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 2quj_1_B DATA FIRST_RESID 94 DATA SEQUENCE SAKGIDYDKL IVRFGSSKID KELINRIERA TGQRPHHFLR RGIFFSHRDM DATA SEQUENCE NQVLDAYENK KPFYLYTGRG PSSEAMHVGH LIPFIFTKWL QDVFNVPLVI DATA SEQUENCE QMTDDEKYLW KDLTLDQAYS YAVENAKDII ACGFDINKTF IFSDLDYMGM DATA SEQUENCE SSGFYKNVVK IQKHVTFNQV KGIFGFTDSD CIGKISFPAI QAAPSFSNSF DATA SEQUENCE PQIFRDRTDI QCLIPCAIDQ DPYFRMTRDV APRIGYPKPA LLHSTFFPAL DATA SEQUENCE QGAQTKMSAS DPNSSIFLTD TAKQIKTKVN KHAFSGGRDT IEEHRQFGGN DATA SEQUENCE CDVDVSFMYL TFFLEDDDKL EQIRKDYTSG AMLTGELKKA LIEVLQPLIA DATA SEQUENCE EHQARRKEVT DEIVKEFMTP RKLSFDFQ 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 94 S HA 0.000 nan 4.470 nan 0.000 0.327 94 S C 0.000 174.515 174.600 -0.142 0.000 1.055 94 S CA 0.000 58.130 58.200 -0.117 0.000 1.107 94 S CB 0.000 63.134 63.200 -0.110 0.000 0.593 95 A N 3.847 126.581 122.820 -0.143 0.000 2.168 95 A HA 0.141 4.461 4.320 -0.000 0.000 0.215 95 A C 1.584 179.094 177.584 -0.123 0.000 1.152 95 A CA 0.900 52.821 52.037 -0.193 0.000 0.716 95 A CB -0.318 18.560 19.000 -0.202 0.000 0.794 95 A HN 0.767 nan 8.150 nan 0.000 0.465 96 K N -0.622 119.728 120.400 -0.085 0.000 2.525 96 K HA 0.283 4.603 4.320 -0.000 0.000 0.192 96 K C 0.916 177.476 176.600 -0.066 0.000 1.029 96 K CA 0.388 56.645 56.287 -0.050 0.000 1.029 96 K CB -0.168 32.306 32.500 -0.044 0.000 0.814 96 K HN 0.625 nan 8.250 nan 0.000 0.503 97 G N 1.829 110.564 108.800 -0.108 0.000 2.610 97 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.304 97 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.304 97 G C -0.309 174.456 174.900 -0.224 0.000 1.309 97 G CA -0.432 44.593 45.100 -0.126 0.000 0.906 97 G HN 0.263 nan 8.290 nan 0.000 0.521 98 I N -1.581 118.767 120.570 -0.371 0.000 2.886 98 I HA 0.623 4.793 4.170 -0.000 0.000 0.299 98 I C -0.117 175.605 176.117 -0.659 0.000 1.044 98 I CA -0.554 60.454 61.300 -0.486 0.000 1.310 98 I CB 1.471 39.174 38.000 -0.496 0.000 1.441 98 I HN 0.474 nan 8.210 nan 0.000 0.578 99 D N 3.622 123.753 120.400 -0.448 0.000 2.374 99 D HA 0.079 4.719 4.640 -0.000 0.000 0.240 99 D C 0.290 176.370 176.300 -0.368 0.000 1.229 99 D CA 0.094 53.896 54.000 -0.331 0.000 0.895 99 D CB 0.373 41.062 40.800 -0.185 0.000 1.046 99 D HN 0.572 nan 8.370 nan 0.000 0.498 100 Y N 1.741 121.925 120.300 -0.193 0.000 2.337 100 Y HA -0.074 4.476 4.550 -0.000 0.000 0.293 100 Y C 2.084 177.964 175.900 -0.034 0.000 1.123 100 Y CA 0.362 58.322 58.100 -0.232 0.000 1.201 100 Y CB 0.105 38.150 38.460 -0.692 0.000 1.011 100 Y HN 0.393 nan 8.280 nan 0.000 0.545 101 D N 0.299 120.755 120.400 0.094 0.000 2.117 101 D HA -0.156 4.484 4.640 -0.000 0.000 0.197 101 D C 1.790 178.121 176.300 0.053 0.000 0.987 101 D CA 1.316 55.375 54.000 0.098 0.000 0.829 101 D CB -0.022 40.811 40.800 0.054 0.000 0.961 101 D HN 0.367 nan 8.370 nan 0.000 0.460 102 K N 0.118 120.514 120.400 -0.007 0.000 2.155 102 K HA -0.074 4.246 4.320 -0.000 0.000 0.203 102 K C 2.084 178.649 176.600 -0.058 0.000 1.052 102 K CA 0.097 56.365 56.287 -0.031 0.000 0.948 102 K CB -0.053 32.411 32.500 -0.061 0.000 0.728 102 K HN 0.010 nan 8.250 nan 0.000 0.448 103 L N 1.805 122.968 121.223 -0.101 0.000 2.083 103 L HA -0.146 4.194 4.340 -0.000 0.000 0.209 103 L C 1.888 178.637 176.870 -0.201 0.000 1.083 103 L CA 1.476 56.162 54.840 -0.258 0.000 0.752 103 L CB -0.227 41.686 42.059 -0.244 0.000 0.899 103 L HN 0.131 nan 8.230 nan 0.000 0.433 104 I N -1.821 118.759 120.570 0.017 0.000 2.127 104 I HA -0.317 3.853 4.170 -0.000 0.000 0.241 104 I C 2.319 178.481 176.117 0.075 0.000 1.075 104 I CA 1.421 62.761 61.300 0.067 0.000 1.334 104 I CB -0.434 37.636 38.000 0.116 0.000 1.040 104 I HN 0.077 nan 8.210 nan 0.000 0.405 105 V N 1.589 121.535 119.914 0.054 0.000 2.255 105 V HA -0.294 3.826 4.120 -0.000 0.000 0.247 105 V C 2.454 178.595 176.094 0.078 0.000 1.051 105 V CA 2.466 64.799 62.300 0.054 0.000 1.018 105 V CB -0.925 30.918 31.823 0.033 0.000 0.641 105 V HN 0.556 nan 8.190 nan 0.000 0.445 106 R N -1.034 119.513 120.500 0.079 0.000 2.339 106 R HA -0.021 4.319 4.340 -0.000 0.000 0.199 106 R C 1.605 178.095 176.300 0.317 0.000 1.018 106 R CA 1.236 57.416 56.100 0.135 0.000 1.036 106 R CB -0.279 30.079 30.300 0.096 0.000 0.899 106 R HN 0.375 nan 8.270 nan 0.000 0.473 107 F N 0.051 119.986 119.950 -0.025 0.000 2.717 107 F HA 0.398 4.925 4.527 -0.000 0.000 0.295 107 F C 1.748 177.526 175.800 -0.036 0.000 1.117 107 F CA -0.006 57.967 58.000 -0.045 0.000 1.361 107 F CB 0.812 39.770 39.000 -0.070 0.000 1.112 107 F HN 0.317 nan 8.300 nan 0.000 0.594 108 G N 0.257 109.146 108.800 0.148 0.000 2.179 108 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.260 108 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.260 108 G C 0.649 175.578 174.900 0.048 0.000 0.977 108 G CA 0.542 45.681 45.100 0.065 0.000 0.641 108 G HN 0.558 nan 8.290 nan 0.000 0.533 109 S N -0.366 115.382 115.700 0.079 0.000 2.640 109 S HA 0.768 5.238 4.470 -0.000 0.000 0.262 109 S C 0.405 174.986 174.600 -0.032 0.000 1.232 109 S CA 0.585 58.800 58.200 0.026 0.000 0.988 109 S CB 1.600 64.857 63.200 0.095 0.000 1.034 109 S HN 1.816 nan 8.310 nan 0.000 0.569 110 S N -0.890 114.729 115.700 -0.134 0.000 2.526 110 S HA 0.543 5.012 4.470 -0.000 0.000 0.293 110 S C -0.805 173.796 174.600 0.003 0.000 1.092 110 S CA -1.052 57.094 58.200 -0.091 0.000 0.980 110 S CB 1.283 64.396 63.200 -0.145 0.000 1.048 110 S HN 0.884 nan 8.310 nan 0.000 0.483 111 K N 1.546 122.000 120.400 0.090 0.000 2.258 111 K HA 0.331 4.651 4.320 -0.000 0.000 0.264 111 K C -0.697 176.018 176.600 0.192 0.000 1.007 111 K CA -0.479 55.885 56.287 0.129 0.000 0.941 111 K CB 0.290 32.864 32.500 0.123 0.000 0.966 111 K HN 0.714 nan 8.250 nan 0.000 0.480 112 I N 5.029 125.685 120.570 0.144 0.000 2.294 112 I HA 0.035 4.205 4.170 -0.000 0.000 0.295 112 I C -0.214 175.944 176.117 0.069 0.000 1.098 112 I CA -0.568 60.780 61.300 0.079 0.000 1.277 112 I CB 0.382 38.414 38.000 0.054 0.000 1.434 112 I HN 0.725 nan 8.210 nan 0.000 0.498 113 D N 5.013 125.445 120.400 0.053 0.000 2.437 113 D HA 0.247 4.886 4.640 -0.000 0.000 0.259 113 D C 0.762 177.084 176.300 0.037 0.000 1.118 113 D CA -0.795 53.235 54.000 0.051 0.000 1.017 113 D CB 0.903 41.735 40.800 0.054 0.000 1.120 113 D HN 0.210 nan 8.370 nan 0.000 0.541 114 K N -0.400 120.023 120.400 0.038 0.000 2.113 114 K HA -0.245 4.075 4.320 -0.000 0.000 0.208 114 K C 1.751 178.370 176.600 0.032 0.000 1.047 114 K CA 1.590 57.898 56.287 0.034 0.000 0.928 114 K CB -0.103 32.416 32.500 0.032 0.000 0.716 114 K HN 0.578 nan 8.250 nan 0.000 0.446 115 E N 1.031 121.249 120.200 0.030 0.000 2.023 115 E HA -0.242 4.107 4.350 -0.000 0.000 0.196 115 E C 2.043 178.656 176.600 0.022 0.000 1.003 115 E CA 1.271 57.687 56.400 0.028 0.000 0.809 115 E CB -0.058 29.660 29.700 0.029 0.000 0.755 115 E HN 0.155 nan 8.360 nan 0.000 0.449 116 L N 1.106 122.332 121.223 0.005 0.000 2.083 116 L HA -0.136 4.204 4.340 -0.000 0.000 0.209 116 L C 2.133 179.008 176.870 0.008 0.000 1.083 116 L CA 1.504 56.329 54.840 -0.025 0.000 0.752 116 L CB -0.307 41.686 42.059 -0.110 0.000 0.899 116 L HN 0.269 nan 8.230 nan 0.000 0.433 117 I N -0.484 120.102 120.570 0.026 0.000 2.394 117 I HA -0.228 3.942 4.170 -0.000 0.000 0.251 117 I C 1.885 178.040 176.117 0.063 0.000 1.136 117 I CA 0.730 62.063 61.300 0.055 0.000 1.425 117 I CB -0.496 37.535 38.000 0.051 0.000 1.079 117 I HN 0.355 nan 8.210 nan 0.000 0.425 118 N N 0.820 119.550 118.700 0.050 0.000 2.216 118 N HA -0.136 4.604 4.740 -0.000 0.000 0.183 118 N C 1.903 177.449 175.510 0.060 0.000 1.017 118 N CA 0.894 53.975 53.050 0.052 0.000 0.861 118 N CB -0.286 38.226 38.487 0.042 0.000 0.986 118 N HN 0.333 nan 8.380 nan 0.000 0.428 119 R N 1.030 121.564 120.500 0.057 0.000 2.075 119 R HA 0.049 4.389 4.340 -0.000 0.000 0.232 119 R C 2.156 178.513 176.300 0.095 0.000 1.126 119 R CA 0.816 56.956 56.100 0.067 0.000 0.963 119 R CB -0.206 30.124 30.300 0.051 0.000 0.858 119 R HN 0.134 nan 8.270 nan 0.000 0.435 120 I N 0.774 121.405 120.570 0.103 0.000 2.208 120 I HA -0.289 3.881 4.170 -0.000 0.000 0.245 120 I C 2.520 178.705 176.117 0.113 0.000 1.097 120 I CA 1.721 63.106 61.300 0.142 0.000 1.363 120 I CB -0.397 37.713 38.000 0.183 0.000 1.051 120 I HN 0.415 nan 8.210 nan 0.000 0.413 121 E N 1.196 121.459 120.200 0.106 0.000 2.106 121 E HA -0.247 4.103 4.350 -0.000 0.000 0.192 121 E C 2.371 179.017 176.600 0.078 0.000 0.984 121 E CA 0.934 57.388 56.400 0.091 0.000 0.806 121 E CB 0.034 29.783 29.700 0.083 0.000 0.750 121 E HN 0.299 nan 8.360 nan 0.000 0.458 122 R N -0.003 120.546 120.500 0.082 0.000 2.070 122 R HA -0.110 4.230 4.340 -0.000 0.000 0.232 122 R C 2.389 178.752 176.300 0.105 0.000 1.138 122 R CA 1.424 57.572 56.100 0.080 0.000 0.936 122 R CB -0.380 29.964 30.300 0.073 0.000 0.839 122 R HN 0.242 nan 8.270 nan 0.000 0.429 123 A N -0.009 122.899 122.820 0.147 0.000 1.883 123 A HA -0.215 4.105 4.320 -0.000 0.000 0.217 123 A C 2.206 179.959 177.584 0.281 0.000 1.186 123 A CA 2.397 54.579 52.037 0.241 0.000 0.624 123 A CB -1.049 18.161 19.000 0.349 0.000 0.822 123 A HN 0.653 nan 8.150 nan 0.000 0.444 124 T N -4.682 109.961 114.554 0.149 0.000 3.014 124 T HA 0.355 4.705 4.350 -0.000 0.000 0.263 124 T C 1.635 176.355 174.700 0.034 0.000 1.078 124 T CA 1.250 63.370 62.100 0.032 0.000 1.135 124 T CB -0.221 68.498 68.868 -0.248 0.000 0.895 124 T HN 1.805 nan 8.240 nan 0.000 0.480 125 G N 0.666 109.495 108.800 0.049 0.000 2.179 125 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.260 125 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.260 125 G C -0.046 174.875 174.900 0.035 0.000 0.977 125 G CA 0.168 45.294 45.100 0.043 0.000 0.641 125 G HN 0.670 nan 8.290 nan 0.000 0.533 126 Q N -0.432 119.388 119.800 0.033 0.000 2.248 126 Q HA 0.473 4.813 4.340 -0.000 0.000 0.263 126 Q C 0.406 176.475 176.000 0.115 0.000 1.007 126 Q CA -0.878 54.965 55.803 0.067 0.000 0.877 126 Q CB 1.363 30.138 28.738 0.062 0.000 1.315 126 Q HN 0.448 nan 8.270 nan 0.000 0.454 127 R N 1.957 122.529 120.500 0.119 0.000 2.442 127 R HA 0.237 4.577 4.340 -0.000 0.000 0.291 127 R C -2.137 174.252 176.300 0.149 0.000 1.069 127 R CA -1.246 54.913 56.100 0.099 0.000 1.022 127 R CB 0.168 30.501 30.300 0.054 0.000 0.976 127 R HN 0.257 nan 8.270 nan 0.000 0.443 128 P HA -0.061 nan 4.420 nan 0.000 0.268 128 P C -0.673 176.486 177.300 -0.233 0.000 1.205 128 P CA 0.061 63.195 63.100 0.056 0.000 0.771 128 P CB 0.364 32.106 31.700 0.070 0.000 0.858 129 H N 3.909 122.401 119.070 -0.962 0.000 3.016 129 H HA -0.089 4.467 4.556 -0.000 0.000 0.345 129 H C 1.663 176.701 175.328 -0.484 0.000 1.066 129 H CA 0.651 56.059 56.048 -1.067 0.000 1.390 129 H CB 0.719 29.403 29.762 -1.797 0.000 1.344 129 H HN 0.641 nan 8.280 nan 0.000 0.605 130 H N 3.875 122.539 119.070 -0.677 0.000 2.457 130 H HA -0.147 4.409 4.556 -0.000 0.000 0.297 130 H C 1.546 176.895 175.328 0.034 0.000 1.092 130 H CA 0.801 56.679 56.048 -0.283 0.000 1.309 130 H CB -0.358 29.223 29.762 -0.302 0.000 1.382 130 H HN 0.385 nan 8.280 nan 0.000 0.535 131 F N 1.305 121.121 119.950 -0.223 0.000 2.202 131 F HA -0.061 4.466 4.527 -0.000 0.000 0.301 131 F C 2.585 178.270 175.800 -0.191 0.000 1.082 131 F CA 0.424 58.285 58.000 -0.231 0.000 1.313 131 F CB -0.709 38.113 39.000 -0.297 0.000 1.024 131 F HN 0.150 nan 8.300 nan 0.000 0.495 132 L N -0.811 120.443 121.223 0.051 0.000 2.127 132 L HA -0.070 4.270 4.340 -0.000 0.000 0.203 132 L C 2.538 179.422 176.870 0.023 0.000 1.080 132 L CA 0.719 55.580 54.840 0.034 0.000 0.768 132 L CB -0.468 41.628 42.059 0.062 0.000 0.924 132 L HN -0.078 nan 8.230 nan 0.000 0.444 133 R N 0.349 120.856 120.500 0.011 0.000 2.096 133 R HA -0.119 4.221 4.340 -0.000 0.000 0.235 133 R C 1.773 178.076 176.300 0.004 0.000 1.127 133 R CA 1.133 57.239 56.100 0.010 0.000 0.968 133 R CB -0.286 30.016 30.300 0.003 0.000 0.861 133 R HN 0.349 nan 8.270 nan 0.000 0.440 134 R N -0.241 120.254 120.500 -0.008 0.000 2.359 134 R HA 0.133 4.473 4.340 -0.000 0.000 0.231 134 R C 0.729 176.969 176.300 -0.100 0.000 0.913 134 R CA 0.434 56.504 56.100 -0.049 0.000 1.075 134 R CB 0.836 31.094 30.300 -0.070 0.000 1.087 134 R HN 0.394 nan 8.270 nan 0.000 0.515 135 G N 1.215 109.972 108.800 -0.071 0.000 2.148 135 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.254 135 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.254 135 G C 0.772 175.550 174.900 -0.204 0.000 0.981 135 G CA 0.264 45.315 45.100 -0.082 0.000 0.670 135 G HN 0.342 nan 8.290 nan 0.000 0.528 136 I N -1.125 119.259 120.570 -0.311 0.000 2.202 136 I HA 0.095 4.265 4.170 -0.000 0.000 0.242 136 I C 1.035 176.884 176.117 -0.446 0.000 1.091 136 I CA 0.948 61.912 61.300 -0.561 0.000 1.368 136 I CB -0.072 37.381 38.000 -0.912 0.000 1.058 136 I HN 0.161 nan 8.210 nan 0.000 0.410 137 F N 1.370 121.124 119.950 -0.328 0.000 2.313 137 F HA 0.134 4.661 4.527 -0.000 0.000 0.369 137 F C 0.704 176.464 175.800 -0.067 0.000 1.109 137 F CA -0.671 57.169 58.000 -0.266 0.000 1.132 137 F CB 0.686 39.316 39.000 -0.617 0.000 1.291 137 F HN -0.025 nan 8.300 nan 0.000 0.496 138 F N 0.266 120.115 119.950 -0.169 0.000 2.727 138 F HA 0.400 4.927 4.527 -0.000 0.000 0.302 138 F C 0.487 176.307 175.800 0.034 0.000 1.107 138 F CA -0.363 57.585 58.000 -0.087 0.000 1.277 138 F CB -0.429 38.459 39.000 -0.186 0.000 1.079 138 F HN 0.202 nan 8.300 nan 0.000 0.594 139 S N 0.463 115.644 115.700 -0.866 0.000 2.638 139 S HA 0.707 5.177 4.470 -0.000 0.000 0.302 139 S C -1.215 173.341 174.600 -0.073 0.000 1.096 139 S CA -0.212 57.695 58.200 -0.488 0.000 0.953 139 S CB 1.068 63.792 63.200 -0.794 0.000 1.107 139 S HN 0.685 nan 8.310 nan 0.000 0.503 140 H N 0.720 119.721 119.070 -0.114 0.000 2.917 140 H HA 0.524 5.080 4.556 -0.000 0.000 0.299 140 H C -1.825 173.449 175.328 -0.089 0.000 1.418 140 H CA -0.967 54.975 56.048 -0.177 0.000 1.138 140 H CB 0.763 30.459 29.762 -0.110 0.000 1.830 140 H HN 0.691 nan 8.280 nan 0.000 0.514 141 R N 0.847 121.173 120.500 -0.289 0.000 2.512 141 R HA 0.196 4.536 4.340 -0.000 0.000 0.291 141 R C -1.205 175.069 176.300 -0.044 0.000 1.097 141 R CA -0.582 55.373 56.100 -0.240 0.000 0.940 141 R CB 1.011 31.249 30.300 -0.104 0.000 1.198 141 R HN 0.751 nan 8.270 nan 0.000 0.429 142 D N 1.747 122.154 120.400 0.011 0.000 2.945 142 D HA -0.200 4.440 4.640 -0.000 0.000 0.225 142 D C 0.840 177.180 176.300 0.067 0.000 1.158 142 D CA 1.005 55.037 54.000 0.054 0.000 0.805 142 D CB -0.421 40.373 40.800 -0.011 0.000 1.098 142 D HN 0.482 nan 8.370 nan 0.000 0.426 143 M N 0.316 120.056 119.600 0.233 0.000 2.279 143 M HA -0.044 4.436 4.480 -0.000 0.000 0.264 143 M C 1.511 177.752 176.300 -0.099 0.000 1.062 143 M CA 1.600 56.881 55.300 -0.032 0.000 1.099 143 M CB -0.153 32.327 32.600 -0.200 0.000 1.394 143 M HN 0.069 nan 8.290 nan 0.000 0.426 144 N N -0.302 118.383 118.700 -0.026 0.000 2.270 144 N HA -0.125 4.615 4.740 -0.000 0.000 0.181 144 N C 1.496 176.983 175.510 -0.039 0.000 1.016 144 N CA 1.068 54.102 53.050 -0.026 0.000 0.870 144 N CB -0.110 38.389 38.487 0.019 0.000 0.979 144 N HN 0.511 nan 8.380 nan 0.000 0.431 145 Q N 0.751 120.526 119.800 -0.042 0.000 2.050 145 Q HA -0.041 4.299 4.340 -0.000 0.000 0.202 145 Q C 2.367 178.294 176.000 -0.120 0.000 0.980 145 Q CA 0.820 56.590 55.803 -0.055 0.000 0.840 145 Q CB -0.869 27.842 28.738 -0.045 0.000 0.898 145 Q HN 0.186 nan 8.270 nan 0.000 0.424 146 V N 1.663 121.441 119.914 -0.227 0.000 2.332 146 V HA -0.249 3.871 4.120 -0.000 0.000 0.248 146 V C 2.479 178.359 176.094 -0.357 0.000 1.055 146 V CA 1.493 63.520 62.300 -0.455 0.000 1.038 146 V CB -0.663 30.725 31.823 -0.725 0.000 0.651 146 V HN 0.251 nan 8.190 nan 0.000 0.450 147 L N -0.481 120.618 121.223 -0.207 0.000 2.093 147 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 147 L C 2.420 179.315 176.870 0.042 0.000 1.085 147 L CA 1.423 56.239 54.840 -0.041 0.000 0.755 147 L CB -0.709 41.351 42.059 0.001 0.000 0.904 147 L HN 0.371 nan 8.230 nan 0.000 0.435 148 D N 0.393 120.795 120.400 0.003 0.000 2.078 148 D HA -0.188 4.452 4.640 -0.000 0.000 0.193 148 D C 2.220 178.543 176.300 0.038 0.000 0.990 148 D CA 1.638 55.652 54.000 0.024 0.000 0.827 148 D CB -0.119 40.687 40.800 0.010 0.000 0.975 148 D HN 0.294 nan 8.370 nan 0.000 0.451 149 A N 0.541 123.374 122.820 0.021 0.000 1.873 149 A HA -0.266 4.054 4.320 -0.000 0.000 0.218 149 A C 2.258 179.918 177.584 0.128 0.000 1.193 149 A CA 1.758 53.831 52.037 0.060 0.000 0.629 149 A CB -1.300 17.727 19.000 0.045 0.000 0.826 149 A HN 0.364 nan 8.150 nan 0.000 0.447 150 Y N 0.393 120.707 120.300 0.024 0.000 2.274 150 Y HA -0.151 4.399 4.550 -0.000 0.000 0.290 150 Y C 2.262 178.226 175.900 0.107 0.000 1.145 150 Y CA 2.101 60.277 58.100 0.125 0.000 1.203 150 Y CB -0.299 38.235 38.460 0.124 0.000 0.984 150 Y HN 0.457 nan 8.280 nan 0.000 0.533 151 E N 0.212 120.466 120.200 0.089 0.000 2.077 151 E HA -0.167 4.183 4.350 -0.000 0.000 0.193 151 E C 0.866 177.440 176.600 -0.043 0.000 0.989 151 E CA 1.427 57.837 56.400 0.018 0.000 0.800 151 E CB -0.153 29.584 29.700 0.062 0.000 0.746 151 E HN 0.399 nan 8.360 nan 0.000 0.452 152 N N -0.170 118.520 118.700 -0.017 0.000 2.378 152 N HA 0.027 4.767 4.740 -0.000 0.000 0.243 152 N C 0.120 175.614 175.510 -0.028 0.000 1.137 152 N CA 0.858 53.898 53.050 -0.017 0.000 0.862 152 N CB 0.844 39.336 38.487 0.008 0.000 1.116 152 N HN 0.178 nan 8.380 nan 0.000 0.499 153 K N -0.038 120.315 120.400 -0.079 0.000 3.363 153 K HA -0.303 4.017 4.320 -0.000 0.000 0.313 153 K C 0.408 177.011 176.600 0.005 0.000 1.259 153 K CA 1.684 57.927 56.287 -0.073 0.000 0.942 153 K CB -2.480 29.983 32.500 -0.061 0.000 1.229 153 K HN 0.497 nan 8.250 nan 0.000 0.440 154 K N 1.116 121.546 120.400 0.050 0.000 2.295 154 K HA 0.306 4.626 4.320 -0.000 0.000 0.270 154 K C -1.810 174.903 176.600 0.188 0.000 1.011 154 K CA -1.110 55.238 56.287 0.102 0.000 0.953 154 K CB 0.872 33.431 32.500 0.098 0.000 0.956 154 K HN 0.422 nan 8.250 nan 0.000 0.477 155 P HA 0.233 nan 4.420 nan 0.000 0.276 155 P C -1.029 176.503 177.300 0.386 0.000 1.252 155 P CA -0.309 62.971 63.100 0.300 0.000 0.802 155 P CB 0.504 32.434 31.700 0.384 0.000 1.035 156 F N -0.631 119.443 119.950 0.207 0.000 2.744 156 F HA 0.635 5.162 4.527 -0.000 0.000 0.311 156 F C -2.167 173.737 175.800 0.174 0.000 1.144 156 F CA -1.321 56.748 58.000 0.115 0.000 0.938 156 F CB 0.694 39.681 39.000 -0.022 0.000 1.292 156 F HN 0.445 nan 8.300 nan 0.000 0.444 157 Y N 1.210 121.533 120.300 0.038 0.000 2.605 157 Y HA 0.867 5.417 4.550 -0.000 0.000 0.343 157 Y C -1.848 174.085 175.900 0.055 0.000 1.036 157 Y CA -2.297 55.742 58.100 -0.101 0.000 1.065 157 Y CB 1.214 39.672 38.460 -0.002 0.000 1.288 157 Y HN 0.816 nan 8.280 nan 0.000 0.481 158 L N 2.632 123.835 121.223 -0.033 0.000 2.334 158 L HA 0.487 4.827 4.340 -0.000 0.000 0.275 158 L C -1.343 175.520 176.870 -0.011 0.000 1.036 158 L CA -1.045 53.754 54.840 -0.069 0.000 0.807 158 L CB 1.587 43.630 42.059 -0.025 0.000 1.231 158 L HN 0.773 nan 8.230 nan 0.000 0.438 159 Y N 1.822 121.993 120.300 -0.215 0.000 2.358 159 Y HA 0.535 5.085 4.550 -0.000 0.000 0.324 159 Y C -0.896 174.915 175.900 -0.150 0.000 1.123 159 Y CA -1.081 56.926 58.100 -0.154 0.000 1.067 159 Y CB 1.430 39.789 38.460 -0.168 0.000 1.230 159 Y HN 0.676 nan 8.280 nan 0.000 0.429 160 T N 1.904 116.335 114.554 -0.204 0.000 2.804 160 T HA 0.995 5.345 4.350 -0.000 0.000 0.290 160 T C -0.270 174.377 174.700 -0.088 0.000 1.099 160 T CA -0.583 61.305 62.100 -0.354 0.000 1.011 160 T CB 1.926 70.611 68.868 -0.306 0.000 1.291 160 T HN 1.145 nan 8.240 nan 0.000 0.523 161 G N -0.602 108.158 108.800 -0.066 0.000 2.788 161 G HA2 0.704 4.664 3.960 -0.000 0.000 0.293 161 G HA3 0.704 4.664 3.960 -0.000 0.000 0.293 161 G C -1.793 173.202 174.900 0.158 0.000 1.392 161 G CA -1.067 44.084 45.100 0.087 0.000 0.810 161 G HN 0.755 nan 8.290 nan 0.000 0.508 162 R N -0.761 119.825 120.500 0.143 0.000 2.508 162 R HA 0.555 4.895 4.340 -0.000 0.000 0.283 162 R C -0.344 175.976 176.300 0.032 0.000 1.120 162 R CA -0.175 56.008 56.100 0.139 0.000 0.958 162 R CB 1.117 31.529 30.300 0.186 0.000 1.215 162 R HN 1.009 nan 8.270 nan 0.000 0.427 163 G N 5.001 113.803 108.800 0.002 0.000 2.391 163 G HA2 0.313 4.273 3.960 -0.000 0.000 0.305 163 G HA3 0.313 4.273 3.960 -0.000 0.000 0.305 163 G C -2.114 172.763 174.900 -0.038 0.000 1.072 163 G CA -1.278 43.812 45.100 -0.017 0.000 1.016 163 G HN 0.553 nan 8.290 nan 0.000 0.418 164 P HA 0.100 nan 4.420 nan 0.000 0.241 164 P C 0.947 178.300 177.300 0.087 0.000 1.760 164 P CA -0.131 62.978 63.100 0.016 0.000 1.081 164 P CB 0.781 32.517 31.700 0.060 0.000 1.975 165 S N 0.334 116.034 115.700 -0.000 0.000 2.419 165 S HA -0.026 4.444 4.470 -0.000 0.000 0.233 165 S C 1.104 175.657 174.600 -0.078 0.000 1.016 165 S CA 1.028 59.244 58.200 0.026 0.000 0.974 165 S CB -0.225 62.974 63.200 -0.002 0.000 0.786 165 S HN 0.715 nan 8.310 nan 0.000 0.492 166 S N -0.513 114.990 115.700 -0.330 0.000 2.663 166 S HA 0.254 4.724 4.470 -0.000 0.000 0.264 166 S C -0.463 173.718 174.600 -0.698 0.000 1.112 166 S CA -0.897 56.741 58.200 -0.937 0.000 0.823 166 S CB 0.432 63.306 63.200 -0.543 0.000 1.111 166 S HN 0.067 nan 8.310 nan 0.000 0.476 167 E N 0.311 120.072 120.200 -0.731 0.000 2.418 167 E HA 0.212 4.562 4.350 -0.000 0.000 0.197 167 E C 0.755 177.235 176.600 -0.200 0.000 1.026 167 E CA 0.801 57.012 56.400 -0.314 0.000 0.862 167 E CB -0.023 29.562 29.700 -0.192 0.000 0.799 167 E HN 0.700 nan 8.360 nan 0.000 0.518 168 A N 1.496 124.188 122.820 -0.213 0.000 2.269 168 A HA 0.501 4.821 4.320 -0.000 0.000 0.302 168 A C -0.275 177.358 177.584 0.081 0.000 1.266 168 A CA -0.239 51.736 52.037 -0.103 0.000 0.894 168 A CB 0.182 19.025 19.000 -0.262 0.000 1.147 168 A HN 0.038 nan 8.150 nan 0.000 0.537 169 M N 3.309 123.010 119.600 0.167 0.000 2.535 169 M HA 0.425 4.905 4.480 -0.000 0.000 0.314 169 M C -0.072 176.400 176.300 0.286 0.000 1.153 169 M CA -0.541 54.899 55.300 0.234 0.000 0.924 169 M CB 2.164 34.808 32.600 0.074 0.000 1.710 169 M HN 0.947 nan 8.290 nan 0.000 0.451 170 H N -0.290 118.896 119.070 0.194 0.000 2.754 170 H HA 0.432 4.988 4.556 -0.000 0.000 0.352 170 H C 0.820 175.985 175.328 -0.272 0.000 1.213 170 H CA -1.073 54.853 56.048 -0.202 0.000 1.244 170 H CB 1.133 30.583 29.762 -0.520 0.000 1.843 170 H HN 0.591 nan 8.280 nan 0.000 0.587 171 V N -1.111 118.716 119.914 -0.146 0.000 2.568 171 V HA -0.123 3.997 4.120 -0.000 0.000 0.253 171 V C 2.164 177.998 176.094 -0.433 0.000 1.072 171 V CA 1.938 64.042 62.300 -0.328 0.000 1.084 171 V CB -1.400 30.111 31.823 -0.519 0.000 0.676 171 V HN 0.921 nan 8.190 nan 0.000 0.469 172 G N -0.272 108.311 108.800 -0.363 0.000 2.440 172 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.218 172 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.218 172 G C 1.267 176.158 174.900 -0.015 0.000 1.154 172 G CA 1.215 46.110 45.100 -0.343 0.000 0.767 172 G HN 0.703 nan 8.290 nan 0.000 0.552 173 H N -0.003 119.144 119.070 0.127 0.000 2.457 173 H HA 0.032 4.588 4.556 -0.000 0.000 0.297 173 H C 2.523 177.997 175.328 0.245 0.000 1.092 173 H CA 0.707 56.808 56.048 0.088 0.000 1.309 173 H CB -0.021 29.694 29.762 -0.077 0.000 1.382 173 H HN 0.255 nan 8.280 nan 0.000 0.535 174 L N 0.121 121.513 121.223 0.281 0.000 2.217 174 L HA -0.149 4.191 4.340 -0.000 0.000 0.211 174 L C 1.889 179.010 176.870 0.418 0.000 1.107 174 L CA 0.069 55.128 54.840 0.364 0.000 0.783 174 L CB -0.226 41.967 42.059 0.223 0.000 0.919 174 L HN 0.320 nan 8.230 nan 0.000 0.442 175 I N 0.899 121.636 120.570 0.278 0.000 2.074 175 I HA -0.250 3.920 4.170 -0.000 0.000 0.238 175 I C 0.104 176.507 176.117 0.475 0.000 1.037 175 I CA 2.122 63.616 61.300 0.323 0.000 1.301 175 I CB -2.837 35.207 38.000 0.074 0.000 1.016 175 I HN 0.225 nan 8.210 nan 0.000 0.400 176 P HA -0.193 nan 4.420 nan 0.000 0.218 176 P C 2.015 179.449 177.300 0.225 0.000 1.148 176 P CA 1.787 65.089 63.100 0.335 0.000 0.822 176 P CB -0.236 31.488 31.700 0.039 0.000 0.784 177 F N -0.223 119.960 119.950 0.389 0.000 2.163 177 F HA -0.030 4.497 4.527 -0.000 0.000 0.297 177 F C 2.667 178.696 175.800 0.381 0.000 1.094 177 F CA 0.852 59.109 58.000 0.429 0.000 1.290 177 F CB -1.246 37.989 39.000 0.392 0.000 1.017 177 F HN -0.236 nan 8.300 nan 0.000 0.483 178 I N -1.178 119.699 120.570 0.511 0.000 2.208 178 I HA -0.341 3.829 4.170 -0.000 0.000 0.245 178 I C 2.391 178.651 176.117 0.238 0.000 1.097 178 I CA 1.345 62.854 61.300 0.349 0.000 1.363 178 I CB -0.430 37.837 38.000 0.445 0.000 1.051 178 I HN 0.070 nan 8.210 nan 0.000 0.413 179 F N 1.582 121.609 119.950 0.128 0.000 2.113 179 F HA -0.196 4.331 4.527 -0.000 0.000 0.297 179 F C 2.637 178.436 175.800 -0.002 0.000 1.103 179 F CA 1.838 59.745 58.000 -0.155 0.000 1.248 179 F CB -0.819 38.031 39.000 -0.249 0.000 0.999 179 F HN -0.070 nan 8.300 nan 0.000 0.475 180 T N 0.828 115.445 114.554 0.106 0.000 2.737 180 T HA -0.239 4.111 4.350 -0.000 0.000 0.269 180 T C 2.144 176.979 174.700 0.224 0.000 1.040 180 T CA 1.579 63.733 62.100 0.090 0.000 1.142 180 T CB -0.307 68.692 68.868 0.218 0.000 0.861 180 T HN 0.078 nan 8.240 nan 0.000 0.456 181 K N -0.169 120.420 120.400 0.316 0.000 2.097 181 K HA -0.121 4.199 4.320 -0.000 0.000 0.206 181 K C 2.098 178.722 176.600 0.039 0.000 1.049 181 K CA 1.123 57.482 56.287 0.119 0.000 0.933 181 K CB -0.408 31.895 32.500 -0.327 0.000 0.717 181 K HN 0.542 nan 8.250 nan 0.000 0.442 182 W N 1.643 122.826 121.300 -0.195 0.000 2.381 182 W HA -0.102 4.558 4.660 -0.000 0.000 0.301 182 W C 1.778 178.134 176.519 -0.271 0.000 1.205 182 W CA 1.121 58.327 57.345 -0.231 0.000 1.285 182 W CB -0.414 28.854 29.460 -0.319 0.000 1.133 182 W HN -0.032 nan 8.180 nan 0.000 0.521 183 L N 0.527 121.503 121.223 -0.412 0.000 2.042 183 L HA -0.302 4.038 4.340 -0.000 0.000 0.210 183 L C 2.767 179.497 176.870 -0.232 0.000 1.076 183 L CA 2.168 56.741 54.840 -0.446 0.000 0.749 183 L CB -1.093 40.807 42.059 -0.265 0.000 0.893 183 L HN 0.181 nan 8.230 nan 0.000 0.432 184 Q N -0.131 119.607 119.800 -0.103 0.000 2.124 184 Q HA -0.231 4.109 4.340 -0.000 0.000 0.202 184 Q C 1.622 177.580 176.000 -0.070 0.000 0.977 184 Q CA 1.846 57.641 55.803 -0.014 0.000 0.850 184 Q CB 0.085 28.900 28.738 0.128 0.000 0.901 184 Q HN 0.459 nan 8.270 nan 0.000 0.429 185 D N -0.323 119.975 120.400 -0.169 0.000 2.123 185 D HA -0.097 4.543 4.640 -0.000 0.000 0.200 185 D C 2.023 178.136 176.300 -0.311 0.000 0.976 185 D CA 0.976 54.868 54.000 -0.181 0.000 0.831 185 D CB -0.006 40.697 40.800 -0.160 0.000 0.974 185 D HN 0.142 nan 8.370 nan 0.000 0.469 186 V N 0.592 120.121 119.914 -0.642 0.000 2.270 186 V HA -0.212 3.908 4.120 -0.000 0.000 0.245 186 V C 2.040 177.760 176.094 -0.625 0.000 1.043 186 V CA 1.404 63.215 62.300 -0.815 0.000 1.014 186 V CB -0.446 30.442 31.823 -1.559 0.000 0.645 186 V HN 0.066 nan 8.190 nan 0.000 0.447 187 F N -0.324 119.391 119.950 -0.391 0.000 2.615 187 F HA 0.204 4.731 4.527 -0.000 0.000 0.297 187 F C 1.393 177.152 175.800 -0.068 0.000 1.124 187 F CA 0.546 58.366 58.000 -0.300 0.000 1.451 187 F CB -0.612 38.214 39.000 -0.290 0.000 1.103 187 F HN 0.285 nan 8.300 nan 0.000 0.569 188 N N 0.487 119.230 118.700 0.073 0.000 2.727 188 N HA -0.171 4.569 4.740 -0.000 0.000 0.251 188 N C -0.789 174.879 175.510 0.264 0.000 1.040 188 N CA 0.709 53.848 53.050 0.149 0.000 0.712 188 N CB -1.179 37.392 38.487 0.140 0.000 0.912 188 N HN 0.167 nan 8.380 nan 0.000 0.545 189 V N -2.352 117.586 119.914 0.040 0.000 3.019 189 V HA 0.901 5.021 4.120 -0.000 0.000 0.317 189 V C -2.105 173.747 176.094 -0.403 0.000 1.094 189 V CA -1.857 60.298 62.300 -0.241 0.000 1.000 189 V CB 2.015 33.451 31.823 -0.645 0.000 1.060 189 V HN 0.117 nan 8.190 nan 0.000 0.443 190 P HA 0.364 nan 4.420 nan 0.000 0.275 190 P C -1.119 176.075 177.300 -0.177 0.000 1.228 190 P CA -0.160 62.611 63.100 -0.548 0.000 0.786 190 P CB 1.581 32.877 31.700 -0.674 0.000 0.927 191 L N 3.593 124.756 121.223 -0.100 0.000 2.365 191 L HA 0.519 4.859 4.340 -0.000 0.000 0.273 191 L C -1.202 175.643 176.870 -0.041 0.000 1.000 191 L CA -0.763 54.053 54.840 -0.040 0.000 0.819 191 L CB 2.139 44.157 42.059 -0.068 0.000 1.284 191 L HN 0.077 nan 8.230 nan 0.000 0.418 192 V N 6.592 126.511 119.914 0.009 0.000 2.409 192 V HA 0.516 4.636 4.120 -0.000 0.000 0.291 192 V C -0.277 175.898 176.094 0.135 0.000 1.020 192 V CA -0.290 62.003 62.300 -0.012 0.000 0.848 192 V CB 1.645 33.312 31.823 -0.260 0.000 0.990 192 V HN 0.633 nan 8.190 nan 0.000 0.430 193 I N 5.310 125.905 120.570 0.042 0.000 2.420 193 I HA 0.389 4.559 4.170 -0.000 0.000 0.282 193 I C -0.022 175.870 176.117 -0.375 0.000 1.019 193 I CA -0.345 60.931 61.300 -0.040 0.000 1.130 193 I CB 1.657 39.582 38.000 -0.125 0.000 1.262 193 I HN 0.587 nan 8.210 nan 0.000 0.454 194 Q N 6.951 126.569 119.800 -0.303 0.000 2.288 194 Q HA 0.334 4.674 4.340 -0.000 0.000 0.258 194 Q C -0.964 174.783 176.000 -0.421 0.000 0.957 194 Q CA -0.438 54.873 55.803 -0.819 0.000 0.919 194 Q CB 0.954 29.652 28.738 -0.066 0.000 1.185 194 Q HN 0.479 nan 8.270 nan 0.000 0.408 195 M N 4.114 123.404 119.600 -0.517 0.000 2.103 195 M HA 0.145 4.625 4.480 -0.000 0.000 0.350 195 M C -0.168 176.096 176.300 -0.059 0.000 1.100 195 M CA -0.391 54.784 55.300 -0.208 0.000 1.042 195 M CB 0.511 32.984 32.600 -0.211 0.000 1.368 195 M HN 0.612 nan 8.290 nan 0.000 0.404 196 T N -1.645 112.937 114.554 0.045 0.000 4.647 196 T HA 0.074 4.424 4.350 -0.000 0.000 0.224 196 T C 0.709 175.485 174.700 0.126 0.000 0.928 196 T CA -0.555 61.641 62.100 0.160 0.000 0.969 196 T CB -0.909 68.098 68.868 0.231 0.000 1.425 196 T HN 0.514 nan 8.240 nan 0.000 1.045 197 D N 1.481 121.961 120.400 0.132 0.000 2.263 197 D HA -0.191 4.449 4.640 -0.000 0.000 0.208 197 D C 1.387 177.795 176.300 0.180 0.000 0.971 197 D CA 0.999 55.085 54.000 0.143 0.000 0.867 197 D CB -0.171 40.720 40.800 0.151 0.000 0.929 197 D HN 0.608 nan 8.370 nan 0.000 0.492 198 D N 0.834 121.358 120.400 0.207 0.000 2.149 198 D HA -0.187 4.453 4.640 -0.000 0.000 0.201 198 D C 1.853 178.281 176.300 0.213 0.000 0.972 198 D CA 0.865 55.006 54.000 0.234 0.000 0.835 198 D CB -0.748 40.219 40.800 0.278 0.000 0.966 198 D HN 0.443 nan 8.370 nan 0.000 0.476 199 E N 0.688 120.919 120.200 0.051 0.000 2.038 199 E HA -0.200 4.150 4.350 -0.000 0.000 0.195 199 E C 1.592 178.246 176.600 0.090 0.000 1.000 199 E CA 1.009 57.255 56.400 -0.256 0.000 0.803 199 E CB 0.168 29.456 29.700 -0.687 0.000 0.750 199 E HN -0.027 nan 8.360 nan 0.000 0.448 200 K N -0.045 120.413 120.400 0.097 0.000 2.283 200 K HA -0.152 4.168 4.320 -0.000 0.000 0.202 200 K C 1.881 178.602 176.600 0.202 0.000 1.048 200 K CA 0.776 57.158 56.287 0.158 0.000 0.948 200 K CB -0.497 32.088 32.500 0.141 0.000 0.742 200 K HN 0.367 nan 8.250 nan 0.000 0.458 201 Y N 0.918 121.275 120.300 0.096 0.000 2.220 201 Y HA -0.130 4.420 4.550 -0.000 0.000 0.291 201 Y C 1.846 177.781 175.900 0.058 0.000 1.129 201 Y CA 0.919 59.060 58.100 0.069 0.000 1.161 201 Y CB -0.155 38.337 38.460 0.054 0.000 0.997 201 Y HN -0.166 nan 8.280 nan 0.000 0.522 202 L N -0.765 120.493 121.223 0.059 0.000 2.046 202 L HA -0.215 4.125 4.340 -0.000 0.000 0.208 202 L C 2.246 179.004 176.870 -0.186 0.000 1.077 202 L CA 1.591 56.362 54.840 -0.115 0.000 0.747 202 L CB -1.201 40.832 42.059 -0.042 0.000 0.896 202 L HN 0.465 nan 8.230 nan 0.000 0.432 203 W N -0.265 120.968 121.300 -0.111 0.000 2.640 203 W HA 0.065 4.725 4.660 -0.000 0.000 0.268 203 W C 0.905 177.393 176.519 -0.052 0.000 1.263 203 W CA 0.140 57.446 57.345 -0.065 0.000 1.344 203 W CB 0.307 29.746 29.460 -0.035 0.000 1.093 203 W HN 0.085 nan 8.180 nan 0.000 0.603 204 K N 0.284 120.773 120.400 0.149 0.000 2.258 204 K HA 0.124 4.444 4.320 -0.000 0.000 0.236 204 K C -0.791 175.809 176.600 -0.001 0.000 1.008 204 K CA -0.730 55.612 56.287 0.092 0.000 0.869 204 K CB 1.178 33.755 32.500 0.128 0.000 1.171 204 K HN -0.427 nan 8.250 nan 0.000 0.447 205 D N 2.223 122.632 120.400 0.016 0.000 2.551 205 D HA 0.178 4.818 4.640 -0.000 0.000 0.223 205 D C -0.958 175.355 176.300 0.021 0.000 1.144 205 D CA 0.098 54.090 54.000 -0.013 0.000 1.025 205 D CB -0.434 40.369 40.800 0.006 0.000 1.085 205 D HN 0.274 nan 8.370 nan 0.000 0.506 206 L N 0.852 122.078 121.223 0.006 0.000 2.309 206 L HA 0.473 4.813 4.340 -0.000 0.000 0.261 206 L C 0.648 177.595 176.870 0.128 0.000 1.021 206 L CA -1.039 53.846 54.840 0.075 0.000 0.823 206 L CB 2.236 44.370 42.059 0.126 0.000 1.366 206 L HN -0.004 nan 8.230 nan 0.000 0.423 207 T N 0.243 114.875 114.554 0.130 0.000 2.918 207 T HA 0.343 4.693 4.350 -0.000 0.000 0.283 207 T C 1.231 176.039 174.700 0.179 0.000 1.001 207 T CA -0.381 61.820 62.100 0.167 0.000 1.041 207 T CB 1.017 69.922 68.868 0.061 0.000 1.028 207 T HN 0.417 nan 8.240 nan 0.000 0.511 208 L N 1.579 122.859 121.223 0.095 0.000 2.042 208 L HA -0.120 4.220 4.340 -0.000 0.000 0.210 208 L C 2.155 179.019 176.870 -0.010 0.000 1.076 208 L CA 1.364 56.154 54.840 -0.084 0.000 0.749 208 L CB -0.205 41.705 42.059 -0.248 0.000 0.893 208 L HN 0.676 nan 8.230 nan 0.000 0.432 209 D N -0.607 119.789 120.400 -0.006 0.000 2.144 209 D HA -0.172 4.468 4.640 -0.000 0.000 0.200 209 D C 2.270 178.544 176.300 -0.044 0.000 0.978 209 D CA 1.008 55.022 54.000 0.023 0.000 0.833 209 D CB -0.053 40.753 40.800 0.010 0.000 0.961 209 D HN 0.442 nan 8.370 nan 0.000 0.470 210 Q N 0.644 120.355 119.800 -0.148 0.000 1.993 210 Q HA -0.095 4.245 4.340 -0.000 0.000 0.202 210 Q C 2.345 177.930 176.000 -0.693 0.000 0.984 210 Q CA 1.440 56.963 55.803 -0.466 0.000 0.837 210 Q CB -0.211 28.289 28.738 -0.396 0.000 0.902 210 Q HN 0.187 nan 8.270 nan 0.000 0.423 211 A N 0.704 123.346 122.820 -0.296 0.000 1.892 211 A HA -0.267 4.053 4.320 -0.000 0.000 0.218 211 A C 1.999 179.558 177.584 -0.041 0.000 1.188 211 A CA 1.851 53.831 52.037 -0.095 0.000 0.631 211 A CB -1.058 18.007 19.000 0.108 0.000 0.822 211 A HN 0.553 nan 8.150 nan 0.000 0.447 212 Y N 0.518 120.752 120.300 -0.109 0.000 2.181 212 Y HA -0.125 4.425 4.550 -0.000 0.000 0.288 212 Y C 2.843 178.706 175.900 -0.062 0.000 1.146 212 Y CA 1.588 59.652 58.100 -0.060 0.000 1.164 212 Y CB -0.656 37.772 38.460 -0.053 0.000 0.982 212 Y HN 0.286 nan 8.280 nan 0.000 0.515 213 S N -0.863 114.682 115.700 -0.258 0.000 2.399 213 S HA -0.171 4.299 4.470 -0.000 0.000 0.231 213 S C 1.745 176.273 174.600 -0.121 0.000 1.022 213 S CA 1.310 59.350 58.200 -0.267 0.000 0.983 213 S CB -0.555 62.547 63.200 -0.164 0.000 0.803 213 S HN 0.593 nan 8.310 nan 0.000 0.480 214 Y N 1.336 121.564 120.300 -0.119 0.000 2.337 214 Y HA 0.269 4.819 4.550 -0.000 0.000 0.293 214 Y C 2.575 178.385 175.900 -0.150 0.000 1.123 214 Y CA -0.145 57.892 58.100 -0.105 0.000 1.201 214 Y CB -1.364 37.062 38.460 -0.056 0.000 1.011 214 Y HN 0.310 nan 8.280 nan 0.000 0.545 215 A N -0.096 122.697 122.820 -0.046 0.000 1.858 215 A HA -0.123 4.197 4.320 -0.000 0.000 0.216 215 A C 2.471 179.940 177.584 -0.191 0.000 1.190 215 A CA 1.989 53.953 52.037 -0.123 0.000 0.617 215 A CB -1.159 17.759 19.000 -0.137 0.000 0.827 215 A HN 0.196 nan 8.150 nan 0.000 0.443 216 V N 0.354 120.085 119.914 -0.304 0.000 2.332 216 V HA -0.224 3.896 4.120 -0.000 0.000 0.248 216 V C 2.581 178.582 176.094 -0.154 0.000 1.055 216 V CA 2.185 64.329 62.300 -0.260 0.000 1.038 216 V CB -0.728 30.888 31.823 -0.346 0.000 0.651 216 V HN 0.505 nan 8.190 nan 0.000 0.450 217 E N 0.200 120.335 120.200 -0.108 0.000 2.107 217 E HA -0.137 4.213 4.350 -0.000 0.000 0.191 217 E C 2.048 178.595 176.600 -0.087 0.000 0.982 217 E CA 1.104 57.465 56.400 -0.066 0.000 0.809 217 E CB -0.484 29.211 29.700 -0.008 0.000 0.756 217 E HN 0.718 nan 8.360 nan 0.000 0.459 218 N N 0.642 119.281 118.700 -0.101 0.000 2.244 218 N HA -0.079 4.661 4.740 -0.000 0.000 0.183 218 N C 1.796 177.191 175.510 -0.190 0.000 1.016 218 N CA 0.676 53.643 53.050 -0.138 0.000 0.866 218 N CB 0.018 38.419 38.487 -0.144 0.000 0.980 218 N HN 0.061 nan 8.380 nan 0.000 0.430 219 A N 1.770 124.473 122.820 -0.195 0.000 1.972 219 A HA -0.154 4.166 4.320 -0.000 0.000 0.219 219 A C 2.009 179.442 177.584 -0.251 0.000 1.169 219 A CA 1.266 53.159 52.037 -0.240 0.000 0.635 219 A CB -0.211 18.663 19.000 -0.210 0.000 0.810 219 A HN 0.204 nan 8.150 nan 0.000 0.446 220 K N -0.278 120.011 120.400 -0.185 0.000 2.097 220 K HA -0.106 4.214 4.320 -0.000 0.000 0.205 220 K C 1.345 177.838 176.600 -0.177 0.000 1.050 220 K CA 1.339 57.524 56.287 -0.170 0.000 0.938 220 K CB -0.155 32.280 32.500 -0.109 0.000 0.718 220 K HN 0.504 nan 8.250 nan 0.000 0.442 221 D N 0.876 121.194 120.400 -0.136 0.000 2.123 221 D HA -0.085 4.554 4.640 -0.000 0.000 0.200 221 D C 1.978 178.212 176.300 -0.110 0.000 0.976 221 D CA 1.001 54.969 54.000 -0.053 0.000 0.831 221 D CB 0.060 40.884 40.800 0.041 0.000 0.974 221 D HN 0.167 nan 8.370 nan 0.000 0.469 222 I N 1.144 121.566 120.570 -0.247 0.000 2.179 222 I HA -0.229 3.941 4.170 -0.000 0.000 0.242 222 I C 2.451 178.517 176.117 -0.084 0.000 1.088 222 I CA 0.807 61.932 61.300 -0.291 0.000 1.357 222 I CB -0.150 37.547 38.000 -0.505 0.000 1.051 222 I HN -0.068 nan 8.210 nan 0.000 0.409 223 I N 0.929 121.345 120.570 -0.257 0.000 2.454 223 I HA -0.260 3.910 4.170 -0.000 0.000 0.254 223 I C 2.624 178.624 176.117 -0.195 0.000 1.156 223 I CA 1.083 62.174 61.300 -0.347 0.000 1.433 223 I CB -0.395 37.222 38.000 -0.637 0.000 1.082 223 I HN 0.181 nan 8.210 nan 0.000 0.432 224 A N -0.536 122.154 122.820 -0.216 0.000 2.121 224 A HA -0.176 4.144 4.320 -0.000 0.000 0.218 224 A C 2.249 179.709 177.584 -0.206 0.000 1.154 224 A CA 1.109 52.984 52.037 -0.269 0.000 0.679 224 A CB -0.964 17.710 19.000 -0.544 0.000 0.795 224 A HN 0.555 nan 8.150 nan 0.000 0.458 225 C N -1.496 117.709 119.300 -0.159 0.000 2.472 225 C HA 0.358 4.818 4.460 -0.000 0.000 0.278 225 C C 2.031 176.830 174.990 -0.318 0.000 1.447 225 C CA 0.604 59.514 59.018 -0.181 0.000 1.773 225 C CB -1.167 26.463 27.740 -0.185 0.000 1.793 225 C HN 1.053 nan 8.230 nan 0.000 0.544 226 G N -0.586 108.052 108.800 -0.269 0.000 2.148 226 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.203 226 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.203 226 G C -0.006 174.806 174.900 -0.146 0.000 0.993 226 G CA -0.586 44.406 45.100 -0.180 0.000 0.661 226 G HN 0.434 nan 8.290 nan 0.000 0.518 227 F N 1.205 121.220 119.950 0.107 0.000 2.602 227 F HA 0.330 4.857 4.527 -0.000 0.000 0.367 227 F C 1.113 177.084 175.800 0.285 0.000 1.126 227 F CA 0.332 58.441 58.000 0.182 0.000 1.321 227 F CB 0.482 39.596 39.000 0.191 0.000 1.094 227 F HN 0.107 nan 8.300 nan 0.000 0.594 228 D N 3.328 123.966 120.400 0.398 0.000 2.339 228 D HA 0.020 4.660 4.640 -0.000 0.000 0.256 228 D C 1.054 177.457 176.300 0.172 0.000 1.214 228 D CA 0.128 54.276 54.000 0.246 0.000 0.877 228 D CB 0.544 41.447 40.800 0.172 0.000 1.111 228 D HN 0.563 nan 8.370 nan 0.000 0.478 229 I N 3.710 124.261 120.570 -0.032 0.000 2.657 229 I HA -0.237 3.933 4.170 -0.000 0.000 0.261 229 I C 0.825 176.743 176.117 -0.332 0.000 1.212 229 I CA 0.861 61.791 61.300 -0.615 0.000 1.453 229 I CB 0.093 37.715 38.000 -0.630 0.000 1.092 229 I HN 0.413 nan 8.210 nan 0.000 0.452 230 N N 0.795 119.435 118.700 -0.099 0.000 2.280 230 N HA 0.029 4.769 4.740 -0.000 0.000 0.192 230 N C 0.622 176.183 175.510 0.086 0.000 1.109 230 N CA 0.448 53.482 53.050 -0.027 0.000 0.855 230 N CB 0.391 38.874 38.487 -0.007 0.000 0.974 230 N HN 0.475 nan 8.380 nan 0.000 0.482 231 K N -0.304 120.168 120.400 0.120 0.000 2.483 231 K HA 0.101 4.421 4.320 -0.000 0.000 0.206 231 K C 0.074 176.719 176.600 0.075 0.000 1.086 231 K CA 0.012 56.410 56.287 0.186 0.000 1.052 231 K CB 1.404 34.092 32.500 0.314 0.000 0.904 231 K HN -0.059 nan 8.250 nan 0.000 0.557 232 T N -1.160 113.449 114.554 0.093 0.000 2.921 232 T HA 0.446 4.796 4.350 -0.000 0.000 0.297 232 T C -1.692 173.133 174.700 0.207 0.000 1.013 232 T CA -0.695 61.481 62.100 0.126 0.000 0.990 232 T CB 1.014 69.999 68.868 0.195 0.000 1.023 232 T HN 0.060 nan 8.240 nan 0.000 0.447 233 F N 5.990 125.916 119.950 -0.040 0.000 2.388 233 F HA 0.677 5.204 4.527 -0.000 0.000 0.358 233 F C -0.977 174.868 175.800 0.074 0.000 1.122 233 F CA -2.048 55.941 58.000 -0.019 0.000 1.056 233 F CB 0.616 39.510 39.000 -0.177 0.000 1.155 233 F HN 0.581 nan 8.300 nan 0.000 0.461 234 I N 8.760 129.220 120.570 -0.184 0.000 2.328 234 I HA 0.267 4.437 4.170 -0.000 0.000 0.287 234 I C -0.913 174.875 176.117 -0.548 0.000 1.012 234 I CA -0.721 60.385 61.300 -0.323 0.000 1.195 234 I CB 0.537 38.438 38.000 -0.165 0.000 1.350 234 I HN 0.466 nan 8.210 nan 0.000 0.464 235 F N 4.030 123.493 119.950 -0.812 0.000 2.546 235 F HA 0.721 5.248 4.527 -0.000 0.000 0.320 235 F C -0.025 175.630 175.800 -0.241 0.000 1.076 235 F CA -1.285 56.300 58.000 -0.691 0.000 0.928 235 F CB 1.367 39.671 39.000 -1.160 0.000 1.189 235 F HN 0.307 nan 8.300 nan 0.000 0.465 236 S N 1.529 117.239 115.700 0.017 0.000 2.499 236 S HA 0.235 4.705 4.470 -0.000 0.000 0.279 236 S C 0.436 175.206 174.600 0.284 0.000 1.219 236 S CA -0.519 57.740 58.200 0.099 0.000 1.062 236 S CB 0.710 64.068 63.200 0.263 0.000 0.978 236 S HN 0.711 nan 8.310 nan 0.000 0.489 237 D N 3.642 124.202 120.400 0.266 0.000 2.117 237 D HA -0.088 4.552 4.640 -0.000 0.000 0.197 237 D C 1.856 178.370 176.300 0.356 0.000 0.987 237 D CA 1.310 55.565 54.000 0.424 0.000 0.829 237 D CB -0.210 40.856 40.800 0.445 0.000 0.961 237 D HN 0.603 nan 8.370 nan 0.000 0.460 238 L N 0.719 122.094 121.223 0.252 0.000 2.012 238 L HA -0.197 4.143 4.340 -0.000 0.000 0.210 238 L C 2.094 179.038 176.870 0.123 0.000 1.073 238 L CA 1.182 56.112 54.840 0.149 0.000 0.748 238 L CB -0.332 41.775 42.059 0.079 0.000 0.891 238 L HN -0.064 nan 8.230 nan 0.000 0.431 239 D N -1.107 119.391 120.400 0.163 0.000 2.091 239 D HA -0.201 4.439 4.640 -0.000 0.000 0.199 239 D C 1.988 178.421 176.300 0.222 0.000 0.980 239 D CA 1.156 55.242 54.000 0.143 0.000 0.831 239 D CB -0.221 40.690 40.800 0.185 0.000 0.987 239 D HN 0.212 nan 8.370 nan 0.000 0.460 240 Y N 0.828 121.233 120.300 0.174 0.000 2.274 240 Y HA -0.170 4.380 4.550 -0.000 0.000 0.290 240 Y C 2.240 178.215 175.900 0.126 0.000 1.145 240 Y CA 1.035 59.218 58.100 0.138 0.000 1.203 240 Y CB -0.333 38.194 38.460 0.112 0.000 0.984 240 Y HN -0.135 nan 8.280 nan 0.000 0.533 241 M N -0.219 119.478 119.600 0.161 0.000 2.149 241 M HA -0.073 4.407 4.480 -0.000 0.000 0.261 241 M C 1.996 178.288 176.300 -0.014 0.000 1.064 241 M CA 2.108 57.515 55.300 0.178 0.000 1.102 241 M CB -0.850 31.893 32.600 0.240 0.000 1.369 241 M HN 0.211 nan 8.290 nan 0.000 0.408 242 G N -0.324 108.464 108.800 -0.021 0.000 3.088 242 G HA2 0.216 4.176 3.960 -0.000 0.000 0.212 242 G HA3 0.216 4.176 3.960 -0.000 0.000 0.212 242 G C 0.781 175.643 174.900 -0.063 0.000 1.173 242 G CA 0.389 45.457 45.100 -0.054 0.000 0.779 242 G HN 0.626 nan 8.290 nan 0.000 0.540 243 M N -1.299 118.236 119.600 -0.108 0.000 3.470 243 M HA 0.489 4.969 4.480 -0.000 0.000 0.454 243 M C -0.602 175.578 176.300 -0.201 0.000 1.631 243 M CA -0.474 54.773 55.300 -0.087 0.000 0.732 243 M CB 0.979 33.594 32.600 0.024 0.000 1.454 243 M HN -0.066 nan 8.290 nan 0.000 0.521 244 S N 0.483 115.997 115.700 -0.310 0.000 2.614 244 S HA 0.497 4.967 4.470 -0.000 0.000 0.288 244 S C 0.642 175.144 174.600 -0.164 0.000 1.137 244 S CA -0.074 57.904 58.200 -0.370 0.000 0.992 244 S CB 1.803 64.468 63.200 -0.892 0.000 1.026 244 S HN 0.492 nan 8.310 nan 0.000 0.486 245 S N 2.991 118.633 115.700 -0.098 0.000 2.603 245 S HA 0.222 4.692 4.470 -0.000 0.000 0.220 245 S C 1.222 175.808 174.600 -0.023 0.000 0.967 245 S CA 0.474 58.649 58.200 -0.042 0.000 0.920 245 S CB 0.129 63.312 63.200 -0.028 0.000 0.773 245 S HN 0.928 nan 8.310 nan 0.000 0.529 246 G N -0.307 108.469 108.800 -0.040 0.000 2.797 246 G HA2 0.211 4.170 3.960 -0.000 0.000 0.209 246 G HA3 0.211 4.170 3.960 -0.000 0.000 0.209 246 G C 0.638 175.542 174.900 0.006 0.000 1.080 246 G CA -0.173 44.919 45.100 -0.013 0.000 0.897 246 G HN 0.359 nan 8.290 nan 0.000 0.641 247 F N 1.260 121.081 119.950 -0.215 0.000 2.051 247 F HA -0.024 4.503 4.527 -0.000 0.000 0.296 247 F C 2.220 178.000 175.800 -0.032 0.000 1.122 247 F CA 1.242 59.125 58.000 -0.195 0.000 1.201 247 F CB -0.387 38.410 39.000 -0.338 0.000 0.978 247 F HN 0.163 nan 8.300 nan 0.000 0.472 248 Y N 1.298 121.493 120.300 -0.175 0.000 2.181 248 Y HA -0.184 4.366 4.550 -0.000 0.000 0.288 248 Y C 2.344 178.158 175.900 -0.144 0.000 1.146 248 Y CA 1.984 59.962 58.100 -0.203 0.000 1.164 248 Y CB -0.656 37.747 38.460 -0.095 0.000 0.982 248 Y HN 0.057 nan 8.280 nan 0.000 0.515 249 K N -0.168 120.128 120.400 -0.174 0.000 2.113 249 K HA -0.214 4.106 4.320 -0.000 0.000 0.208 249 K C 1.779 178.259 176.600 -0.202 0.000 1.047 249 K CA 1.543 57.706 56.287 -0.207 0.000 0.928 249 K CB -0.197 32.265 32.500 -0.063 0.000 0.716 249 K HN 0.348 nan 8.250 nan 0.000 0.446 250 N N 0.418 119.033 118.700 -0.142 0.000 2.216 250 N HA -0.091 4.649 4.740 -0.000 0.000 0.183 250 N C 1.863 177.302 175.510 -0.119 0.000 1.017 250 N CA 0.730 53.747 53.050 -0.056 0.000 0.861 250 N CB -0.251 38.263 38.487 0.044 0.000 0.986 250 N HN -0.069 nan 8.380 nan 0.000 0.428 251 V N 1.177 120.922 119.914 -0.281 0.000 2.324 251 V HA -0.205 3.915 4.120 -0.000 0.000 0.250 251 V C 2.420 178.379 176.094 -0.225 0.000 1.060 251 V CA 1.298 63.441 62.300 -0.261 0.000 1.042 251 V CB -0.462 31.170 31.823 -0.317 0.000 0.650 251 V HN 0.056 nan 8.190 nan 0.000 0.450 252 V N -0.552 119.122 119.914 -0.401 0.000 2.295 252 V HA -0.290 3.830 4.120 -0.000 0.000 0.246 252 V C 2.396 178.417 176.094 -0.122 0.000 1.049 252 V CA 2.128 64.236 62.300 -0.319 0.000 1.024 252 V CB -0.763 30.782 31.823 -0.463 0.000 0.648 252 V HN 0.514 nan 8.190 nan 0.000 0.447 253 K N -0.125 120.221 120.400 -0.090 0.000 2.044 253 K HA -0.197 4.123 4.320 -0.000 0.000 0.210 253 K C 2.038 178.719 176.600 0.134 0.000 1.049 253 K CA 2.019 58.319 56.287 0.021 0.000 0.927 253 K CB -0.432 32.048 32.500 -0.034 0.000 0.713 253 K HN 0.406 nan 8.250 nan 0.000 0.443 254 I N 1.222 121.841 120.570 0.082 0.000 2.226 254 I HA -0.305 3.865 4.170 -0.000 0.000 0.245 254 I C 2.401 178.606 176.117 0.147 0.000 1.100 254 I CA 1.333 62.719 61.300 0.144 0.000 1.374 254 I CB -0.284 37.818 38.000 0.170 0.000 1.057 254 I HN 0.224 nan 8.210 nan 0.000 0.413 255 Q N 0.546 120.390 119.800 0.073 0.000 2.226 255 Q HA -0.247 4.093 4.340 -0.000 0.000 0.204 255 Q C 2.156 178.180 176.000 0.040 0.000 0.975 255 Q CA 1.274 57.109 55.803 0.054 0.000 0.866 255 Q CB -0.146 28.596 28.738 0.007 0.000 0.915 255 Q HN 0.430 nan 8.270 nan 0.000 0.440 256 K N -0.069 120.344 120.400 0.022 0.000 2.366 256 K HA -0.085 4.235 4.320 -0.000 0.000 0.198 256 K C 0.780 177.227 176.600 -0.255 0.000 1.044 256 K CA 0.690 56.908 56.287 -0.116 0.000 0.973 256 K CB 0.320 32.712 32.500 -0.179 0.000 0.767 256 K HN 0.327 nan 8.250 nan 0.000 0.475 257 H N -0.341 118.742 119.070 0.022 0.000 2.505 257 H HA 0.188 4.744 4.556 -0.000 0.000 0.286 257 H C -0.863 174.503 175.328 0.064 0.000 1.072 257 H CA -0.123 55.946 56.048 0.034 0.000 1.141 257 H CB 0.880 30.654 29.762 0.021 0.000 1.550 257 H HN -0.118 nan 8.280 nan 0.000 0.547 258 V N 2.186 122.189 119.914 0.148 0.000 2.524 258 V HA 0.121 4.241 4.120 -0.000 0.000 0.297 258 V C 0.469 176.651 176.094 0.146 0.000 1.035 258 V CA -0.858 61.536 62.300 0.158 0.000 0.867 258 V CB 1.997 33.934 31.823 0.189 0.000 1.004 258 V HN 0.373 nan 8.190 nan 0.000 0.426 259 T N 1.152 115.791 114.554 0.142 0.000 2.874 259 T HA 0.375 4.725 4.350 -0.000 0.000 0.281 259 T C 0.902 175.753 174.700 0.253 0.000 0.994 259 T CA -0.239 61.958 62.100 0.162 0.000 1.015 259 T CB 0.959 69.898 68.868 0.119 0.000 1.028 259 T HN 0.362 nan 8.240 nan 0.000 0.523 260 F N 1.607 121.613 119.950 0.093 0.000 2.216 260 F HA -0.014 4.513 4.527 -0.000 0.000 0.300 260 F C 1.964 177.843 175.800 0.132 0.000 1.085 260 F CA 1.131 59.205 58.000 0.123 0.000 1.326 260 F CB -0.985 38.069 39.000 0.089 0.000 1.027 260 F HN 0.547 nan 8.300 nan 0.000 0.497 261 N N 0.603 119.313 118.700 0.017 0.000 2.084 261 N HA -0.193 4.547 4.740 -0.000 0.000 0.190 261 N C 1.863 177.337 175.510 -0.059 0.000 1.030 261 N CA 1.644 54.628 53.050 -0.109 0.000 0.849 261 N CB -0.566 37.901 38.487 -0.032 0.000 1.012 261 N HN 0.494 nan 8.380 nan 0.000 0.423 262 Q N 0.360 120.179 119.800 0.032 0.000 2.077 262 Q HA -0.129 4.211 4.340 -0.000 0.000 0.206 262 Q C 2.158 178.200 176.000 0.071 0.000 0.989 262 Q CA 1.903 57.732 55.803 0.044 0.000 0.853 262 Q CB -0.207 28.586 28.738 0.091 0.000 0.907 262 Q HN 0.417 nan 8.270 nan 0.000 0.418 263 V N -2.427 117.607 119.914 0.200 0.000 2.871 263 V HA -0.048 4.072 4.120 -0.000 0.000 0.256 263 V C 2.174 178.364 176.094 0.161 0.000 1.082 263 V CA 1.789 64.315 62.300 0.376 0.000 1.105 263 V CB -1.124 31.102 31.823 0.672 0.000 0.713 263 V HN 0.271 nan 8.190 nan 0.000 0.473 264 K N 1.409 121.796 120.400 -0.021 0.000 2.103 264 K HA 0.204 4.524 4.320 -0.000 0.000 0.204 264 K C 2.220 178.735 176.600 -0.141 0.000 1.052 264 K CA 1.408 57.608 56.287 -0.144 0.000 0.945 264 K CB -1.491 30.779 32.500 -0.382 0.000 0.722 264 K HN 0.681 nan 8.250 nan 0.000 0.443 265 G N 0.263 108.983 108.800 -0.133 0.000 2.464 265 G HA2 0.033 3.993 3.960 -0.000 0.000 0.217 265 G HA3 0.033 3.993 3.960 -0.000 0.000 0.217 265 G C 1.681 176.454 174.900 -0.211 0.000 1.138 265 G CA 0.880 45.895 45.100 -0.142 0.000 0.793 265 G HN 0.466 nan 8.290 nan 0.000 0.539 266 I N -1.182 119.218 120.570 -0.283 0.000 2.628 266 I HA 0.184 4.354 4.170 -0.000 0.000 0.255 266 I C 1.564 177.191 176.117 -0.817 0.000 1.119 266 I CA 0.612 61.567 61.300 -0.575 0.000 1.448 266 I CB 0.143 37.686 38.000 -0.762 0.000 1.133 266 I HN 0.079 nan 8.210 nan 0.000 0.438 267 F N 0.231 119.919 119.950 -0.438 0.000 2.706 267 F HA 0.390 4.917 4.527 -0.000 0.000 0.308 267 F C 1.568 177.027 175.800 -0.568 0.000 1.095 267 F CA 0.239 57.870 58.000 -0.615 0.000 1.244 267 F CB 0.350 38.716 39.000 -1.057 0.000 1.063 267 F HN 0.070 nan 8.300 nan 0.000 0.582 268 G N 0.823 109.458 108.800 -0.276 0.000 2.182 268 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.248 268 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.248 268 G C -0.038 174.865 174.900 0.006 0.000 1.042 268 G CA -0.528 44.499 45.100 -0.121 0.000 0.775 268 G HN 0.087 nan 8.290 nan 0.000 0.501 269 F N 0.994 121.046 119.950 0.170 0.000 2.406 269 F HA 0.660 5.187 4.527 -0.000 0.000 0.327 269 F C 1.324 177.207 175.800 0.139 0.000 1.153 269 F CA -0.046 58.075 58.000 0.202 0.000 1.218 269 F CB 0.980 40.172 39.000 0.321 0.000 1.215 269 F HN 0.325 nan 8.300 nan 0.000 0.570 270 T N -3.037 111.765 114.554 0.414 0.000 2.858 270 T HA 0.350 4.700 4.350 -0.000 0.000 0.285 270 T C 0.177 175.113 174.700 0.393 0.000 1.052 270 T CA -0.748 61.529 62.100 0.294 0.000 1.009 270 T CB 1.353 70.330 68.868 0.180 0.000 1.241 270 T HN 0.318 nan 8.240 nan 0.000 0.542 271 D N 0.362 120.947 120.400 0.309 0.000 2.350 271 D HA 0.053 4.693 4.640 -0.000 0.000 0.216 271 D C 1.717 178.077 176.300 0.099 0.000 0.968 271 D CA 0.871 55.013 54.000 0.237 0.000 0.894 271 D CB -0.108 40.797 40.800 0.176 0.000 0.909 271 D HN 0.475 nan 8.370 nan 0.000 0.520 272 S N -0.048 115.706 115.700 0.091 0.000 2.524 272 S HA 0.015 4.484 4.470 -0.000 0.000 0.216 272 S C 0.381 174.974 174.600 -0.011 0.000 0.987 272 S CA -0.150 58.069 58.200 0.031 0.000 0.909 272 S CB 0.319 63.541 63.200 0.036 0.000 0.781 272 S HN 0.205 nan 8.310 nan 0.000 0.521 273 D N 2.430 122.829 120.400 -0.001 0.000 2.382 273 D HA 0.162 4.802 4.640 -0.000 0.000 0.245 273 D C 0.694 176.882 176.300 -0.187 0.000 1.120 273 D CA -0.226 53.710 54.000 -0.107 0.000 0.890 273 D CB 0.771 41.510 40.800 -0.103 0.000 1.201 273 D HN 0.367 nan 8.370 nan 0.000 0.433 274 C N 1.735 120.888 119.300 -0.244 0.000 2.679 274 C HA 0.153 4.613 4.460 -0.000 0.000 0.417 274 C C 2.529 177.362 174.990 -0.262 0.000 1.302 274 C CA -0.923 57.959 59.018 -0.227 0.000 1.973 274 C CB -0.814 26.790 27.740 -0.227 0.000 2.715 274 C HN 0.717 nan 8.230 nan 0.000 0.628 275 I N 1.063 121.511 120.570 -0.204 0.000 2.423 275 I HA 0.034 4.204 4.170 -0.000 0.000 0.254 275 I C 1.993 178.007 176.117 -0.172 0.000 1.151 275 I CA 1.900 63.079 61.300 -0.201 0.000 1.421 275 I CB -1.332 36.581 38.000 -0.145 0.000 1.079 275 I HN 0.834 nan 8.210 nan 0.000 0.431 276 G N 1.794 110.503 108.800 -0.151 0.000 2.446 276 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.217 276 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.217 276 G C 1.735 176.551 174.900 -0.140 0.000 1.168 276 G CA 0.822 45.871 45.100 -0.085 0.000 0.771 276 G HN 0.414 nan 8.290 nan 0.000 0.551 277 K N -0.329 119.827 120.400 -0.407 0.000 2.026 277 K HA -0.053 4.267 4.320 -0.000 0.000 0.208 277 K C 2.446 178.655 176.600 -0.652 0.000 1.048 277 K CA 1.071 56.940 56.287 -0.696 0.000 0.929 277 K CB -0.279 31.521 32.500 -1.166 0.000 0.713 277 K HN 0.238 nan 8.250 nan 0.000 0.439 278 I N 1.284 121.473 120.570 -0.635 0.000 2.194 278 I HA -0.295 3.875 4.170 -0.000 0.000 0.246 278 I C 2.300 178.373 176.117 -0.073 0.000 1.093 278 I CA 1.675 62.716 61.300 -0.431 0.000 1.355 278 I CB -0.381 37.466 38.000 -0.256 0.000 1.046 278 I HN 0.157 nan 8.210 nan 0.000 0.413 279 S N -0.923 114.761 115.700 -0.026 0.000 2.575 279 S HA 0.008 4.478 4.470 -0.000 0.000 0.215 279 S C 1.838 176.523 174.600 0.142 0.000 0.966 279 S CA -0.291 57.953 58.200 0.073 0.000 0.911 279 S CB -0.895 62.336 63.200 0.052 0.000 0.780 279 S HN 0.385 nan 8.310 nan 0.000 0.514 280 F N 4.096 124.100 119.950 0.090 0.000 2.126 280 F HA 0.088 4.615 4.527 -0.000 0.000 0.299 280 F C -1.235 174.701 175.800 0.226 0.000 1.096 280 F CA 0.686 58.807 58.000 0.202 0.000 1.255 280 F CB -1.485 37.732 39.000 0.363 0.000 0.997 280 F HN 0.182 nan 8.300 nan 0.000 0.479 281 P HA -0.259 nan 4.420 nan 0.000 0.217 281 P C 1.557 178.815 177.300 -0.071 0.000 1.148 281 P CA 2.471 65.529 63.100 -0.070 0.000 0.834 281 P CB -0.389 31.271 31.700 -0.067 0.000 0.783 282 A N -0.781 122.018 122.820 -0.035 0.000 1.933 282 A HA -0.177 4.143 4.320 -0.000 0.000 0.218 282 A C 2.061 179.606 177.584 -0.065 0.000 1.175 282 A CA 1.331 53.374 52.037 0.011 0.000 0.628 282 A CB -1.333 17.683 19.000 0.026 0.000 0.814 282 A HN 0.049 nan 8.150 nan 0.000 0.444 283 I N -0.193 120.260 120.570 -0.196 0.000 2.179 283 I HA -0.255 3.915 4.170 -0.000 0.000 0.242 283 I C 2.603 178.713 176.117 -0.012 0.000 1.088 283 I CA 2.006 63.230 61.300 -0.126 0.000 1.357 283 I CB -1.529 36.436 38.000 -0.058 0.000 1.051 283 I HN 0.552 nan 8.210 nan 0.000 0.409 284 Q N 0.620 120.248 119.800 -0.285 0.000 2.224 284 Q HA -0.093 4.247 4.340 -0.000 0.000 0.203 284 Q C 2.208 178.387 176.000 0.299 0.000 0.970 284 Q CA 1.548 57.352 55.803 0.002 0.000 0.865 284 Q CB 0.085 28.617 28.738 -0.344 0.000 0.922 284 Q HN 0.492 nan 8.270 nan 0.000 0.445 285 A N 0.298 123.244 122.820 0.209 0.000 1.930 285 A HA 0.052 4.372 4.320 -0.000 0.000 0.215 285 A C 2.257 179.960 177.584 0.199 0.000 1.176 285 A CA 1.084 53.303 52.037 0.302 0.000 0.632 285 A CB -0.784 18.386 19.000 0.283 0.000 0.819 285 A HN 0.503 nan 8.150 nan 0.000 0.445 286 A N 0.754 123.693 122.820 0.198 0.000 1.927 286 A HA -0.117 4.203 4.320 -0.000 0.000 0.220 286 A C 0.066 177.779 177.584 0.216 0.000 1.185 286 A CA 1.946 54.103 52.037 0.201 0.000 0.639 286 A CB -1.588 17.354 19.000 -0.096 0.000 0.820 286 A HN 0.504 nan 8.150 nan 0.000 0.451 287 P HA 0.018 nan 4.420 nan 0.000 0.242 287 P C 0.829 178.042 177.300 -0.145 0.000 1.197 287 P CA 0.985 64.139 63.100 0.091 0.000 0.765 287 P CB -0.031 31.573 31.700 -0.160 0.000 0.936 288 S N -0.815 114.708 115.700 -0.296 0.000 2.522 288 S HA 0.054 4.524 4.470 -0.000 0.000 0.227 288 S C 0.409 174.732 174.600 -0.462 0.000 0.986 288 S CA 0.499 58.450 58.200 -0.415 0.000 0.929 288 S CB -0.488 62.315 63.200 -0.661 0.000 0.769 288 S HN 0.098 nan 8.310 nan 0.000 0.529 289 F N 1.644 121.662 119.950 0.115 0.000 2.388 289 F HA 0.333 4.860 4.527 -0.000 0.000 0.358 289 F C 1.474 177.262 175.800 -0.019 0.000 1.122 289 F CA -1.642 56.290 58.000 -0.115 0.000 1.056 289 F CB 0.788 39.463 39.000 -0.542 0.000 1.155 289 F HN -0.026 nan 8.300 nan 0.000 0.461 290 S N 1.303 117.042 115.700 0.064 0.000 2.407 290 S HA -0.316 4.154 4.470 -0.000 0.000 0.235 290 S C 1.209 175.870 174.600 0.101 0.000 1.036 290 S CA 1.667 59.769 58.200 -0.164 0.000 1.013 290 S CB -1.045 61.666 63.200 -0.816 0.000 0.820 290 S HN 0.832 nan 8.310 nan 0.000 0.476 291 N N 0.342 119.043 118.700 0.001 0.000 2.501 291 N HA 0.116 4.856 4.740 -0.000 0.000 0.195 291 N C 0.920 176.442 175.510 0.020 0.000 1.213 291 N CA 0.421 53.490 53.050 0.033 0.000 0.864 291 N CB -0.046 38.453 38.487 0.020 0.000 0.999 291 N HN 0.268 nan 8.380 nan 0.000 0.454 292 S N -0.175 115.528 115.700 0.005 0.000 2.501 292 S HA 0.148 4.618 4.470 -0.000 0.000 0.220 292 S C -0.310 173.989 174.600 -0.501 0.000 0.997 292 S CA 0.138 58.228 58.200 -0.185 0.000 0.919 292 S CB -0.015 63.057 63.200 -0.215 0.000 0.778 292 S HN 0.363 nan 8.310 nan 0.000 0.523 293 F N 1.639 121.624 119.950 0.058 0.000 2.523 293 F HA 0.358 4.885 4.527 -0.000 0.000 0.322 293 F C -1.864 173.852 175.800 -0.140 0.000 1.361 293 F CA -2.249 55.703 58.000 -0.080 0.000 1.151 293 F CB 1.013 39.841 39.000 -0.288 0.000 1.391 293 F HN -0.037 nan 8.300 nan 0.000 0.566 294 P HA -0.240 nan 4.420 nan 0.000 0.218 294 P C 1.190 178.448 177.300 -0.070 0.000 1.148 294 P CA 1.499 64.597 63.100 -0.003 0.000 0.822 294 P CB 0.266 31.963 31.700 -0.006 0.000 0.784 295 Q N 0.482 120.211 119.800 -0.118 0.000 2.226 295 Q HA -0.119 4.221 4.340 -0.000 0.000 0.204 295 Q C 2.234 178.079 176.000 -0.257 0.000 0.975 295 Q CA 1.442 57.142 55.803 -0.172 0.000 0.866 295 Q CB -1.115 27.494 28.738 -0.215 0.000 0.915 295 Q HN 0.448 nan 8.270 nan 0.000 0.440 296 I N -4.594 115.722 120.570 -0.424 0.000 3.526 296 I HA 0.298 4.468 4.170 -0.000 0.000 0.294 296 I C 0.181 175.834 176.117 -0.773 0.000 1.229 296 I CA -0.139 60.763 61.300 -0.664 0.000 1.408 296 I CB 0.190 37.577 38.000 -1.022 0.000 1.127 296 I HN -0.181 nan 8.210 nan 0.000 0.439 297 F N 1.990 121.780 119.950 -0.268 0.000 2.482 297 F HA 0.615 5.142 4.527 -0.000 0.000 0.331 297 F C 1.170 176.899 175.800 -0.120 0.000 1.115 297 F CA -1.101 56.705 58.000 -0.324 0.000 0.955 297 F CB 1.325 40.060 39.000 -0.441 0.000 1.136 297 F HN -0.101 nan 8.300 nan 0.000 0.452 298 R N 1.709 122.300 120.500 0.152 0.000 3.572 298 R HA 0.065 4.405 4.340 -0.000 0.000 0.186 298 R C 0.271 176.623 176.300 0.087 0.000 1.727 298 R CA 0.372 56.537 56.100 0.108 0.000 1.267 298 R CB -2.017 28.361 30.300 0.130 0.000 1.318 298 R HN 0.805 nan 8.270 nan 0.000 0.718 299 D N -0.218 120.225 120.400 0.071 0.000 3.068 299 D HA -0.208 4.432 4.640 -0.000 0.000 0.219 299 D C -0.320 176.016 176.300 0.060 0.000 1.175 299 D CA 1.661 55.696 54.000 0.059 0.000 0.942 299 D CB -0.414 40.414 40.800 0.047 0.000 1.127 299 D HN 0.777 nan 8.370 nan 0.000 0.404 300 R N -0.126 120.410 120.500 0.060 0.000 2.590 300 R HA 0.233 4.573 4.340 -0.000 0.000 0.274 300 R C 1.702 177.996 176.300 -0.011 0.000 1.061 300 R CA 1.044 57.161 56.100 0.029 0.000 1.081 300 R CB 0.359 30.670 30.300 0.018 0.000 0.984 300 R HN 0.189 nan 8.270 nan 0.000 0.448 301 T N -3.504 111.066 114.554 0.026 0.000 3.043 301 T HA -0.015 4.335 4.350 -0.000 0.000 0.272 301 T C 0.652 175.395 174.700 0.071 0.000 0.990 301 T CA -0.237 61.893 62.100 0.049 0.000 0.897 301 T CB 0.206 69.210 68.868 0.226 0.000 1.111 301 T HN 0.661 nan 8.240 nan 0.000 0.529 302 D N 1.306 121.732 120.400 0.043 0.000 2.328 302 D HA 0.119 4.759 4.640 -0.000 0.000 0.221 302 D C 0.416 176.738 176.300 0.037 0.000 1.072 302 D CA -0.447 53.590 54.000 0.061 0.000 0.850 302 D CB -0.172 40.665 40.800 0.062 0.000 0.922 302 D HN 0.471 nan 8.370 nan 0.000 0.516 303 I N 1.739 122.283 120.570 -0.043 0.000 2.396 303 I HA -0.005 4.165 4.170 -0.000 0.000 0.289 303 I C 0.849 177.019 176.117 0.089 0.000 1.056 303 I CA -0.476 60.795 61.300 -0.047 0.000 1.365 303 I CB 0.803 38.569 38.000 -0.391 0.000 1.407 303 I HN -0.196 nan 8.210 nan 0.000 0.509 304 Q N 4.523 124.397 119.800 0.125 0.000 2.304 304 Q HA -0.041 4.299 4.340 -0.000 0.000 0.301 304 Q C -0.579 175.453 176.000 0.054 0.000 1.063 304 Q CA 0.405 56.261 55.803 0.089 0.000 0.947 304 Q CB 1.049 29.824 28.738 0.061 0.000 1.201 304 Q HN 0.738 nan 8.270 nan 0.000 0.389 305 C N 5.356 124.580 119.300 -0.128 0.000 2.379 305 C HA 0.672 5.132 4.460 -0.000 0.000 0.323 305 C C -0.958 173.832 174.990 -0.334 0.000 1.262 305 C CA -0.916 57.819 59.018 -0.472 0.000 1.581 305 C CB 0.309 27.739 27.740 -0.516 0.000 2.221 305 C HN 0.738 nan 8.230 nan 0.000 0.497 306 L N 7.505 128.534 121.223 -0.324 0.000 2.325 306 L HA 0.695 5.035 4.340 -0.000 0.000 0.281 306 L C -0.733 175.971 176.870 -0.277 0.000 1.004 306 L CA -0.200 54.479 54.840 -0.268 0.000 0.823 306 L CB 1.180 43.096 42.059 -0.239 0.000 1.236 306 L HN 0.672 nan 8.230 nan 0.000 0.415 307 I N 8.010 128.384 120.570 -0.326 0.000 2.371 307 I HA 0.376 4.546 4.170 -0.000 0.000 0.282 307 I C -2.240 173.709 176.117 -0.280 0.000 1.031 307 I CA -1.602 59.435 61.300 -0.439 0.000 1.180 307 I CB 1.509 39.029 38.000 -0.800 0.000 1.336 307 I HN 0.469 nan 8.210 nan 0.000 0.467 308 P HA 0.351 nan 4.420 nan 0.000 0.290 308 P C -0.840 176.516 177.300 0.092 0.000 1.276 308 P CA -0.223 62.919 63.100 0.070 0.000 0.808 308 P CB 1.615 33.369 31.700 0.090 0.000 0.966 309 C N -0.067 119.384 119.300 0.251 0.000 3.231 309 C HA 0.795 5.255 4.460 -0.000 0.000 0.343 309 C C -0.157 174.901 174.990 0.112 0.000 1.349 309 C CA -1.117 57.995 59.018 0.156 0.000 1.209 309 C CB 0.979 28.804 27.740 0.141 0.000 1.475 309 C HN 0.674 nan 8.230 nan 0.000 0.460 310 A N 1.124 123.975 122.820 0.052 0.000 2.445 310 A HA 0.489 4.809 4.320 -0.000 0.000 0.242 310 A C 1.207 178.794 177.584 0.006 0.000 1.075 310 A CA -0.336 51.661 52.037 -0.067 0.000 0.777 310 A CB 0.050 19.061 19.000 0.019 0.000 1.013 310 A HN 1.264 nan 8.150 nan 0.000 0.493 311 I N 1.226 121.701 120.570 -0.158 0.000 2.399 311 I HA -0.202 3.968 4.170 -0.000 0.000 0.254 311 I C 1.834 178.022 176.117 0.119 0.000 1.146 311 I CA 2.161 63.411 61.300 -0.083 0.000 1.412 311 I CB -0.844 37.060 38.000 -0.159 0.000 1.076 311 I HN 0.885 nan 8.210 nan 0.000 0.432 312 D N -0.432 120.077 120.400 0.182 0.000 2.378 312 D HA -0.205 4.435 4.640 -0.000 0.000 0.222 312 D C 1.547 178.037 176.300 0.315 0.000 0.980 312 D CA 0.684 54.908 54.000 0.374 0.000 0.907 312 D CB -0.309 40.822 40.800 0.551 0.000 0.899 312 D HN 0.344 nan 8.370 nan 0.000 0.527 313 Q N 0.111 120.090 119.800 0.299 0.000 2.384 313 Q HA 0.015 4.355 4.340 -0.000 0.000 0.207 313 Q C 1.159 177.337 176.000 0.296 0.000 0.904 313 Q CA 0.407 56.413 55.803 0.339 0.000 0.933 313 Q CB 0.070 29.006 28.738 0.331 0.000 1.077 313 Q HN 0.389 nan 8.270 nan 0.000 0.522 314 D N 1.373 121.939 120.400 0.277 0.000 2.149 314 D HA -0.152 4.488 4.640 -0.000 0.000 0.194 314 D C -0.842 175.449 176.300 -0.016 0.000 1.001 314 D CA 1.467 55.605 54.000 0.229 0.000 0.849 314 D CB -0.316 40.522 40.800 0.064 0.000 0.939 314 D HN 0.175 nan 8.370 nan 0.000 0.449 315 P HA -0.195 nan 4.420 nan 0.000 0.217 315 P C 0.957 178.054 177.300 -0.338 0.000 1.148 315 P CA 1.308 64.144 63.100 -0.441 0.000 0.828 315 P CB -0.285 31.012 31.700 -0.671 0.000 0.783 316 Y N -0.856 119.328 120.300 -0.194 0.000 2.200 316 Y HA -0.086 4.464 4.550 -0.000 0.000 0.290 316 Y C 2.379 178.120 175.900 -0.264 0.000 1.137 316 Y CA 1.328 59.331 58.100 -0.162 0.000 1.163 316 Y CB -1.203 36.906 38.460 -0.586 0.000 0.988 316 Y HN -0.139 nan 8.280 nan 0.000 0.518 317 F N -1.419 118.702 119.950 0.285 0.000 2.743 317 F HA 0.088 4.615 4.527 -0.000 0.000 0.297 317 F C 2.315 178.178 175.800 0.105 0.000 1.131 317 F CA 0.153 58.258 58.000 0.176 0.000 1.426 317 F CB -0.134 38.946 39.000 0.133 0.000 1.116 317 F HN -0.166 nan 8.300 nan 0.000 0.583 318 R N 0.693 121.277 120.500 0.139 0.000 2.073 318 R HA -0.126 4.213 4.340 -0.000 0.000 0.229 318 R C 2.362 178.700 176.300 0.064 0.000 1.120 318 R CA 1.130 57.257 56.100 0.046 0.000 0.967 318 R CB -0.218 30.015 30.300 -0.111 0.000 0.862 318 R HN 0.287 nan 8.270 nan 0.000 0.436 319 M N 0.182 119.817 119.600 0.058 0.000 2.117 319 M HA -0.148 4.332 4.480 -0.000 0.000 0.262 319 M C 1.462 177.878 176.300 0.194 0.000 1.065 319 M CA 1.915 57.281 55.300 0.110 0.000 1.114 319 M CB -0.165 32.528 32.600 0.155 0.000 1.361 319 M HN 0.108 nan 8.290 nan 0.000 0.408 320 T N 0.923 115.632 114.554 0.258 0.000 2.652 320 T HA -0.162 4.188 4.350 -0.000 0.000 0.267 320 T C 1.757 176.643 174.700 0.309 0.000 1.039 320 T CA 1.875 64.174 62.100 0.331 0.000 1.153 320 T CB -0.365 68.739 68.868 0.394 0.000 0.863 320 T HN 0.488 nan 8.240 nan 0.000 0.428 321 R N 0.846 121.492 120.500 0.244 0.000 2.117 321 R HA -0.123 4.217 4.340 -0.000 0.000 0.243 321 R C 2.247 178.642 176.300 0.159 0.000 1.143 321 R CA 1.738 57.953 56.100 0.192 0.000 0.968 321 R CB -0.343 30.038 30.300 0.136 0.000 0.863 321 R HN 0.382 nan 8.270 nan 0.000 0.444 322 D N -0.443 120.038 120.400 0.136 0.000 2.117 322 D HA -0.138 4.502 4.640 -0.000 0.000 0.197 322 D C 1.854 178.217 176.300 0.105 0.000 0.987 322 D CA 1.507 55.567 54.000 0.101 0.000 0.829 322 D CB 0.075 40.923 40.800 0.081 0.000 0.961 322 D HN 0.203 nan 8.370 nan 0.000 0.460 323 V N -1.970 118.030 119.914 0.144 0.000 2.951 323 V HA 0.153 4.273 4.120 -0.000 0.000 0.255 323 V C 2.162 178.291 176.094 0.058 0.000 1.088 323 V CA 0.939 63.298 62.300 0.099 0.000 1.109 323 V CB -0.658 31.248 31.823 0.138 0.000 0.724 323 V HN 0.107 nan 8.190 nan 0.000 0.471 324 A N 2.374 125.312 122.820 0.197 0.000 1.881 324 A HA -0.168 4.152 4.320 -0.000 0.000 0.219 324 A C 1.014 178.612 177.584 0.022 0.000 1.215 324 A CA 2.655 54.818 52.037 0.209 0.000 0.648 324 A CB -2.184 17.048 19.000 0.388 0.000 0.832 324 A HN 0.654 nan 8.150 nan 0.000 0.455 325 P HA -0.179 nan 4.420 nan 0.000 0.216 325 P C 1.144 178.380 177.300 -0.106 0.000 1.153 325 P CA 1.380 64.464 63.100 -0.027 0.000 0.848 325 P CB -0.319 31.385 31.700 0.008 0.000 0.787 326 R N 0.386 120.816 120.500 -0.115 0.000 2.211 326 R HA -0.079 4.261 4.340 -0.000 0.000 0.240 326 R C 1.990 178.070 176.300 -0.366 0.000 1.144 326 R CA 1.403 57.392 56.100 -0.186 0.000 0.992 326 R CB -0.805 29.396 30.300 -0.165 0.000 0.869 326 R HN 0.405 nan 8.270 nan 0.000 0.462 327 I N -4.548 115.766 120.570 -0.427 0.000 3.707 327 I HA 0.435 4.605 4.170 -0.000 0.000 0.330 327 I C 0.447 176.157 176.117 -0.679 0.000 1.572 327 I CA -0.102 60.855 61.300 -0.572 0.000 1.104 327 I CB 0.908 38.513 38.000 -0.658 0.000 1.240 327 I HN 0.097 nan 8.210 nan 0.000 0.475 328 G N 1.117 109.661 108.800 -0.427 0.000 2.179 328 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.257 328 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.257 328 G C -0.418 174.301 174.900 -0.301 0.000 1.010 328 G CA 0.424 45.313 45.100 -0.352 0.000 0.736 328 G HN 0.508 nan 8.290 nan 0.000 0.513 329 Y N 0.198 120.406 120.300 -0.155 0.000 2.487 329 Y HA 0.618 5.168 4.550 -0.000 0.000 0.337 329 Y C -1.670 174.264 175.900 0.057 0.000 1.076 329 Y CA -2.958 55.089 58.100 -0.088 0.000 1.115 329 Y CB 1.575 39.840 38.460 -0.324 0.000 1.235 329 Y HN -0.018 nan 8.280 nan 0.000 0.468 330 P HA 0.139 nan 4.420 nan 0.000 0.274 330 P C -1.090 176.369 177.300 0.265 0.000 1.231 330 P CA -0.497 62.733 63.100 0.216 0.000 0.790 330 P CB 1.181 32.978 31.700 0.161 0.000 0.951 331 K N 2.570 123.074 120.400 0.173 0.000 2.298 331 K HA 0.267 4.587 4.320 -0.000 0.000 0.280 331 K C -1.840 174.809 176.600 0.081 0.000 1.032 331 K CA -1.487 54.894 56.287 0.156 0.000 0.958 331 K CB -0.058 32.503 32.500 0.103 0.000 0.978 331 K HN 0.436 nan 8.250 nan 0.000 0.472 332 P HA 0.111 nan 4.420 nan 0.000 0.279 332 P C -1.105 176.142 177.300 -0.087 0.000 1.239 332 P CA -0.408 62.649 63.100 -0.070 0.000 0.789 332 P CB 1.303 32.922 31.700 -0.134 0.000 0.933 333 A N 3.147 125.881 122.820 -0.143 0.000 2.286 333 A HA 0.619 4.939 4.320 -0.000 0.000 0.286 333 A C -0.518 176.953 177.584 -0.189 0.000 1.097 333 A CA -0.334 51.618 52.037 -0.141 0.000 0.821 333 A CB -0.007 18.894 19.000 -0.166 0.000 1.076 333 A HN 0.493 nan 8.150 nan 0.000 0.490 334 L N 0.088 121.204 121.223 -0.179 0.000 2.371 334 L HA 0.608 4.948 4.340 -0.000 0.000 0.262 334 L C -0.718 175.988 176.870 -0.272 0.000 1.006 334 L CA 0.054 54.727 54.840 -0.277 0.000 0.818 334 L CB 1.986 43.829 42.059 -0.360 0.000 1.354 334 L HN 0.603 nan 8.230 nan 0.000 0.415 335 L N 2.837 123.919 121.223 -0.235 0.000 2.457 335 L HA 0.437 4.777 4.340 -0.000 0.000 0.266 335 L C -1.068 175.850 176.870 0.079 0.000 0.979 335 L CA -0.662 54.175 54.840 -0.006 0.000 0.857 335 L CB 1.081 43.260 42.059 0.201 0.000 1.213 335 L HN 0.539 nan 8.230 nan 0.000 0.418 336 H N 1.510 120.608 119.070 0.047 0.000 2.502 336 H HA 0.431 4.987 4.556 -0.000 0.000 0.327 336 H C 0.004 175.030 175.328 -0.503 0.000 1.099 336 H CA -0.379 55.554 56.048 -0.192 0.000 1.323 336 H CB 1.912 31.454 29.762 -0.366 0.000 1.450 336 H HN 0.526 nan 8.280 nan 0.000 0.502 337 S N 1.396 116.719 115.700 -0.629 0.000 2.578 337 S HA 0.424 4.894 4.470 -0.000 0.000 0.301 337 S C 0.430 174.719 174.600 -0.518 0.000 1.091 337 S CA -0.841 56.708 58.200 -1.085 0.000 1.032 337 S CB 1.706 63.794 63.200 -1.854 0.000 1.064 337 S HN 0.669 nan 8.310 nan 0.000 0.508 338 T N -0.287 113.895 114.554 -0.620 0.000 2.754 338 T HA 0.516 4.866 4.350 -0.000 0.000 0.286 338 T C -0.283 174.151 174.700 -0.443 0.000 0.997 338 T CA -0.476 61.111 62.100 -0.856 0.000 0.982 338 T CB -0.335 67.856 68.868 -1.129 0.000 1.027 338 T HN 0.438 nan 8.240 nan 0.000 0.529 339 F N 0.337 120.284 119.950 -0.004 0.000 2.399 339 F HA 0.448 4.975 4.527 -0.000 0.000 0.342 339 F C 0.292 176.098 175.800 0.011 0.000 1.106 339 F CA -1.505 56.524 58.000 0.048 0.000 1.196 339 F CB 0.341 39.389 39.000 0.081 0.000 1.163 339 F HN 0.529 nan 8.300 nan 0.000 0.547 340 F N 5.453 125.376 119.950 -0.045 0.000 2.445 340 F HA 0.386 4.913 4.527 -0.000 0.000 0.359 340 F C -2.216 173.471 175.800 -0.189 0.000 1.101 340 F CA -3.002 54.739 58.000 -0.431 0.000 1.177 340 F CB 0.292 38.935 39.000 -0.594 0.000 1.110 340 F HN 0.251 nan 8.300 nan 0.000 0.522 341 P HA 0.108 nan 4.420 nan 0.000 0.266 341 P C -1.012 176.207 177.300 -0.134 0.000 1.195 341 P CA -0.068 62.901 63.100 -0.218 0.000 0.768 341 P CB 0.534 32.140 31.700 -0.156 0.000 0.838 342 A N 2.904 125.667 122.820 -0.095 0.000 2.332 342 A HA 0.186 4.506 4.320 -0.000 0.000 0.258 342 A C 1.480 179.050 177.584 -0.023 0.000 1.087 342 A CA -0.358 51.636 52.037 -0.072 0.000 0.802 342 A CB -0.403 18.534 19.000 -0.105 0.000 1.042 342 A HN 0.630 nan 8.150 nan 0.000 0.489 343 L N 0.131 121.361 121.223 0.010 0.000 2.042 343 L HA -0.227 4.113 4.340 -0.000 0.000 0.210 343 L C 2.450 179.329 176.870 0.015 0.000 1.076 343 L CA 1.332 56.180 54.840 0.013 0.000 0.749 343 L CB -0.371 41.717 42.059 0.048 0.000 0.893 343 L HN 0.766 nan 8.230 nan 0.000 0.432 344 Q N 0.098 119.902 119.800 0.006 0.000 2.364 344 Q HA 0.099 4.439 4.340 -0.000 0.000 0.209 344 Q C 0.925 176.887 176.000 -0.064 0.000 0.977 344 Q CA 0.995 56.815 55.803 0.028 0.000 0.885 344 Q CB -0.275 28.456 28.738 -0.011 0.000 0.941 344 Q HN 0.494 nan 8.270 nan 0.000 0.464 345 G N -1.064 107.656 108.800 -0.133 0.000 2.329 345 G HA2 0.286 4.246 3.960 -0.000 0.000 0.308 345 G HA3 0.286 4.246 3.960 -0.000 0.000 0.308 345 G C -0.214 174.557 174.900 -0.215 0.000 1.587 345 G CA -0.424 44.500 45.100 -0.293 0.000 0.978 345 G HN 0.070 nan 8.290 nan 0.000 0.685 346 A N -0.118 122.580 122.820 -0.204 0.000 2.259 346 A HA 0.109 4.429 4.320 -0.000 0.000 0.212 346 A C 2.083 179.578 177.584 -0.148 0.000 1.178 346 A CA 2.136 54.092 52.037 -0.136 0.000 0.734 346 A CB -0.248 18.699 19.000 -0.089 0.000 0.774 346 A HN 0.693 nan 8.150 nan 0.000 0.481 347 Q N -0.285 119.402 119.800 -0.188 0.000 2.224 347 Q HA 0.014 4.354 4.340 -0.000 0.000 0.203 347 Q C 0.368 176.268 176.000 -0.166 0.000 0.970 347 Q CA 1.417 57.115 55.803 -0.175 0.000 0.865 347 Q CB -0.164 28.466 28.738 -0.180 0.000 0.922 347 Q HN 0.536 nan 8.270 nan 0.000 0.445 348 T N -0.039 114.416 114.554 -0.164 0.000 2.916 348 T HA 0.514 4.864 4.350 -0.000 0.000 0.292 348 T C -0.725 173.870 174.700 -0.175 0.000 1.064 348 T CA -1.141 60.852 62.100 -0.179 0.000 1.011 348 T CB 1.657 70.435 68.868 -0.150 0.000 1.152 348 T HN 0.094 nan 8.240 nan 0.000 0.510 349 K N 0.645 120.907 120.400 -0.230 0.000 2.095 349 K HA 0.666 4.986 4.320 -0.000 0.000 0.252 349 K C 0.102 176.615 176.600 -0.146 0.000 0.977 349 K CA -0.888 55.296 56.287 -0.171 0.000 0.900 349 K CB 1.045 33.377 32.500 -0.281 0.000 1.060 349 K HN 0.604 nan 8.250 nan 0.000 0.449 350 M N 2.000 121.516 119.600 -0.140 0.000 2.250 350 M HA -0.006 4.474 4.480 -0.000 0.000 0.337 350 M C -0.777 175.371 176.300 -0.253 0.000 1.161 350 M CA 0.986 56.113 55.300 -0.288 0.000 1.088 350 M CB 0.438 32.747 32.600 -0.485 0.000 1.639 350 M HN 0.809 nan 8.290 nan 0.000 0.447 351 S N 3.123 118.715 115.700 -0.181 0.000 2.614 351 S HA 0.619 5.089 4.470 -0.000 0.000 0.275 351 S C 0.365 175.040 174.600 0.126 0.000 1.161 351 S CA -0.205 58.031 58.200 0.061 0.000 0.969 351 S CB 1.471 64.684 63.200 0.022 0.000 1.059 351 S HN 0.894 nan 8.310 nan 0.000 0.482 352 A N 3.717 126.716 122.820 0.298 0.000 2.084 352 A HA -0.021 4.299 4.320 -0.000 0.000 0.221 352 A C 2.164 179.885 177.584 0.228 0.000 1.161 352 A CA 2.353 54.593 52.037 0.339 0.000 0.653 352 A CB -1.032 18.179 19.000 0.353 0.000 0.802 352 A HN 0.862 nan 8.150 nan 0.000 0.457 353 S N -0.190 115.598 115.700 0.148 0.000 2.365 353 S HA -0.175 4.295 4.470 -0.000 0.000 0.221 353 S C 1.017 175.670 174.600 0.088 0.000 1.037 353 S CA 1.523 59.782 58.200 0.099 0.000 1.060 353 S CB -0.371 62.868 63.200 0.065 0.000 0.974 353 S HN 0.748 nan 8.310 nan 0.000 0.427 354 D N 2.140 122.575 120.400 0.059 0.000 2.479 354 D HA 0.237 4.877 4.640 -0.000 0.000 0.218 354 D C -1.518 174.810 176.300 0.047 0.000 1.131 354 D CA -2.458 51.563 54.000 0.035 0.000 0.916 354 D CB 1.054 41.849 40.800 -0.009 0.000 1.022 354 D HN 0.056 nan 8.370 nan 0.000 0.515 355 P HA -0.154 nan 4.420 nan 0.000 0.223 355 P C 0.535 177.890 177.300 0.093 0.000 1.144 355 P CA 0.708 63.963 63.100 0.258 0.000 0.783 355 P CB 0.407 32.317 31.700 0.350 0.000 0.771 356 N N 0.111 118.806 118.700 -0.007 0.000 2.457 356 N HA -0.055 4.685 4.740 -0.000 0.000 0.180 356 N C 1.703 177.109 175.510 -0.173 0.000 1.050 356 N CA 1.279 54.254 53.050 -0.124 0.000 0.906 356 N CB -0.264 38.122 38.487 -0.167 0.000 0.968 356 N HN 0.324 nan 8.380 nan 0.000 0.445 357 S N -1.092 114.529 115.700 -0.132 0.000 2.575 357 S HA 0.203 4.673 4.470 -0.000 0.000 0.215 357 S C 0.675 175.165 174.600 -0.184 0.000 0.966 357 S CA -0.497 57.624 58.200 -0.132 0.000 0.911 357 S CB 0.308 63.437 63.200 -0.118 0.000 0.780 357 S HN -0.073 nan 8.310 nan 0.000 0.514 358 S N 1.556 117.084 115.700 -0.286 0.000 2.621 358 S HA 0.658 5.128 4.470 -0.000 0.000 0.302 358 S C -0.678 173.651 174.600 -0.452 0.000 1.093 358 S CA -0.808 57.089 58.200 -0.506 0.000 1.017 358 S CB 1.127 63.794 63.200 -0.887 0.000 1.077 358 S HN 0.286 nan 8.310 nan 0.000 0.517 359 I N 2.630 122.959 120.570 -0.401 0.000 2.382 359 I HA 0.353 4.523 4.170 -0.000 0.000 0.285 359 I C -0.936 175.024 176.117 -0.263 0.000 1.007 359 I CA -0.325 60.852 61.300 -0.204 0.000 1.142 359 I CB 0.253 38.209 38.000 -0.074 0.000 1.289 359 I HN 0.519 nan 8.210 nan 0.000 0.453 360 F N 4.912 124.870 119.950 0.012 0.000 2.382 360 F HA 0.263 4.790 4.527 -0.000 0.000 0.331 360 F C 1.621 177.395 175.800 -0.044 0.000 1.121 360 F CA -0.505 57.500 58.000 0.008 0.000 1.183 360 F CB 0.913 39.921 39.000 0.013 0.000 1.207 360 F HN 0.319 nan 8.300 nan 0.000 0.555 361 L N 0.816 122.119 121.223 0.134 0.000 2.549 361 L HA -0.083 4.257 4.340 -0.000 0.000 0.229 361 L C 1.527 178.422 176.870 0.042 0.000 1.158 361 L CA 0.986 55.807 54.840 -0.032 0.000 0.842 361 L CB -1.003 40.950 42.059 -0.176 0.000 0.952 361 L HN 0.796 nan 8.230 nan 0.000 0.452 362 T N -6.210 108.403 114.554 0.099 0.000 3.044 362 T HA 0.132 4.482 4.350 -0.000 0.000 0.260 362 T C 0.522 175.263 174.700 0.067 0.000 1.019 362 T CA -0.570 61.567 62.100 0.062 0.000 0.921 362 T CB 0.064 68.942 68.868 0.017 0.000 1.053 362 T HN -0.041 nan 8.240 nan 0.000 0.533 363 D N 4.039 124.506 120.400 0.112 0.000 2.443 363 D HA 0.190 4.830 4.640 -0.000 0.000 0.239 363 D C 0.926 177.262 176.300 0.060 0.000 1.136 363 D CA 0.498 54.560 54.000 0.104 0.000 0.879 363 D CB 1.233 42.112 40.800 0.133 0.000 1.195 363 D HN 0.479 nan 8.370 nan 0.000 0.443 364 T N -1.622 112.962 114.554 0.051 0.000 2.788 364 T HA 0.431 4.781 4.350 -0.000 0.000 0.287 364 T C 1.368 176.089 174.700 0.036 0.000 1.007 364 T CA -0.342 61.780 62.100 0.037 0.000 1.005 364 T CB 1.213 70.100 68.868 0.032 0.000 1.012 364 T HN 0.272 nan 8.240 nan 0.000 0.530 365 A N 0.832 123.668 122.820 0.027 0.000 1.940 365 A HA -0.087 4.233 4.320 -0.000 0.000 0.219 365 A C 2.339 179.941 177.584 0.029 0.000 1.176 365 A CA 1.541 53.593 52.037 0.025 0.000 0.631 365 A CB -0.843 18.169 19.000 0.019 0.000 0.814 365 A HN 0.811 nan 8.150 nan 0.000 0.446 366 K N -0.081 120.337 120.400 0.030 0.000 2.025 366 K HA -0.146 4.174 4.320 -0.000 0.000 0.207 366 K C 2.105 178.731 176.600 0.042 0.000 1.049 366 K CA 1.904 58.210 56.287 0.032 0.000 0.933 366 K CB -0.383 32.134 32.500 0.028 0.000 0.714 366 K HN 0.690 nan 8.250 nan 0.000 0.438 367 Q N 0.101 119.931 119.800 0.050 0.000 2.170 367 Q HA -0.079 4.261 4.340 -0.000 0.000 0.203 367 Q C 2.228 178.273 176.000 0.074 0.000 0.976 367 Q CA 1.356 57.200 55.803 0.068 0.000 0.858 367 Q CB -0.072 28.713 28.738 0.079 0.000 0.907 367 Q HN 0.337 nan 8.270 nan 0.000 0.433 368 I N 0.750 121.357 120.570 0.061 0.000 2.202 368 I HA -0.282 3.888 4.170 -0.000 0.000 0.242 368 I C 2.511 178.665 176.117 0.061 0.000 1.091 368 I CA 1.142 62.478 61.300 0.060 0.000 1.368 368 I CB -0.299 37.725 38.000 0.040 0.000 1.058 368 I HN 0.142 nan 8.210 nan 0.000 0.410 369 K N 0.798 121.227 120.400 0.048 0.000 2.057 369 K HA -0.179 4.141 4.320 -0.000 0.000 0.207 369 K C 2.044 178.668 176.600 0.040 0.000 1.049 369 K CA 2.010 58.321 56.287 0.040 0.000 0.931 369 K CB -0.106 32.411 32.500 0.029 0.000 0.714 369 K HN 0.211 nan 8.250 nan 0.000 0.440 370 T N 1.253 115.836 114.554 0.049 0.000 2.777 370 T HA -0.069 4.281 4.350 -0.000 0.000 0.266 370 T C 1.616 176.366 174.700 0.083 0.000 1.040 370 T CA 1.331 63.462 62.100 0.051 0.000 1.141 370 T CB -0.031 68.874 68.868 0.062 0.000 0.868 370 T HN 0.319 nan 8.240 nan 0.000 0.444 371 K N 0.563 121.037 120.400 0.123 0.000 2.097 371 K HA -0.003 4.317 4.320 -0.000 0.000 0.205 371 K C 2.326 179.015 176.600 0.149 0.000 1.050 371 K CA 0.808 57.210 56.287 0.192 0.000 0.938 371 K CB -0.332 32.254 32.500 0.144 0.000 0.718 371 K HN 0.175 nan 8.250 nan 0.000 0.442 372 V N 2.181 122.151 119.914 0.093 0.000 2.244 372 V HA -0.235 3.885 4.120 -0.000 0.000 0.244 372 V C 1.899 178.000 176.094 0.012 0.000 1.042 372 V CA 1.683 64.018 62.300 0.058 0.000 1.006 372 V CB -0.527 31.331 31.823 0.058 0.000 0.641 372 V HN 0.303 nan 8.190 nan 0.000 0.446 373 N N 0.623 119.323 118.700 -0.001 0.000 2.043 373 N HA -0.174 4.566 4.740 -0.000 0.000 0.193 373 N C 1.778 177.240 175.510 -0.080 0.000 1.037 373 N CA 1.604 54.633 53.050 -0.035 0.000 0.851 373 N CB -0.292 38.178 38.487 -0.029 0.000 1.027 373 N HN 0.528 nan 8.380 nan 0.000 0.422 374 K N -0.907 119.422 120.400 -0.118 0.000 2.361 374 K HA 0.077 4.397 4.320 -0.000 0.000 0.196 374 K C 0.845 177.161 176.600 -0.472 0.000 1.039 374 K CA 0.623 56.736 56.287 -0.289 0.000 1.001 374 K CB 0.292 32.585 32.500 -0.346 0.000 0.795 374 K HN 0.336 nan 8.250 nan 0.000 0.495 375 H N -1.007 118.062 119.070 -0.000 0.000 3.457 375 H HA 0.265 4.821 4.556 -0.000 0.000 0.255 375 H C -0.014 175.317 175.328 0.004 0.000 1.082 375 H CA -0.156 55.897 56.048 0.008 0.000 1.189 375 H CB 0.675 30.447 29.762 0.017 0.000 1.511 375 H HN 0.008 nan 8.280 nan 0.000 0.527 376 A N 1.977 124.836 122.820 0.065 0.000 2.484 376 A HA 0.122 4.442 4.320 -0.000 0.000 0.268 376 A C -0.260 177.331 177.584 0.012 0.000 1.114 376 A CA -0.193 51.839 52.037 -0.009 0.000 0.780 376 A CB -0.945 17.998 19.000 -0.096 0.000 1.061 376 A HN 0.263 nan 8.150 nan 0.000 0.505 377 F N 3.585 123.486 119.950 -0.083 0.000 2.607 377 F HA 0.249 4.776 4.527 -0.000 0.000 0.374 377 F C 0.908 176.677 175.800 -0.052 0.000 1.104 377 F CA 1.327 59.292 58.000 -0.057 0.000 1.296 377 F CB 0.662 39.628 39.000 -0.057 0.000 1.085 377 F HN 0.470 nan 8.300 nan 0.000 0.584 378 S N 3.784 119.034 115.700 -0.751 0.000 2.454 378 S HA 0.520 4.990 4.470 -0.000 0.000 0.306 378 S C 0.697 175.051 174.600 -0.410 0.000 1.100 378 S CA -0.182 57.772 58.200 -0.412 0.000 1.087 378 S CB 1.193 64.224 63.200 -0.280 0.000 1.019 378 S HN 0.965 nan 8.310 nan 0.000 0.480 379 G N 3.182 111.990 108.800 0.013 0.000 2.985 379 G HA2 0.354 4.314 3.960 -0.000 0.000 0.209 379 G HA3 0.354 4.314 3.960 -0.000 0.000 0.209 379 G C 0.663 175.622 174.900 0.098 0.000 1.165 379 G CA 0.046 45.220 45.100 0.123 0.000 0.776 379 G HN 0.889 nan 8.290 nan 0.000 0.541 380 G N -0.130 108.716 108.800 0.077 0.000 2.653 380 G HA2 0.438 4.398 3.960 -0.000 0.000 0.265 380 G HA3 0.438 4.398 3.960 -0.000 0.000 0.265 380 G C 0.017 174.917 174.900 -0.000 0.000 1.237 380 G CA -0.665 44.442 45.100 0.011 0.000 0.946 380 G HN 0.099 nan 8.290 nan 0.000 0.522 381 R N -0.697 119.866 120.500 0.106 0.000 2.543 381 R HA 0.212 4.552 4.340 -0.000 0.000 0.268 381 R C 0.993 177.287 176.300 -0.009 0.000 1.067 381 R CA -0.807 55.332 56.100 0.065 0.000 1.142 381 R CB 0.666 31.062 30.300 0.161 0.000 1.110 381 R HN 0.510 nan 8.270 nan 0.000 0.549 382 D N 0.399 120.792 120.400 -0.013 0.000 2.104 382 D HA -0.105 4.535 4.640 -0.000 0.000 0.194 382 D C 0.592 176.879 176.300 -0.021 0.000 0.994 382 D CA 1.761 55.743 54.000 -0.030 0.000 0.830 382 D CB 0.119 40.905 40.800 -0.023 0.000 0.959 382 D HN 0.620 nan 8.370 nan 0.000 0.452 383 T N -2.098 112.462 114.554 0.010 0.000 2.932 383 T HA 0.453 4.803 4.350 -0.000 0.000 0.289 383 T C 1.703 176.423 174.700 0.034 0.000 1.039 383 T CA -0.884 61.223 62.100 0.012 0.000 1.024 383 T CB 1.760 70.641 68.868 0.023 0.000 1.090 383 T HN 0.094 nan 8.240 nan 0.000 0.496 384 I N -1.036 119.545 120.570 0.018 0.000 2.394 384 I HA -0.033 4.137 4.170 -0.000 0.000 0.251 384 I C 2.263 178.420 176.117 0.066 0.000 1.136 384 I CA 1.175 62.500 61.300 0.041 0.000 1.425 384 I CB -0.454 37.553 38.000 0.012 0.000 1.079 384 I HN 0.807 nan 8.210 nan 0.000 0.425 385 E N 1.891 122.114 120.200 0.039 0.000 2.051 385 E HA -0.268 4.082 4.350 -0.000 0.000 0.192 385 E C 2.042 178.659 176.600 0.029 0.000 0.991 385 E CA 1.849 58.261 56.400 0.020 0.000 0.799 385 E CB -0.062 29.647 29.700 0.015 0.000 0.748 385 E HN 0.666 nan 8.360 nan 0.000 0.449 386 E N -0.963 119.295 120.200 0.098 0.000 2.204 386 E HA -0.195 4.155 4.350 -0.000 0.000 0.194 386 E C 1.972 178.686 176.600 0.191 0.000 0.989 386 E CA 0.847 57.376 56.400 0.215 0.000 0.824 386 E CB -0.123 29.731 29.700 0.257 0.000 0.756 386 E HN 0.333 nan 8.360 nan 0.000 0.477 387 H N 0.792 119.872 119.070 0.018 0.000 2.333 387 H HA 0.025 4.581 4.556 -0.000 0.000 0.302 387 H C 1.953 177.230 175.328 -0.084 0.000 1.075 387 H CA 1.315 57.337 56.048 -0.044 0.000 1.348 387 H CB 0.316 30.032 29.762 -0.078 0.000 1.393 387 H HN -0.121 nan 8.280 nan 0.000 0.509 388 R N 0.361 120.828 120.500 -0.056 0.000 2.096 388 R HA -0.140 4.200 4.340 -0.000 0.000 0.235 388 R C 2.363 178.527 176.300 -0.226 0.000 1.127 388 R CA 1.512 57.533 56.100 -0.131 0.000 0.968 388 R CB -0.638 29.620 30.300 -0.071 0.000 0.861 388 R HN 0.583 nan 8.270 nan 0.000 0.440 389 Q N -0.740 118.888 119.800 -0.287 0.000 2.033 389 Q HA -0.045 4.295 4.340 -0.000 0.000 0.196 389 Q C 1.206 176.796 176.000 -0.683 0.000 0.970 389 Q CA 1.380 56.850 55.803 -0.555 0.000 0.828 389 Q CB 0.114 28.355 28.738 -0.829 0.000 0.895 389 Q HN 0.290 nan 8.270 nan 0.000 0.440 390 F N -0.467 119.396 119.950 -0.145 0.000 2.717 390 F HA 0.363 4.890 4.527 -0.000 0.000 0.295 390 F C 1.042 176.701 175.800 -0.235 0.000 1.117 390 F CA 0.306 58.214 58.000 -0.154 0.000 1.361 390 F CB 0.631 39.564 39.000 -0.112 0.000 1.112 390 F HN 0.207 nan 8.300 nan 0.000 0.594 391 G N 0.523 109.164 108.800 -0.265 0.000 2.755 391 G HA2 0.096 4.056 3.960 -0.000 0.000 0.686 391 G HA3 0.096 4.056 3.960 -0.000 0.000 0.686 391 G C 0.143 174.754 174.900 -0.482 0.000 1.427 391 G CA -0.825 43.969 45.100 -0.509 0.000 0.873 391 G HN 0.599 nan 8.290 nan 0.000 0.580 392 G N -0.734 107.653 108.800 -0.688 0.000 2.562 392 G HA2 0.529 4.489 3.960 -0.000 0.000 0.275 392 G HA3 0.529 4.489 3.960 -0.000 0.000 0.275 392 G C 0.152 174.922 174.900 -0.218 0.000 1.196 392 G CA 0.092 44.893 45.100 -0.499 0.000 0.908 392 G HN 1.028 nan 8.290 nan 0.000 0.524 393 N N -0.018 118.671 118.700 -0.018 0.000 2.558 393 N HA 0.162 4.902 4.740 -0.000 0.000 0.242 393 N C 1.021 176.613 175.510 0.137 0.000 0.979 393 N CA -0.857 52.221 53.050 0.046 0.000 0.931 393 N CB 0.697 39.213 38.487 0.048 0.000 1.122 393 N HN 0.310 nan 8.380 nan 0.000 0.508 394 C N 1.707 121.039 119.300 0.052 0.000 2.422 394 C HA -0.085 4.375 4.460 -0.000 0.000 0.279 394 C C 1.709 176.752 174.990 0.088 0.000 1.305 394 C CA 0.485 59.458 59.018 -0.074 0.000 1.757 394 C CB -0.642 26.751 27.740 -0.578 0.000 1.962 394 C HN 0.747 nan 8.230 nan 0.000 0.499 395 D N 0.657 121.101 120.400 0.074 0.000 2.384 395 D HA -0.080 4.560 4.640 -0.000 0.000 0.222 395 D C 1.680 178.043 176.300 0.104 0.000 0.976 395 D CA 1.467 55.524 54.000 0.095 0.000 0.915 395 D CB -0.116 40.716 40.800 0.053 0.000 0.896 395 D HN 0.599 nan 8.370 nan 0.000 0.523 396 V N -3.268 116.730 119.914 0.140 0.000 3.382 396 V HA 0.174 4.294 4.120 -0.000 0.000 0.296 396 V C 0.202 176.457 176.094 0.268 0.000 1.529 396 V CA -0.570 61.829 62.300 0.165 0.000 1.048 396 V CB 0.816 32.756 31.823 0.195 0.000 0.878 396 V HN -0.189 nan 8.190 nan 0.000 0.442 397 D N 1.026 121.564 120.400 0.231 0.000 2.339 397 D HA 0.251 4.891 4.640 -0.000 0.000 0.241 397 D C 1.193 177.557 176.300 0.107 0.000 1.183 397 D CA 0.174 54.293 54.000 0.199 0.000 0.859 397 D CB 2.263 43.160 40.800 0.162 0.000 1.067 397 D HN 0.076 nan 8.370 nan 0.000 0.484 398 V N 3.714 123.651 119.914 0.037 0.000 2.332 398 V HA -0.241 3.879 4.120 -0.000 0.000 0.248 398 V C 2.471 178.298 176.094 -0.445 0.000 1.055 398 V CA 1.527 63.696 62.300 -0.219 0.000 1.038 398 V CB -0.384 31.269 31.823 -0.283 0.000 0.651 398 V HN 0.546 nan 8.190 nan 0.000 0.450 399 S N -0.474 115.045 115.700 -0.302 0.000 2.382 399 S HA -0.185 4.285 4.470 -0.000 0.000 0.228 399 S C 1.761 176.320 174.600 -0.068 0.000 1.027 399 S CA 1.811 59.865 58.200 -0.244 0.000 0.991 399 S CB -0.424 62.688 63.200 -0.147 0.000 0.823 399 S HN 0.620 nan 8.310 nan 0.000 0.469 400 F N 2.046 121.899 119.950 -0.162 0.000 2.146 400 F HA 0.012 4.539 4.527 -0.000 0.000 0.298 400 F C 2.095 177.912 175.800 0.028 0.000 1.096 400 F CA 1.200 59.146 58.000 -0.091 0.000 1.275 400 F CB -0.444 38.478 39.000 -0.129 0.000 1.008 400 F HN 0.100 nan 8.300 nan 0.000 0.480 401 M N -1.016 118.595 119.600 0.019 0.000 2.106 401 M HA -0.295 4.185 4.480 -0.000 0.000 0.259 401 M C 2.064 178.486 176.300 0.203 0.000 1.068 401 M CA 1.692 57.020 55.300 0.047 0.000 1.100 401 M CB -0.800 31.859 32.600 0.098 0.000 1.351 401 M HN 0.147 nan 8.290 nan 0.000 0.404 402 Y N 0.477 120.758 120.300 -0.033 0.000 2.224 402 Y HA -0.152 4.398 4.550 -0.000 0.000 0.289 402 Y C 2.182 178.207 175.900 0.207 0.000 1.146 402 Y CA 1.014 59.185 58.100 0.119 0.000 1.182 402 Y CB -1.114 37.449 38.460 0.172 0.000 0.983 402 Y HN 0.225 nan 8.280 nan 0.000 0.524 403 L N -1.108 120.215 121.223 0.168 0.000 2.131 403 L HA -0.209 4.131 4.340 -0.000 0.000 0.210 403 L C 2.211 179.046 176.870 -0.059 0.000 1.092 403 L CA 1.543 56.406 54.840 0.039 0.000 0.759 403 L CB -0.836 41.140 42.059 -0.139 0.000 0.903 403 L HN 0.142 nan 8.230 nan 0.000 0.435 404 T N -0.490 113.947 114.554 -0.194 0.000 2.833 404 T HA -0.147 4.203 4.350 -0.000 0.000 0.269 404 T C 1.499 176.144 174.700 -0.091 0.000 1.054 404 T CA 1.429 63.396 62.100 -0.223 0.000 1.135 404 T CB -0.201 68.481 68.868 -0.311 0.000 0.869 404 T HN 0.149 nan 8.240 nan 0.000 0.466 405 F N -0.548 119.348 119.950 -0.089 0.000 2.317 405 F HA 0.268 4.795 4.527 -0.000 0.000 0.293 405 F C 1.371 177.098 175.800 -0.122 0.000 1.085 405 F CA 0.416 58.314 58.000 -0.170 0.000 1.390 405 F CB 0.003 38.648 39.000 -0.591 0.000 1.077 405 F HN 0.132 nan 8.300 nan 0.000 0.517 406 F N -1.368 118.847 119.950 0.442 0.000 2.706 406 F HA 0.295 4.822 4.527 -0.000 0.000 0.308 406 F C 0.245 176.100 175.800 0.091 0.000 1.095 406 F CA -0.490 57.681 58.000 0.285 0.000 1.244 406 F CB -0.036 39.102 39.000 0.229 0.000 1.063 406 F HN -0.317 nan 8.300 nan 0.000 0.582 407 L N 1.197 122.510 121.223 0.150 0.000 2.261 407 L HA 0.295 4.635 4.340 -0.000 0.000 0.289 407 L C 1.087 177.847 176.870 -0.183 0.000 1.059 407 L CA 0.187 55.033 54.840 0.010 0.000 0.816 407 L CB 0.422 42.482 42.059 0.002 0.000 1.191 407 L HN 0.111 nan 8.230 nan 0.000 0.431 408 E N 1.432 121.487 120.200 -0.242 0.000 2.072 408 E HA -0.115 4.235 4.350 -0.000 0.000 0.190 408 E C 0.051 176.479 176.600 -0.287 0.000 0.982 408 E CA 0.566 56.693 56.400 -0.455 0.000 0.803 408 E CB 0.111 29.614 29.700 -0.328 0.000 0.755 408 E HN 0.659 nan 8.360 nan 0.000 0.453 409 D N 1.359 121.669 120.400 -0.151 0.000 2.426 409 D HA -0.077 4.563 4.640 -0.000 0.000 0.261 409 D C -0.013 176.241 176.300 -0.077 0.000 1.245 409 D CA 0.177 54.123 54.000 -0.091 0.000 0.917 409 D CB 0.656 41.428 40.800 -0.047 0.000 1.123 409 D HN -0.088 nan 8.370 nan 0.000 0.508 410 D N 2.721 123.079 120.400 -0.071 0.000 2.178 410 D HA -0.132 4.508 4.640 -0.000 0.000 0.201 410 D C 1.152 177.448 176.300 -0.007 0.000 0.980 410 D CA 0.849 54.824 54.000 -0.041 0.000 0.842 410 D CB 0.256 41.036 40.800 -0.032 0.000 0.948 410 D HN 0.488 nan 8.370 nan 0.000 0.472 411 D N 0.221 120.618 120.400 -0.005 0.000 2.084 411 D HA -0.122 4.518 4.640 -0.000 0.000 0.196 411 D C 1.857 178.172 176.300 0.024 0.000 0.985 411 D CA 0.728 54.735 54.000 0.011 0.000 0.826 411 D CB -0.186 40.618 40.800 0.007 0.000 0.978 411 D HN 0.177 nan 8.370 nan 0.000 0.456 412 K N 0.400 120.810 120.400 0.017 0.000 2.103 412 K HA -0.164 4.156 4.320 -0.000 0.000 0.207 412 K C 2.179 178.812 176.600 0.055 0.000 1.048 412 K CA 0.632 56.937 56.287 0.031 0.000 0.930 412 K CB -0.147 32.365 32.500 0.019 0.000 0.716 412 K HN 0.006 nan 8.250 nan 0.000 0.444 413 L N 1.404 122.654 121.223 0.046 0.000 2.056 413 L HA -0.140 4.200 4.340 -0.000 0.000 0.207 413 L C 2.212 179.183 176.870 0.169 0.000 1.078 413 L CA 1.881 56.772 54.840 0.085 0.000 0.749 413 L CB -0.434 41.633 42.059 0.013 0.000 0.901 413 L HN 0.163 nan 8.230 nan 0.000 0.433 414 E N -0.573 119.695 120.200 0.114 0.000 2.077 414 E HA -0.290 4.060 4.350 -0.000 0.000 0.193 414 E C 2.177 178.837 176.600 0.101 0.000 0.989 414 E CA 1.565 58.034 56.400 0.114 0.000 0.800 414 E CB -0.297 29.444 29.700 0.068 0.000 0.746 414 E HN 0.587 nan 8.360 nan 0.000 0.452 415 Q N 0.497 120.345 119.800 0.081 0.000 2.030 415 Q HA -0.127 4.213 4.340 -0.000 0.000 0.204 415 Q C 2.157 178.212 176.000 0.091 0.000 0.986 415 Q CA 2.296 58.140 55.803 0.068 0.000 0.843 415 Q CB -0.506 28.265 28.738 0.056 0.000 0.904 415 Q HN 0.509 nan 8.270 nan 0.000 0.420 416 I N 0.074 120.721 120.570 0.127 0.000 2.264 416 I HA -0.315 3.855 4.170 -0.000 0.000 0.248 416 I C 2.690 178.901 176.117 0.156 0.000 1.111 416 I CA 1.553 62.950 61.300 0.162 0.000 1.382 416 I CB -0.416 37.709 38.000 0.208 0.000 1.060 416 I HN 0.296 nan 8.210 nan 0.000 0.418 417 R N 1.499 122.099 120.500 0.165 0.000 2.081 417 R HA -0.189 4.151 4.340 -0.000 0.000 0.235 417 R C 2.254 178.531 176.300 -0.038 0.000 1.131 417 R CA 1.566 57.624 56.100 -0.069 0.000 0.960 417 R CB -0.031 30.277 30.300 0.012 0.000 0.856 417 R HN 0.295 nan 8.270 nan 0.000 0.436 418 K N 0.011 120.423 120.400 0.019 0.000 2.057 418 K HA -0.111 4.209 4.320 -0.000 0.000 0.206 418 K C 1.678 178.285 176.600 0.011 0.000 1.050 418 K CA 1.593 57.884 56.287 0.007 0.000 0.935 418 K CB -0.041 32.468 32.500 0.016 0.000 0.715 418 K HN 0.229 nan 8.250 nan 0.000 0.439 419 D N -0.213 120.215 120.400 0.047 0.000 2.178 419 D HA -0.147 4.493 4.640 -0.000 0.000 0.202 419 D C 1.671 178.022 176.300 0.085 0.000 0.974 419 D CA 0.952 54.985 54.000 0.055 0.000 0.841 419 D CB -0.093 40.754 40.800 0.078 0.000 0.953 419 D HN 0.165 nan 8.370 nan 0.000 0.478 420 Y N 1.500 121.778 120.300 -0.036 0.000 2.286 420 Y HA -0.114 4.436 4.550 -0.000 0.000 0.293 420 Y C 2.265 178.108 175.900 -0.094 0.000 1.124 420 Y CA 1.246 59.333 58.100 -0.023 0.000 1.178 420 Y CB -0.263 38.162 38.460 -0.059 0.000 1.010 420 Y HN -0.136 nan 8.280 nan 0.000 0.536 421 T N -0.886 113.632 114.554 -0.060 0.000 2.915 421 T HA -0.140 4.210 4.350 -0.000 0.000 0.269 421 T C 1.977 176.573 174.700 -0.173 0.000 1.071 421 T CA 1.532 63.547 62.100 -0.141 0.000 1.132 421 T CB -0.403 68.412 68.868 -0.089 0.000 0.878 421 T HN 0.500 nan 8.240 nan 0.000 0.479 422 S N -0.027 115.588 115.700 -0.142 0.000 2.524 422 S HA 0.373 4.843 4.470 -0.000 0.000 0.216 422 S C 1.914 176.389 174.600 -0.208 0.000 0.987 422 S CA 0.721 58.836 58.200 -0.142 0.000 0.909 422 S CB 0.001 63.150 63.200 -0.084 0.000 0.781 422 S HN 0.645 nan 8.310 nan 0.000 0.521 423 G N 0.738 109.359 108.800 -0.297 0.000 2.194 423 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.236 423 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.236 423 G C 1.080 175.898 174.900 -0.136 0.000 0.987 423 G CA 0.146 45.010 45.100 -0.393 0.000 0.635 423 G HN 1.238 nan 8.290 nan 0.000 0.520 424 A N -0.585 122.194 122.820 -0.068 0.000 2.076 424 A HA 0.459 4.779 4.320 -0.000 0.000 0.220 424 A C 1.349 178.969 177.584 0.060 0.000 1.160 424 A CA 1.986 54.021 52.037 -0.003 0.000 0.653 424 A CB -0.071 18.929 19.000 0.001 0.000 0.801 424 A HN 1.143 nan 8.150 nan 0.000 0.455 425 M N 0.294 119.965 119.600 0.118 0.000 2.321 425 M HA 0.553 5.033 4.480 -0.000 0.000 0.315 425 M C -1.603 174.910 176.300 0.355 0.000 1.052 425 M CA -0.611 54.818 55.300 0.214 0.000 0.936 425 M CB 1.274 34.027 32.600 0.255 0.000 1.639 425 M HN 0.139 nan 8.290 nan 0.000 0.433 426 L N 3.009 124.374 121.223 0.237 0.000 2.399 426 L HA 0.343 4.683 4.340 -0.000 0.000 0.266 426 L C 1.693 178.631 176.870 0.112 0.000 1.114 426 L CA -0.395 54.491 54.840 0.078 0.000 0.804 426 L CB 1.516 43.580 42.059 0.009 0.000 1.146 426 L HN 0.904 nan 8.230 nan 0.000 0.451 427 T N -1.246 113.293 114.554 -0.025 0.000 2.803 427 T HA -0.156 4.194 4.350 -0.000 0.000 0.269 427 T C 1.686 176.393 174.700 0.011 0.000 1.052 427 T CA 1.358 63.536 62.100 0.130 0.000 1.136 427 T CB -0.456 68.426 68.868 0.024 0.000 0.864 427 T HN 0.812 nan 8.240 nan 0.000 0.467 428 G N 0.839 109.625 108.800 -0.024 0.000 2.432 428 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.219 428 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.219 428 G C 1.521 176.423 174.900 0.005 0.000 1.135 428 G CA 0.787 45.875 45.100 -0.019 0.000 0.767 428 G HN 0.668 nan 8.290 nan 0.000 0.550 429 E N -0.403 119.815 120.200 0.031 0.000 2.122 429 E HA 0.140 4.490 4.350 -0.000 0.000 0.190 429 E C 2.362 178.984 176.600 0.037 0.000 0.977 429 E CA -0.120 56.306 56.400 0.042 0.000 0.820 429 E CB -0.108 29.631 29.700 0.065 0.000 0.770 429 E HN 0.325 nan 8.360 nan 0.000 0.462 430 L N 1.221 122.461 121.223 0.029 0.000 2.017 430 L HA -0.235 4.105 4.340 -0.000 0.000 0.208 430 L C 2.185 179.038 176.870 -0.030 0.000 1.073 430 L CA 1.492 56.308 54.840 -0.039 0.000 0.745 430 L CB -0.061 41.849 42.059 -0.248 0.000 0.894 430 L HN 0.016 nan 8.230 nan 0.000 0.432 431 K N 0.440 120.821 120.400 -0.032 0.000 2.020 431 K HA -0.265 4.055 4.320 -0.000 0.000 0.212 431 K C 2.144 178.749 176.600 0.008 0.000 1.050 431 K CA 1.795 58.070 56.287 -0.020 0.000 0.929 431 K CB -0.282 32.203 32.500 -0.024 0.000 0.714 431 K HN 0.160 nan 8.250 nan 0.000 0.443 432 K N -0.392 120.015 120.400 0.012 0.000 2.147 432 K HA -0.100 4.220 4.320 -0.000 0.000 0.205 432 K C 1.913 178.530 176.600 0.030 0.000 1.049 432 K CA 1.265 57.564 56.287 0.020 0.000 0.936 432 K CB -0.108 32.403 32.500 0.019 0.000 0.722 432 K HN 0.190 nan 8.250 nan 0.000 0.446 433 A N 1.331 124.171 122.820 0.032 0.000 1.902 433 A HA -0.155 4.165 4.320 -0.000 0.000 0.217 433 A C 2.010 179.626 177.584 0.054 0.000 1.181 433 A CA 1.191 53.253 52.037 0.042 0.000 0.623 433 A CB -0.538 18.491 19.000 0.047 0.000 0.818 433 A HN 0.360 nan 8.150 nan 0.000 0.443 434 L N 0.233 121.492 121.223 0.060 0.000 2.017 434 L HA -0.104 4.236 4.340 -0.000 0.000 0.208 434 L C 2.223 179.147 176.870 0.090 0.000 1.073 434 L CA 1.791 56.689 54.840 0.097 0.000 0.745 434 L CB -0.574 41.550 42.059 0.108 0.000 0.894 434 L HN 0.441 nan 8.230 nan 0.000 0.432 435 I N -0.330 120.279 120.570 0.065 0.000 2.194 435 I HA -0.322 3.848 4.170 -0.000 0.000 0.246 435 I C 2.188 178.328 176.117 0.038 0.000 1.093 435 I CA 1.616 62.947 61.300 0.052 0.000 1.355 435 I CB -0.464 37.559 38.000 0.038 0.000 1.046 435 I HN 0.388 nan 8.210 nan 0.000 0.413 436 E N -0.028 120.194 120.200 0.037 0.000 2.418 436 E HA -0.100 4.250 4.350 -0.000 0.000 0.197 436 E C 2.077 178.695 176.600 0.029 0.000 1.026 436 E CA 0.572 56.990 56.400 0.029 0.000 0.862 436 E CB 0.236 29.954 29.700 0.029 0.000 0.799 436 E HN 0.357 nan 8.360 nan 0.000 0.518 437 V N 0.491 120.429 119.914 0.041 0.000 2.672 437 V HA -0.094 4.026 4.120 -0.000 0.000 0.242 437 V C 2.010 178.102 176.094 -0.003 0.000 1.059 437 V CA 0.714 63.039 62.300 0.042 0.000 1.081 437 V CB -0.064 31.815 31.823 0.092 0.000 0.752 437 V HN 0.235 nan 8.190 nan 0.000 0.472 438 L N -0.389 120.830 121.223 -0.006 0.000 2.027 438 L HA -0.206 4.134 4.340 -0.000 0.000 0.206 438 L C 2.671 179.499 176.870 -0.071 0.000 1.074 438 L CA 1.684 56.475 54.840 -0.081 0.000 0.745 438 L CB -0.646 41.398 42.059 -0.025 0.000 0.898 438 L HN 0.359 nan 8.230 nan 0.000 0.433 439 Q N -0.102 119.685 119.800 -0.022 0.000 2.077 439 Q HA -0.208 4.131 4.340 -0.000 0.000 0.206 439 Q C -0.529 175.461 176.000 -0.017 0.000 0.989 439 Q CA 2.133 57.928 55.803 -0.013 0.000 0.853 439 Q CB -1.031 27.710 28.738 0.005 0.000 0.907 439 Q HN 0.474 nan 8.270 nan 0.000 0.418 440 P HA -0.155 nan 4.420 nan 0.000 0.218 440 P C 1.495 178.783 177.300 -0.020 0.000 1.152 440 P CA 0.980 64.074 63.100 -0.009 0.000 0.826 440 P CB -0.055 31.645 31.700 -0.000 0.000 0.790 441 L N -0.666 120.524 121.223 -0.055 0.000 2.046 441 L HA -0.110 4.230 4.340 -0.000 0.000 0.208 441 L C 2.465 179.292 176.870 -0.072 0.000 1.077 441 L CA 1.726 56.513 54.840 -0.088 0.000 0.747 441 L CB -0.685 41.236 42.059 -0.229 0.000 0.896 441 L HN -0.221 nan 8.230 nan 0.000 0.432 442 I N -0.338 120.178 120.570 -0.089 0.000 2.406 442 I HA -0.140 4.030 4.170 -0.000 0.000 0.249 442 I C 2.664 178.795 176.117 0.023 0.000 1.122 442 I CA 0.813 62.078 61.300 -0.058 0.000 1.431 442 I CB -0.422 37.527 38.000 -0.084 0.000 1.087 442 I HN 0.349 nan 8.210 nan 0.000 0.424 443 A N 0.248 123.076 122.820 0.013 0.000 1.930 443 A HA -0.213 4.107 4.320 -0.000 0.000 0.217 443 A C 2.339 179.943 177.584 0.035 0.000 1.175 443 A CA 1.453 53.506 52.037 0.026 0.000 0.627 443 A CB -0.453 18.555 19.000 0.013 0.000 0.815 443 A HN 0.364 nan 8.150 nan 0.000 0.443 444 E N -0.353 119.867 120.200 0.032 0.000 2.077 444 E HA -0.250 4.100 4.350 -0.000 0.000 0.193 444 E C 1.939 178.561 176.600 0.036 0.000 0.989 444 E CA 1.395 57.811 56.400 0.027 0.000 0.800 444 E CB -0.518 29.196 29.700 0.023 0.000 0.746 444 E HN 0.786 nan 8.360 nan 0.000 0.452 445 H N 1.000 120.052 119.070 -0.031 0.000 2.352 445 H HA -0.096 4.460 4.556 -0.000 0.000 0.299 445 H C 1.899 177.210 175.328 -0.028 0.000 1.097 445 H CA 2.007 58.036 56.048 -0.033 0.000 1.311 445 H CB 0.191 29.929 29.762 -0.041 0.000 1.377 445 H HN 0.269 nan 8.280 nan 0.000 0.504 446 Q N -0.101 119.787 119.800 0.146 0.000 2.170 446 Q HA -0.055 4.285 4.340 -0.000 0.000 0.203 446 Q C 2.548 178.540 176.000 -0.013 0.000 0.976 446 Q CA 1.124 56.977 55.803 0.082 0.000 0.858 446 Q CB -0.034 28.754 28.738 0.083 0.000 0.907 446 Q HN 0.517 nan 8.270 nan 0.000 0.433 447 A N 1.150 123.960 122.820 -0.016 0.000 1.898 447 A HA -0.154 4.166 4.320 -0.000 0.000 0.216 447 A C 2.022 179.571 177.584 -0.058 0.000 1.181 447 A CA 0.934 52.955 52.037 -0.026 0.000 0.620 447 A CB -0.182 18.811 19.000 -0.013 0.000 0.819 447 A HN 0.105 nan 8.150 nan 0.000 0.442 448 R N -0.384 120.056 120.500 -0.100 0.000 2.073 448 R HA -0.092 4.248 4.340 -0.000 0.000 0.234 448 R C 2.291 178.497 176.300 -0.156 0.000 1.134 448 R CA 1.574 57.596 56.100 -0.130 0.000 0.952 448 R CB -0.920 29.270 30.300 -0.184 0.000 0.850 448 R HN 0.660 nan 8.270 nan 0.000 0.433 449 R N 1.325 121.685 120.500 -0.233 0.000 2.103 449 R HA -0.152 4.188 4.340 -0.000 0.000 0.242 449 R C 2.158 178.402 176.300 -0.094 0.000 1.142 449 R CA 1.904 57.889 56.100 -0.191 0.000 0.960 449 R CB -0.151 30.040 30.300 -0.181 0.000 0.858 449 R HN 0.103 nan 8.270 nan 0.000 0.439 450 K N 0.396 120.757 120.400 -0.065 0.000 2.281 450 K HA -0.175 4.145 4.320 -0.000 0.000 0.203 450 K C 1.408 177.992 176.600 -0.027 0.000 1.046 450 K CA 1.754 58.020 56.287 -0.034 0.000 0.938 450 K CB 0.109 32.596 32.500 -0.022 0.000 0.737 450 K HN 0.315 nan 8.250 nan 0.000 0.458 451 E N -0.070 120.110 120.200 -0.034 0.000 2.299 451 E HA -0.048 4.302 4.350 -0.000 0.000 0.193 451 E C 0.012 176.609 176.600 -0.005 0.000 0.998 451 E CA 0.157 56.548 56.400 -0.016 0.000 0.851 451 E CB 0.571 30.262 29.700 -0.015 0.000 0.795 451 E HN 0.032 nan 8.360 nan 0.000 0.492 452 V N 3.184 123.085 119.914 -0.021 0.000 2.364 452 V HA 0.036 4.156 4.120 -0.000 0.000 0.252 452 V C 0.238 176.335 176.094 0.005 0.000 1.075 452 V CA -0.168 62.130 62.300 -0.003 0.000 1.033 452 V CB -0.274 31.521 31.823 -0.047 0.000 1.116 452 V HN 0.211 nan 8.190 nan 0.000 0.488 453 T N 2.435 117.005 114.554 0.027 0.000 2.788 453 T HA 0.188 4.538 4.350 -0.000 0.000 0.287 453 T C 0.946 175.668 174.700 0.037 0.000 1.007 453 T CA -0.054 62.062 62.100 0.027 0.000 1.005 453 T CB 0.755 69.641 68.868 0.031 0.000 1.012 453 T HN 0.635 nan 8.240 nan 0.000 0.530 454 D N 0.880 121.299 120.400 0.032 0.000 2.144 454 D HA -0.065 4.575 4.640 -0.000 0.000 0.199 454 D C 2.496 178.831 176.300 0.058 0.000 0.984 454 D CA 1.705 55.728 54.000 0.039 0.000 0.834 454 D CB -0.591 40.230 40.800 0.034 0.000 0.955 454 D HN 0.908 nan 8.370 nan 0.000 0.465 455 E N 1.393 121.626 120.200 0.055 0.000 2.110 455 E HA -0.148 4.202 4.350 -0.000 0.000 0.193 455 E C 2.080 178.730 176.600 0.082 0.000 0.988 455 E CA 0.684 57.120 56.400 0.059 0.000 0.804 455 E CB -0.552 29.175 29.700 0.045 0.000 0.745 455 E HN 0.146 nan 8.360 nan 0.000 0.458 456 I N 0.935 121.564 120.570 0.099 0.000 2.286 456 I HA -0.154 4.016 4.170 -0.000 0.000 0.245 456 I C 2.702 178.975 176.117 0.261 0.000 1.104 456 I CA 0.996 62.395 61.300 0.165 0.000 1.397 456 I CB -0.882 37.218 38.000 0.167 0.000 1.072 456 I HN 0.257 nan 8.210 nan 0.000 0.417 457 V N 0.990 121.005 119.914 0.168 0.000 2.407 457 V HA -0.269 3.851 4.120 -0.000 0.000 0.248 457 V C 2.557 178.757 176.094 0.177 0.000 1.055 457 V CA 1.769 64.156 62.300 0.144 0.000 1.049 457 V CB -0.991 30.853 31.823 0.036 0.000 0.662 457 V HN 0.390 nan 8.190 nan 0.000 0.455 458 K N 0.292 120.775 120.400 0.139 0.000 2.057 458 K HA -0.256 4.064 4.320 -0.000 0.000 0.207 458 K C 2.301 178.990 176.600 0.149 0.000 1.049 458 K CA 1.958 58.325 56.287 0.133 0.000 0.931 458 K CB -0.124 32.437 32.500 0.102 0.000 0.714 458 K HN 0.603 nan 8.250 nan 0.000 0.440 459 E N -0.469 119.810 120.200 0.131 0.000 2.077 459 E HA -0.184 4.166 4.350 -0.000 0.000 0.193 459 E C 1.804 178.467 176.600 0.105 0.000 0.989 459 E CA 1.128 57.573 56.400 0.075 0.000 0.800 459 E CB -0.117 29.578 29.700 -0.007 0.000 0.746 459 E HN 0.272 nan 8.360 nan 0.000 0.452 460 F N 0.418 120.414 119.950 0.076 0.000 2.161 460 F HA -0.161 4.366 4.527 -0.000 0.000 0.300 460 F C 2.233 178.104 175.800 0.118 0.000 1.089 460 F CA 1.300 59.349 58.000 0.083 0.000 1.282 460 F CB -0.030 38.992 39.000 0.037 0.000 1.010 460 F HN 0.086 nan 8.300 nan 0.000 0.485 461 M N -0.910 118.867 119.600 0.294 0.000 2.561 461 M HA 0.044 4.524 4.480 -0.000 0.000 0.238 461 M C 0.063 176.577 176.300 0.357 0.000 1.131 461 M CA 0.380 55.810 55.300 0.217 0.000 1.046 461 M CB -0.295 32.387 32.600 0.137 0.000 1.532 461 M HN -0.222 nan 8.290 nan 0.000 0.497 462 T N 4.152 118.903 114.554 0.329 0.000 2.749 462 T HA 0.244 4.594 4.350 -0.000 0.000 0.295 462 T C -2.306 172.531 174.700 0.229 0.000 0.936 462 T CA -1.157 61.103 62.100 0.266 0.000 1.060 462 T CB 0.724 69.673 68.868 0.135 0.000 0.904 462 T HN 0.116 nan 8.240 nan 0.000 0.500 463 P HA 0.135 nan 4.420 nan 0.000 0.263 463 P C -0.300 176.841 177.300 -0.264 0.000 1.195 463 P CA -0.041 62.833 63.100 -0.378 0.000 0.762 463 P CB 0.557 32.205 31.700 -0.087 0.000 0.799 464 R N 1.196 121.463 120.500 -0.388 0.000 2.741 464 R HA 0.451 4.791 4.340 -0.000 0.000 0.274 464 R C -1.116 175.037 176.300 -0.245 0.000 1.029 464 R CA -1.225 54.743 56.100 -0.220 0.000 0.880 464 R CB 0.940 31.165 30.300 -0.126 0.000 1.264 464 R HN 0.183 nan 8.270 nan 0.000 0.465 465 K N 1.695 122.004 120.400 -0.151 0.000 2.276 465 K HA 0.301 4.621 4.320 -0.000 0.000 0.283 465 K C -0.605 175.944 176.600 -0.084 0.000 1.044 465 K CA -0.369 55.845 56.287 -0.122 0.000 0.944 465 K CB 0.648 33.112 32.500 -0.059 0.000 1.012 465 K HN 0.457 nan 8.250 nan 0.000 0.472 466 L N 2.055 123.243 121.223 -0.058 0.000 2.387 466 L HA 0.198 4.538 4.340 -0.000 0.000 0.266 466 L C 0.758 177.736 176.870 0.181 0.000 1.059 466 L CA -0.697 54.170 54.840 0.046 0.000 0.801 466 L CB 1.643 43.718 42.059 0.027 0.000 1.223 466 L HN 0.631 nan 8.230 nan 0.000 0.456 467 S N 1.514 117.335 115.700 0.200 0.000 3.844 467 S HA 0.225 4.695 4.470 -0.000 0.000 0.193 467 S C -0.725 173.826 174.600 -0.083 0.000 1.255 467 S CA 0.256 58.488 58.200 0.052 0.000 1.028 467 S CB -1.184 61.980 63.200 -0.061 0.000 1.436 467 S HN 0.215 nan 8.310 nan 0.000 0.442 468 F N 0.387 120.344 119.950 0.012 0.000 2.613 468 F HA 0.389 4.916 4.527 -0.000 0.000 0.310 468 F C -0.206 175.566 175.800 -0.048 0.000 1.085 468 F CA -1.319 56.666 58.000 -0.025 0.000 0.945 468 F CB 1.493 40.591 39.000 0.164 0.000 1.298 468 F HN -0.017 nan 8.300 nan 0.000 0.455 469 D N 2.099 122.416 120.400 -0.138 0.000 2.481 469 D HA 0.353 4.993 4.640 -0.000 0.000 0.246 469 D C -1.579 174.542 176.300 -0.298 0.000 1.109 469 D CA -0.179 53.764 54.000 -0.096 0.000 0.845 469 D CB 0.973 41.718 40.800 -0.092 0.000 1.160 469 D HN 0.260 nan 8.370 nan 0.000 0.534 470 F N 2.174 122.195 119.950 0.118 0.000 2.451 470 F HA 0.411 4.938 4.527 -0.000 0.000 0.367 470 F C 1.035 176.884 175.800 0.081 0.000 1.100 470 F CA -0.394 57.678 58.000 0.121 0.000 1.171 470 F CB 1.210 40.322 39.000 0.188 0.000 1.405 470 F HN 0.352 nan 8.300 nan 0.000 0.482 471 Q N 0.000 119.890 119.800 0.151 0.000 2.315 471 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 471 Q CA 0.000 55.867 55.803 0.107 0.000 1.022 471 Q CB 0.000 28.776 28.738 0.064 0.000 1.108 471 Q HN 0.000 nan 8.270 nan 0.000 0.481