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 3gd1_1_I DATA FIRST_RESID 3 DATA SEQUENCE QILPIRFQEH LQLQNLGINP ANIGFSTLTM ESDKFICIRE KVGEQAQVVI DATA SEQUENCE IDMNDPSNPI RRPISADSAI MNPASKVIAL KAGKTLQIFN IEMKSKMKAH DATA SEQUENCE TMTDDVTFWK WISLNTVALV TDNAVYHWSM EGESQPVKMF DRHSSLAGCQ DATA SEQUENCE IINYRTDAKQ KWLLLTGISA QQNRVVGAMQ LYSVDRKVSQ PIEGHAASFA DATA SEQUENCE QFKMEGNAEE STLFCFAVRG QAGGKLHIIE VGTPPTGNQP FPKKAVDVFF DATA SEQUENCE PPEAQNDFPV AMQISEKHDV VFLITKYGYI HLYDLETGTC IYMNRISGET DATA SEQUENCE IFVTAPHEAT AGIIGVNRKG QVLSVCVEEE NIIPYITNVL QNPDLALRMA DATA SEQUENCE VRNNLAGA 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 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 176.029 176.000 0.048 0.000 1.003 3 Q CA 0.000 55.835 55.803 0.053 0.000 1.022 3 Q CB 0.000 28.787 28.738 0.082 0.000 1.108 4 I N -0.272 120.338 120.570 0.068 0.000 2.577 4 I HA 0.623 4.793 4.170 0.000 0.000 0.300 4 I C -0.946 175.162 176.117 -0.015 0.000 0.990 4 I CA -1.154 60.167 61.300 0.035 0.000 1.283 4 I CB 0.861 38.893 38.000 0.054 0.000 1.411 4 I HN 0.485 nan 8.210 nan 0.000 0.515 5 L N 5.229 126.370 121.223 -0.138 0.000 2.331 5 L HA 0.491 4.831 4.340 0.000 0.000 0.275 5 L C -1.531 175.020 176.870 -0.532 0.000 1.022 5 L CA -1.564 53.055 54.840 -0.369 0.000 0.812 5 L CB 2.012 43.904 42.059 -0.278 0.000 1.257 5 L HN 0.511 nan 8.230 nan 0.000 0.435 6 P HA -0.024 nan 4.420 nan 0.000 0.224 6 P C -0.050 176.964 177.300 -0.477 0.000 1.157 6 P CA 0.879 63.506 63.100 -0.789 0.000 0.799 6 P CB 0.309 31.322 31.700 -1.145 0.000 0.809 7 I N -3.499 116.767 120.570 -0.507 0.000 3.436 7 I HA 0.654 4.824 4.170 0.000 0.000 0.300 7 I C -0.173 175.862 176.117 -0.136 0.000 1.131 7 I CA -2.101 59.061 61.300 -0.231 0.000 1.001 7 I CB 0.944 38.871 38.000 -0.121 0.000 1.305 7 I HN -0.366 nan 8.210 nan 0.000 0.494 8 R N 0.823 121.305 120.500 -0.030 0.000 2.502 8 R HA 0.531 4.871 4.340 0.000 0.000 0.300 8 R C -1.922 174.414 176.300 0.060 0.000 0.984 8 R CA -0.513 55.592 56.100 0.009 0.000 0.882 8 R CB 1.268 31.565 30.300 -0.005 0.000 1.180 8 R HN 0.667 nan 8.270 nan 0.000 0.444 9 F N 3.241 123.155 119.950 -0.059 0.000 2.403 9 F HA 0.379 4.906 4.527 0.000 0.000 0.326 9 F C -0.773 174.971 175.800 -0.094 0.000 1.081 9 F CA 0.104 58.067 58.000 -0.062 0.000 1.041 9 F CB 1.322 40.291 39.000 -0.052 0.000 1.234 9 F HN 0.522 nan 8.300 nan 0.000 0.503 10 Q N 3.145 122.439 119.800 -0.843 0.000 2.507 10 Q HA 0.166 4.506 4.340 0.000 0.000 0.242 10 Q C -1.911 173.600 176.000 -0.815 0.000 0.911 10 Q CA -0.839 54.612 55.803 -0.587 0.000 1.019 10 Q CB 1.030 29.484 28.738 -0.472 0.000 1.523 10 Q HN 0.756 nan 8.270 nan 0.000 0.459 11 E N 3.743 123.669 120.200 -0.455 0.000 2.001 11 E HA 0.097 4.447 4.350 0.000 0.000 0.279 11 E C -0.027 176.388 176.600 -0.309 0.000 1.045 11 E CA -0.319 55.897 56.400 -0.308 0.000 0.833 11 E CB 0.445 30.114 29.700 -0.052 0.000 1.077 11 E HN 0.693 nan 8.360 nan 0.000 0.397 12 H N 3.624 122.596 119.070 -0.163 0.000 2.423 12 H HA -0.011 4.545 4.556 0.000 0.000 0.297 12 H C 0.632 175.909 175.328 -0.084 0.000 1.075 12 H CA 1.441 57.412 56.048 -0.128 0.000 1.342 12 H CB 0.017 29.675 29.762 -0.173 0.000 1.395 12 H HN 0.504 nan 8.280 nan 0.000 0.530 13 L N -2.423 118.818 121.223 0.030 0.000 3.075 13 L HA 0.350 4.690 4.340 0.000 0.000 0.274 13 L C -1.234 175.644 176.870 0.013 0.000 1.006 13 L CA -1.093 53.756 54.840 0.016 0.000 0.972 13 L CB 2.096 44.166 42.059 0.018 0.000 1.515 13 L HN -0.314 nan 8.230 nan 0.000 0.402 14 Q N 0.823 120.632 119.800 0.014 0.000 2.508 14 Q HA 0.563 4.904 4.340 0.000 0.000 0.247 14 Q C 0.201 176.215 176.000 0.024 0.000 1.047 14 Q CA -0.329 55.486 55.803 0.021 0.000 0.783 14 Q CB 1.036 29.784 28.738 0.017 0.000 1.172 14 Q HN 0.819 nan 8.270 nan 0.000 0.515 15 L N 1.726 122.968 121.223 0.033 0.000 2.171 15 L HA -0.356 3.984 4.340 0.000 0.000 0.216 15 L C 1.718 178.606 176.870 0.030 0.000 1.084 15 L CA 1.418 56.280 54.840 0.036 0.000 0.771 15 L CB -0.329 41.764 42.059 0.056 0.000 0.890 15 L HN 0.710 nan 8.230 nan 0.000 0.437 16 Q N -0.167 119.651 119.800 0.029 0.000 2.181 16 Q HA -0.173 4.167 4.340 0.000 0.000 0.205 16 Q C 1.288 177.297 176.000 0.016 0.000 0.980 16 Q CA 1.172 56.988 55.803 0.022 0.000 0.862 16 Q CB -0.453 28.297 28.738 0.020 0.000 0.905 16 Q HN 0.607 nan 8.270 nan 0.000 0.429 17 N N 0.119 118.828 118.700 0.015 0.000 2.362 17 N HA 0.076 4.816 4.740 0.000 0.000 0.204 17 N C 0.887 176.403 175.510 0.010 0.000 1.166 17 N CA 0.306 53.362 53.050 0.011 0.000 0.831 17 N CB 0.313 38.806 38.487 0.009 0.000 1.008 17 N HN 0.245 nan 8.380 nan 0.000 0.472 18 L N -1.345 119.885 121.223 0.012 0.000 2.966 18 L HA 0.288 4.628 4.340 0.000 0.000 0.262 18 L C 0.666 177.543 176.870 0.011 0.000 1.165 18 L CA -0.145 54.702 54.840 0.011 0.000 0.978 18 L CB 0.280 42.348 42.059 0.014 0.000 1.337 18 L HN 0.118 nan 8.230 nan 0.000 0.563 19 G N 1.992 110.799 108.800 0.011 0.000 2.256 19 G HA2 -0.263 3.697 3.960 0.000 0.000 0.272 19 G HA3 -0.263 3.697 3.960 0.000 0.000 0.272 19 G C -0.355 174.552 174.900 0.011 0.000 1.076 19 G CA -0.121 44.985 45.100 0.009 0.000 0.882 19 G HN 0.186 nan 8.290 nan 0.000 0.497 20 I N 0.532 121.112 120.570 0.015 0.000 2.359 20 I HA 0.302 4.472 4.170 0.000 0.000 0.294 20 I C 0.550 176.676 176.117 0.016 0.000 0.987 20 I CA -1.294 60.016 61.300 0.018 0.000 1.225 20 I CB 1.407 39.423 38.000 0.028 0.000 1.366 20 I HN 0.207 nan 8.210 nan 0.000 0.466 21 N N 8.838 127.545 118.700 0.011 0.000 2.440 21 N HA 0.033 4.774 4.740 0.000 0.000 0.265 21 N C -1.603 173.911 175.510 0.007 0.000 1.239 21 N CA -1.296 51.759 53.050 0.007 0.000 0.909 21 N CB 0.990 39.478 38.487 0.003 0.000 1.066 21 N HN 0.339 nan 8.380 nan 0.000 0.474 22 P HA -0.145 nan 4.420 nan 0.000 0.224 22 P C 0.536 177.829 177.300 -0.011 0.000 1.142 22 P CA 0.932 64.036 63.100 0.005 0.000 0.778 22 P CB 0.206 31.909 31.700 0.006 0.000 0.764 23 A N 0.124 122.937 122.820 -0.013 0.000 1.975 23 A HA -0.043 4.277 4.320 0.000 0.000 0.215 23 A C 2.077 179.642 177.584 -0.031 0.000 1.170 23 A CA 0.763 52.786 52.037 -0.023 0.000 0.656 23 A CB -0.891 18.101 19.000 -0.014 0.000 0.821 23 A HN 0.106 nan 8.150 nan 0.000 0.449 24 N N 0.157 118.848 118.700 -0.016 0.000 2.521 24 N HA 0.064 4.805 4.740 0.000 0.000 0.188 24 N C 0.032 175.532 175.510 -0.017 0.000 1.146 24 N CA 0.471 53.513 53.050 -0.013 0.000 0.893 24 N CB 0.059 38.549 38.487 0.004 0.000 0.975 24 N HN 0.476 nan 8.380 nan 0.000 0.451 25 I N 1.125 121.676 120.570 -0.032 0.000 2.206 25 I HA 0.250 4.420 4.170 0.000 0.000 0.292 25 I C 0.868 176.805 176.117 -0.300 0.000 1.156 25 I CA -0.497 60.785 61.300 -0.029 0.000 1.356 25 I CB 0.279 38.307 38.000 0.047 0.000 1.494 25 I HN -0.130 nan 8.210 nan 0.000 0.601 26 G N 1.626 110.178 108.800 -0.413 0.000 2.921 26 G HA2 0.302 4.262 3.960 0.000 0.000 0.291 26 G HA3 0.302 4.262 3.960 0.000 0.000 0.291 26 G C -0.255 174.291 174.900 -0.590 0.000 1.370 26 G CA -0.448 44.245 45.100 -0.679 0.000 0.847 26 G HN 0.196 nan 8.290 nan 0.000 0.532 27 F N 1.359 121.073 119.950 -0.394 0.000 2.060 27 F HA -0.045 4.482 4.527 0.000 0.000 0.295 27 F C 2.893 178.778 175.800 0.141 0.000 1.120 27 F CA 2.473 60.532 58.000 0.099 0.000 1.205 27 F CB -0.450 38.650 39.000 0.167 0.000 0.986 27 F HN 0.348 nan 8.300 nan 0.000 0.470 28 S N -1.265 114.400 115.700 -0.059 0.000 2.500 28 S HA -0.124 4.346 4.470 0.000 0.000 0.239 28 S C 1.509 176.054 174.600 -0.092 0.000 0.989 28 S CA 1.334 59.441 58.200 -0.154 0.000 0.951 28 S CB -1.147 62.057 63.200 0.007 0.000 0.759 28 S HN 0.571 nan 8.310 nan 0.000 0.523 29 T N 0.283 114.809 114.554 -0.047 0.000 3.071 29 T HA 0.367 4.717 4.350 0.000 0.000 0.239 29 T C 0.528 175.247 174.700 0.032 0.000 0.997 29 T CA -0.372 61.723 62.100 -0.008 0.000 1.134 29 T CB -0.259 68.604 68.868 -0.009 0.000 0.928 29 T HN 0.335 nan 8.240 nan 0.000 0.453 30 L N 3.444 124.726 121.223 0.098 0.000 2.292 30 L HA 0.590 4.931 4.340 0.000 0.000 0.284 30 L C -0.687 176.295 176.870 0.187 0.000 1.065 30 L CA -0.398 54.550 54.840 0.181 0.000 0.806 30 L CB 1.309 43.564 42.059 0.326 0.000 1.175 30 L HN 0.343 nan 8.230 nan 0.000 0.431 31 T N 2.978 117.592 114.554 0.101 0.000 2.881 31 T HA 0.413 4.763 4.350 0.000 0.000 0.291 31 T C -0.555 174.169 174.700 0.039 0.000 0.990 31 T CA -0.670 61.465 62.100 0.060 0.000 0.976 31 T CB 1.291 70.161 68.868 0.003 0.000 0.970 31 T HN 0.693 nan 8.240 nan 0.000 0.438 32 M N 3.848 123.465 119.600 0.030 0.000 2.158 32 M HA 0.327 4.807 4.480 0.000 0.000 0.326 32 M C 0.400 176.707 176.300 0.011 0.000 1.014 32 M CA -0.540 54.761 55.300 0.002 0.000 0.961 32 M CB 0.774 33.347 32.600 -0.044 0.000 1.327 32 M HN 0.680 nan 8.290 nan 0.000 0.393 33 E N 1.253 121.457 120.200 0.007 0.000 2.502 33 E HA 0.069 4.419 4.350 0.000 0.000 0.194 33 E C 0.133 176.736 176.600 0.005 0.000 1.062 33 E CA 0.234 56.644 56.400 0.017 0.000 0.867 33 E CB 0.265 29.952 29.700 -0.020 0.000 0.888 33 E HN 0.766 nan 8.360 nan 0.000 0.510 34 S N 0.103 115.794 115.700 -0.014 0.000 2.694 34 S HA 0.117 4.587 4.470 0.000 0.000 0.273 34 S C -0.609 173.947 174.600 -0.074 0.000 1.180 34 S CA -0.653 57.527 58.200 -0.033 0.000 0.864 34 S CB 0.749 63.923 63.200 -0.044 0.000 1.198 34 S HN -0.032 nan 8.310 nan 0.000 0.499 35 D N -0.369 119.968 120.400 -0.105 0.000 2.427 35 D HA 0.262 4.902 4.640 0.000 0.000 0.224 35 D C 0.596 176.747 176.300 -0.249 0.000 1.157 35 D CA -0.368 53.537 54.000 -0.159 0.000 0.828 35 D CB 0.187 40.930 40.800 -0.095 0.000 0.974 35 D HN 0.276 nan 8.370 nan 0.000 0.498 36 K N -0.068 120.136 120.400 -0.326 0.000 2.190 36 K HA 0.179 4.499 4.320 0.000 0.000 0.202 36 K C 0.214 176.244 176.600 -0.950 0.000 1.045 36 K CA 0.655 56.506 56.287 -0.726 0.000 0.976 36 K CB 0.354 32.292 32.500 -0.936 0.000 0.849 36 K HN 0.148 nan 8.250 nan 0.000 0.468 37 F N 0.035 119.915 119.950 -0.116 0.000 2.613 37 F HA 0.514 5.041 4.527 0.000 0.000 0.314 37 F C -0.076 175.668 175.800 -0.093 0.000 1.075 37 F CA -1.256 56.683 58.000 -0.102 0.000 0.945 37 F CB 1.046 39.983 39.000 -0.105 0.000 1.310 37 F HN -0.291 nan 8.300 nan 0.000 0.467 38 I N 0.918 121.567 120.570 0.132 0.000 2.603 38 I HA 0.588 4.758 4.170 0.000 0.000 0.300 38 I C -1.184 174.973 176.117 0.066 0.000 1.017 38 I CA -0.652 60.686 61.300 0.064 0.000 1.098 38 I CB 2.094 40.113 38.000 0.032 0.000 1.279 38 I HN 0.510 nan 8.210 nan 0.000 0.437 39 C N 5.690 125.018 119.300 0.048 0.000 2.381 39 C HA 0.572 5.032 4.460 0.000 0.000 0.328 39 C C -0.407 174.609 174.990 0.043 0.000 1.190 39 C CA -0.470 58.566 59.018 0.030 0.000 1.369 39 C CB 0.391 28.133 27.740 0.002 0.000 2.029 39 C HN 0.425 nan 8.230 nan 0.000 0.448 40 I N 3.582 124.175 120.570 0.038 0.000 2.355 40 I HA 0.461 4.632 4.170 0.000 0.000 0.288 40 I C 0.406 176.537 176.117 0.023 0.000 0.999 40 I CA -0.233 61.091 61.300 0.041 0.000 1.163 40 I CB 0.607 38.633 38.000 0.045 0.000 1.316 40 I HN 0.443 nan 8.210 nan 0.000 0.454 41 R N 5.870 126.383 120.500 0.021 0.000 2.410 41 R HA 0.669 5.010 4.340 0.000 0.000 0.288 41 R C -0.508 175.798 176.300 0.010 0.000 1.051 41 R CA -0.591 55.517 56.100 0.014 0.000 1.021 41 R CB 1.029 31.340 30.300 0.018 0.000 1.032 41 R HN 0.771 nan 8.270 nan 0.000 0.481 42 E N 0.904 121.108 120.200 0.006 0.000 2.401 42 E HA 0.243 4.593 4.350 0.000 0.000 0.280 42 E C -1.636 174.964 176.600 0.001 0.000 1.039 42 E CA -1.141 55.261 56.400 0.004 0.000 0.814 42 E CB 1.650 31.352 29.700 0.005 0.000 1.275 42 E HN 0.253 nan 8.360 nan 0.000 0.448 43 K N 1.814 122.215 120.400 0.000 0.000 2.339 43 K HA 0.284 4.604 4.320 0.000 0.000 0.264 43 K C -0.429 176.170 176.600 -0.001 0.000 0.986 43 K CA -0.807 55.480 56.287 -0.001 0.000 0.866 43 K CB 1.471 33.971 32.500 -0.000 0.000 1.103 43 K HN 0.499 nan 8.250 nan 0.000 0.441 44 V N 2.868 122.780 119.914 -0.002 0.000 2.287 44 V HA 0.296 4.416 4.120 0.000 0.000 0.246 44 V C 1.084 177.176 176.094 -0.002 0.000 1.165 44 V CA 0.318 62.617 62.300 -0.002 0.000 1.088 44 V CB -0.495 31.326 31.823 -0.004 0.000 1.242 44 V HN 1.103 nan 8.190 nan 0.000 0.497 45 G N 2.298 111.097 108.800 -0.001 0.000 3.246 45 G HA2 -0.331 3.630 3.960 0.000 0.000 0.227 45 G HA3 -0.331 3.630 3.960 0.000 0.000 0.227 45 G C 0.334 175.233 174.900 -0.002 0.000 1.291 45 G CA 0.838 45.937 45.100 -0.001 0.000 0.900 45 G HN 1.172 nan 8.290 nan 0.000 0.538 46 E N -0.368 119.831 120.200 -0.002 0.000 2.683 46 E HA 0.499 4.850 4.350 0.000 0.000 0.339 46 E C -1.106 175.492 176.600 -0.004 0.000 0.921 46 E CA 0.024 56.423 56.400 -0.003 0.000 0.786 46 E CB 0.936 30.635 29.700 -0.002 0.000 1.363 46 E HN 1.021 nan 8.360 nan 0.000 0.401 47 Q N 2.239 122.036 119.800 -0.004 0.000 3.616 47 Q HA 0.232 4.572 4.340 0.000 0.000 0.128 47 Q C -2.100 173.896 176.000 -0.006 0.000 0.944 47 Q CA 0.475 56.274 55.803 -0.006 0.000 1.334 47 Q CB -0.501 28.233 28.738 -0.007 0.000 1.200 47 Q HN 0.581 nan 8.270 nan 0.000 0.619 48 A N 4.566 127.382 122.820 -0.006 0.000 2.484 48 A HA 0.538 4.859 4.320 0.000 0.000 0.268 48 A C -0.069 177.509 177.584 -0.010 0.000 1.114 48 A CA 0.866 52.900 52.037 -0.006 0.000 0.780 48 A CB 0.048 19.046 19.000 -0.003 0.000 1.061 48 A HN 0.671 nan 8.150 nan 0.000 0.505 49 Q N 0.744 120.538 119.800 -0.010 0.000 2.456 49 Q HA 0.711 5.051 4.340 0.000 0.000 0.284 49 Q C -1.070 174.922 176.000 -0.012 0.000 1.061 49 Q CA -1.070 54.723 55.803 -0.016 0.000 0.799 49 Q CB 2.016 30.745 28.738 -0.016 0.000 1.445 49 Q HN 0.929 nan 8.270 nan 0.000 0.411 50 V N -1.184 118.718 119.914 -0.020 0.000 2.540 50 V HA 0.745 4.865 4.120 0.000 0.000 0.302 50 V C -0.518 175.565 176.094 -0.019 0.000 1.035 50 V CA -0.829 61.462 62.300 -0.016 0.000 0.873 50 V CB 1.564 33.376 31.823 -0.019 0.000 0.992 50 V HN 0.672 nan 8.190 nan 0.000 0.428 51 V N 6.210 126.120 119.914 -0.007 0.000 2.406 51 V HA 0.408 4.528 4.120 0.000 0.000 0.272 51 V C 0.094 176.186 176.094 -0.003 0.000 1.043 51 V CA -0.326 61.972 62.300 -0.003 0.000 0.915 51 V CB 0.980 32.808 31.823 0.009 0.000 0.988 51 V HN 0.752 nan 8.190 nan 0.000 0.466 52 I N 6.289 126.851 120.570 -0.014 0.000 2.317 52 I HA 0.355 4.525 4.170 0.000 0.000 0.286 52 I C 0.218 176.361 176.117 0.043 0.000 1.119 52 I CA -0.610 60.678 61.300 -0.020 0.000 1.228 52 I CB 0.238 38.184 38.000 -0.090 0.000 1.476 52 I HN 0.470 nan 8.210 nan 0.000 0.514 53 I N 3.993 124.608 120.570 0.075 0.000 2.421 53 I HA 0.026 4.197 4.170 0.000 0.000 0.291 53 I C 0.498 176.716 176.117 0.169 0.000 1.089 53 I CA -0.059 61.295 61.300 0.090 0.000 1.354 53 I CB 0.257 38.288 38.000 0.052 0.000 1.413 53 I HN 0.397 nan 8.210 nan 0.000 0.513 54 D N 7.464 127.966 120.400 0.170 0.000 2.316 54 D HA 0.144 4.784 4.640 0.000 0.000 0.245 54 D C 0.968 177.225 176.300 -0.071 0.000 1.171 54 D CA -0.441 53.636 54.000 0.129 0.000 0.856 54 D CB 1.070 41.986 40.800 0.193 0.000 1.090 54 D HN 0.338 nan 8.370 nan 0.000 0.476 55 M N 2.796 122.273 119.600 -0.206 0.000 2.435 55 M HA -0.115 4.366 4.480 0.000 0.000 0.262 55 M C 0.906 177.117 176.300 -0.148 0.000 1.065 55 M CA 0.671 55.864 55.300 -0.179 0.000 1.076 55 M CB -0.649 31.803 32.600 -0.246 0.000 1.403 55 M HN 0.504 nan 8.290 nan 0.000 0.454 56 N N 0.777 119.380 118.700 -0.162 0.000 2.571 56 N HA -0.076 4.665 4.740 0.000 0.000 0.189 56 N C -0.109 175.365 175.510 -0.060 0.000 1.154 56 N CA 0.733 53.717 53.050 -0.109 0.000 0.907 56 N CB 0.130 38.550 38.487 -0.112 0.000 0.977 56 N HN 0.359 nan 8.380 nan 0.000 0.449 57 D N -1.123 119.249 120.400 -0.047 0.000 3.491 57 D HA 0.070 4.711 4.640 0.000 0.000 0.240 57 D C -2.343 173.950 176.300 -0.012 0.000 1.487 57 D CA -0.749 53.238 54.000 -0.022 0.000 0.936 57 D CB 0.571 41.364 40.800 -0.011 0.000 1.451 57 D HN -0.084 nan 8.370 nan 0.000 0.678 58 P HA -0.020 nan 4.420 nan 0.000 0.235 58 P C 1.225 178.525 177.300 0.001 0.000 1.177 58 P CA 0.395 63.489 63.100 -0.009 0.000 0.785 58 P CB 0.233 31.922 31.700 -0.019 0.000 0.885 59 S N -0.348 115.352 115.700 -0.001 0.000 2.423 59 S HA -0.041 4.429 4.470 0.000 0.000 0.231 59 S C 1.048 175.650 174.600 0.004 0.000 1.014 59 S CA 0.584 58.785 58.200 0.002 0.000 0.965 59 S CB -0.924 62.276 63.200 0.000 0.000 0.785 59 S HN 0.104 nan 8.310 nan 0.000 0.495 60 N N 3.100 121.803 118.700 0.004 0.000 2.936 60 N HA 0.373 5.113 4.740 0.000 0.000 0.243 60 N C -2.505 173.011 175.510 0.011 0.000 1.149 60 N CA -1.185 51.868 53.050 0.006 0.000 0.914 60 N CB 1.363 39.853 38.487 0.004 0.000 1.179 60 N HN 0.392 nan 8.380 nan 0.000 0.502 61 P HA 0.339 nan 4.420 nan 0.000 0.329 61 P C -0.151 177.154 177.300 0.008 0.000 1.319 61 P CA -0.452 62.657 63.100 0.016 0.000 0.742 61 P CB 1.530 33.239 31.700 0.015 0.000 1.564 62 I N -2.074 118.497 120.570 0.002 0.000 2.608 62 I HA 0.332 4.502 4.170 0.000 0.000 0.280 62 I C -0.941 175.164 176.117 -0.020 0.000 1.186 62 I CA -0.748 60.546 61.300 -0.011 0.000 1.081 62 I CB 1.217 39.207 38.000 -0.016 0.000 1.272 62 I HN 0.177 nan 8.210 nan 0.000 0.460 63 R N 6.172 126.661 120.500 -0.018 0.000 2.410 63 R HA 0.670 5.011 4.340 0.000 0.000 0.288 63 R C -0.575 175.705 176.300 -0.033 0.000 1.051 63 R CA -0.787 55.299 56.100 -0.022 0.000 1.021 63 R CB 1.182 31.474 30.300 -0.015 0.000 1.032 63 R HN 0.536 nan 8.270 nan 0.000 0.481 64 R N 1.494 121.969 120.500 -0.041 0.000 2.869 64 R HA 0.507 4.847 4.340 0.000 0.000 0.263 64 R C -2.720 173.550 176.300 -0.049 0.000 1.066 64 R CA -2.343 53.725 56.100 -0.054 0.000 0.960 64 R CB 1.239 31.491 30.300 -0.080 0.000 1.221 64 R HN 0.482 nan 8.270 nan 0.000 0.474 65 P HA 0.420 nan 4.420 nan 0.000 0.294 65 P C -0.864 176.404 177.300 -0.054 0.000 1.294 65 P CA -0.482 62.591 63.100 -0.045 0.000 0.827 65 P CB 1.125 32.800 31.700 -0.041 0.000 0.992 66 I N -0.490 120.059 120.570 -0.035 0.000 3.074 66 I HA 0.589 4.759 4.170 0.000 0.000 0.310 66 I C 0.359 176.471 176.117 -0.009 0.000 1.153 66 I CA -0.749 60.534 61.300 -0.028 0.000 0.993 66 I CB 1.703 39.693 38.000 -0.017 0.000 1.237 66 I HN 0.111 nan 8.210 nan 0.000 0.443 67 S N 0.871 116.573 115.700 0.004 0.000 2.628 67 S HA 0.580 5.051 4.470 0.000 0.000 0.246 67 S C 0.859 175.471 174.600 0.019 0.000 1.062 67 S CA 0.216 58.422 58.200 0.010 0.000 1.028 67 S CB 0.292 63.500 63.200 0.013 0.000 0.985 67 S HN 0.999 nan 8.310 nan 0.000 0.551 68 A N 2.960 125.802 122.820 0.037 0.000 2.429 68 A HA 0.301 4.621 4.320 0.000 0.000 0.242 68 A C 0.894 178.501 177.584 0.038 0.000 1.088 68 A CA 0.278 52.346 52.037 0.050 0.000 0.784 68 A CB 0.120 19.184 19.000 0.107 0.000 1.038 68 A HN 0.402 nan 8.150 nan 0.000 0.501 69 D N -0.857 119.561 120.400 0.029 0.000 2.369 69 D HA 0.184 4.824 4.640 0.000 0.000 0.211 69 D C 0.059 176.390 176.300 0.051 0.000 1.077 69 D CA 0.720 54.732 54.000 0.020 0.000 0.842 69 D CB 0.223 41.017 40.800 -0.011 0.000 0.947 69 D HN 0.390 nan 8.370 nan 0.000 0.509 70 S N -0.847 114.921 115.700 0.114 0.000 2.579 70 S HA 0.557 5.027 4.470 0.000 0.000 0.290 70 S C -2.092 172.691 174.600 0.305 0.000 1.123 70 S CA -0.429 57.893 58.200 0.203 0.000 0.894 70 S CB 1.115 64.499 63.200 0.307 0.000 1.095 70 S HN 0.400 nan 8.310 nan 0.000 0.450 71 A N 3.767 126.707 122.820 0.199 0.000 2.393 71 A HA 0.881 5.201 4.320 0.000 0.000 0.306 71 A C -0.626 176.985 177.584 0.046 0.000 1.050 71 A CA -0.796 51.334 52.037 0.155 0.000 0.724 71 A CB 0.912 19.959 19.000 0.079 0.000 1.248 71 A HN 1.473 nan 8.150 nan 0.000 0.424 72 I N -0.146 120.413 120.570 -0.019 0.000 2.531 72 I HA 0.431 4.602 4.170 0.000 0.000 0.283 72 I C -0.662 175.401 176.117 -0.090 0.000 1.083 72 I CA -0.815 60.438 61.300 -0.079 0.000 1.071 72 I CB 1.475 39.341 38.000 -0.223 0.000 1.210 72 I HN 0.396 nan 8.210 nan 0.000 0.450 73 M N 4.380 123.839 119.600 -0.234 0.000 2.248 73 M HA 0.124 4.604 4.480 0.000 0.000 0.337 73 M C 0.577 176.323 176.300 -0.924 0.000 1.121 73 M CA 0.491 55.518 55.300 -0.455 0.000 1.155 73 M CB 0.266 32.623 32.600 -0.406 0.000 1.514 73 M HN 0.763 nan 8.290 nan 0.000 0.452 74 N N 3.454 121.397 118.700 -1.261 0.000 2.416 74 N HA 0.039 4.779 4.740 0.000 0.000 0.246 74 N C -2.072 172.948 175.510 -0.817 0.000 1.260 74 N CA -0.914 50.998 53.050 -1.897 0.000 0.897 74 N CB 1.012 38.657 38.487 -1.404 0.000 1.110 74 N HN 0.233 nan 8.380 nan 0.000 0.439 75 P HA -0.069 nan 4.420 nan 0.000 0.215 75 P C 0.142 177.388 177.300 -0.089 0.000 1.157 75 P CA 2.216 65.204 63.100 -0.187 0.000 0.868 75 P CB 0.240 31.900 31.700 -0.066 0.000 0.788 76 A N -2.078 120.683 122.820 -0.097 0.000 2.042 76 A HA 0.216 4.536 4.320 0.000 0.000 0.204 76 A C 1.058 178.638 177.584 -0.006 0.000 1.712 76 A CA 0.184 52.201 52.037 -0.033 0.000 0.890 76 A CB -0.800 18.180 19.000 -0.034 0.000 1.176 76 A HN 0.057 nan 8.150 nan 0.000 0.573 77 S N 0.456 116.109 115.700 -0.078 0.000 2.549 77 S HA 0.046 4.516 4.470 0.000 0.000 0.278 77 S C 0.618 175.156 174.600 -0.103 0.000 1.344 77 S CA 0.282 58.433 58.200 -0.083 0.000 1.025 77 S CB 0.475 63.602 63.200 -0.122 0.000 0.851 77 S HN 0.434 nan 8.310 nan 0.000 0.530 78 K N 1.002 121.350 120.400 -0.087 0.000 2.504 78 K HA 0.178 4.498 4.320 0.000 0.000 0.199 78 K C -0.187 176.261 176.600 -0.253 0.000 1.028 78 K CA -0.116 56.070 56.287 -0.167 0.000 1.164 78 K CB -0.225 32.235 32.500 -0.067 0.000 0.877 78 K HN 0.401 nan 8.250 nan 0.000 0.508 79 V N 1.080 120.848 119.914 -0.244 0.000 3.264 79 V HA 0.275 4.396 4.120 0.000 0.000 0.304 79 V C 0.377 176.318 176.094 -0.254 0.000 1.086 79 V CA -0.424 61.763 62.300 -0.188 0.000 1.090 79 V CB 1.275 33.016 31.823 -0.136 0.000 1.112 79 V HN 0.231 nan 8.190 nan 0.000 0.472 80 I N 0.245 120.776 120.570 -0.065 0.000 2.918 80 I HA 0.740 4.910 4.170 0.000 0.000 0.301 80 I C -1.063 175.194 176.117 0.232 0.000 1.312 80 I CA -0.627 60.667 61.300 -0.010 0.000 1.007 80 I CB 1.966 39.937 38.000 -0.049 0.000 1.281 80 I HN 0.763 nan 8.210 nan 0.000 0.440 81 A N 6.773 129.759 122.820 0.277 0.000 2.393 81 A HA 0.877 5.197 4.320 0.000 0.000 0.306 81 A C -1.981 175.878 177.584 0.459 0.000 1.050 81 A CA -0.387 51.877 52.037 0.378 0.000 0.724 81 A CB 1.537 20.686 19.000 0.248 0.000 1.248 81 A HN 0.476 nan 8.150 nan 0.000 0.424 82 L N 1.660 123.258 121.223 0.625 0.000 2.388 82 L HA 0.697 5.037 4.340 0.000 0.000 0.264 82 L C 0.023 177.170 176.870 0.462 0.000 0.998 82 L CA -0.406 54.776 54.840 0.570 0.000 0.817 82 L CB 2.209 44.478 42.059 0.350 0.000 1.338 82 L HN 0.867 nan 8.230 nan 0.000 0.414 83 K N 1.095 121.628 120.400 0.223 0.000 2.444 83 K HA 1.037 5.357 4.320 0.000 0.000 0.252 83 K C -1.485 175.068 176.600 -0.078 0.000 0.993 83 K CA -1.000 55.212 56.287 -0.125 0.000 0.847 83 K CB 2.731 34.796 32.500 -0.725 0.000 1.340 83 K HN 0.622 nan 8.250 nan 0.000 0.446 84 A N 0.858 123.612 122.820 -0.110 0.000 2.466 84 A HA 0.626 4.946 4.320 0.000 0.000 0.284 84 A C 0.505 178.021 177.584 -0.113 0.000 1.049 84 A CA -0.027 51.964 52.037 -0.078 0.000 0.760 84 A CB 0.792 19.774 19.000 -0.029 0.000 1.274 84 A HN 1.238 nan 8.150 nan 0.000 0.412 85 G N 2.881 111.611 108.800 -0.117 0.000 3.581 85 G HA2 -0.397 3.564 3.960 0.000 0.000 0.336 85 G HA3 -0.397 3.564 3.960 0.000 0.000 0.336 85 G C 0.976 175.778 174.900 -0.165 0.000 1.259 85 G CA 1.441 46.469 45.100 -0.119 0.000 1.001 85 G HN 0.986 nan 8.290 nan 0.000 0.662 86 K N 0.479 120.776 120.400 -0.173 0.000 2.474 86 K HA 0.239 4.559 4.320 0.000 0.000 0.204 86 K C 0.659 177.111 176.600 -0.245 0.000 1.220 86 K CA 0.716 56.873 56.287 -0.217 0.000 0.966 86 K CB 0.849 33.228 32.500 -0.202 0.000 1.049 86 K HN 0.621 nan 8.250 nan 0.000 0.554 87 T N 2.087 116.523 114.554 -0.196 0.000 2.851 87 T HA 0.461 4.812 4.350 0.000 0.000 0.298 87 T C -0.218 174.403 174.700 -0.133 0.000 0.977 87 T CA -0.625 61.374 62.100 -0.168 0.000 1.126 87 T CB 0.375 69.178 68.868 -0.107 0.000 0.916 87 T HN 0.022 nan 8.240 nan 0.000 0.529 88 L N 0.552 121.720 121.223 -0.092 0.000 2.472 88 L HA 0.752 5.092 4.340 0.000 0.000 0.260 88 L C -0.827 176.165 176.870 0.204 0.000 0.963 88 L CA -1.171 53.691 54.840 0.037 0.000 0.829 88 L CB 1.788 43.814 42.059 -0.055 0.000 1.348 88 L HN 0.640 nan 8.230 nan 0.000 0.408 89 Q N 2.375 122.354 119.800 0.298 0.000 2.484 89 Q HA 0.844 5.184 4.340 0.000 0.000 0.285 89 Q C -1.353 174.747 176.000 0.167 0.000 1.097 89 Q CA -0.669 55.226 55.803 0.154 0.000 0.802 89 Q CB 3.407 32.029 28.738 -0.193 0.000 1.444 89 Q HN 0.656 nan 8.270 nan 0.000 0.429 90 I N 1.835 122.362 120.570 -0.071 0.000 2.439 90 I HA 0.361 4.531 4.170 0.000 0.000 0.285 90 I C -0.942 175.058 176.117 -0.195 0.000 1.021 90 I CA -0.334 60.962 61.300 -0.005 0.000 1.091 90 I CB 0.710 38.673 38.000 -0.060 0.000 1.242 90 I HN 0.513 nan 8.210 nan 0.000 0.439 91 F N 3.160 123.157 119.950 0.078 0.000 2.773 91 F HA 0.462 4.990 4.527 0.000 0.000 0.189 91 F C 0.873 176.679 175.800 0.010 0.000 1.212 91 F CA -0.526 57.500 58.000 0.043 0.000 0.950 91 F CB 0.277 39.294 39.000 0.030 0.000 2.157 91 F HN 0.344 nan 8.300 nan 0.000 0.590 92 N N 0.014 118.864 118.700 0.248 0.000 3.570 92 N HA 0.119 4.860 4.740 0.000 0.000 0.193 92 N C 0.146 175.687 175.510 0.051 0.000 1.465 92 N CA 0.140 53.243 53.050 0.089 0.000 0.791 92 N CB 0.049 38.575 38.487 0.065 0.000 1.677 92 N HN 0.484 nan 8.380 nan 0.000 0.678 93 I N 0.729 121.295 120.570 -0.008 0.000 2.145 93 I HA -0.288 3.882 4.170 0.000 0.000 0.244 93 I C 2.031 178.129 176.117 -0.031 0.000 1.075 93 I CA 1.393 62.664 61.300 -0.049 0.000 1.332 93 I CB -0.003 37.931 38.000 -0.110 0.000 1.033 93 I HN 0.556 nan 8.210 nan 0.000 0.410 94 E N 0.304 120.487 120.200 -0.030 0.000 2.463 94 E HA -0.175 4.175 4.350 0.000 0.000 0.201 94 E C 1.839 178.439 176.600 -0.001 0.000 1.045 94 E CA 0.803 57.193 56.400 -0.016 0.000 0.872 94 E CB 0.253 29.944 29.700 -0.015 0.000 0.797 94 E HN 0.406 nan 8.360 nan 0.000 0.538 95 M N -1.575 118.032 119.600 0.011 0.000 2.279 95 M HA 0.082 4.562 4.480 0.000 0.000 0.306 95 M C 1.331 177.650 176.300 0.033 0.000 0.965 95 M CA 0.982 56.296 55.300 0.023 0.000 1.038 95 M CB 1.151 33.770 32.600 0.032 0.000 1.636 95 M HN 0.089 nan 8.290 nan 0.000 0.574 96 K N -0.385 120.034 120.400 0.032 0.000 3.445 96 K HA -0.208 4.113 4.320 0.000 0.000 0.316 96 K C 0.388 177.040 176.600 0.087 0.000 1.278 96 K CA 1.694 58.002 56.287 0.034 0.000 0.976 96 K CB -3.046 29.463 32.500 0.015 0.000 1.238 96 K HN 0.743 nan 8.250 nan 0.000 0.430 97 S N 0.733 116.493 115.700 0.100 0.000 2.422 97 S HA 0.589 5.059 4.470 0.000 0.000 0.298 97 S C 0.192 174.893 174.600 0.169 0.000 1.118 97 S CA 0.289 58.561 58.200 0.119 0.000 1.083 97 S CB 0.797 64.039 63.200 0.070 0.000 0.971 97 S HN 0.760 nan 8.310 nan 0.000 0.478 98 K N 1.698 122.232 120.400 0.224 0.000 2.339 98 K HA 0.241 4.561 4.320 0.000 0.000 0.260 98 K C 0.733 177.320 176.600 -0.022 0.000 0.989 98 K CA 0.668 56.995 56.287 0.068 0.000 0.888 98 K CB 0.056 32.493 32.500 -0.104 0.000 0.983 98 K HN 0.859 nan 8.250 nan 0.000 0.515 99 M N -0.074 119.462 119.600 -0.107 0.000 2.346 99 M HA 0.346 4.826 4.480 0.000 0.000 0.417 99 M C -0.830 175.456 176.300 -0.022 0.000 1.015 99 M CA -0.412 54.866 55.300 -0.036 0.000 0.968 99 M CB 0.851 33.447 32.600 -0.007 0.000 1.859 99 M HN 0.513 nan 8.290 nan 0.000 0.623 100 K N 0.565 120.938 120.400 -0.046 0.000 2.927 100 K HA 0.705 5.025 4.320 0.000 0.000 0.305 100 K C -2.256 174.417 176.600 0.122 0.000 1.129 100 K CA 0.053 56.396 56.287 0.092 0.000 0.898 100 K CB 1.614 34.228 32.500 0.190 0.000 1.401 100 K HN 0.370 nan 8.250 nan 0.000 0.372 101 A N 1.516 124.453 122.820 0.196 0.000 2.581 101 A HA 0.847 5.167 4.320 0.000 0.000 0.290 101 A C -1.863 175.735 177.584 0.022 0.000 1.119 101 A CA -0.135 51.972 52.037 0.118 0.000 0.670 101 A CB 1.575 20.571 19.000 -0.007 0.000 1.280 101 A HN 0.902 nan 8.150 nan 0.000 0.425 102 H N -1.405 117.512 119.070 -0.254 0.000 2.919 102 H HA 0.564 5.120 4.556 0.000 0.000 0.270 102 H C -1.619 173.505 175.328 -0.340 0.000 1.412 102 H CA 0.397 56.208 56.048 -0.395 0.000 1.261 102 H CB 1.235 30.522 29.762 -0.791 0.000 1.850 102 H HN 0.705 nan 8.280 nan 0.000 0.478 103 T N 4.516 118.333 114.554 -1.228 0.000 2.890 103 T HA 0.354 4.704 4.350 0.000 0.000 0.295 103 T C -0.152 174.011 174.700 -0.895 0.000 0.993 103 T CA -0.923 60.707 62.100 -0.784 0.000 0.979 103 T CB 0.671 69.263 68.868 -0.460 0.000 0.967 103 T HN 0.369 nan 8.240 nan 0.000 0.441 104 M N 2.453 121.747 119.600 -0.511 0.000 2.228 104 M HA 0.219 4.699 4.480 0.000 0.000 0.326 104 M C 1.979 178.120 176.300 -0.265 0.000 1.122 104 M CA -0.110 54.994 55.300 -0.325 0.000 1.161 104 M CB 0.741 33.162 32.600 -0.298 0.000 1.437 104 M HN 0.811 nan 8.290 nan 0.000 0.465 105 T N -2.515 111.916 114.554 -0.206 0.000 2.985 105 T HA 0.055 4.405 4.350 0.000 0.000 0.266 105 T C 0.333 174.959 174.700 -0.123 0.000 1.076 105 T CA 0.530 62.543 62.100 -0.146 0.000 1.135 105 T CB 0.082 68.889 68.868 -0.102 0.000 0.890 105 T HN 0.520 nan 8.240 nan 0.000 0.480 106 D N 1.587 121.905 120.400 -0.136 0.000 2.269 106 D HA 0.331 4.971 4.640 0.000 0.000 0.244 106 D C -0.937 175.290 176.300 -0.123 0.000 0.992 106 D CA -0.589 53.352 54.000 -0.099 0.000 0.894 106 D CB 1.508 42.275 40.800 -0.056 0.000 1.248 106 D HN 0.155 nan 8.370 nan 0.000 0.468 107 D N 0.651 120.996 120.400 -0.091 0.000 2.371 107 D HA 0.058 4.698 4.640 0.000 0.000 0.256 107 D C 0.106 176.347 176.300 -0.097 0.000 1.193 107 D CA -0.009 53.930 54.000 -0.102 0.000 0.881 107 D CB 1.152 41.912 40.800 -0.067 0.000 1.143 107 D HN -0.025 nan 8.370 nan 0.000 0.473 108 V N 3.482 123.300 119.914 -0.161 0.000 2.324 108 V HA -0.068 4.053 4.120 0.000 0.000 0.244 108 V C 1.974 178.016 176.094 -0.087 0.000 1.144 108 V CA 0.198 62.409 62.300 -0.148 0.000 1.158 108 V CB 0.067 31.710 31.823 -0.300 0.000 1.254 108 V HN 0.624 nan 8.190 nan 0.000 0.492 109 T N 3.941 118.512 114.554 0.028 0.000 3.052 109 T HA -0.072 4.278 4.350 0.000 0.000 0.270 109 T C 0.033 174.890 174.700 0.263 0.000 1.147 109 T CA 1.157 63.323 62.100 0.109 0.000 1.089 109 T CB -0.384 68.558 68.868 0.122 0.000 0.875 109 T HN 0.553 nan 8.240 nan 0.000 0.541 110 F N 0.455 120.447 119.950 0.070 0.000 2.746 110 F HA 0.487 5.014 4.527 0.000 0.000 0.311 110 F C -2.408 173.573 175.800 0.301 0.000 1.135 110 F CA -1.239 56.880 58.000 0.199 0.000 0.954 110 F CB 0.634 39.770 39.000 0.228 0.000 1.276 110 F HN 0.103 nan 8.300 nan 0.000 0.440 111 W N 4.334 125.230 121.300 -0.673 0.000 2.982 111 W HA 0.693 5.353 4.660 0.000 0.000 0.344 111 W C -2.280 173.907 176.519 -0.554 0.000 1.215 111 W CA -1.096 56.013 57.345 -0.392 0.000 1.182 111 W CB 0.475 29.833 29.460 -0.170 0.000 1.437 111 W HN 0.963 nan 8.180 nan 0.000 0.570 112 K N -0.556 119.657 120.400 -0.311 0.000 2.809 112 K HA 0.457 4.777 4.320 0.000 0.000 0.293 112 K C -1.922 174.520 176.600 -0.264 0.000 1.061 112 K CA -0.768 55.335 56.287 -0.306 0.000 0.837 112 K CB 0.840 33.318 32.500 -0.036 0.000 1.524 112 K HN 0.278 nan 8.250 nan 0.000 0.370 113 W N 1.926 123.127 121.300 -0.164 0.000 2.316 113 W HA 0.439 5.100 4.660 0.000 0.000 0.321 113 W C 1.036 177.561 176.519 0.010 0.000 1.203 113 W CA -0.476 56.804 57.345 -0.107 0.000 1.214 113 W CB 0.907 30.289 29.460 -0.131 0.000 1.169 113 W HN 0.623 nan 8.180 nan 0.000 0.561 114 I N 0.215 120.874 120.570 0.148 0.000 4.147 114 I HA 0.420 4.590 4.170 0.000 0.000 0.329 114 I C 0.137 176.339 176.117 0.141 0.000 1.424 114 I CA -0.145 61.251 61.300 0.160 0.000 1.127 114 I CB -0.144 37.930 38.000 0.123 0.000 1.128 114 I HN 0.221 nan 8.210 nan 0.000 0.417 115 S N -0.127 115.678 115.700 0.174 0.000 2.656 115 S HA 0.375 4.845 4.470 0.000 0.000 0.265 115 S C 0.022 174.735 174.600 0.188 0.000 1.132 115 S CA -0.880 57.409 58.200 0.148 0.000 0.819 115 S CB 0.497 63.755 63.200 0.098 0.000 1.119 115 S HN 0.167 nan 8.310 nan 0.000 0.476 116 L N 1.405 122.699 121.223 0.119 0.000 2.721 116 L HA 0.075 4.415 4.340 0.000 0.000 0.241 116 L C 0.641 177.585 176.870 0.125 0.000 1.168 116 L CA 1.246 56.138 54.840 0.087 0.000 0.866 116 L CB -1.569 40.520 42.059 0.049 0.000 0.996 116 L HN 0.862 nan 8.230 nan 0.000 0.451 117 N N -3.101 115.723 118.700 0.206 0.000 3.262 117 N HA -0.002 4.738 4.740 0.000 0.000 0.168 117 N C -0.642 174.912 175.510 0.074 0.000 1.135 117 N CA -0.284 52.898 53.050 0.220 0.000 2.492 117 N CB -0.388 38.155 38.487 0.093 0.000 1.319 117 N HN -0.157 nan 8.380 nan 0.000 0.744 118 T N -0.059 114.506 114.554 0.019 0.000 3.071 118 T HA 0.435 4.785 4.350 0.000 0.000 0.311 118 T C -1.165 173.243 174.700 -0.486 0.000 1.042 118 T CA -0.541 61.415 62.100 -0.240 0.000 1.028 118 T CB 2.172 70.965 68.868 -0.126 0.000 1.068 118 T HN 0.011 nan 8.240 nan 0.000 0.451 119 V N 2.714 122.199 119.914 -0.715 0.000 2.370 119 V HA 0.697 4.818 4.120 0.000 0.000 0.279 119 V C 0.433 176.351 176.094 -0.293 0.000 1.029 119 V CA -0.783 61.042 62.300 -0.792 0.000 0.870 119 V CB 1.268 32.480 31.823 -1.019 0.000 0.984 119 V HN 1.106 nan 8.190 nan 0.000 0.451 120 A N 6.692 129.387 122.820 -0.207 0.000 2.354 120 A HA 0.728 5.048 4.320 0.000 0.000 0.281 120 A C -0.776 176.849 177.584 0.069 0.000 1.174 120 A CA -0.219 51.767 52.037 -0.086 0.000 0.828 120 A CB -0.025 18.908 19.000 -0.111 0.000 1.099 120 A HN 0.638 nan 8.150 nan 0.000 0.516 121 L N 2.671 123.975 121.223 0.135 0.000 2.334 121 L HA 0.571 4.912 4.340 0.000 0.000 0.276 121 L C -0.232 176.725 176.870 0.146 0.000 1.014 121 L CA -0.312 54.648 54.840 0.200 0.000 0.815 121 L CB 1.967 44.123 42.059 0.162 0.000 1.268 121 L HN 0.357 nan 8.230 nan 0.000 0.428 122 V N 1.503 121.526 119.914 0.181 0.000 2.357 122 V HA 0.364 4.485 4.120 0.000 0.000 0.281 122 V C 0.422 176.596 176.094 0.133 0.000 1.015 122 V CA -0.663 61.724 62.300 0.145 0.000 0.827 122 V CB 1.427 33.363 31.823 0.189 0.000 1.018 122 V HN 0.961 nan 8.190 nan 0.000 0.432 123 T N -0.129 114.505 114.554 0.133 0.000 2.652 123 T HA 0.039 4.389 4.350 0.000 0.000 0.319 123 T C 1.047 175.794 174.700 0.077 0.000 1.029 123 T CA 0.057 62.204 62.100 0.079 0.000 0.990 123 T CB 0.544 69.475 68.868 0.105 0.000 1.098 123 T HN 0.500 nan 8.240 nan 0.000 0.520 124 D N 0.618 121.049 120.400 0.052 0.000 2.378 124 D HA -0.080 4.560 4.640 0.000 0.000 0.222 124 D C 0.802 177.137 176.300 0.057 0.000 0.980 124 D CA 0.947 54.979 54.000 0.053 0.000 0.907 124 D CB -0.314 40.507 40.800 0.035 0.000 0.899 124 D HN 0.766 nan 8.370 nan 0.000 0.527 125 N N -1.166 117.571 118.700 0.062 0.000 2.261 125 N HA 0.312 5.053 4.740 0.000 0.000 0.241 125 N C -0.669 174.850 175.510 0.016 0.000 1.374 125 N CA -0.151 52.928 53.050 0.048 0.000 0.802 125 N CB 0.431 38.941 38.487 0.039 0.000 1.339 125 N HN 0.030 nan 8.380 nan 0.000 0.498 126 A N -0.680 122.139 122.820 -0.001 0.000 2.566 126 A HA 0.722 5.042 4.320 0.000 0.000 0.290 126 A C -1.946 175.449 177.584 -0.315 0.000 1.071 126 A CA -0.637 51.269 52.037 -0.217 0.000 0.658 126 A CB 1.180 19.995 19.000 -0.308 0.000 1.285 126 A HN 0.085 nan 8.150 nan 0.000 0.427 127 V N 1.513 120.953 119.914 -0.791 0.000 2.376 127 V HA 0.543 4.663 4.120 0.000 0.000 0.287 127 V C -1.507 174.185 176.094 -0.670 0.000 1.015 127 V CA -0.322 61.555 62.300 -0.706 0.000 0.834 127 V CB 0.689 31.816 31.823 -1.159 0.000 1.001 127 V HN 0.693 nan 8.190 nan 0.000 0.428 128 Y N 2.161 122.327 120.300 -0.224 0.000 2.446 128 Y HA 0.540 5.090 4.550 0.000 0.000 0.338 128 Y C 0.528 176.507 175.900 0.133 0.000 1.055 128 Y CA -1.095 56.948 58.100 -0.095 0.000 1.101 128 Y CB 1.325 39.744 38.460 -0.069 0.000 1.221 128 Y HN 0.566 nan 8.280 nan 0.000 0.460 129 H N 1.860 120.999 119.070 0.115 0.000 2.572 129 H HA 0.050 4.606 4.556 0.000 0.000 0.248 129 H C -1.262 174.164 175.328 0.163 0.000 1.397 129 H CA -0.710 55.403 56.048 0.108 0.000 1.319 129 H CB 0.467 30.283 29.762 0.090 0.000 1.452 129 H HN 0.706 nan 8.280 nan 0.000 0.535 130 W N 3.581 124.902 121.300 0.036 0.000 2.316 130 W HA 0.261 4.921 4.660 0.000 0.000 0.311 130 W C -0.373 176.097 176.519 -0.081 0.000 1.217 130 W CA -0.635 56.685 57.345 -0.042 0.000 1.199 130 W CB 1.290 30.698 29.460 -0.087 0.000 1.202 130 W HN 0.221 nan 8.180 nan 0.000 0.528 131 S N 5.533 121.090 115.700 -0.240 0.000 2.565 131 S HA 0.375 4.845 4.470 0.000 0.000 0.290 131 S C 0.942 175.166 174.600 -0.627 0.000 1.150 131 S CA -0.606 57.370 58.200 -0.373 0.000 1.058 131 S CB 0.928 64.070 63.200 -0.096 0.000 1.032 131 S HN 0.602 nan 8.310 nan 0.000 0.510 132 M N 1.910 121.222 119.600 -0.480 0.000 2.419 132 M HA 0.303 4.783 4.480 0.000 0.000 0.264 132 M C 0.353 176.573 176.300 -0.134 0.000 1.082 132 M CA 0.822 55.902 55.300 -0.367 0.000 1.119 132 M CB -0.520 31.979 32.600 -0.169 0.000 1.398 132 M HN 0.475 nan 8.290 nan 0.000 0.453 133 E N 1.641 121.795 120.200 -0.076 0.000 2.319 133 E HA 0.547 4.897 4.350 0.000 0.000 0.268 133 E C 0.571 177.179 176.600 0.014 0.000 1.050 133 E CA -0.094 56.297 56.400 -0.015 0.000 0.878 133 E CB 0.734 30.434 29.700 -0.001 0.000 1.066 133 E HN 0.400 nan 8.360 nan 0.000 0.406 134 G N 1.901 110.719 108.800 0.030 0.000 2.698 134 G HA2 -0.291 3.669 3.960 0.000 0.000 0.233 134 G HA3 -0.291 3.669 3.960 0.000 0.000 0.233 134 G C -0.037 174.909 174.900 0.075 0.000 1.352 134 G CA -0.054 45.074 45.100 0.047 0.000 0.879 134 G HN 0.574 nan 8.290 nan 0.000 0.567 135 E N -0.232 120.016 120.200 0.081 0.000 2.526 135 E HA 0.384 4.734 4.350 0.000 0.000 0.208 135 E C 1.379 178.046 176.600 0.112 0.000 0.997 135 E CA 0.540 56.999 56.400 0.098 0.000 0.961 135 E CB 0.764 30.500 29.700 0.060 0.000 1.030 135 E HN 0.768 nan 8.360 nan 0.000 0.483 136 S N 1.143 116.912 115.700 0.115 0.000 2.540 136 S HA -0.076 4.394 4.470 0.000 0.000 0.272 136 S C 0.349 175.026 174.600 0.128 0.000 1.357 136 S CA 0.139 58.403 58.200 0.107 0.000 1.011 136 S CB 0.368 63.641 63.200 0.122 0.000 0.852 136 S HN 0.258 nan 8.310 nan 0.000 0.535 137 Q N 1.496 121.284 119.800 -0.020 0.000 2.814 137 Q HA 0.590 4.930 4.340 0.000 0.000 0.283 137 Q C -2.958 172.901 176.000 -0.236 0.000 1.071 137 Q CA -2.556 53.034 55.803 -0.356 0.000 0.849 137 Q CB -0.232 28.174 28.738 -0.554 0.000 1.437 137 Q HN 0.332 nan 8.270 nan 0.000 0.492 138 P HA -0.043 nan 4.420 nan 0.000 0.256 138 P C -0.920 176.422 177.300 0.070 0.000 1.173 138 P CA 0.356 63.376 63.100 -0.135 0.000 0.768 138 P CB 0.272 31.751 31.700 -0.369 0.000 0.758 139 V N 5.570 125.581 119.914 0.163 0.000 2.258 139 V HA 0.087 4.207 4.120 0.000 0.000 0.258 139 V C 0.960 177.084 176.094 0.050 0.000 1.121 139 V CA -0.567 61.798 62.300 0.108 0.000 0.942 139 V CB -0.339 31.544 31.823 0.100 0.000 1.170 139 V HN 0.473 nan 8.190 nan 0.000 0.487 140 K N 3.725 124.141 120.400 0.027 0.000 2.530 140 K HA -0.022 4.298 4.320 0.000 0.000 0.280 140 K C 0.904 177.264 176.600 -0.399 0.000 1.004 140 K CA 0.391 56.406 56.287 -0.454 0.000 1.071 140 K CB 0.440 32.610 32.500 -0.549 0.000 0.876 140 K HN 0.435 nan 8.250 nan 0.000 0.487 141 M N 3.964 123.215 119.600 -0.582 0.000 2.653 141 M HA 0.176 4.656 4.480 0.000 0.000 0.259 141 M C -0.219 175.808 176.300 -0.455 0.000 1.244 141 M CA 0.651 55.669 55.300 -0.469 0.000 1.163 141 M CB -0.438 31.831 32.600 -0.552 0.000 1.309 141 M HN 0.627 nan 8.290 nan 0.000 0.509 142 F N -2.048 117.540 119.950 -0.603 0.000 2.829 142 F HA 0.455 4.982 4.527 0.000 0.000 0.319 142 F C -1.823 173.758 175.800 -0.365 0.000 1.153 142 F CA -1.998 55.653 58.000 -0.581 0.000 0.912 142 F CB 0.274 38.619 39.000 -1.091 0.000 1.292 142 F HN -0.160 nan 8.300 nan 0.000 0.447 143 D N 1.479 121.897 120.400 0.031 0.000 2.253 143 D HA 0.333 4.973 4.640 0.000 0.000 0.249 143 D C -0.356 176.063 176.300 0.197 0.000 1.049 143 D CA -0.538 53.465 54.000 0.006 0.000 0.929 143 D CB 1.586 42.395 40.800 0.016 0.000 1.176 143 D HN 0.486 nan 8.370 nan 0.000 0.437 144 R N 0.449 121.023 120.500 0.123 0.000 2.694 144 R HA 0.072 4.412 4.340 0.000 0.000 0.268 144 R C 0.609 177.032 176.300 0.206 0.000 1.061 144 R CA -0.246 55.981 56.100 0.212 0.000 1.133 144 R CB 0.538 30.922 30.300 0.139 0.000 1.020 144 R HN 0.462 nan 8.270 nan 0.000 0.475 145 H N 0.226 119.372 119.070 0.126 0.000 2.488 145 H HA 0.023 4.579 4.556 0.000 0.000 0.347 145 H C 0.822 176.186 175.328 0.061 0.000 1.174 145 H CA 0.112 56.208 56.048 0.080 0.000 1.307 145 H CB 1.972 31.773 29.762 0.064 0.000 1.517 145 H HN 0.580 nan 8.280 nan 0.000 0.554 146 S N 2.200 117.909 115.700 0.016 0.000 2.400 146 S HA -0.169 4.301 4.470 0.000 0.000 0.232 146 S C 1.877 176.637 174.600 0.266 0.000 1.025 146 S CA 1.672 59.937 58.200 0.108 0.000 0.993 146 S CB -0.099 63.078 63.200 -0.039 0.000 0.808 146 S HN 0.674 nan 8.310 nan 0.000 0.478 147 S N 1.725 117.738 115.700 0.522 0.000 2.377 147 S HA -0.074 4.396 4.470 0.000 0.000 0.224 147 S C 1.018 175.693 174.600 0.124 0.000 1.042 147 S CA 1.311 59.623 58.200 0.187 0.000 1.086 147 S CB -0.637 62.542 63.200 -0.035 0.000 0.995 147 S HN 0.586 nan 8.310 nan 0.000 0.428 148 L N 2.027 123.329 121.223 0.132 0.000 2.416 148 L HA 0.318 4.658 4.340 0.000 0.000 0.243 148 L C 0.106 177.038 176.870 0.104 0.000 1.373 148 L CA -0.519 54.383 54.840 0.103 0.000 1.227 148 L CB -0.958 41.166 42.059 0.110 0.000 1.428 148 L HN 0.137 nan 8.230 nan 0.000 0.425 149 A N 1.584 124.457 122.820 0.089 0.000 2.444 149 A HA 0.585 4.905 4.320 0.000 0.000 0.332 149 A C 1.102 178.722 177.584 0.060 0.000 1.430 149 A CA 0.064 52.144 52.037 0.072 0.000 0.975 149 A CB 0.274 19.313 19.000 0.064 0.000 1.147 149 A HN 0.747 nan 8.150 nan 0.000 0.524 150 G N 1.138 109.974 108.800 0.060 0.000 2.422 150 G HA2 -0.130 3.830 3.960 0.000 0.000 0.290 150 G HA3 -0.130 3.830 3.960 0.000 0.000 0.290 150 G C -0.125 174.809 174.900 0.057 0.000 1.059 150 G CA 0.021 45.155 45.100 0.057 0.000 1.242 150 G HN 1.274 nan 8.290 nan 0.000 0.520 151 C N 1.489 120.826 119.300 0.062 0.000 2.397 151 C HA 0.525 4.985 4.460 0.000 0.000 0.325 151 C C 0.666 175.695 174.990 0.066 0.000 1.201 151 C CA -1.085 57.967 59.018 0.057 0.000 1.377 151 C CB 1.513 29.285 27.740 0.053 0.000 2.038 151 C HN 0.788 nan 8.230 nan 0.000 0.457 152 Q N 2.643 122.488 119.800 0.075 0.000 2.604 152 Q HA -0.039 4.301 4.340 0.000 0.000 0.307 152 Q C 0.166 176.216 176.000 0.083 0.000 1.208 152 Q CA 0.378 56.246 55.803 0.108 0.000 1.059 152 Q CB 0.242 29.044 28.738 0.107 0.000 1.127 152 Q HN 0.609 nan 8.270 nan 0.000 0.425 153 I N 7.121 127.731 120.570 0.067 0.000 2.705 153 I HA -0.171 3.999 4.170 0.000 0.000 0.291 153 I C 1.364 177.379 176.117 -0.169 0.000 1.146 153 I CA 0.756 61.995 61.300 -0.102 0.000 1.383 153 I CB -0.698 37.177 38.000 -0.208 0.000 1.454 153 I HN 0.668 nan 8.210 nan 0.000 0.581 154 I N 2.047 122.576 120.570 -0.069 0.000 3.578 154 I HA 0.202 4.373 4.170 0.000 0.000 0.295 154 I C 0.572 176.753 176.117 0.107 0.000 1.280 154 I CA 0.429 61.767 61.300 0.063 0.000 1.347 154 I CB 0.060 38.062 38.000 0.002 0.000 1.051 154 I HN 0.513 nan 8.210 nan 0.000 0.460 155 N N 0.259 118.864 118.700 -0.158 0.000 3.322 155 N HA 0.257 4.997 4.740 0.000 0.000 0.233 155 N C -2.268 173.326 175.510 0.140 0.000 1.399 155 N CA -0.419 52.689 53.050 0.097 0.000 0.894 155 N CB 2.097 40.710 38.487 0.209 0.000 1.440 155 N HN 0.113 nan 8.380 nan 0.000 0.503 156 Y N 1.500 121.948 120.300 0.247 0.000 2.287 156 Y HA 0.445 4.995 4.550 0.000 0.000 0.321 156 Y C -1.140 174.960 175.900 0.333 0.000 1.173 156 Y CA -0.568 57.707 58.100 0.293 0.000 1.124 156 Y CB 0.620 39.312 38.460 0.386 0.000 1.201 156 Y HN 0.395 nan 8.280 nan 0.000 0.421 157 R N 3.155 123.562 120.500 -0.155 0.000 2.856 157 R HA 0.799 5.139 4.340 0.000 0.000 0.258 157 R C -0.997 175.311 176.300 0.014 0.000 1.066 157 R CA -1.022 55.092 56.100 0.023 0.000 1.045 157 R CB 1.945 32.301 30.300 0.094 0.000 1.178 157 R HN 0.653 nan 8.270 nan 0.000 0.499 158 T N 0.285 115.008 114.554 0.282 0.000 2.916 158 T HA 0.131 4.482 4.350 0.000 0.000 0.305 158 T C -1.048 173.813 174.700 0.269 0.000 1.119 158 T CA -0.721 61.546 62.100 0.277 0.000 1.008 158 T CB 2.417 71.410 68.868 0.208 0.000 1.129 158 T HN 0.597 nan 8.240 nan 0.000 0.480 159 D N 1.029 121.329 120.400 -0.166 0.000 2.358 159 D HA 0.570 5.210 4.640 0.000 0.000 0.244 159 D C 1.402 177.690 176.300 -0.020 0.000 1.163 159 D CA 0.053 53.858 54.000 -0.324 0.000 0.945 159 D CB 0.824 41.235 40.800 -0.648 0.000 1.152 159 D HN 0.497 nan 8.370 nan 0.000 0.451 160 A N 2.386 125.215 122.820 0.014 0.000 1.849 160 A HA -0.229 4.091 4.320 0.000 0.000 0.216 160 A C 1.763 179.380 177.584 0.055 0.000 1.225 160 A CA 1.899 53.967 52.037 0.052 0.000 0.653 160 A CB -0.896 18.131 19.000 0.046 0.000 0.844 160 A HN 0.657 nan 8.150 nan 0.000 0.453 161 K N 0.300 120.729 120.400 0.049 0.000 2.640 161 K HA -0.053 4.267 4.320 0.000 0.000 0.193 161 K C 0.467 177.120 176.600 0.088 0.000 1.036 161 K CA 0.781 57.108 56.287 0.068 0.000 0.962 161 K CB -0.466 32.077 32.500 0.072 0.000 0.791 161 K HN 0.613 nan 8.250 nan 0.000 0.491 162 Q N -1.079 118.774 119.800 0.090 0.000 2.436 162 Q HA -0.323 4.017 4.340 0.000 0.000 0.264 162 Q C 0.163 176.247 176.000 0.141 0.000 1.093 162 Q CA 1.056 56.940 55.803 0.136 0.000 0.994 162 Q CB -1.215 27.631 28.738 0.180 0.000 1.434 162 Q HN 0.327 nan 8.270 nan 0.000 0.520 163 K N -1.045 119.426 120.400 0.119 0.000 2.374 163 K HA 0.079 4.399 4.320 0.000 0.000 0.196 163 K C -0.564 175.972 176.600 -0.108 0.000 1.023 163 K CA 0.347 56.665 56.287 0.051 0.000 1.103 163 K CB 0.478 33.019 32.500 0.069 0.000 0.848 163 K HN 0.169 nan 8.250 nan 0.000 0.528 164 W N 1.215 122.431 121.300 -0.141 0.000 2.900 164 W HA 0.423 5.083 4.660 0.000 0.000 0.336 164 W C -1.110 175.328 176.519 -0.136 0.000 1.064 164 W CA -0.566 56.657 57.345 -0.204 0.000 1.237 164 W CB 1.037 30.230 29.460 -0.446 0.000 1.391 164 W HN -0.260 nan 8.180 nan 0.000 0.468 165 L N 4.666 126.053 121.223 0.274 0.000 2.365 165 L HA 0.718 5.058 4.340 0.000 0.000 0.273 165 L C -0.981 176.071 176.870 0.303 0.000 1.000 165 L CA -1.351 53.681 54.840 0.320 0.000 0.819 165 L CB 1.581 43.931 42.059 0.484 0.000 1.284 165 L HN 0.187 nan 8.230 nan 0.000 0.418 166 L N 3.865 125.225 121.223 0.228 0.000 2.376 166 L HA 0.620 4.960 4.340 0.000 0.000 0.275 166 L C -1.314 175.611 176.870 0.092 0.000 0.987 166 L CA -0.431 54.492 54.840 0.137 0.000 0.828 166 L CB 1.806 43.907 42.059 0.069 0.000 1.249 166 L HN 0.506 nan 8.230 nan 0.000 0.409 167 L N 4.528 125.886 121.223 0.225 0.000 2.313 167 L HA 0.770 5.110 4.340 0.000 0.000 0.283 167 L C -0.537 176.431 176.870 0.163 0.000 1.013 167 L CA 0.338 55.373 54.840 0.325 0.000 0.816 167 L CB 1.934 44.276 42.059 0.472 0.000 1.236 167 L HN 0.735 nan 8.230 nan 0.000 0.419 168 T N 3.530 118.152 114.554 0.113 0.000 2.855 168 T HA 0.898 5.248 4.350 0.000 0.000 0.281 168 T C -0.077 174.642 174.700 0.032 0.000 1.007 168 T CA -0.355 61.789 62.100 0.074 0.000 1.009 168 T CB 1.635 70.557 68.868 0.089 0.000 0.983 168 T HN 0.878 nan 8.240 nan 0.000 0.455 169 G N 0.931 109.761 108.800 0.050 0.000 2.708 169 G HA2 0.840 4.800 3.960 0.000 0.000 0.289 169 G HA3 0.840 4.800 3.960 0.000 0.000 0.289 169 G C -1.378 173.555 174.900 0.054 0.000 1.416 169 G CA -0.980 44.144 45.100 0.039 0.000 0.829 169 G HN 0.947 nan 8.290 nan 0.000 0.480 170 I N -2.681 117.915 120.570 0.043 0.000 3.279 170 I HA 0.924 5.094 4.170 0.000 0.000 0.315 170 I C -0.697 175.431 176.117 0.018 0.000 1.187 170 I CA -1.237 60.079 61.300 0.026 0.000 0.953 170 I CB 2.345 40.346 38.000 0.002 0.000 1.279 170 I HN 0.831 nan 8.210 nan 0.000 0.465 171 S N 0.988 116.684 115.700 -0.007 0.000 2.556 171 S HA 0.806 5.276 4.470 0.000 0.000 0.280 171 S C -0.854 173.729 174.600 -0.029 0.000 1.141 171 S CA -0.560 57.639 58.200 -0.001 0.000 0.883 171 S CB 1.221 64.427 63.200 0.011 0.000 1.103 171 S HN 1.327 nan 8.310 nan 0.000 0.453 172 A N 1.959 124.770 122.820 -0.015 0.000 2.304 172 A HA 0.846 5.166 4.320 0.000 0.000 0.301 172 A C -0.123 177.453 177.584 -0.013 0.000 1.132 172 A CA -0.593 51.430 52.037 -0.023 0.000 0.819 172 A CB 0.473 19.474 19.000 0.001 0.000 1.094 172 A HN 1.408 nan 8.150 nan 0.000 0.492 173 Q N 1.177 120.965 119.800 -0.019 0.000 2.913 173 Q HA 0.370 4.710 4.340 0.000 0.000 0.208 173 Q C -0.638 175.354 176.000 -0.013 0.000 0.848 173 Q CA -0.144 55.653 55.803 -0.010 0.000 1.227 173 Q CB -0.100 28.633 28.738 -0.008 0.000 1.647 173 Q HN 1.017 nan 8.270 nan 0.000 0.591 174 Q N 2.556 122.353 119.800 -0.005 0.000 2.493 174 Q HA -0.313 4.028 4.340 0.000 0.000 0.278 174 Q C -0.551 175.446 176.000 -0.006 0.000 1.198 174 Q CA 1.226 57.027 55.803 -0.004 0.000 0.880 174 Q CB -1.383 27.351 28.738 -0.007 0.000 1.260 174 Q HN 1.042 nan 8.270 nan 0.000 0.470 175 N N -1.699 117.000 118.700 -0.000 0.000 2.927 175 N HA -0.196 4.544 4.740 0.000 0.000 0.215 175 N C -0.608 174.895 175.510 -0.011 0.000 0.868 175 N CA 2.123 55.177 53.050 0.007 0.000 1.075 175 N CB -0.665 37.830 38.487 0.014 0.000 0.989 175 N HN 0.609 nan 8.380 nan 0.000 0.609 176 R N 0.976 121.453 120.500 -0.039 0.000 2.459 176 R HA 0.532 4.872 4.340 0.000 0.000 0.281 176 R C -0.023 176.187 176.300 -0.150 0.000 1.050 176 R CA -0.461 55.586 56.100 -0.089 0.000 1.055 176 R CB 1.350 31.604 30.300 -0.078 0.000 1.045 176 R HN -0.155 nan 8.270 nan 0.000 0.495 177 V N 3.693 123.408 119.914 -0.332 0.000 2.304 177 V HA 0.129 4.249 4.120 0.000 0.000 0.269 177 V C 0.006 175.874 176.094 -0.377 0.000 1.036 177 V CA -0.636 61.390 62.300 -0.457 0.000 0.840 177 V CB 1.273 32.524 31.823 -0.954 0.000 1.036 177 V HN 0.471 nan 8.190 nan 0.000 0.466 178 V N 4.568 124.402 119.914 -0.132 0.000 2.432 178 V HA 0.487 4.607 4.120 0.000 0.000 0.271 178 V C 1.040 177.184 176.094 0.083 0.000 1.046 178 V CA -0.115 62.197 62.300 0.019 0.000 0.945 178 V CB 1.364 33.184 31.823 -0.006 0.000 0.992 178 V HN 0.884 nan 8.190 nan 0.000 0.471 179 G N 3.896 112.856 108.800 0.267 0.000 2.325 179 G HA2 0.611 4.571 3.960 0.000 0.000 0.298 179 G HA3 0.611 4.571 3.960 0.000 0.000 0.298 179 G C -0.247 174.716 174.900 0.104 0.000 1.134 179 G CA -0.090 45.184 45.100 0.291 0.000 0.876 179 G HN 1.061 nan 8.290 nan 0.000 0.452 180 A N 3.583 126.447 122.820 0.073 0.000 2.330 180 A HA 0.822 5.142 4.320 0.000 0.000 0.313 180 A C -0.003 177.596 177.584 0.024 0.000 1.124 180 A CA -0.631 51.423 52.037 0.027 0.000 0.774 180 A CB 1.067 20.079 19.000 0.021 0.000 1.198 180 A HN 0.674 nan 8.150 nan 0.000 0.465 181 M N 1.176 120.767 119.600 -0.015 0.000 2.724 181 M HA 0.529 5.009 4.480 0.000 0.000 0.310 181 M C -0.442 175.819 176.300 -0.065 0.000 1.217 181 M CA -0.492 54.797 55.300 -0.018 0.000 0.894 181 M CB 2.198 34.775 32.600 -0.038 0.000 1.719 181 M HN 0.764 nan 8.290 nan 0.000 0.479 182 Q N 2.401 122.184 119.800 -0.028 0.000 2.290 182 Q HA 0.497 4.838 4.340 0.000 0.000 0.269 182 Q C -2.196 173.764 176.000 -0.066 0.000 1.016 182 Q CA -0.706 55.062 55.803 -0.059 0.000 0.754 182 Q CB 2.208 30.969 28.738 0.038 0.000 1.247 182 Q HN 0.651 nan 8.270 nan 0.000 0.451 183 L N 5.393 126.538 121.223 -0.131 0.000 2.276 183 L HA 0.474 4.815 4.340 0.000 0.000 0.286 183 L C -1.901 174.895 176.870 -0.123 0.000 1.024 183 L CA -0.362 54.407 54.840 -0.118 0.000 0.826 183 L CB 0.926 42.838 42.059 -0.245 0.000 1.211 183 L HN 0.623 nan 8.230 nan 0.000 0.422 184 Y N 3.539 123.626 120.300 -0.354 0.000 2.487 184 Y HA 0.695 5.245 4.550 0.000 0.000 0.337 184 Y C -0.484 175.147 175.900 -0.449 0.000 1.076 184 Y CA -0.520 57.282 58.100 -0.496 0.000 1.115 184 Y CB 1.946 39.802 38.460 -1.005 0.000 1.235 184 Y HN 0.653 nan 8.280 nan 0.000 0.468 185 S N 4.320 119.362 115.700 -1.097 0.000 2.498 185 S HA 0.359 4.829 4.470 0.000 0.000 0.317 185 S C 0.558 174.521 174.600 -1.062 0.000 1.090 185 S CA -0.336 57.144 58.200 -1.200 0.000 1.089 185 S CB 0.642 62.932 63.200 -1.517 0.000 0.997 185 S HN 0.911 nan 8.310 nan 0.000 0.470 186 V N 1.661 121.321 119.914 -0.424 0.000 2.626 186 V HA 0.045 4.166 4.120 0.000 0.000 0.252 186 V C 1.184 177.156 176.094 -0.204 0.000 1.067 186 V CA 1.487 63.766 62.300 -0.036 0.000 1.081 186 V CB -0.537 31.334 31.823 0.081 0.000 0.686 186 V HN 0.750 nan 8.190 nan 0.000 0.468 187 D N 0.568 120.764 120.400 -0.339 0.000 2.336 187 D HA 0.113 4.753 4.640 0.000 0.000 0.229 187 D C 1.761 177.895 176.300 -0.277 0.000 1.061 187 D CA 0.517 54.369 54.000 -0.246 0.000 0.875 187 D CB 0.218 40.895 40.800 -0.205 0.000 0.904 187 D HN 0.594 nan 8.370 nan 0.000 0.525 188 R N -0.090 120.166 120.500 -0.405 0.000 2.551 188 R HA 0.047 4.387 4.340 0.000 0.000 0.316 188 R C -0.017 176.058 176.300 -0.375 0.000 0.934 188 R CA -0.407 55.478 56.100 -0.357 0.000 1.117 188 R CB 0.878 30.938 30.300 -0.401 0.000 1.626 188 R HN -0.218 nan 8.270 nan 0.000 0.513 189 K N 0.828 120.936 120.400 -0.487 0.000 3.078 189 K HA -0.141 4.179 4.320 0.000 0.000 0.261 189 K C -0.715 175.668 176.600 -0.360 0.000 0.947 189 K CA 0.629 56.708 56.287 -0.346 0.000 0.702 189 K CB -2.083 30.380 32.500 -0.062 0.000 1.318 189 K HN 0.082 nan 8.250 nan 0.000 0.473 190 V N 0.157 119.675 119.914 -0.659 0.000 2.577 190 V HA 0.303 4.423 4.120 0.000 0.000 0.303 190 V C 0.525 176.379 176.094 -0.400 0.000 1.042 190 V CA -0.797 61.276 62.300 -0.378 0.000 0.872 190 V CB 2.342 33.994 31.823 -0.285 0.000 0.998 190 V HN 0.309 nan 8.190 nan 0.000 0.423 191 S N 2.460 118.085 115.700 -0.125 0.000 2.694 191 S HA 0.779 5.249 4.470 0.000 0.000 0.278 191 S C -0.613 173.951 174.600 -0.059 0.000 1.152 191 S CA -0.530 57.638 58.200 -0.054 0.000 1.010 191 S CB 1.389 64.654 63.200 0.108 0.000 1.104 191 S HN 0.768 nan 8.310 nan 0.000 0.547 192 Q N 0.737 120.493 119.800 -0.074 0.000 2.597 192 Q HA 0.325 4.665 4.340 0.000 0.000 0.227 192 Q C -3.159 172.730 176.000 -0.185 0.000 0.803 192 Q CA -1.015 54.726 55.803 -0.103 0.000 1.030 192 Q CB 1.002 29.683 28.738 -0.094 0.000 1.559 192 Q HN 0.176 nan 8.270 nan 0.000 0.481 193 P HA 0.420 nan 4.420 nan 0.000 0.271 193 P C -0.651 176.537 177.300 -0.186 0.000 1.218 193 P CA 0.014 62.918 63.100 -0.327 0.000 0.780 193 P CB 0.634 32.072 31.700 -0.437 0.000 0.901 194 I N 0.958 121.429 120.570 -0.165 0.000 2.649 194 I HA 0.172 4.342 4.170 0.000 0.000 0.289 194 I C -0.011 176.047 176.117 -0.099 0.000 1.222 194 I CA -0.710 60.505 61.300 -0.142 0.000 1.046 194 I CB 2.346 40.192 38.000 -0.257 0.000 1.272 194 I HN 0.288 nan 8.210 nan 0.000 0.425 195 E N 5.061 125.246 120.200 -0.025 0.000 2.129 195 E HA 0.559 4.909 4.350 0.000 0.000 0.283 195 E C -0.362 176.277 176.600 0.066 0.000 1.080 195 E CA -0.116 56.284 56.400 0.001 0.000 0.867 195 E CB 0.969 30.671 29.700 0.004 0.000 1.056 195 E HN 0.815 nan 8.360 nan 0.000 0.404 196 G N 2.916 111.737 108.800 0.036 0.000 2.660 196 G HA2 0.209 4.169 3.960 0.000 0.000 0.290 196 G HA3 0.209 4.169 3.960 0.000 0.000 0.290 196 G C -0.758 174.216 174.900 0.123 0.000 1.432 196 G CA -0.464 44.722 45.100 0.142 0.000 0.807 196 G HN 0.684 nan 8.290 nan 0.000 0.485 197 H N -0.495 118.692 119.070 0.193 0.000 2.373 197 H HA 0.576 5.132 4.556 0.000 0.000 0.290 197 H C 1.175 176.604 175.328 0.168 0.000 0.989 197 H CA 0.515 56.666 56.048 0.171 0.000 1.250 197 H CB 1.185 31.081 29.762 0.224 0.000 1.477 197 H HN 0.681 nan 8.280 nan 0.000 0.551 198 A N 0.552 123.554 122.820 0.302 0.000 2.469 198 A HA 0.835 5.155 4.320 0.000 0.000 0.299 198 A C -1.323 176.351 177.584 0.149 0.000 1.098 198 A CA 0.068 52.224 52.037 0.198 0.000 0.737 198 A CB 1.678 20.786 19.000 0.180 0.000 1.312 198 A HN 0.395 nan 8.150 nan 0.000 0.414 199 A N -0.078 122.790 122.820 0.081 0.000 2.540 199 A HA 0.952 5.272 4.320 0.000 0.000 0.291 199 A C -0.581 176.957 177.584 -0.077 0.000 1.083 199 A CA 0.158 52.184 52.037 -0.019 0.000 0.650 199 A CB 0.733 19.721 19.000 -0.019 0.000 1.292 199 A HN 2.639 nan 8.150 nan 0.000 0.435 200 S N -0.607 114.978 115.700 -0.191 0.000 2.578 200 S HA 0.699 5.169 4.470 0.000 0.000 0.285 200 S C -1.021 173.476 174.600 -0.172 0.000 1.126 200 S CA -0.674 57.444 58.200 -0.137 0.000 0.878 200 S CB 0.150 63.355 63.200 0.009 0.000 1.091 200 S HN 1.052 nan 8.310 nan 0.000 0.450 201 F N 1.453 121.470 119.950 0.110 0.000 2.352 201 F HA 0.872 5.399 4.527 0.000 0.000 0.304 201 F C 1.064 176.887 175.800 0.039 0.000 1.215 201 F CA 0.375 58.429 58.000 0.090 0.000 1.121 201 F CB 0.995 40.059 39.000 0.107 0.000 1.329 201 F HN 1.142 nan 8.300 nan 0.000 0.528 202 A N 0.281 123.240 122.820 0.232 0.000 2.583 202 A HA 0.494 4.814 4.320 0.000 0.000 0.298 202 A C -1.689 175.946 177.584 0.085 0.000 1.055 202 A CA -0.961 51.147 52.037 0.119 0.000 0.714 202 A CB 1.247 20.274 19.000 0.045 0.000 1.277 202 A HN 0.482 nan 8.150 nan 0.000 0.406 203 Q N 0.915 120.767 119.800 0.087 0.000 2.278 203 Q HA 0.601 4.941 4.340 0.000 0.000 0.257 203 Q C -1.600 174.485 176.000 0.142 0.000 0.928 203 Q CA 0.008 55.856 55.803 0.076 0.000 0.932 203 Q CB 1.842 30.613 28.738 0.054 0.000 1.221 203 Q HN 0.640 nan 8.270 nan 0.000 0.434 204 F N 1.765 121.665 119.950 -0.084 0.000 2.557 204 F HA 0.335 4.862 4.527 0.000 0.000 0.316 204 F C -0.787 174.984 175.800 -0.050 0.000 1.141 204 F CA -0.894 57.055 58.000 -0.085 0.000 0.922 204 F CB 1.508 40.401 39.000 -0.177 0.000 1.194 204 F HN 0.293 nan 8.300 nan 0.000 0.443 205 K N 7.928 127.950 120.400 -0.630 0.000 2.264 205 K HA 0.447 4.767 4.320 0.000 0.000 0.277 205 K C -0.243 175.866 176.600 -0.818 0.000 1.067 205 K CA -0.504 55.475 56.287 -0.514 0.000 0.900 205 K CB 0.736 33.070 32.500 -0.275 0.000 1.124 205 K HN 0.797 nan 8.250 nan 0.000 0.469 206 M N 1.839 121.131 119.600 -0.512 0.000 2.113 206 M HA 0.057 4.537 4.480 0.000 0.000 0.288 206 M C 0.448 176.652 176.300 -0.160 0.000 1.225 206 M CA 0.412 55.550 55.300 -0.269 0.000 1.148 206 M CB 0.278 32.916 32.600 0.062 0.000 1.388 206 M HN 0.505 nan 8.290 nan 0.000 0.469 207 E N 0.070 120.243 120.200 -0.045 0.000 2.398 207 E HA 0.156 4.506 4.350 0.000 0.000 0.263 207 E C 0.949 177.539 176.600 -0.017 0.000 1.046 207 E CA 0.757 57.142 56.400 -0.026 0.000 0.908 207 E CB 0.527 30.236 29.700 0.014 0.000 0.963 207 E HN 0.844 nan 8.360 nan 0.000 0.431 208 G N 3.369 112.157 108.800 -0.020 0.000 2.623 208 G HA2 -0.369 3.591 3.960 0.000 0.000 0.241 208 G HA3 -0.369 3.591 3.960 0.000 0.000 0.241 208 G C 0.469 175.360 174.900 -0.016 0.000 1.114 208 G CA 0.541 45.633 45.100 -0.012 0.000 0.682 208 G HN 0.586 nan 8.290 nan 0.000 0.524 209 N N 1.140 119.828 118.700 -0.020 0.000 2.292 209 N HA 0.361 5.101 4.740 0.000 0.000 0.242 209 N C 1.396 176.890 175.510 -0.026 0.000 1.243 209 N CA 0.960 53.999 53.050 -0.018 0.000 0.851 209 N CB 0.702 39.175 38.487 -0.023 0.000 1.093 209 N HN 0.711 nan 8.380 nan 0.000 0.450 210 A N 1.988 124.799 122.820 -0.014 0.000 1.898 210 A HA 0.000 4.320 4.320 0.000 0.000 0.214 210 A C 0.660 178.233 177.584 -0.018 0.000 1.183 210 A CA 1.191 53.220 52.037 -0.013 0.000 0.622 210 A CB 0.052 19.050 19.000 -0.003 0.000 0.824 210 A HN 0.569 nan 8.150 nan 0.000 0.444 211 E N 0.043 120.233 120.200 -0.016 0.000 2.320 211 E HA 0.347 4.697 4.350 0.000 0.000 0.264 211 E C -0.955 175.626 176.600 -0.033 0.000 0.923 211 E CA -0.688 55.701 56.400 -0.018 0.000 0.796 211 E CB 1.299 30.998 29.700 -0.002 0.000 1.262 211 E HN 0.616 nan 8.360 nan 0.000 0.428 212 E N 0.070 120.249 120.200 -0.036 0.000 2.290 212 E HA 0.309 4.659 4.350 0.000 0.000 0.277 212 E C -0.675 175.915 176.600 -0.018 0.000 1.035 212 E CA -0.303 56.067 56.400 -0.050 0.000 0.873 212 E CB 0.556 30.233 29.700 -0.038 0.000 1.029 212 E HN 0.061 nan 8.360 nan 0.000 0.419 213 S N 3.031 118.725 115.700 -0.009 0.000 2.548 213 S HA 0.106 4.577 4.470 0.000 0.000 0.277 213 S C -0.172 174.420 174.600 -0.012 0.000 1.315 213 S CA -0.747 57.462 58.200 0.015 0.000 1.050 213 S CB 1.104 64.347 63.200 0.072 0.000 0.918 213 S HN 0.537 nan 8.310 nan 0.000 0.497 214 T N 4.565 119.092 114.554 -0.045 0.000 2.739 214 T HA 0.297 4.647 4.350 0.000 0.000 0.298 214 T C 0.100 174.737 174.700 -0.105 0.000 0.929 214 T CA -0.238 61.809 62.100 -0.088 0.000 1.014 214 T CB -0.418 68.345 68.868 -0.175 0.000 0.914 214 T HN 0.345 nan 8.240 nan 0.000 0.509 215 L N 3.381 124.568 121.223 -0.061 0.000 2.343 215 L HA 0.616 4.957 4.340 0.000 0.000 0.275 215 L C -0.313 176.663 176.870 0.177 0.000 1.056 215 L CA -1.059 53.749 54.840 -0.053 0.000 0.804 215 L CB 1.012 42.924 42.059 -0.246 0.000 1.203 215 L HN 0.556 nan 8.230 nan 0.000 0.440 216 F N 3.218 123.192 119.950 0.041 0.000 2.434 216 F HA 0.459 4.986 4.527 0.000 0.000 0.355 216 F C -0.399 175.436 175.800 0.058 0.000 1.115 216 F CA -0.936 57.123 58.000 0.098 0.000 1.010 216 F CB 0.924 39.989 39.000 0.109 0.000 1.234 216 F HN 0.453 nan 8.300 nan 0.000 0.439 217 C N 7.761 126.774 119.300 -0.479 0.000 2.399 217 C HA 0.945 5.405 4.460 0.000 0.000 0.348 217 C C -0.890 173.764 174.990 -0.561 0.000 1.183 217 C CA -0.360 58.382 59.018 -0.459 0.000 2.023 217 C CB 0.466 28.051 27.740 -0.258 0.000 2.361 217 C HN 0.947 nan 8.230 nan 0.000 0.521 218 F N 2.373 121.962 119.950 -0.601 0.000 2.740 218 F HA 0.662 5.189 4.527 0.000 0.000 0.312 218 F C -0.918 174.690 175.800 -0.320 0.000 1.121 218 F CA -0.183 57.546 58.000 -0.452 0.000 0.977 218 F CB 0.116 38.784 39.000 -0.553 0.000 1.265 218 F HN 0.932 nan 8.300 nan 0.000 0.443 219 A N 2.214 124.809 122.820 -0.374 0.000 2.435 219 A HA 1.009 5.329 4.320 0.000 0.000 0.296 219 A C -1.441 176.052 177.584 -0.151 0.000 1.147 219 A CA -0.521 51.243 52.037 -0.455 0.000 0.775 219 A CB 1.839 20.668 19.000 -0.286 0.000 1.340 219 A HN 2.362 nan 8.150 nan 0.000 0.427 220 V N -0.249 119.555 119.914 -0.183 0.000 3.234 220 V HA 0.673 4.793 4.120 0.000 0.000 0.280 220 V C -1.664 174.338 176.094 -0.153 0.000 1.580 220 V CA -0.647 61.539 62.300 -0.189 0.000 1.032 220 V CB 2.125 33.815 31.823 -0.222 0.000 1.203 220 V HN 1.087 nan 8.190 nan 0.000 0.459 221 R N 2.645 123.021 120.500 -0.208 0.000 2.407 221 R HA 0.713 5.053 4.340 0.000 0.000 0.298 221 R C -0.213 175.979 176.300 -0.180 0.000 1.166 221 R CA 0.351 56.349 56.100 -0.170 0.000 1.006 221 R CB 1.130 31.272 30.300 -0.263 0.000 1.145 221 R HN 1.160 nan 8.270 nan 0.000 0.538 222 G N 0.937 109.642 108.800 -0.159 0.000 3.042 222 G HA2 0.124 4.084 3.960 0.000 0.000 0.278 222 G HA3 0.124 4.084 3.960 0.000 0.000 0.278 222 G C 0.011 174.862 174.900 -0.081 0.000 1.371 222 G CA -0.500 44.530 45.100 -0.116 0.000 1.009 222 G HN 0.579 nan 8.290 nan 0.000 0.523 223 Q N -0.505 119.262 119.800 -0.055 0.000 2.114 223 Q HA -0.320 4.020 4.340 0.000 0.000 0.218 223 Q C 1.827 177.806 176.000 -0.036 0.000 1.064 223 Q CA 2.343 58.123 55.803 -0.039 0.000 0.926 223 Q CB -0.415 28.309 28.738 -0.023 0.000 1.067 223 Q HN 0.631 nan 8.270 nan 0.000 0.439 224 A N 1.113 123.917 122.820 -0.028 0.000 3.037 224 A HA 0.470 4.790 4.320 0.000 0.000 0.272 224 A C 0.792 178.359 177.584 -0.028 0.000 1.723 224 A CA 0.365 52.390 52.037 -0.020 0.000 1.413 224 A CB -1.159 17.837 19.000 -0.006 0.000 1.112 224 A HN 0.536 nan 8.150 nan 0.000 0.606 225 G N 0.934 109.710 108.800 -0.039 0.000 2.578 225 G HA2 0.144 4.104 3.960 0.000 0.000 0.284 225 G HA3 0.144 4.104 3.960 0.000 0.000 0.284 225 G C 0.505 175.362 174.900 -0.072 0.000 1.283 225 G CA -0.007 45.068 45.100 -0.043 0.000 0.944 225 G HN 1.886 nan 8.290 nan 0.000 0.558 226 G N -0.313 108.481 108.800 -0.009 0.000 2.557 226 G HA2 0.649 4.609 3.960 0.000 0.000 0.310 226 G HA3 0.649 4.609 3.960 0.000 0.000 0.310 226 G C -0.475 174.425 174.900 0.000 0.000 1.328 226 G CA -0.229 44.885 45.100 0.022 0.000 0.945 226 G HN 0.553 nan 8.290 nan 0.000 0.494 227 K N 0.786 121.098 120.400 -0.146 0.000 2.352 227 K HA 0.715 5.035 4.320 0.000 0.000 0.240 227 K C -1.417 174.843 176.600 -0.567 0.000 1.017 227 K CA -1.089 55.013 56.287 -0.308 0.000 0.851 227 K CB 2.680 34.998 32.500 -0.303 0.000 1.261 227 K HN 0.466 nan 8.250 nan 0.000 0.451 228 L N 0.547 121.321 121.223 -0.748 0.000 2.505 228 L HA 0.418 4.758 4.340 0.000 0.000 0.266 228 L C -1.574 174.769 176.870 -0.879 0.000 0.954 228 L CA -0.224 54.081 54.840 -0.892 0.000 0.852 228 L CB 1.591 43.184 42.059 -0.777 0.000 1.282 228 L HN 0.511 nan 8.230 nan 0.000 0.403 229 H N 5.845 124.476 119.070 -0.731 0.000 2.492 229 H HA 0.641 5.198 4.556 0.000 0.000 0.345 229 H C -0.806 174.339 175.328 -0.305 0.000 1.136 229 H CA -0.706 55.079 56.048 -0.438 0.000 1.202 229 H CB 2.289 31.864 29.762 -0.312 0.000 1.524 229 H HN 0.655 nan 8.280 nan 0.000 0.506 230 I N 4.544 125.133 120.570 0.031 0.000 2.521 230 I HA 0.281 4.451 4.170 0.000 0.000 0.277 230 I C -0.042 176.240 176.117 0.274 0.000 1.054 230 I CA -0.378 60.963 61.300 0.069 0.000 1.117 230 I CB 0.849 38.902 38.000 0.088 0.000 1.217 230 I HN 0.376 nan 8.210 nan 0.000 0.469 231 I N 1.549 122.269 120.570 0.250 0.000 2.545 231 I HA 0.587 4.758 4.170 0.000 0.000 0.292 231 I C -0.310 175.965 176.117 0.264 0.000 1.040 231 I CA -0.662 60.831 61.300 0.322 0.000 1.068 231 I CB 2.231 40.390 38.000 0.265 0.000 1.251 231 I HN 0.528 nan 8.210 nan 0.000 0.424 232 E N 5.058 125.431 120.200 0.288 0.000 2.392 232 E HA 0.336 4.686 4.350 0.000 0.000 0.264 232 E C -0.703 175.887 176.600 -0.016 0.000 1.024 232 E CA -0.634 55.836 56.400 0.115 0.000 0.903 232 E CB 1.258 31.071 29.700 0.188 0.000 0.963 232 E HN 0.610 nan 8.360 nan 0.000 0.432 233 V N 1.917 121.692 119.914 -0.232 0.000 2.532 233 V HA 0.849 4.969 4.120 0.000 0.000 0.295 233 V C 0.641 176.481 176.094 -0.424 0.000 1.041 233 V CA 0.001 61.937 62.300 -0.606 0.000 0.926 233 V CB 0.573 31.458 31.823 -1.563 0.000 0.992 233 V HN 1.057 nan 8.190 nan 0.000 0.457 234 G N 3.337 112.081 108.800 -0.093 0.000 2.860 234 G HA2 -0.033 3.927 3.960 0.000 0.000 0.553 234 G HA3 -0.033 3.927 3.960 0.000 0.000 0.553 234 G C -0.118 174.851 174.900 0.115 0.000 1.439 234 G CA -0.306 44.938 45.100 0.241 0.000 0.879 234 G HN 2.210 nan 8.290 nan 0.000 0.545 235 T N 0.531 115.159 114.554 0.124 0.000 2.729 235 T HA 0.577 4.927 4.350 0.000 0.000 0.296 235 T C -1.657 173.084 174.700 0.068 0.000 0.928 235 T CA -0.765 61.384 62.100 0.081 0.000 1.045 235 T CB 1.138 70.047 68.868 0.069 0.000 0.902 235 T HN 0.635 nan 8.240 nan 0.000 0.500 236 P HA 0.047 nan 4.420 nan 0.000 0.270 236 P C -2.295 175.033 177.300 0.046 0.000 1.181 236 P CA -0.634 62.499 63.100 0.055 0.000 0.767 236 P CB -0.495 31.241 31.700 0.061 0.000 0.799 237 P HA 0.032 nan 4.420 nan 0.000 0.269 237 P C -0.428 176.889 177.300 0.028 0.000 1.215 237 P CA 0.123 63.243 63.100 0.032 0.000 0.780 237 P CB 0.130 31.845 31.700 0.024 0.000 0.898 238 T N 0.553 115.122 114.554 0.025 0.000 2.937 238 T HA 0.294 4.645 4.350 0.000 0.000 0.316 238 T C 1.059 175.769 174.700 0.018 0.000 1.079 238 T CA 0.554 62.666 62.100 0.021 0.000 1.131 238 T CB -0.387 68.492 68.868 0.018 0.000 1.000 238 T HN 0.860 nan 8.240 nan 0.000 0.549 239 G N 1.721 110.530 108.800 0.016 0.000 2.372 239 G HA2 -0.234 3.726 3.960 0.000 0.000 0.297 239 G HA3 -0.234 3.726 3.960 0.000 0.000 0.297 239 G C -0.196 174.713 174.900 0.015 0.000 1.005 239 G CA 0.019 45.127 45.100 0.014 0.000 1.173 239 G HN 1.025 nan 8.290 nan 0.000 0.511 240 N N -0.931 117.781 118.700 0.020 0.000 2.493 240 N HA 0.341 5.081 4.740 0.000 0.000 0.279 240 N C -0.378 175.152 175.510 0.034 0.000 1.082 240 N CA -0.553 52.512 53.050 0.024 0.000 0.963 240 N CB 1.257 39.759 38.487 0.025 0.000 1.627 240 N HN 0.480 nan 8.380 nan 0.000 0.499 241 Q N 3.866 123.689 119.800 0.037 0.000 2.364 241 Q HA 0.292 4.632 4.340 0.000 0.000 0.267 241 Q C -2.095 173.949 176.000 0.073 0.000 0.999 241 Q CA -1.209 54.621 55.803 0.045 0.000 0.886 241 Q CB 0.702 29.464 28.738 0.040 0.000 1.243 241 Q HN 0.371 nan 8.270 nan 0.000 0.415 242 P HA -0.011 nan 4.420 nan 0.000 0.274 242 P C -1.059 176.333 177.300 0.153 0.000 1.246 242 P CA -0.158 63.004 63.100 0.103 0.000 0.795 242 P CB 0.402 32.142 31.700 0.067 0.000 1.006 243 F N 2.758 122.739 119.950 0.053 0.000 2.413 243 F HA 0.337 4.864 4.527 0.000 0.000 0.359 243 F C -1.983 173.846 175.800 0.049 0.000 1.122 243 F CA -2.794 55.249 58.000 0.072 0.000 1.160 243 F CB 0.050 39.106 39.000 0.094 0.000 1.146 243 F HN 0.124 nan 8.300 nan 0.000 0.514 244 P HA -0.068 nan 4.420 nan 0.000 0.256 244 P C -1.004 175.975 177.300 -0.536 0.000 1.189 244 P CA 0.019 62.848 63.100 -0.450 0.000 0.808 244 P CB -0.109 31.340 31.700 -0.418 0.000 0.793 245 K N 3.790 124.076 120.400 -0.189 0.000 2.036 245 K HA 0.007 4.328 4.320 0.000 0.000 0.246 245 K C 0.108 176.665 176.600 -0.071 0.000 1.148 245 K CA -0.152 56.109 56.287 -0.042 0.000 1.200 245 K CB -0.183 32.328 32.500 0.018 0.000 0.964 245 K HN 0.143 nan 8.250 nan 0.000 0.364 246 K N 1.741 122.096 120.400 -0.075 0.000 2.168 246 K HA 0.358 4.678 4.320 0.000 0.000 0.258 246 K C -0.110 176.506 176.600 0.026 0.000 1.010 246 K CA -0.540 55.720 56.287 -0.045 0.000 0.929 246 K CB 1.390 33.870 32.500 -0.033 0.000 0.998 246 K HN 0.716 nan 8.250 nan 0.000 0.479 247 A N 0.973 123.802 122.820 0.016 0.000 2.562 247 A HA 0.350 4.670 4.320 0.000 0.000 0.297 247 A C -0.395 177.187 177.584 -0.003 0.000 1.100 247 A CA -0.724 51.361 52.037 0.081 0.000 0.914 247 A CB -0.071 19.085 19.000 0.260 0.000 1.490 247 A HN 0.429 nan 8.150 nan 0.000 0.391 248 V N -0.712 119.143 119.914 -0.099 0.000 3.488 248 V HA 0.981 5.101 4.120 0.000 0.000 0.291 248 V C -0.455 175.537 176.094 -0.169 0.000 1.163 248 V CA -0.461 61.778 62.300 -0.102 0.000 0.971 248 V CB 1.521 33.297 31.823 -0.078 0.000 1.245 248 V HN 0.784 nan 8.190 nan 0.000 0.456 249 D N -0.218 120.111 120.400 -0.117 0.000 2.340 249 D HA 0.557 5.197 4.640 0.000 0.000 0.240 249 D C -0.625 175.628 176.300 -0.078 0.000 1.001 249 D CA -0.637 53.296 54.000 -0.111 0.000 0.888 249 D CB 1.805 42.586 40.800 -0.032 0.000 1.310 249 D HN 0.681 nan 8.370 nan 0.000 0.474 250 V N 1.421 121.291 119.914 -0.074 0.000 2.398 250 V HA 0.519 4.639 4.120 0.000 0.000 0.286 250 V C -1.316 174.802 176.094 0.040 0.000 1.026 250 V CA -0.864 61.381 62.300 -0.091 0.000 0.868 250 V CB 0.740 32.414 31.823 -0.248 0.000 0.982 250 V HN 0.508 nan 8.190 nan 0.000 0.443 251 F N 8.061 127.869 119.950 -0.237 0.000 2.396 251 F HA 0.705 5.232 4.527 0.000 0.000 0.343 251 F C -0.996 174.599 175.800 -0.342 0.000 1.104 251 F CA -1.482 56.446 58.000 -0.121 0.000 1.161 251 F CB 1.023 39.980 39.000 -0.070 0.000 1.146 251 F HN 0.454 nan 8.300 nan 0.000 0.522 252 F N 7.025 126.626 119.950 -0.583 0.000 2.500 252 F HA 0.396 4.923 4.527 0.000 0.000 0.349 252 F C -2.080 173.079 175.800 -1.068 0.000 1.127 252 F CA -2.524 55.005 58.000 -0.785 0.000 0.998 252 F CB 0.686 39.488 39.000 -0.330 0.000 1.237 252 F HN 0.337 nan 8.300 nan 0.000 0.439 253 P HA 0.044 nan 4.420 nan 0.000 0.271 253 P C -2.335 174.883 177.300 -0.136 0.000 1.238 253 P CA -0.899 61.854 63.100 -0.578 0.000 0.794 253 P CB 0.761 32.204 31.700 -0.429 0.000 0.959 254 P HA -0.135 nan 4.420 nan 0.000 0.218 254 P C 1.076 178.420 177.300 0.073 0.000 1.149 254 P CA 1.573 64.715 63.100 0.069 0.000 0.817 254 P CB -0.101 31.655 31.700 0.094 0.000 0.785 255 E N -0.207 120.044 120.200 0.084 0.000 2.274 255 E HA 0.014 4.364 4.350 0.000 0.000 0.194 255 E C 1.009 177.756 176.600 0.245 0.000 0.996 255 E CA 0.614 57.102 56.400 0.147 0.000 0.840 255 E CB -0.654 29.139 29.700 0.154 0.000 0.772 255 E HN 0.119 nan 8.360 nan 0.000 0.491 256 A N 1.355 124.263 122.820 0.146 0.000 3.000 256 A HA 0.179 4.500 4.320 0.000 0.000 0.315 256 A C 0.715 178.253 177.584 -0.077 0.000 1.434 256 A CA -0.447 51.623 52.037 0.054 0.000 1.108 256 A CB 0.068 18.986 19.000 -0.137 0.000 1.171 256 A HN 0.071 nan 8.150 nan 0.000 0.524 257 Q N 0.659 120.471 119.800 0.020 0.000 2.134 257 Q HA -0.033 4.307 4.340 0.000 0.000 0.195 257 Q C 0.387 176.346 176.000 -0.068 0.000 0.958 257 Q CA 0.809 56.611 55.803 -0.002 0.000 0.840 257 Q CB 0.060 28.841 28.738 0.071 0.000 0.918 257 Q HN 0.786 nan 8.270 nan 0.000 0.467 258 N N 1.387 120.070 118.700 -0.029 0.000 2.320 258 N HA 0.058 4.798 4.740 0.000 0.000 0.237 258 N C -0.800 174.676 175.510 -0.056 0.000 1.129 258 N CA 0.101 53.167 53.050 0.026 0.000 0.854 258 N CB 0.311 38.911 38.487 0.189 0.000 1.083 258 N HN 0.177 nan 8.380 nan 0.000 0.504 259 D N 0.911 121.006 120.400 -0.509 0.000 2.354 259 D HA 0.429 5.069 4.640 0.000 0.000 0.247 259 D C -0.420 175.916 176.300 0.060 0.000 1.138 259 D CA -0.152 53.516 54.000 -0.554 0.000 0.958 259 D CB 0.618 40.989 40.800 -0.714 0.000 1.144 259 D HN 0.136 nan 8.370 nan 0.000 0.458 260 F N -2.369 117.626 119.950 0.075 0.000 2.770 260 F HA 0.504 5.031 4.527 0.000 0.000 0.313 260 F C -3.038 172.910 175.800 0.246 0.000 1.154 260 F CA -2.243 55.856 58.000 0.164 0.000 0.923 260 F CB 0.333 39.292 39.000 -0.067 0.000 1.301 260 F HN 0.071 nan 8.300 nan 0.000 0.449 261 P HA 0.181 nan 4.420 nan 0.000 0.268 261 P C 0.121 177.582 177.300 0.269 0.000 1.204 261 P CA 0.094 63.416 63.100 0.370 0.000 0.768 261 P CB 1.600 33.543 31.700 0.405 0.000 0.842 262 V N 2.288 122.283 119.914 0.134 0.000 3.251 262 V HA 0.616 4.736 4.120 0.000 0.000 0.239 262 V C -0.049 176.114 176.094 0.115 0.000 1.332 262 V CA 1.023 63.377 62.300 0.090 0.000 1.224 262 V CB 0.100 31.902 31.823 -0.035 0.000 1.004 262 V HN 0.532 nan 8.190 nan 0.000 0.464 263 A N 1.210 124.101 122.820 0.117 0.000 2.475 263 A HA 0.869 5.189 4.320 0.000 0.000 0.301 263 A C -0.983 176.685 177.584 0.139 0.000 1.059 263 A CA -0.480 51.629 52.037 0.120 0.000 0.710 263 A CB 1.879 20.934 19.000 0.092 0.000 1.288 263 A HN 0.444 nan 8.150 nan 0.000 0.408 264 M N 1.775 121.456 119.600 0.134 0.000 2.324 264 M HA 0.467 4.947 4.480 0.000 0.000 0.288 264 M C -1.955 174.432 176.300 0.145 0.000 1.097 264 M CA -0.360 55.025 55.300 0.142 0.000 0.928 264 M CB 2.057 34.713 32.600 0.093 0.000 1.648 264 M HN 0.717 nan 8.290 nan 0.000 0.460 265 Q N 5.026 124.948 119.800 0.203 0.000 2.289 265 Q HA 0.575 4.915 4.340 0.000 0.000 0.270 265 Q C -1.535 174.644 176.000 0.298 0.000 1.038 265 Q CA -0.371 55.562 55.803 0.215 0.000 0.812 265 Q CB 2.965 31.816 28.738 0.189 0.000 1.300 265 Q HN 0.813 nan 8.270 nan 0.000 0.427 266 I N 0.831 121.526 120.570 0.208 0.000 2.404 266 I HA 0.299 4.469 4.170 0.000 0.000 0.293 266 I C 0.445 176.673 176.117 0.186 0.000 0.992 266 I CA -0.727 60.672 61.300 0.165 0.000 1.149 266 I CB 1.990 40.030 38.000 0.066 0.000 1.315 266 I HN 0.374 nan 8.210 nan 0.000 0.446 267 S N 4.601 120.422 115.700 0.202 0.000 2.523 267 S HA 0.161 4.632 4.470 0.000 0.000 0.275 267 S C 0.954 175.607 174.600 0.087 0.000 1.281 267 S CA -0.385 57.923 58.200 0.180 0.000 1.050 267 S CB 0.734 64.095 63.200 0.268 0.000 0.937 267 S HN 0.578 nan 8.310 nan 0.000 0.492 268 E N 3.945 124.176 120.200 0.052 0.000 2.190 268 E HA -0.026 4.324 4.350 0.000 0.000 0.191 268 E C 1.397 178.008 176.600 0.018 0.000 0.978 268 E CA 0.496 56.927 56.400 0.052 0.000 0.839 268 E CB -0.101 29.626 29.700 0.045 0.000 0.787 268 E HN 0.738 nan 8.360 nan 0.000 0.473 269 K N 0.159 120.509 120.400 -0.084 0.000 2.574 269 K HA -0.102 4.218 4.320 0.000 0.000 0.193 269 K C 0.659 177.104 176.600 -0.259 0.000 1.035 269 K CA 0.945 57.103 56.287 -0.216 0.000 0.982 269 K CB 0.065 32.340 32.500 -0.376 0.000 0.795 269 K HN 0.230 nan 8.250 nan 0.000 0.491 270 H N -1.847 117.263 119.070 0.067 0.000 3.935 270 H HA 0.079 4.635 4.556 0.000 0.000 0.264 270 H C -0.817 174.533 175.328 0.036 0.000 1.148 270 H CA -0.333 55.744 56.048 0.048 0.000 1.177 270 H CB 0.962 30.746 29.762 0.037 0.000 1.511 270 H HN 0.159 nan 8.280 nan 0.000 0.745 271 D N 1.646 122.131 120.400 0.141 0.000 2.697 271 D HA -0.124 4.516 4.640 0.000 0.000 0.238 271 D C -0.869 175.419 176.300 -0.019 0.000 1.152 271 D CA 0.628 54.670 54.000 0.069 0.000 0.666 271 D CB -0.957 39.933 40.800 0.149 0.000 1.037 271 D HN 0.118 nan 8.370 nan 0.000 0.423 272 V N 0.677 120.563 119.914 -0.048 0.000 2.524 272 V HA 0.251 4.371 4.120 0.000 0.000 0.297 272 V C 0.541 176.462 176.094 -0.289 0.000 1.035 272 V CA -0.961 61.232 62.300 -0.178 0.000 0.867 272 V CB 2.320 33.983 31.823 -0.267 0.000 1.004 272 V HN 0.002 nan 8.190 nan 0.000 0.426 273 V N 5.092 124.896 119.914 -0.184 0.000 2.555 273 V HA 0.369 4.490 4.120 0.000 0.000 0.286 273 V C -0.312 175.696 176.094 -0.143 0.000 1.044 273 V CA -0.013 62.231 62.300 -0.094 0.000 1.026 273 V CB 0.647 32.468 31.823 -0.004 0.000 0.981 273 V HN 0.616 nan 8.190 nan 0.000 0.480 274 F N 5.157 125.184 119.950 0.128 0.000 2.415 274 F HA 0.639 5.166 4.527 0.000 0.000 0.348 274 F C -0.126 175.766 175.800 0.153 0.000 1.119 274 F CA -0.616 57.466 58.000 0.137 0.000 1.069 274 F CB 1.585 40.649 39.000 0.107 0.000 1.124 274 F HN 0.293 nan 8.300 nan 0.000 0.472 275 L N 5.269 126.714 121.223 0.371 0.000 2.362 275 L HA 0.680 5.020 4.340 0.000 0.000 0.275 275 L C -1.141 175.893 176.870 0.274 0.000 0.998 275 L CA -0.537 54.489 54.840 0.309 0.000 0.820 275 L CB 1.386 43.657 42.059 0.354 0.000 1.270 275 L HN 0.500 nan 8.230 nan 0.000 0.415 276 I N 3.245 123.938 120.570 0.205 0.000 2.509 276 I HA 0.497 4.667 4.170 0.000 0.000 0.293 276 I C -0.101 176.096 176.117 0.133 0.000 1.020 276 I CA -0.498 60.890 61.300 0.147 0.000 1.088 276 I CB 2.424 40.485 38.000 0.101 0.000 1.267 276 I HN 0.733 nan 8.210 nan 0.000 0.430 277 T N 1.210 115.835 114.554 0.118 0.000 2.945 277 T HA 0.340 4.690 4.350 0.000 0.000 0.286 277 T C 0.822 175.518 174.700 -0.006 0.000 1.025 277 T CA -0.748 61.401 62.100 0.083 0.000 1.039 277 T CB 2.130 71.098 68.868 0.166 0.000 1.068 277 T HN 0.647 nan 8.240 nan 0.000 0.497 278 K N 0.004 120.274 120.400 -0.217 0.000 2.044 278 K HA -0.178 4.142 4.320 0.000 0.000 0.210 278 K C 1.507 178.159 176.600 0.087 0.000 1.049 278 K CA 1.621 57.782 56.287 -0.211 0.000 0.927 278 K CB -0.397 31.735 32.500 -0.614 0.000 0.713 278 K HN 0.678 nan 8.250 nan 0.000 0.443 279 Y N -0.367 119.896 120.300 -0.061 0.000 2.465 279 Y HA -0.055 4.495 4.550 0.000 0.000 0.289 279 Y C 1.560 177.385 175.900 -0.124 0.000 1.150 279 Y CA 1.211 59.303 58.100 -0.014 0.000 1.293 279 Y CB -0.229 38.327 38.460 0.159 0.000 0.977 279 Y HN 0.452 nan 8.280 nan 0.000 0.556 280 G N -2.083 106.745 108.800 0.047 0.000 2.151 280 G HA2 -0.233 3.727 3.960 0.000 0.000 0.156 280 G HA3 -0.233 3.727 3.960 0.000 0.000 0.156 280 G C -0.453 174.322 174.900 -0.208 0.000 1.017 280 G CA -0.589 44.457 45.100 -0.090 0.000 0.686 280 G HN 0.266 nan 8.290 nan 0.000 0.503 281 Y N -1.038 119.224 120.300 -0.064 0.000 2.376 281 Y HA 0.754 5.305 4.550 0.000 0.000 0.325 281 Y C 0.497 176.279 175.900 -0.197 0.000 1.199 281 Y CA -1.120 56.867 58.100 -0.190 0.000 1.206 281 Y CB 1.519 39.781 38.460 -0.330 0.000 1.229 281 Y HN 0.204 nan 8.280 nan 0.000 0.480 282 I N 2.309 122.829 120.570 -0.084 0.000 2.474 282 I HA 0.389 4.559 4.170 0.000 0.000 0.294 282 I C -1.055 174.944 176.117 -0.197 0.000 1.005 282 I CA -0.515 60.773 61.300 -0.021 0.000 1.113 282 I CB 0.774 38.839 38.000 0.108 0.000 1.289 282 I HN 0.547 nan 8.210 nan 0.000 0.436 283 H N 7.005 126.123 119.070 0.081 0.000 2.690 283 H HA 0.571 5.127 4.556 0.000 0.000 0.368 283 H C -1.236 174.047 175.328 -0.076 0.000 1.150 283 H CA -0.651 55.355 56.048 -0.071 0.000 1.174 283 H CB 2.393 32.142 29.762 -0.021 0.000 1.684 283 H HN 0.439 nan 8.280 nan 0.000 0.538 284 L N 3.173 124.291 121.223 -0.176 0.000 2.356 284 L HA 0.365 4.705 4.340 0.000 0.000 0.277 284 L C -1.317 175.269 176.870 -0.473 0.000 0.996 284 L CA -0.687 54.029 54.840 -0.207 0.000 0.822 284 L CB 1.222 43.241 42.059 -0.067 0.000 1.256 284 L HN 0.520 nan 8.230 nan 0.000 0.413 285 Y N 0.991 121.236 120.300 -0.092 0.000 2.442 285 Y HA 0.235 4.785 4.550 0.000 0.000 0.344 285 Y C -0.012 175.818 175.900 -0.117 0.000 0.976 285 Y CA -1.038 57.011 58.100 -0.086 0.000 1.040 285 Y CB 1.824 40.225 38.460 -0.098 0.000 1.228 285 Y HN 0.445 nan 8.280 nan 0.000 0.451 286 D N 2.726 123.167 120.400 0.067 0.000 2.383 286 D HA -0.024 4.616 4.640 0.000 0.000 0.252 286 D C 0.736 177.013 176.300 -0.037 0.000 1.166 286 D CA 0.131 54.129 54.000 -0.003 0.000 0.879 286 D CB 1.359 42.165 40.800 0.010 0.000 1.164 286 D HN 0.619 nan 8.370 nan 0.000 0.462 287 L N 5.244 126.395 121.223 -0.121 0.000 1.955 287 L HA -0.147 4.193 4.340 0.000 0.000 0.213 287 L C 2.197 178.920 176.870 -0.245 0.000 1.072 287 L CA 2.155 56.861 54.840 -0.223 0.000 0.755 287 L CB -0.904 40.947 42.059 -0.346 0.000 0.888 287 L HN 0.720 nan 8.230 nan 0.000 0.432 288 E N -1.112 118.864 120.200 -0.373 0.000 2.019 288 E HA -0.325 4.025 4.350 0.000 0.000 0.208 288 E C 2.043 178.693 176.600 0.082 0.000 1.030 288 E CA 2.756 59.048 56.400 -0.180 0.000 0.856 288 E CB -0.416 29.233 29.700 -0.084 0.000 0.781 288 E HN 0.699 nan 8.360 nan 0.000 0.471 289 T N -2.986 111.587 114.554 0.031 0.000 2.701 289 T HA 0.027 4.377 4.350 0.000 0.000 0.263 289 T C 1.638 176.347 174.700 0.016 0.000 1.040 289 T CA 2.069 64.182 62.100 0.023 0.000 1.147 289 T CB -0.322 68.559 68.868 0.023 0.000 0.865 289 T HN 0.619 nan 8.240 nan 0.000 0.426 290 G N 0.860 109.673 108.800 0.022 0.000 2.179 290 G HA2 -0.170 3.790 3.960 0.000 0.000 0.220 290 G HA3 -0.170 3.790 3.960 0.000 0.000 0.220 290 G C 0.326 175.271 174.900 0.076 0.000 0.990 290 G CA 0.477 45.585 45.100 0.014 0.000 0.646 290 G HN 1.290 nan 8.290 nan 0.000 0.517 291 T N -1.315 113.287 114.554 0.081 0.000 2.901 291 T HA 0.432 4.782 4.350 0.000 0.000 0.301 291 T C 0.911 175.706 174.700 0.158 0.000 1.012 291 T CA 0.121 62.281 62.100 0.100 0.000 1.135 291 T CB 1.563 70.459 68.868 0.046 0.000 0.936 291 T HN 1.204 nan 8.240 nan 0.000 0.539 292 C N 4.862 124.259 119.300 0.160 0.000 2.629 292 C HA 0.375 4.835 4.460 0.000 0.000 0.410 292 C C 1.612 176.561 174.990 -0.068 0.000 1.339 292 C CA -0.642 58.339 59.018 -0.061 0.000 1.810 292 C CB -2.040 25.665 27.740 -0.059 0.000 2.549 292 C HN 0.974 nan 8.230 nan 0.000 0.589 293 I N 3.598 124.102 120.570 -0.110 0.000 3.339 293 I HA 0.222 4.392 4.170 0.000 0.000 0.285 293 I C -0.104 176.157 176.117 0.241 0.000 1.201 293 I CA 0.312 61.648 61.300 0.060 0.000 1.434 293 I CB -0.050 37.973 38.000 0.039 0.000 1.152 293 I HN 0.705 nan 8.210 nan 0.000 0.443 294 Y N 0.889 121.151 120.300 -0.062 0.000 2.573 294 Y HA 0.562 5.112 4.550 0.000 0.000 0.328 294 Y C -1.577 174.286 175.900 -0.061 0.000 1.170 294 Y CA -1.428 56.663 58.100 -0.014 0.000 1.078 294 Y CB 1.276 39.694 38.460 -0.069 0.000 1.341 294 Y HN -0.195 nan 8.280 nan 0.000 0.459 295 M N 4.357 123.593 119.600 -0.607 0.000 2.631 295 M HA 0.515 4.995 4.480 0.000 0.000 0.288 295 M C -1.494 174.313 176.300 -0.822 0.000 1.260 295 M CA -0.953 54.025 55.300 -0.536 0.000 0.842 295 M CB 2.806 35.264 32.600 -0.237 0.000 1.743 295 M HN 0.698 nan 8.290 nan 0.000 0.461 296 N N 0.854 119.267 118.700 -0.478 0.000 4.454 296 N HA 0.157 4.897 4.740 0.000 0.000 0.201 296 N C -2.258 173.200 175.510 -0.088 0.000 1.131 296 N CA -0.635 52.241 53.050 -0.290 0.000 0.964 296 N CB 1.758 40.000 38.487 -0.407 0.000 1.579 296 N HN 0.669 nan 8.380 nan 0.000 0.573 297 R N 2.580 123.006 120.500 -0.124 0.000 2.234 297 R HA 0.435 4.775 4.340 0.000 0.000 0.324 297 R C 0.787 176.912 176.300 -0.291 0.000 1.054 297 R CA -0.119 55.718 56.100 -0.437 0.000 0.912 297 R CB -0.244 29.694 30.300 -0.603 0.000 1.030 297 R HN 0.574 nan 8.270 nan 0.000 0.455 298 I N 0.109 120.537 120.570 -0.238 0.000 3.833 298 I HA 0.430 4.600 4.170 0.000 0.000 0.328 298 I C -0.352 175.695 176.117 -0.116 0.000 1.554 298 I CA -0.393 60.789 61.300 -0.195 0.000 1.116 298 I CB 0.676 38.676 38.000 -0.000 0.000 1.182 298 I HN 0.407 nan 8.210 nan 0.000 0.459 299 S N -0.069 115.536 115.700 -0.158 0.000 2.581 299 S HA 0.433 4.903 4.470 0.000 0.000 0.306 299 S C 0.562 175.077 174.600 -0.142 0.000 1.080 299 S CA -0.040 58.105 58.200 -0.091 0.000 0.925 299 S CB 0.960 64.151 63.200 -0.014 0.000 1.128 299 S HN 0.420 nan 8.310 nan 0.000 0.451 300 G N 2.308 111.036 108.800 -0.119 0.000 2.464 300 G HA2 0.103 4.063 3.960 0.000 0.000 0.217 300 G HA3 0.103 4.063 3.960 0.000 0.000 0.217 300 G C 0.192 175.028 174.900 -0.107 0.000 1.138 300 G CA 0.441 45.460 45.100 -0.134 0.000 0.793 300 G HN 0.589 nan 8.290 nan 0.000 0.539 301 E N 0.841 121.007 120.200 -0.057 0.000 2.197 301 E HA 0.258 4.608 4.350 0.000 0.000 0.281 301 E C 0.144 176.751 176.600 0.012 0.000 0.995 301 E CA -0.323 56.067 56.400 -0.018 0.000 0.808 301 E CB 1.417 31.130 29.700 0.020 0.000 1.093 301 E HN 0.071 nan 8.360 nan 0.000 0.394 302 T N 2.307 116.877 114.554 0.026 0.000 2.933 302 T HA 0.078 4.429 4.350 0.000 0.000 0.306 302 T C 0.500 175.274 174.700 0.124 0.000 1.045 302 T CA -0.200 61.934 62.100 0.057 0.000 1.143 302 T CB -0.040 68.862 68.868 0.057 0.000 1.003 302 T HN 0.310 nan 8.240 nan 0.000 0.540 303 I N 6.848 127.466 120.570 0.081 0.000 2.301 303 I HA 0.197 4.367 4.170 0.000 0.000 0.292 303 I C 0.827 176.979 176.117 0.058 0.000 1.046 303 I CA -0.610 60.718 61.300 0.046 0.000 1.282 303 I CB 0.624 38.617 38.000 -0.013 0.000 1.409 303 I HN 0.796 nan 8.210 nan 0.000 0.484 304 F N 6.010 125.997 119.950 0.062 0.000 2.797 304 F HA 0.513 5.040 4.527 0.000 0.000 0.302 304 F C 0.062 175.959 175.800 0.162 0.000 1.130 304 F CA -0.390 57.666 58.000 0.092 0.000 1.387 304 F CB -0.135 38.950 39.000 0.141 0.000 1.107 304 F HN 0.195 nan 8.300 nan 0.000 0.577 305 V N 0.287 119.988 119.914 -0.355 0.000 3.108 305 V HA 0.587 4.707 4.120 0.000 0.000 0.287 305 V C -0.976 175.021 176.094 -0.161 0.000 1.436 305 V CA 0.216 62.422 62.300 -0.156 0.000 1.001 305 V CB 1.996 33.746 31.823 -0.123 0.000 1.141 305 V HN 0.517 nan 8.190 nan 0.000 0.443 306 T N 2.400 116.931 114.554 -0.038 0.000 2.841 306 T HA 1.013 5.363 4.350 0.000 0.000 0.296 306 T C -0.562 174.138 174.700 0.000 0.000 1.166 306 T CA -0.296 61.778 62.100 -0.043 0.000 1.007 306 T CB 1.880 70.738 68.868 -0.016 0.000 1.253 306 T HN 2.314 nan 8.240 nan 0.000 0.511 307 A N 1.217 124.026 122.820 -0.019 0.000 2.605 307 A HA 0.847 5.168 4.320 0.000 0.000 0.294 307 A C -3.204 174.380 177.584 0.000 0.000 1.062 307 A CA -1.637 50.405 52.037 0.007 0.000 0.682 307 A CB 1.173 20.167 19.000 -0.011 0.000 1.278 307 A HN 0.743 nan 8.150 nan 0.000 0.410 308 P HA 0.024 nan 4.420 nan 0.000 0.271 308 P C -0.545 176.784 177.300 0.048 0.000 1.226 308 P CA 0.546 63.671 63.100 0.042 0.000 0.765 308 P CB 0.090 31.826 31.700 0.061 0.000 0.835 309 H N 2.950 121.962 119.070 -0.097 0.000 2.998 309 H HA 0.025 4.581 4.556 0.000 0.000 0.241 309 H C 1.454 176.726 175.328 -0.092 0.000 1.852 309 H CA -0.188 55.786 56.048 -0.123 0.000 1.419 309 H CB -0.042 29.630 29.762 -0.151 0.000 1.793 309 H HN 0.545 nan 8.280 nan 0.000 0.553 310 E N 3.009 123.209 120.200 -0.001 0.000 2.149 310 E HA -0.358 3.992 4.350 0.000 0.000 0.215 310 E C 2.053 178.551 176.600 -0.169 0.000 1.055 310 E CA 1.887 58.245 56.400 -0.070 0.000 0.870 310 E CB -0.072 29.598 29.700 -0.051 0.000 0.764 310 E HN 0.821 nan 8.360 nan 0.000 0.463 311 A N -0.080 122.589 122.820 -0.251 0.000 1.882 311 A HA -0.291 4.029 4.320 0.000 0.000 0.220 311 A C 2.351 179.733 177.584 -0.337 0.000 1.253 311 A CA 3.378 55.224 52.037 -0.318 0.000 0.664 311 A CB -1.317 17.454 19.000 -0.381 0.000 0.838 311 A HN 0.569 nan 8.150 nan 0.000 0.460 312 T N -4.744 109.489 114.554 -0.535 0.000 3.186 312 T HA 0.536 4.886 4.350 0.000 0.000 0.257 312 T C 0.793 175.404 174.700 -0.149 0.000 1.029 312 T CA 0.954 62.886 62.100 -0.281 0.000 0.916 312 T CB 0.037 68.757 68.868 -0.246 0.000 1.041 312 T HN 1.987 nan 8.240 nan 0.000 0.562 313 A N -0.371 122.351 122.820 -0.164 0.000 2.829 313 A HA -0.037 4.283 4.320 0.000 0.000 0.267 313 A C 1.163 178.777 177.584 0.049 0.000 1.370 313 A CA 1.158 53.148 52.037 -0.078 0.000 0.900 313 A CB -2.133 16.756 19.000 -0.185 0.000 1.044 313 A HN 1.131 nan 8.150 nan 0.000 0.691 314 G N -1.562 107.231 108.800 -0.012 0.000 2.773 314 G HA2 0.615 4.576 3.960 0.000 0.000 0.186 314 G HA3 0.615 4.576 3.960 0.000 0.000 0.186 314 G C 0.013 174.792 174.900 -0.202 0.000 1.411 314 G CA -0.046 44.985 45.100 -0.114 0.000 1.054 314 G HN 1.148 nan 8.290 nan 0.000 0.579 315 I N -0.200 120.111 120.570 -0.430 0.000 2.498 315 I HA 0.644 4.814 4.170 0.000 0.000 0.290 315 I C -1.446 174.541 176.117 -0.216 0.000 1.032 315 I CA -0.997 60.134 61.300 -0.282 0.000 1.073 315 I CB 1.773 39.543 38.000 -0.384 0.000 1.251 315 I HN 0.372 nan 8.210 nan 0.000 0.426 316 I N 6.875 127.336 120.570 -0.182 0.000 2.509 316 I HA 0.814 4.984 4.170 0.000 0.000 0.293 316 I C -0.462 175.538 176.117 -0.195 0.000 1.020 316 I CA -0.201 60.940 61.300 -0.264 0.000 1.088 316 I CB 1.788 39.506 38.000 -0.470 0.000 1.267 316 I HN 0.712 nan 8.210 nan 0.000 0.430 317 G N 5.421 114.109 108.800 -0.187 0.000 2.721 317 G HA2 0.635 4.595 3.960 0.000 0.000 0.296 317 G HA3 0.635 4.595 3.960 0.000 0.000 0.296 317 G C -1.981 172.801 174.900 -0.196 0.000 1.383 317 G CA -0.468 44.521 45.100 -0.184 0.000 0.788 317 G HN 0.420 nan 8.290 nan 0.000 0.500 318 V N 1.920 121.658 119.914 -0.293 0.000 2.531 318 V HA 0.402 4.523 4.120 0.000 0.000 0.301 318 V C -0.481 175.479 176.094 -0.224 0.000 1.034 318 V CA -1.231 60.917 62.300 -0.254 0.000 0.865 318 V CB 1.324 32.963 31.823 -0.307 0.000 0.995 318 V HN 0.909 nan 8.190 nan 0.000 0.424 319 N N 4.942 123.657 118.700 0.025 0.000 2.463 319 N HA 0.278 5.019 4.740 0.000 0.000 0.270 319 N C 0.815 176.546 175.510 0.369 0.000 1.205 319 N CA -0.669 52.476 53.050 0.157 0.000 0.974 319 N CB 1.096 39.641 38.487 0.097 0.000 1.197 319 N HN 0.448 nan 8.380 nan 0.000 0.504 320 R N 0.085 120.798 120.500 0.354 0.000 2.159 320 R HA -0.118 4.222 4.340 0.000 0.000 0.237 320 R C 1.497 177.871 176.300 0.124 0.000 1.131 320 R CA 0.931 57.161 56.100 0.217 0.000 0.982 320 R CB -0.224 30.126 30.300 0.084 0.000 0.868 320 R HN 0.687 nan 8.270 nan 0.000 0.453 321 K N 0.358 120.823 120.400 0.108 0.000 2.574 321 K HA -0.100 4.221 4.320 0.000 0.000 0.193 321 K C 0.538 177.186 176.600 0.079 0.000 1.035 321 K CA 0.959 57.286 56.287 0.067 0.000 0.982 321 K CB 0.057 32.585 32.500 0.047 0.000 0.795 321 K HN 0.338 nan 8.250 nan 0.000 0.491 322 G N 1.606 110.483 108.800 0.129 0.000 2.137 322 G HA2 -0.293 3.667 3.960 0.000 0.000 0.237 322 G HA3 -0.293 3.667 3.960 0.000 0.000 0.237 322 G C -0.375 174.577 174.900 0.087 0.000 1.002 322 G CA 0.444 45.618 45.100 0.122 0.000 0.702 322 G HN 0.542 nan 8.290 nan 0.000 0.515 323 Q N 0.282 120.130 119.800 0.080 0.000 2.290 323 Q HA 0.578 4.918 4.340 0.000 0.000 0.259 323 Q C -0.414 175.600 176.000 0.022 0.000 0.941 323 Q CA -0.765 55.066 55.803 0.048 0.000 0.912 323 Q CB 1.707 30.476 28.738 0.052 0.000 1.244 323 Q HN 0.232 nan 8.270 nan 0.000 0.441 324 V N 6.407 126.322 119.914 0.001 0.000 2.334 324 V HA 0.241 4.361 4.120 0.000 0.000 0.267 324 V C -0.373 175.693 176.094 -0.047 0.000 1.040 324 V CA -0.516 61.765 62.300 -0.031 0.000 0.866 324 V CB 0.019 31.826 31.823 -0.027 0.000 1.019 324 V HN 0.607 nan 8.190 nan 0.000 0.468 325 L N 3.290 124.451 121.223 -0.105 0.000 2.322 325 L HA 0.955 5.295 4.340 0.000 0.000 0.269 325 L C -0.030 176.674 176.870 -0.276 0.000 1.012 325 L CA -0.536 54.150 54.840 -0.258 0.000 0.815 325 L CB 1.812 43.685 42.059 -0.310 0.000 1.295 325 L HN 0.422 nan 8.230 nan 0.000 0.438 326 S N 0.539 115.968 115.700 -0.451 0.000 2.568 326 S HA 0.952 5.422 4.470 0.000 0.000 0.293 326 S C -1.170 173.207 174.600 -0.373 0.000 1.089 326 S CA -0.460 57.560 58.200 -0.300 0.000 0.945 326 S CB 1.774 64.984 63.200 0.017 0.000 1.077 326 S HN 0.583 nan 8.310 nan 0.000 0.485 327 V N 2.654 122.442 119.914 -0.211 0.000 2.808 327 V HA 0.736 4.856 4.120 0.000 0.000 0.308 327 V C -0.743 175.236 176.094 -0.192 0.000 1.099 327 V CA -0.567 61.657 62.300 -0.126 0.000 0.920 327 V CB 1.207 33.006 31.823 -0.039 0.000 1.014 327 V HN 1.384 nan 8.190 nan 0.000 0.425 328 C N 1.386 120.672 119.300 -0.023 0.000 3.283 328 C HA 0.622 5.082 4.460 0.000 0.000 0.359 328 C C -0.393 174.715 174.990 0.196 0.000 1.160 328 C CA -1.082 57.992 59.018 0.093 0.000 1.232 328 C CB 0.503 28.280 27.740 0.063 0.000 1.571 328 C HN 0.717 nan 8.230 nan 0.000 0.522 329 V N 1.808 121.916 119.914 0.324 0.000 2.613 329 V HA -0.042 4.078 4.120 0.000 0.000 0.289 329 V C 1.038 177.098 176.094 -0.058 0.000 0.985 329 V CA 1.238 63.555 62.300 0.029 0.000 1.181 329 V CB -0.610 31.029 31.823 -0.306 0.000 0.883 329 V HN 0.964 nan 8.190 nan 0.000 0.465 330 E N 4.566 124.715 120.200 -0.086 0.000 1.858 330 E HA 0.010 4.360 4.350 0.000 0.000 0.278 330 E C 1.247 177.794 176.600 -0.089 0.000 1.172 330 E CA 0.220 56.574 56.400 -0.077 0.000 1.127 330 E CB -0.310 29.329 29.700 -0.102 0.000 1.084 330 E HN 0.720 nan 8.360 nan 0.000 0.455 331 E N 2.022 122.174 120.200 -0.080 0.000 2.370 331 E HA -0.270 4.080 4.350 0.000 0.000 0.205 331 E C 0.935 177.511 176.600 -0.040 0.000 1.037 331 E CA 1.089 57.447 56.400 -0.071 0.000 0.845 331 E CB 0.217 29.917 29.700 -0.000 0.000 0.753 331 E HN 0.549 nan 8.360 nan 0.000 0.507 332 E N -0.212 119.968 120.200 -0.033 0.000 2.250 332 E HA -0.011 4.339 4.350 0.000 0.000 0.192 332 E C 1.061 177.649 176.600 -0.019 0.000 0.986 332 E CA 0.530 56.918 56.400 -0.020 0.000 0.849 332 E CB 0.184 29.875 29.700 -0.015 0.000 0.797 332 E HN 0.244 nan 8.360 nan 0.000 0.482 333 N N 0.179 118.859 118.700 -0.035 0.000 2.273 333 N HA 0.023 4.763 4.740 0.000 0.000 0.192 333 N C 1.494 177.005 175.510 0.003 0.000 1.132 333 N CA -0.097 52.942 53.050 -0.018 0.000 0.887 333 N CB 0.279 38.737 38.487 -0.048 0.000 1.048 333 N HN 0.007 nan 8.380 nan 0.000 0.490 334 I N 1.583 122.128 120.570 -0.040 0.000 2.065 334 I HA -0.308 3.863 4.170 0.000 0.000 0.236 334 I C 1.553 177.703 176.117 0.054 0.000 1.028 334 I CA 1.507 62.793 61.300 -0.023 0.000 1.299 334 I CB -0.357 37.588 38.000 -0.092 0.000 1.015 334 I HN -0.015 nan 8.210 nan 0.000 0.396 335 I N 1.816 122.398 120.570 0.020 0.000 2.039 335 I HA -0.215 3.955 4.170 0.000 0.000 0.233 335 I C -0.321 175.820 176.117 0.039 0.000 1.040 335 I CA 2.283 63.599 61.300 0.026 0.000 1.308 335 I CB -3.370 34.637 38.000 0.012 0.000 1.035 335 I HN 0.263 nan 8.210 nan 0.000 0.392 336 P HA -0.228 nan 4.420 nan 0.000 0.227 336 P C 1.538 178.875 177.300 0.062 0.000 1.145 336 P CA 1.509 64.630 63.100 0.034 0.000 0.769 336 P CB -0.332 31.386 31.700 0.030 0.000 0.769 337 Y N 1.003 121.284 120.300 -0.033 0.000 2.176 337 Y HA -0.061 4.489 4.550 0.000 0.000 0.291 337 Y C 2.379 178.269 175.900 -0.018 0.000 1.122 337 Y CA 1.058 59.139 58.100 -0.031 0.000 1.128 337 Y CB -0.927 37.499 38.460 -0.056 0.000 1.005 337 Y HN -0.243 nan 8.280 nan 0.000 0.509 338 I N -0.248 120.272 120.570 -0.083 0.000 2.142 338 I HA -0.269 3.901 4.170 0.000 0.000 0.240 338 I C 1.218 177.252 176.117 -0.138 0.000 1.078 338 I CA 1.793 63.002 61.300 -0.150 0.000 1.343 338 I CB -0.949 37.038 38.000 -0.022 0.000 1.046 338 I HN 0.095 nan 8.210 nan 0.000 0.405 339 T N 2.093 116.605 114.554 -0.070 0.000 3.802 339 T HA 0.066 4.416 4.350 0.000 0.000 0.243 339 T C 0.533 175.192 174.700 -0.067 0.000 0.934 339 T CA 0.286 62.354 62.100 -0.055 0.000 0.931 339 T CB -0.576 68.278 68.868 -0.024 0.000 1.167 339 T HN 0.374 nan 8.240 nan 0.000 0.655 340 N N -0.843 117.787 118.700 -0.116 0.000 2.609 340 N HA -0.027 4.713 4.740 0.000 0.000 0.353 340 N C 1.481 176.894 175.510 -0.161 0.000 0.565 340 N CA 0.279 53.264 53.050 -0.108 0.000 1.543 340 N CB 0.045 38.489 38.487 -0.071 0.000 1.565 340 N HN 0.158 nan 8.380 nan 0.000 1.799 341 V N 2.767 122.511 119.914 -0.283 0.000 2.427 341 V HA -0.002 4.118 4.120 0.000 0.000 0.248 341 V C 2.238 178.135 176.094 -0.329 0.000 1.051 341 V CA 1.423 63.523 62.300 -0.334 0.000 1.048 341 V CB -0.382 31.094 31.823 -0.579 0.000 0.666 341 V HN 0.222 nan 8.190 nan 0.000 0.456 342 L N -0.965 120.018 121.223 -0.400 0.000 2.416 342 L HA 0.109 4.449 4.340 0.000 0.000 0.216 342 L C 1.026 177.812 176.870 -0.142 0.000 1.098 342 L CA 0.286 54.978 54.840 -0.247 0.000 0.840 342 L CB -0.343 41.570 42.059 -0.244 0.000 0.981 342 L HN 0.347 nan 8.230 nan 0.000 0.462 343 Q N 0.769 120.489 119.800 -0.133 0.000 2.435 343 Q HA -0.269 4.071 4.340 0.000 0.000 0.312 343 Q C -0.139 175.824 176.000 -0.062 0.000 1.333 343 Q CA 0.652 56.406 55.803 -0.083 0.000 0.883 343 Q CB -1.897 26.800 28.738 -0.068 0.000 1.170 343 Q HN 0.435 nan 8.270 nan 0.000 0.443 344 N N -0.490 118.174 118.700 -0.061 0.000 2.696 344 N HA 0.267 5.007 4.740 0.000 0.000 0.308 344 N C -2.252 173.242 175.510 -0.026 0.000 1.915 344 N CA -2.109 50.918 53.050 -0.038 0.000 0.906 344 N CB 0.977 39.444 38.487 -0.033 0.000 1.284 344 N HN -0.142 nan 8.380 nan 0.000 0.488 345 P HA -0.146 nan 4.420 nan 0.000 0.219 345 P C 0.678 177.975 177.300 -0.005 0.000 1.144 345 P CA 1.019 64.110 63.100 -0.015 0.000 0.806 345 P CB 0.355 32.046 31.700 -0.015 0.000 0.771 346 D N -0.951 119.446 120.400 -0.005 0.000 2.087 346 D HA -0.156 4.484 4.640 0.000 0.000 0.192 346 D C 1.878 178.184 176.300 0.011 0.000 0.993 346 D CA 1.153 55.154 54.000 0.003 0.000 0.828 346 D CB -0.697 40.104 40.800 0.001 0.000 0.968 346 D HN 0.098 nan 8.370 nan 0.000 0.448 347 L N 1.066 122.294 121.223 0.009 0.000 1.976 347 L HA -0.112 4.228 4.340 0.000 0.000 0.209 347 L C 2.296 179.177 176.870 0.018 0.000 1.071 347 L CA 2.392 57.243 54.840 0.017 0.000 0.746 347 L CB -0.887 41.179 42.059 0.012 0.000 0.890 347 L HN -0.005 nan 8.230 nan 0.000 0.432 348 A N -0.260 122.565 122.820 0.008 0.000 1.896 348 A HA -0.327 3.993 4.320 0.000 0.000 0.220 348 A C 2.380 179.972 177.584 0.014 0.000 1.206 348 A CA 2.698 54.740 52.037 0.008 0.000 0.647 348 A CB -1.388 17.609 19.000 -0.005 0.000 0.828 348 A HN 0.587 nan 8.150 nan 0.000 0.455 349 L N -1.281 119.950 121.223 0.012 0.000 2.156 349 L HA -0.079 4.261 4.340 0.000 0.000 0.208 349 L C 2.516 179.401 176.870 0.025 0.000 1.095 349 L CA 1.804 56.653 54.840 0.015 0.000 0.770 349 L CB -0.214 41.852 42.059 0.011 0.000 0.914 349 L HN 0.421 nan 8.230 nan 0.000 0.439 350 R N -0.381 120.137 120.500 0.030 0.000 2.092 350 R HA -0.113 4.227 4.340 0.000 0.000 0.231 350 R C 1.942 178.275 176.300 0.056 0.000 1.119 350 R CA 1.821 57.948 56.100 0.045 0.000 0.970 350 R CB -0.388 29.943 30.300 0.051 0.000 0.864 350 R HN 0.288 nan 8.270 nan 0.000 0.440 351 M N -0.083 119.545 119.600 0.047 0.000 2.062 351 M HA -0.016 4.464 4.480 0.000 0.000 0.259 351 M C 2.282 178.610 176.300 0.048 0.000 1.076 351 M CA 1.829 57.160 55.300 0.051 0.000 1.122 351 M CB -1.148 31.471 32.600 0.031 0.000 1.312 351 M HN 0.297 nan 8.290 nan 0.000 0.412 352 A N 0.558 123.398 122.820 0.033 0.000 1.896 352 A HA -0.174 4.146 4.320 0.000 0.000 0.220 352 A C 2.382 179.988 177.584 0.037 0.000 1.206 352 A CA 2.585 54.640 52.037 0.030 0.000 0.647 352 A CB -1.315 17.698 19.000 0.021 0.000 0.828 352 A HN 0.325 nan 8.150 nan 0.000 0.455 353 V N -0.133 119.803 119.914 0.036 0.000 2.233 353 V HA -0.310 3.810 4.120 0.000 0.000 0.247 353 V C 2.645 178.766 176.094 0.045 0.000 1.050 353 V CA 2.511 64.832 62.300 0.036 0.000 1.010 353 V CB -0.894 30.950 31.823 0.034 0.000 0.637 353 V HN 0.696 nan 8.190 nan 0.000 0.444 354 R N 0.408 120.945 120.500 0.062 0.000 2.094 354 R HA -0.183 4.157 4.340 0.000 0.000 0.239 354 R C 1.556 177.906 176.300 0.083 0.000 1.137 354 R CA 2.210 58.359 56.100 0.081 0.000 0.943 354 R CB -0.191 30.183 30.300 0.123 0.000 0.850 354 R HN 0.535 nan 8.270 nan 0.000 0.433 355 N N 0.499 119.254 118.700 0.093 0.000 2.234 355 N HA -0.004 4.736 4.740 0.000 0.000 0.227 355 N C -0.777 174.787 175.510 0.090 0.000 1.151 355 N CA -0.017 53.098 53.050 0.109 0.000 0.865 355 N CB 0.457 39.047 38.487 0.171 0.000 1.066 355 N HN 0.222 nan 8.380 nan 0.000 0.515 356 N N 0.832 119.569 118.700 0.062 0.000 2.608 356 N HA -0.177 4.563 4.740 0.000 0.000 0.273 356 N C -1.637 173.902 175.510 0.048 0.000 1.133 356 N CA 0.501 53.579 53.050 0.048 0.000 0.726 356 N CB -0.887 37.626 38.487 0.043 0.000 0.890 356 N HN 0.282 nan 8.380 nan 0.000 0.548 357 L N 0.596 121.842 121.223 0.038 0.000 2.404 357 L HA 0.689 5.029 4.340 0.000 0.000 0.272 357 L C 0.529 177.409 176.870 0.016 0.000 0.980 357 L CA -1.099 53.756 54.840 0.025 0.000 0.836 357 L CB 1.738 43.802 42.059 0.009 0.000 1.238 357 L HN 0.317 nan 8.230 nan 0.000 0.408 358 A N 2.217 125.045 122.820 0.013 0.000 2.565 358 A HA 0.549 4.869 4.320 0.000 0.000 0.237 358 A C 0.752 178.341 177.584 0.008 0.000 1.053 358 A CA 1.062 53.106 52.037 0.011 0.000 0.755 358 A CB 0.154 19.159 19.000 0.009 0.000 0.980 358 A HN 0.981 nan 8.150 nan 0.000 0.506 359 G N 0.499 109.304 108.800 0.009 0.000 3.504 359 G HA2 0.588 4.548 3.960 0.000 0.000 0.157 359 G HA3 0.588 4.548 3.960 0.000 0.000 0.157 359 G C 0.480 175.384 174.900 0.006 0.000 1.245 359 G CA 0.536 45.640 45.100 0.008 0.000 1.410 359 G HN 1.563 nan 8.290 nan 0.000 0.731 360 A N 0.000 122.823 122.820 0.006 0.000 2.254 360 A HA 0.000 4.320 4.320 0.000 0.000 0.244 360 A CA 0.000 52.039 52.037 0.004 0.000 0.836 360 A CB 0.000 19.002 19.000 0.003 0.000 0.831 360 A HN 0.000 nan 8.150 nan 0.000 0.486