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 1um0_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNTLGRFLRL TTFGESHGDV IGGVLDGMPS GIKIDYALLE NEMKRRQGGR DATA SEQUENCE NVFITPRKED DKVEITSGVF EDFSTGTPIG FLIHNQRARS KDYDNIKNLF DATA SEQUENCE RPSHADFTYF HKYGIRDFRG GGRSSARESA IRVAAGAFAK MLLREIGIVC DATA SEQUENCE ESGIIEIGGI KAKNYDFNHA LKSEIFALDE EQEEAQKTAI QNAIKNHDSI DATA SEQUENCE GGVALIRARS IKTNQKLPIG LGQGLYAKLD AKIAEAMMGL NGVKAVEIGK DATA SEQUENCE GVESSLLKGS EYNDLMDQKG FLSNRSGGVL GGMSNGEEII VRVHFKPTPS DATA SEQUENCE IFQPQRTIDI NGNECECLLK GRHDPCIAIR GSVVCESLLA LVLADMVLLN DATA SEQUENCE LTSKIEYLKT IYNEN 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.340 176.300 0.067 0.000 1.140 1 M CA 0.000 55.336 55.300 0.060 0.000 0.988 1 M CB 0.000 32.630 32.600 0.049 0.000 1.302 2 N N 1.551 120.285 118.700 0.057 0.000 2.276 2 N HA 0.206 4.946 4.740 -0.000 0.000 0.212 2 N C -1.085 174.457 175.510 0.053 0.000 1.127 2 N CA -0.147 52.940 53.050 0.062 0.000 0.834 2 N CB 0.428 38.949 38.487 0.057 0.000 1.014 2 N HN 0.601 nan 8.380 nan 0.000 0.491 3 T N 1.190 115.771 114.554 0.045 0.000 2.848 3 T HA 0.419 4.769 4.350 -0.000 0.000 0.285 3 T C -0.983 173.741 174.700 0.041 0.000 0.995 3 T CA -0.640 61.481 62.100 0.036 0.000 0.970 3 T CB 1.944 70.823 68.868 0.019 0.000 0.976 3 T HN 0.166 nan 8.240 nan 0.000 0.441 4 L N 3.128 124.378 121.223 0.045 0.000 2.313 4 L HA 0.838 5.177 4.340 -0.000 0.000 0.283 4 L C 0.179 177.076 176.870 0.045 0.000 1.013 4 L CA 0.799 55.669 54.840 0.050 0.000 0.816 4 L CB 0.545 42.641 42.059 0.062 0.000 1.236 4 L HN 0.983 nan 8.230 nan 0.000 0.419 5 G N 3.605 112.433 108.800 0.047 0.000 2.587 5 G HA2 -0.084 3.875 3.960 -0.000 0.000 0.686 5 G HA3 -0.084 3.875 3.960 -0.000 0.000 0.686 5 G C -0.384 174.546 174.900 0.050 0.000 1.236 5 G CA -0.051 45.081 45.100 0.052 0.000 0.820 5 G HN 0.932 nan 8.290 nan 0.000 0.645 6 R N 0.055 120.601 120.500 0.078 0.000 2.121 6 R HA 0.495 4.835 4.340 -0.000 0.000 0.206 6 R C 1.923 178.297 176.300 0.123 0.000 1.094 6 R CA 1.968 58.126 56.100 0.097 0.000 1.055 6 R CB -0.308 30.064 30.300 0.120 0.000 0.964 6 R HN 0.675 nan 8.270 nan 0.000 0.473 7 F N -0.851 119.120 119.950 0.033 0.000 2.537 7 F HA 0.368 4.894 4.527 -0.000 0.000 0.277 7 F C -0.086 175.731 175.800 0.029 0.000 1.013 7 F CA -0.377 57.641 58.000 0.031 0.000 1.332 7 F CB 0.274 39.293 39.000 0.031 0.000 1.108 7 F HN -0.032 nan 8.300 nan 0.000 0.679 8 L N 3.674 124.960 121.223 0.105 0.000 2.356 8 L HA 0.323 4.663 4.340 -0.000 0.000 0.282 8 L C -0.530 176.336 176.870 -0.006 0.000 1.132 8 L CA 0.256 55.119 54.840 0.037 0.000 0.923 8 L CB -0.320 41.805 42.059 0.110 0.000 1.278 8 L HN 0.009 nan 8.230 nan 0.000 0.436 9 R N 4.849 125.302 120.500 -0.079 0.000 2.229 9 R HA 0.451 4.790 4.340 -0.000 0.000 0.332 9 R C -1.048 175.241 176.300 -0.019 0.000 0.989 9 R CA -0.989 55.083 56.100 -0.047 0.000 0.842 9 R CB 1.456 31.704 30.300 -0.087 0.000 1.119 9 R HN 0.447 nan 8.270 nan 0.000 0.456 10 L N 2.519 123.754 121.223 0.021 0.000 2.264 10 L HA 0.357 4.697 4.340 -0.000 0.000 0.289 10 L C -0.762 176.126 176.870 0.030 0.000 1.044 10 L CA 0.374 55.240 54.840 0.044 0.000 0.807 10 L CB 1.775 43.888 42.059 0.090 0.000 1.192 10 L HN 0.504 nan 8.230 nan 0.000 0.425 11 T N 3.497 118.055 114.554 0.006 0.000 2.807 11 T HA 0.454 4.804 4.350 -0.000 0.000 0.279 11 T C -0.242 174.468 174.700 0.017 0.000 0.993 11 T CA -0.376 61.734 62.100 0.017 0.000 0.970 11 T CB 1.378 70.252 68.868 0.011 0.000 0.950 11 T HN 0.719 nan 8.240 nan 0.000 0.441 12 T N 1.216 115.808 114.554 0.063 0.000 2.945 12 T HA 0.487 4.836 4.350 -0.000 0.000 0.286 12 T C 0.394 175.235 174.700 0.235 0.000 1.025 12 T CA -0.777 61.377 62.100 0.089 0.000 1.039 12 T CB 0.386 69.303 68.868 0.082 0.000 1.068 12 T HN 0.362 nan 8.240 nan 0.000 0.497 13 F N 2.356 122.266 119.950 -0.066 0.000 2.699 13 F HA 0.296 4.823 4.527 -0.000 0.000 0.298 13 F C 1.976 177.759 175.800 -0.030 0.000 1.154 13 F CA 0.455 58.421 58.000 -0.058 0.000 1.457 13 F CB -1.181 37.777 39.000 -0.070 0.000 1.106 13 F HN 0.990 nan 8.300 nan 0.000 0.585 14 G N 0.638 109.540 108.800 0.171 0.000 2.741 14 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.222 14 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.222 14 G C -0.252 174.709 174.900 0.102 0.000 1.364 14 G CA -0.463 44.704 45.100 0.110 0.000 0.866 14 G HN 0.271 nan 8.290 nan 0.000 0.555 15 E N -0.093 120.153 120.200 0.076 0.000 2.413 15 E HA 0.476 4.826 4.350 -0.000 0.000 0.263 15 E C 0.459 177.090 176.600 0.051 0.000 1.015 15 E CA 0.497 56.932 56.400 0.058 0.000 0.916 15 E CB 1.153 30.854 29.700 0.001 0.000 0.947 15 E HN 1.914 nan 8.360 nan 0.000 0.440 16 S N 0.889 116.644 115.700 0.092 0.000 2.615 16 S HA 0.314 4.784 4.470 -0.000 0.000 0.268 16 S C -0.477 174.244 174.600 0.202 0.000 1.146 16 S CA -0.892 57.389 58.200 0.134 0.000 0.818 16 S CB 0.957 64.197 63.200 0.067 0.000 1.111 16 S HN 0.806 nan 8.310 nan 0.000 0.465 17 H N -0.374 118.699 119.070 0.004 0.000 2.549 17 H HA 0.476 5.032 4.556 -0.000 0.000 0.253 17 H C 0.349 175.690 175.328 0.020 0.000 1.170 17 H CA -0.151 55.907 56.048 0.016 0.000 0.943 17 H CB -0.325 29.444 29.762 0.012 0.000 1.849 17 H HN 0.839 nan 8.280 nan 0.000 0.603 18 G N 0.487 109.223 108.800 -0.106 0.000 2.557 18 G HA2 0.148 4.108 3.960 -0.000 0.000 0.302 18 G HA3 0.148 4.108 3.960 -0.000 0.000 0.302 18 G C 0.551 175.451 174.900 -0.001 0.000 1.311 18 G CA -0.224 44.819 45.100 -0.095 0.000 1.030 18 G HN 0.280 nan 8.290 nan 0.000 0.509 19 D N -1.611 118.802 120.400 0.020 0.000 2.349 19 D HA -0.025 4.615 4.640 -0.000 0.000 0.224 19 D C 0.390 176.756 176.300 0.110 0.000 1.029 19 D CA 0.224 54.262 54.000 0.063 0.000 0.879 19 D CB 0.316 41.154 40.800 0.062 0.000 0.906 19 D HN 0.053 nan 8.370 nan 0.000 0.528 20 V N 1.175 121.137 119.914 0.080 0.000 2.638 20 V HA 0.382 4.502 4.120 -0.000 0.000 0.306 20 V C -0.812 175.283 176.094 0.002 0.000 1.052 20 V CA -1.091 61.234 62.300 0.042 0.000 0.885 20 V CB 2.065 33.943 31.823 0.091 0.000 0.999 20 V HN 0.013 nan 8.190 nan 0.000 0.424 21 I N 3.193 123.717 120.570 -0.077 0.000 2.569 21 I HA 0.963 5.133 4.170 -0.000 0.000 0.296 21 I C 0.239 176.177 176.117 -0.298 0.000 1.028 21 I CA 0.044 61.293 61.300 -0.085 0.000 1.082 21 I CB 1.979 39.965 38.000 -0.024 0.000 1.264 21 I HN 0.721 nan 8.210 nan 0.000 0.429 22 G N 3.549 111.987 108.800 -0.605 0.000 2.658 22 G HA2 0.846 4.806 3.960 -0.000 0.000 0.292 22 G HA3 0.846 4.806 3.960 -0.000 0.000 0.292 22 G C -1.149 173.132 174.900 -1.031 0.000 1.320 22 G CA -0.523 43.912 45.100 -1.109 0.000 0.933 22 G HN 1.036 nan 8.290 nan 0.000 0.476 23 G N -2.195 105.909 108.800 -1.160 0.000 2.623 23 G HA2 0.669 4.629 3.960 -0.000 0.000 0.290 23 G HA3 0.669 4.629 3.960 -0.000 0.000 0.290 23 G C -1.990 172.266 174.900 -1.072 0.000 1.437 23 G CA -0.187 44.364 45.100 -0.914 0.000 0.798 23 G HN 1.573 nan 8.290 nan 0.000 0.488 24 V N 0.444 120.049 119.914 -0.516 0.000 2.733 24 V HA 0.759 4.879 4.120 -0.000 0.000 0.306 24 V C -1.611 174.426 176.094 -0.094 0.000 1.084 24 V CA -0.867 61.253 62.300 -0.300 0.000 0.905 24 V CB 1.655 33.378 31.823 -0.166 0.000 1.010 24 V HN 0.960 nan 8.190 nan 0.000 0.424 25 L N 5.837 127.053 121.223 -0.011 0.000 2.298 25 L HA 0.749 5.089 4.340 -0.000 0.000 0.284 25 L C -0.680 176.147 176.870 -0.072 0.000 1.013 25 L CA 0.402 55.242 54.840 0.000 0.000 0.824 25 L CB 1.303 43.382 42.059 0.033 0.000 1.221 25 L HN 0.823 nan 8.230 nan 0.000 0.418 26 D N 2.831 123.181 120.400 -0.084 0.000 2.269 26 D HA 0.727 5.367 4.640 -0.000 0.000 0.244 26 D C 0.741 176.938 176.300 -0.172 0.000 0.992 26 D CA 0.652 54.577 54.000 -0.125 0.000 0.894 26 D CB 1.996 42.709 40.800 -0.145 0.000 1.248 26 D HN 0.749 nan 8.370 nan 0.000 0.468 27 G N 1.839 110.530 108.800 -0.181 0.000 2.179 27 G HA2 -0.188 3.771 3.960 -0.000 0.000 0.220 27 G HA3 -0.188 3.771 3.960 -0.000 0.000 0.220 27 G C 0.256 175.221 174.900 0.108 0.000 0.990 27 G CA -0.130 44.861 45.100 -0.181 0.000 0.646 27 G HN 0.401 nan 8.290 nan 0.000 0.517 28 M N 1.384 121.012 119.600 0.046 0.000 2.219 28 M HA 0.259 4.739 4.480 -0.000 0.000 0.353 28 M C -2.011 174.348 176.300 0.098 0.000 1.304 28 M CA -1.374 53.969 55.300 0.072 0.000 1.115 28 M CB 0.082 32.692 32.600 0.017 0.000 1.664 28 M HN -0.041 nan 8.290 nan 0.000 0.459 29 P HA 0.088 nan 4.420 nan 0.000 0.272 29 P C -0.445 176.904 177.300 0.081 0.000 1.230 29 P CA -0.286 62.869 63.100 0.092 0.000 0.788 29 P CB 0.467 32.207 31.700 0.067 0.000 0.949 30 S N 0.413 116.155 115.700 0.070 0.000 2.614 30 S HA 0.485 4.954 4.470 -0.000 0.000 0.265 30 S C 1.146 175.797 174.600 0.085 0.000 1.303 30 S CA 0.220 58.466 58.200 0.078 0.000 1.000 30 S CB 0.182 63.414 63.200 0.053 0.000 0.935 30 S HN 0.953 nan 8.310 nan 0.000 0.551 31 G N 0.344 109.220 108.800 0.127 0.000 2.157 31 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.248 31 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.248 31 G C -0.084 175.019 174.900 0.337 0.000 0.979 31 G CA 0.055 45.234 45.100 0.131 0.000 0.650 31 G HN 0.809 nan 8.290 nan 0.000 0.529 32 I N 1.316 122.068 120.570 0.304 0.000 2.325 32 I HA 0.258 4.428 4.170 -0.000 0.000 0.291 32 I C 0.869 177.066 176.117 0.133 0.000 1.019 32 I CA -0.594 60.836 61.300 0.215 0.000 1.302 32 I CB 1.327 39.394 38.000 0.111 0.000 1.401 32 I HN 0.077 nan 8.210 nan 0.000 0.485 33 K N 6.911 127.255 120.400 -0.094 0.000 2.412 33 K HA 0.195 4.515 4.320 -0.000 0.000 0.281 33 K C -0.411 175.950 176.600 -0.397 0.000 1.027 33 K CA -0.506 55.371 56.287 -0.684 0.000 0.989 33 K CB 0.611 32.719 32.500 -0.655 0.000 0.935 33 K HN 0.432 nan 8.250 nan 0.000 0.475 34 I N 4.318 124.613 120.570 -0.458 0.000 2.363 34 I HA -0.009 4.161 4.170 -0.000 0.000 0.292 34 I C 0.215 175.993 176.117 -0.565 0.000 1.075 34 I CA -0.161 60.864 61.300 -0.458 0.000 1.333 34 I CB 0.496 38.165 38.000 -0.553 0.000 1.415 34 I HN 0.642 nan 8.210 nan 0.000 0.502 35 D N 6.476 126.618 120.400 -0.430 0.000 2.453 35 D HA 0.031 4.671 4.640 -0.000 0.000 0.223 35 D C 0.848 176.944 176.300 -0.340 0.000 1.183 35 D CA -0.174 53.636 54.000 -0.316 0.000 0.933 35 D CB 0.354 41.018 40.800 -0.228 0.000 1.038 35 D HN 0.303 nan 8.370 nan 0.000 0.513 36 Y N 2.046 122.256 120.300 -0.150 0.000 2.293 36 Y HA -0.127 4.423 4.550 -0.000 0.000 0.291 36 Y C 2.408 178.224 175.900 -0.141 0.000 1.137 36 Y CA 1.163 59.177 58.100 -0.143 0.000 1.202 36 Y CB -0.341 38.058 38.460 -0.101 0.000 0.990 36 Y HN 0.521 nan 8.280 nan 0.000 0.537 37 A N -0.216 122.615 122.820 0.017 0.000 1.902 37 A HA -0.170 4.150 4.320 -0.000 0.000 0.217 37 A C 2.192 179.727 177.584 -0.082 0.000 1.181 37 A CA 1.609 53.627 52.037 -0.030 0.000 0.623 37 A CB -1.040 17.940 19.000 -0.034 0.000 0.818 37 A HN 0.419 nan 8.150 nan 0.000 0.443 38 L N -0.661 120.489 121.223 -0.123 0.000 2.017 38 L HA -0.122 4.218 4.340 -0.000 0.000 0.208 38 L C 2.250 179.006 176.870 -0.190 0.000 1.073 38 L CA 2.154 56.901 54.840 -0.156 0.000 0.745 38 L CB -0.671 41.278 42.059 -0.185 0.000 0.894 38 L HN 0.343 nan 8.230 nan 0.000 0.432 39 L N 0.060 121.137 121.223 -0.244 0.000 1.989 39 L HA -0.258 4.082 4.340 -0.000 0.000 0.211 39 L C 2.550 179.313 176.870 -0.180 0.000 1.071 39 L CA 2.396 57.063 54.840 -0.288 0.000 0.749 39 L CB -0.961 40.886 42.059 -0.355 0.000 0.890 39 L HN 0.601 nan 8.230 nan 0.000 0.431 40 E N -0.903 119.229 120.200 -0.114 0.000 2.077 40 E HA -0.304 4.045 4.350 -0.000 0.000 0.193 40 E C 2.017 178.555 176.600 -0.103 0.000 0.989 40 E CA 1.449 57.797 56.400 -0.087 0.000 0.800 40 E CB -0.203 29.464 29.700 -0.056 0.000 0.746 40 E HN 0.633 nan 8.360 nan 0.000 0.452 41 N N 0.204 118.838 118.700 -0.111 0.000 2.188 41 N HA -0.164 4.576 4.740 -0.000 0.000 0.184 41 N C 1.663 177.100 175.510 -0.122 0.000 1.018 41 N CA 1.260 54.240 53.050 -0.117 0.000 0.858 41 N CB 0.067 38.490 38.487 -0.108 0.000 0.989 41 N HN 0.141 nan 8.380 nan 0.000 0.426 42 E N -0.025 120.095 120.200 -0.132 0.000 2.051 42 E HA -0.156 4.194 4.350 -0.000 0.000 0.192 42 E C 1.834 178.372 176.600 -0.104 0.000 0.991 42 E CA 0.920 57.243 56.400 -0.128 0.000 0.799 42 E CB -0.255 29.352 29.700 -0.155 0.000 0.748 42 E HN 0.469 nan 8.360 nan 0.000 0.449 43 M N 0.620 120.158 119.600 -0.104 0.000 2.213 43 M HA -0.125 4.355 4.480 -0.000 0.000 0.263 43 M C 2.133 178.396 176.300 -0.062 0.000 1.062 43 M CA 1.211 56.467 55.300 -0.074 0.000 1.105 43 M CB -0.871 31.687 32.600 -0.071 0.000 1.385 43 M HN 0.026 nan 8.290 nan 0.000 0.417 44 K N 0.159 120.507 120.400 -0.087 0.000 2.031 44 K HA -0.098 4.221 4.320 -0.000 0.000 0.205 44 K C 2.173 178.731 176.600 -0.070 0.000 1.049 44 K CA 0.977 57.200 56.287 -0.106 0.000 0.939 44 K CB 0.078 32.473 32.500 -0.174 0.000 0.717 44 K HN 0.196 nan 8.250 nan 0.000 0.438 45 R N 0.408 120.870 120.500 -0.065 0.000 2.105 45 R HA -0.128 4.212 4.340 -0.000 0.000 0.239 45 R C 2.479 178.820 176.300 0.068 0.000 1.135 45 R CA 1.355 57.446 56.100 -0.014 0.000 0.967 45 R CB -0.327 29.902 30.300 -0.118 0.000 0.861 45 R HN 0.251 nan 8.270 nan 0.000 0.442 46 R N 1.405 121.916 120.500 0.018 0.000 2.170 46 R HA -0.176 4.164 4.340 -0.000 0.000 0.242 46 R C 1.339 177.688 176.300 0.081 0.000 1.145 46 R CA 1.516 57.645 56.100 0.048 0.000 0.984 46 R CB -0.002 30.308 30.300 0.017 0.000 0.869 46 R HN 0.353 nan 8.270 nan 0.000 0.455 47 Q N -0.783 119.056 119.800 0.065 0.000 2.387 47 Q HA 0.074 4.413 4.340 -0.000 0.000 0.211 47 Q C 0.795 176.840 176.000 0.076 0.000 0.952 47 Q CA 0.444 56.281 55.803 0.056 0.000 0.957 47 Q CB 0.493 29.248 28.738 0.027 0.000 1.002 47 Q HN 0.634 nan 8.270 nan 0.000 0.502 48 G N 0.866 109.759 108.800 0.155 0.000 2.175 48 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.265 48 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.265 48 G C 0.572 175.468 174.900 -0.006 0.000 0.979 48 G CA -0.136 45.007 45.100 0.072 0.000 0.663 48 G HN 0.639 nan 8.290 nan 0.000 0.533 49 G N 0.350 109.233 108.800 0.139 0.000 2.816 49 G HA2 0.121 4.080 3.960 -0.000 0.000 0.341 49 G HA3 0.121 4.080 3.960 -0.000 0.000 0.341 49 G C 0.827 175.796 174.900 0.115 0.000 0.171 49 G CA 1.489 46.681 45.100 0.155 0.000 1.218 49 G HN 1.351 nan 8.290 nan 0.000 0.433 50 R N 2.306 122.863 120.500 0.095 0.000 2.424 50 R HA 0.396 4.736 4.340 -0.000 0.000 0.166 50 R C 0.621 176.952 176.300 0.052 0.000 1.347 50 R CA -0.923 55.187 56.100 0.016 0.000 1.274 50 R CB 0.194 30.471 30.300 -0.039 0.000 1.949 50 R HN 0.325 nan 8.270 nan 0.000 0.537 51 N N 0.884 119.572 118.700 -0.020 0.000 2.458 51 N HA 0.116 4.855 4.740 -0.000 0.000 0.270 51 N C -0.810 174.621 175.510 -0.131 0.000 1.102 51 N CA 0.086 53.087 53.050 -0.082 0.000 0.967 51 N CB 0.634 39.078 38.487 -0.071 0.000 1.078 51 N HN 0.405 nan 8.380 nan 0.000 0.471 52 V N 3.114 122.838 119.914 -0.316 0.000 3.619 52 V HA -0.293 3.827 4.120 -0.000 0.000 0.515 52 V C -0.664 175.274 176.094 -0.259 0.000 0.682 52 V CA 1.103 63.163 62.300 -0.400 0.000 2.068 52 V CB -1.680 30.028 31.823 -0.192 0.000 2.485 52 V HN 0.693 nan 8.190 nan 0.000 0.512 53 F N 3.001 122.948 119.950 -0.005 0.000 2.745 53 F HA 0.954 5.481 4.527 -0.000 0.000 0.316 53 F C -0.558 175.241 175.800 -0.002 0.000 1.155 53 F CA -1.688 56.311 58.000 -0.002 0.000 0.937 53 F CB 1.430 40.431 39.000 0.002 0.000 1.361 53 F HN 0.310 nan 8.300 nan 0.000 0.472 54 I N 0.088 120.860 120.570 0.336 0.000 3.108 54 I HA 0.419 4.589 4.170 -0.000 0.000 0.312 54 I C -0.227 175.970 176.117 0.135 0.000 1.095 54 I CA -1.369 60.049 61.300 0.198 0.000 1.000 54 I CB 2.475 40.536 38.000 0.101 0.000 1.229 54 I HN 0.816 nan 8.210 nan 0.000 0.454 55 T N 0.071 114.675 114.554 0.084 0.000 2.656 55 T HA -0.002 4.347 4.350 -0.000 0.000 0.263 55 T C -1.975 172.728 174.700 0.005 0.000 1.017 55 T CA -0.706 61.414 62.100 0.033 0.000 1.216 55 T CB -0.255 68.627 68.868 0.023 0.000 0.989 55 T HN 0.361 nan 8.240 nan 0.000 0.507 56 P HA -0.112 nan 4.420 nan 0.000 0.223 56 P C 1.657 178.944 177.300 -0.022 0.000 1.140 56 P CA 0.725 63.800 63.100 -0.042 0.000 0.783 56 P CB 0.100 31.753 31.700 -0.079 0.000 0.759 57 R N 0.870 121.361 120.500 -0.015 0.000 2.340 57 R HA -0.175 4.165 4.340 -0.000 0.000 0.199 57 R C 2.125 178.424 176.300 -0.002 0.000 0.998 57 R CA 2.234 58.328 56.100 -0.010 0.000 0.874 57 R CB -0.667 29.628 30.300 -0.009 0.000 0.721 57 R HN 0.213 nan 8.270 nan 0.000 0.473 58 K N 0.698 121.098 120.400 0.000 0.000 2.585 58 K HA -0.081 4.239 4.320 -0.000 0.000 0.194 58 K C 1.321 177.926 176.600 0.007 0.000 1.037 58 K CA 1.027 57.315 56.287 0.003 0.000 0.964 58 K CB 0.119 32.620 32.500 0.002 0.000 0.787 58 K HN 0.201 nan 8.250 nan 0.000 0.488 59 E N 1.499 121.704 120.200 0.008 0.000 2.001 59 E HA -0.044 4.305 4.350 -0.000 0.000 0.193 59 E C 0.391 176.998 176.600 0.012 0.000 0.994 59 E CA 1.138 57.545 56.400 0.012 0.000 0.815 59 E CB 0.019 29.727 29.700 0.014 0.000 0.770 59 E HN 0.432 nan 8.360 nan 0.000 0.453 60 D N 0.009 120.414 120.400 0.009 0.000 2.904 60 D HA 0.090 4.730 4.640 -0.000 0.000 0.290 60 D C -0.756 175.558 176.300 0.023 0.000 1.180 60 D CA -0.543 53.466 54.000 0.015 0.000 1.065 60 D CB 0.585 41.391 40.800 0.010 0.000 1.386 60 D HN -0.069 nan 8.370 nan 0.000 0.599 61 D N 1.147 121.564 120.400 0.029 0.000 2.703 61 D HA -0.045 4.595 4.640 -0.000 0.000 0.225 61 D C -0.184 176.135 176.300 0.032 0.000 1.119 61 D CA 0.938 54.962 54.000 0.040 0.000 0.845 61 D CB 0.493 41.311 40.800 0.029 0.000 1.182 61 D HN 0.162 nan 8.370 nan 0.000 0.493 62 K N 0.624 121.057 120.400 0.056 0.000 2.378 62 K HA 0.446 4.766 4.320 -0.000 0.000 0.252 62 K C -0.852 175.781 176.600 0.054 0.000 0.931 62 K CA -1.004 55.313 56.287 0.049 0.000 0.794 62 K CB 2.501 35.042 32.500 0.068 0.000 1.181 62 K HN 0.126 nan 8.250 nan 0.000 0.425 63 V N 2.312 122.246 119.914 0.034 0.000 2.432 63 V HA 0.116 4.236 4.120 -0.000 0.000 0.271 63 V C 0.085 176.236 176.094 0.095 0.000 1.046 63 V CA -0.312 62.017 62.300 0.048 0.000 0.945 63 V CB 0.856 32.669 31.823 -0.015 0.000 0.992 63 V HN 0.757 nan 8.190 nan 0.000 0.471 64 E N 5.326 125.596 120.200 0.118 0.000 2.073 64 E HA 0.393 4.742 4.350 -0.000 0.000 0.269 64 E C -0.766 175.943 176.600 0.182 0.000 0.917 64 E CA -0.581 55.900 56.400 0.136 0.000 0.757 64 E CB 0.907 30.685 29.700 0.131 0.000 1.111 64 E HN 0.650 nan 8.360 nan 0.000 0.410 65 I N 4.587 125.280 120.570 0.205 0.000 2.379 65 I HA 0.008 4.178 4.170 -0.000 0.000 0.290 65 I C 1.585 177.794 176.117 0.153 0.000 1.063 65 I CA 0.087 61.523 61.300 0.226 0.000 1.351 65 I CB 1.099 39.260 38.000 0.267 0.000 1.410 65 I HN 0.608 nan 8.210 nan 0.000 0.505 66 T N 0.473 115.097 114.554 0.117 0.000 3.044 66 T HA 0.157 4.507 4.350 -0.000 0.000 0.250 66 T C 0.544 175.285 174.700 0.068 0.000 1.081 66 T CA 0.197 62.344 62.100 0.078 0.000 1.040 66 T CB 0.117 69.013 68.868 0.046 0.000 0.962 66 T HN 0.650 nan 8.240 nan 0.000 0.506 67 S N -1.613 114.125 115.700 0.064 0.000 2.636 67 S HA 0.585 5.055 4.470 -0.000 0.000 0.268 67 S C 0.724 175.345 174.600 0.035 0.000 1.159 67 S CA -0.178 58.051 58.200 0.049 0.000 0.815 67 S CB 0.950 64.163 63.200 0.021 0.000 1.130 67 S HN 1.247 nan 8.310 nan 0.000 0.471 68 G N -0.850 107.971 108.800 0.035 0.000 2.179 68 G HA2 -0.154 3.805 3.960 -0.000 0.000 0.260 68 G HA3 -0.154 3.805 3.960 -0.000 0.000 0.260 68 G C -0.107 174.831 174.900 0.064 0.000 0.977 68 G CA 0.192 45.304 45.100 0.021 0.000 0.641 68 G HN 1.542 nan 8.290 nan 0.000 0.533 69 V N 0.111 120.098 119.914 0.121 0.000 2.709 69 V HA 0.778 4.898 4.120 -0.000 0.000 0.308 69 V C -0.950 175.317 176.094 0.289 0.000 1.062 69 V CA -0.842 61.566 62.300 0.181 0.000 0.901 69 V CB 2.027 33.947 31.823 0.162 0.000 1.003 69 V HN 0.518 nan 8.190 nan 0.000 0.425 70 F N 3.191 123.216 119.950 0.126 0.000 2.562 70 F HA 0.521 5.048 4.527 -0.000 0.000 0.319 70 F C 0.480 176.384 175.800 0.173 0.000 1.154 70 F CA -0.740 57.334 58.000 0.123 0.000 0.931 70 F CB 1.518 40.574 39.000 0.093 0.000 1.198 70 F HN 0.792 nan 8.300 nan 0.000 0.444 71 E N 4.629 124.571 120.200 -0.429 0.000 2.297 71 E HA -0.269 4.081 4.350 -0.000 0.000 0.228 71 E C -0.583 176.032 176.600 0.025 0.000 1.213 71 E CA 0.944 57.158 56.400 -0.309 0.000 0.712 71 E CB -1.080 28.318 29.700 -0.503 0.000 1.202 71 E HN 0.805 nan 8.360 nan 0.000 0.376 72 D N -2.571 117.857 120.400 0.047 0.000 3.041 72 D HA -0.214 4.426 4.640 -0.000 0.000 0.220 72 D C -0.389 175.755 176.300 -0.259 0.000 1.157 72 D CA 1.466 55.453 54.000 -0.023 0.000 0.876 72 D CB -1.319 39.443 40.800 -0.064 0.000 1.107 72 D HN 0.262 nan 8.370 nan 0.000 0.422 73 F N 0.400 120.372 119.950 0.038 0.000 2.578 73 F HA 0.296 4.823 4.527 -0.000 0.000 0.311 73 F C 0.612 176.456 175.800 0.074 0.000 1.094 73 F CA -0.877 57.149 58.000 0.044 0.000 0.923 73 F CB 1.537 40.566 39.000 0.049 0.000 1.230 73 F HN -0.192 nan 8.300 nan 0.000 0.450 74 S N -0.563 115.287 115.700 0.251 0.000 2.562 74 S HA 0.157 4.627 4.470 -0.000 0.000 0.281 74 S C 0.856 175.561 174.600 0.174 0.000 1.333 74 S CA 0.119 58.415 58.200 0.160 0.000 1.052 74 S CB 1.049 64.314 63.200 0.109 0.000 0.884 74 S HN 0.835 nan 8.310 nan 0.000 0.506 75 T N -1.482 113.150 114.554 0.129 0.000 3.065 75 T HA 0.437 4.786 4.350 -0.000 0.000 0.252 75 T C 1.512 176.249 174.700 0.063 0.000 1.099 75 T CA 0.408 62.571 62.100 0.104 0.000 1.063 75 T CB -0.467 68.451 68.868 0.083 0.000 0.948 75 T HN 1.846 nan 8.240 nan 0.000 0.506 76 G N 1.341 110.175 108.800 0.056 0.000 2.194 76 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.236 76 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.236 76 G C 0.335 175.253 174.900 0.030 0.000 0.987 76 G CA 0.324 45.454 45.100 0.050 0.000 0.635 76 G HN 1.115 nan 8.290 nan 0.000 0.520 77 T N -1.302 113.260 114.554 0.014 0.000 2.923 77 T HA 0.698 5.048 4.350 -0.000 0.000 0.281 77 T C -2.760 171.923 174.700 -0.028 0.000 0.995 77 T CA -1.701 60.396 62.100 -0.006 0.000 0.985 77 T CB 2.145 71.010 68.868 -0.005 0.000 1.114 77 T HN 0.016 nan 8.240 nan 0.000 0.548 78 P HA 0.235 nan 4.420 nan 0.000 0.265 78 P C -0.722 176.539 177.300 -0.065 0.000 1.193 78 P CA 0.052 63.115 63.100 -0.061 0.000 0.765 78 P CB 0.103 31.769 31.700 -0.056 0.000 0.823 79 I N 3.050 123.559 120.570 -0.103 0.000 2.310 79 I HA 0.284 4.453 4.170 -0.000 0.000 0.287 79 I C 1.059 177.148 176.117 -0.046 0.000 1.073 79 I CA -0.106 61.117 61.300 -0.127 0.000 1.216 79 I CB 0.776 38.552 38.000 -0.373 0.000 1.415 79 I HN 0.350 nan 8.210 nan 0.000 0.480 80 G N 6.317 115.097 108.800 -0.033 0.000 2.377 80 G HA2 0.656 4.615 3.960 -0.000 0.000 0.299 80 G HA3 0.656 4.615 3.960 -0.000 0.000 0.299 80 G C -0.920 173.988 174.900 0.012 0.000 1.150 80 G CA -0.239 44.795 45.100 -0.110 0.000 0.847 80 G HN 0.534 nan 8.290 nan 0.000 0.501 81 F N -0.360 119.519 119.950 -0.119 0.000 2.631 81 F HA 0.768 5.295 4.527 -0.000 0.000 0.308 81 F C -1.256 174.434 175.800 -0.183 0.000 1.097 81 F CA -1.685 56.261 58.000 -0.089 0.000 0.952 81 F CB 1.461 40.461 39.000 -0.000 0.000 1.307 81 F HN 0.353 nan 8.300 nan 0.000 0.450 82 L N 3.120 124.349 121.223 0.011 0.000 2.354 82 L HA 0.703 5.043 4.340 -0.000 0.000 0.269 82 L C -0.856 175.907 176.870 -0.178 0.000 1.005 82 L CA -0.957 53.765 54.840 -0.196 0.000 0.819 82 L CB 2.437 44.351 42.059 -0.242 0.000 1.311 82 L HN 0.655 nan 8.230 nan 0.000 0.423 83 I N 1.316 121.721 120.570 -0.275 0.000 2.498 83 I HA 0.355 4.524 4.170 -0.000 0.000 0.290 83 I C -0.865 175.049 176.117 -0.339 0.000 1.032 83 I CA -0.679 60.493 61.300 -0.214 0.000 1.073 83 I CB 1.791 39.775 38.000 -0.027 0.000 1.251 83 I HN 0.491 nan 8.210 nan 0.000 0.426 84 H N 5.470 124.557 119.070 0.028 0.000 2.476 84 H HA 0.438 4.993 4.556 -0.000 0.000 0.328 84 H C -0.619 174.719 175.328 0.017 0.000 1.073 84 H CA -0.351 55.708 56.048 0.019 0.000 1.229 84 H CB 1.548 31.319 29.762 0.014 0.000 1.432 84 H HN 0.645 nan 8.280 nan 0.000 0.477 85 N N 1.052 119.822 118.700 0.117 0.000 2.868 85 N HA 0.086 4.826 4.740 -0.000 0.000 0.301 85 N C -0.064 175.481 175.510 0.059 0.000 1.364 85 N CA -0.770 52.322 53.050 0.070 0.000 0.767 85 N CB 0.715 39.231 38.487 0.050 0.000 1.120 85 N HN 0.460 nan 8.380 nan 0.000 0.470 86 Q N 0.709 120.532 119.800 0.038 0.000 2.523 86 Q HA -0.033 4.307 4.340 -0.000 0.000 0.283 86 Q C 0.227 176.242 176.000 0.025 0.000 1.140 86 Q CA 1.120 56.938 55.803 0.024 0.000 0.981 86 Q CB 0.636 29.382 28.738 0.014 0.000 1.310 86 Q HN 0.500 nan 8.270 nan 0.000 0.483 87 R N -0.576 119.933 120.500 0.014 0.000 3.464 87 R HA 0.146 4.485 4.340 -0.000 0.000 0.053 87 R C -0.603 175.699 176.300 0.003 0.000 0.786 87 R CA 0.391 56.496 56.100 0.008 0.000 2.479 87 R CB 0.113 30.415 30.300 0.003 0.000 1.406 87 R HN 0.533 nan 8.270 nan 0.000 0.473 88 A N 3.432 126.254 122.820 0.002 0.000 2.539 88 A HA 0.479 4.799 4.320 -0.000 0.000 0.306 88 A C -0.153 177.432 177.584 0.001 0.000 1.392 88 A CA -0.039 51.999 52.037 0.001 0.000 1.060 88 A CB -0.403 18.598 19.000 0.000 0.000 1.134 88 A HN 0.450 nan 8.150 nan 0.000 0.542 89 R N 1.175 121.676 120.500 0.002 0.000 3.673 89 R HA -0.159 4.181 4.340 -0.000 0.000 0.551 89 R C 0.205 176.505 176.300 0.001 0.000 0.241 89 R CA 1.336 57.438 56.100 0.003 0.000 1.708 89 R CB -2.059 28.243 30.300 0.002 0.000 0.969 89 R HN 1.845 nan 8.270 nan 0.000 0.581 90 S N -2.114 113.586 115.700 0.001 0.000 3.497 90 S HA 0.686 5.156 4.470 -0.000 0.000 0.319 90 S C -0.471 174.127 174.600 -0.002 0.000 1.195 90 S CA -0.221 57.977 58.200 -0.004 0.000 1.118 90 S CB 1.123 64.323 63.200 0.000 0.000 1.495 90 S HN 1.239 nan 8.310 nan 0.000 0.655 91 K N -0.187 120.213 120.400 -0.000 0.000 2.974 91 K HA 0.564 4.884 4.320 -0.000 0.000 0.295 91 K C -0.777 175.834 176.600 0.019 0.000 1.620 91 K CA -0.136 56.154 56.287 0.005 0.000 1.124 91 K CB -0.617 31.881 32.500 -0.004 0.000 3.020 91 K HN 0.473 nan 8.250 nan 0.000 0.895 92 D N -1.090 119.332 120.400 0.037 0.000 3.269 92 D HA 0.122 4.762 4.640 -0.000 0.000 0.119 92 D C -1.007 175.405 176.300 0.187 0.000 1.465 92 D CA 0.568 54.606 54.000 0.064 0.000 1.424 92 D CB -0.032 40.778 40.800 0.016 0.000 2.075 92 D HN 0.522 nan 8.370 nan 0.000 0.311 93 Y N 1.497 121.736 120.300 -0.100 0.000 2.908 93 Y HA -0.141 4.408 4.550 -0.000 0.000 0.107 93 Y C -1.668 174.203 175.900 -0.049 0.000 1.948 93 Y CA 0.338 58.373 58.100 -0.108 0.000 1.029 93 Y CB -1.298 37.108 38.460 -0.090 0.000 1.668 93 Y HN 0.239 nan 8.280 nan 0.000 0.326 94 D N 1.925 122.169 120.400 -0.260 0.000 3.485 94 D HA 0.411 5.051 4.640 -0.000 0.000 0.358 94 D C -0.523 175.659 176.300 -0.198 0.000 1.487 94 D CA 0.022 53.876 54.000 -0.243 0.000 0.922 94 D CB -0.120 40.660 40.800 -0.033 0.000 1.479 94 D HN 0.419 nan 8.370 nan 0.000 0.567 95 N N -0.941 117.681 118.700 -0.130 0.000 3.555 95 N HA 0.165 4.905 4.740 -0.000 0.000 0.304 95 N C -1.395 174.070 175.510 -0.075 0.000 1.165 95 N CA -0.243 52.747 53.050 -0.100 0.000 0.853 95 N CB 0.063 38.482 38.487 -0.113 0.000 3.588 95 N HN 0.323 nan 8.380 nan 0.000 0.711 96 I N 2.816 123.338 120.570 -0.080 0.000 2.281 96 I HA 0.235 4.405 4.170 -0.000 0.000 0.293 96 I C 0.698 176.761 176.117 -0.089 0.000 1.085 96 I CA -0.067 61.188 61.300 -0.076 0.000 1.257 96 I CB 0.876 38.829 38.000 -0.079 0.000 1.430 96 I HN 0.310 nan 8.210 nan 0.000 0.489 97 K N 4.522 124.883 120.400 -0.065 0.000 2.743 97 K HA 0.041 4.361 4.320 -0.000 0.000 0.219 97 K C 0.558 177.115 176.600 -0.072 0.000 1.003 97 K CA 0.260 56.517 56.287 -0.051 0.000 1.156 97 K CB -0.181 32.312 32.500 -0.013 0.000 0.932 97 K HN 0.524 nan 8.250 nan 0.000 0.490 98 N N 0.686 119.309 118.700 -0.128 0.000 2.170 98 N HA 0.070 4.810 4.740 -0.000 0.000 0.222 98 N C -0.605 174.692 175.510 -0.355 0.000 1.218 98 N CA 0.051 52.984 53.050 -0.194 0.000 0.889 98 N CB 0.674 39.072 38.487 -0.148 0.000 1.083 98 N HN 0.081 nan 8.380 nan 0.000 0.520 99 L N -2.333 118.688 121.223 -0.337 0.000 2.303 99 L HA 0.707 5.046 4.340 -0.000 0.000 0.266 99 L C -0.603 176.018 176.870 -0.414 0.000 1.011 99 L CA -1.067 53.507 54.840 -0.445 0.000 0.818 99 L CB 0.084 42.007 42.059 -0.227 0.000 1.326 99 L HN -0.280 nan 8.230 nan 0.000 0.435 100 F N 0.450 120.369 119.950 -0.052 0.000 2.404 100 F HA 0.568 5.094 4.527 -0.001 0.000 0.358 100 F C 0.719 176.498 175.800 -0.036 0.000 1.120 100 F CA -0.493 57.491 58.000 -0.026 0.000 1.144 100 F CB 0.520 39.571 39.000 0.086 0.000 1.133 100 F HN 0.349 nan 8.300 nan 0.000 0.495 101 R N 4.117 124.676 120.500 0.099 0.000 2.401 101 R HA 0.220 4.560 4.340 -0.000 0.000 0.299 101 R C -2.434 173.976 176.300 0.183 0.000 1.064 101 R CA -1.637 54.511 56.100 0.080 0.000 1.000 101 R CB 0.032 30.294 30.300 -0.063 0.000 0.973 101 R HN 0.275 nan 8.270 nan 0.000 0.438 102 P HA -0.114 nan 4.420 nan 0.000 0.264 102 P C 0.122 177.458 177.300 0.061 0.000 1.183 102 P CA 0.636 63.777 63.100 0.068 0.000 0.763 102 P CB 0.756 32.474 31.700 0.031 0.000 0.807 103 S N -0.352 115.349 115.700 0.002 0.000 3.261 103 S HA -0.215 4.255 4.470 -0.000 0.000 0.287 103 S C 0.204 174.720 174.600 -0.140 0.000 1.281 103 S CA 0.997 59.158 58.200 -0.065 0.000 1.053 103 S CB -2.076 61.066 63.200 -0.097 0.000 1.251 103 S HN 0.655 nan 8.310 nan 0.000 0.659 104 H N -1.061 118.027 119.070 0.030 0.000 2.651 104 H HA 0.700 5.256 4.556 -0.000 0.000 0.353 104 H C 0.915 176.287 175.328 0.072 0.000 1.178 104 H CA 0.103 56.178 56.048 0.045 0.000 1.224 104 H CB 1.129 30.896 29.762 0.007 0.000 1.702 104 H HN 0.139 nan 8.280 nan 0.000 0.550 105 A N 0.765 123.745 122.820 0.268 0.000 2.239 105 A HA -0.104 4.215 4.320 -0.000 0.000 0.209 105 A C 1.227 178.987 177.584 0.293 0.000 1.171 105 A CA 0.802 53.006 52.037 0.278 0.000 0.768 105 A CB -0.384 18.886 19.000 0.449 0.000 0.790 105 A HN 0.745 nan 8.150 nan 0.000 0.478 106 D N -0.061 120.373 120.400 0.058 0.000 2.160 106 D HA -0.244 4.396 4.640 -0.000 0.000 0.189 106 D C 1.469 177.958 176.300 0.316 0.000 1.003 106 D CA 1.612 55.520 54.000 -0.153 0.000 0.846 106 D CB -0.586 40.147 40.800 -0.111 0.000 0.949 106 D HN 0.508 nan 8.370 nan 0.000 0.446 107 F N 1.603 121.568 119.950 0.026 0.000 2.095 107 F HA -0.247 4.280 4.527 -0.000 0.000 0.298 107 F C 2.591 178.440 175.800 0.081 0.000 1.104 107 F CA 2.435 60.255 58.000 -0.299 0.000 1.232 107 F CB -0.700 38.044 39.000 -0.426 0.000 0.987 107 F HN 0.048 nan 8.300 nan 0.000 0.475 108 T N -2.448 112.190 114.554 0.140 0.000 2.821 108 T HA -0.227 4.123 4.350 -0.000 0.000 0.267 108 T C 1.859 176.570 174.700 0.019 0.000 1.046 108 T CA 1.472 63.569 62.100 -0.005 0.000 1.139 108 T CB -1.186 67.655 68.868 -0.045 0.000 0.871 108 T HN 0.329 nan 8.240 nan 0.000 0.454 109 Y N 0.601 121.058 120.300 0.262 0.000 2.200 109 Y HA 0.097 4.647 4.550 -0.001 0.000 0.290 109 Y C 2.173 178.257 175.900 0.306 0.000 1.137 109 Y CA 0.514 58.826 58.100 0.353 0.000 1.163 109 Y CB -0.795 38.054 38.460 0.650 0.000 0.988 109 Y HN 0.268 nan 8.280 nan 0.000 0.518 110 F N 0.091 120.273 119.950 0.387 0.000 2.095 110 F HA -0.274 4.253 4.527 -0.000 0.000 0.298 110 F C 2.215 177.974 175.800 -0.068 0.000 1.104 110 F CA 2.165 60.283 58.000 0.197 0.000 1.232 110 F CB -0.677 38.464 39.000 0.235 0.000 0.987 110 F HN 0.101 nan 8.300 nan 0.000 0.475 111 H N -0.579 118.346 119.070 -0.243 0.000 2.395 111 H HA -0.040 4.515 4.556 -0.001 0.000 0.299 111 H C 2.259 177.394 175.328 -0.320 0.000 1.070 111 H CA 1.721 57.528 56.048 -0.402 0.000 1.356 111 H CB -0.136 29.366 29.762 -0.432 0.000 1.401 111 H HN 0.238 nan 8.280 nan 0.000 0.524 112 K N -0.187 120.104 120.400 -0.182 0.000 2.031 112 K HA -0.130 4.190 4.320 -0.000 0.000 0.205 112 K C 0.714 177.077 176.600 -0.394 0.000 1.049 112 K CA 1.442 57.510 56.287 -0.364 0.000 0.939 112 K CB 0.152 32.293 32.500 -0.598 0.000 0.717 112 K HN 0.279 nan 8.250 nan 0.000 0.438 113 Y N -1.367 118.917 120.300 -0.027 0.000 2.444 113 Y HA 0.263 4.813 4.550 -0.001 0.000 0.252 113 Y C 1.585 177.416 175.900 -0.115 0.000 1.091 113 Y CA 0.222 58.300 58.100 -0.036 0.000 1.276 113 Y CB 0.979 39.462 38.460 0.037 0.000 1.170 113 Y HN 0.377 nan 8.280 nan 0.000 0.517 114 G N 0.867 109.606 108.800 -0.101 0.000 3.444 114 G HA2 -0.320 3.639 3.960 -0.000 0.000 0.222 114 G HA3 -0.320 3.639 3.960 -0.000 0.000 0.222 114 G C 0.237 175.079 174.900 -0.097 0.000 1.358 114 G CA 0.126 45.049 45.100 -0.295 0.000 0.880 114 G HN 0.072 nan 8.290 nan 0.000 0.555 115 I N 3.992 124.564 120.570 0.003 0.000 2.943 115 I HA -0.013 4.157 4.170 -0.000 0.000 0.296 115 I C 2.088 178.240 176.117 0.059 0.000 1.220 115 I CA 0.459 61.769 61.300 0.017 0.000 1.409 115 I CB 0.031 38.011 38.000 -0.033 0.000 1.374 115 I HN 0.336 nan 8.210 nan 0.000 0.545 116 R N 5.041 125.616 120.500 0.126 0.000 2.325 116 R HA -0.232 4.107 4.340 -0.000 0.000 0.208 116 R C 0.427 176.681 176.300 -0.077 0.000 1.043 116 R CA 1.174 57.383 56.100 0.181 0.000 0.829 116 R CB -0.998 29.385 30.300 0.139 0.000 0.763 116 R HN 0.797 nan 8.270 nan 0.000 0.446 117 D N -0.419 119.900 120.400 -0.135 0.000 3.400 117 D HA -0.218 4.422 4.640 -0.000 0.000 0.226 117 D C -1.610 174.341 176.300 -0.581 0.000 1.152 117 D CA 0.545 54.354 54.000 -0.319 0.000 1.008 117 D CB -0.834 39.750 40.800 -0.359 0.000 0.866 117 D HN 0.215 nan 8.370 nan 0.000 0.402 118 F N 2.400 122.295 119.950 -0.093 0.000 3.051 118 F HA 0.415 4.942 4.527 -0.000 0.000 0.363 118 F C 0.717 176.465 175.800 -0.088 0.000 1.257 118 F CA -0.746 57.203 58.000 -0.084 0.000 1.126 118 F CB 1.107 40.102 39.000 -0.008 0.000 1.476 118 F HN 0.091 nan 8.300 nan 0.000 0.576 119 R N 0.493 121.048 120.500 0.092 0.000 3.149 119 R HA 0.828 5.168 4.340 -0.000 0.000 0.213 119 R C 0.762 177.135 176.300 0.122 0.000 1.639 119 R CA -0.617 55.520 56.100 0.061 0.000 0.930 119 R CB 0.202 30.499 30.300 -0.005 0.000 2.313 119 R HN 0.646 nan 8.270 nan 0.000 0.533 120 G N -1.230 107.656 108.800 0.143 0.000 3.434 120 G HA2 0.364 4.323 3.960 -0.000 0.000 0.197 120 G HA3 0.364 4.323 3.960 -0.000 0.000 0.197 120 G C -0.070 174.900 174.900 0.118 0.000 1.559 120 G CA -0.205 45.040 45.100 0.242 0.000 0.852 120 G HN 0.737 nan 8.290 nan 0.000 0.682 121 G N -0.537 108.261 108.800 -0.003 0.000 2.371 121 G HA2 0.291 4.250 3.960 -0.000 0.000 0.299 121 G HA3 0.291 4.250 3.960 -0.000 0.000 0.299 121 G C 1.410 176.298 174.900 -0.020 0.000 1.014 121 G CA 1.173 46.247 45.100 -0.044 0.000 1.097 121 G HN 2.289 nan 8.290 nan 0.000 0.512 122 G N 0.520 109.273 108.800 -0.079 0.000 2.187 122 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.261 122 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.261 122 G C 1.503 176.472 174.900 0.114 0.000 1.000 122 G CA 1.572 46.686 45.100 0.023 0.000 0.718 122 G HN 2.407 nan 8.290 nan 0.000 0.519 123 R N -2.189 118.392 120.500 0.135 0.000 2.290 123 R HA -0.377 3.963 4.340 -0.000 0.000 0.210 123 R C 1.521 177.919 176.300 0.164 0.000 0.919 123 R CA 2.742 58.944 56.100 0.170 0.000 0.403 123 R CB -1.945 28.474 30.300 0.199 0.000 0.576 123 R HN 0.970 nan 8.270 nan 0.000 0.261 124 S N -0.601 115.208 115.700 0.182 0.000 4.149 124 S HA 0.386 4.856 4.470 -0.000 0.000 0.195 124 S C 0.888 175.582 174.600 0.157 0.000 1.092 124 S CA -0.052 58.251 58.200 0.172 0.000 1.650 124 S CB 0.534 63.863 63.200 0.215 0.000 1.076 124 S HN 0.571 nan 8.310 nan 0.000 0.805 125 S N 1.875 117.677 115.700 0.170 0.000 3.668 125 S HA -0.405 4.065 4.470 -0.000 0.000 0.536 125 S C 1.905 176.579 174.600 0.124 0.000 0.946 125 S CA 2.141 60.432 58.200 0.152 0.000 3.397 125 S CB -1.759 61.536 63.200 0.158 0.000 2.325 125 S HN 1.107 nan 8.310 nan 0.000 0.495 126 A N 1.611 124.497 122.820 0.110 0.000 1.935 126 A HA -0.387 3.932 4.320 -0.000 0.000 0.224 126 A C 2.039 179.672 177.584 0.081 0.000 1.324 126 A CA 3.025 55.113 52.037 0.085 0.000 0.686 126 A CB -0.941 18.099 19.000 0.067 0.000 0.837 126 A HN 0.672 nan 8.150 nan 0.000 0.481 127 R N -1.477 119.074 120.500 0.086 0.000 2.070 127 R HA -0.106 4.234 4.340 -0.000 0.000 0.232 127 R C 2.266 178.619 176.300 0.089 0.000 1.138 127 R CA 1.301 57.449 56.100 0.080 0.000 0.936 127 R CB -0.431 29.919 30.300 0.084 0.000 0.839 127 R HN 0.521 nan 8.270 nan 0.000 0.429 128 E N 0.671 120.933 120.200 0.104 0.000 2.118 128 E HA -0.141 4.209 4.350 -0.000 0.000 0.195 128 E C 2.083 178.749 176.600 0.110 0.000 0.992 128 E CA 1.301 57.768 56.400 0.111 0.000 0.804 128 E CB -0.187 29.588 29.700 0.126 0.000 0.741 128 E HN 0.192 nan 8.360 nan 0.000 0.458 129 S N 0.677 116.440 115.700 0.106 0.000 2.382 129 S HA -0.154 4.316 4.470 -0.000 0.000 0.228 129 S C 2.028 176.678 174.600 0.083 0.000 1.027 129 S CA 1.032 59.291 58.200 0.098 0.000 0.991 129 S CB -0.163 63.094 63.200 0.095 0.000 0.823 129 S HN 0.424 nan 8.310 nan 0.000 0.469 130 A N 1.867 124.734 122.820 0.079 0.000 1.902 130 A HA -0.069 4.251 4.320 -0.000 0.000 0.217 130 A C 1.984 179.628 177.584 0.100 0.000 1.181 130 A CA 1.171 53.249 52.037 0.067 0.000 0.623 130 A CB -0.577 18.460 19.000 0.061 0.000 0.818 130 A HN 0.414 nan 8.150 nan 0.000 0.443 131 I N -0.326 120.332 120.570 0.146 0.000 2.286 131 I HA -0.191 3.979 4.170 -0.000 0.000 0.248 131 I C 2.554 178.806 176.117 0.225 0.000 1.115 131 I CA 1.437 62.890 61.300 0.254 0.000 1.392 131 I CB -1.290 36.821 38.000 0.184 0.000 1.065 131 I HN 0.360 nan 8.210 nan 0.000 0.418 132 R N 0.092 120.679 120.500 0.145 0.000 2.075 132 R HA -0.077 4.263 4.340 -0.000 0.000 0.232 132 R C 2.372 178.715 176.300 0.072 0.000 1.126 132 R CA 0.993 57.163 56.100 0.117 0.000 0.963 132 R CB -0.385 29.976 30.300 0.101 0.000 0.858 132 R HN 0.168 nan 8.270 nan 0.000 0.435 133 V N 0.983 120.922 119.914 0.040 0.000 2.358 133 V HA -0.211 3.909 4.120 -0.000 0.000 0.246 133 V C 2.394 178.441 176.094 -0.079 0.000 1.047 133 V CA 1.905 64.196 62.300 -0.016 0.000 1.035 133 V CB -0.640 31.170 31.823 -0.021 0.000 0.658 133 V HN 0.406 nan 8.190 nan 0.000 0.452 134 A N 0.181 122.942 122.820 -0.099 0.000 1.877 134 A HA -0.141 4.179 4.320 -0.000 0.000 0.216 134 A C 2.448 179.888 177.584 -0.241 0.000 1.186 134 A CA 2.195 54.067 52.037 -0.274 0.000 0.620 134 A CB -0.893 17.857 19.000 -0.416 0.000 0.822 134 A HN 0.560 nan 8.150 nan 0.000 0.443 135 A N -0.514 122.290 122.820 -0.028 0.000 1.902 135 A HA 0.093 4.412 4.320 -0.000 0.000 0.217 135 A C 2.442 180.110 177.584 0.141 0.000 1.181 135 A CA 2.000 54.157 52.037 0.201 0.000 0.623 135 A CB -1.487 17.676 19.000 0.271 0.000 0.818 135 A HN 0.827 nan 8.150 nan 0.000 0.443 136 G N -0.560 108.264 108.800 0.040 0.000 2.450 136 G HA2 -0.025 3.935 3.960 -0.000 0.000 0.220 136 G HA3 -0.025 3.935 3.960 -0.000 0.000 0.220 136 G C 1.676 176.537 174.900 -0.064 0.000 1.130 136 G CA 1.460 46.563 45.100 0.004 0.000 0.760 136 G HN 0.820 nan 8.290 nan 0.000 0.557 137 A N 0.492 123.203 122.820 -0.181 0.000 1.902 137 A HA 0.122 4.441 4.320 -0.000 0.000 0.217 137 A C 2.153 179.541 177.584 -0.327 0.000 1.181 137 A CA 1.309 53.156 52.037 -0.317 0.000 0.623 137 A CB -0.515 18.180 19.000 -0.509 0.000 0.818 137 A HN 0.337 nan 8.150 nan 0.000 0.443 138 F N 0.119 119.991 119.950 -0.131 0.000 2.186 138 F HA -0.066 4.461 4.527 -0.000 0.000 0.299 138 F C 2.790 178.552 175.800 -0.062 0.000 1.090 138 F CA 0.908 58.845 58.000 -0.106 0.000 1.307 138 F CB -0.330 38.615 39.000 -0.092 0.000 1.019 138 F HN 0.260 nan 8.300 nan 0.000 0.489 139 A N 0.204 123.100 122.820 0.127 0.000 1.902 139 A HA -0.193 4.126 4.320 -0.000 0.000 0.217 139 A C 2.168 179.765 177.584 0.021 0.000 1.181 139 A CA 1.536 53.617 52.037 0.074 0.000 0.623 139 A CB -0.583 18.455 19.000 0.062 0.000 0.818 139 A HN 0.307 nan 8.150 nan 0.000 0.443 140 K N -0.943 119.444 120.400 -0.023 0.000 2.147 140 K HA -0.059 4.261 4.320 -0.000 0.000 0.205 140 K C 2.003 178.571 176.600 -0.053 0.000 1.049 140 K CA 1.542 57.798 56.287 -0.051 0.000 0.936 140 K CB -0.263 32.185 32.500 -0.087 0.000 0.722 140 K HN 0.539 nan 8.250 nan 0.000 0.446 141 M N 0.541 120.108 119.600 -0.055 0.000 2.132 141 M HA -0.136 4.344 4.480 -0.000 0.000 0.263 141 M C 2.279 178.573 176.300 -0.011 0.000 1.065 141 M CA 1.292 56.562 55.300 -0.051 0.000 1.122 141 M CB -0.233 32.331 32.600 -0.059 0.000 1.365 141 M HN 0.183 nan 8.290 nan 0.000 0.411 142 L N 0.665 121.899 121.223 0.018 0.000 2.017 142 L HA -0.203 4.137 4.340 -0.000 0.000 0.208 142 L C 2.231 179.106 176.870 0.009 0.000 1.073 142 L CA 1.415 56.272 54.840 0.028 0.000 0.745 142 L CB -0.209 41.880 42.059 0.050 0.000 0.894 142 L HN 0.264 nan 8.230 nan 0.000 0.432 143 L N -0.239 120.984 121.223 0.001 0.000 2.079 143 L HA -0.250 4.090 4.340 -0.000 0.000 0.210 143 L C 2.856 179.714 176.870 -0.020 0.000 1.081 143 L CA 1.470 56.304 54.840 -0.011 0.000 0.752 143 L CB -0.662 41.386 42.059 -0.017 0.000 0.896 143 L HN 0.364 nan 8.230 nan 0.000 0.433 144 R N 0.228 120.713 120.500 -0.026 0.000 2.120 144 R HA -0.170 4.170 4.340 -0.000 0.000 0.234 144 R C 2.021 178.308 176.300 -0.021 0.000 1.123 144 R CA 1.192 57.274 56.100 -0.031 0.000 0.975 144 R CB -0.012 30.263 30.300 -0.041 0.000 0.866 144 R HN 0.312 nan 8.270 nan 0.000 0.446 145 E N 0.791 120.984 120.200 -0.012 0.000 2.204 145 E HA -0.177 4.173 4.350 -0.000 0.000 0.195 145 E C 1.615 178.209 176.600 -0.011 0.000 0.990 145 E CA 1.327 57.724 56.400 -0.005 0.000 0.821 145 E CB -0.077 29.628 29.700 0.008 0.000 0.750 145 E HN 0.664 nan 8.360 nan 0.000 0.477 146 I N -4.081 116.479 120.570 -0.016 0.000 3.816 146 I HA 0.456 4.626 4.170 -0.000 0.000 0.334 146 I C 0.850 176.954 176.117 -0.021 0.000 1.551 146 I CA 0.201 61.489 61.300 -0.021 0.000 1.153 146 I CB 0.303 38.287 38.000 -0.027 0.000 1.197 146 I HN -0.003 nan 8.210 nan 0.000 0.439 147 G N 2.127 110.914 108.800 -0.021 0.000 2.160 147 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.251 147 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.251 147 G C -0.070 174.813 174.900 -0.029 0.000 1.008 147 G CA 0.345 45.431 45.100 -0.024 0.000 0.724 147 G HN 0.542 nan 8.290 nan 0.000 0.514 148 I N -0.347 120.204 120.570 -0.031 0.000 2.460 148 I HA 0.684 4.853 4.170 -0.000 0.000 0.298 148 I C 0.063 176.150 176.117 -0.049 0.000 0.989 148 I CA -1.189 60.088 61.300 -0.038 0.000 1.173 148 I CB 2.023 40.004 38.000 -0.031 0.000 1.338 148 I HN -0.012 nan 8.210 nan 0.000 0.456 149 V N 5.841 125.716 119.914 -0.064 0.000 2.876 149 V HA 0.523 4.643 4.120 -0.000 0.000 0.312 149 V C -1.044 174.990 176.094 -0.100 0.000 1.085 149 V CA -0.280 61.972 62.300 -0.080 0.000 0.945 149 V CB 1.977 33.747 31.823 -0.088 0.000 1.017 149 V HN 0.914 nan 8.190 nan 0.000 0.428 150 C N 5.484 124.724 119.300 -0.099 0.000 2.456 150 C HA 0.864 5.324 4.460 -0.000 0.000 0.325 150 C C -0.335 174.575 174.990 -0.132 0.000 1.217 150 C CA -0.535 58.418 59.018 -0.108 0.000 1.687 150 C CB 0.853 28.551 27.740 -0.070 0.000 2.270 150 C HN 1.000 nan 8.230 nan 0.000 0.499 151 E N 1.205 121.300 120.200 -0.174 0.000 2.433 151 E HA 0.789 5.139 4.350 -0.000 0.000 0.278 151 E C -1.195 175.391 176.600 -0.023 0.000 0.976 151 E CA -0.589 55.717 56.400 -0.157 0.000 0.793 151 E CB 1.986 31.479 29.700 -0.345 0.000 1.311 151 E HN 0.672 nan 8.360 nan 0.000 0.460 152 S N -0.524 115.277 115.700 0.168 0.000 2.656 152 S HA 0.933 5.402 4.470 -0.000 0.000 0.273 152 S C -0.374 174.359 174.600 0.222 0.000 1.168 152 S CA -0.255 58.095 58.200 0.250 0.000 0.817 152 S CB 1.730 64.975 63.200 0.073 0.000 1.146 152 S HN 1.175 nan 8.310 nan 0.000 0.475 153 G N -0.282 108.569 108.800 0.086 0.000 2.451 153 G HA2 0.493 4.453 3.960 -0.000 0.000 0.292 153 G HA3 0.493 4.453 3.960 -0.000 0.000 0.292 153 G C -2.019 172.889 174.900 0.014 0.000 1.427 153 G CA -0.752 44.349 45.100 0.001 0.000 0.792 153 G HN 0.669 nan 8.290 nan 0.000 0.498 154 I N 1.730 122.333 120.570 0.055 0.000 2.315 154 I HA 0.308 4.477 4.170 -0.000 0.000 0.291 154 I C 1.331 177.456 176.117 0.014 0.000 1.006 154 I CA -0.475 60.852 61.300 0.045 0.000 1.265 154 I CB 1.139 39.183 38.000 0.073 0.000 1.387 154 I HN 0.661 nan 8.210 nan 0.000 0.475 155 I N 2.060 122.631 120.570 0.001 0.000 4.035 155 I HA 0.370 4.540 4.170 -0.000 0.000 0.321 155 I C 0.215 176.363 176.117 0.050 0.000 1.289 155 I CA 0.204 61.528 61.300 0.039 0.000 1.236 155 I CB 0.424 38.439 38.000 0.026 0.000 1.076 155 I HN 0.447 nan 8.210 nan 0.000 0.418 156 E N 1.771 121.988 120.200 0.028 0.000 2.343 156 E HA 0.647 4.996 4.350 -0.000 0.000 0.278 156 E C -1.339 175.279 176.600 0.030 0.000 0.910 156 E CA -0.629 55.791 56.400 0.033 0.000 0.757 156 E CB 3.397 33.118 29.700 0.036 0.000 1.218 156 E HN 0.109 nan 8.360 nan 0.000 0.435 157 I N 1.061 121.649 120.570 0.030 0.000 2.534 157 I HA 0.275 4.444 4.170 -0.000 0.000 0.286 157 I C 0.570 176.705 176.117 0.030 0.000 1.094 157 I CA -0.367 60.948 61.300 0.026 0.000 1.055 157 I CB 1.965 39.972 38.000 0.011 0.000 1.225 157 I HN 0.867 nan 8.210 nan 0.000 0.435 158 G N 4.138 112.961 108.800 0.039 0.000 2.283 158 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.280 158 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.280 158 G C 1.008 175.931 174.900 0.038 0.000 1.029 158 G CA 0.708 45.831 45.100 0.038 0.000 0.840 158 G HN 1.601 nan 8.290 nan 0.000 0.505 159 G N -1.565 107.264 108.800 0.048 0.000 2.179 159 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.260 159 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.260 159 G C 0.412 175.335 174.900 0.038 0.000 0.977 159 G CA 0.391 45.520 45.100 0.048 0.000 0.641 159 G HN 1.342 nan 8.290 nan 0.000 0.533 160 I N 1.779 122.368 120.570 0.032 0.000 2.301 160 I HA 0.290 4.460 4.170 -0.000 0.000 0.292 160 I C 0.497 176.632 176.117 0.029 0.000 1.046 160 I CA -0.265 61.050 61.300 0.025 0.000 1.282 160 I CB 0.782 38.792 38.000 0.017 0.000 1.409 160 I HN 0.040 nan 8.210 nan 0.000 0.484 161 K N 5.395 125.813 120.400 0.031 0.000 2.123 161 K HA 0.756 5.076 4.320 -0.000 0.000 0.259 161 K C -0.258 176.361 176.600 0.032 0.000 0.960 161 K CA -0.799 55.514 56.287 0.042 0.000 0.872 161 K CB 1.810 34.342 32.500 0.055 0.000 1.079 161 K HN 0.577 nan 8.250 nan 0.000 0.440 162 A N 1.858 124.713 122.820 0.059 0.000 2.371 162 A HA 0.139 4.459 4.320 -0.000 0.000 0.257 162 A C 0.285 177.846 177.584 -0.038 0.000 1.089 162 A CA -0.164 51.893 52.037 0.034 0.000 0.794 162 A CB 0.334 19.413 19.000 0.131 0.000 1.029 162 A HN 0.870 nan 8.150 nan 0.000 0.488 163 K N 0.510 120.824 120.400 -0.143 0.000 2.350 163 K HA 0.119 4.439 4.320 -0.000 0.000 0.196 163 K C -0.155 176.188 176.600 -0.429 0.000 1.084 163 K CA 0.285 56.445 56.287 -0.212 0.000 0.967 163 K CB 0.224 32.644 32.500 -0.133 0.000 0.950 163 K HN 0.695 nan 8.250 nan 0.000 0.512 164 N N 0.306 118.752 118.700 -0.423 0.000 2.292 164 N HA 0.266 5.006 4.740 -0.000 0.000 0.303 164 N C -1.392 173.836 175.510 -0.469 0.000 1.140 164 N CA -0.487 52.271 53.050 -0.486 0.000 0.788 164 N CB 1.376 39.722 38.487 -0.234 0.000 1.361 164 N HN -0.107 nan 8.380 nan 0.000 0.489 165 Y N -0.280 119.972 120.300 -0.080 0.000 2.326 165 Y HA 0.277 4.827 4.550 -0.000 0.000 0.331 165 Y C -0.190 175.624 175.900 -0.144 0.000 0.962 165 Y CA -1.060 56.935 58.100 -0.175 0.000 1.167 165 Y CB 1.089 39.438 38.460 -0.186 0.000 1.148 165 Y HN 0.321 nan 8.280 nan 0.000 0.463 166 D N 3.366 123.743 120.400 -0.038 0.000 2.446 166 D HA 0.208 4.848 4.640 -0.000 0.000 0.251 166 D C 0.039 176.351 176.300 0.020 0.000 1.137 166 D CA -0.373 53.653 54.000 0.042 0.000 0.890 166 D CB 0.377 41.202 40.800 0.041 0.000 1.071 166 D HN 0.365 nan 8.370 nan 0.000 0.528 167 F N 2.015 122.029 119.950 0.107 0.000 2.234 167 F HA -0.047 4.480 4.527 -0.000 0.000 0.299 167 F C 2.312 178.153 175.800 0.069 0.000 1.087 167 F CA 0.741 58.785 58.000 0.073 0.000 1.340 167 F CB -0.317 38.701 39.000 0.029 0.000 1.031 167 F HN 0.424 nan 8.300 nan 0.000 0.500 168 N N -0.852 117.992 118.700 0.241 0.000 2.142 168 N HA -0.256 4.484 4.740 -0.000 0.000 0.186 168 N C 2.259 177.852 175.510 0.138 0.000 1.023 168 N CA 0.826 53.969 53.050 0.156 0.000 0.852 168 N CB -0.227 38.338 38.487 0.129 0.000 0.998 168 N HN 0.275 nan 8.380 nan 0.000 0.424 169 H N 0.496 119.608 119.070 0.071 0.000 2.389 169 H HA -0.022 4.533 4.556 -0.000 0.000 0.299 169 H C 1.818 177.189 175.328 0.071 0.000 1.081 169 H CA 1.545 57.627 56.048 0.057 0.000 1.345 169 H CB -0.066 29.718 29.762 0.035 0.000 1.393 169 H HN 0.388 nan 8.280 nan 0.000 0.520 170 A N 1.410 124.342 122.820 0.187 0.000 1.902 170 A HA -0.111 4.209 4.320 -0.000 0.000 0.217 170 A C 2.846 180.525 177.584 0.157 0.000 1.181 170 A CA 1.207 53.345 52.037 0.169 0.000 0.623 170 A CB -0.900 18.156 19.000 0.093 0.000 0.818 170 A HN 0.436 nan 8.150 nan 0.000 0.443 171 L N -0.140 121.133 121.223 0.084 0.000 2.079 171 L HA -0.185 4.154 4.340 -0.000 0.000 0.210 171 L C 2.529 179.468 176.870 0.115 0.000 1.081 171 L CA 1.779 56.652 54.840 0.054 0.000 0.752 171 L CB -0.378 41.694 42.059 0.022 0.000 0.896 171 L HN 0.509 nan 8.230 nan 0.000 0.433 172 K N 0.003 120.428 120.400 0.042 0.000 2.404 172 K HA 0.046 4.366 4.320 -0.000 0.000 0.194 172 K C 0.617 177.210 176.600 -0.012 0.000 1.023 172 K CA 0.111 56.411 56.287 0.023 0.000 1.094 172 K CB 0.159 32.634 32.500 -0.042 0.000 0.841 172 K HN 0.068 nan 8.250 nan 0.000 0.523 173 S N 1.166 116.867 115.700 0.001 0.000 2.565 173 S HA 0.143 4.613 4.470 -0.000 0.000 0.274 173 S C 0.411 175.008 174.600 -0.004 0.000 1.309 173 S CA -0.294 57.896 58.200 -0.017 0.000 1.043 173 S CB 1.151 64.371 63.200 0.033 0.000 0.939 173 S HN 0.243 nan 8.310 nan 0.000 0.504 174 E N 2.786 122.945 120.200 -0.067 0.000 2.265 174 E HA -0.055 4.294 4.350 -0.000 0.000 0.196 174 E C 1.076 177.491 176.600 -0.308 0.000 0.996 174 E CA 1.409 57.725 56.400 -0.139 0.000 0.832 174 E CB -0.231 29.416 29.700 -0.090 0.000 0.756 174 E HN 0.794 nan 8.360 nan 0.000 0.491 175 I N -4.705 115.710 120.570 -0.258 0.000 3.817 175 I HA 0.282 4.452 4.170 -0.000 0.000 0.325 175 I C -0.427 175.575 176.117 -0.192 0.000 1.550 175 I CA -0.469 60.641 61.300 -0.316 0.000 1.100 175 I CB -0.174 37.745 38.000 -0.135 0.000 1.216 175 I HN -0.092 nan 8.210 nan 0.000 0.481 176 F N 1.200 121.153 119.950 0.005 0.000 3.100 176 F HA -0.283 4.243 4.527 -0.000 0.000 0.283 176 F C 1.165 176.976 175.800 0.018 0.000 0.900 176 F CA 0.023 58.028 58.000 0.007 0.000 1.010 176 F CB -1.355 37.643 39.000 -0.004 0.000 1.029 176 F HN 0.479 nan 8.300 nan 0.000 0.637 177 A N 0.870 123.801 122.820 0.186 0.000 2.492 177 A HA 0.403 4.723 4.320 -0.000 0.000 0.254 177 A C 0.917 178.598 177.584 0.161 0.000 1.091 177 A CA -0.204 51.919 52.037 0.145 0.000 0.768 177 A CB 0.439 19.517 19.000 0.130 0.000 1.028 177 A HN 0.527 nan 8.150 nan 0.000 0.498 178 L N 0.991 122.246 121.223 0.053 0.000 2.341 178 L HA 0.060 4.400 4.340 -0.000 0.000 0.214 178 L C 0.432 177.281 176.870 -0.034 0.000 1.115 178 L CA 0.573 55.399 54.840 -0.024 0.000 0.820 178 L CB 0.121 42.111 42.059 -0.115 0.000 0.944 178 L HN 0.686 nan 8.230 nan 0.000 0.452 179 D N 0.027 120.402 120.400 -0.042 0.000 2.453 179 D HA 0.048 4.687 4.640 -0.000 0.000 0.238 179 D C 0.888 177.082 176.300 -0.176 0.000 1.088 179 D CA -0.294 53.634 54.000 -0.120 0.000 0.854 179 D CB 1.241 41.995 40.800 -0.078 0.000 1.076 179 D HN 0.280 nan 8.370 nan 0.000 0.533 180 E N 2.132 122.108 120.200 -0.374 0.000 2.333 180 E HA -0.172 4.178 4.350 -0.000 0.000 0.198 180 E C 0.636 177.155 176.600 -0.135 0.000 1.007 180 E CA 0.952 57.142 56.400 -0.350 0.000 0.845 180 E CB 0.081 29.444 29.700 -0.561 0.000 0.766 180 E HN 0.526 nan 8.360 nan 0.000 0.507 181 E N 0.279 120.407 120.200 -0.119 0.000 2.285 181 E HA -0.076 4.274 4.350 -0.000 0.000 0.194 181 E C 1.697 178.269 176.600 -0.046 0.000 0.997 181 E CA 0.564 56.921 56.400 -0.071 0.000 0.845 181 E CB 0.195 29.852 29.700 -0.072 0.000 0.782 181 E HN 0.281 nan 8.360 nan 0.000 0.491 182 Q N -0.137 119.637 119.800 -0.043 0.000 2.281 182 Q HA 0.025 4.365 4.340 -0.000 0.000 0.215 182 Q C 1.401 177.398 176.000 -0.006 0.000 0.867 182 Q CA 0.125 55.916 55.803 -0.020 0.000 0.940 182 Q CB 0.727 29.456 28.738 -0.016 0.000 1.111 182 Q HN 0.330 nan 8.270 nan 0.000 0.513 183 E N 1.393 121.592 120.200 -0.002 0.000 2.070 183 E HA -0.223 4.126 4.350 -0.000 0.000 0.197 183 E C 1.263 177.874 176.600 0.018 0.000 1.004 183 E CA 1.166 57.581 56.400 0.026 0.000 0.805 183 E CB 0.409 30.151 29.700 0.070 0.000 0.744 183 E HN 0.163 nan 8.360 nan 0.000 0.451 184 E N 0.068 120.275 120.200 0.012 0.000 2.077 184 E HA -0.178 4.172 4.350 -0.000 0.000 0.193 184 E C 1.966 178.566 176.600 0.001 0.000 0.989 184 E CA 1.057 57.461 56.400 0.006 0.000 0.800 184 E CB -0.352 29.350 29.700 0.004 0.000 0.746 184 E HN 0.388 nan 8.360 nan 0.000 0.452 185 A N 1.238 124.058 122.820 0.000 0.000 1.902 185 A HA -0.225 4.094 4.320 -0.000 0.000 0.217 185 A C 2.159 179.744 177.584 0.002 0.000 1.181 185 A CA 1.534 53.571 52.037 -0.000 0.000 0.623 185 A CB -0.498 18.501 19.000 -0.000 0.000 0.818 185 A HN 0.214 nan 8.150 nan 0.000 0.443 186 Q N -0.391 119.411 119.800 0.004 0.000 2.084 186 Q HA -0.159 4.181 4.340 -0.000 0.000 0.202 186 Q C 2.073 178.072 176.000 -0.003 0.000 0.978 186 Q CA 1.701 57.506 55.803 0.004 0.000 0.844 186 Q CB -0.182 28.561 28.738 0.009 0.000 0.898 186 Q HN 0.624 nan 8.270 nan 0.000 0.426 187 K N -0.278 120.119 120.400 -0.004 0.000 2.097 187 K HA -0.099 4.221 4.320 -0.000 0.000 0.206 187 K C 2.125 178.719 176.600 -0.011 0.000 1.049 187 K CA 1.491 57.771 56.287 -0.012 0.000 0.933 187 K CB -0.028 32.465 32.500 -0.011 0.000 0.717 187 K HN 0.157 nan 8.250 nan 0.000 0.442 188 T N 0.914 115.464 114.554 -0.007 0.000 2.777 188 T HA -0.123 4.227 4.350 -0.000 0.000 0.266 188 T C 1.951 176.647 174.700 -0.007 0.000 1.040 188 T CA 1.272 63.368 62.100 -0.008 0.000 1.141 188 T CB -0.199 68.665 68.868 -0.006 0.000 0.868 188 T HN 0.314 nan 8.240 nan 0.000 0.444 189 A N 1.182 124.000 122.820 -0.003 0.000 1.940 189 A HA -0.051 4.269 4.320 -0.000 0.000 0.219 189 A C 2.262 179.845 177.584 -0.000 0.000 1.176 189 A CA 1.261 53.298 52.037 0.001 0.000 0.631 189 A CB -0.777 18.227 19.000 0.006 0.000 0.814 189 A HN 0.538 nan 8.150 nan 0.000 0.446 190 I N -0.733 119.834 120.570 -0.005 0.000 2.252 190 I HA -0.298 3.872 4.170 -0.000 0.000 0.245 190 I C 2.781 178.895 176.117 -0.006 0.000 1.102 190 I CA 1.450 62.746 61.300 -0.006 0.000 1.385 190 I CB -0.469 37.520 38.000 -0.018 0.000 1.064 190 I HN 0.438 nan 8.210 nan 0.000 0.414 191 Q N 0.500 120.293 119.800 -0.011 0.000 2.124 191 Q HA -0.186 4.154 4.340 -0.000 0.000 0.202 191 Q C 1.971 177.959 176.000 -0.020 0.000 0.977 191 Q CA 1.285 57.079 55.803 -0.015 0.000 0.850 191 Q CB -0.191 28.537 28.738 -0.017 0.000 0.901 191 Q HN 0.514 nan 8.270 nan 0.000 0.429 192 N N 0.557 119.247 118.700 -0.017 0.000 2.188 192 N HA -0.109 4.630 4.740 -0.000 0.000 0.184 192 N C 1.632 177.129 175.510 -0.022 0.000 1.018 192 N CA 1.224 54.261 53.050 -0.022 0.000 0.858 192 N CB -0.240 38.239 38.487 -0.014 0.000 0.989 192 N HN 0.224 nan 8.380 nan 0.000 0.426 193 A N 1.470 124.287 122.820 -0.005 0.000 1.877 193 A HA -0.071 4.249 4.320 -0.000 0.000 0.216 193 A C 2.334 179.924 177.584 0.010 0.000 1.186 193 A CA 0.927 52.972 52.037 0.012 0.000 0.620 193 A CB -0.692 18.325 19.000 0.029 0.000 0.822 193 A HN 0.193 nan 8.150 nan 0.000 0.443 194 I N -0.413 120.160 120.570 0.006 0.000 2.163 194 I HA -0.288 3.881 4.170 -0.000 0.000 0.243 194 I C 2.596 178.661 176.117 -0.087 0.000 1.085 194 I CA 1.888 63.192 61.300 0.007 0.000 1.347 194 I CB -0.327 37.679 38.000 0.010 0.000 1.044 194 I HN 0.379 nan 8.210 nan 0.000 0.408 195 K N 1.090 121.426 120.400 -0.106 0.000 2.063 195 K HA -0.193 4.126 4.320 -0.000 0.000 0.208 195 K C 1.244 177.658 176.600 -0.309 0.000 1.048 195 K CA 1.596 57.776 56.287 -0.177 0.000 0.928 195 K CB -0.085 32.354 32.500 -0.103 0.000 0.713 195 K HN 0.337 nan 8.250 nan 0.000 0.442 196 N N 0.784 119.367 118.700 -0.195 0.000 2.314 196 N HA -0.036 4.704 4.740 -0.000 0.000 0.200 196 N C -0.767 174.698 175.510 -0.074 0.000 1.135 196 N CA 0.231 53.186 53.050 -0.158 0.000 0.835 196 N CB 0.077 38.533 38.487 -0.051 0.000 0.989 196 N HN 0.244 nan 8.380 nan 0.000 0.478 197 H N -0.336 118.759 119.070 0.042 0.000 2.692 197 H HA -0.173 4.383 4.556 -0.000 0.000 0.316 197 H C -0.385 175.007 175.328 0.106 0.000 1.176 197 H CA 0.841 56.948 56.048 0.098 0.000 1.142 197 H CB -1.220 28.560 29.762 0.030 0.000 1.475 197 H HN 0.368 nan 8.280 nan 0.000 0.423 198 D N -0.677 119.817 120.400 0.156 0.000 2.714 198 D HA 0.601 5.241 4.640 -0.000 0.000 0.278 198 D C 0.044 176.406 176.300 0.104 0.000 1.102 198 D CA 0.232 54.302 54.000 0.116 0.000 1.108 198 D CB 1.979 42.820 40.800 0.068 0.000 1.444 198 D HN 0.252 nan 8.370 nan 0.000 0.568 199 S N -0.389 115.358 115.700 0.077 0.000 2.661 199 S HA 0.799 5.269 4.470 -0.000 0.000 0.285 199 S C -1.082 173.548 174.600 0.050 0.000 1.138 199 S CA -0.691 57.550 58.200 0.067 0.000 0.855 199 S CB 2.016 65.257 63.200 0.068 0.000 1.136 199 S HN 0.406 nan 8.310 nan 0.000 0.484 200 I N 0.277 120.874 120.570 0.046 0.000 2.802 200 I HA 0.705 4.874 4.170 -0.000 0.000 0.298 200 I C 0.317 176.465 176.117 0.053 0.000 1.176 200 I CA -0.090 61.236 61.300 0.043 0.000 1.025 200 I CB 1.794 39.814 38.000 0.033 0.000 1.243 200 I HN 1.052 nan 8.210 nan 0.000 0.424 201 G N 3.109 111.950 108.800 0.067 0.000 2.651 201 G HA2 0.640 4.599 3.960 -0.000 0.000 0.260 201 G HA3 0.640 4.599 3.960 -0.000 0.000 0.260 201 G C -0.354 174.601 174.900 0.092 0.000 1.216 201 G CA 0.067 45.227 45.100 0.100 0.000 0.913 201 G HN 1.119 nan 8.290 nan 0.000 0.535 202 G N -2.599 106.282 108.800 0.134 0.000 2.576 202 G HA2 0.556 4.516 3.960 -0.000 0.000 0.290 202 G HA3 0.556 4.516 3.960 -0.000 0.000 0.290 202 G C -1.919 173.066 174.900 0.141 0.000 1.442 202 G CA -0.397 44.761 45.100 0.097 0.000 0.792 202 G HN 1.022 nan 8.290 nan 0.000 0.491 203 V N 0.100 120.046 119.914 0.054 0.000 2.638 203 V HA 0.788 4.908 4.120 -0.000 0.000 0.306 203 V C 0.339 176.440 176.094 0.010 0.000 1.052 203 V CA -0.527 61.751 62.300 -0.036 0.000 0.885 203 V CB 1.270 32.944 31.823 -0.249 0.000 0.999 203 V HN 1.389 nan 8.190 nan 0.000 0.424 204 A N 4.309 127.178 122.820 0.081 0.000 2.312 204 A HA 0.916 5.236 4.320 -0.000 0.000 0.328 204 A C -1.066 176.527 177.584 0.015 0.000 1.158 204 A CA -0.537 51.549 52.037 0.082 0.000 0.821 204 A CB 1.333 20.454 19.000 0.202 0.000 1.170 204 A HN 0.864 nan 8.150 nan 0.000 0.490 205 L N 3.504 124.719 121.223 -0.013 0.000 2.313 205 L HA 0.635 4.974 4.340 -0.000 0.000 0.283 205 L C -1.120 175.789 176.870 0.065 0.000 1.013 205 L CA -0.310 54.505 54.840 -0.041 0.000 0.816 205 L CB 1.143 43.078 42.059 -0.206 0.000 1.236 205 L HN 0.530 nan 8.230 nan 0.000 0.419 206 I N 5.009 125.614 120.570 0.059 0.000 2.509 206 I HA 0.578 4.747 4.170 -0.000 0.000 0.293 206 I C -0.301 175.830 176.117 0.023 0.000 1.020 206 I CA -0.587 60.752 61.300 0.065 0.000 1.088 206 I CB 1.626 39.650 38.000 0.041 0.000 1.267 206 I HN 0.714 nan 8.210 nan 0.000 0.430 207 R N 3.598 124.075 120.500 -0.039 0.000 2.725 207 R HA 0.858 5.198 4.340 -0.000 0.000 0.277 207 R C -1.717 174.495 176.300 -0.147 0.000 0.987 207 R CA -0.555 55.478 56.100 -0.112 0.000 0.901 207 R CB 2.509 32.683 30.300 -0.210 0.000 1.207 207 R HN 0.819 nan 8.270 nan 0.000 0.463 208 A N 3.775 126.529 122.820 -0.110 0.000 2.355 208 A HA 0.763 5.083 4.320 -0.000 0.000 0.317 208 A C -0.999 176.527 177.584 -0.097 0.000 1.094 208 A CA -0.844 51.134 52.037 -0.098 0.000 0.764 208 A CB 1.093 20.057 19.000 -0.059 0.000 1.230 208 A HN 0.948 nan 8.150 nan 0.000 0.448 209 R N 0.280 120.720 120.500 -0.100 0.000 2.766 209 R HA 0.727 5.067 4.340 -0.000 0.000 0.270 209 R C -0.612 175.650 176.300 -0.064 0.000 1.035 209 R CA -0.468 55.584 56.100 -0.080 0.000 0.911 209 R CB 1.013 31.252 30.300 -0.102 0.000 1.243 209 R HN 0.628 nan 8.270 nan 0.000 0.460 210 S N -0.179 115.493 115.700 -0.045 0.000 2.565 210 S HA 0.256 4.726 4.470 -0.000 0.000 0.274 210 S C 1.198 175.774 174.600 -0.040 0.000 1.309 210 S CA -0.867 57.312 58.200 -0.035 0.000 1.043 210 S CB 0.375 63.563 63.200 -0.020 0.000 0.939 210 S HN 0.580 nan 8.310 nan 0.000 0.504 211 I N 2.790 123.338 120.570 -0.037 0.000 2.353 211 I HA -0.028 4.141 4.170 -0.000 0.000 0.248 211 I C 0.896 176.998 176.117 -0.025 0.000 1.119 211 I CA 0.834 62.113 61.300 -0.036 0.000 1.417 211 I CB -0.111 37.868 38.000 -0.034 0.000 1.078 211 I HN 0.528 nan 8.210 nan 0.000 0.421 212 K N 2.059 122.447 120.400 -0.019 0.000 2.349 212 K HA 0.149 4.469 4.320 -0.000 0.000 0.288 212 K C -0.091 176.503 176.600 -0.010 0.000 1.058 212 K CA -0.115 56.165 56.287 -0.012 0.000 0.953 212 K CB 0.427 32.921 32.500 -0.009 0.000 0.997 212 K HN 0.044 nan 8.250 nan 0.000 0.477 213 T N 4.577 119.127 114.554 -0.006 0.000 2.718 213 T HA -0.148 4.202 4.350 -0.000 0.000 0.265 213 T C 1.162 175.863 174.700 0.001 0.000 1.014 213 T CA 0.806 62.905 62.100 -0.002 0.000 1.172 213 T CB -0.221 68.648 68.868 0.002 0.000 1.007 213 T HN 0.979 nan 8.240 nan 0.000 0.500 214 N N 1.450 120.151 118.700 0.003 0.000 2.809 214 N HA -0.294 4.446 4.740 -0.000 0.000 0.244 214 N C -0.267 175.248 175.510 0.010 0.000 1.018 214 N CA 1.478 54.533 53.050 0.008 0.000 0.917 214 N CB -1.208 37.286 38.487 0.012 0.000 1.130 214 N HN 0.843 nan 8.380 nan 0.000 0.591 215 Q N 0.917 120.720 119.800 0.004 0.000 2.352 215 Q HA 0.182 4.522 4.340 -0.000 0.000 0.260 215 Q C 0.232 176.238 176.000 0.009 0.000 0.976 215 Q CA -0.102 55.705 55.803 0.006 0.000 0.881 215 Q CB 0.679 29.418 28.738 0.001 0.000 1.235 215 Q HN 0.149 nan 8.270 nan 0.000 0.419 216 K N 1.885 122.295 120.400 0.018 0.000 2.258 216 K HA 0.219 4.538 4.320 -0.000 0.000 0.264 216 K C 0.224 176.833 176.600 0.015 0.000 1.007 216 K CA -0.093 56.209 56.287 0.026 0.000 0.941 216 K CB 0.395 32.922 32.500 0.045 0.000 0.966 216 K HN 0.490 nan 8.250 nan 0.000 0.480 217 L N 2.493 123.724 121.223 0.013 0.000 2.466 217 L HA 0.207 4.547 4.340 -0.000 0.000 0.257 217 L C -1.854 175.024 176.870 0.013 0.000 1.189 217 L CA -1.966 52.876 54.840 0.003 0.000 0.813 217 L CB 0.183 42.239 42.059 -0.005 0.000 1.118 217 L HN 0.313 nan 8.230 nan 0.000 0.471 218 P HA 0.084 nan 4.420 nan 0.000 0.266 218 P C -0.874 176.444 177.300 0.029 0.000 1.195 218 P CA 0.304 63.413 63.100 0.016 0.000 0.768 218 P CB 0.369 32.072 31.700 0.004 0.000 0.838 219 I N 1.861 122.458 120.570 0.045 0.000 2.353 219 I HA 0.442 4.612 4.170 -0.000 0.000 0.293 219 I C 1.307 177.458 176.117 0.057 0.000 0.992 219 I CA 0.137 61.471 61.300 0.057 0.000 1.268 219 I CB 0.934 38.981 38.000 0.078 0.000 1.387 219 I HN 0.664 nan 8.210 nan 0.000 0.478 220 G N 5.246 114.074 108.800 0.048 0.000 2.192 220 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.193 220 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.193 220 G C 0.017 174.942 174.900 0.041 0.000 0.999 220 G CA -0.745 44.383 45.100 0.048 0.000 0.659 220 G HN 0.446 nan 8.290 nan 0.000 0.503 221 L N 0.993 122.235 121.223 0.032 0.000 2.462 221 L HA 0.517 4.857 4.340 -0.000 0.000 0.272 221 L C 1.059 177.943 176.870 0.023 0.000 1.166 221 L CA 1.005 55.861 54.840 0.027 0.000 0.880 221 L CB 0.700 42.770 42.059 0.019 0.000 1.142 221 L HN 0.910 nan 8.230 nan 0.000 0.473 222 G N 2.978 111.794 108.800 0.027 0.000 2.326 222 G HA2 0.065 4.024 3.960 -0.000 0.000 0.478 222 G HA3 0.065 4.024 3.960 -0.000 0.000 0.478 222 G C -1.682 173.233 174.900 0.024 0.000 1.551 222 G CA -0.895 44.218 45.100 0.022 0.000 0.946 222 G HN 0.320 nan 8.290 nan 0.000 0.671 223 Q N 0.560 120.376 119.800 0.025 0.000 2.325 223 Q HA 0.647 4.987 4.340 -0.000 0.000 0.270 223 Q C 0.879 176.887 176.000 0.013 0.000 1.020 223 Q CA 0.347 56.166 55.803 0.027 0.000 0.785 223 Q CB 1.420 30.184 28.738 0.044 0.000 1.259 223 Q HN 2.357 nan 8.270 nan 0.000 0.452 224 G N 1.634 110.434 108.800 0.000 0.000 2.606 224 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.285 224 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.285 224 G C 0.620 175.468 174.900 -0.086 0.000 1.311 224 G CA 0.231 45.316 45.100 -0.025 0.000 0.922 224 G HN 0.596 nan 8.290 nan 0.000 0.559 225 L N -1.567 119.549 121.223 -0.179 0.000 2.270 225 L HA 0.153 4.493 4.340 -0.000 0.000 0.210 225 L C 2.048 178.570 176.870 -0.580 0.000 1.104 225 L CA 0.988 55.580 54.840 -0.414 0.000 0.804 225 L CB -0.099 41.597 42.059 -0.606 0.000 0.937 225 L HN 0.517 nan 8.230 nan 0.000 0.450 226 Y N -0.753 119.557 120.300 0.016 0.000 2.555 226 Y HA 0.417 4.967 4.550 -0.000 0.000 0.259 226 Y C 1.001 176.913 175.900 0.020 0.000 1.179 226 Y CA -0.348 57.762 58.100 0.016 0.000 1.230 226 Y CB 0.370 38.839 38.460 0.015 0.000 1.146 226 Y HN 0.006 nan 8.280 nan 0.000 0.526 227 A N -0.074 122.801 122.820 0.091 0.000 2.843 227 A HA 0.304 4.623 4.320 -0.000 0.000 0.248 227 A C 0.073 177.681 177.584 0.040 0.000 0.904 227 A CA -0.653 51.430 52.037 0.077 0.000 1.091 227 A CB -0.129 18.920 19.000 0.081 0.000 1.208 227 A HN 0.071 nan 8.150 nan 0.000 0.476 228 K N -0.234 120.177 120.400 0.018 0.000 2.319 228 K HA 0.158 4.478 4.320 -0.000 0.000 0.265 228 K C 1.154 177.764 176.600 0.017 0.000 1.000 228 K CA -0.400 55.888 56.287 0.003 0.000 0.943 228 K CB 0.838 33.328 32.500 -0.017 0.000 0.950 228 K HN 0.312 nan 8.250 nan 0.000 0.485 229 L N 2.882 124.113 121.223 0.012 0.000 2.017 229 L HA -0.218 4.122 4.340 -0.000 0.000 0.208 229 L C 1.592 178.470 176.870 0.014 0.000 1.073 229 L CA 2.064 56.913 54.840 0.015 0.000 0.745 229 L CB -0.564 41.501 42.059 0.009 0.000 0.894 229 L HN 0.810 nan 8.230 nan 0.000 0.432 230 D N -0.355 120.050 120.400 0.009 0.000 2.178 230 D HA -0.148 4.492 4.640 -0.000 0.000 0.202 230 D C 1.993 178.303 176.300 0.017 0.000 0.974 230 D CA 1.286 55.292 54.000 0.011 0.000 0.841 230 D CB -0.712 40.092 40.800 0.008 0.000 0.953 230 D HN 0.418 nan 8.370 nan 0.000 0.478 231 A N 1.023 123.855 122.820 0.020 0.000 1.877 231 A HA -0.161 4.159 4.320 -0.000 0.000 0.216 231 A C 2.145 179.750 177.584 0.035 0.000 1.186 231 A CA 1.417 53.472 52.037 0.031 0.000 0.620 231 A CB -0.322 18.702 19.000 0.041 0.000 0.822 231 A HN -0.012 nan 8.150 nan 0.000 0.443 232 K N -0.229 120.192 120.400 0.036 0.000 2.155 232 K HA 0.072 4.392 4.320 -0.000 0.000 0.203 232 K C 1.772 178.393 176.600 0.034 0.000 1.052 232 K CA 0.885 57.195 56.287 0.040 0.000 0.948 232 K CB -0.507 32.019 32.500 0.044 0.000 0.728 232 K HN 0.623 nan 8.250 nan 0.000 0.448 233 I N 0.830 121.416 120.570 0.028 0.000 2.252 233 I HA -0.242 3.928 4.170 -0.000 0.000 0.245 233 I C 2.349 178.479 176.117 0.022 0.000 1.102 233 I CA 1.070 62.384 61.300 0.024 0.000 1.385 233 I CB -0.333 37.679 38.000 0.019 0.000 1.064 233 I HN 0.020 nan 8.210 nan 0.000 0.414 234 A N 0.191 123.023 122.820 0.020 0.000 1.933 234 A HA -0.263 4.056 4.320 -0.000 0.000 0.218 234 A C 2.321 179.914 177.584 0.014 0.000 1.175 234 A CA 1.863 53.909 52.037 0.014 0.000 0.628 234 A CB -0.621 18.387 19.000 0.014 0.000 0.814 234 A HN 0.498 nan 8.150 nan 0.000 0.444 235 E N -0.061 120.153 120.200 0.023 0.000 2.051 235 E HA -0.144 4.206 4.350 -0.000 0.000 0.192 235 E C 2.171 178.787 176.600 0.027 0.000 0.991 235 E CA 1.086 57.501 56.400 0.026 0.000 0.799 235 E CB -0.252 29.469 29.700 0.034 0.000 0.748 235 E HN 0.524 nan 8.360 nan 0.000 0.449 236 A N 1.055 123.894 122.820 0.032 0.000 1.877 236 A HA -0.183 4.137 4.320 -0.000 0.000 0.216 236 A C 2.185 179.788 177.584 0.032 0.000 1.186 236 A CA 1.763 53.823 52.037 0.038 0.000 0.620 236 A CB -0.387 18.638 19.000 0.043 0.000 0.822 236 A HN 0.265 nan 8.150 nan 0.000 0.443 237 M N -1.835 117.775 119.600 0.018 0.000 2.099 237 M HA -0.041 4.439 4.480 -0.000 0.000 0.262 237 M C 2.279 178.555 176.300 -0.039 0.000 1.067 237 M CA 1.667 56.964 55.300 -0.005 0.000 1.124 237 M CB -1.282 31.310 32.600 -0.013 0.000 1.353 237 M HN 0.466 nan 8.290 nan 0.000 0.410 238 M N 0.706 120.288 119.600 -0.031 0.000 2.279 238 M HA -0.018 4.462 4.480 -0.000 0.000 0.264 238 M C 1.859 178.146 176.300 -0.021 0.000 1.062 238 M CA 1.422 56.697 55.300 -0.042 0.000 1.099 238 M CB -0.903 31.682 32.600 -0.025 0.000 1.394 238 M HN 0.291 nan 8.290 nan 0.000 0.426 239 G N -0.277 108.527 108.800 0.005 0.000 2.509 239 G HA2 -0.015 3.945 3.960 -0.000 0.000 0.218 239 G HA3 -0.015 3.945 3.960 -0.000 0.000 0.218 239 G C 0.638 175.566 174.900 0.046 0.000 1.124 239 G CA -0.165 44.953 45.100 0.029 0.000 0.776 239 G HN 0.388 nan 8.290 nan 0.000 0.547 240 L N 1.533 122.777 121.223 0.036 0.000 2.410 240 L HA 0.109 4.449 4.340 -0.000 0.000 0.273 240 L C 0.002 176.918 176.870 0.078 0.000 1.152 240 L CA -0.399 54.487 54.840 0.077 0.000 0.855 240 L CB 0.398 42.512 42.059 0.091 0.000 1.129 240 L HN 0.225 nan 8.230 nan 0.000 0.463 241 N N 3.164 121.943 118.700 0.131 0.000 2.357 241 N HA 0.048 4.788 4.740 -0.000 0.000 0.257 241 N C 0.953 176.561 175.510 0.163 0.000 1.250 241 N CA 0.772 53.903 53.050 0.136 0.000 0.862 241 N CB 0.367 38.953 38.487 0.164 0.000 1.066 241 N HN 0.928 nan 8.380 nan 0.000 0.468 242 G N 0.577 109.441 108.800 0.106 0.000 2.195 242 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.246 242 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.246 242 G C 0.098 174.996 174.900 -0.003 0.000 0.984 242 G CA -0.206 44.976 45.100 0.137 0.000 0.633 242 G HN 0.474 nan 8.290 nan 0.000 0.525 243 V N 1.578 121.391 119.914 -0.168 0.000 2.461 243 V HA 0.505 4.624 4.120 -0.000 0.000 0.275 243 V C 0.962 176.968 176.094 -0.147 0.000 1.047 243 V CA 0.169 62.263 62.300 -0.342 0.000 0.955 243 V CB 1.621 33.203 31.823 -0.401 0.000 0.988 243 V HN 0.204 nan 8.190 nan 0.000 0.471 244 K N 2.832 123.165 120.400 -0.111 0.000 2.402 244 K HA 0.556 4.875 4.320 -0.000 0.000 0.203 244 K C 0.114 176.677 176.600 -0.062 0.000 1.077 244 K CA 0.384 56.635 56.287 -0.059 0.000 1.051 244 K CB 1.510 33.992 32.500 -0.029 0.000 0.907 244 K HN 0.715 nan 8.250 nan 0.000 0.554 245 A N 0.368 123.154 122.820 -0.057 0.000 2.594 245 A HA 0.646 4.966 4.320 -0.000 0.000 0.296 245 A C -1.413 176.187 177.584 0.027 0.000 1.061 245 A CA -0.577 51.427 52.037 -0.056 0.000 0.689 245 A CB 1.563 20.447 19.000 -0.192 0.000 1.280 245 A HN -0.141 nan 8.150 nan 0.000 0.406 246 V N 1.363 121.288 119.914 0.020 0.000 2.760 246 V HA 0.602 4.721 4.120 -0.000 0.000 0.309 246 V C -0.571 175.556 176.094 0.056 0.000 1.077 246 V CA -0.531 61.801 62.300 0.052 0.000 0.910 246 V CB 1.907 33.737 31.823 0.013 0.000 1.008 246 V HN 0.965 nan 8.190 nan 0.000 0.424 247 E N 4.228 124.481 120.200 0.088 0.000 2.288 247 E HA 0.627 4.977 4.350 -0.000 0.000 0.268 247 E C -1.551 175.084 176.600 0.059 0.000 0.885 247 E CA -0.904 55.541 56.400 0.076 0.000 0.767 247 E CB 2.899 32.668 29.700 0.116 0.000 1.220 247 E HN 0.349 nan 8.360 nan 0.000 0.427 248 I N 2.280 122.880 120.570 0.050 0.000 2.406 248 I HA 0.342 4.512 4.170 -0.000 0.000 0.290 248 I C 1.089 177.236 176.117 0.050 0.000 0.999 248 I CA 0.190 61.514 61.300 0.040 0.000 1.124 248 I CB 0.361 38.380 38.000 0.030 0.000 1.289 248 I HN 0.893 nan 8.210 nan 0.000 0.441 249 G N 6.809 115.630 108.800 0.035 0.000 2.611 249 G HA2 -0.413 3.547 3.960 -0.000 0.000 0.301 249 G HA3 -0.413 3.547 3.960 -0.000 0.000 0.301 249 G C 1.006 175.944 174.900 0.062 0.000 1.233 249 G CA 0.811 45.931 45.100 0.033 0.000 0.993 249 G HN 0.628 nan 8.290 nan 0.000 0.553 250 K N 1.957 122.405 120.400 0.080 0.000 2.281 250 K HA 0.182 4.502 4.320 -0.000 0.000 0.203 250 K C 2.185 178.858 176.600 0.122 0.000 1.046 250 K CA 2.381 58.735 56.287 0.112 0.000 0.938 250 K CB -1.044 31.556 32.500 0.167 0.000 0.737 250 K HN 2.229 nan 8.250 nan 0.000 0.458 251 G N -0.355 108.515 108.800 0.117 0.000 2.651 251 G HA2 -0.431 3.529 3.960 -0.000 0.000 0.315 251 G HA3 -0.431 3.529 3.960 -0.000 0.000 0.315 251 G C 1.063 176.004 174.900 0.068 0.000 1.258 251 G CA 1.816 46.968 45.100 0.088 0.000 1.002 251 G HN 0.673 nan 8.290 nan 0.000 0.551 252 V N -1.638 118.306 119.914 0.049 0.000 2.594 252 V HA -0.017 4.103 4.120 -0.000 0.000 0.253 252 V C 2.244 178.360 176.094 0.037 0.000 1.069 252 V CA 3.026 65.340 62.300 0.023 0.000 1.082 252 V CB -0.720 31.101 31.823 -0.004 0.000 0.680 252 V HN 0.719 nan 8.190 nan 0.000 0.469 253 E N 0.966 121.204 120.200 0.063 0.000 2.347 253 E HA -0.084 4.266 4.350 -0.000 0.000 0.196 253 E C 2.341 178.993 176.600 0.086 0.000 1.008 253 E CA 1.065 57.507 56.400 0.070 0.000 0.852 253 E CB -0.148 29.601 29.700 0.081 0.000 0.783 253 E HN 0.724 nan 8.360 nan 0.000 0.505 254 S N 1.020 116.782 115.700 0.104 0.000 2.383 254 S HA -0.161 4.309 4.470 -0.000 0.000 0.229 254 S C 2.126 176.725 174.600 -0.002 0.000 1.030 254 S CA 1.428 59.696 58.200 0.112 0.000 1.002 254 S CB -0.198 63.045 63.200 0.072 0.000 0.829 254 S HN 0.367 nan 8.310 nan 0.000 0.467 255 S N 1.323 117.015 115.700 -0.014 0.000 2.547 255 S HA 0.120 4.590 4.470 -0.000 0.000 0.235 255 S C 1.329 175.924 174.600 -0.010 0.000 0.980 255 S CA 0.514 58.695 58.200 -0.032 0.000 0.941 255 S CB -0.481 62.703 63.200 -0.027 0.000 0.763 255 S HN 0.449 nan 8.310 nan 0.000 0.532 256 L N -0.174 121.058 121.223 0.015 0.000 2.607 256 L HA 0.373 4.712 4.340 -0.000 0.000 0.228 256 L C -0.242 176.648 176.870 0.034 0.000 1.123 256 L CA -0.193 54.661 54.840 0.023 0.000 0.890 256 L CB -0.048 42.029 42.059 0.030 0.000 1.103 256 L HN 0.221 nan 8.230 nan 0.000 0.468 257 L N -0.193 121.059 121.223 0.048 0.000 2.352 257 L HA 0.371 4.711 4.340 -0.000 0.000 0.269 257 L C 0.257 177.157 176.870 0.050 0.000 1.034 257 L CA -0.212 54.671 54.840 0.072 0.000 0.806 257 L CB 1.123 43.272 42.059 0.150 0.000 1.244 257 L HN -0.066 nan 8.230 nan 0.000 0.447 258 K N 0.022 120.458 120.400 0.060 0.000 2.090 258 K HA 0.393 4.713 4.320 -0.000 0.000 0.249 258 K C 1.040 177.684 176.600 0.073 0.000 0.995 258 K CA -0.038 56.276 56.287 0.045 0.000 0.914 258 K CB 0.813 33.336 32.500 0.039 0.000 1.057 258 K HN 0.740 nan 8.250 nan 0.000 0.462 259 G N 0.558 109.390 108.800 0.054 0.000 2.469 259 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.219 259 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.219 259 G C 1.463 176.427 174.900 0.107 0.000 1.150 259 G CA 1.437 46.585 45.100 0.080 0.000 0.763 259 G HN 0.654 nan 8.290 nan 0.000 0.561 260 S N 0.373 116.118 115.700 0.075 0.000 2.419 260 S HA -0.035 4.434 4.470 -0.000 0.000 0.233 260 S C 1.905 176.548 174.600 0.072 0.000 1.016 260 S CA 1.576 59.815 58.200 0.065 0.000 0.974 260 S CB -0.158 63.069 63.200 0.045 0.000 0.786 260 S HN 0.625 nan 8.310 nan 0.000 0.492 261 E N -0.566 119.688 120.200 0.089 0.000 2.190 261 E HA 0.057 4.406 4.350 -0.000 0.000 0.191 261 E C 1.676 178.340 176.600 0.108 0.000 0.978 261 E CA 0.663 57.114 56.400 0.084 0.000 0.839 261 E CB -0.179 29.570 29.700 0.081 0.000 0.787 261 E HN 0.696 nan 8.360 nan 0.000 0.473 262 Y N 1.899 122.213 120.300 0.024 0.000 2.230 262 Y HA 0.062 4.612 4.550 -0.000 0.000 0.294 262 Y C 0.288 176.207 175.900 0.031 0.000 1.120 262 Y CA 0.284 58.399 58.100 0.024 0.000 1.129 262 Y CB 0.120 38.591 38.460 0.018 0.000 1.040 262 Y HN -0.178 nan 8.280 nan 0.000 0.519 263 N N 3.087 121.927 118.700 0.234 0.000 2.217 263 N HA -0.108 4.632 4.740 -0.000 0.000 0.268 263 N C -1.266 174.260 175.510 0.028 0.000 1.290 263 N CA 0.768 53.908 53.050 0.151 0.000 0.831 263 N CB -0.057 38.519 38.487 0.149 0.000 1.057 263 N HN 0.264 nan 8.380 nan 0.000 0.481 264 D N 2.651 123.064 120.400 0.021 0.000 2.316 264 D HA 0.170 4.810 4.640 -0.000 0.000 0.245 264 D C 0.736 177.147 176.300 0.184 0.000 1.171 264 D CA -0.224 53.821 54.000 0.076 0.000 0.856 264 D CB 0.903 41.751 40.800 0.079 0.000 1.090 264 D HN 0.278 nan 8.370 nan 0.000 0.476 265 L N 1.537 122.826 121.223 0.109 0.000 2.475 265 L HA 0.407 4.747 4.340 -0.000 0.000 0.253 265 L C 0.681 177.558 176.870 0.011 0.000 1.198 265 L CA -0.368 54.508 54.840 0.060 0.000 0.814 265 L CB 0.416 42.491 42.059 0.027 0.000 1.134 265 L HN 0.174 nan 8.230 nan 0.000 0.478 266 M N 0.756 120.297 119.600 -0.098 0.000 2.572 266 M HA 0.344 4.824 4.480 -0.000 0.000 0.299 266 M C -1.430 174.775 176.300 -0.158 0.000 1.205 266 M CA -0.719 54.433 55.300 -0.248 0.000 0.876 266 M CB 2.432 34.769 32.600 -0.437 0.000 1.728 266 M HN 0.626 nan 8.290 nan 0.000 0.458 267 D N -0.276 120.028 120.400 -0.160 0.000 2.714 267 D HA 0.188 4.828 4.640 -0.000 0.000 0.278 267 D C 0.218 176.450 176.300 -0.113 0.000 1.102 267 D CA -0.578 53.361 54.000 -0.101 0.000 1.108 267 D CB 0.744 41.507 40.800 -0.060 0.000 1.444 267 D HN 0.667 nan 8.370 nan 0.000 0.568 268 Q N -0.414 119.341 119.800 -0.075 0.000 2.152 268 Q HA -0.172 4.167 4.340 -0.000 0.000 0.206 268 Q C 1.484 177.446 176.000 -0.063 0.000 0.985 268 Q CA 1.693 57.456 55.803 -0.066 0.000 0.863 268 Q CB 0.053 28.766 28.738 -0.042 0.000 0.904 268 Q HN 0.393 nan 8.270 nan 0.000 0.422 269 K N -1.131 119.238 120.400 -0.051 0.000 2.217 269 K HA 0.062 4.382 4.320 -0.000 0.000 0.202 269 K C 0.690 177.269 176.600 -0.037 0.000 1.051 269 K CA 0.639 56.907 56.287 -0.032 0.000 0.952 269 K CB 0.531 33.022 32.500 -0.014 0.000 0.736 269 K HN 0.343 nan 8.250 nan 0.000 0.453 270 G N -0.175 108.572 108.800 -0.087 0.000 2.356 270 G HA2 0.061 4.021 3.960 -0.000 0.000 0.266 270 G HA3 0.061 4.021 3.960 -0.000 0.000 0.266 270 G C -1.564 173.210 174.900 -0.209 0.000 1.312 270 G CA -1.108 43.922 45.100 -0.117 0.000 0.922 270 G HN -0.026 nan 8.290 nan 0.000 0.480 271 F N 0.875 120.821 119.950 -0.006 0.000 2.418 271 F HA 0.494 5.021 4.527 -0.000 0.000 0.341 271 F C 1.811 177.603 175.800 -0.013 0.000 1.120 271 F CA -0.401 57.592 58.000 -0.011 0.000 1.232 271 F CB 1.063 40.053 39.000 -0.016 0.000 1.175 271 F HN 0.238 nan 8.300 nan 0.000 0.569 272 L N 1.050 122.353 121.223 0.132 0.000 2.509 272 L HA 0.090 4.430 4.340 -0.000 0.000 0.222 272 L C 0.462 177.374 176.870 0.069 0.000 1.123 272 L CA 0.323 55.206 54.840 0.071 0.000 0.856 272 L CB -0.505 41.575 42.059 0.035 0.000 0.985 272 L HN 0.710 nan 8.230 nan 0.000 0.456 273 S N -2.393 113.360 115.700 0.089 0.000 2.625 273 S HA 0.362 4.832 4.470 -0.000 0.000 0.271 273 S C -0.591 174.010 174.600 0.002 0.000 1.161 273 S CA -0.828 57.390 58.200 0.030 0.000 0.820 273 S CB 2.021 65.216 63.200 -0.008 0.000 1.137 273 S HN -0.009 nan 8.310 nan 0.000 0.470 274 N N -0.704 117.965 118.700 -0.051 0.000 2.642 274 N HA 0.351 5.091 4.740 -0.000 0.000 0.308 274 N C 0.480 175.904 175.510 -0.144 0.000 1.914 274 N CA -0.385 52.602 53.050 -0.105 0.000 0.893 274 N CB 0.154 38.604 38.487 -0.062 0.000 1.322 274 N HN 0.559 nan 8.380 nan 0.000 0.490 275 R N -0.884 119.470 120.500 -0.244 0.000 2.148 275 R HA 0.106 4.445 4.340 -0.000 0.000 0.227 275 R C 1.546 177.689 176.300 -0.261 0.000 1.103 275 R CA 1.025 56.927 56.100 -0.330 0.000 0.983 275 R CB 0.021 29.881 30.300 -0.733 0.000 0.874 275 R HN 0.117 nan 8.270 nan 0.000 0.451 276 S N -0.443 115.104 115.700 -0.255 0.000 2.474 276 S HA 0.003 4.472 4.470 -0.000 0.000 0.235 276 S C 1.345 175.906 174.600 -0.065 0.000 0.997 276 S CA 1.009 59.149 58.200 -0.100 0.000 0.949 276 S CB -0.015 63.083 63.200 -0.171 0.000 0.766 276 S HN 0.671 nan 8.310 nan 0.000 0.517 277 G N 0.455 109.205 108.800 -0.085 0.000 2.160 277 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.251 277 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.251 277 G C 0.915 175.775 174.900 -0.067 0.000 1.008 277 G CA 0.419 45.489 45.100 -0.050 0.000 0.724 277 G HN 1.366 nan 8.290 nan 0.000 0.514 278 G N -3.209 105.521 108.800 -0.118 0.000 2.176 278 G HA2 0.016 3.975 3.960 -0.000 0.000 0.253 278 G HA3 0.016 3.975 3.960 -0.000 0.000 0.253 278 G C 0.281 175.117 174.900 -0.107 0.000 0.979 278 G CA 0.590 45.619 45.100 -0.119 0.000 0.641 278 G HN 1.772 nan 8.290 nan 0.000 0.530 279 V N 0.710 120.568 119.914 -0.092 0.000 2.483 279 V HA 0.785 4.905 4.120 -0.000 0.000 0.297 279 V C -0.443 175.612 176.094 -0.066 0.000 1.027 279 V CA -0.807 61.456 62.300 -0.062 0.000 0.855 279 V CB 1.769 33.575 31.823 -0.027 0.000 0.995 279 V HN 0.489 nan 8.190 nan 0.000 0.424 280 L N 4.199 125.385 121.223 -0.063 0.000 2.406 280 L HA 0.850 5.190 4.340 -0.000 0.000 0.272 280 L C 0.669 177.535 176.870 -0.007 0.000 0.980 280 L CA 1.070 55.885 54.840 -0.041 0.000 0.831 280 L CB 1.598 43.607 42.059 -0.082 0.000 1.253 280 L HN 0.918 nan 8.230 nan 0.000 0.406 281 G N 3.080 111.881 108.800 0.002 0.000 2.153 281 G HA2 -0.026 3.934 3.960 -0.000 0.000 0.252 281 G HA3 -0.026 3.934 3.960 -0.000 0.000 0.252 281 G C 1.020 175.912 174.900 -0.014 0.000 0.994 281 G CA 0.577 45.676 45.100 -0.002 0.000 0.698 281 G HN 2.107 nan 8.290 nan 0.000 0.521 282 G N -1.918 106.874 108.800 -0.013 0.000 2.141 282 G HA2 -0.152 3.807 3.960 -0.000 0.000 0.242 282 G HA3 -0.152 3.807 3.960 -0.000 0.000 0.242 282 G C 0.140 175.035 174.900 -0.009 0.000 0.982 282 G CA 1.056 46.147 45.100 -0.015 0.000 0.662 282 G HN 1.234 nan 8.290 nan 0.000 0.527 283 M N 0.972 120.568 119.600 -0.007 0.000 2.572 283 M HA 0.512 4.992 4.480 -0.000 0.000 0.299 283 M C 0.664 176.959 176.300 -0.008 0.000 1.205 283 M CA -0.518 54.782 55.300 0.000 0.000 0.876 283 M CB 2.315 34.921 32.600 0.011 0.000 1.728 283 M HN 0.461 nan 8.290 nan 0.000 0.458 284 S N 0.977 116.675 115.700 -0.003 0.000 2.549 284 S HA 0.079 4.549 4.470 -0.000 0.000 0.286 284 S C 0.394 174.989 174.600 -0.009 0.000 1.314 284 S CA -0.295 57.897 58.200 -0.014 0.000 1.062 284 S CB 0.131 63.329 63.200 -0.003 0.000 0.865 284 S HN 0.834 nan 8.310 nan 0.000 0.498 285 N N 1.880 120.551 118.700 -0.049 0.000 2.230 285 N HA 0.221 4.961 4.740 -0.000 0.000 0.202 285 N C 1.157 176.707 175.510 0.066 0.000 1.119 285 N CA 0.341 53.377 53.050 -0.022 0.000 0.851 285 N CB -0.031 38.290 38.487 -0.277 0.000 0.990 285 N HN 1.150 nan 8.380 nan 0.000 0.497 286 G N -0.445 108.374 108.800 0.031 0.000 2.254 286 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.225 286 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.225 286 G C -0.085 174.838 174.900 0.039 0.000 1.003 286 G CA 0.040 45.176 45.100 0.059 0.000 0.622 286 G HN 0.374 nan 8.290 nan 0.000 0.507 287 E N 1.336 121.537 120.200 0.002 0.000 2.351 287 E HA 0.398 4.747 4.350 -0.000 0.000 0.255 287 E C 0.524 177.105 176.600 -0.031 0.000 1.188 287 E CA -0.441 55.953 56.400 -0.010 0.000 0.940 287 E CB 0.318 29.983 29.700 -0.058 0.000 1.094 287 E HN 0.619 nan 8.360 nan 0.000 0.474 288 E N 0.551 120.735 120.200 -0.028 0.000 2.414 288 E HA 0.090 4.439 4.350 -0.000 0.000 0.263 288 E C -0.124 176.449 176.600 -0.044 0.000 1.000 288 E CA 0.124 56.502 56.400 -0.037 0.000 0.914 288 E CB 0.425 30.106 29.700 -0.032 0.000 0.948 288 E HN 0.259 nan 8.360 nan 0.000 0.444 289 I N 4.212 124.754 120.570 -0.046 0.000 2.352 289 I HA 0.092 4.262 4.170 -0.000 0.000 0.290 289 I C -0.172 175.926 176.117 -0.032 0.000 1.036 289 I CA -0.261 61.016 61.300 -0.039 0.000 1.336 289 I CB 0.445 38.425 38.000 -0.033 0.000 1.407 289 I HN 0.266 nan 8.210 nan 0.000 0.497 290 I N 7.974 128.531 120.570 -0.021 0.000 2.382 290 I HA 0.399 4.569 4.170 -0.000 0.000 0.286 290 I C -0.243 175.875 176.117 0.002 0.000 1.002 290 I CA -0.569 60.725 61.300 -0.008 0.000 1.135 290 I CB 1.483 39.483 38.000 -0.000 0.000 1.288 290 I HN 0.136 nan 8.210 nan 0.000 0.448 291 V N 7.154 127.071 119.914 0.005 0.000 2.656 291 V HA 0.540 4.660 4.120 -0.000 0.000 0.307 291 V C -0.009 176.094 176.094 0.016 0.000 1.051 291 V CA -0.851 61.459 62.300 0.016 0.000 0.893 291 V CB 2.649 34.483 31.823 0.018 0.000 0.999 291 V HN 0.623 nan 8.190 nan 0.000 0.426 292 R N 2.489 123.007 120.500 0.030 0.000 2.437 292 R HA 0.788 5.128 4.340 -0.000 0.000 0.310 292 R C -1.529 174.790 176.300 0.031 0.000 0.955 292 R CA -0.623 55.483 56.100 0.011 0.000 0.851 292 R CB 2.345 32.667 30.300 0.037 0.000 1.161 292 R HN 0.540 nan 8.270 nan 0.000 0.446 293 V N 3.659 123.559 119.914 -0.023 0.000 2.444 293 V HA 0.252 4.372 4.120 -0.000 0.000 0.294 293 V C -0.810 175.219 176.094 -0.109 0.000 1.022 293 V CA -0.970 61.309 62.300 -0.034 0.000 0.850 293 V CB 1.456 33.258 31.823 -0.034 0.000 0.992 293 V HN 0.730 nan 8.190 nan 0.000 0.426 294 H N 4.541 123.545 119.070 -0.110 0.000 2.552 294 H HA 0.588 5.144 4.556 -0.000 0.000 0.311 294 H C -0.834 174.400 175.328 -0.156 0.000 1.071 294 H CA -0.283 55.746 56.048 -0.031 0.000 1.307 294 H CB 0.705 30.460 29.762 -0.011 0.000 1.416 294 H HN 0.491 nan 8.280 nan 0.000 0.464 295 F N 2.442 122.452 119.950 0.101 0.000 2.421 295 F HA 0.273 4.800 4.527 -0.000 0.000 0.337 295 F C 0.762 176.601 175.800 0.066 0.000 1.105 295 F CA -1.105 56.938 58.000 0.072 0.000 1.049 295 F CB 1.136 40.165 39.000 0.049 0.000 1.139 295 F HN 0.449 nan 8.300 nan 0.000 0.479 296 K N 3.652 124.176 120.400 0.206 0.000 2.120 296 K HA 0.435 4.755 4.320 -0.000 0.000 0.245 296 K C -2.751 173.932 176.600 0.139 0.000 1.024 296 K CA -1.540 54.825 56.287 0.130 0.000 0.906 296 K CB 0.123 32.665 32.500 0.070 0.000 1.051 296 K HN 0.233 nan 8.250 nan 0.000 0.491 297 P HA -0.021 nan 4.420 nan 0.000 0.272 297 P C -0.586 176.747 177.300 0.055 0.000 1.223 297 P CA -0.184 62.959 63.100 0.071 0.000 0.784 297 P CB 0.287 32.019 31.700 0.052 0.000 0.923 298 T N 4.458 119.044 114.554 0.053 0.000 2.866 298 T HA 0.011 4.361 4.350 -0.000 0.000 0.293 298 T C -1.388 173.310 174.700 -0.004 0.000 1.005 298 T CA -0.164 61.960 62.100 0.040 0.000 1.162 298 T CB -0.596 68.312 68.868 0.067 0.000 0.968 298 T HN 0.381 nan 8.240 nan 0.000 0.530 299 P HA -0.034 nan 4.420 nan 0.000 0.214 299 P C 0.383 177.648 177.300 -0.059 0.000 1.163 299 P CA 0.747 63.733 63.100 -0.190 0.000 0.883 299 P CB 0.186 31.492 31.700 -0.657 0.000 0.788 300 S N 0.739 116.450 115.700 0.018 0.000 2.481 300 S HA 0.320 4.790 4.470 -0.000 0.000 0.276 300 S C 0.460 174.875 174.600 -0.308 0.000 1.247 300 S CA -0.094 58.022 58.200 -0.140 0.000 1.053 300 S CB -0.809 62.215 63.200 -0.294 0.000 0.925 300 S HN 0.049 nan 8.310 nan 0.000 0.491 301 I N -0.214 120.230 120.570 -0.209 0.000 2.686 301 I HA 0.481 4.651 4.170 -0.000 0.000 0.295 301 I C -0.625 175.596 176.117 0.172 0.000 1.114 301 I CA -1.061 60.263 61.300 0.040 0.000 1.038 301 I CB 1.737 39.793 38.000 0.094 0.000 1.238 301 I HN 0.546 nan 8.210 nan 0.000 0.420 302 F N 4.914 124.971 119.950 0.179 0.000 2.662 302 F HA 0.351 4.878 4.527 -0.000 0.000 0.365 302 F C -0.300 175.498 175.800 -0.004 0.000 1.222 302 F CA -0.045 58.005 58.000 0.084 0.000 1.315 302 F CB 0.031 39.034 39.000 0.005 0.000 1.711 302 F HN 0.624 nan 8.300 nan 0.000 0.651 303 Q N 4.243 124.178 119.800 0.226 0.000 2.377 303 Q HA 0.308 4.647 4.340 -0.000 0.000 0.279 303 Q C -2.582 173.459 176.000 0.069 0.000 1.049 303 Q CA -2.211 53.637 55.803 0.075 0.000 0.825 303 Q CB 2.739 31.516 28.738 0.064 0.000 1.401 303 Q HN 0.201 nan 8.270 nan 0.000 0.404 304 P HA -0.033 nan 4.420 nan 0.000 0.271 304 P C -1.281 176.031 177.300 0.019 0.000 1.220 304 P CA 0.227 63.342 63.100 0.025 0.000 0.768 304 P CB 0.678 32.383 31.700 0.008 0.000 0.848 305 Q N 2.399 122.209 119.800 0.016 0.000 2.323 305 Q HA 0.376 4.716 4.340 -0.000 0.000 0.271 305 Q C -0.182 175.821 176.000 0.005 0.000 1.048 305 Q CA -0.868 54.941 55.803 0.011 0.000 0.792 305 Q CB 2.593 31.340 28.738 0.015 0.000 1.280 305 Q HN 0.371 nan 8.270 nan 0.000 0.441 306 R N 1.199 121.700 120.500 0.002 0.000 2.389 306 R HA 0.391 4.731 4.340 -0.000 0.000 0.295 306 R C -0.012 176.289 176.300 0.002 0.000 1.075 306 R CA 0.197 56.297 56.100 0.000 0.000 1.005 306 R CB 1.096 31.395 30.300 -0.002 0.000 0.987 306 R HN 0.616 nan 8.270 nan 0.000 0.452 307 T N 1.938 116.496 114.554 0.007 0.000 2.630 307 T HA 0.625 4.975 4.350 -0.000 0.000 0.300 307 T C -1.312 173.409 174.700 0.034 0.000 1.261 307 T CA -0.734 61.381 62.100 0.025 0.000 1.060 307 T CB 1.060 69.952 68.868 0.041 0.000 1.670 307 T HN 0.611 nan 8.240 nan 0.000 0.473 308 I N 0.150 120.770 120.570 0.082 0.000 3.042 308 I HA 0.806 4.976 4.170 -0.000 0.000 0.310 308 I C -1.146 174.943 176.117 -0.046 0.000 1.117 308 I CA -1.170 60.170 61.300 0.067 0.000 1.003 308 I CB 2.257 40.346 38.000 0.149 0.000 1.228 308 I HN 0.699 nan 8.210 nan 0.000 0.443 309 D N 2.867 123.182 120.400 -0.140 0.000 2.478 309 D HA 0.259 4.899 4.640 -0.000 0.000 0.263 309 D C 1.211 177.232 176.300 -0.465 0.000 1.153 309 D CA -0.726 53.051 54.000 -0.371 0.000 1.038 309 D CB 1.030 41.693 40.800 -0.229 0.000 1.120 309 D HN 0.775 nan 8.370 nan 0.000 0.564 310 I N -2.990 117.201 120.570 -0.631 0.000 2.850 310 I HA -0.130 4.039 4.170 -0.000 0.000 0.266 310 I C 0.601 176.633 176.117 -0.142 0.000 1.257 310 I CA 0.868 61.843 61.300 -0.541 0.000 1.465 310 I CB -0.551 37.131 38.000 -0.531 0.000 1.091 310 I HN 0.092 nan 8.210 nan 0.000 0.467 311 N N 1.417 120.068 118.700 -0.081 0.000 2.336 311 N HA 0.116 4.855 4.740 -0.000 0.000 0.189 311 N C 1.489 177.035 175.510 0.060 0.000 1.113 311 N CA 1.038 54.096 53.050 0.012 0.000 0.858 311 N CB 0.951 39.435 38.487 -0.004 0.000 0.970 311 N HN 0.654 nan 8.380 nan 0.000 0.471 312 G N 0.804 109.652 108.800 0.081 0.000 2.175 312 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.244 312 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.244 312 G C -0.166 174.781 174.900 0.079 0.000 0.982 312 G CA -0.322 44.855 45.100 0.129 0.000 0.641 312 G HN 0.391 nan 8.290 nan 0.000 0.527 313 N N 0.902 119.622 118.700 0.035 0.000 2.498 313 N HA 0.445 5.185 4.740 -0.000 0.000 0.287 313 N C -0.037 175.479 175.510 0.010 0.000 1.097 313 N CA -0.540 52.521 53.050 0.019 0.000 0.973 313 N CB 0.788 39.277 38.487 0.002 0.000 1.153 313 N HN 0.397 nan 8.380 nan 0.000 0.472 314 E N 1.078 121.286 120.200 0.013 0.000 2.392 314 E HA 0.178 4.528 4.350 -0.000 0.000 0.264 314 E C -0.391 176.205 176.600 -0.007 0.000 1.024 314 E CA -0.102 56.302 56.400 0.007 0.000 0.903 314 E CB 0.348 30.053 29.700 0.008 0.000 0.963 314 E HN 0.573 nan 8.360 nan 0.000 0.432 315 C N 0.270 119.562 119.300 -0.012 0.000 3.320 315 C HA 0.503 4.962 4.460 -0.000 0.000 0.335 315 C C -0.680 174.300 174.990 -0.018 0.000 1.430 315 C CA -1.119 57.886 59.018 -0.022 0.000 1.271 315 C CB 1.162 28.877 27.740 -0.041 0.000 1.609 315 C HN 0.875 nan 8.230 nan 0.000 0.457 316 E N 0.154 120.343 120.200 -0.019 0.000 2.174 316 E HA 0.472 4.822 4.350 -0.000 0.000 0.282 316 E C -0.875 175.714 176.600 -0.019 0.000 0.992 316 E CA -0.260 56.133 56.400 -0.012 0.000 0.803 316 E CB 1.343 31.040 29.700 -0.006 0.000 1.090 316 E HN 0.875 nan 8.360 nan 0.000 0.396 317 C N 7.166 126.457 119.300 -0.014 0.000 2.255 317 C HA 0.489 4.949 4.460 -0.000 0.000 0.326 317 C C -0.849 174.139 174.990 -0.004 0.000 1.258 317 C CA -0.691 58.313 59.018 -0.023 0.000 1.676 317 C CB -0.459 27.269 27.740 -0.020 0.000 2.314 317 C HN 0.644 nan 8.230 nan 0.000 0.509 318 L N 8.476 129.695 121.223 -0.006 0.000 2.442 318 L HA 0.456 4.796 4.340 -0.000 0.000 0.261 318 L C -0.842 176.024 176.870 -0.006 0.000 1.000 318 L CA -0.181 54.689 54.840 0.049 0.000 0.882 318 L CB 1.187 43.295 42.059 0.082 0.000 1.207 318 L HN 0.743 nan 8.230 nan 0.000 0.443 319 L N 4.903 126.109 121.223 -0.028 0.000 2.401 319 L HA 0.218 4.558 4.340 -0.000 0.000 0.283 319 L C 0.403 177.121 176.870 -0.254 0.000 1.151 319 L CA -0.492 54.251 54.840 -0.163 0.000 0.942 319 L CB 0.066 41.980 42.059 -0.241 0.000 1.283 319 L HN 0.460 nan 8.230 nan 0.000 0.442 320 K N 2.215 122.296 120.400 -0.532 0.000 2.276 320 K HA 0.624 4.943 4.320 -0.000 0.000 0.259 320 K C 0.697 176.767 176.600 -0.883 0.000 1.001 320 K CA 0.451 56.026 56.287 -1.187 0.000 0.927 320 K CB 0.512 32.623 32.500 -0.649 0.000 0.969 320 K HN 0.668 nan 8.250 nan 0.000 0.490 321 G N 0.274 108.474 108.800 -1.000 0.000 2.712 321 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.683 321 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.683 321 G C -1.229 173.350 174.900 -0.536 0.000 1.320 321 G CA -0.927 43.876 45.100 -0.496 0.000 0.847 321 G HN 0.409 nan 8.290 nan 0.000 0.553 322 R N 0.629 120.940 120.500 -0.314 0.000 2.531 322 R HA 0.736 5.076 4.340 -0.000 0.000 0.273 322 R C 0.415 176.473 176.300 -0.403 0.000 1.070 322 R CA -0.191 55.779 56.100 -0.217 0.000 1.112 322 R CB 0.575 30.850 30.300 -0.042 0.000 1.049 322 R HN 0.667 nan 8.270 nan 0.000 0.508 323 H N -0.777 118.389 119.070 0.159 0.000 2.946 323 H HA 0.148 4.703 4.556 -0.000 0.000 0.365 323 H C -0.992 174.406 175.328 0.116 0.000 1.197 323 H CA -0.954 55.194 56.048 0.166 0.000 1.131 323 H CB 1.669 31.541 29.762 0.183 0.000 1.849 323 H HN 0.501 nan 8.280 nan 0.000 0.555 324 D N 3.223 123.764 120.400 0.234 0.000 2.363 324 D HA 0.006 4.646 4.640 -0.000 0.000 0.263 324 D C -1.377 174.996 176.300 0.122 0.000 1.258 324 D CA -1.382 52.695 54.000 0.129 0.000 0.907 324 D CB 1.004 41.862 40.800 0.097 0.000 1.107 324 D HN 0.249 nan 8.370 nan 0.000 0.495 325 P HA -0.026 nan 4.420 nan 0.000 0.226 325 P C 0.450 177.777 177.300 0.044 0.000 1.153 325 P CA 0.184 63.330 63.100 0.076 0.000 0.777 325 P CB 0.343 32.077 31.700 0.057 0.000 0.794 326 C N 1.327 120.637 119.300 0.017 0.000 3.220 326 C HA 0.302 4.762 4.460 -0.000 0.000 0.352 326 C C 1.855 176.809 174.990 -0.061 0.000 1.031 326 C CA -0.863 58.147 59.018 -0.013 0.000 1.338 326 C CB -1.385 26.338 27.740 -0.028 0.000 1.763 326 C HN 0.259 nan 8.230 nan 0.000 0.548 327 I N 2.664 123.202 120.570 -0.052 0.000 2.700 327 I HA 0.041 4.211 4.170 -0.000 0.000 0.261 327 I C 1.978 177.854 176.117 -0.401 0.000 1.219 327 I CA 1.905 63.136 61.300 -0.116 0.000 1.463 327 I CB -0.386 37.611 38.000 -0.005 0.000 1.092 327 I HN 0.586 nan 8.210 nan 0.000 0.452 328 A N 2.250 124.771 122.820 -0.499 0.000 1.972 328 A HA -0.089 4.231 4.320 -0.000 0.000 0.219 328 A C 2.279 179.549 177.584 -0.523 0.000 1.169 328 A CA 1.622 53.092 52.037 -0.944 0.000 0.635 328 A CB -0.723 18.059 19.000 -0.363 0.000 0.810 328 A HN 0.556 nan 8.150 nan 0.000 0.446 329 I N -0.996 119.425 120.570 -0.247 0.000 2.113 329 I HA -0.287 3.883 4.170 -0.000 0.000 0.238 329 I C 2.783 178.927 176.117 0.045 0.000 1.070 329 I CA 1.705 62.951 61.300 -0.090 0.000 1.332 329 I CB -0.397 37.499 38.000 -0.173 0.000 1.044 329 I HN 0.260 nan 8.210 nan 0.000 0.402 330 R N 0.674 121.162 120.500 -0.020 0.000 2.115 330 R HA -0.071 4.268 4.340 -0.000 0.000 0.230 330 R C 2.425 178.734 176.300 0.015 0.000 1.111 330 R CA 1.216 57.360 56.100 0.073 0.000 0.976 330 R CB -0.647 29.674 30.300 0.036 0.000 0.870 330 R HN 0.478 nan 8.270 nan 0.000 0.445 331 G N 0.845 109.540 108.800 -0.174 0.000 2.442 331 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.219 331 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.219 331 G C 1.504 176.425 174.900 0.034 0.000 1.141 331 G CA 1.131 46.138 45.100 -0.154 0.000 0.763 331 G HN 0.460 nan 8.290 nan 0.000 0.554 332 S N 0.417 116.101 115.700 -0.026 0.000 2.374 332 S HA -0.164 4.306 4.470 -0.000 0.000 0.227 332 S C 2.260 176.889 174.600 0.047 0.000 1.037 332 S CA 1.634 59.881 58.200 0.078 0.000 1.024 332 S CB -0.663 62.588 63.200 0.086 0.000 0.861 332 S HN 0.137 nan 8.310 nan 0.000 0.456 333 V N 1.752 121.672 119.914 0.010 0.000 2.358 333 V HA -0.115 4.005 4.120 -0.000 0.000 0.246 333 V C 2.683 178.782 176.094 0.009 0.000 1.047 333 V CA 1.589 63.862 62.300 -0.046 0.000 1.035 333 V CB -0.806 30.979 31.823 -0.063 0.000 0.658 333 V HN 0.488 nan 8.190 nan 0.000 0.452 334 V N -1.129 118.821 119.914 0.060 0.000 2.358 334 V HA -0.270 3.849 4.120 -0.000 0.000 0.246 334 V C 2.520 178.668 176.094 0.091 0.000 1.047 334 V CA 2.059 64.408 62.300 0.081 0.000 1.035 334 V CB -0.890 31.006 31.823 0.120 0.000 0.658 334 V HN 0.627 nan 8.190 nan 0.000 0.452 335 C N -0.160 119.216 119.300 0.126 0.000 2.425 335 C HA -0.171 4.288 4.460 -0.000 0.000 0.277 335 C C 2.775 177.802 174.990 0.062 0.000 1.280 335 C CA 1.387 60.474 59.018 0.115 0.000 1.744 335 C CB -0.865 26.972 27.740 0.162 0.000 1.989 335 C HN 0.693 nan 8.230 nan 0.000 0.491 336 E N 0.902 121.125 120.200 0.038 0.000 2.077 336 E HA -0.178 4.172 4.350 -0.000 0.000 0.193 336 E C 2.121 178.719 176.600 -0.003 0.000 0.989 336 E CA 1.507 57.909 56.400 0.003 0.000 0.800 336 E CB -0.009 29.674 29.700 -0.029 0.000 0.746 336 E HN 0.589 nan 8.360 nan 0.000 0.452 337 S N 0.694 116.396 115.700 0.003 0.000 2.368 337 S HA -0.106 4.364 4.470 -0.000 0.000 0.224 337 S C 1.972 176.587 174.600 0.025 0.000 1.029 337 S CA 0.818 59.021 58.200 0.004 0.000 0.988 337 S CB -0.193 63.012 63.200 0.009 0.000 0.838 337 S HN 0.269 nan 8.310 nan 0.000 0.462 338 L N 0.759 122.006 121.223 0.041 0.000 2.046 338 L HA -0.096 4.244 4.340 -0.000 0.000 0.208 338 L C 2.394 179.286 176.870 0.037 0.000 1.077 338 L CA 0.760 55.630 54.840 0.049 0.000 0.747 338 L CB -0.497 41.598 42.059 0.059 0.000 0.896 338 L HN 0.286 nan 8.230 nan 0.000 0.432 339 L N 0.190 121.429 121.223 0.027 0.000 2.083 339 L HA -0.138 4.202 4.340 -0.000 0.000 0.209 339 L C 2.602 179.479 176.870 0.012 0.000 1.083 339 L CA 1.951 56.801 54.840 0.017 0.000 0.752 339 L CB -0.668 41.395 42.059 0.006 0.000 0.899 339 L HN 0.137 nan 8.230 nan 0.000 0.433 340 A N -0.566 122.258 122.820 0.007 0.000 1.902 340 A HA -0.158 4.162 4.320 -0.000 0.000 0.217 340 A C 2.257 179.855 177.584 0.024 0.000 1.181 340 A CA 1.973 54.012 52.037 0.004 0.000 0.623 340 A CB -0.855 18.139 19.000 -0.009 0.000 0.818 340 A HN 0.496 nan 8.150 nan 0.000 0.443 341 L N -0.713 120.531 121.223 0.037 0.000 2.056 341 L HA -0.144 4.196 4.340 -0.000 0.000 0.207 341 L C 2.536 179.438 176.870 0.053 0.000 1.078 341 L CA 0.989 55.862 54.840 0.054 0.000 0.749 341 L CB -0.446 41.651 42.059 0.064 0.000 0.901 341 L HN 0.243 nan 8.230 nan 0.000 0.433 342 V N -0.468 119.473 119.914 0.045 0.000 2.307 342 V HA -0.279 3.841 4.120 -0.000 0.000 0.245 342 V C 2.353 178.471 176.094 0.041 0.000 1.045 342 V CA 1.466 63.793 62.300 0.045 0.000 1.024 342 V CB -0.353 31.493 31.823 0.038 0.000 0.651 342 V HN 0.259 nan 8.190 nan 0.000 0.449 343 L N 0.510 121.751 121.223 0.030 0.000 2.046 343 L HA -0.085 4.255 4.340 -0.000 0.000 0.208 343 L C 2.497 179.385 176.870 0.030 0.000 1.077 343 L CA 2.260 57.114 54.840 0.023 0.000 0.747 343 L CB -0.965 41.099 42.059 0.008 0.000 0.896 343 L HN 0.265 nan 8.230 nan 0.000 0.432 344 A N -1.137 121.706 122.820 0.037 0.000 1.933 344 A HA -0.260 4.060 4.320 -0.000 0.000 0.218 344 A C 2.104 179.730 177.584 0.070 0.000 1.175 344 A CA 1.819 53.885 52.037 0.048 0.000 0.628 344 A CB -0.792 18.241 19.000 0.056 0.000 0.814 344 A HN 0.502 nan 8.150 nan 0.000 0.444 345 D N -0.721 119.727 120.400 0.079 0.000 2.097 345 D HA -0.151 4.489 4.640 -0.000 0.000 0.195 345 D C 1.946 178.299 176.300 0.089 0.000 0.989 345 D CA 1.386 55.451 54.000 0.107 0.000 0.827 345 D CB -0.181 40.678 40.800 0.098 0.000 0.966 345 D HN 0.245 nan 8.370 nan 0.000 0.456 346 M N 0.011 119.648 119.600 0.062 0.000 2.159 346 M HA -0.088 4.391 4.480 -0.000 0.000 0.263 346 M C 2.312 178.632 176.300 0.034 0.000 1.063 346 M CA 0.535 55.864 55.300 0.048 0.000 1.110 346 M CB -0.800 31.822 32.600 0.037 0.000 1.374 346 M HN -0.002 nan 8.290 nan 0.000 0.411 347 V N 0.530 120.461 119.914 0.028 0.000 2.407 347 V HA -0.245 3.875 4.120 -0.000 0.000 0.248 347 V C 2.454 178.544 176.094 -0.006 0.000 1.055 347 V CA 1.356 63.660 62.300 0.007 0.000 1.049 347 V CB -0.564 31.261 31.823 0.005 0.000 0.662 347 V HN 0.394 nan 8.190 nan 0.000 0.455 348 L N -1.094 120.135 121.223 0.011 0.000 2.095 348 L HA -0.089 4.251 4.340 -0.000 0.000 0.204 348 L C 2.329 179.155 176.870 -0.073 0.000 1.080 348 L CA 1.227 56.047 54.840 -0.034 0.000 0.759 348 L CB -0.432 41.647 42.059 0.033 0.000 0.914 348 L HN 0.267 nan 8.230 nan 0.000 0.439 349 L N -0.094 121.123 121.223 -0.010 0.000 2.083 349 L HA -0.217 4.123 4.340 -0.000 0.000 0.209 349 L C 2.221 179.100 176.870 0.014 0.000 1.083 349 L CA 1.196 56.035 54.840 -0.001 0.000 0.752 349 L CB -0.633 41.455 42.059 0.048 0.000 0.899 349 L HN 0.352 nan 8.230 nan 0.000 0.433 350 N N 0.473 119.190 118.700 0.029 0.000 2.364 350 N HA -0.148 4.591 4.740 -0.000 0.000 0.183 350 N C 1.735 177.320 175.510 0.124 0.000 1.022 350 N CA 0.802 53.895 53.050 0.071 0.000 0.883 350 N CB -0.159 38.365 38.487 0.060 0.000 0.965 350 N HN 0.262 nan 8.380 nan 0.000 0.438 351 L N -0.407 120.842 121.223 0.044 0.000 2.349 351 L HA -0.126 4.213 4.340 -0.000 0.000 0.220 351 L C 1.764 178.777 176.870 0.237 0.000 1.130 351 L CA 1.512 56.387 54.840 0.058 0.000 0.791 351 L CB -0.773 41.250 42.059 -0.059 0.000 0.918 351 L HN 0.409 nan 8.230 nan 0.000 0.444 352 T N -6.090 108.552 114.554 0.147 0.000 3.086 352 T HA 0.084 4.434 4.350 -0.000 0.000 0.250 352 T C 1.751 176.494 174.700 0.071 0.000 1.074 352 T CA 0.383 62.549 62.100 0.110 0.000 0.988 352 T CB 0.276 69.170 68.868 0.043 0.000 0.988 352 T HN 0.101 nan 8.240 nan 0.000 0.530 353 S N 1.573 117.330 115.700 0.096 0.000 2.368 353 S HA 0.046 4.515 4.470 -0.000 0.000 0.225 353 S C 0.766 175.241 174.600 -0.208 0.000 1.030 353 S CA 0.883 59.066 58.200 -0.028 0.000 0.999 353 S CB -0.108 63.118 63.200 0.044 0.000 0.844 353 S HN 0.608 nan 8.310 nan 0.000 0.459 354 K N 0.159 120.234 120.400 -0.541 0.000 2.270 354 K HA 0.376 4.695 4.320 -0.000 0.000 0.255 354 K C 0.334 176.696 176.600 -0.397 0.000 0.936 354 K CA -0.514 55.421 56.287 -0.587 0.000 0.809 354 K CB 1.714 33.645 32.500 -0.948 0.000 1.131 354 K HN -0.100 nan 8.250 nan 0.000 0.427 355 I N 3.139 123.588 120.570 -0.202 0.000 2.423 355 I HA -0.250 3.920 4.170 -0.000 0.000 0.254 355 I C 2.008 178.097 176.117 -0.047 0.000 1.151 355 I CA 1.695 62.942 61.300 -0.088 0.000 1.421 355 I CB -0.234 37.732 38.000 -0.057 0.000 1.079 355 I HN 0.756 nan 8.210 nan 0.000 0.431 356 E N -0.861 119.285 120.200 -0.091 0.000 2.268 356 E HA -0.261 4.089 4.350 -0.000 0.000 0.195 356 E C 2.038 178.733 176.600 0.159 0.000 0.995 356 E CA 1.304 57.713 56.400 0.015 0.000 0.836 356 E CB -0.830 28.875 29.700 0.008 0.000 0.763 356 E HN 0.666 nan 8.360 nan 0.000 0.491 357 Y N 0.496 120.809 120.300 0.022 0.000 2.220 357 Y HA -0.138 4.412 4.550 -0.000 0.000 0.291 357 Y C 2.252 178.178 175.900 0.042 0.000 1.129 357 Y CA 0.001 58.112 58.100 0.018 0.000 1.161 357 Y CB 0.011 38.477 38.460 0.009 0.000 0.997 357 Y HN 0.035 nan 8.280 nan 0.000 0.522 358 L N 0.601 121.965 121.223 0.236 0.000 2.017 358 L HA -0.217 4.123 4.340 -0.000 0.000 0.208 358 L C 2.194 179.221 176.870 0.262 0.000 1.073 358 L CA 1.760 56.759 54.840 0.265 0.000 0.745 358 L CB -0.618 41.559 42.059 0.197 0.000 0.894 358 L HN 0.046 nan 8.230 nan 0.000 0.432 359 K N -1.119 119.378 120.400 0.161 0.000 2.063 359 K HA -0.151 4.169 4.320 -0.000 0.000 0.208 359 K C 2.017 178.685 176.600 0.114 0.000 1.048 359 K CA 1.853 58.216 56.287 0.127 0.000 0.928 359 K CB -0.477 32.068 32.500 0.075 0.000 0.713 359 K HN 0.322 nan 8.250 nan 0.000 0.442 360 T N 1.640 116.255 114.554 0.102 0.000 2.746 360 T HA -0.101 4.248 4.350 -0.000 0.000 0.267 360 T C 1.924 176.640 174.700 0.026 0.000 1.039 360 T CA 1.198 63.336 62.100 0.063 0.000 1.142 360 T CB -0.147 68.761 68.868 0.067 0.000 0.866 360 T HN 0.148 nan 8.240 nan 0.000 0.444 361 I N -0.907 119.667 120.570 0.006 0.000 2.406 361 I HA -0.064 4.106 4.170 -0.000 0.000 0.249 361 I C 1.983 177.987 176.117 -0.188 0.000 1.122 361 I CA 1.262 62.486 61.300 -0.126 0.000 1.431 361 I CB -0.178 37.683 38.000 -0.232 0.000 1.087 361 I HN 0.221 nan 8.210 nan 0.000 0.424 362 Y N 0.569 120.878 120.300 0.014 0.000 2.301 362 Y HA 0.031 4.581 4.550 -0.000 0.000 0.295 362 Y C 2.104 178.009 175.900 0.008 0.000 1.126 362 Y CA 0.709 58.815 58.100 0.010 0.000 1.154 362 Y CB -0.254 38.212 38.460 0.010 0.000 1.075 362 Y HN 0.101 nan 8.280 nan 0.000 0.534 363 N N 0.013 118.817 118.700 0.174 0.000 2.398 363 N HA -0.016 4.724 4.740 -0.000 0.000 0.188 363 N C 0.484 176.029 175.510 0.059 0.000 1.122 363 N CA 0.737 53.846 53.050 0.099 0.000 0.866 363 N CB 0.168 38.702 38.487 0.077 0.000 0.970 363 N HN 0.560 nan 8.380 nan 0.000 0.462 364 E N -1.381 118.847 120.200 0.046 0.000 2.617 364 E HA 0.142 4.492 4.350 -0.000 0.000 0.208 364 E C -0.212 176.391 176.600 0.005 0.000 0.888 364 E CA -0.127 56.287 56.400 0.023 0.000 1.485 364 E CB 0.554 30.268 29.700 0.022 0.000 1.482 364 E HN 0.062 nan 8.360 nan 0.000 0.813 365 N N 0.000 118.693 118.700 -0.012 0.000 1.763 365 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 365 N CA 0.000 53.029 53.050 -0.035 0.000 0.885 365 N CB 0.000 38.456 38.487 -0.051 0.000 1.341 365 N HN 0.000 nan 8.380 nan 0.000 0.667