.050 -0.121 0.000 0.745 392 N CB -1.413 37.032 38.487 -0.070 0.000 1.104 392 N HN 0.437 nan 8.380 nan 0.000 0.557 393 M N 0.346 119.804 119.600 -0.238 0.000 2.235 393 M HA 0.157 4.637 4.480 0.000 0.000 0.351 393 M C 1.213 177.346 176.300 -0.278 0.000 1.178 393 M CA 0.240 55.376 55.300 -0.274 0.000 1.143 393 M CB 0.582 32.965 32.600 -0.361 0.000 1.530 393 M HN -0.087 nan 8.290 nan 0.000 0.461 394 D N 0.829 121.058 120.400 -0.284 0.000 2.366 394 D HA 0.159 4.799 4.640 0.000 0.000 0.205 394 D C -0.042 176.094 176.300 -0.273 0.000 1.022 394 D CA 0.580 54.408 54.000 -0.286 0.000 0.868 394 D CB 1.117 41.716 40.800 -0.335 0.000 0.953 394 D HN 0.321 nan 8.370 nan 0.000 0.514 395 V N 0.297 120.046 119.914 -0.276 0.000 3.048 395 V HA 0.421 4.541 4.120 0.000 0.000 0.303 395 V C -2.080 173.920 176.094 -0.158 0.000 1.214 395 V CA -0.882 61.283 62.300 -0.225 0.000 0.984 395 V CB 2.805 34.479 31.823 -0.247 0.000 1.054 395 V HN -0.183 nan 8.190 nan 0.000 0.430 396 F N 4.977 124.714 119.950 -0.355 0.000 2.449 396 F HA 0.604 5.131 4.527 0.000 0.000 0.342 396 F C 0.117 175.813 175.800 -0.174 0.000 1.127 396 F CA -0.803 56.993 58.000 -0.341 0.000 0.975 396 F CB 1.508 40.275 39.000 -0.390 0.000 1.146 396 F HN 0.612 nan 8.300 nan 0.000 0.444 397 N N 3.317 121.776 118.700 -0.402 0.000 2.443 397 N HA 0.829 5.569 4.740 0.000 0.000 0.295 397 N C -1.370 174.028 175.510 -0.187 0.000 1.076 397 N CA -0.703 52.197 53.050 -0.250 0.000 0.919 397 N CB 1.681 39.896 38.487 -0.454 0.000 1.176 397 N HN 0.633 nan 8.380 nan 0.000 0.487 398 A N 1.646 124.478 122.820 0.019 0.000 2.566 398 A HA 0.497 4.817 4.320 0.000 0.000 0.297 398 A C -1.069 176.521 177.584 0.009 0.000 1.059 398 A CA -0.601 51.435 52.037 -0.002 0.000 0.691 398 A CB 0.856 19.772 19.000 -0.140 0.000 1.282 398 A HN 0.518 nan 8.150 nan 0.000 0.401 399 L N 0.440 121.672 121.223 0.014 0.000 2.448 399 L HA 0.485 4.825 4.340 0.000 0.000 0.258 399 L C 1.692 178.507 176.870 -0.092 0.000 1.104 399 L CA -0.086 54.723 54.840 -0.052 0.000 0.800 399 L CB 1.180 43.227 42.059 -0.020 0.000 1.241 399 L HN 0.906 nan 8.230 nan 0.000 0.472 400 T N -3.706 110.788 114.554 -0.099 0.000 3.272 400 T HA 0.095 4.445 4.350 0.000 0.000 0.250 400 T C 0.615 175.249 174.700 -0.109 0.000 1.082 400 T CA -0.289 61.743 62.100 -0.112 0.000 0.968 400 T CB -0.584 68.243 68.868 -0.069 0.000 1.015 400 T HN 0.576 nan 8.240 nan 0.000 0.563 401 S N 0.670 116.305 115.700 -0.109 0.000 2.641 401 S HA 0.446 4.916 4.470 0.000 0.000 0.261 401 S C 0.447 174.937 174.600 -0.183 0.000 1.257 401 S CA -0.779 57.319 58.200 -0.169 0.000 0.983 401 S CB 0.621 63.714 63.200 -0.179 0.000 0.990 401 S HN 0.617 nan 8.310 nan 0.000 0.572 402 Q N -0.267 119.312 119.800 -0.368 0.000 1.362 402 Q HA -0.222 4.118 4.340 0.000 0.000 0.377 402 Q C -0.297 175.758 176.000 0.092 0.000 0.972 402 Q CA 1.580 57.109 55.803 -0.456 0.000 0.658 402 Q CB -1.153 27.388 28.738 -0.330 0.000 4.537 402 Q HN 0.848 nan 8.270 nan 0.000 0.581 403 D N -0.116 120.498 120.400 0.357 0.000 2.342 403 D HA 0.135 4.775 4.640 0.000 0.000 0.221 403 D C 0.732 177.037 176.300 0.009 0.000 1.101 403 D CA 0.166 54.346 54.000 0.299 0.000 0.837 403 D CB -0.375 40.724 40.800 0.498 0.000 0.938 403 D HN 0.301 nan 8.370 nan 0.000 0.508 404 N N 0.207 118.822 118.700 -0.141 0.000 2.091 404 N HA -0.194 4.546 4.740 0.000 0.000 0.193 404 N C 1.720 176.593 175.510 -1.061 0.000 1.021 404 N CA 1.294 53.824 53.050 -0.866 0.000 0.862 404 N CB -0.055 38.159 38.487 -0.456 0.000 1.018 404 N HN 0.029 nan 8.380 nan 0.000 0.429 405 T N 1.264 115.533 114.554 -0.474 0.000 2.946 405 T HA -0.044 4.306 4.350 0.000 0.000 0.271 405 T C 1.765 176.291 174.700 -0.290 0.000 1.104 405 T CA 0.549 62.454 62.100 -0.326 0.000 1.114 405 T CB -0.141 68.642 68.868 -0.142 0.000 0.867 405 T HN 0.175 nan 8.240 nan 0.000 0.513 406 L N 0.058 121.098 121.223 -0.305 0.000 2.141 406 L HA 0.025 4.365 4.340 0.000 0.000 0.209 406 L C 1.980 178.805 176.870 -0.076 0.000 1.094 406 L CA 1.300 56.063 54.840 -0.128 0.000 0.763 406 L CB -0.370 41.678 42.059 -0.018 0.000 0.908 406 L HN 0.493 nan 8.230 nan 0.000 0.437 407 F N -4.617 115.294 119.950 -0.064 0.000 2.752 407 F HA 0.244 4.771 4.527 0.000 0.000 0.310 407 F C 1.699 177.457 175.800 -0.070 0.000 1.097 407 F CA -0.468 57.486 58.000 -0.076 0.000 1.238 407 F CB -0.727 38.202 39.000 -0.118 0.000 1.061 407 F HN -0.274 nan 8.300 nan 0.000 0.591 408 L N 1.815 122.910 121.223 -0.214 0.000 1.976 408 L HA -0.254 4.086 4.340 0.000 0.000 0.223 408 L C 2.136 179.122 176.870 0.193 0.000 1.081 408 L CA 1.985 56.784 54.840 -0.069 0.000 0.784 408 L CB -1.198 40.721 42.059 -0.233 0.000 0.896 408 L HN 0.188 nan 8.230 nan 0.000 0.438 409 D N -0.760 119.692 120.400 0.087 0.000 2.097 409 D HA -0.177 4.463 4.640 0.000 0.000 0.195 409 D C 1.837 178.209 176.300 0.120 0.000 0.989 409 D CA 1.460 55.520 54.000 0.102 0.000 0.827 409 D CB -0.164 40.665 40.800 0.048 0.000 0.966 409 D HN 0.371 nan 8.370 nan 0.000 0.456 410 D N -0.303 120.161 120.400 0.108 0.000 2.182 410 D HA -0.104 4.536 4.640 0.000 0.000 0.201 410 D C 1.453 177.823 176.300 0.117 0.000 0.986 410 D CA 0.416 54.467 54.000 0.085 0.000 0.847 410 D CB 0.020 40.857 40.800 0.062 0.000 0.942 410 D HN 0.065 nan 8.370 nan 0.000 0.467 411 L N -0.504 120.865 121.223 0.243 0.000 2.611 411 L HA 0.213 4.553 4.340 0.000 0.000 0.229 411 L C 1.300 178.328 176.870 0.263 0.000 1.137 411 L CA 0.407 55.432 54.840 0.308 0.000 0.901 411 L CB -1.027 41.344 42.059 0.521 0.000 1.098 411 L HN 0.127 nan 8.230 nan 0.000 0.456 412 K N -1.127 119.399 120.400 0.210 0.000 3.192 412 K HA -0.260 4.060 4.320 0.000 0.000 0.278 412 K C 0.123 176.766 176.600 0.072 0.000 1.164 412 K CA 1.221 57.570 56.287 0.103 0.000 0.816 412 K CB -3.354 29.154 32.500 0.013 0.000 1.256 412 K HN 0.175 nan 8.250 nan 0.000 0.497 413 F N 1.242 121.232 119.950 0.067 0.000 2.434 413 F HA 0.477 5.004 4.527 0.000 0.000 0.358 413 F C 1.614 177.429 175.800 0.025 0.000 1.136 413 F CA -0.001 58.030 58.000 0.052 0.000 1.157 413 F CB 1.195 40.229 39.000 0.057 0.000 1.167 413 F HN 0.380 nan 8.300 nan 0.000 0.539 414 G N 5.058 113.931 108.800 0.123 0.000 2.415 414 G HA2 0.369 4.329 3.960 0.000 0.000 0.269 414 G HA3 0.369 4.329 3.960 0.000 0.000 0.269 414 G C -2.629 172.320 174.900 0.081 0.000 1.209 414 G CA -1.497 43.661 45.100 0.097 0.000 0.835 414 G HN 0.327 nan 8.290 nan 0.000 0.534 415 P HA 0.088 nan 4.420 nan 0.000 0.262 415 P C 0.537 177.868 177.300 0.052 0.000 1.199 415 P CA 0.250 63.368 63.100 0.030 0.000 0.763 415 P CB 1.071 32.795 31.700 0.040 0.000 0.790 416 G N 2.612 111.419 108.800 0.011 0.000 2.613 416 G HA2 0.247 4.207 3.960 0.000 0.000 0.303 416 G HA3 0.247 4.207 3.960 0.000 0.000 0.303 416 G C -0.831 174.097 174.900 0.047 0.000 1.312 416 G CA -0.392 44.798 45.100 0.150 0.000 1.036 416 G HN 0.345 nan 8.290 nan 0.000 0.513 417 D N -0.539 119.918 120.400 0.095 0.000 2.255 417 D HA 0.522 5.162 4.640 0.000 0.000 0.249 417 D C 0.723 177.042 176.300 0.031 0.000 1.078 417 D CA 1.347 55.370 54.000 0.039 0.000 0.896 417 D CB 1.219 42.052 40.800 0.055 0.000 1.194 417 D HN 0.959 nan 8.370 nan 0.000 0.429 418 G N 0.969 109.771 108.800 0.002 0.000 2.690 418 G HA2 -0.066 3.894 3.960 0.000 0.000 0.686 418 G HA3 -0.066 3.894 3.960 0.000 0.000 0.686 418 G C -1.068 173.763 174.900 -0.116 0.000 1.277 418 G CA -0.809 44.380 45.100 0.149 0.000 0.799 418 G HN 0.348 nan 8.290 nan 0.000 0.613 419 F N -0.666 119.472 119.950 0.314 0.000 2.629 419 F HA 0.797 5.324 4.527 0.000 0.000 0.316 419 F C 0.073 175.940 175.800 0.112 0.000 1.081 419 F CA -1.118 56.969 58.000 0.146 0.000 0.954 419 F CB 2.173 41.228 39.000 0.092 0.000 1.337 419 F HN 0.571 nan 8.300 nan 0.000 0.474 420 L N 2.029 123.303 121.223 0.085 0.000 2.349 420 L HA 0.531 4.871 4.340 0.000 0.000 0.278 420 L C -1.227 175.604 176.870 -0.064 0.000 0.996 420 L CA -0.363 54.452 54.840 -0.043 0.000 0.825 420 L CB 1.286 43.171 42.059 -0.291 0.000 1.243 420 L HN 0.553 nan 8.230 nan 0.000 0.412 421 N N 3.974 122.604 118.700 -0.117 0.000 2.487 421 N HA 0.602 5.342 4.740 0.000 0.000 0.292 421 N C -1.487 173.667 175.510 -0.593 0.000 1.108 421 N CA -0.235 52.669 53.050 -0.242 0.000 0.956 421 N CB 1.046 39.392 38.487 -0.235 0.000 1.176 421 N HN 0.322 nan 8.380 nan 0.000 0.484 422 F N 1.563 121.159 119.950 -0.590 0.000 2.458 422 F HA 0.463 4.990 4.527 0.000 0.000 0.336 422 F C -0.639 174.666 175.800 -0.825 0.000 1.114 422 F CA -0.544 57.155 58.000 -0.503 0.000 0.987 422 F CB 0.820 39.662 39.000 -0.263 0.000 1.130 422 F HN 0.347 nan 8.300 nan 0.000 0.458 423 Y N 2.574 122.665 120.300 -0.348 0.000 2.512 423 Y HA 0.682 5.233 4.550 0.000 0.000 0.348 423 Y C -0.787 174.862 175.900 -0.418 0.000 0.990 423 Y CA -1.162 56.597 58.100 -0.567 0.000 1.033 423 Y CB 1.849 39.554 38.460 -1.259 0.000 1.259 423 Y HN 0.288 nan 8.280 nan 0.000 0.461 424 L N 3.321 124.568 121.223 0.040 0.000 2.319 424 L HA 0.381 4.721 4.340 0.000 0.000 0.281 424 L C -0.935 176.180 176.870 0.408 0.000 1.005 424 L CA -0.633 54.341 54.840 0.223 0.000 0.828 424 L CB 1.227 43.402 42.059 0.193 0.000 1.227 424 L HN 0.536 nan 8.230 nan 0.000 0.415 425 F N 4.347 124.565 119.950 0.446 0.000 2.443 425 F HA 0.116 4.643 4.527 0.000 0.000 0.353 425 F C 1.508 177.524 175.800 0.360 0.000 1.101 425 F CA 0.337 58.590 58.000 0.421 0.000 1.226 425 F CB 0.278 39.495 39.000 0.362 0.000 1.140 425 F HN 0.731 nan 8.300 nan 0.000 0.557 426 N N 4.143 122.651 118.700 -0.320 0.000 2.708 426 N HA -0.329 4.411 4.740 0.000 0.000 0.249 426 N C -1.581 174.102 175.510 0.289 0.000 1.097 426 N CA 0.457 53.437 53.050 -0.118 0.000 0.710 426 N CB -0.973 37.453 38.487 -0.103 0.000 1.032 426 N HN 0.660 nan 8.380 nan 0.000 0.551 427 Y N 0.127 120.506 120.300 0.132 0.000 2.362 427 Y HA 0.362 4.912 4.550 0.000 0.000 0.326 427 Y C -0.481 175.443 175.900 0.040 0.000 1.083 427 Y CA -0.933 57.245 58.100 0.130 0.000 1.073 427 Y CB 1.063 39.604 38.460 0.135 0.000 1.211 427 Y HN 0.084 nan 8.280 nan 0.000 0.433 428 R N 4.220 124.608 120.500 -0.186 0.000 2.221 428 R HA 0.844 5.184 4.340 0.000 0.000 0.327 428 R C -1.488 174.811 176.300 -0.002 0.000 1.033 428 R CA -0.203 55.845 56.100 -0.087 0.000 0.887 428 R CB 0.528 30.737 30.300 -0.151 0.000 1.057 428 R HN 0.716 nan 8.270 nan 0.000 0.455 429 A N 4.308 127.183 122.820 0.091 0.000 2.520 429 A HA 0.371 4.691 4.320 0.000 0.000 0.298 429 A C -1.143 176.470 177.584 0.049 0.000 1.051 429 A CA -0.968 51.140 52.037 0.118 0.000 0.690 429 A CB 1.326 20.453 19.000 0.212 0.000 1.281 429 A HN 0.738 nan 8.150 nan 0.000 0.402 430 K N 2.439 122.859 120.400 0.034 0.000 2.414 430 K HA 0.294 4.614 4.320 0.000 0.000 0.272 430 K C -2.219 174.382 176.600 0.002 0.000 0.993 430 K CA -1.130 55.163 56.287 0.011 0.000 0.964 430 K CB 0.226 32.730 32.500 0.007 0.000 0.925 430 K HN 0.522 nan 8.250 nan 0.000 0.487 431 P HA -0.053 nan 4.420 nan 0.000 0.265 431 P C -0.599 176.684 177.300 -0.028 0.000 1.187 431 P CA 0.696 63.783 63.100 -0.021 0.000 0.766 431 P CB 0.421 32.111 31.700 -0.017 0.000 0.820 432 I N 2.272 122.813 120.570 -0.048 0.000 2.404 432 I HA 0.150 4.320 4.170 0.000 0.000 0.293 432 I C 1.004 177.081 176.117 -0.066 0.000 0.992 432 I CA -0.782 60.485 61.300 -0.055 0.000 1.149 432 I CB 1.685 39.637 38.000 -0.081 0.000 1.315 432 I HN 0.319 nan 8.210 nan 0.000 0.446 433 T N 1.862 116.392 114.554 -0.040 0.000 2.891 433 T HA 0.011 4.362 4.350 0.000 0.000 0.296 433 T C 1.078 175.742 174.700 -0.060 0.000 1.025 433 T CA -0.127 61.954 62.100 -0.033 0.000 1.149 433 T CB 0.792 69.660 68.868 0.000 0.000 1.007 433 T HN 0.899 nan 8.240 nan 0.000 0.528 434 G N 0.639 109.409 108.800 -0.050 0.000 3.126 434 G HA2 0.477 4.437 3.960 0.000 0.000 0.224 434 G HA3 0.477 4.437 3.960 0.000 0.000 0.224 434 G C 1.086 175.964 174.900 -0.036 0.000 1.142 434 G CA -0.102 44.959 45.100 -0.064 0.000 0.759 434 G HN 1.847 nan 8.290 nan 0.000 0.550 435 G N -0.248 108.542 108.800 -0.016 0.000 2.149 435 G HA2 -0.218 3.742 3.960 0.000 0.000 0.235 435 G HA3 -0.218 3.742 3.960 0.000 0.000 0.235 435 G C -0.013 174.891 174.900 0.006 0.000 1.018 435 G CA 0.304 45.400 45.100 -0.008 0.000 0.728 435 G HN 0.530 nan 8.290 nan 0.000 0.508 436 L N -0.731 120.503 121.223 0.019 0.000 2.388 436 L HA 0.494 4.834 4.340 0.000 0.000 0.264 436 L C 0.249 177.134 176.870 0.025 0.000 0.998 436 L CA -1.123 53.741 54.840 0.040 0.000 0.817 436 L CB 1.940 44.047 42.059 0.081 0.000 1.338 436 L HN 0.158 nan 8.230 nan 0.000 0.414 437 N N 2.214 120.931 118.700 0.029 0.000 2.476 437 N HA 0.283 5.023 4.740 0.000 0.000 0.275 437 N C -1.739 173.780 175.510 0.016 0.000 1.190 437 N CA -1.310 51.750 53.050 0.017 0.000 0.977 437 N CB 1.055 39.553 38.487 0.018 0.000 1.200 437 N HN 0.427 nan 8.380 nan 0.000 0.515 438 P HA -0.189 nan 4.420 nan 0.000 0.218 438 P C 0.129 177.429 177.300 0.001 0.000 1.146 438 P CA 1.403 64.500 63.100 -0.005 0.000 0.813 438 P CB 0.005 31.700 31.700 -0.009 0.000 0.778 439 D N -1.550 118.861 120.400 0.018 0.000 2.319 439 D HA -0.051 4.590 4.640 0.000 0.000 0.230 439 D C 0.273 176.610 176.300 0.060 0.000 1.094 439 D CA -0.396 53.622 54.000 0.030 0.000 0.856 439 D CB -1.015 39.803 40.800 0.030 0.000 0.915 439 D HN -0.059 nan 8.370 nan 0.000 0.517 440 N N -0.579 118.164 118.700 0.071 0.000 2.878 440 N HA -0.171 4.569 4.740 0.000 0.000 0.247 440 N C -0.509 175.088 175.510 0.144 0.000 1.021 440 N CA 1.107 54.248 53.050 0.153 0.000 0.873 440 N CB -1.968 36.667 38.487 0.248 0.000 1.128 440 N HN 0.580 nan 8.380 nan 0.000 0.571 441 S N -0.296 115.455 115.700 0.086 0.000 2.632 441 S HA 0.489 4.959 4.470 0.000 0.000 0.271 441 S C 0.337 174.966 174.600 0.048 0.000 1.260 441 S CA -0.837 57.401 58.200 0.064 0.000 1.010 441 S CB 1.566 64.793 63.200 0.046 0.000 0.965 441 S HN 0.130 nan 8.310 nan 0.000 0.534 442 N N 2.138 120.856 118.700 0.029 0.000 2.458 442 N HA 0.074 4.814 4.740 0.000 0.000 0.258 442 N C -0.768 174.746 175.510 0.006 0.000 1.219 442 N CA 0.201 53.255 53.050 0.006 0.000 0.902 442 N CB 0.199 38.673 38.487 -0.021 0.000 1.076 442 N HN 0.727 nan 8.380 nan 0.000 0.455 443 D N 2.203 122.605 120.400 0.003 0.000 2.500 443 D HA 0.094 4.734 4.640 0.000 0.000 0.219 443 D C 1.191 177.499 176.300 0.014 0.000 1.137 443 D CA -0.623 53.384 54.000 0.011 0.000 0.946 443 D CB 0.028 40.837 40.800 0.015 0.000 1.022 443 D HN 0.468 nan 8.370 nan 0.000 0.518 444 I N 1.275 121.851 120.570 0.009 0.000 2.756 444 I HA -0.013 4.157 4.170 0.000 0.000 0.262 444 I C 2.057 178.204 176.117 0.050 0.000 1.225 444 I CA 1.145 62.452 61.300 0.011 0.000 1.472 444 I CB -0.810 37.191 38.000 0.003 0.000 1.094 444 I HN 0.140 nan 8.210 nan 0.000 0.454 445 K N 1.482 121.915 120.400 0.055 0.000 1.980 445 K HA 0.121 4.441 4.320 0.000 0.000 0.208 445 K C 2.273 178.976 176.600 0.172 0.000 1.043 445 K CA 1.404 57.741 56.287 0.084 0.000 0.938 445 K CB -0.900 31.619 32.500 0.031 0.000 0.724 445 K HN 0.368 nan 8.250 nan 0.000 0.438 446 R N -0.299 120.269 120.500 0.114 0.000 2.210 446 R HA 0.171 4.511 4.340 0.000 0.000 0.203 446 R C 0.565 177.070 176.300 0.341 0.000 1.010 446 R CA 0.339 56.532 56.100 0.154 0.000 1.008 446 R CB -0.136 30.143 30.300 -0.035 0.000 0.923 446 R HN 0.546 nan 8.270 nan 0.000 0.469 447 R N -0.542 120.072 120.500 0.188 0.000 3.860 447 R HA -0.217 4.123 4.340 0.000 0.000 0.460 447 R C 0.101 176.473 176.300 0.120 0.000 0.241 447 R CA 1.427 57.606 56.100 0.131 0.000 1.452 447 R CB -1.436 28.956 30.300 0.153 0.000 1.021 447 R HN 0.277 nan 8.270 nan 0.000 0.555 448 S N -1.068 114.705 115.700 0.123 0.000 2.570 448 S HA 0.449 4.920 4.470 0.000 0.000 0.286 448 S C -0.401 174.301 174.600 0.169 0.000 1.099 448 S CA -0.663 57.580 58.200 0.072 0.000 0.913 448 S CB 1.787 64.954 63.200 -0.057 0.000 1.085 448 S HN 0.498 nan 8.310 nan 0.000 0.480 449 N N 1.242 120.008 118.700 0.110 0.000 2.235 449 N HA 0.206 4.946 4.740 0.000 0.000 0.209 449 N C -0.924 174.610 175.510 0.041 0.000 1.122 449 N CA -0.058 53.110 53.050 0.196 0.000 0.845 449 N CB 0.706 39.262 38.487 0.116 0.000 1.004 449 N HN 0.256 nan 8.380 nan 0.000 0.499 450 V N 0.932 120.737 119.914 -0.183 0.000 2.368 450 V HA 0.239 4.359 4.120 0.000 0.000 0.266 450 V C 1.210 176.978 176.094 -0.544 0.000 1.045 450 V CA -0.112 61.964 62.300 -0.373 0.000 0.899 450 V CB 1.019 32.487 31.823 -0.591 0.000 1.006 450 V HN 0.276 nan 8.190 nan 0.000 0.470 451 G N 4.128 112.676 108.800 -0.421 0.000 2.595 451 G HA2 0.086 4.046 3.960 0.000 0.000 0.213 451 G HA3 0.086 4.046 3.960 0.000 0.000 0.213 451 G C 0.632 175.478 174.900 -0.089 0.000 1.141 451 G CA 0.596 45.373 45.100 -0.539 0.000 0.806 451 G HN 0.697 nan 8.290 nan 0.000 0.530 452 V N -0.404 119.530 119.914 0.034 0.000 2.775 452 V HA 0.616 4.736 4.120 0.000 0.000 0.299 452 V C -0.264 175.918 176.094 0.147 0.000 1.062 452 V CA -1.032 61.422 62.300 0.256 0.000 1.063 452 V CB 1.552 33.534 31.823 0.266 0.000 0.994 452 V HN -0.087 nan 8.190 nan 0.000 0.483 453 V N 5.956 125.946 119.914 0.126 0.000 2.376 453 V HA 0.452 4.572 4.120 0.000 0.000 0.287 453 V C 0.127 176.447 176.094 0.376 0.000 1.015 453 V CA -0.501 61.867 62.300 0.113 0.000 0.834 453 V CB 1.337 33.031 31.823 -0.215 0.000 1.001 453 V HN 0.874 nan 8.190 nan 0.000 0.428 454 M N 4.639 124.467 119.600 0.381 0.000 2.314 454 M HA 0.536 5.016 4.480 0.000 0.000 0.342 454 M C -0.056 176.438 176.300 0.324 0.000 1.171 454 M CA -0.310 55.182 55.300 0.320 0.000 1.098 454 M CB 1.699 34.419 32.600 0.200 0.000 1.559 454 M HN 0.425 nan 8.290 nan 0.000 0.459 455 L N 0.000 121.362 121.223 0.231 0.000 2.949 455 L HA 0.000 4.340 4.340 0.000 0.000 0.249 455 L CA 0.000 54.954 54.840 0.189 0.000 0.813 455 L CB 0.000 42.144 42.059 0.142 0.000 0.961 455 L HN 0.000 nan 8.230 nan 0.000 0.502