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 1qsf_1_E DATA FIRST_RESID 3 DATA SEQUENCE GVTQTPKFQV LKTGQSMTLQ cAQDMNHEYM SWYRQDPGMG LRLIHYSVGA DATA SEQUENCE GITDQGEVPN GXYNVSRSTT EDFPLRLLSA APSQTSVYFc ASRPGLAGGR DATA SEQUENCE PXEQYFGPGT RLTTEDLKNV FPPEVAVFEP SEAEISHTQK ATLVcLATGF DATA SEQUENCE YPDHVELSWW VNGKEVHSGV STDPQPLKEQ PALNDSRYAL SSRLRVSATF DATA SEQUENCE WQNPRNHFRc QVQFYGLSEN DEWAQDRAKP VTQIVSAEAW GRAD 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 3 G C 0.000 174.855 174.900 -0.076 0.000 0.946 3 G CA 0.000 45.026 45.100 -0.124 0.000 0.502 4 V N 2.082 121.973 119.914 -0.037 0.000 2.407 4 V HA 0.612 4.732 4.120 0.000 0.000 0.278 4 V C 0.401 176.493 176.094 -0.004 0.000 1.037 4 V CA 0.251 62.544 62.300 -0.011 0.000 0.900 4 V CB 0.637 32.469 31.823 0.015 0.000 0.983 4 V HN 1.057 nan 8.190 nan 0.000 0.459 5 T N 2.708 117.259 114.554 -0.005 0.000 2.887 5 T HA 0.830 5.180 4.350 0.000 0.000 0.288 5 T C -0.839 173.870 174.700 0.014 0.000 1.021 5 T CA -0.826 61.278 62.100 0.007 0.000 1.000 5 T CB 2.044 70.916 68.868 0.007 0.000 1.034 5 T HN 0.810 nan 8.240 nan 0.000 0.467 6 Q N 0.193 120.009 119.800 0.027 0.000 2.386 6 Q HA 0.658 4.998 4.340 0.000 0.000 0.274 6 Q C -1.508 174.520 176.000 0.046 0.000 1.011 6 Q CA -1.090 54.745 55.803 0.054 0.000 0.867 6 Q CB 1.995 30.770 28.738 0.063 0.000 1.409 6 Q HN 0.880 nan 8.270 nan 0.000 0.395 7 T N -1.016 113.576 114.554 0.063 0.000 2.896 7 T HA 0.743 5.093 4.350 0.000 0.000 0.297 7 T C -2.754 171.963 174.700 0.028 0.000 1.108 7 T CA -1.659 60.457 62.100 0.026 0.000 1.004 7 T CB 1.850 70.734 68.868 0.028 0.000 1.159 7 T HN 0.550 nan 8.240 nan 0.000 0.499 8 P HA 0.336 nan 4.420 nan 0.000 0.289 8 P C 0.316 177.540 177.300 -0.126 0.000 1.299 8 P CA -0.457 62.618 63.100 -0.042 0.000 0.766 8 P CB 1.119 32.803 31.700 -0.027 0.000 1.226 9 K N -0.664 119.615 120.400 -0.201 0.000 2.078 9 K HA 0.142 4.462 4.320 0.000 0.000 0.203 9 K C 0.383 176.522 176.600 -0.767 0.000 1.043 9 K CA 1.074 57.092 56.287 -0.450 0.000 0.960 9 K CB -0.304 31.946 32.500 -0.416 0.000 0.761 9 K HN 0.441 nan 8.250 nan 0.000 0.448 10 F N 0.012 119.685 119.950 -0.462 0.000 2.546 10 F HA 0.412 4.939 4.527 0.000 0.000 0.320 10 F C -0.252 175.409 175.800 -0.230 0.000 1.076 10 F CA -0.959 56.734 58.000 -0.512 0.000 0.928 10 F CB 2.006 40.543 39.000 -0.771 0.000 1.189 10 F HN -0.170 nan 8.300 nan 0.000 0.465 11 Q N 1.526 121.383 119.800 0.096 0.000 2.295 11 Q HA 0.637 4.977 4.340 0.000 0.000 0.268 11 Q C -2.050 174.115 176.000 0.275 0.000 1.010 11 Q CA -0.498 55.396 55.803 0.153 0.000 0.856 11 Q CB 2.311 31.076 28.738 0.046 0.000 1.349 11 Q HN 0.476 nan 8.270 nan 0.000 0.412 12 V N 4.688 124.730 119.914 0.214 0.000 2.630 12 V HA 0.725 4.845 4.120 0.000 0.000 0.305 12 V C -0.223 175.952 176.094 0.134 0.000 1.046 12 V CA -0.556 61.843 62.300 0.165 0.000 0.934 12 V CB 1.454 33.347 31.823 0.117 0.000 1.003 12 V HN 0.788 nan 8.190 nan 0.000 0.451 13 L N 2.278 123.577 121.223 0.128 0.000 2.491 13 L HA 0.787 5.127 4.340 0.000 0.000 0.254 13 L C -0.237 176.696 176.870 0.106 0.000 1.048 13 L CA -0.918 53.984 54.840 0.103 0.000 0.855 13 L CB 2.245 44.345 42.059 0.068 0.000 1.466 13 L HN 0.656 nan 8.230 nan 0.000 0.409 14 K N 0.000 120.449 120.400 0.082 0.000 2.292 14 K HA 0.643 4.963 4.320 0.000 0.000 0.257 14 K C -0.244 176.382 176.600 0.044 0.000 0.940 14 K CA -0.700 55.629 56.287 0.071 0.000 0.811 14 K CB 1.269 33.811 32.500 0.069 0.000 1.120 14 K HN 0.584 nan 8.250 nan 0.000 0.428 15 T N 1.491 116.068 114.554 0.038 0.000 2.819 15 T HA 0.329 4.679 4.350 0.000 0.000 0.282 15 T C 1.563 176.268 174.700 0.009 0.000 1.013 15 T CA 1.769 63.881 62.100 0.019 0.000 1.159 15 T CB -0.109 68.769 68.868 0.016 0.000 1.007 15 T HN 1.884 nan 8.240 nan 0.000 0.514 16 G N 2.657 111.454 108.800 -0.004 0.000 2.194 16 G HA2 -0.209 3.751 3.960 0.000 0.000 0.236 16 G HA3 -0.209 3.751 3.960 0.000 0.000 0.236 16 G C 0.016 174.910 174.900 -0.010 0.000 0.987 16 G CA -0.216 44.878 45.100 -0.010 0.000 0.635 16 G HN 0.719 nan 8.290 nan 0.000 0.520 17 Q N 0.908 120.706 119.800 -0.003 0.000 2.306 17 Q HA 0.548 4.888 4.340 0.000 0.000 0.241 17 Q C 0.488 176.476 176.000 -0.020 0.000 0.948 17 Q CA 0.365 56.167 55.803 -0.001 0.000 0.886 17 Q CB 1.288 30.035 28.738 0.015 0.000 1.227 17 Q HN 0.611 nan 8.270 nan 0.000 0.457 18 S N 2.043 117.731 115.700 -0.021 0.000 2.525 18 S HA 0.769 5.239 4.470 0.000 0.000 0.290 18 S C -0.507 174.070 174.600 -0.038 0.000 1.152 18 S CA -0.828 57.351 58.200 -0.036 0.000 1.072 18 S CB 1.364 64.545 63.200 -0.031 0.000 1.027 18 S HN 0.715 nan 8.310 nan 0.000 0.500 19 M N 2.511 122.074 119.600 -0.061 0.000 2.520 19 M HA 0.488 4.968 4.480 0.000 0.000 0.280 19 M C -1.861 174.379 176.300 -0.100 0.000 1.232 19 M CA -0.304 54.954 55.300 -0.070 0.000 0.892 19 M CB 2.289 34.842 32.600 -0.078 0.000 1.728 19 M HN 0.970 nan 8.290 nan 0.000 0.475 20 T N 2.163 116.662 114.554 -0.091 0.000 2.890 20 T HA 0.544 4.894 4.350 0.000 0.000 0.295 20 T C -0.867 173.771 174.700 -0.105 0.000 0.993 20 T CA -0.729 61.305 62.100 -0.110 0.000 0.979 20 T CB 0.728 69.560 68.868 -0.060 0.000 0.967 20 T HN 0.667 nan 8.240 nan 0.000 0.441 21 L N 3.909 125.016 121.223 -0.193 0.000 2.319 21 L HA 0.368 4.708 4.340 0.000 0.000 0.280 21 L C 0.644 177.593 176.870 0.132 0.000 1.099 21 L CA -0.787 53.988 54.840 -0.107 0.000 0.828 21 L CB 0.807 42.644 42.059 -0.370 0.000 1.150 21 L HN 0.554 nan 8.230 nan 0.000 0.442 22 Q N 2.320 122.235 119.800 0.191 0.000 2.230 22 Q HA 0.404 4.744 4.340 0.000 0.000 0.248 22 Q C -0.686 175.485 176.000 0.285 0.000 0.915 22 Q CA -0.228 55.708 55.803 0.220 0.000 0.900 22 Q CB 2.503 31.312 28.738 0.119 0.000 1.229 22 Q HN 0.689 nan 8.270 nan 0.000 0.439 23 c N 0.844 119.582 118.600 0.229 0.000 2.880 23 c HA 0.891 5.461 4.570 0.000 0.000 0.320 23 c C -1.357 172.785 174.090 0.086 0.000 1.176 23 c CA -0.132 56.251 56.329 0.091 0.000 1.390 23 c CB 1.070 43.523 42.510 -0.095 0.000 1.846 23 c HN 0.902 nan 8.230 nan 0.000 0.478 24 A N 4.655 127.497 122.820 0.037 0.000 2.539 24 A HA 0.909 5.229 4.320 0.000 0.000 0.296 24 A C -1.525 176.062 177.584 0.005 0.000 1.073 24 A CA -0.306 51.753 52.037 0.036 0.000 0.700 24 A CB 1.865 20.885 19.000 0.034 0.000 1.296 24 A HN 1.041 nan 8.150 nan 0.000 0.405 25 Q N 1.230 121.028 119.800 -0.004 0.000 2.315 25 Q HA 0.408 4.748 4.340 0.000 0.000 0.273 25 Q C -1.812 174.143 176.000 -0.075 0.000 1.053 25 Q CA -0.398 55.378 55.803 -0.044 0.000 0.817 25 Q CB 2.120 30.842 28.738 -0.026 0.000 1.326 25 Q HN 0.729 nan 8.270 nan 0.000 0.423 26 D N 3.852 124.185 120.400 -0.110 0.000 2.738 26 D HA 0.229 4.869 4.640 0.000 0.000 0.246 26 D C 0.287 176.489 176.300 -0.163 0.000 1.270 26 D CA -0.203 53.733 54.000 -0.106 0.000 0.833 26 D CB 0.066 40.819 40.800 -0.078 0.000 1.040 26 D HN 0.589 nan 8.370 nan 0.000 0.487 27 M N -0.439 119.001 119.600 -0.266 0.000 2.347 27 M HA 0.194 4.674 4.480 0.000 0.000 0.324 27 M C -0.190 175.956 176.300 -0.256 0.000 1.028 27 M CA -0.386 54.696 55.300 -0.363 0.000 0.988 27 M CB 0.185 32.325 32.600 -0.767 0.000 1.528 27 M HN -0.175 nan 8.290 nan 0.000 0.550 28 N N 1.393 120.012 118.700 -0.134 0.000 2.735 28 N HA -0.180 4.560 4.740 0.000 0.000 0.248 28 N C -0.829 174.730 175.510 0.082 0.000 1.083 28 N CA 0.830 53.868 53.050 -0.020 0.000 0.703 28 N CB -1.718 36.766 38.487 -0.005 0.000 1.005 28 N HN 0.632 nan 8.380 nan 0.000 0.550 29 H N 0.013 119.090 119.070 0.012 0.000 2.505 29 H HA 0.179 4.735 4.556 -0.000 0.000 0.351 29 H C 1.126 176.461 175.328 0.011 0.000 1.151 29 H CA -0.362 55.697 56.048 0.020 0.000 1.339 29 H CB 1.410 31.184 29.762 0.021 0.000 1.483 29 H HN 0.149 nan 8.280 nan 0.000 0.558 30 E N 1.061 121.349 120.200 0.145 0.000 2.372 30 E HA -0.061 4.289 4.350 0.000 0.000 0.201 30 E C -0.515 176.121 176.600 0.061 0.000 0.938 30 E CA 0.076 56.516 56.400 0.065 0.000 0.944 30 E CB 0.657 30.381 29.700 0.041 0.000 0.937 30 E HN 0.388 nan 8.360 nan 0.000 0.495 31 Y N 2.065 122.318 120.300 -0.079 0.000 2.804 31 Y HA 0.360 4.911 4.550 0.000 0.000 0.330 31 Y C -0.602 175.223 175.900 -0.124 0.000 1.092 31 Y CA -0.813 57.223 58.100 -0.106 0.000 1.315 31 Y CB -0.467 37.941 38.460 -0.087 0.000 1.188 31 Y HN -0.135 nan 8.280 nan 0.000 0.512 32 M N 2.953 122.604 119.600 0.086 0.000 2.342 32 M HA 0.537 5.017 4.480 0.000 0.000 0.332 32 M C -0.047 176.304 176.300 0.085 0.000 1.166 32 M CA -0.187 55.086 55.300 -0.045 0.000 1.086 32 M CB 1.530 33.990 32.600 -0.233 0.000 1.541 32 M HN 0.410 nan 8.290 nan 0.000 0.462 33 S N -0.129 115.706 115.700 0.224 0.000 2.638 33 S HA 0.669 5.139 4.470 0.000 0.000 0.274 33 S C -1.962 172.828 174.600 0.316 0.000 1.157 33 S CA -1.001 57.443 58.200 0.406 0.000 0.826 33 S CB 1.409 64.734 63.200 0.209 0.000 1.139 33 S HN 0.741 nan 8.310 nan 0.000 0.474 34 W N 0.545 121.990 121.300 0.242 0.000 2.957 34 W HA 0.687 5.347 4.660 -0.000 0.000 0.336 34 W C -1.672 174.862 176.519 0.025 0.000 1.087 34 W CA -0.338 57.119 57.345 0.186 0.000 1.235 34 W CB 1.383 30.871 29.460 0.047 0.000 1.399 34 W HN 0.626 nan 8.180 nan 0.000 0.480 35 Y N 1.318 121.877 120.300 0.431 0.000 2.634 35 Y HA 0.675 5.225 4.550 0.000 0.000 0.340 35 Y C -0.164 175.825 175.900 0.148 0.000 1.058 35 Y CA -1.853 56.398 58.100 0.251 0.000 1.081 35 Y CB 2.048 40.678 38.460 0.284 0.000 1.295 35 Y HN 0.346 nan 8.280 nan 0.000 0.487 36 R N 0.756 121.335 120.500 0.132 0.000 2.574 36 R HA 0.575 4.915 4.340 0.000 0.000 0.288 36 R C -1.651 174.613 176.300 -0.059 0.000 1.004 36 R CA -1.006 54.943 56.100 -0.251 0.000 0.895 36 R CB 2.086 32.040 30.300 -0.577 0.000 1.191 36 R HN 0.711 nan 8.270 nan 0.000 0.444 37 Q N 2.337 122.103 119.800 -0.057 0.000 2.307 37 Q HA 0.279 4.619 4.340 0.000 0.000 0.262 37 Q C -1.441 174.551 176.000 -0.014 0.000 0.961 37 Q CA -0.630 55.201 55.803 0.047 0.000 0.882 37 Q CB 1.742 30.607 28.738 0.212 0.000 1.264 37 Q HN 0.675 nan 8.270 nan 0.000 0.446 38 D N 4.823 125.226 120.400 0.004 0.000 2.619 38 D HA 0.241 4.881 4.640 0.000 0.000 0.241 38 D C -1.731 174.579 176.300 0.018 0.000 1.087 38 D CA -1.279 52.723 54.000 0.005 0.000 0.851 38 D CB 1.772 42.574 40.800 0.004 0.000 1.474 38 D HN 0.286 nan 8.370 nan 0.000 0.478 39 P HA -0.207 nan 4.420 nan 0.000 0.218 39 P C 1.242 178.553 177.300 0.018 0.000 1.154 39 P CA 1.433 64.546 63.100 0.021 0.000 0.872 39 P CB 0.204 31.920 31.700 0.027 0.000 0.790 40 G N -1.816 106.996 108.800 0.020 0.000 2.623 40 G HA2 -0.018 3.942 3.960 0.000 0.000 0.214 40 G HA3 -0.018 3.942 3.960 0.000 0.000 0.214 40 G C 1.167 176.077 174.900 0.017 0.000 1.138 40 G CA 0.484 45.595 45.100 0.018 0.000 0.794 40 G HN 0.223 nan 8.290 nan 0.000 0.535 41 M N -0.626 118.985 119.600 0.019 0.000 2.279 41 M HA 0.392 4.872 4.480 0.000 0.000 0.299 41 M C 1.244 177.558 176.300 0.022 0.000 0.970 41 M CA 0.495 55.808 55.300 0.021 0.000 1.065 41 M CB 1.119 33.736 32.600 0.027 0.000 1.669 41 M HN 0.288 nan 8.290 nan 0.000 0.582 42 G N 1.194 110.005 108.800 0.019 0.000 2.562 42 G HA2 -0.238 3.723 3.960 0.000 0.000 0.250 42 G HA3 -0.238 3.723 3.960 0.000 0.000 0.250 42 G C -0.464 174.460 174.900 0.040 0.000 1.269 42 G CA -0.685 44.423 45.100 0.013 0.000 0.919 42 G HN 0.297 nan 8.290 nan 0.000 0.574 43 L N 0.713 121.961 121.223 0.042 0.000 2.426 43 L HA 0.567 4.907 4.340 0.000 0.000 0.271 43 L C 1.082 178.065 176.870 0.189 0.000 1.169 43 L CA 0.078 54.991 54.840 0.123 0.000 0.836 43 L CB 0.654 42.745 42.059 0.053 0.000 1.112 43 L HN 0.554 nan 8.230 nan 0.000 0.465 44 R N 2.877 123.530 120.500 0.255 0.000 2.515 44 R HA 0.361 4.701 4.340 0.000 0.000 0.291 44 R C -1.318 175.062 176.300 0.133 0.000 1.046 44 R CA -1.047 55.155 56.100 0.171 0.000 0.914 44 R CB 2.137 32.483 30.300 0.076 0.000 1.191 44 R HN 0.319 nan 8.270 nan 0.000 0.435 45 L N 3.894 125.111 121.223 -0.010 0.000 2.456 45 L HA 0.194 4.534 4.340 0.000 0.000 0.272 45 L C 0.482 177.266 176.870 -0.144 0.000 1.189 45 L CA 0.786 55.452 54.840 -0.289 0.000 0.846 45 L CB 0.515 42.361 42.059 -0.356 0.000 1.111 45 L HN 0.724 nan 8.230 nan 0.000 0.475 46 I N 2.404 122.880 120.570 -0.157 0.000 3.196 46 I HA 0.161 4.331 4.170 0.000 0.000 0.248 46 I C 0.199 176.178 176.117 -0.229 0.000 1.105 46 I CA -0.184 60.971 61.300 -0.242 0.000 1.482 46 I CB 0.002 37.749 38.000 -0.422 0.000 1.400 46 I HN 0.506 nan 8.210 nan 0.000 0.464 47 H N -0.629 118.530 119.070 0.149 0.000 2.941 47 H HA 0.548 5.104 4.556 0.000 0.000 0.344 47 H C -1.672 173.958 175.328 0.505 0.000 1.235 47 H CA -0.697 55.520 56.048 0.283 0.000 1.149 47 H CB 2.296 32.178 29.762 0.201 0.000 1.885 47 H HN 0.078 nan 8.280 nan 0.000 0.558 48 Y N -1.625 118.958 120.300 0.472 0.000 2.521 48 Y HA 0.479 5.029 4.550 0.000 0.000 0.326 48 Y C -1.479 174.494 175.900 0.122 0.000 1.176 48 Y CA -0.784 57.534 58.100 0.363 0.000 1.079 48 Y CB 1.047 39.649 38.460 0.237 0.000 1.341 48 Y HN 0.503 nan 8.280 nan 0.000 0.456 49 S N 2.043 117.622 115.700 -0.202 0.000 2.538 49 S HA 0.577 5.047 4.470 0.000 0.000 0.288 49 S C 0.070 174.452 174.600 -0.363 0.000 1.108 49 S CA -0.071 57.870 58.200 -0.432 0.000 0.971 49 S CB 1.495 64.311 63.200 -0.639 0.000 1.041 49 S HN 1.661 nan 8.310 nan 0.000 0.483 50 V N 2.292 121.975 119.914 -0.385 0.000 3.471 50 V HA 0.667 4.787 4.120 0.000 0.000 0.258 50 V C 0.855 176.844 176.094 -0.176 0.000 1.192 50 V CA 1.037 63.123 62.300 -0.357 0.000 1.116 50 V CB -0.537 31.061 31.823 -0.376 0.000 0.792 50 V HN 0.964 nan 8.190 nan 0.000 0.459 51 G N -0.820 107.876 108.800 -0.173 0.000 2.619 51 G HA2 0.642 4.602 3.960 0.000 0.000 0.305 51 G HA3 0.642 4.602 3.960 0.000 0.000 0.305 51 G C -0.913 173.924 174.900 -0.105 0.000 1.330 51 G CA -0.433 44.602 45.100 -0.108 0.000 0.789 51 G HN 0.713 nan 8.290 nan 0.000 0.487 52 A N -1.080 121.703 122.820 -0.062 0.000 2.440 52 A HA 0.583 4.903 4.320 0.000 0.000 0.251 52 A C 1.560 179.120 177.584 -0.040 0.000 1.089 52 A CA 1.270 53.283 52.037 -0.040 0.000 0.779 52 A CB -0.093 18.897 19.000 -0.018 0.000 1.022 52 A HN 2.751 nan 8.150 nan 0.000 0.492 53 G N 1.019 109.804 108.800 -0.026 0.000 2.189 53 G HA2 -0.234 3.726 3.960 0.000 0.000 0.267 53 G HA3 -0.234 3.726 3.960 0.000 0.000 0.267 53 G C 0.097 174.969 174.900 -0.046 0.000 0.975 53 G CA 0.668 45.754 45.100 -0.024 0.000 0.644 53 G HN 0.808 nan 8.290 nan 0.000 0.537 54 I N 0.721 121.245 120.570 -0.076 0.000 2.354 54 I HA 0.632 4.802 4.170 0.000 0.000 0.292 54 I C 0.123 176.155 176.117 -0.142 0.000 0.989 54 I CA -0.493 60.738 61.300 -0.116 0.000 1.188 54 I CB 2.224 40.135 38.000 -0.148 0.000 1.342 54 I HN 0.061 nan 8.210 nan 0.000 0.457 55 T N 3.983 118.447 114.554 -0.150 0.000 2.932 55 T HA 0.445 4.795 4.350 0.000 0.000 0.318 55 T C -1.892 172.668 174.700 -0.233 0.000 1.265 55 T CA -0.432 61.577 62.100 -0.151 0.000 1.036 55 T CB 1.810 70.656 68.868 -0.037 0.000 1.209 55 T HN 0.586 nan 8.240 nan 0.000 0.484 56 D N 1.270 121.473 120.400 -0.328 0.000 2.717 56 D HA 0.266 4.906 4.640 0.000 0.000 0.223 56 D C -0.843 175.440 176.300 -0.029 0.000 1.240 56 D CA -0.460 53.366 54.000 -0.289 0.000 0.801 56 D CB 2.052 42.562 40.800 -0.483 0.000 1.556 56 D HN 0.657 nan 8.370 nan 0.000 0.462 57 Q N 1.048 120.952 119.800 0.173 0.000 2.428 57 Q HA 0.438 4.778 4.340 0.000 0.000 0.276 57 Q C -0.111 176.131 176.000 0.403 0.000 1.059 57 Q CA 0.345 56.370 55.803 0.370 0.000 0.923 57 Q CB 0.661 29.539 28.738 0.233 0.000 1.283 57 Q HN 0.485 nan 8.270 nan 0.000 0.447 58 G N 0.835 109.801 108.800 0.276 0.000 3.211 58 G HA2 0.067 4.027 3.960 0.000 0.000 0.167 58 G HA3 0.067 4.027 3.960 0.000 0.000 0.167 58 G C -0.205 174.739 174.900 0.074 0.000 1.212 58 G CA -0.044 45.163 45.100 0.178 0.000 0.928 58 G HN 0.842 nan 8.290 nan 0.000 0.607 59 E N -1.221 118.991 120.200 0.020 0.000 2.358 59 E HA 0.022 4.372 4.350 0.000 0.000 0.195 59 E C 0.654 177.267 176.600 0.022 0.000 1.010 59 E CA 0.887 57.299 56.400 0.020 0.000 0.856 59 E CB 0.158 29.865 29.700 0.012 0.000 0.795 59 E HN 0.359 nan 8.360 nan 0.000 0.504 60 V N -1.993 117.923 119.914 0.003 0.000 3.076 60 V HA 0.286 4.406 4.120 0.000 0.000 0.374 60 V C -2.212 173.889 176.094 0.011 0.000 1.303 60 V CA -0.938 61.377 62.300 0.025 0.000 1.602 60 V CB 0.847 32.697 31.823 0.045 0.000 1.167 60 V HN -0.035 nan 8.190 nan 0.000 0.596 61 P HA -0.010 nan 4.420 nan 0.000 0.242 61 P C 0.332 177.682 177.300 0.082 0.000 1.197 61 P CA 0.452 63.474 63.100 -0.131 0.000 0.765 61 P CB 0.203 31.924 31.700 0.036 0.000 0.936 62 N N 1.069 119.824 118.700 0.091 0.000 2.399 62 N HA 0.382 5.122 4.740 0.000 0.000 0.259 62 N C 0.445 175.914 175.510 -0.068 0.000 1.160 62 N CA 1.094 54.167 53.050 0.038 0.000 0.946 62 N CB -0.228 38.275 38.487 0.027 0.000 1.156 62 N HN 0.236 nan 8.380 nan 0.000 0.489 66 N N 0.315 119.136 118.700 0.202 0.000 2.531 66 N HA 0.874 5.614 4.740 0.000 0.000 0.290 66 N C -1.950 173.540 175.510 -0.033 0.000 1.257 66 N CA -0.744 52.343 53.050 0.060 0.000 0.863 66 N CB 2.417 40.900 38.487 -0.007 0.000 1.320 66 N HN 0.563 nan 8.380 nan 0.000 0.538 67 V N -0.071 119.756 119.914 -0.145 0.000 3.036 67 V HA 0.494 4.614 4.120 0.000 0.000 0.288 67 V C -1.162 174.904 176.094 -0.046 0.000 1.407 67 V CA -0.506 61.698 62.300 -0.160 0.000 0.983 67 V CB 1.898 33.579 31.823 -0.236 0.000 1.128 67 V HN 0.821 nan 8.190 nan 0.000 0.439 68 S N 2.883 118.608 115.700 0.041 0.000 2.671 68 S HA 0.866 5.336 4.470 0.000 0.000 0.299 68 S C -0.735 174.045 174.600 0.300 0.000 1.116 68 S CA -0.777 57.498 58.200 0.125 0.000 0.912 68 S CB 2.101 65.343 63.200 0.071 0.000 1.130 68 S HN 0.727 nan 8.310 nan 0.000 0.501 69 R N 0.861 121.483 120.500 0.203 0.000 2.672 69 R HA 0.246 4.586 4.340 0.000 0.000 0.228 69 R C 0.648 176.999 176.300 0.086 0.000 1.501 69 R CA 0.228 56.442 56.100 0.190 0.000 1.514 69 R CB -0.700 29.667 30.300 0.111 0.000 1.489 69 R HN 0.651 nan 8.270 nan 0.000 0.747 70 S N -1.952 113.798 115.700 0.083 0.000 2.368 70 S HA -0.005 4.465 4.470 0.000 0.000 0.224 70 S C 0.816 175.440 174.600 0.040 0.000 1.029 70 S CA 1.050 59.279 58.200 0.049 0.000 0.988 70 S CB -0.017 63.210 63.200 0.046 0.000 0.838 70 S HN 0.366 nan 8.310 nan 0.000 0.462 71 T N 0.590 115.176 114.554 0.054 0.000 2.948 71 T HA 0.468 4.818 4.350 0.000 0.000 0.285 71 T C 0.791 175.513 174.700 0.037 0.000 1.019 71 T CA -0.294 61.830 62.100 0.040 0.000 1.013 71 T CB 1.527 70.420 68.868 0.043 0.000 1.117 71 T HN 0.150 nan 8.240 nan 0.000 0.533 72 T N -0.397 114.170 114.554 0.022 0.000 3.100 72 T HA 0.060 4.410 4.350 0.000 0.000 0.253 72 T C 1.122 175.836 174.700 0.023 0.000 1.118 72 T CA 0.796 62.903 62.100 0.012 0.000 1.058 72 T CB -0.165 68.707 68.868 0.008 0.000 0.953 72 T HN 0.558 nan 8.240 nan 0.000 0.515 73 E N 0.725 120.945 120.200 0.034 0.000 2.364 73 E HA 0.166 4.516 4.350 0.000 0.000 0.196 73 E C 0.045 176.685 176.600 0.066 0.000 0.990 73 E CA 0.267 56.688 56.400 0.034 0.000 0.886 73 E CB 0.464 30.176 29.700 0.020 0.000 0.866 73 E HN 0.460 nan 8.360 nan 0.000 0.493 74 D N -0.441 120.019 120.400 0.100 0.000 2.342 74 D HA 0.259 4.899 4.640 0.000 0.000 0.243 74 D C -1.143 175.329 176.300 0.285 0.000 1.019 74 D CA -0.531 53.563 54.000 0.158 0.000 0.864 74 D CB 1.928 42.806 40.800 0.130 0.000 1.315 74 D HN -0.110 nan 8.370 nan 0.000 0.468 75 F N 2.269 122.289 119.950 0.117 0.000 2.971 75 F HA 0.283 4.810 4.527 0.000 0.000 0.373 75 F C -2.791 173.257 175.800 0.414 0.000 1.288 75 F CA -2.421 55.697 58.000 0.197 0.000 1.204 75 F CB 1.300 40.378 39.000 0.130 0.000 1.852 75 F HN -0.084 nan 8.300 nan 0.000 0.624 76 P HA 0.164 nan 4.420 nan 0.000 0.276 76 P C -0.641 176.606 177.300 -0.087 0.000 1.264 76 P CA -0.058 63.120 63.100 0.131 0.000 0.769 76 P CB 0.831 32.581 31.700 0.083 0.000 0.840 77 L N 4.930 125.982 121.223 -0.285 0.000 2.305 77 L HA 0.397 4.737 4.340 0.000 0.000 0.281 77 L C 0.038 176.678 176.870 -0.384 0.000 1.085 77 L CA 0.058 54.486 54.840 -0.686 0.000 0.813 77 L CB 0.313 41.363 42.059 -1.682 0.000 1.157 77 L HN 0.247 nan 8.230 nan 0.000 0.436 78 R N 5.206 125.571 120.500 -0.225 0.000 2.480 78 R HA 0.536 4.876 4.340 0.000 0.000 0.306 78 R C -1.504 174.740 176.300 -0.093 0.000 0.958 78 R CA -0.745 55.273 56.100 -0.137 0.000 0.861 78 R CB 1.319 31.566 30.300 -0.088 0.000 1.171 78 R HN 0.666 nan 8.270 nan 0.000 0.445 79 L N 5.839 126.989 121.223 -0.121 0.000 2.262 79 L HA 0.243 4.583 4.340 0.000 0.000 0.288 79 L C 1.361 178.164 176.870 -0.111 0.000 1.035 79 L CA -0.373 54.381 54.840 -0.144 0.000 0.820 79 L CB 1.467 43.430 42.059 -0.161 0.000 1.204 79 L HN 0.645 nan 8.230 nan 0.000 0.424 80 L N 1.800 122.960 121.223 -0.105 0.000 1.950 80 L HA -0.039 4.301 4.340 0.000 0.000 0.210 80 L C 1.049 177.880 176.870 -0.066 0.000 1.079 80 L CA 1.295 56.092 54.840 -0.072 0.000 0.754 80 L CB -0.175 41.848 42.059 -0.060 0.000 0.889 80 L HN 0.672 nan 8.230 nan 0.000 0.433 81 S N -0.141 115.515 115.700 -0.074 0.000 2.601 81 S HA 0.645 5.115 4.470 0.000 0.000 0.312 81 S C -0.044 174.513 174.600 -0.072 0.000 1.107 81 S CA -0.879 57.286 58.200 -0.058 0.000 1.129 81 S CB 1.365 64.539 63.200 -0.043 0.000 0.982 81 S HN 0.304 nan 8.310 nan 0.000 0.469 82 A N 2.944 125.727 122.820 -0.061 0.000 2.614 82 A HA 0.513 4.833 4.320 0.000 0.000 0.231 82 A C 0.671 178.231 177.584 -0.039 0.000 1.076 82 A CA 0.331 52.335 52.037 -0.054 0.000 0.767 82 A CB -0.417 18.570 19.000 -0.020 0.000 1.012 82 A HN 1.979 nan 8.150 nan 0.000 0.512 83 A N 2.103 124.905 122.820 -0.030 0.000 2.549 83 A HA 0.718 5.038 4.320 0.000 0.000 0.297 83 A C -2.200 175.399 177.584 0.025 0.000 1.061 83 A CA -1.291 50.739 52.037 -0.011 0.000 0.690 83 A CB 1.057 20.035 19.000 -0.037 0.000 1.287 83 A HN 0.432 nan 8.150 nan 0.000 0.402 84 P HA -0.173 nan 4.420 nan 0.000 0.220 84 P C 1.421 178.762 177.300 0.070 0.000 1.144 84 P CA 2.169 65.305 63.100 0.060 0.000 0.800 84 P CB 0.260 31.990 31.700 0.050 0.000 0.772 85 S N -1.799 113.936 115.700 0.057 0.000 2.496 85 S HA -0.046 4.424 4.470 0.000 0.000 0.224 85 S C 1.661 176.327 174.600 0.111 0.000 0.996 85 S CA 0.268 58.510 58.200 0.070 0.000 0.927 85 S CB -0.768 62.462 63.200 0.051 0.000 0.774 85 S HN 0.149 nan 8.310 nan 0.000 0.524 86 Q N 1.508 121.381 119.800 0.121 0.000 2.488 86 Q HA 0.083 4.423 4.340 0.000 0.000 0.211 86 Q C -0.016 176.159 176.000 0.291 0.000 0.967 86 Q CA 0.476 56.417 55.803 0.229 0.000 0.926 86 Q CB -0.693 28.120 28.738 0.125 0.000 0.992 86 Q HN 0.427 nan 8.270 nan 0.000 0.506 87 T N 1.691 116.359 114.554 0.189 0.000 2.754 87 T HA 0.230 4.580 4.350 0.000 0.000 0.282 87 T C 0.095 174.882 174.700 0.145 0.000 0.923 87 T CA 0.263 62.470 62.100 0.179 0.000 1.164 87 T CB 0.281 69.231 68.868 0.137 0.000 0.873 87 T HN 0.140 nan 8.240 nan 0.000 0.537 88 S N 2.619 118.414 115.700 0.158 0.000 2.680 88 S HA 0.528 4.998 4.470 0.000 0.000 0.276 88 S C -1.646 172.911 174.600 -0.072 0.000 1.189 88 S CA -0.707 57.477 58.200 -0.026 0.000 0.909 88 S CB 0.692 63.761 63.200 -0.218 0.000 1.227 88 S HN 0.334 nan 8.310 nan 0.000 0.501 89 V N 2.411 122.158 119.914 -0.277 0.000 2.417 89 V HA 0.559 4.679 4.120 0.000 0.000 0.291 89 V C -1.548 174.192 176.094 -0.590 0.000 1.024 89 V CA -0.367 61.726 62.300 -0.344 0.000 0.861 89 V CB 0.985 32.572 31.823 -0.393 0.000 0.985 89 V HN 0.734 nan 8.190 nan 0.000 0.436 90 Y N 4.483 124.570 120.300 -0.355 0.000 2.331 90 Y HA 0.661 5.211 4.550 0.000 0.000 0.338 90 Y C -0.407 175.409 175.900 -0.141 0.000 0.992 90 Y CA -0.875 57.150 58.100 -0.126 0.000 1.121 90 Y CB 1.315 39.782 38.460 0.012 0.000 1.184 90 Y HN 0.488 nan 8.280 nan 0.000 0.469 91 F N 2.248 122.454 119.950 0.428 0.000 2.467 91 F HA 0.471 4.998 4.527 -0.000 0.000 0.336 91 F C -0.098 175.837 175.800 0.225 0.000 1.123 91 F CA -1.173 57.010 58.000 0.307 0.000 0.964 91 F CB 1.193 40.369 39.000 0.292 0.000 1.136 91 F HN 0.436 nan 8.300 nan 0.000 0.447 92 c N 3.803 122.399 118.600 -0.006 0.000 2.319 92 c HA 0.943 5.513 4.570 0.000 0.000 0.335 92 c C -0.082 173.858 174.090 -0.250 0.000 1.274 92 c CA -0.133 55.842 56.329 -0.591 0.000 1.806 92 c CB -0.790 40.920 42.510 -1.333 0.000 2.329 92 c HN 0.961 nan 8.230 nan 0.000 0.524 93 A N 4.210 126.885 122.820 -0.242 0.000 2.430 93 A HA 0.959 5.279 4.320 0.000 0.000 0.300 93 A C -0.425 177.045 177.584 -0.190 0.000 1.124 93 A CA -0.119 51.712 52.037 -0.342 0.000 0.766 93 A CB 1.688 20.194 19.000 -0.825 0.000 1.328 93 A HN 1.731 nan 8.150 nan 0.000 0.424 94 S N 0.427 116.036 115.700 -0.151 0.000 2.588 94 S HA 0.864 5.334 4.470 0.000 0.000 0.275 94 S C -0.883 173.605 174.600 -0.186 0.000 1.130 94 S CA -0.780 57.397 58.200 -0.039 0.000 0.855 94 S CB 1.860 65.182 63.200 0.202 0.000 1.116 94 S HN 0.879 nan 8.310 nan 0.000 0.472 95 R N 0.937 121.222 120.500 -0.358 0.000 2.740 95 R HA 0.484 4.824 4.340 0.000 0.000 0.273 95 R C -2.119 173.756 176.300 -0.708 0.000 0.998 95 R CA -2.428 53.274 56.100 -0.664 0.000 0.900 95 R CB 2.303 32.252 30.300 -0.586 0.000 1.223 95 R HN 0.523 nan 8.270 nan 0.000 0.466 96 P HA -0.163 nan 4.420 nan 0.000 0.213 96 P C 0.746 178.029 177.300 -0.029 0.000 1.170 96 P CA 2.159 65.114 63.100 -0.241 0.000 0.898 96 P CB 0.535 32.181 31.700 -0.089 0.000 0.787 97 G N 0.024 108.822 108.800 -0.004 0.000 2.669 97 G HA2 -0.257 3.703 3.960 0.000 0.000 0.250 97 G HA3 -0.257 3.703 3.960 0.000 0.000 0.250 97 G C 0.233 175.159 174.900 0.043 0.000 1.247 97 G CA 0.111 45.264 45.100 0.089 0.000 0.958 97 G HN 0.306 nan 8.290 nan 0.000 0.559 98 L N 2.463 123.705 121.223 0.032 0.000 2.592 98 L HA 0.578 4.918 4.340 0.000 0.000 0.227 98 L C 3.015 179.899 176.870 0.023 0.000 1.127 98 L CA 1.956 56.808 54.840 0.019 0.000 0.884 98 L CB -0.275 41.788 42.059 0.007 0.000 1.065 98 L HN 0.936 nan 8.230 nan 0.000 0.457 99 A N -0.572 122.269 122.820 0.035 0.000 2.067 99 A HA 0.394 4.714 4.320 0.000 0.000 0.219 99 A C 1.338 178.948 177.584 0.043 0.000 1.158 99 A CA 0.852 52.916 52.037 0.045 0.000 0.661 99 A CB -0.706 18.340 19.000 0.077 0.000 0.801 99 A HN 0.469 nan 8.150 nan 0.000 0.452 100 G N -3.134 105.688 108.800 0.035 0.000 2.712 100 G HA2 0.488 4.449 3.960 0.000 0.000 0.686 100 G HA3 0.488 4.449 3.960 0.000 0.000 0.686 100 G C 0.559 175.486 174.900 0.045 0.000 1.321 100 G CA -0.054 45.064 45.100 0.031 0.000 0.813 100 G HN 2.498 nan 8.290 nan 0.000 0.599 101 G N -1.110 107.711 108.800 0.036 0.000 2.362 101 G HA2 0.601 4.561 3.960 0.000 0.000 0.517 101 G HA3 0.601 4.561 3.960 0.000 0.000 0.517 101 G C 0.250 175.172 174.900 0.037 0.000 1.256 101 G CA 0.922 46.052 45.100 0.050 0.000 1.027 101 G HN 2.761 nan 8.290 nan 0.000 0.491 102 R N 1.439 121.974 120.500 0.058 0.000 2.480 102 R HA 0.558 4.898 4.340 0.000 0.000 0.303 102 R C -0.962 175.328 176.300 -0.018 0.000 0.985 102 R CA 0.322 56.444 56.100 0.038 0.000 1.051 102 R CB -1.035 nan 30.300 nan 0.000 0.935 102 R HN 0.801 nan 8.270 nan 0.000 0.410 106 Q N 2.266 121.651 119.800 -0.691 0.000 2.271 106 Q HA 0.440 4.780 4.340 0.000 0.000 0.258 106 Q C -1.620 173.948 176.000 -0.720 0.000 0.936 106 Q CA -0.603 54.801 55.803 -0.666 0.000 0.909 106 Q CB 0.883 29.331 28.738 -0.484 0.000 1.253 106 Q HN 0.480 nan 8.270 nan 0.000 0.440 107 Y N 2.612 122.827 120.300 -0.142 0.000 2.364 107 Y HA 0.423 4.973 4.550 -0.000 0.000 0.340 107 Y C -0.779 175.028 175.900 -0.155 0.000 0.975 107 Y CA -0.789 57.287 58.100 -0.039 0.000 1.089 107 Y CB 0.995 39.471 38.460 0.026 0.000 1.192 107 Y HN 0.518 nan 8.280 nan 0.000 0.454 108 F N 1.091 121.051 119.950 0.018 0.000 2.377 108 F HA 0.630 5.157 4.527 0.000 0.000 0.328 108 F C 1.035 176.837 175.800 0.003 0.000 1.094 108 F CA -0.680 57.287 58.000 -0.056 0.000 1.093 108 F CB 1.025 39.895 39.000 -0.217 0.000 1.214 108 F HN 0.586 nan 8.300 nan 0.000 0.518 109 G N 1.406 110.325 108.800 0.198 0.000 2.477 109 G HA2 0.390 4.350 3.960 0.000 0.000 0.304 109 G HA3 0.390 4.350 3.960 0.000 0.000 0.304 109 G C -1.924 173.123 174.900 0.245 0.000 1.175 109 G CA -1.386 43.801 45.100 0.146 0.000 0.907 109 G HN 0.427 nan 8.290 nan 0.000 0.509 110 P HA -0.009 nan 4.420 nan 0.000 0.220 110 P C 1.093 178.523 177.300 0.217 0.000 1.144 110 P CA 1.581 64.775 63.100 0.157 0.000 0.800 110 P CB -0.103 31.629 31.700 0.055 0.000 0.772 111 G N -0.463 108.454 108.800 0.195 0.000 2.758 111 G HA2 0.037 3.997 3.960 0.000 0.000 0.686 111 G HA3 0.037 3.997 3.960 0.000 0.000 0.686 111 G C -0.466 174.313 174.900 -0.201 0.000 1.389 111 G CA -0.337 44.720 45.100 -0.073 0.000 0.845 111 G HN 0.529 nan 8.290 nan 0.000 0.572 112 T N -1.675 112.737 114.554 -0.237 0.000 2.893 112 T HA 0.776 5.126 4.350 0.000 0.000 0.293 112 T C -0.226 174.315 174.700 -0.266 0.000 1.027 112 T CA -0.738 61.204 62.100 -0.263 0.000 0.988 112 T CB 2.370 71.172 68.868 -0.109 0.000 1.043 112 T HN 0.820 nan 8.240 nan 0.000 0.461 113 R N 1.574 121.832 120.500 -0.403 0.000 2.460 113 R HA 0.744 5.084 4.340 0.000 0.000 0.303 113 R C -1.379 174.849 176.300 -0.121 0.000 0.968 113 R CA -0.958 54.978 56.100 -0.273 0.000 0.889 113 R CB 1.332 31.388 30.300 -0.406 0.000 1.123 113 R HN 0.756 nan 8.270 nan 0.000 0.455 114 L N 2.568 123.850 121.223 0.099 0.000 2.438 114 L HA 0.515 4.855 4.340 0.000 0.000 0.270 114 L C -1.241 175.783 176.870 0.256 0.000 0.972 114 L CA -0.160 54.797 54.840 0.195 0.000 0.831 114 L CB 2.440 44.571 42.059 0.121 0.000 1.273 114 L HN 0.610 nan 8.230 nan 0.000 0.405 115 T N 1.737 116.454 114.554 0.273 0.000 2.927 115 T HA 0.848 5.198 4.350 0.000 0.000 0.286 115 T C -1.177 173.604 174.700 0.134 0.000 1.040 115 T CA -0.619 61.568 62.100 0.145 0.000 1.010 115 T CB 1.958 70.789 68.868 -0.061 0.000 1.177 115 T HN 0.697 nan 8.240 nan 0.000 0.546 116 T N 0.739 115.375 114.554 0.137 0.000 3.353 116 T HA 0.068 4.418 4.350 0.000 0.000 0.420 116 T C 0.631 175.376 174.700 0.076 0.000 1.673 116 T CA -0.723 61.452 62.100 0.126 0.000 1.085 116 T CB 1.108 70.079 68.868 0.173 0.000 1.616 116 T HN 0.658 nan 8.240 nan 0.000 0.467 117 E N 0.910 121.137 120.200 0.046 0.000 2.070 117 E HA -0.144 4.206 4.350 0.000 0.000 0.197 117 E C 0.395 177.008 176.600 0.021 0.000 1.004 117 E CA 1.155 57.569 56.400 0.025 0.000 0.805 117 E CB 0.233 29.938 29.700 0.009 0.000 0.744 117 E HN 0.407 nan 8.360 nan 0.000 0.451 118 D N -0.050 120.358 120.400 0.013 0.000 2.471 118 D HA 0.079 4.719 4.640 0.000 0.000 0.245 118 D C -1.082 175.241 176.300 0.038 0.000 1.116 118 D CA -0.607 53.398 54.000 0.009 0.000 0.853 118 D CB 1.281 42.067 40.800 -0.023 0.000 1.123 118 D HN -0.103 nan 8.370 nan 0.000 0.540 119 L N 4.736 126.002 121.223 0.072 0.000 2.752 119 L HA 0.078 4.418 4.340 0.000 0.000 0.251 119 L C 0.606 177.578 176.870 0.170 0.000 1.436 119 L CA 0.832 55.761 54.840 0.149 0.000 1.181 119 L CB -0.606 41.547 42.059 0.158 0.000 1.414 119 L HN 0.279 nan 8.230 nan 0.000 0.448 120 K N -0.162 120.326 120.400 0.147 0.000 2.585 120 K HA 0.259 4.579 4.320 0.000 0.000 0.198 120 K C 0.748 177.553 176.600 0.342 0.000 1.403 120 K CA 0.146 56.515 56.287 0.136 0.000 1.021 120 K CB 0.024 32.504 32.500 -0.034 0.000 1.558 120 K HN 0.305 nan 8.250 nan 0.000 0.524 121 N N 2.650 121.461 118.700 0.184 0.000 2.678 121 N HA -0.045 4.695 4.740 0.000 0.000 0.223 121 N C 0.300 176.015 175.510 0.342 0.000 1.455 121 N CA 0.290 53.391 53.050 0.086 0.000 0.907 121 N CB -0.057 38.121 38.487 -0.515 0.000 1.239 121 N HN -0.096 nan 8.380 nan 0.000 0.497 122 V N 1.020 121.271 119.914 0.562 0.000 3.272 122 V HA 0.078 4.198 4.120 0.000 0.000 0.361 122 V C 0.351 176.817 176.094 0.619 0.000 1.288 122 V CA -0.399 62.270 62.300 0.615 0.000 1.315 122 V CB -1.488 30.637 31.823 0.502 0.000 1.235 122 V HN 0.103 nan 8.190 nan 0.000 0.465 123 F N 4.227 124.329 119.950 0.252 0.000 2.417 123 F HA 0.005 4.532 4.527 0.000 0.000 0.412 123 F C -1.099 174.551 175.800 -0.250 0.000 0.964 123 F CA -1.437 56.605 58.000 0.070 0.000 1.081 123 F CB -0.427 38.626 39.000 0.089 0.000 0.909 123 F HN 0.215 nan 8.300 nan 0.000 0.522 124 P HA 0.219 nan 4.420 nan 0.000 0.278 124 P C -2.690 174.326 177.300 -0.473 0.000 1.266 124 P CA -1.753 60.686 63.100 -1.102 0.000 0.807 124 P CB 0.801 32.075 31.700 -0.710 0.000 1.094 125 P HA 0.242 nan 4.420 nan 0.000 0.276 125 P C -0.699 176.533 177.300 -0.113 0.000 1.244 125 P CA -0.077 62.934 63.100 -0.149 0.000 0.801 125 P CB 0.900 32.401 31.700 -0.332 0.000 1.006 126 E N 0.532 120.716 120.200 -0.026 0.000 2.255 126 E HA 0.300 4.650 4.350 0.000 0.000 0.245 126 E C -0.594 175.995 176.600 -0.017 0.000 0.909 126 E CA -0.773 55.613 56.400 -0.024 0.000 0.747 126 E CB 1.251 30.962 29.700 0.018 0.000 1.215 126 E HN 0.169 nan 8.360 nan 0.000 0.424 127 V N 1.645 121.521 119.914 -0.064 0.000 2.775 127 V HA 0.611 4.731 4.120 0.000 0.000 0.299 127 V C 0.262 176.323 176.094 -0.055 0.000 1.062 127 V CA -0.382 61.877 62.300 -0.069 0.000 1.063 127 V CB 1.289 33.035 31.823 -0.128 0.000 0.994 127 V HN 0.701 nan 8.190 nan 0.000 0.483 128 A N 3.692 126.493 122.820 -0.032 0.000 2.491 128 A HA 0.701 5.021 4.320 0.000 0.000 0.293 128 A C -1.125 176.381 177.584 -0.130 0.000 1.047 128 A CA -0.441 51.526 52.037 -0.117 0.000 0.735 128 A CB 1.498 20.434 19.000 -0.108 0.000 1.281 128 A HN 0.582 nan 8.150 nan 0.000 0.398 129 V N 2.140 121.915 119.914 -0.231 0.000 2.539 129 V HA 0.610 4.730 4.120 0.000 0.000 0.292 129 V C -0.854 175.069 176.094 -0.285 0.000 1.045 129 V CA -0.150 62.104 62.300 -0.076 0.000 0.945 129 V CB 0.979 32.808 31.823 0.009 0.000 0.993 129 V HN 0.663 nan 8.190 nan 0.000 0.464 130 F N 1.751 121.748 119.950 0.079 0.000 2.493 130 F HA 0.463 4.990 4.527 0.000 0.000 0.329 130 F C 0.613 176.404 175.800 -0.015 0.000 1.126 130 F CA -0.854 57.173 58.000 0.045 0.000 0.937 130 F CB 1.192 40.209 39.000 0.029 0.000 1.146 130 F HN 0.481 nan 8.300 nan 0.000 0.442 131 E N 4.510 124.782 120.200 0.120 0.000 2.398 131 E HA 0.151 4.501 4.350 0.000 0.000 0.263 131 E C -2.111 174.385 176.600 -0.173 0.000 1.046 131 E CA -1.662 54.703 56.400 -0.058 0.000 0.908 131 E CB 0.097 29.915 29.700 0.198 0.000 0.963 131 E HN 0.244 nan 8.360 nan 0.000 0.431 132 P HA -0.085 nan 4.420 nan 0.000 0.269 132 P C -0.611 176.593 177.300 -0.160 0.000 1.211 132 P CA 0.008 62.861 63.100 -0.412 0.000 0.781 132 P CB 0.461 31.719 31.700 -0.735 0.000 0.877 133 S N -0.433 115.211 115.700 -0.094 0.000 2.578 133 S HA 0.214 4.684 4.470 0.000 0.000 0.283 133 S C 0.978 175.592 174.600 0.023 0.000 1.195 133 S CA -0.754 57.439 58.200 -0.012 0.000 1.050 133 S CB 1.161 64.352 63.200 -0.016 0.000 1.012 133 S HN 0.415 nan 8.310 nan 0.000 0.511 134 E N 1.290 121.527 120.200 0.061 0.000 2.267 134 E HA -0.152 4.198 4.350 0.000 0.000 0.197 134 E C 1.983 178.625 176.600 0.070 0.000 0.998 134 E CA 1.088 57.538 56.400 0.082 0.000 0.830 134 E CB -0.293 29.457 29.700 0.084 0.000 0.751 134 E HN 0.806 nan 8.360 nan 0.000 0.491 135 A N 2.007 124.857 122.820 0.049 0.000 1.855 135 A HA -0.210 4.110 4.320 0.000 0.000 0.213 135 A C 2.150 179.775 177.584 0.068 0.000 1.195 135 A CA 1.418 53.485 52.037 0.051 0.000 0.610 135 A CB -0.414 18.591 19.000 0.008 0.000 0.837 135 A HN 0.343 nan 8.150 nan 0.000 0.444 136 E N -0.115 120.100 120.200 0.024 0.000 2.106 136 E HA -0.151 4.199 4.350 0.000 0.000 0.192 136 E C 1.944 178.578 176.600 0.055 0.000 0.984 136 E CA 1.230 57.646 56.400 0.027 0.000 0.806 136 E CB -0.371 29.308 29.700 -0.036 0.000 0.750 136 E HN 0.592 nan 8.360 nan 0.000 0.458 137 I N 1.722 122.319 120.570 0.045 0.000 2.315 137 I HA -0.232 3.938 4.170 0.000 0.000 0.248 137 I C 2.302 178.474 176.117 0.093 0.000 1.117 137 I CA 1.717 63.061 61.300 0.073 0.000 1.404 137 I CB -0.114 37.955 38.000 0.115 0.000 1.071 137 I HN 0.300 nan 8.210 nan 0.000 0.419 138 S N -1.388 114.371 115.700 0.098 0.000 2.446 138 S HA -0.161 4.309 4.470 0.000 0.000 0.225 138 S C 1.718 176.364 174.600 0.077 0.000 1.016 138 S CA 0.499 58.751 58.200 0.086 0.000 0.943 138 S CB -0.372 62.881 63.200 0.088 0.000 0.786 138 S HN 0.607 nan 8.310 nan 0.000 0.508 139 H N 2.342 121.422 119.070 0.017 0.000 2.366 139 H HA 0.124 4.680 4.556 0.000 0.000 0.330 139 H C 2.417 177.750 175.328 0.008 0.000 1.142 139 H CA 2.386 58.440 56.048 0.010 0.000 1.655 139 H CB -0.559 29.204 29.762 0.002 0.000 1.519 139 H HN 0.477 nan 8.280 nan 0.000 0.609 140 T N -0.632 114.042 114.554 0.199 0.000 3.139 140 T HA -0.136 4.214 4.350 0.000 0.000 0.267 140 T C 0.743 175.474 174.700 0.051 0.000 1.164 140 T CA 1.090 63.249 62.100 0.098 0.000 1.075 140 T CB -0.393 68.520 68.868 0.076 0.000 0.904 140 T HN 0.566 nan 8.240 nan 0.000 0.540 141 Q N -0.308 119.526 119.800 0.056 0.000 2.468 141 Q HA -0.178 4.163 4.340 0.000 0.000 0.256 141 Q C -0.561 175.474 176.000 0.058 0.000 0.984 141 Q CA 0.943 56.779 55.803 0.054 0.000 1.110 141 Q CB -1.264 27.497 28.738 0.039 0.000 1.527 141 Q HN 0.681 nan 8.270 nan 0.000 0.535 142 K N -0.525 119.899 120.400 0.041 0.000 2.385 142 K HA 0.814 5.134 4.320 0.000 0.000 0.248 142 K C -0.973 175.605 176.600 -0.036 0.000 0.955 142 K CA -0.251 56.045 56.287 0.014 0.000 0.816 142 K CB 1.991 34.485 32.500 -0.009 0.000 1.250 142 K HN 0.094 nan 8.250 nan 0.000 0.434 143 A N 1.282 124.048 122.820 -0.090 0.000 2.311 143 A HA 0.449 4.769 4.320 0.000 0.000 0.306 143 A C -0.521 176.859 177.584 -0.340 0.000 1.189 143 A CA -0.686 51.194 52.037 -0.262 0.000 0.791 143 A CB 0.573 19.331 19.000 -0.403 0.000 1.172 143 A HN 0.658 nan 8.150 nan 0.000 0.481 144 T N 0.620 114.976 114.554 -0.329 0.000 2.767 144 T HA 0.654 5.004 4.350 0.000 0.000 0.284 144 T C -0.598 173.880 174.700 -0.371 0.000 0.973 144 T CA -0.532 61.374 62.100 -0.322 0.000 0.996 144 T CB 0.582 69.324 68.868 -0.210 0.000 0.927 144 T HN 0.236 nan 8.240 nan 0.000 0.456 145 L N 4.089 125.057 121.223 -0.425 0.000 2.305 145 L HA 0.535 4.875 4.340 0.000 0.000 0.284 145 L C 0.023 176.873 176.870 -0.033 0.000 1.013 145 L CA -1.013 53.657 54.840 -0.282 0.000 0.819 145 L CB 1.746 43.575 42.059 -0.383 0.000 1.227 145 L HN 0.750 nan 8.230 nan 0.000 0.417 146 V N -0.089 119.910 119.914 0.142 0.000 2.370 146 V HA 0.561 4.681 4.120 0.000 0.000 0.279 146 V C 0.301 176.658 176.094 0.438 0.000 1.029 146 V CA -0.693 61.747 62.300 0.233 0.000 0.870 146 V CB 1.032 32.893 31.823 0.064 0.000 0.984 146 V HN 0.900 nan 8.190 nan 0.000 0.451 147 c N 5.663 124.544 118.600 0.468 0.000 2.345 147 c HA 0.847 5.417 4.570 0.000 0.000 0.369 147 c C -0.162 174.074 174.090 0.243 0.000 1.273 147 c CA -0.512 55.987 56.329 0.284 0.000 2.310 147 c CB 0.905 43.391 42.510 -0.041 0.000 2.219 147 c HN 1.044 nan 8.230 nan 0.000 0.587 148 L N 2.702 124.036 121.223 0.184 0.000 2.753 148 L HA 0.472 4.812 4.340 0.000 0.000 0.259 148 L C -0.445 176.490 176.870 0.108 0.000 0.958 148 L CA -0.129 54.818 54.840 0.178 0.000 0.955 148 L CB 1.067 43.301 42.059 0.292 0.000 1.317 148 L HN 0.882 nan 8.230 nan 0.000 0.436 149 A N 2.389 125.244 122.820 0.058 0.000 2.274 149 A HA 0.857 5.177 4.320 0.000 0.000 0.309 149 A C -0.026 177.677 177.584 0.198 0.000 1.226 149 A CA -0.131 51.898 52.037 -0.015 0.000 0.853 149 A CB 0.921 19.753 19.000 -0.282 0.000 1.146 149 A HN 0.573 nan 8.150 nan 0.000 0.518 150 T N -1.368 113.333 114.554 0.246 0.000 2.883 150 T HA 0.643 4.993 4.350 0.000 0.000 0.301 150 T C 0.699 175.623 174.700 0.373 0.000 1.158 150 T CA 0.127 62.445 62.100 0.363 0.000 1.007 150 T CB 1.292 70.293 68.868 0.221 0.000 1.186 150 T HN 2.356 nan 8.240 nan 0.000 0.499 151 G N 1.044 110.038 108.800 0.322 0.000 2.168 151 G HA2 -0.201 3.759 3.960 0.000 0.000 0.263 151 G HA3 -0.201 3.759 3.960 0.000 0.000 0.263 151 G C -0.082 175.064 174.900 0.409 0.000 0.977 151 G CA 0.425 45.711 45.100 0.310 0.000 0.659 151 G HN 1.509 nan 8.290 nan 0.000 0.533 152 F N -0.503 119.565 119.950 0.197 0.000 2.375 152 F HA 0.824 5.351 4.527 0.000 0.000 0.333 152 F C -0.268 175.771 175.800 0.398 0.000 1.104 152 F CA -2.823 55.291 58.000 0.190 0.000 1.149 152 F CB 0.836 39.867 39.000 0.052 0.000 1.190 152 F HN 0.290 nan 8.300 nan 0.000 0.533 153 Y N 3.763 124.251 120.300 0.313 0.000 2.474 153 Y HA 0.442 4.992 4.550 0.000 0.000 0.326 153 Y C -3.015 173.140 175.900 0.425 0.000 1.160 153 Y CA -2.587 55.674 58.100 0.267 0.000 1.056 153 Y CB 2.028 40.488 38.460 -0.000 0.000 1.330 153 Y HN 0.579 nan 8.280 nan 0.000 0.447 154 P HA 0.075 nan 4.420 nan 0.000 0.277 154 P C -0.417 176.763 177.300 -0.199 0.000 1.276 154 P CA 0.092 62.768 63.100 -0.706 0.000 0.788 154 P CB 0.837 31.887 31.700 -1.083 0.000 1.114 155 D N -1.072 119.063 120.400 -0.442 0.000 2.948 155 D HA -0.074 4.566 4.640 0.000 0.000 0.241 155 D C -0.285 176.142 176.300 0.213 0.000 1.198 155 D CA 0.219 54.003 54.000 -0.360 0.000 0.926 155 D CB -1.504 38.633 40.800 -1.106 0.000 1.151 155 D HN 0.501 nan 8.370 nan 0.000 0.441 156 H N 0.102 119.223 119.070 0.085 0.000 2.556 156 H HA 0.356 4.912 4.556 0.000 0.000 0.240 156 H C -0.065 175.111 175.328 -0.253 0.000 1.543 156 H CA -0.951 54.974 56.048 -0.206 0.000 1.287 156 H CB 0.772 30.373 29.762 -0.268 0.000 1.529 156 H HN 0.146 nan 8.280 nan 0.000 0.553 157 V N -0.436 119.450 119.914 -0.047 0.000 3.007 157 V HA 0.508 4.628 4.120 0.000 0.000 0.311 157 V C -0.592 175.481 176.094 -0.036 0.000 1.120 157 V CA -1.103 61.159 62.300 -0.064 0.000 0.980 157 V CB 2.911 34.641 31.823 -0.156 0.000 1.033 157 V HN 0.485 nan 8.190 nan 0.000 0.429 158 E N 3.202 123.402 120.200 0.000 0.000 2.235 158 E HA 0.551 4.901 4.350 0.000 0.000 0.252 158 E C -1.329 175.291 176.600 0.033 0.000 0.886 158 E CA -0.626 55.825 56.400 0.085 0.000 0.767 158 E CB 2.240 32.054 29.700 0.190 0.000 1.205 158 E HN 0.773 nan 8.360 nan 0.000 0.421 159 L N 1.935 123.173 121.223 0.025 0.000 2.325 159 L HA 0.707 5.047 4.340 0.000 0.000 0.278 159 L C -0.603 176.283 176.870 0.028 0.000 1.023 159 L CA -0.171 54.657 54.840 -0.020 0.000 0.811 159 L CB 1.571 43.590 42.059 -0.068 0.000 1.249 159 L HN 0.491 nan 8.230 nan 0.000 0.431 160 S N 1.835 117.540 115.700 0.008 0.000 2.618 160 S HA 0.724 5.194 4.470 0.000 0.000 0.277 160 S C -1.672 172.912 174.600 -0.026 0.000 1.138 160 S CA -0.752 57.480 58.200 0.054 0.000 0.844 160 S CB 0.652 63.936 63.200 0.140 0.000 1.127 160 S HN 0.635 nan 8.310 nan 0.000 0.474 161 W N 0.535 121.828 121.300 -0.013 0.000 2.475 161 W HA 0.655 5.315 4.660 0.000 0.000 0.317 161 W C -1.569 174.927 176.519 -0.037 0.000 1.046 161 W CA -0.137 57.237 57.345 0.048 0.000 1.215 161 W CB 1.292 30.740 29.460 -0.020 0.000 1.335 161 W HN 0.643 nan 8.180 nan 0.000 0.471 162 W N 4.630 126.010 121.300 0.134 0.000 2.424 162 W HA 0.524 5.184 4.660 -0.000 0.000 0.318 162 W C -0.648 175.911 176.519 0.067 0.000 1.016 162 W CA -1.326 56.058 57.345 0.065 0.000 1.268 162 W CB 0.986 30.435 29.460 -0.018 0.000 1.297 162 W HN 0.136 nan 8.180 nan 0.000 0.428 163 V N 1.448 121.529 119.914 0.280 0.000 2.398 163 V HA 0.482 4.602 4.120 0.000 0.000 0.286 163 V C 0.471 176.644 176.094 0.132 0.000 1.026 163 V CA -1.048 61.364 62.300 0.187 0.000 0.868 163 V CB 1.443 33.479 31.823 0.354 0.000 0.982 163 V HN 0.754 nan 8.190 nan 0.000 0.443 164 N N 3.585 122.312 118.700 0.045 0.000 2.721 164 N HA -0.215 4.526 4.740 0.000 0.000 0.249 164 N C 1.086 176.685 175.510 0.147 0.000 1.072 164 N CA 1.510 54.617 53.050 0.095 0.000 0.710 164 N CB -1.259 37.288 38.487 0.100 0.000 0.993 164 N HN 2.138 nan 8.380 nan 0.000 0.547 165 G N -1.370 107.552 108.800 0.203 0.000 2.137 165 G HA2 -0.313 3.647 3.960 0.000 0.000 0.237 165 G HA3 -0.313 3.647 3.960 0.000 0.000 0.237 165 G C -0.050 175.039 174.900 0.316 0.000 1.002 165 G CA 0.922 46.174 45.100 0.254 0.000 0.702 165 G HN 0.677 nan 8.290 nan 0.000 0.515 166 K N -0.215 120.357 120.400 0.286 0.000 2.509 166 K HA 0.686 5.006 4.320 0.000 0.000 0.266 166 K C -0.658 175.862 176.600 -0.132 0.000 0.987 166 K CA -0.860 55.490 56.287 0.105 0.000 0.868 166 K CB 1.449 33.978 32.500 0.049 0.000 1.421 166 K HN 0.146 nan 8.250 nan 0.000 0.444 167 E N 1.382 121.263 120.200 -0.531 0.000 2.204 167 E HA 0.483 4.833 4.350 0.000 0.000 0.276 167 E C -1.044 175.280 176.600 -0.461 0.000 0.974 167 E CA -1.019 54.869 56.400 -0.854 0.000 0.815 167 E CB 1.386 30.303 29.700 -1.304 0.000 1.119 167 E HN 0.419 nan 8.360 nan 0.000 0.393 168 V N 1.717 121.395 119.914 -0.393 0.000 2.628 168 V HA 0.457 4.577 4.120 0.000 0.000 0.306 168 V C -0.531 175.323 176.094 -0.399 0.000 1.045 168 V CA -0.389 61.762 62.300 -0.248 0.000 0.905 168 V CB 1.537 33.321 31.823 -0.064 0.000 0.997 168 V HN 0.842 nan 8.190 nan 0.000 0.436 169 H N 0.618 119.657 119.070 -0.053 0.000 3.255 169 H HA 0.240 4.796 4.556 0.000 0.000 0.256 169 H C 1.994 177.293 175.328 -0.049 0.000 1.049 169 H CA 0.761 56.787 56.048 -0.038 0.000 1.202 169 H CB 0.733 30.472 29.762 -0.039 0.000 1.497 169 H HN 0.700 nan 8.280 nan 0.000 0.503 170 S N 0.437 116.163 115.700 0.043 0.000 2.414 170 S HA -0.191 4.279 4.470 0.000 0.000 0.225 170 S C 2.194 176.767 174.600 -0.045 0.000 1.041 170 S CA 1.665 59.859 58.200 -0.009 0.000 1.114 170 S CB -0.810 62.367 63.200 -0.039 0.000 1.064 170 S HN 0.635 nan 8.310 nan 0.000 0.420 171 G N 1.061 109.805 108.800 -0.094 0.000 3.371 171 G HA2 0.408 4.368 3.960 0.000 0.000 0.248 171 G HA3 0.408 4.368 3.960 0.000 0.000 0.248 171 G C 0.059 174.838 174.900 -0.202 0.000 1.161 171 G CA -0.245 44.772 45.100 -0.139 0.000 0.796 171 G HN 0.302 nan 8.290 nan 0.000 0.539 172 V N 0.536 120.355 119.914 -0.158 0.000 2.686 172 V HA 0.583 4.703 4.120 0.000 0.000 0.295 172 V C 0.305 176.370 176.094 -0.050 0.000 1.057 172 V CA -0.113 62.088 62.300 -0.164 0.000 1.012 172 V CB 1.651 33.461 31.823 -0.022 0.000 1.006 172 V HN 0.114 nan 8.190 nan 0.000 0.477 173 S N 1.285 116.976 115.700 -0.016 0.000 2.689 173 S HA 0.177 4.647 4.470 0.000 0.000 0.151 173 S C -0.145 174.501 174.600 0.077 0.000 1.155 173 S CA -0.499 57.717 58.200 0.026 0.000 1.144 173 S CB 0.990 64.182 63.200 -0.013 0.000 1.526 173 S HN 1.065 nan 8.310 nan 0.000 0.419 174 T N 0.274 114.907 114.554 0.132 0.000 2.882 174 T HA 0.411 4.761 4.350 0.000 0.000 0.287 174 T C -0.122 174.642 174.700 0.107 0.000 1.014 174 T CA -0.470 61.721 62.100 0.151 0.000 1.049 174 T CB 0.342 69.316 68.868 0.176 0.000 1.001 174 T HN 0.228 nan 8.240 nan 0.000 0.525 175 D N 4.391 124.853 120.400 0.104 0.000 2.506 175 D HA 0.117 4.757 4.640 0.000 0.000 0.234 175 D C -0.786 175.567 176.300 0.089 0.000 1.143 175 D CA -1.357 52.696 54.000 0.088 0.000 0.871 175 D CB 0.561 41.419 40.800 0.096 0.000 1.190 175 D HN 0.480 nan 8.370 nan 0.000 0.459 176 P HA -0.192 nan 4.420 nan 0.000 0.208 176 P C 0.179 177.528 177.300 0.080 0.000 1.189 176 P CA 1.225 64.366 63.100 0.069 0.000 0.931 176 P CB 0.418 32.150 31.700 0.052 0.000 0.783 177 Q N -0.165 119.681 119.800 0.077 0.000 2.340 177 Q HA 0.452 4.792 4.340 0.000 0.000 0.268 177 Q C -2.580 173.475 176.000 0.092 0.000 1.031 177 Q CA -2.347 53.503 55.803 0.078 0.000 0.804 177 Q CB 1.923 30.697 28.738 0.060 0.000 1.286 177 Q HN -0.048 nan 8.270 nan 0.000 0.448 178 P HA 0.041 nan 4.420 nan 0.000 0.271 178 P C -1.120 176.278 177.300 0.162 0.000 1.238 178 P CA -0.399 62.798 63.100 0.161 0.000 0.794 178 P CB 0.439 32.272 31.700 0.223 0.000 0.959 179 L N -0.184 121.163 121.223 0.206 0.000 2.365 179 L HA 0.716 5.056 4.340 0.000 0.000 0.267 179 L C -0.112 176.917 176.870 0.264 0.000 1.033 179 L CA -0.590 54.365 54.840 0.191 0.000 0.802 179 L CB 0.719 42.852 42.059 0.124 0.000 1.267 179 L HN 0.285 nan 8.230 nan 0.000 0.457 180 K N 1.569 122.048 120.400 0.132 0.000 2.293 180 K HA 0.389 4.709 4.320 0.000 0.000 0.267 180 K C 0.487 177.036 176.600 -0.084 0.000 1.010 180 K CA -0.117 56.116 56.287 -0.090 0.000 0.875 180 K CB 0.423 32.849 32.500 -0.124 0.000 1.106 180 K HN 0.847 nan 8.250 nan 0.000 0.450 181 E N 0.921 121.047 120.200 -0.123 0.000 2.097 181 E HA -0.201 4.149 4.350 0.000 0.000 0.196 181 E C 0.024 176.583 176.600 -0.069 0.000 1.000 181 E CA 1.361 57.721 56.400 -0.066 0.000 0.804 181 E CB 0.246 29.910 29.700 -0.061 0.000 0.740 181 E HN 0.764 nan 8.360 nan 0.000 0.454 182 Q N 0.675 120.408 119.800 -0.111 0.000 2.571 182 Q HA 0.160 4.500 4.340 0.000 0.000 0.243 182 Q C -2.249 173.698 176.000 -0.089 0.000 1.055 182 Q CA -1.754 53.996 55.803 -0.088 0.000 0.815 182 Q CB 1.325 30.002 28.738 -0.100 0.000 1.151 182 Q HN 0.016 nan 8.270 nan 0.000 0.519 183 P HA -0.122 nan 4.420 nan 0.000 0.278 183 P C 0.234 177.514 177.300 -0.035 0.000 1.366 183 P CA 0.717 63.795 63.100 -0.038 0.000 0.750 183 P CB 0.144 31.836 31.700 -0.014 0.000 1.271 184 A N -1.327 121.463 122.820 -0.049 0.000 2.026 184 A HA 0.182 4.502 4.320 0.000 0.000 0.198 184 A C 0.711 178.263 177.584 -0.053 0.000 1.390 184 A CA 0.118 52.130 52.037 -0.042 0.000 0.915 184 A CB -0.500 18.477 19.000 -0.039 0.000 0.974 184 A HN 0.184 nan 8.150 nan 0.000 0.477 185 L N 0.989 122.164 121.223 -0.081 0.000 2.439 185 L HA 0.204 4.544 4.340 0.000 0.000 0.269 185 L C 1.340 178.157 176.870 -0.089 0.000 1.179 185 L CA 0.259 55.040 54.840 -0.099 0.000 0.828 185 L CB 0.322 42.293 42.059 -0.147 0.000 1.106 185 L HN 0.432 nan 8.230 nan 0.000 0.467 186 N N 2.068 120.720 118.700 -0.080 0.000 2.135 186 N HA -0.113 4.627 4.740 0.000 0.000 0.186 186 N C 0.602 176.076 175.510 -0.060 0.000 1.027 186 N CA 1.796 54.817 53.050 -0.048 0.000 0.849 186 N CB -0.113 38.348 38.487 -0.044 0.000 1.002 186 N HN 0.723 nan 8.380 nan 0.000 0.425 187 D N -0.537 119.760 120.400 -0.172 0.000 2.895 187 D HA 0.245 4.885 4.640 0.000 0.000 0.258 187 D C -0.103 175.911 176.300 -0.476 0.000 1.311 187 D CA -0.148 53.626 54.000 -0.376 0.000 0.843 187 D CB -0.650 39.864 40.800 -0.477 0.000 1.055 187 D HN 0.349 nan 8.370 nan 0.000 0.486 188 S N -0.105 115.420 115.700 -0.291 0.000 2.525 188 S HA 0.470 4.940 4.470 0.000 0.000 0.285 188 S C 1.068 175.356 174.600 -0.519 0.000 1.283 188 S CA 0.343 58.324 58.200 -0.365 0.000 1.072 188 S CB 0.141 63.162 63.200 -0.298 0.000 0.867 188 S HN 0.908 nan 8.310 nan 0.000 0.492 189 R N 3.379 123.567 120.500 -0.520 0.000 2.726 189 R HA 0.522 4.862 4.340 0.000 0.000 0.272 189 R C -0.663 175.233 176.300 -0.674 0.000 1.097 189 R CA 0.316 56.121 56.100 -0.491 0.000 1.198 189 R CB -0.265 29.804 30.300 -0.385 0.000 1.114 189 R HN 0.814 nan 8.270 nan 0.000 0.550 190 Y N -1.167 118.869 120.300 -0.440 0.000 2.675 190 Y HA 0.765 5.315 4.550 0.000 0.000 0.328 190 Y C 0.576 176.255 175.900 -0.367 0.000 1.092 190 Y CA -0.395 57.391 58.100 -0.524 0.000 1.190 190 Y CB 2.176 40.144 38.460 -0.821 0.000 1.350 190 Y HN 0.933 nan 8.280 nan 0.000 0.525 191 A N 0.948 123.874 122.820 0.177 0.000 2.547 191 A HA 0.714 5.034 4.320 0.000 0.000 0.297 191 A C -2.383 175.487 177.584 0.478 0.000 1.056 191 A CA -0.495 51.807 52.037 0.441 0.000 0.688 191 A CB 1.548 20.683 19.000 0.226 0.000 1.282 191 A HN 0.592 nan 8.150 nan 0.000 0.400 192 L N 1.130 122.633 121.223 0.468 0.000 2.388 192 L HA 0.890 5.230 4.340 0.000 0.000 0.264 192 L C -0.119 176.854 176.870 0.171 0.000 0.998 192 L CA 0.044 55.057 54.840 0.288 0.000 0.817 192 L CB 2.205 44.419 42.059 0.259 0.000 1.338 192 L HN 0.869 nan 8.230 nan 0.000 0.414 193 S N 1.971 117.756 115.700 0.141 0.000 2.638 193 S HA 0.935 5.405 4.470 0.000 0.000 0.302 193 S C -1.144 173.542 174.600 0.143 0.000 1.096 193 S CA -0.185 58.089 58.200 0.123 0.000 0.953 193 S CB 1.455 64.710 63.200 0.092 0.000 1.107 193 S HN 0.920 nan 8.310 nan 0.000 0.503 194 S N 0.711 116.525 115.700 0.190 0.000 2.552 194 S HA 0.704 5.174 4.470 0.000 0.000 0.272 194 S C -1.945 172.852 174.600 0.328 0.000 1.150 194 S CA -0.704 57.667 58.200 0.286 0.000 0.849 194 S CB 1.177 64.629 63.200 0.421 0.000 1.113 194 S HN 0.723 nan 8.310 nan 0.000 0.458 195 R N 1.086 121.688 120.500 0.171 0.000 2.750 195 R HA 0.798 5.138 4.340 0.000 0.000 0.281 195 R C -1.680 174.331 176.300 -0.481 0.000 0.972 195 R CA -0.662 55.387 56.100 -0.084 0.000 0.912 195 R CB 1.652 31.892 30.300 -0.099 0.000 1.187 195 R HN 0.462 nan 8.270 nan 0.000 0.464 196 L N 1.457 122.207 121.223 -0.789 0.000 2.457 196 L HA 0.537 4.877 4.340 0.000 0.000 0.266 196 L C -1.078 175.426 176.870 -0.610 0.000 0.979 196 L CA -0.297 53.945 54.840 -0.996 0.000 0.857 196 L CB 1.416 42.358 42.059 -1.862 0.000 1.213 196 L HN 0.549 nan 8.230 nan 0.000 0.418 197 R N 3.297 123.563 120.500 -0.389 0.000 2.428 197 R HA 0.914 5.254 4.340 0.000 0.000 0.294 197 R C -1.441 174.752 176.300 -0.179 0.000 1.000 197 R CA -0.437 55.507 56.100 -0.261 0.000 0.960 197 R CB 1.443 31.637 30.300 -0.177 0.000 1.076 197 R HN 0.554 nan 8.270 nan 0.000 0.475 198 V N 1.661 121.507 119.914 -0.113 0.000 3.178 198 V HA 0.261 4.381 4.120 0.000 0.000 0.302 198 V C -0.844 175.305 176.094 0.092 0.000 1.262 198 V CA -1.048 61.276 62.300 0.040 0.000 1.030 198 V CB 2.433 34.383 31.823 0.211 0.000 1.074 198 V HN 0.985 nan 8.190 nan 0.000 0.438 199 S N 1.529 117.326 115.700 0.161 0.000 2.528 199 S HA 0.481 4.951 4.470 0.000 0.000 0.277 199 S C 1.290 176.043 174.600 0.254 0.000 1.297 199 S CA 0.148 58.444 58.200 0.160 0.000 1.052 199 S CB 1.398 64.678 63.200 0.134 0.000 0.917 199 S HN 1.514 nan 8.310 nan 0.000 0.492 200 A N 3.562 126.507 122.820 0.208 0.000 1.971 200 A HA -0.204 4.116 4.320 0.000 0.000 0.222 200 A C 2.451 180.196 177.584 0.269 0.000 1.182 200 A CA 2.503 54.700 52.037 0.267 0.000 0.649 200 A CB -2.084 17.031 19.000 0.192 0.000 0.818 200 A HN 1.214 nan 8.150 nan 0.000 0.458 201 T N -3.637 111.047 114.554 0.217 0.000 2.803 201 T HA -0.181 4.169 4.350 0.000 0.000 0.269 201 T C 1.633 176.491 174.700 0.264 0.000 1.052 201 T CA 1.592 63.809 62.100 0.194 0.000 1.136 201 T CB -0.423 68.539 68.868 0.157 0.000 0.864 201 T HN 0.393 nan 8.240 nan 0.000 0.467 202 F N 0.465 120.522 119.950 0.178 0.000 2.219 202 F HA 0.236 4.763 4.527 0.000 0.000 0.294 202 F C 2.231 178.228 175.800 0.328 0.000 1.086 202 F CA -0.147 57.981 58.000 0.214 0.000 1.330 202 F CB -0.491 38.646 39.000 0.227 0.000 1.047 202 F HN 0.296 nan 8.300 nan 0.000 0.495 203 W N 1.506 122.906 121.300 0.165 0.000 2.388 203 W HA -0.160 4.500 4.660 0.000 0.000 0.294 203 W C 1.326 177.896 176.519 0.085 0.000 1.212 203 W CA 1.309 58.736 57.345 0.137 0.000 1.271 203 W CB -0.386 29.154 29.460 0.132 0.000 1.126 203 W HN 0.132 nan 8.180 nan 0.000 0.535 204 Q N 0.449 120.226 119.800 -0.038 0.000 2.515 204 Q HA -0.084 4.256 4.340 0.000 0.000 0.212 204 Q C 0.454 176.354 176.000 -0.166 0.000 0.970 204 Q CA 0.213 55.911 55.803 -0.175 0.000 0.941 204 Q CB -0.353 28.396 28.738 0.018 0.000 0.998 204 Q HN 0.028 nan 8.270 nan 0.000 0.518 205 N N 1.385 119.990 118.700 -0.158 0.000 2.439 205 N HA 0.061 4.801 4.740 0.000 0.000 0.243 205 N C -2.113 173.292 175.510 -0.175 0.000 1.088 205 N CA -1.847 51.126 53.050 -0.128 0.000 0.940 205 N CB 1.244 39.679 38.487 -0.088 0.000 1.180 205 N HN -0.120 nan 8.380 nan 0.000 0.505 206 P HA -0.195 nan 4.420 nan 0.000 0.218 206 P C 0.572 177.845 177.300 -0.044 0.000 1.150 206 P CA 1.476 64.505 63.100 -0.118 0.000 0.841 206 P CB 0.300 31.931 31.700 -0.114 0.000 0.784 207 R N -1.008 119.474 120.500 -0.032 0.000 2.310 207 R HA 0.073 4.413 4.340 0.000 0.000 0.202 207 R C 0.000 176.360 176.300 0.100 0.000 0.933 207 R CA -0.019 56.109 56.100 0.046 0.000 1.054 207 R CB -1.643 28.667 30.300 0.016 0.000 0.985 207 R HN 0.300 nan 8.270 nan 0.000 0.489 208 N N 0.465 119.123 118.700 -0.070 0.000 2.421 208 N HA 0.055 4.795 4.740 0.000 0.000 0.285 208 N C -1.202 174.033 175.510 -0.457 0.000 1.027 208 N CA -0.762 52.132 53.050 -0.260 0.000 0.918 208 N CB 0.744 38.905 38.487 -0.543 0.000 1.152 208 N HN 0.255 nan 8.380 nan 0.000 0.485 209 H N 2.046 120.733 119.070 -0.638 0.000 2.458 209 H HA 0.376 4.932 4.556 0.000 0.000 0.330 209 H C -1.246 173.648 175.328 -0.724 0.000 1.111 209 H CA -0.796 54.659 56.048 -0.989 0.000 1.245 209 H CB 0.591 29.633 29.762 -1.200 0.000 1.456 209 H HN 0.422 nan 8.280 nan 0.000 0.488 210 F N 3.853 123.460 119.950 -0.571 0.000 2.436 210 F HA 0.423 4.950 4.527 0.000 0.000 0.340 210 F C 0.481 175.978 175.800 -0.505 0.000 1.113 210 F CA -0.732 57.095 58.000 -0.288 0.000 1.022 210 F CB 1.378 40.447 39.000 0.115 0.000 1.128 210 F HN 0.414 nan 8.300 nan 0.000 0.466 211 R N 2.319 122.738 120.500 -0.134 0.000 2.532 211 R HA 0.597 4.937 4.340 0.000 0.000 0.297 211 R C -1.687 174.534 176.300 -0.131 0.000 0.984 211 R CA -0.536 55.451 56.100 -0.188 0.000 0.884 211 R CB 1.559 31.709 30.300 -0.250 0.000 1.182 211 R HN 0.867 nan 8.270 nan 0.000 0.442 212 c N 4.778 123.163 118.600 -0.358 0.000 2.246 212 c HA 0.383 4.953 4.570 0.000 0.000 0.329 212 c C -0.175 173.696 174.090 -0.365 0.000 1.221 212 c CA -0.256 55.672 56.329 -0.669 0.000 1.697 212 c CB 0.524 42.496 42.510 -0.897 0.000 2.312 212 c HN 0.885 nan 8.230 nan 0.000 0.509 213 Q N 4.239 123.897 119.800 -0.236 0.000 2.282 213 Q HA 0.701 5.041 4.340 0.000 0.000 0.260 213 Q C -1.478 174.438 176.000 -0.139 0.000 0.964 213 Q CA -0.463 55.237 55.803 -0.173 0.000 0.880 213 Q CB 1.650 30.292 28.738 -0.160 0.000 1.286 213 Q HN 0.698 nan 8.270 nan 0.000 0.445 214 V N 4.068 123.889 119.914 -0.155 0.000 2.447 214 V HA 0.182 4.302 4.120 0.000 0.000 0.292 214 V C -0.714 175.300 176.094 -0.134 0.000 1.021 214 V CA -0.756 61.454 62.300 -0.150 0.000 0.850 214 V CB 1.530 33.230 31.823 -0.204 0.000 1.005 214 V HN 0.780 nan 8.190 nan 0.000 0.426 215 Q N 3.833 123.562 119.800 -0.118 0.000 2.286 215 Q HA 0.506 4.846 4.340 0.000 0.000 0.257 215 Q C -1.310 174.546 176.000 -0.239 0.000 0.941 215 Q CA 0.081 55.764 55.803 -0.201 0.000 0.912 215 Q CB 1.203 29.823 28.738 -0.196 0.000 1.192 215 Q HN 0.576 nan 8.270 nan 0.000 0.410 216 F N 3.972 123.652 119.950 -0.450 0.000 2.522 216 F HA 0.539 5.066 4.527 0.000 0.000 0.324 216 F C -1.714 173.779 175.800 -0.512 0.000 1.077 216 F CA -1.013 56.778 58.000 -0.348 0.000 0.944 216 F CB 1.209 40.103 39.000 -0.176 0.000 1.175 216 F HN 0.566 nan 8.300 nan 0.000 0.468 217 Y N 4.095 123.689 120.300 -1.176 0.000 2.376 217 Y HA 0.591 5.141 4.550 0.000 0.000 0.326 217 Y C 0.454 175.744 175.900 -1.017 0.000 0.970 217 Y CA -0.366 57.272 58.100 -0.770 0.000 1.248 217 Y CB 1.441 39.664 38.460 -0.394 0.000 1.117 217 Y HN 0.767 nan 8.280 nan 0.000 0.476 218 G N 2.155 110.656 108.800 -0.498 0.000 3.392 218 G HA2 0.501 4.461 3.960 0.000 0.000 0.185 218 G HA3 0.501 4.461 3.960 0.000 0.000 0.185 218 G C -0.657 174.268 174.900 0.041 0.000 1.206 218 G CA -0.843 44.174 45.100 -0.138 0.000 0.776 218 G HN 0.351 nan 8.290 nan 0.000 0.697 219 L N 1.066 122.337 121.223 0.080 0.000 2.421 219 L HA 0.466 4.806 4.340 0.000 0.000 0.263 219 L C 0.949 177.840 176.870 0.036 0.000 1.122 219 L CA -0.452 54.430 54.840 0.070 0.000 0.804 219 L CB 1.502 43.603 42.059 0.070 0.000 1.150 219 L HN 0.450 nan 8.230 nan 0.000 0.457 220 S N 0.097 115.826 115.700 0.049 0.000 2.593 220 S HA 0.031 4.501 4.470 0.000 0.000 0.269 220 S C 0.943 175.553 174.600 0.017 0.000 1.334 220 S CA -0.371 57.851 58.200 0.036 0.000 1.015 220 S CB 0.719 63.947 63.200 0.046 0.000 0.912 220 S HN 0.675 nan 8.310 nan 0.000 0.541 221 E N 1.197 121.403 120.200 0.009 0.000 2.515 221 E HA -0.029 4.321 4.350 0.000 0.000 0.201 221 E C 0.049 176.657 176.600 0.012 0.000 1.071 221 E CA 0.321 56.720 56.400 -0.002 0.000 0.880 221 E CB -0.052 29.646 29.700 -0.003 0.000 0.828 221 E HN 0.482 nan 8.360 nan 0.000 0.540 222 N N 1.327 120.044 118.700 0.027 0.000 2.401 222 N HA 0.068 4.808 4.740 0.000 0.000 0.264 222 N C -0.806 174.737 175.510 0.055 0.000 1.238 222 N CA 0.076 53.149 53.050 0.037 0.000 0.889 222 N CB 0.747 39.253 38.487 0.033 0.000 1.196 222 N HN 0.001 nan 8.380 nan 0.000 0.511 223 D N 1.447 121.888 120.400 0.068 0.000 2.303 223 D HA 0.166 4.806 4.640 0.000 0.000 0.236 223 D C 0.245 176.639 176.300 0.156 0.000 1.068 223 D CA 0.009 54.075 54.000 0.109 0.000 0.830 223 D CB 1.595 42.470 40.800 0.124 0.000 1.109 223 D HN 0.317 nan 8.370 nan 0.000 0.496 224 E N 3.156 123.448 120.200 0.153 0.000 2.481 224 E HA 0.139 4.489 4.350 0.000 0.000 0.263 224 E C -0.473 176.308 176.600 0.303 0.000 0.992 224 E CA 0.096 56.598 56.400 0.170 0.000 0.938 224 E CB 0.955 30.720 29.700 0.109 0.000 0.933 224 E HN 0.498 nan 8.360 nan 0.000 0.453 225 W N -0.793 120.521 121.300 0.023 0.000 3.189 225 W HA 0.480 5.140 4.660 -0.000 0.000 0.314 225 W C -1.788 174.740 176.519 0.015 0.000 1.204 225 W CA 0.125 57.484 57.345 0.024 0.000 1.171 225 W CB 0.779 30.257 29.460 0.030 0.000 1.394 225 W HN 1.308 nan 8.180 nan 0.000 0.568 226 A N 3.949 126.689 122.820 -0.134 0.000 1.712 226 A HA 0.348 4.668 4.320 0.000 0.000 0.257 226 A C -1.531 175.966 177.584 -0.145 0.000 1.384 226 A CA -0.255 51.787 52.037 0.009 0.000 1.166 226 A CB -0.072 18.948 19.000 0.032 0.000 1.052 226 A HN 0.507 nan 8.150 nan 0.000 0.575 227 Q N 1.297 121.041 119.800 -0.094 0.000 2.444 227 Q HA 0.461 4.802 4.340 0.000 0.000 0.239 227 Q C -0.159 175.885 176.000 0.074 0.000 0.853 227 Q CA 0.416 56.171 55.803 -0.080 0.000 0.856 227 Q CB 1.336 29.945 28.738 -0.216 0.000 1.413 227 Q HN 1.537 nan 8.270 nan 0.000 0.437 228 D N 3.997 124.431 120.400 0.057 0.000 8.055 228 D HA -0.130 4.510 4.640 0.000 0.000 0.185 228 D C 0.046 176.407 176.300 0.103 0.000 1.453 228 D CA 1.961 56.002 54.000 0.069 0.000 0.911 228 D CB -0.336 40.481 40.800 0.029 0.000 1.701 228 D HN 0.582 nan 8.370 nan 0.000 0.977 229 R N -0.306 120.300 120.500 0.178 0.000 4.498 229 R HA 0.513 4.854 4.340 0.000 0.000 0.244 229 R C -0.737 175.681 176.300 0.196 0.000 0.975 229 R CA -0.051 56.160 56.100 0.184 0.000 1.233 229 R CB 0.032 30.480 30.300 0.247 0.000 1.221 229 R HN 1.091 nan 8.270 nan 0.000 0.619 230 A N 3.062 125.864 122.820 -0.029 0.000 2.310 230 A HA 0.411 4.731 4.320 0.000 0.000 0.260 230 A C -0.469 176.752 177.584 -0.604 0.000 1.112 230 A CA -0.410 51.498 52.037 -0.214 0.000 0.804 230 A CB 0.303 19.206 19.000 -0.162 0.000 1.081 230 A HN 0.688 nan 8.150 nan 0.000 0.499 231 K N 0.462 120.444 120.400 -0.697 0.000 2.322 231 K HA 0.316 4.636 4.320 0.000 0.000 0.283 231 K C -2.508 173.804 176.600 -0.481 0.000 1.042 231 K CA -1.313 54.421 56.287 -0.921 0.000 0.958 231 K CB 0.291 32.458 32.500 -0.555 0.000 0.984 231 K HN 0.233 nan 8.250 nan 0.000 0.473 232 P HA -0.065 nan 4.420 nan 0.000 0.274 232 P C -0.459 176.926 177.300 0.143 0.000 1.370 232 P CA 0.150 63.246 63.100 -0.007 0.000 0.760 232 P CB -0.026 31.779 31.700 0.175 0.000 1.308 233 V N 0.186 120.083 119.914 -0.029 0.000 3.103 233 V HA -0.146 3.974 4.120 0.000 0.000 0.292 233 V C 1.282 177.403 176.094 0.045 0.000 1.269 233 V CA 0.795 63.091 62.300 -0.007 0.000 1.370 233 V CB -0.760 31.033 31.823 -0.050 0.000 0.945 233 V HN 0.313 nan 8.190 nan 0.000 0.521 234 T N 3.171 117.711 114.554 -0.024 0.000 2.695 234 T HA 0.139 4.489 4.350 0.000 0.000 0.264 234 T C -0.160 174.492 174.700 -0.080 0.000 0.993 234 T CA -0.062 61.966 62.100 -0.121 0.000 1.248 234 T CB -0.487 68.283 68.868 -0.162 0.000 0.946 234 T HN 0.731 nan 8.240 nan 0.000 0.526 235 Q N 2.656 122.456 119.800 -0.000 0.000 2.286 235 Q HA 0.678 5.018 4.340 0.000 0.000 0.250 235 Q C -0.076 175.873 176.000 -0.084 0.000 1.021 235 Q CA -1.135 54.649 55.803 -0.032 0.000 0.930 235 Q CB 1.761 30.497 28.738 -0.003 0.000 1.266 235 Q HN 0.672 nan 8.270 nan 0.000 0.491 236 I N 1.547 122.057 120.570 -0.101 0.000 2.782 236 I HA 0.186 4.356 4.170 0.000 0.000 0.279 236 I C -1.021 175.018 176.117 -0.130 0.000 1.247 236 I CA -0.477 60.745 61.300 -0.130 0.000 1.062 236 I CB 1.388 39.298 38.000 -0.150 0.000 1.421 236 I HN 0.268 nan 8.210 nan 0.000 0.558 237 V N 3.549 123.389 119.914 -0.123 0.000 2.479 237 V HA 0.186 4.306 4.120 0.000 0.000 0.281 237 V C 0.641 176.647 176.094 -0.146 0.000 1.031 237 V CA 0.442 62.665 62.300 -0.129 0.000 1.038 237 V CB 0.863 32.605 31.823 -0.136 0.000 0.981 237 V HN 0.597 nan 8.190 nan 0.000 0.478 238 S N 2.873 118.489 115.700 -0.139 0.000 2.726 238 S HA 0.951 5.421 4.470 0.000 0.000 0.308 238 S C -0.183 174.340 174.600 -0.128 0.000 1.115 238 S CA -0.334 57.773 58.200 -0.154 0.000 0.965 238 S CB 2.040 65.141 63.200 -0.166 0.000 1.145 238 S HN 1.091 nan 8.310 nan 0.000 0.532 239 A N 1.243 123.979 122.820 -0.140 0.000 2.520 239 A HA 0.741 5.061 4.320 0.000 0.000 0.298 239 A C -1.045 176.483 177.584 -0.093 0.000 1.051 239 A CA -0.773 51.199 52.037 -0.109 0.000 0.690 239 A CB 1.340 20.260 19.000 -0.133 0.000 1.281 239 A HN 0.836 nan 8.150 nan 0.000 0.402 240 E N 0.737 120.923 120.200 -0.022 0.000 2.392 240 E HA 0.863 5.213 4.350 0.000 0.000 0.269 240 E C -0.725 175.911 176.600 0.061 0.000 0.924 240 E CA -0.879 55.529 56.400 0.013 0.000 0.784 240 E CB 2.286 32.098 29.700 0.186 0.000 1.292 240 E HN 1.555 nan 8.360 nan 0.000 0.447 241 A N 1.035 123.886 122.820 0.052 0.000 2.604 241 A HA 0.624 4.944 4.320 0.000 0.000 0.295 241 A C -2.171 175.494 177.584 0.134 0.000 1.067 241 A CA -0.894 51.266 52.037 0.205 0.000 0.683 241 A CB 0.796 20.018 19.000 0.369 0.000 1.281 241 A HN 0.622 nan 8.150 nan 0.000 0.407 242 W N 0.363 121.828 121.300 0.275 0.000 2.820 242 W HA 0.619 5.279 4.660 0.000 0.000 0.350 242 W C 0.760 177.123 176.519 -0.260 0.000 1.116 242 W CA -0.105 57.273 57.345 0.054 0.000 1.146 242 W CB 1.636 31.083 29.460 -0.021 0.000 1.433 242 W HN 1.069 nan 8.180 nan 0.000 0.561 243 G N 0.642 109.235 108.800 -0.345 0.000 2.599 243 G HA2 0.559 4.519 3.960 0.000 0.000 0.264 243 G HA3 0.559 4.519 3.960 0.000 0.000 0.264 243 G C -0.712 173.839 174.900 -0.582 0.000 1.200 243 G CA -0.806 43.614 45.100 -1.133 0.000 0.896 243 G HN 0.448 nan 8.290 nan 0.000 0.536 244 R N 0.892 121.030 120.500 -0.604 0.000 2.487 244 R HA 0.340 4.680 4.340 0.000 0.000 0.288 244 R C 0.875 177.090 176.300 -0.141 0.000 1.394 244 R CA -0.379 55.615 56.100 -0.178 0.000 1.155 244 R CB 1.404 31.736 30.300 0.053 0.000 1.156 244 R HN 0.554 nan 8.270 nan 0.000 0.553 245 A N 1.814 124.550 122.820 -0.141 0.000 2.194 245 A HA -0.165 4.155 4.320 0.000 0.000 0.220 245 A C 0.670 178.250 177.584 -0.008 0.000 1.162 245 A CA 0.875 52.867 52.037 -0.075 0.000 0.674 245 A CB -0.405 18.555 19.000 -0.066 0.000 0.789 245 A HN 0.672 nan 8.150 nan 0.000 0.470 246 D N 0.000 120.403 120.400 0.005 0.000 6.856 246 D HA 0.000 4.640 4.640 0.000 0.000 0.175 246 D CA 0.000 54.024 54.000 0.039 0.000 0.868 246 D CB 0.000 40.840 40.800 0.068 0.000 0.688 246 D HN 0.000 nan 8.370 nan 0.000 0.683