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 3bma_1_F DATA FIRST_RESID 35 DATA SEQUENCE MHHNLGAEKR SAVATTIDSF KERSQKVRAL SDPNVRFVPF FGSSEWLRFD DATA SEQUENCE GAHPAVLAEK YNRSYRPYLL GQGGAASLNQ YFGMQQMLPQ LENKQVVYVI DATA SEQUENCE SPQWFSKNGY DPAAFQQYFN GDQLTSFLKH QSGDQASQYA ATRLLQQFPN DATA SEQUENCE VAMKDLVQKL ASKEELSTAD NEMIELLARF NERQASFFGQ FSXXGYVNYD DATA SEQUENCE KHVAKYLKIL PDQFSYQAIE DVVKADAEKN TSNNEMGMEN YFYNEQIKKD DATA SEQUENCE LKKLKDSQKS FTYLKSPEYN DLQLVLTQFS KSKVNPIFII PPVNKKWMDY DATA SEQUENCE AGLREDMYQQ TVQKIRYQLE SQGFTNIADF SKDGGEPFFM KDTIHLGWLG DATA SEQUENCE WLAFDKAVDP FLSNPTPAPT YHLNERFFSK DWATYDGDV 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 35 M HA 0.000 nan 4.480 nan 0.000 0.227 35 M C 0.000 176.191 176.300 -0.181 0.000 1.140 35 M CA 0.000 55.173 55.300 -0.212 0.000 0.988 35 M CB 0.000 32.425 32.600 -0.292 0.000 1.302 36 H N 0.292 119.237 119.070 -0.208 0.000 2.505 36 H HA 0.613 5.170 4.556 0.000 0.000 0.338 36 H C -1.202 173.996 175.328 -0.217 0.000 1.057 36 H CA -0.794 55.162 56.048 -0.153 0.000 1.202 36 H CB 0.935 30.659 29.762 -0.064 0.000 1.466 36 H HN 0.460 nan 8.280 nan 0.000 0.499 37 H N 2.653 121.752 119.070 0.049 0.000 2.511 37 H HA 0.173 4.729 4.556 0.000 0.000 0.346 37 H C -0.306 175.053 175.328 0.053 0.000 1.128 37 H CA -0.371 55.682 56.048 0.008 0.000 1.342 37 H CB 1.314 31.084 29.762 0.014 0.000 1.470 37 H HN 0.763 nan 8.280 nan 0.000 0.546 38 N N 3.346 122.126 118.700 0.132 0.000 2.626 38 N HA 0.004 4.744 4.740 0.000 0.000 0.242 38 N C 1.156 176.698 175.510 0.054 0.000 1.005 38 N CA -0.368 52.732 53.050 0.084 0.000 0.905 38 N CB 0.911 39.425 38.487 0.046 0.000 1.128 38 N HN 0.363 nan 8.380 nan 0.000 0.512 39 L N 4.790 126.054 121.223 0.068 0.000 2.043 39 L HA -0.023 4.318 4.340 0.000 0.000 0.212 39 L C 1.900 178.782 176.870 0.020 0.000 1.075 39 L CA 2.342 57.224 54.840 0.071 0.000 0.752 39 L CB -0.705 41.386 42.059 0.054 0.000 0.891 39 L HN 0.616 nan 8.230 nan 0.000 0.432 40 G N -1.305 107.473 108.800 -0.037 0.000 2.394 40 G HA2 -0.139 3.821 3.960 0.000 0.000 0.215 40 G HA3 -0.139 3.821 3.960 0.000 0.000 0.215 40 G C 1.578 176.341 174.900 -0.228 0.000 1.165 40 G CA 0.662 45.683 45.100 -0.132 0.000 0.784 40 G HN 0.671 nan 8.290 nan 0.000 0.535 41 A N 0.895 123.613 122.820 -0.170 0.000 1.969 41 A HA 0.041 4.361 4.320 0.000 0.000 0.218 41 A C 2.132 179.590 177.584 -0.209 0.000 1.169 41 A CA 1.811 53.720 52.037 -0.212 0.000 0.635 41 A CB -0.297 18.622 19.000 -0.135 0.000 0.810 41 A HN 0.454 nan 8.150 nan 0.000 0.445 42 E N -0.102 120.001 120.200 -0.160 0.000 2.106 42 E HA -0.149 4.201 4.350 0.000 0.000 0.192 42 E C 1.954 178.394 176.600 -0.267 0.000 0.984 42 E CA 1.140 57.398 56.400 -0.237 0.000 0.806 42 E CB -0.115 29.423 29.700 -0.270 0.000 0.750 42 E HN 0.551 nan 8.360 nan 0.000 0.458 43 K N 0.641 120.979 120.400 -0.103 0.000 2.097 43 K HA -0.094 4.226 4.320 0.000 0.000 0.206 43 K C 2.136 178.594 176.600 -0.237 0.000 1.049 43 K CA 0.983 57.235 56.287 -0.058 0.000 0.933 43 K CB -0.012 32.396 32.500 -0.153 0.000 0.717 43 K HN 0.030 nan 8.250 nan 0.000 0.442 44 R N -0.062 120.206 120.500 -0.387 0.000 2.148 44 R HA 0.023 4.364 4.340 0.000 0.000 0.223 44 R C 2.327 178.492 176.300 -0.225 0.000 1.088 44 R CA 0.881 56.786 56.100 -0.326 0.000 0.985 44 R CB -0.047 29.981 30.300 -0.453 0.000 0.880 44 R HN -0.003 nan 8.270 nan 0.000 0.451 45 S N 0.900 116.441 115.700 -0.265 0.000 2.387 45 S HA -0.034 4.437 4.470 0.000 0.000 0.226 45 S C 2.054 176.319 174.600 -0.557 0.000 1.026 45 S CA 1.005 59.045 58.200 -0.267 0.000 0.972 45 S CB 0.020 63.123 63.200 -0.161 0.000 0.814 45 S HN 0.456 nan 8.310 nan 0.000 0.477 46 A N 1.035 123.409 122.820 -0.744 0.000 1.972 46 A HA -0.027 4.293 4.320 0.000 0.000 0.219 46 A C 2.039 179.294 177.584 -0.548 0.000 1.169 46 A CA 1.657 53.034 52.037 -1.099 0.000 0.635 46 A CB -0.476 18.244 19.000 -0.467 0.000 0.810 46 A HN 0.611 nan 8.150 nan 0.000 0.446 47 V N -4.531 115.238 119.914 -0.241 0.000 3.427 47 V HA 0.597 4.717 4.120 0.000 0.000 0.305 47 V C 1.809 177.898 176.094 -0.009 0.000 1.412 47 V CA 0.563 62.832 62.300 -0.051 0.000 1.086 47 V CB -0.575 31.268 31.823 0.033 0.000 0.964 47 V HN 0.409 nan 8.190 nan 0.000 0.439 48 A N 0.938 123.719 122.820 -0.064 0.000 1.933 48 A HA -0.053 4.267 4.320 0.000 0.000 0.218 48 A C 1.670 179.291 177.584 0.062 0.000 1.175 48 A CA 1.948 53.985 52.037 0.001 0.000 0.628 48 A CB -1.055 17.927 19.000 -0.031 0.000 0.814 48 A HN 1.290 nan 8.150 nan 0.000 0.444 49 T N 0.813 115.399 114.554 0.053 0.000 3.720 49 T HA -0.162 4.188 4.350 0.000 0.000 0.381 49 T C 0.313 175.070 174.700 0.096 0.000 0.763 49 T CA 0.956 63.109 62.100 0.088 0.000 1.957 49 T CB -2.755 66.180 68.868 0.112 0.000 1.767 49 T HN 1.267 nan 8.240 nan 0.000 0.743 50 T N -2.534 112.082 114.554 0.105 0.000 2.927 50 T HA 0.783 5.133 4.350 0.000 0.000 0.286 50 T C 1.500 176.305 174.700 0.175 0.000 1.040 50 T CA -1.090 61.086 62.100 0.127 0.000 1.010 50 T CB 1.468 70.401 68.868 0.108 0.000 1.177 50 T HN 0.055 nan 8.240 nan 0.000 0.546 51 I N 0.451 121.151 120.570 0.217 0.000 2.226 51 I HA -0.138 4.032 4.170 0.000 0.000 0.245 51 I C 1.914 178.190 176.117 0.265 0.000 1.100 51 I CA 1.377 62.869 61.300 0.319 0.000 1.374 51 I CB -0.292 37.904 38.000 0.327 0.000 1.057 51 I HN 0.649 nan 8.210 nan 0.000 0.413 52 D N 0.297 120.800 120.400 0.172 0.000 2.269 52 D HA -0.105 4.535 4.640 0.000 0.000 0.208 52 D C 2.324 178.693 176.300 0.114 0.000 0.963 52 D CA 1.548 55.617 54.000 0.115 0.000 0.864 52 D CB -0.086 40.761 40.800 0.078 0.000 0.936 52 D HN 0.380 nan 8.370 nan 0.000 0.505 53 S N -0.552 115.239 115.700 0.152 0.000 2.461 53 S HA -0.075 4.395 4.470 0.000 0.000 0.228 53 S C 1.721 176.497 174.600 0.294 0.000 1.005 53 S CA 0.033 58.346 58.200 0.189 0.000 0.942 53 S CB -0.247 63.034 63.200 0.134 0.000 0.776 53 S HN 0.194 nan 8.310 nan 0.000 0.514 54 F N 3.343 123.351 119.950 0.097 0.000 2.298 54 F HA 0.325 4.852 4.527 0.000 0.000 0.282 54 F C 2.135 177.966 175.800 0.052 0.000 1.045 54 F CA 0.981 59.024 58.000 0.071 0.000 1.280 54 F CB -0.253 38.746 39.000 -0.001 0.000 1.114 54 F HN 0.205 nan 8.300 nan 0.000 0.546 55 K N 0.209 120.554 120.400 -0.091 0.000 2.305 55 K HA -0.008 4.312 4.320 0.000 0.000 0.199 55 K C 0.279 176.778 176.600 -0.167 0.000 1.047 55 K CA 0.528 56.677 56.287 -0.229 0.000 0.976 55 K CB -0.136 32.368 32.500 0.007 0.000 0.765 55 K HN 0.077 nan 8.250 nan 0.000 0.474 56 E N 1.215 121.366 120.200 -0.083 0.000 2.266 56 E HA 0.130 4.480 4.350 0.000 0.000 0.277 56 E C 0.493 177.035 176.600 -0.097 0.000 1.018 56 E CA -0.437 55.918 56.400 -0.075 0.000 0.840 56 E CB 1.467 31.148 29.700 -0.032 0.000 1.082 56 E HN 0.205 nan 8.360 nan 0.000 0.395 57 R N 2.256 122.696 120.500 -0.100 0.000 2.066 57 R HA -0.120 4.220 4.340 0.000 0.000 0.232 57 R C 1.931 178.169 176.300 -0.103 0.000 1.131 57 R CA 1.699 57.737 56.100 -0.103 0.000 0.955 57 R CB -0.279 29.969 30.300 -0.087 0.000 0.851 57 R HN 0.546 nan 8.270 nan 0.000 0.432 58 S N 0.245 115.885 115.700 -0.099 0.000 2.365 58 S HA -0.226 4.244 4.470 0.000 0.000 0.225 58 S C 1.910 176.442 174.600 -0.113 0.000 1.039 58 S CA 1.735 59.865 58.200 -0.118 0.000 1.033 58 S CB -0.095 63.017 63.200 -0.147 0.000 0.887 58 S HN 0.501 nan 8.310 nan 0.000 0.447 59 Q N 0.423 120.175 119.800 -0.081 0.000 2.049 59 Q HA -0.084 4.257 4.340 0.000 0.000 0.198 59 Q C 2.352 178.323 176.000 -0.049 0.000 0.971 59 Q CA 1.505 57.287 55.803 -0.035 0.000 0.833 59 Q CB -0.179 28.584 28.738 0.040 0.000 0.896 59 Q HN 0.727 nan 8.270 nan 0.000 0.434 60 K N -0.097 120.209 120.400 -0.157 0.000 2.217 60 K HA -0.022 4.298 4.320 0.000 0.000 0.202 60 K C 1.830 178.202 176.600 -0.380 0.000 1.051 60 K CA 1.144 57.119 56.287 -0.520 0.000 0.952 60 K CB -0.068 32.108 32.500 -0.541 0.000 0.736 60 K HN -0.030 nan 8.250 nan 0.000 0.453 61 V N 1.655 121.445 119.914 -0.207 0.000 2.453 61 V HA -0.121 3.999 4.120 0.000 0.000 0.247 61 V C 2.623 178.666 176.094 -0.086 0.000 1.048 61 V CA 1.653 63.873 62.300 -0.133 0.000 1.049 61 V CB -0.551 31.216 31.823 -0.093 0.000 0.672 61 V HN 0.351 nan 8.190 nan 0.000 0.457 62 R N 0.203 120.651 120.500 -0.085 0.000 2.096 62 R HA -0.133 4.207 4.340 0.000 0.000 0.235 62 R C 2.214 178.517 176.300 0.005 0.000 1.127 62 R CA 1.672 57.768 56.100 -0.008 0.000 0.968 62 R CB -0.386 29.877 30.300 -0.062 0.000 0.861 62 R HN 0.512 nan 8.270 nan 0.000 0.440 63 A N 0.051 122.772 122.820 -0.164 0.000 1.930 63 A HA 0.018 4.338 4.320 0.000 0.000 0.215 63 A C 1.818 179.302 177.584 -0.166 0.000 1.176 63 A CA 0.717 52.537 52.037 -0.362 0.000 0.632 63 A CB -0.141 18.420 19.000 -0.732 0.000 0.819 63 A HN 0.296 nan 8.150 nan 0.000 0.445 64 L N 0.680 121.814 121.223 -0.148 0.000 2.627 64 L HA 0.049 4.389 4.340 0.000 0.000 0.233 64 L C 1.384 178.246 176.870 -0.014 0.000 1.144 64 L CA 0.773 55.586 54.840 -0.045 0.000 0.892 64 L CB 0.091 42.084 42.059 -0.110 0.000 1.039 64 L HN 0.513 nan 8.230 nan 0.000 0.442 65 S N -4.059 111.629 115.700 -0.020 0.000 2.819 65 S HA 0.112 4.582 4.470 0.000 0.000 0.249 65 S C 0.211 174.699 174.600 -0.187 0.000 1.030 65 S CA -0.664 57.530 58.200 -0.010 0.000 1.052 65 S CB 0.068 63.313 63.200 0.077 0.000 1.017 65 S HN 0.144 nan 8.310 nan 0.000 0.576 66 D N 3.391 123.599 120.400 -0.319 0.000 2.371 66 D HA 0.264 4.904 4.640 0.000 0.000 0.256 66 D C -1.611 174.537 176.300 -0.253 0.000 1.193 66 D CA -1.482 52.163 54.000 -0.592 0.000 0.881 66 D CB 1.769 42.411 40.800 -0.263 0.000 1.143 66 D HN 0.097 nan 8.370 nan 0.000 0.473 67 P HA -0.024 nan 4.420 nan 0.000 0.222 67 P C 0.714 177.981 177.300 -0.055 0.000 1.153 67 P CA 0.530 63.579 63.100 -0.085 0.000 0.798 67 P CB 0.483 32.159 31.700 -0.040 0.000 0.796 68 N N -0.321 118.342 118.700 -0.061 0.000 2.173 68 N HA -0.018 4.722 4.740 0.000 0.000 0.184 68 N C 0.696 176.186 175.510 -0.034 0.000 1.025 68 N CA 0.907 53.939 53.050 -0.031 0.000 0.852 68 N CB -0.627 37.853 38.487 -0.013 0.000 0.998 68 N HN 0.136 nan 8.380 nan 0.000 0.427 69 V N -1.697 118.199 119.914 -0.030 0.000 2.769 69 V HA 0.537 4.657 4.120 0.000 0.000 0.312 69 V C -0.073 175.997 176.094 -0.040 0.000 1.061 69 V CA -1.248 61.018 62.300 -0.057 0.000 0.931 69 V CB 2.674 34.448 31.823 -0.082 0.000 1.010 69 V HN 0.009 nan 8.190 nan 0.000 0.433 70 R N 2.527 122.958 120.500 -0.115 0.000 2.229 70 R HA 0.574 4.914 4.340 0.000 0.000 0.332 70 R C -1.824 174.390 176.300 -0.143 0.000 0.989 70 R CA -0.440 55.632 56.100 -0.048 0.000 0.842 70 R CB 0.808 31.099 30.300 -0.015 0.000 1.119 70 R HN 0.741 nan 8.270 nan 0.000 0.456 71 F N 3.211 123.193 119.950 0.053 0.000 2.450 71 F HA 0.401 4.929 4.527 0.000 0.000 0.332 71 F C -0.077 175.792 175.800 0.115 0.000 1.093 71 F CA -0.712 57.346 58.000 0.097 0.000 1.003 71 F CB 2.125 41.193 39.000 0.114 0.000 1.151 71 F HN 0.094 nan 8.300 nan 0.000 0.474 72 V N 4.452 124.580 119.914 0.356 0.000 2.448 72 V HA 0.381 4.501 4.120 0.000 0.000 0.295 72 V C -2.326 173.977 176.094 0.348 0.000 1.025 72 V CA -2.283 60.194 62.300 0.295 0.000 0.859 72 V CB 1.818 33.819 31.823 0.296 0.000 0.988 72 V HN 0.485 nan 8.190 nan 0.000 0.431 73 P HA 0.214 nan 4.420 nan 0.000 0.271 73 P C -0.936 176.304 177.300 -0.100 0.000 1.220 73 P CA 0.074 63.119 63.100 -0.092 0.000 0.768 73 P CB 0.143 31.629 31.700 -0.356 0.000 0.848 74 F N 3.510 123.183 119.950 -0.462 0.000 2.443 74 F HA 0.376 4.903 4.527 0.000 0.000 0.369 74 F C -0.207 175.453 175.800 -0.233 0.000 1.090 74 F CA -0.583 57.150 58.000 -0.445 0.000 1.129 74 F CB -0.046 38.379 39.000 -0.957 0.000 1.367 74 F HN 0.150 nan 8.300 nan 0.000 0.465 75 F N 1.561 121.709 119.950 0.330 0.000 2.443 75 F HA 0.614 5.141 4.527 0.000 0.000 0.353 75 F C 0.962 177.012 175.800 0.416 0.000 1.101 75 F CA -0.123 58.067 58.000 0.316 0.000 1.226 75 F CB 0.688 39.781 39.000 0.155 0.000 1.140 75 F HN 0.496 nan 8.300 nan 0.000 0.557 76 G N 0.714 109.832 108.800 0.530 0.000 2.428 76 G HA2 0.441 4.401 3.960 0.000 0.000 0.305 76 G HA3 0.441 4.401 3.960 0.000 0.000 0.305 76 G C -0.654 174.269 174.900 0.039 0.000 1.260 76 G CA -0.089 45.165 45.100 0.255 0.000 0.853 76 G HN 0.711 nan 8.290 nan 0.000 0.480 77 S N -1.385 114.309 115.700 -0.010 0.000 3.290 77 S HA 0.356 4.826 4.470 0.000 0.000 0.176 77 S C 1.500 175.997 174.600 -0.171 0.000 0.815 77 S CA 1.080 59.221 58.200 -0.098 0.000 1.075 77 S CB 0.114 63.353 63.200 0.065 0.000 0.879 77 S HN 0.870 nan 8.310 nan 0.000 0.795 78 S N 2.216 117.828 115.700 -0.147 0.000 2.710 78 S HA 0.224 4.694 4.470 0.000 0.000 0.224 78 S C 1.081 175.306 174.600 -0.625 0.000 0.948 78 S CA -0.229 57.770 58.200 -0.333 0.000 0.949 78 S CB -0.229 62.776 63.200 -0.325 0.000 0.778 78 S HN 0.473 nan 8.310 nan 0.000 0.498 79 E N 1.193 121.024 120.200 -0.616 0.000 2.072 79 E HA -0.114 4.236 4.350 0.000 0.000 0.191 79 E C 0.867 177.151 176.600 -0.527 0.000 0.985 79 E CA 0.939 56.893 56.400 -0.744 0.000 0.801 79 E CB -0.300 28.703 29.700 -1.161 0.000 0.750 79 E HN 0.835 nan 8.360 nan 0.000 0.452 80 W N 0.813 122.080 121.300 -0.055 0.000 3.290 80 W HA 0.306 4.966 4.660 0.000 0.000 0.287 80 W C 1.951 178.291 176.519 -0.298 0.000 1.288 80 W CA -0.596 56.682 57.345 -0.113 0.000 1.725 80 W CB -0.363 29.044 29.460 -0.089 0.000 1.103 80 W HN -0.070 nan 8.180 nan 0.000 0.670 81 L N 0.591 121.746 121.223 -0.114 0.000 1.994 81 L HA -0.079 4.261 4.340 0.000 0.000 0.208 81 L C 1.193 177.980 176.870 -0.139 0.000 1.071 81 L CA 1.219 55.993 54.840 -0.111 0.000 0.745 81 L CB -0.310 41.678 42.059 -0.118 0.000 0.892 81 L HN -0.214 nan 8.230 nan 0.000 0.431 82 R N -0.666 119.723 120.500 -0.184 0.000 2.298 82 R HA 0.276 4.617 4.340 0.000 0.000 0.310 82 R C -1.157 174.988 176.300 -0.258 0.000 1.068 82 R CA 0.038 56.057 56.100 -0.135 0.000 0.957 82 R CB 0.331 30.541 30.300 -0.150 0.000 1.003 82 R HN -0.157 nan 8.270 nan 0.000 0.454 83 F N 1.648 121.426 119.950 -0.286 0.000 2.458 83 F HA 0.350 4.877 4.527 0.000 0.000 0.330 83 F C 0.474 176.034 175.800 -0.399 0.000 1.082 83 F CA -0.245 57.497 58.000 -0.429 0.000 0.995 83 F CB 1.664 40.443 39.000 -0.369 0.000 1.170 83 F HN 0.654 nan 8.300 nan 0.000 0.478 84 D N -0.705 119.401 120.400 -0.490 0.000 3.009 84 D HA 0.399 5.039 4.640 0.000 0.000 0.318 84 D C 0.865 176.575 176.300 -0.983 0.000 1.273 84 D CA -0.573 52.990 54.000 -0.728 0.000 1.001 84 D CB 0.417 41.039 40.800 -0.297 0.000 1.411 84 D HN 0.474 nan 8.370 nan 0.000 0.577 85 G N -0.975 107.513 108.800 -0.521 0.000 2.448 85 G HA2 0.160 4.121 3.960 0.000 0.000 0.218 85 G HA3 0.160 4.121 3.960 0.000 0.000 0.218 85 G C 1.096 175.930 174.900 -0.110 0.000 1.135 85 G CA 0.599 45.547 45.100 -0.253 0.000 0.784 85 G HN 0.624 nan 8.290 nan 0.000 0.543 86 A N -0.528 122.244 122.820 -0.080 0.000 2.345 86 A HA 0.285 4.605 4.320 0.000 0.000 0.225 86 A C 0.735 178.209 177.584 -0.183 0.000 1.243 86 A CA -0.492 51.543 52.037 -0.003 0.000 0.875 86 A CB -0.402 18.687 19.000 0.147 0.000 0.929 86 A HN 0.402 nan 8.150 nan 0.000 0.502 87 H N 0.941 119.670 119.070 -0.568 0.000 2.897 87 H HA 0.058 4.614 4.556 0.000 0.000 0.347 87 H C -1.726 173.286 175.328 -0.527 0.000 1.068 87 H CA -0.782 54.690 56.048 -0.959 0.000 1.426 87 H CB 1.235 30.462 29.762 -0.892 0.000 1.410 87 H HN 0.061 nan 8.280 nan 0.000 0.597 88 P HA -0.090 nan 4.420 nan 0.000 0.220 88 P C 1.003 178.184 177.300 -0.197 0.000 1.148 88 P CA 1.575 64.537 63.100 -0.230 0.000 0.803 88 P CB 0.120 31.745 31.700 -0.124 0.000 0.782 89 A N -0.586 122.167 122.820 -0.112 0.000 1.930 89 A HA -0.118 4.202 4.320 0.000 0.000 0.217 89 A C 2.346 179.911 177.584 -0.032 0.000 1.175 89 A CA 1.704 53.718 52.037 -0.037 0.000 0.627 89 A CB -1.549 17.552 19.000 0.169 0.000 0.815 89 A HN 0.170 nan 8.150 nan 0.000 0.443 90 V N -0.414 119.501 119.914 0.003 0.000 2.788 90 V HA 0.002 4.122 4.120 0.000 0.000 0.251 90 V C 2.165 178.209 176.094 -0.084 0.000 1.068 90 V CA 1.188 63.463 62.300 -0.041 0.000 1.090 90 V CB -0.250 31.579 31.823 0.010 0.000 0.710 90 V HN 0.553 nan 8.190 nan 0.000 0.467 91 L N 0.118 121.309 121.223 -0.053 0.000 2.156 91 L HA -0.006 4.334 4.340 0.000 0.000 0.208 91 L C 2.650 179.489 176.870 -0.053 0.000 1.095 91 L CA 1.414 56.266 54.840 0.019 0.000 0.770 91 L CB -0.625 41.488 42.059 0.090 0.000 0.914 91 L HN 0.425 nan 8.230 nan 0.000 0.439 92 A N -0.604 122.111 122.820 -0.175 0.000 2.016 92 A HA -0.163 4.157 4.320 0.000 0.000 0.217 92 A C 2.140 179.569 177.584 -0.258 0.000 1.162 92 A CA 1.223 53.070 52.037 -0.317 0.000 0.662 92 A CB -0.170 18.524 19.000 -0.509 0.000 0.812 92 A HN 0.292 nan 8.150 nan 0.000 0.450 93 E N 0.265 120.344 120.200 -0.201 0.000 2.076 93 E HA -0.105 4.245 4.350 0.000 0.000 0.190 93 E C 1.971 178.449 176.600 -0.203 0.000 0.979 93 E CA 1.435 57.736 56.400 -0.165 0.000 0.807 93 E CB -0.098 29.543 29.700 -0.100 0.000 0.761 93 E HN 0.396 nan 8.360 nan 0.000 0.454 94 K N -0.430 119.788 120.400 -0.303 0.000 2.025 94 K HA -0.117 4.203 4.320 0.000 0.000 0.207 94 K C 1.117 177.402 176.600 -0.524 0.000 1.049 94 K CA 1.528 57.521 56.287 -0.491 0.000 0.933 94 K CB -0.538 31.499 32.500 -0.772 0.000 0.714 94 K HN 0.225 nan 8.250 nan 0.000 0.438 95 Y N 0.600 120.811 120.300 -0.149 0.000 2.493 95 Y HA 0.272 4.822 4.550 0.000 0.000 0.275 95 Y C 0.056 175.839 175.900 -0.194 0.000 1.183 95 Y CA -0.292 57.698 58.100 -0.183 0.000 1.258 95 Y CB -0.664 37.605 38.460 -0.318 0.000 1.108 95 Y HN 0.150 nan 8.280 nan 0.000 0.521 96 N N 1.643 120.279 118.700 -0.106 0.000 2.688 96 N HA -0.242 4.498 4.740 0.000 0.000 0.258 96 N C -0.241 175.190 175.510 -0.133 0.000 1.016 96 N CA 0.228 53.207 53.050 -0.118 0.000 0.747 96 N CB -0.527 37.912 38.487 -0.079 0.000 0.895 96 N HN 0.402 nan 8.380 nan 0.000 0.543 97 R N -0.559 119.818 120.500 -0.204 0.000 2.652 97 R HA 0.248 4.589 4.340 0.000 0.000 0.272 97 R C 1.755 177.952 176.300 -0.172 0.000 1.162 97 R CA 0.269 56.239 56.100 -0.217 0.000 1.199 97 R CB 0.206 30.272 30.300 -0.390 0.000 1.166 97 R HN 0.503 nan 8.270 nan 0.000 0.597 98 S N -0.702 114.962 115.700 -0.060 0.000 2.515 98 S HA -0.070 4.400 4.470 0.000 0.000 0.231 98 S C 0.202 174.822 174.600 0.032 0.000 0.987 98 S CA 0.370 58.571 58.200 0.001 0.000 0.936 98 S CB -0.272 62.962 63.200 0.058 0.000 0.766 98 S HN 0.566 nan 8.310 nan 0.000 0.528 99 Y N -0.327 119.905 120.300 -0.112 0.000 2.576 99 Y HA 0.863 5.413 4.550 0.000 0.000 0.346 99 Y C -0.579 175.199 175.900 -0.203 0.000 1.018 99 Y CA -1.789 56.230 58.100 -0.135 0.000 1.050 99 Y CB 1.128 39.565 38.460 -0.038 0.000 1.280 99 Y HN -0.247 nan 8.280 nan 0.000 0.474 100 R N 1.894 122.245 120.500 -0.249 0.000 2.575 100 R HA 0.412 4.752 4.340 0.000 0.000 0.293 100 R C -3.218 173.052 176.300 -0.050 0.000 0.983 100 R CA -2.469 53.424 56.100 -0.346 0.000 0.887 100 R CB 1.864 31.770 30.300 -0.655 0.000 1.184 100 R HN 0.512 nan 8.270 nan 0.000 0.445 101 P HA 0.074 nan 4.420 nan 0.000 0.270 101 P C -0.882 176.318 177.300 -0.167 0.000 1.242 101 P CA -0.048 62.778 63.100 -0.457 0.000 0.768 101 P CB 0.040 30.990 31.700 -1.250 0.000 0.820 102 Y N 4.589 124.873 120.300 -0.027 0.000 2.477 102 Y HA 0.251 4.801 4.550 0.000 0.000 0.349 102 Y C 0.117 175.894 175.900 -0.205 0.000 0.977 102 Y CA -0.576 57.492 58.100 -0.054 0.000 1.214 102 Y CB 0.184 38.634 38.460 -0.017 0.000 1.124 102 Y HN 0.202 nan 8.280 nan 0.000 0.521 103 L N 7.126 128.206 121.223 -0.239 0.000 2.433 103 L HA 0.126 4.466 4.340 0.000 0.000 0.284 103 L C -0.874 175.987 176.870 -0.016 0.000 1.120 103 L CA -0.268 54.348 54.840 -0.373 0.000 0.879 103 L CB -0.097 41.718 42.059 -0.406 0.000 1.232 103 L HN 0.436 nan 8.230 nan 0.000 0.454 104 L N 4.066 125.316 121.223 0.044 0.000 2.257 104 L HA 0.779 5.119 4.340 0.000 0.000 0.290 104 L C 0.562 177.504 176.870 0.120 0.000 1.044 104 L CA 0.107 55.095 54.840 0.247 0.000 0.810 104 L CB 0.493 42.700 42.059 0.248 0.000 1.193 104 L HN 0.782 nan 8.230 nan 0.000 0.425 105 G N 3.599 112.224 108.800 -0.293 0.000 2.316 105 G HA2 0.218 4.178 3.960 0.000 0.000 0.468 105 G HA3 0.218 4.178 3.960 0.000 0.000 0.468 105 G C -1.553 173.040 174.900 -0.511 0.000 1.523 105 G CA -0.701 43.944 45.100 -0.758 0.000 0.972 105 G HN 0.381 nan 8.290 nan 0.000 0.667 106 Q N -1.130 118.246 119.800 -0.707 0.000 0.000 106 Q HA 0.638 4.978 4.340 0.000 0.000 0.000 106 Q C 0.461 176.337 176.000 -0.205 0.000 0.000 106 Q CA -0.320 55.260 55.803 -0.372 0.000 0.000 106 Q CB 1.711 30.256 28.738 -0.321 0.000 0.000 106 Q HN 1.447 nan 8.270 nan 0.000 0.000 107 G N -0.436 108.387 108.800 0.039 0.000 2.363 107 G HA2 0.364 4.324 3.960 0.000 0.000 0.285 107 G HA3 0.364 4.324 3.960 0.000 0.000 0.285 107 G C 0.714 175.745 174.900 0.219 0.000 1.084 107 G CA 0.857 46.027 45.100 0.117 0.000 1.216 107 G HN 0.777 nan 8.290 nan 0.000 0.429 108 G N 0.731 109.619 108.800 0.146 0.000 2.175 108 G HA2 0.190 4.150 3.960 0.000 0.000 0.182 108 G HA3 0.190 4.150 3.960 0.000 0.000 0.182 108 G C 0.542 175.511 174.900 0.115 0.000 1.003 108 G CA 0.040 45.235 45.100 0.159 0.000 0.666 108 G HN 1.711 nan 8.290 nan 0.000 0.506 109 A N 0.054 122.852 122.820 -0.037 0.000 2.401 109 A HA 0.956 5.276 4.320 0.000 0.000 0.259 109 A C 0.739 177.999 177.584 -0.538 0.000 1.103 109 A CA 1.265 53.186 52.037 -0.193 0.000 0.789 109 A CB 0.811 19.511 19.000 -0.501 0.000 1.035 109 A HN 2.016 nan 8.150 nan 0.000 0.491 110 A N 1.328 123.880 122.820 -0.447 0.000 2.548 110 A HA 0.694 5.014 4.320 0.000 0.000 0.262 110 A C 1.247 178.639 177.584 -0.320 0.000 1.271 110 A CA 0.333 51.950 52.037 -0.700 0.000 0.839 110 A CB -0.089 18.576 19.000 -0.558 0.000 1.381 110 A HN 0.845 nan 8.150 nan 0.000 0.468 111 S N -0.747 114.825 115.700 -0.213 0.000 2.423 111 S HA -0.111 4.359 4.470 0.000 0.000 0.231 111 S C 1.793 176.390 174.600 -0.004 0.000 1.014 111 S CA 1.478 59.673 58.200 -0.009 0.000 0.965 111 S CB -0.394 62.816 63.200 0.017 0.000 0.785 111 S HN 0.560 nan 8.310 nan 0.000 0.495 112 L N 2.400 123.586 121.223 -0.062 0.000 2.056 112 L HA -0.017 4.323 4.340 0.000 0.000 0.207 112 L C 1.620 178.671 176.870 0.302 0.000 1.078 112 L CA 1.629 56.478 54.840 0.015 0.000 0.749 112 L CB -0.910 41.044 42.059 -0.176 0.000 0.901 112 L HN 0.209 nan 8.230 nan 0.000 0.433 113 N N -1.284 117.591 118.700 0.293 0.000 2.104 113 N HA -0.211 4.529 4.740 0.000 0.000 0.190 113 N C 1.695 177.405 175.510 0.334 0.000 1.024 113 N CA 1.316 54.536 53.050 0.284 0.000 0.853 113 N CB -0.017 38.609 38.487 0.232 0.000 1.008 113 N HN 0.400 nan 8.380 nan 0.000 0.424 114 Q N -0.396 119.574 119.800 0.284 0.000 2.167 114 Q HA -0.158 4.182 4.340 0.000 0.000 0.202 114 Q C 1.612 177.703 176.000 0.152 0.000 0.970 114 Q CA 1.027 57.006 55.803 0.293 0.000 0.855 114 Q CB -0.392 28.496 28.738 0.250 0.000 0.911 114 Q HN 0.584 nan 8.270 nan 0.000 0.438 115 Y N 0.402 120.673 120.300 -0.048 0.000 2.184 115 Y HA -0.184 4.366 4.550 0.000 0.000 0.290 115 Y C 1.807 177.655 175.900 -0.087 0.000 1.129 115 Y CA 1.140 59.137 58.100 -0.171 0.000 1.144 115 Y CB -0.360 37.902 38.460 -0.330 0.000 0.995 115 Y HN -0.083 nan 8.280 nan 0.000 0.513 116 F N 0.085 120.061 119.950 0.044 0.000 2.234 116 F HA 0.015 4.543 4.527 0.000 0.000 0.299 116 F C 2.620 178.374 175.800 -0.075 0.000 1.087 116 F CA 1.353 59.357 58.000 0.006 0.000 1.340 116 F CB -1.165 38.023 39.000 0.313 0.000 1.031 116 F HN 0.129 nan 8.300 nan 0.000 0.500 117 G N -0.699 108.154 108.800 0.089 0.000 2.443 117 G HA2 -0.209 3.752 3.960 0.000 0.000 0.219 117 G HA3 -0.209 3.752 3.960 0.000 0.000 0.219 117 G C 1.684 176.563 174.900 -0.034 0.000 1.131 117 G CA 0.513 45.558 45.100 -0.092 0.000 0.775 117 G HN 0.262 nan 8.290 nan 0.000 0.547 118 M N 0.317 119.917 119.600 -0.000 0.000 2.229 118 M HA -0.039 4.441 4.480 0.000 0.000 0.264 118 M C 2.543 178.817 176.300 -0.043 0.000 1.063 118 M CA 0.822 56.131 55.300 0.016 0.000 1.114 118 M CB -0.062 32.531 32.600 -0.012 0.000 1.387 118 M HN 0.109 nan 8.290 nan 0.000 0.420 119 Q N 0.400 120.155 119.800 -0.076 0.000 2.364 119 Q HA -0.168 4.172 4.340 0.000 0.000 0.209 119 Q C 1.583 177.592 176.000 0.016 0.000 0.977 119 Q CA 1.235 57.024 55.803 -0.024 0.000 0.885 119 Q CB -0.425 28.367 28.738 0.090 0.000 0.941 119 Q HN 0.672 nan 8.270 nan 0.000 0.464 120 Q N -0.138 119.655 119.800 -0.011 0.000 2.331 120 Q HA 0.071 4.411 4.340 0.000 0.000 0.203 120 Q C 1.291 177.267 176.000 -0.039 0.000 0.944 120 Q CA 0.727 56.519 55.803 -0.019 0.000 0.892 120 Q CB 0.166 28.866 28.738 -0.064 0.000 0.983 120 Q HN 0.457 nan 8.270 nan 0.000 0.482 121 M N -2.418 117.154 119.600 -0.046 0.000 2.705 121 M HA 0.265 4.745 4.480 0.000 0.000 0.387 121 M C 0.206 176.487 176.300 -0.031 0.000 1.204 121 M CA -0.210 55.064 55.300 -0.042 0.000 0.905 121 M CB 0.590 33.164 32.600 -0.044 0.000 1.394 121 M HN -0.092 nan 8.290 nan 0.000 0.515 122 L N 2.416 123.589 121.223 -0.082 0.000 2.013 122 L HA -0.036 4.304 4.340 0.000 0.000 0.212 122 L C -0.518 176.321 176.870 -0.051 0.000 1.073 122 L CA 2.356 57.140 54.840 -0.094 0.000 0.753 122 L CB -1.607 40.304 42.059 -0.246 0.000 0.890 122 L HN 0.281 nan 8.230 nan 0.000 0.432 123 P HA -0.093 nan 4.420 nan 0.000 0.229 123 P C 1.113 178.414 177.300 0.002 0.000 1.160 123 P CA 0.727 63.816 63.100 -0.018 0.000 0.777 123 P CB 0.108 31.800 31.700 -0.014 0.000 0.814 124 Q N -1.250 118.550 119.800 0.000 0.000 2.360 124 Q HA 0.198 4.538 4.340 0.000 0.000 0.202 124 Q C 1.354 177.375 176.000 0.034 0.000 0.915 124 Q CA 0.549 56.357 55.803 0.008 0.000 0.943 124 Q CB -0.241 28.486 28.738 -0.017 0.000 1.064 124 Q HN 0.271 nan 8.270 nan 0.000 0.511 125 L N -0.776 120.480 121.223 0.055 0.000 2.858 125 L HA 0.270 4.610 4.340 0.000 0.000 0.251 125 L C 0.295 177.213 176.870 0.080 0.000 1.149 125 L CA -0.130 54.769 54.840 0.097 0.000 0.955 125 L CB 0.585 42.745 42.059 0.168 0.000 1.289 125 L HN 0.125 nan 8.230 nan 0.000 0.542 126 E N 1.858 122.091 120.200 0.056 0.000 2.257 126 E HA 0.038 4.388 4.350 0.000 0.000 0.278 126 E C -0.313 176.310 176.600 0.039 0.000 1.049 126 E CA -0.015 56.415 56.400 0.051 0.000 0.876 126 E CB 0.140 29.862 29.700 0.037 0.000 1.035 126 E HN 0.266 nan 8.360 nan 0.000 0.419 127 N N 3.181 121.907 118.700 0.042 0.000 2.738 127 N HA -0.206 4.534 4.740 0.000 0.000 0.249 127 N C -1.341 174.175 175.510 0.011 0.000 1.047 127 N CA 0.632 53.697 53.050 0.026 0.000 0.707 127 N CB -0.520 37.977 38.487 0.017 0.000 0.937 127 N HN 0.436 nan 8.380 nan 0.000 0.545 128 K N 0.398 120.806 120.400 0.012 0.000 2.482 128 K HA 0.378 4.698 4.320 0.000 0.000 0.257 128 K C -0.575 176.011 176.600 -0.023 0.000 0.969 128 K CA -0.744 55.540 56.287 -0.004 0.000 0.842 128 K CB 1.907 34.419 32.500 0.020 0.000 1.359 128 K HN 0.046 nan 8.250 nan 0.000 0.441 129 Q N 1.528 121.294 119.800 -0.056 0.000 2.261 129 Q HA 0.370 4.710 4.340 0.000 0.000 0.252 129 Q C -0.405 175.581 176.000 -0.023 0.000 0.915 129 Q CA -0.643 55.119 55.803 -0.068 0.000 0.915 129 Q CB 1.680 30.285 28.738 -0.222 0.000 1.204 129 Q HN 0.439 nan 8.270 nan 0.000 0.421 130 V N -0.740 119.170 119.914 -0.007 0.000 3.126 130 V HA 0.732 4.852 4.120 0.000 0.000 0.314 130 V C -0.705 175.366 176.094 -0.039 0.000 1.138 130 V CA -0.877 61.432 62.300 0.015 0.000 1.034 130 V CB 2.087 34.020 31.823 0.184 0.000 1.075 130 V HN 0.444 nan 8.190 nan 0.000 0.442 131 V N 1.966 121.813 119.914 -0.111 0.000 2.448 131 V HA 0.493 4.613 4.120 0.000 0.000 0.295 131 V C -1.230 174.984 176.094 0.200 0.000 1.025 131 V CA -0.345 61.844 62.300 -0.184 0.000 0.859 131 V CB 1.293 32.678 31.823 -0.731 0.000 0.988 131 V HN 0.898 nan 8.190 nan 0.000 0.431 132 Y N 3.959 124.262 120.300 0.006 0.000 2.350 132 Y HA 0.653 5.204 4.550 0.000 0.000 0.338 132 Y C -0.341 175.729 175.900 0.282 0.000 0.961 132 Y CA -0.606 57.629 58.100 0.225 0.000 1.100 132 Y CB 1.971 40.488 38.460 0.094 0.000 1.179 132 Y HN 0.408 nan 8.280 nan 0.000 0.454 133 V N 7.667 127.676 119.914 0.158 0.000 2.407 133 V HA 0.348 4.469 4.120 0.000 0.000 0.278 133 V C -0.186 176.076 176.094 0.280 0.000 1.037 133 V CA -0.553 61.883 62.300 0.227 0.000 0.900 133 V CB 1.213 33.123 31.823 0.146 0.000 0.983 133 V HN 0.593 nan 8.190 nan 0.000 0.459 134 I N 4.033 124.751 120.570 0.246 0.000 2.405 134 I HA 0.304 4.474 4.170 0.000 0.000 0.280 134 I C 0.230 176.163 176.117 -0.306 0.000 1.027 134 I CA -0.014 61.370 61.300 0.141 0.000 1.161 134 I CB 1.542 39.722 38.000 0.300 0.000 1.300 134 I HN 0.555 nan 8.210 nan 0.000 0.463 135 S N 7.268 122.310 115.700 -1.097 0.000 2.452 135 S HA 0.381 4.852 4.470 0.000 0.000 0.284 135 S C -1.645 172.545 174.600 -0.683 0.000 1.171 135 S CA -1.463 56.113 58.200 -1.039 0.000 1.064 135 S CB 1.108 63.409 63.200 -1.498 0.000 0.967 135 S HN 0.320 nan 8.310 nan 0.000 0.484 136 P HA -0.045 nan 4.420 nan 0.000 0.230 136 P C 1.013 178.072 177.300 -0.403 0.000 1.158 136 P CA 0.605 63.544 63.100 -0.269 0.000 0.769 136 P CB 0.149 31.657 31.700 -0.321 0.000 0.807 137 Q N -1.918 117.586 119.800 -0.493 0.000 2.369 137 Q HA -0.095 4.245 4.340 0.000 0.000 0.206 137 Q C 1.496 177.316 176.000 -0.300 0.000 0.963 137 Q CA 0.971 56.410 55.803 -0.607 0.000 0.894 137 Q CB -0.608 27.951 28.738 -0.299 0.000 0.965 137 Q HN 0.471 nan 8.270 nan 0.000 0.475 138 W N -0.295 120.906 121.300 -0.165 0.000 2.519 138 W HA 0.040 4.700 4.660 0.000 0.000 0.266 138 W C 0.528 176.894 176.519 -0.255 0.000 1.253 138 W CA -0.240 56.993 57.345 -0.187 0.000 1.274 138 W CB -0.609 28.704 29.460 -0.244 0.000 1.114 138 W HN 0.008 nan 8.180 nan 0.000 0.596 139 F N 1.348 121.238 119.950 -0.100 0.000 2.783 139 F HA 0.134 4.662 4.527 0.000 0.000 0.338 139 F C 1.306 177.145 175.800 0.065 0.000 1.178 139 F CA -0.107 57.841 58.000 -0.087 0.000 1.343 139 F CB -0.776 38.084 39.000 -0.234 0.000 1.496 139 F HN -0.379 nan 8.300 nan 0.000 0.583 140 S N 0.791 116.595 115.700 0.174 0.000 2.600 140 S HA 0.124 4.595 4.470 0.000 0.000 0.265 140 S C 1.611 176.319 174.600 0.179 0.000 1.325 140 S CA -0.648 57.679 58.200 0.211 0.000 1.002 140 S CB 0.871 64.146 63.200 0.125 0.000 0.921 140 S HN 0.587 nan 8.310 nan 0.000 0.554 141 K N 2.647 123.152 120.400 0.176 0.000 2.211 141 K HA 0.014 4.334 4.320 0.000 0.000 0.203 141 K C 1.166 177.816 176.600 0.083 0.000 1.050 141 K CA 1.926 58.295 56.287 0.138 0.000 0.945 141 K CB -0.517 32.060 32.500 0.128 0.000 0.732 141 K HN 0.636 nan 8.250 nan 0.000 0.451 142 N N 0.036 118.769 118.700 0.055 0.000 2.416 142 N HA 0.115 4.855 4.740 0.000 0.000 0.177 142 N C 0.624 176.093 175.510 -0.068 0.000 1.036 142 N CA 0.373 53.416 53.050 -0.012 0.000 0.901 142 N CB 0.366 38.838 38.487 -0.025 0.000 0.976 142 N HN 0.472 nan 8.380 nan 0.000 0.444 143 G N 0.719 109.507 108.800 -0.019 0.000 2.481 143 G HA2 -0.299 3.661 3.960 0.000 0.000 0.230 143 G HA3 -0.299 3.661 3.960 0.000 0.000 0.230 143 G C -0.493 174.380 174.900 -0.045 0.000 1.210 143 G CA -0.111 44.973 45.100 -0.027 0.000 0.936 143 G HN 0.350 nan 8.290 nan 0.000 0.583 144 Y N 1.042 121.298 120.300 -0.073 0.000 2.357 144 Y HA 0.608 5.158 4.550 0.000 0.000 0.340 144 Y C 0.433 176.312 175.900 -0.036 0.000 1.260 144 Y CA -0.674 57.386 58.100 -0.067 0.000 1.425 144 Y CB 0.513 38.926 38.460 -0.079 0.000 1.326 144 Y HN 0.587 nan 8.280 nan 0.000 0.580 145 D N 3.216 123.655 120.400 0.065 0.000 2.339 145 D HA 0.203 4.843 4.640 0.000 0.000 0.256 145 D C -1.875 174.465 176.300 0.066 0.000 1.214 145 D CA -2.348 51.655 54.000 0.005 0.000 0.877 145 D CB 1.279 42.124 40.800 0.074 0.000 1.111 145 D HN 0.359 nan 8.370 nan 0.000 0.478 146 P HA -0.135 nan 4.420 nan 0.000 0.215 146 P C 0.806 178.165 177.300 0.097 0.000 1.153 146 P CA 1.410 64.476 63.100 -0.058 0.000 0.853 146 P CB 0.154 31.748 31.700 -0.177 0.000 0.788 147 A N -0.641 122.217 122.820 0.063 0.000 2.066 147 A HA 0.096 4.416 4.320 0.000 0.000 0.218 147 A C 2.196 179.817 177.584 0.061 0.000 1.157 147 A CA 1.507 53.586 52.037 0.071 0.000 0.670 147 A CB -1.249 17.777 19.000 0.044 0.000 0.804 147 A HN 0.196 nan 8.150 nan 0.000 0.453 148 A N -1.267 121.609 122.820 0.092 0.000 1.930 148 A HA 0.115 4.435 4.320 0.000 0.000 0.215 148 A C 1.917 179.493 177.584 -0.015 0.000 1.176 148 A CA 1.116 53.173 52.037 0.034 0.000 0.632 148 A CB -0.609 18.478 19.000 0.145 0.000 0.819 148 A HN 0.572 nan 8.150 nan 0.000 0.445 149 F N 0.905 120.898 119.950 0.072 0.000 2.134 149 F HA -0.224 4.303 4.527 0.000 0.000 0.299 149 F C 2.408 178.272 175.800 0.106 0.000 1.097 149 F CA 2.222 60.292 58.000 0.117 0.000 1.264 149 F CB -0.240 38.843 39.000 0.140 0.000 1.001 149 F HN 0.280 nan 8.300 nan 0.000 0.479 150 Q N -0.213 119.759 119.800 0.287 0.000 2.234 150 Q HA -0.259 4.082 4.340 0.000 0.000 0.206 150 Q C 2.097 178.152 176.000 0.091 0.000 0.980 150 Q CA 1.881 57.876 55.803 0.319 0.000 0.869 150 Q CB -0.241 28.673 28.738 0.294 0.000 0.912 150 Q HN 0.603 nan 8.270 nan 0.000 0.436 151 Q N -0.997 118.705 119.800 -0.163 0.000 2.230 151 Q HA -0.122 4.218 4.340 0.000 0.000 0.202 151 Q C 0.608 176.490 176.000 -0.198 0.000 0.963 151 Q CA 0.922 56.551 55.803 -0.290 0.000 0.866 151 Q CB 0.299 28.694 28.738 -0.572 0.000 0.931 151 Q HN 0.500 nan 8.270 nan 0.000 0.452 152 Y N -2.087 118.265 120.300 0.086 0.000 2.467 152 Y HA 0.230 4.780 4.550 0.000 0.000 0.250 152 Y C -0.081 175.799 175.900 -0.032 0.000 1.155 152 Y CA -0.944 57.212 58.100 0.094 0.000 1.249 152 Y CB 0.250 38.876 38.460 0.276 0.000 1.146 152 Y HN -0.044 nan 8.280 nan 0.000 0.524 153 F N 3.402 123.273 119.950 -0.132 0.000 2.436 153 F HA 0.470 4.997 4.527 0.000 0.000 0.340 153 F C -0.207 175.545 175.800 -0.080 0.000 1.113 153 F CA -1.174 56.727 58.000 -0.165 0.000 1.022 153 F CB 0.631 39.519 39.000 -0.186 0.000 1.128 153 F HN 0.061 nan 8.300 nan 0.000 0.466 154 N N 2.667 121.028 118.700 -0.565 0.000 2.761 154 N HA 0.365 5.105 4.740 0.000 0.000 0.283 154 N C 0.598 175.787 175.510 -0.535 0.000 1.377 154 N CA -0.418 52.400 53.050 -0.387 0.000 0.791 154 N CB 0.770 39.121 38.487 -0.228 0.000 1.540 154 N HN 0.584 nan 8.380 nan 0.000 0.539 155 G N -0.585 108.045 108.800 -0.284 0.000 2.432 155 G HA2 -0.278 3.682 3.960 0.000 0.000 0.219 155 G HA3 -0.278 3.682 3.960 0.000 0.000 0.219 155 G C 0.887 175.669 174.900 -0.196 0.000 1.135 155 G CA 1.031 46.007 45.100 -0.207 0.000 0.767 155 G HN 0.726 nan 8.290 nan 0.000 0.550 156 D N 0.237 120.514 120.400 -0.204 0.000 2.178 156 D HA -0.079 4.562 4.640 0.000 0.000 0.201 156 D C 2.514 178.713 176.300 -0.168 0.000 0.980 156 D CA 0.918 54.825 54.000 -0.155 0.000 0.842 156 D CB -0.167 40.550 40.800 -0.139 0.000 0.948 156 D HN 0.402 nan 8.370 nan 0.000 0.472 157 Q N -0.395 119.210 119.800 -0.324 0.000 2.172 157 Q HA -0.037 4.303 4.340 0.000 0.000 0.200 157 Q C 2.291 178.174 176.000 -0.196 0.000 0.964 157 Q CA 0.364 55.967 55.803 -0.334 0.000 0.855 157 Q CB 0.072 28.401 28.738 -0.681 0.000 0.918 157 Q HN 0.361 nan 8.270 nan 0.000 0.444 158 L N 0.563 121.619 121.223 -0.279 0.000 1.994 158 L HA -0.183 4.157 4.340 0.000 0.000 0.208 158 L C 2.410 179.385 176.870 0.175 0.000 1.071 158 L CA 1.995 56.886 54.840 0.086 0.000 0.745 158 L CB -0.603 41.505 42.059 0.083 0.000 0.892 158 L HN 0.420 nan 8.230 nan 0.000 0.431 159 T N -4.554 110.035 114.554 0.059 0.000 2.951 159 T HA -0.090 4.260 4.350 0.000 0.000 0.268 159 T C 1.932 176.653 174.700 0.035 0.000 1.073 159 T CA 1.180 63.308 62.100 0.045 0.000 1.134 159 T CB -0.205 68.672 68.868 0.016 0.000 0.884 159 T HN 0.212 nan 8.240 nan 0.000 0.479 160 S N 1.036 116.780 115.700 0.073 0.000 2.368 160 S HA 0.073 4.543 4.470 0.000 0.000 0.224 160 S C 1.404 176.142 174.600 0.231 0.000 1.029 160 S CA 0.979 59.260 58.200 0.136 0.000 0.988 160 S CB -0.598 62.701 63.200 0.165 0.000 0.838 160 S HN 0.633 nan 8.310 nan 0.000 0.462 161 F N 2.181 122.228 119.950 0.163 0.000 2.134 161 F HA -0.081 4.446 4.527 0.000 0.000 0.299 161 F C 1.749 177.655 175.800 0.176 0.000 1.097 161 F CA 1.305 59.449 58.000 0.240 0.000 1.264 161 F CB -0.200 39.072 39.000 0.452 0.000 1.001 161 F HN 0.083 nan 8.300 nan 0.000 0.479 162 L N 0.376 121.512 121.223 -0.145 0.000 2.156 162 L HA -0.161 4.179 4.340 0.000 0.000 0.208 162 L C 2.519 179.260 176.870 -0.215 0.000 1.095 162 L CA 1.357 56.029 54.840 -0.280 0.000 0.770 162 L CB -0.641 41.373 42.059 -0.076 0.000 0.914 162 L HN 0.172 nan 8.230 nan 0.000 0.439 163 K N -0.804 119.480 120.400 -0.192 0.000 2.116 163 K HA -0.106 4.214 4.320 0.000 0.000 0.203 163 K C 1.740 178.153 176.600 -0.311 0.000 1.052 163 K CA 0.878 56.992 56.287 -0.288 0.000 0.952 163 K CB 0.168 32.417 32.500 -0.418 0.000 0.729 163 K HN 0.363 nan 8.250 nan 0.000 0.446 164 H N 0.625 119.674 119.070 -0.036 0.000 2.551 164 H HA 0.028 4.584 4.556 0.000 0.000 0.271 164 H C -0.083 175.238 175.328 -0.012 0.000 0.984 164 H CA 0.005 56.048 56.048 -0.008 0.000 1.164 164 H CB 0.225 29.999 29.762 0.020 0.000 1.437 164 H HN 0.359 nan 8.280 nan 0.000 0.550 165 Q N 1.004 120.797 119.800 -0.011 0.000 2.352 165 Q HA 0.119 4.459 4.340 0.000 0.000 0.260 165 Q C 0.949 176.954 176.000 0.008 0.000 0.976 165 Q CA 0.100 55.885 55.803 -0.029 0.000 0.881 165 Q CB 0.826 29.422 28.738 -0.237 0.000 1.235 165 Q HN 0.031 nan 8.270 nan 0.000 0.419 166 S N 0.913 116.641 115.700 0.048 0.000 2.524 166 S HA 0.360 4.830 4.470 0.000 0.000 0.215 166 S C 1.270 175.888 174.600 0.029 0.000 0.986 166 S CA -0.154 58.073 58.200 0.045 0.000 0.911 166 S CB -0.029 63.211 63.200 0.068 0.000 0.805 166 S HN 1.499 nan 8.310 nan 0.000 0.501 167 G N 2.592 111.406 108.800 0.023 0.000 2.132 167 G HA2 -0.230 3.731 3.960 0.000 0.000 0.234 167 G HA3 -0.230 3.731 3.960 0.000 0.000 0.234 167 G C -0.182 174.732 174.900 0.024 0.000 0.989 167 G CA 0.169 45.279 45.100 0.018 0.000 0.676 167 G HN 0.748 nan 8.290 nan 0.000 0.522 168 D N -0.734 119.686 120.400 0.034 0.000 2.453 168 D HA 0.379 5.020 4.640 0.000 0.000 0.282 168 D C 1.395 177.683 176.300 -0.020 0.000 1.222 168 D CA -0.048 53.964 54.000 0.020 0.000 1.079 168 D CB 0.043 40.868 40.800 0.042 0.000 1.128 168 D HN 0.065 nan 8.370 nan 0.000 0.568 169 Q N -0.652 119.104 119.800 -0.074 0.000 2.167 169 Q HA 0.017 4.357 4.340 0.000 0.000 0.202 169 Q C 1.931 177.681 176.000 -0.417 0.000 0.970 169 Q CA 2.053 57.715 55.803 -0.234 0.000 0.855 169 Q CB -0.650 27.927 28.738 -0.268 0.000 0.911 169 Q HN 0.561 nan 8.270 nan 0.000 0.438 170 A N -0.183 122.486 122.820 -0.252 0.000 1.877 170 A HA -0.189 4.131 4.320 0.000 0.000 0.216 170 A C 2.236 179.843 177.584 0.039 0.000 1.186 170 A CA 1.999 53.946 52.037 -0.151 0.000 0.620 170 A CB -1.068 17.977 19.000 0.075 0.000 0.822 170 A HN 0.562 nan 8.150 nan 0.000 0.443 171 S N -0.881 114.909 115.700 0.151 0.000 2.399 171 S HA -0.227 4.243 4.470 0.000 0.000 0.231 171 S C 2.052 176.808 174.600 0.260 0.000 1.022 171 S CA 1.440 59.826 58.200 0.310 0.000 0.983 171 S CB -0.399 62.896 63.200 0.158 0.000 0.803 171 S HN 0.627 nan 8.310 nan 0.000 0.480 172 Q N -0.363 119.493 119.800 0.093 0.000 2.083 172 Q HA -0.124 4.216 4.340 0.000 0.000 0.198 172 Q C 2.013 178.051 176.000 0.064 0.000 0.969 172 Q CA 1.353 57.197 55.803 0.068 0.000 0.838 172 Q CB -0.348 28.394 28.738 0.007 0.000 0.900 172 Q HN 0.759 nan 8.270 nan 0.000 0.436 173 Y N 0.655 120.867 120.300 -0.147 0.000 2.200 173 Y HA -0.072 4.478 4.550 0.000 0.000 0.290 173 Y C 2.086 177.966 175.900 -0.033 0.000 1.137 173 Y CA 1.522 59.546 58.100 -0.127 0.000 1.163 173 Y CB -0.503 37.791 38.460 -0.276 0.000 0.988 173 Y HN 0.171 nan 8.280 nan 0.000 0.518 174 A N 0.528 123.265 122.820 -0.139 0.000 1.933 174 A HA -0.104 4.217 4.320 0.000 0.000 0.218 174 A C 2.402 179.927 177.584 -0.098 0.000 1.175 174 A CA 1.883 53.790 52.037 -0.217 0.000 0.628 174 A CB -1.425 17.478 19.000 -0.161 0.000 0.814 174 A HN 0.588 nan 8.150 nan 0.000 0.444 175 A N -1.014 121.875 122.820 0.115 0.000 1.969 175 A HA -0.015 4.306 4.320 0.000 0.000 0.218 175 A C 2.259 179.870 177.584 0.044 0.000 1.169 175 A CA 2.088 54.243 52.037 0.197 0.000 0.635 175 A CB -1.026 18.183 19.000 0.349 0.000 0.810 175 A HN 0.443 nan 8.150 nan 0.000 0.445 176 T N -0.277 114.254 114.554 -0.037 0.000 2.812 176 T HA -0.085 4.265 4.350 0.000 0.000 0.264 176 T C 2.048 176.657 174.700 -0.152 0.000 1.042 176 T CA 1.084 63.142 62.100 -0.070 0.000 1.140 176 T CB -0.193 68.647 68.868 -0.048 0.000 0.870 176 T HN 0.318 nan 8.240 nan 0.000 0.445 177 R N 0.937 121.258 120.500 -0.299 0.000 2.120 177 R HA 0.138 4.478 4.340 0.000 0.000 0.234 177 R C 2.388 178.531 176.300 -0.262 0.000 1.123 177 R CA 0.638 56.548 56.100 -0.317 0.000 0.975 177 R CB -1.086 28.936 30.300 -0.465 0.000 0.866 177 R HN 0.388 nan 8.270 nan 0.000 0.446 178 L N 0.411 121.528 121.223 -0.178 0.000 2.093 178 L HA -0.112 4.228 4.340 0.000 0.000 0.208 178 L C 2.201 179.006 176.870 -0.109 0.000 1.085 178 L CA 1.056 55.789 54.840 -0.178 0.000 0.755 178 L CB -0.141 41.873 42.059 -0.076 0.000 0.904 178 L HN 0.158 nan 8.230 nan 0.000 0.435 179 L N -1.169 120.021 121.223 -0.055 0.000 2.131 179 L HA -0.187 4.153 4.340 0.000 0.000 0.206 179 L C 2.553 179.391 176.870 -0.053 0.000 1.087 179 L CA 0.859 55.693 54.840 -0.010 0.000 0.767 179 L CB -0.285 41.783 42.059 0.014 0.000 0.917 179 L HN 0.294 nan 8.230 nan 0.000 0.441 180 Q N -0.469 119.266 119.800 -0.108 0.000 2.050 180 Q HA -0.297 4.043 4.340 0.000 0.000 0.202 180 Q C 2.185 178.063 176.000 -0.203 0.000 0.980 180 Q CA 1.874 57.599 55.803 -0.130 0.000 0.840 180 Q CB -0.139 28.516 28.738 -0.138 0.000 0.898 180 Q HN 0.316 nan 8.270 nan 0.000 0.424 181 Q N 0.204 119.795 119.800 -0.348 0.000 2.050 181 Q HA -0.075 4.265 4.340 0.000 0.000 0.202 181 Q C -0.409 175.234 176.000 -0.596 0.000 0.980 181 Q CA 1.406 56.839 55.803 -0.617 0.000 0.840 181 Q CB 0.184 28.299 28.738 -1.039 0.000 0.898 181 Q HN 0.289 nan 8.270 nan 0.000 0.424 182 F N -0.146 119.733 119.950 -0.118 0.000 2.532 182 F HA 0.332 4.859 4.527 0.000 0.000 0.365 182 F C -1.826 173.949 175.800 -0.042 0.000 1.112 182 F CA -2.463 55.497 58.000 -0.067 0.000 1.082 182 F CB 1.898 40.855 39.000 -0.071 0.000 1.319 182 F HN 0.049 nan 8.300 nan 0.000 0.457 183 P HA -0.091 nan 4.420 nan 0.000 0.219 183 P C 0.102 177.448 177.300 0.076 0.000 1.150 183 P CA 1.238 64.381 63.100 0.073 0.000 0.814 183 P CB 0.290 32.019 31.700 0.049 0.000 0.787 184 N N -0.556 118.197 118.700 0.087 0.000 2.699 184 N HA 0.122 4.862 4.740 0.000 0.000 0.317 184 N C -0.598 174.944 175.510 0.053 0.000 1.661 184 N CA -0.328 52.758 53.050 0.060 0.000 0.979 184 N CB 0.500 39.012 38.487 0.042 0.000 1.329 184 N HN -0.069 nan 8.380 nan 0.000 0.497 185 V N 1.116 121.077 119.914 0.079 0.000 2.901 185 V HA 0.194 4.315 4.120 0.000 0.000 0.307 185 V C 0.640 176.751 176.094 0.029 0.000 1.084 185 V CA -0.432 61.898 62.300 0.050 0.000 1.184 185 V CB 0.509 32.405 31.823 0.121 0.000 0.941 185 V HN 0.536 nan 8.190 nan 0.000 0.493 186 A N 7.149 129.970 122.820 0.001 0.000 2.511 186 A HA 0.414 4.734 4.320 0.000 0.000 0.242 186 A C 0.722 178.334 177.584 0.047 0.000 1.069 186 A CA 0.268 52.314 52.037 0.015 0.000 0.763 186 A CB -0.532 18.468 19.000 -0.000 0.000 1.001 186 A HN 1.392 nan 8.150 nan 0.000 0.498 187 M N 0.727 120.352 119.600 0.042 0.000 2.253 187 M HA -0.213 4.267 4.480 0.000 0.000 0.195 187 M C 1.132 177.471 176.300 0.065 0.000 0.512 187 M CA 1.093 56.423 55.300 0.050 0.000 0.442 187 M CB -1.355 31.278 32.600 0.056 0.000 1.189 187 M HN 0.970 nan 8.290 nan 0.000 0.923 188 K N 1.590 122.024 120.400 0.057 0.000 2.063 188 K HA -0.223 4.098 4.320 0.000 0.000 0.208 188 K C 1.624 178.260 176.600 0.060 0.000 1.048 188 K CA 2.245 58.570 56.287 0.063 0.000 0.928 188 K CB -0.011 32.519 32.500 0.050 0.000 0.713 188 K HN 0.784 nan 8.250 nan 0.000 0.442 189 D N 0.780 121.208 120.400 0.047 0.000 2.149 189 D HA -0.234 4.406 4.640 0.000 0.000 0.198 189 D C 1.985 178.312 176.300 0.045 0.000 0.990 189 D CA 1.194 55.218 54.000 0.040 0.000 0.839 189 D CB -0.367 40.450 40.800 0.029 0.000 0.948 189 D HN 0.337 nan 8.370 nan 0.000 0.460 190 L N 0.453 121.708 121.223 0.052 0.000 2.095 190 L HA -0.082 4.258 4.340 0.000 0.000 0.204 190 L C 2.901 179.819 176.870 0.080 0.000 1.080 190 L CA 0.439 55.310 54.840 0.051 0.000 0.759 190 L CB -0.276 41.810 42.059 0.044 0.000 0.914 190 L HN -0.074 nan 8.230 nan 0.000 0.439 191 V N -0.413 119.573 119.914 0.119 0.000 2.427 191 V HA -0.272 3.848 4.120 0.000 0.000 0.248 191 V C 2.427 178.601 176.094 0.133 0.000 1.051 191 V CA 1.554 63.961 62.300 0.178 0.000 1.048 191 V CB -0.587 31.357 31.823 0.202 0.000 0.666 191 V HN 0.465 nan 8.190 nan 0.000 0.456 192 Q N -0.182 119.673 119.800 0.092 0.000 2.084 192 Q HA -0.221 4.119 4.340 0.000 0.000 0.202 192 Q C 2.397 178.434 176.000 0.061 0.000 0.978 192 Q CA 1.514 57.358 55.803 0.069 0.000 0.844 192 Q CB -0.175 28.594 28.738 0.052 0.000 0.898 192 Q HN 0.592 nan 8.270 nan 0.000 0.426 193 K N 0.047 120.480 120.400 0.055 0.000 2.057 193 K HA -0.156 4.164 4.320 0.000 0.000 0.207 193 K C 1.901 178.529 176.600 0.048 0.000 1.049 193 K CA 0.879 57.191 56.287 0.043 0.000 0.931 193 K CB -0.004 32.514 32.500 0.031 0.000 0.714 193 K HN 0.072 nan 8.250 nan 0.000 0.440 194 L N 0.364 121.627 121.223 0.067 0.000 2.156 194 L HA -0.064 4.276 4.340 0.000 0.000 0.208 194 L C 2.149 179.076 176.870 0.095 0.000 1.095 194 L CA 1.402 56.290 54.840 0.081 0.000 0.770 194 L CB -0.679 41.449 42.059 0.114 0.000 0.914 194 L HN 0.101 nan 8.230 nan 0.000 0.439 195 A N -2.272 120.606 122.820 0.097 0.000 2.167 195 A HA -0.000 4.320 4.320 0.000 0.000 0.214 195 A C 2.077 179.694 177.584 0.054 0.000 1.151 195 A CA 1.239 53.323 52.037 0.077 0.000 0.735 195 A CB -0.251 18.792 19.000 0.071 0.000 0.802 195 A HN 0.354 nan 8.150 nan 0.000 0.467 196 S N -0.765 114.964 115.700 0.048 0.000 2.578 196 S HA 0.202 4.672 4.470 0.000 0.000 0.231 196 S C 0.464 175.082 174.600 0.030 0.000 0.994 196 S CA -0.310 57.912 58.200 0.036 0.000 0.956 196 S CB 0.270 63.490 63.200 0.033 0.000 0.870 196 S HN 0.441 nan 8.310 nan 0.000 0.494 197 K N 1.316 121.736 120.400 0.032 0.000 3.130 197 K HA -0.167 4.154 4.320 0.000 0.000 0.282 197 K C -0.733 175.879 176.600 0.020 0.000 1.145 197 K CA 0.637 56.938 56.287 0.024 0.000 0.831 197 K CB -1.541 30.970 32.500 0.018 0.000 1.226 197 K HN 0.603 nan 8.250 nan 0.000 0.478 198 E N 0.910 121.123 120.200 0.022 0.000 2.331 198 E HA 0.131 4.482 4.350 0.000 0.000 0.272 198 E C -0.032 176.576 176.600 0.014 0.000 1.036 198 E CA -0.294 56.116 56.400 0.017 0.000 0.864 198 E CB 0.771 30.482 29.700 0.019 0.000 1.035 198 E HN 0.090 nan 8.360 nan 0.000 0.408 199 E N 2.188 122.394 120.200 0.010 0.000 2.313 199 E HA 0.142 4.493 4.350 0.000 0.000 0.276 199 E C -0.382 176.220 176.600 0.004 0.000 1.031 199 E CA -0.309 56.094 56.400 0.006 0.000 0.857 199 E CB 0.850 30.553 29.700 0.005 0.000 1.040 199 E HN 0.262 nan 8.360 nan 0.000 0.408 200 L N 2.208 123.430 121.223 -0.002 0.000 2.439 200 L HA 0.078 4.418 4.340 0.000 0.000 0.269 200 L C 0.991 177.859 176.870 -0.003 0.000 1.179 200 L CA -0.210 54.628 54.840 -0.003 0.000 0.828 200 L CB 0.640 42.692 42.059 -0.013 0.000 1.106 200 L HN 0.582 nan 8.230 nan 0.000 0.467 201 S N 0.424 116.123 115.700 -0.002 0.000 2.641 201 S HA 0.135 4.605 4.470 0.000 0.000 0.261 201 S C 1.003 175.600 174.600 -0.004 0.000 1.257 201 S CA -0.231 57.968 58.200 -0.002 0.000 0.983 201 S CB 1.103 64.303 63.200 0.000 0.000 0.990 201 S HN 0.637 nan 8.310 nan 0.000 0.572 202 T N 1.162 115.714 114.554 -0.004 0.000 2.812 202 T HA 0.055 4.405 4.350 0.000 0.000 0.264 202 T C 2.108 176.804 174.700 -0.006 0.000 1.042 202 T CA 1.290 63.387 62.100 -0.005 0.000 1.140 202 T CB -0.852 68.014 68.868 -0.003 0.000 0.870 202 T HN 0.785 nan 8.240 nan 0.000 0.445 203 A N 1.718 124.534 122.820 -0.005 0.000 1.968 203 A HA -0.084 4.236 4.320 0.000 0.000 0.217 203 A C 2.056 179.636 177.584 -0.007 0.000 1.169 203 A CA 1.290 53.323 52.037 -0.006 0.000 0.638 203 A CB -0.456 18.540 19.000 -0.005 0.000 0.812 203 A HN 0.292 nan 8.150 nan 0.000 0.446 204 D N 0.502 120.899 120.400 -0.006 0.000 2.097 204 D HA -0.132 4.508 4.640 0.000 0.000 0.195 204 D C 1.555 177.847 176.300 -0.012 0.000 0.989 204 D CA 1.170 55.166 54.000 -0.007 0.000 0.827 204 D CB -0.344 40.453 40.800 -0.004 0.000 0.966 204 D HN 0.351 nan 8.370 nan 0.000 0.456 205 N N 0.649 119.340 118.700 -0.015 0.000 2.244 205 N HA -0.147 4.593 4.740 0.000 0.000 0.183 205 N C 1.684 177.182 175.510 -0.020 0.000 1.016 205 N CA 0.630 53.667 53.050 -0.022 0.000 0.866 205 N CB -0.082 38.393 38.487 -0.020 0.000 0.980 205 N HN 0.177 nan 8.380 nan 0.000 0.430 206 E N 0.491 120.682 120.200 -0.015 0.000 2.152 206 E HA 0.027 4.377 4.350 0.000 0.000 0.192 206 E C 1.740 178.332 176.600 -0.014 0.000 0.983 206 E CA 0.722 57.113 56.400 -0.014 0.000 0.818 206 E CB -0.007 29.686 29.700 -0.012 0.000 0.758 206 E HN 0.136 nan 8.360 nan 0.000 0.467 207 M N -0.345 119.248 119.600 -0.013 0.000 2.236 207 M HA 0.009 4.489 4.480 0.000 0.000 0.266 207 M C 2.250 178.546 176.300 -0.006 0.000 1.070 207 M CA 0.929 56.223 55.300 -0.010 0.000 1.137 207 M CB -0.652 31.944 32.600 -0.008 0.000 1.378 207 M HN 0.167 nan 8.290 nan 0.000 0.426 208 I N 0.045 120.607 120.570 -0.012 0.000 2.127 208 I HA -0.292 3.879 4.170 0.000 0.000 0.241 208 I C 2.344 178.447 176.117 -0.023 0.000 1.075 208 I CA 1.394 62.682 61.300 -0.019 0.000 1.334 208 I CB -0.334 37.642 38.000 -0.040 0.000 1.040 208 I HN 0.238 nan 8.210 nan 0.000 0.405 209 E N 0.589 120.771 120.200 -0.029 0.000 2.077 209 E HA -0.250 4.100 4.350 0.000 0.000 0.193 209 E C 1.929 178.526 176.600 -0.005 0.000 0.989 209 E CA 1.237 57.619 56.400 -0.030 0.000 0.800 209 E CB -0.226 29.458 29.700 -0.028 0.000 0.746 209 E HN 0.374 nan 8.360 nan 0.000 0.452 210 L N -0.069 121.156 121.223 0.003 0.000 2.027 210 L HA -0.092 4.248 4.340 0.000 0.000 0.206 210 L C 1.823 178.730 176.870 0.060 0.000 1.074 210 L CA 1.737 56.588 54.840 0.019 0.000 0.745 210 L CB -0.446 41.611 42.059 -0.004 0.000 0.898 210 L HN 0.163 nan 8.230 nan 0.000 0.433 211 L N -0.282 120.977 121.223 0.059 0.000 2.240 211 L HA 0.012 4.352 4.340 0.000 0.000 0.211 211 L C 2.702 179.657 176.870 0.141 0.000 1.106 211 L CA 0.769 55.685 54.840 0.127 0.000 0.793 211 L CB -0.887 41.224 42.059 0.086 0.000 0.927 211 L HN 0.404 nan 8.230 nan 0.000 0.446 212 A N 0.116 122.972 122.820 0.060 0.000 1.930 212 A HA -0.172 4.148 4.320 0.000 0.000 0.217 212 A C 2.422 180.025 177.584 0.031 0.000 1.175 212 A CA 1.217 53.267 52.037 0.022 0.000 0.627 212 A CB -0.387 18.590 19.000 -0.037 0.000 0.815 212 A HN 0.267 nan 8.150 nan 0.000 0.443 213 R N -2.009 118.523 120.500 0.053 0.000 2.092 213 R HA -0.096 4.244 4.340 0.000 0.000 0.231 213 R C 1.951 178.314 176.300 0.105 0.000 1.119 213 R CA 1.500 57.636 56.100 0.061 0.000 0.970 213 R CB -0.394 29.941 30.300 0.059 0.000 0.864 213 R HN 0.612 nan 8.270 nan 0.000 0.440 214 F N 1.990 121.938 119.950 -0.003 0.000 2.146 214 F HA -0.142 4.386 4.527 0.000 0.000 0.298 214 F C 1.781 177.594 175.800 0.022 0.000 1.096 214 F CA 1.399 59.404 58.000 0.007 0.000 1.275 214 F CB -0.324 38.678 39.000 0.003 0.000 1.008 214 F HN -0.075 nan 8.300 nan 0.000 0.480 215 N N 0.651 119.259 118.700 -0.154 0.000 2.309 215 N HA -0.149 4.591 4.740 0.000 0.000 0.182 215 N C 1.840 177.257 175.510 -0.154 0.000 1.018 215 N CA 1.158 54.071 53.050 -0.228 0.000 0.876 215 N CB -0.312 38.122 38.487 -0.088 0.000 0.972 215 N HN 0.523 nan 8.380 nan 0.000 0.434 216 E N 0.246 120.396 120.200 -0.082 0.000 2.072 216 E HA -0.013 4.337 4.350 0.000 0.000 0.190 216 E C 1.784 178.350 176.600 -0.057 0.000 0.982 216 E CA 0.679 57.049 56.400 -0.049 0.000 0.803 216 E CB 0.200 29.892 29.700 -0.012 0.000 0.755 216 E HN 0.273 nan 8.360 nan 0.000 0.453 217 R N -0.017 120.443 120.500 -0.067 0.000 2.119 217 R HA -0.075 4.265 4.340 0.000 0.000 0.222 217 R C 2.355 178.625 176.300 -0.049 0.000 1.088 217 R CA 0.867 56.938 56.100 -0.049 0.000 0.984 217 R CB -0.081 30.209 30.300 -0.017 0.000 0.884 217 R HN 0.195 nan 8.270 nan 0.000 0.447 218 Q N 0.350 120.068 119.800 -0.137 0.000 2.083 218 Q HA -0.055 4.285 4.340 0.000 0.000 0.198 218 Q C 2.034 178.135 176.000 0.168 0.000 0.969 218 Q CA 1.376 57.179 55.803 -0.001 0.000 0.838 218 Q CB 0.038 28.582 28.738 -0.322 0.000 0.900 218 Q HN 0.340 nan 8.270 nan 0.000 0.436 219 A N -0.165 122.664 122.820 0.014 0.000 1.930 219 A HA -0.140 4.180 4.320 0.000 0.000 0.217 219 A C 2.183 179.760 177.584 -0.012 0.000 1.175 219 A CA 1.704 53.748 52.037 0.010 0.000 0.627 219 A CB -0.475 18.494 19.000 -0.052 0.000 0.815 219 A HN 0.368 nan 8.150 nan 0.000 0.443 220 S N -1.335 114.346 115.700 -0.031 0.000 2.402 220 S HA -0.072 4.398 4.470 0.000 0.000 0.229 220 S C 1.618 176.152 174.600 -0.110 0.000 1.021 220 S CA 1.306 59.460 58.200 -0.075 0.000 0.974 220 S CB -0.427 62.736 63.200 -0.062 0.000 0.800 220 S HN 0.642 nan 8.310 nan 0.000 0.484 221 F N 0.916 120.728 119.950 -0.230 0.000 2.149 221 F HA 0.112 4.639 4.527 0.000 0.000 0.294 221 F C 1.502 176.998 175.800 -0.506 0.000 1.095 221 F CA 1.169 58.934 58.000 -0.391 0.000 1.276 221 F CB -0.091 38.630 39.000 -0.466 0.000 1.023 221 F HN 0.112 nan 8.300 nan 0.000 0.480 222 F N 0.079 119.936 119.950 -0.155 0.000 2.615 222 F HA 0.167 4.694 4.527 0.000 0.000 0.297 222 F C 2.463 178.122 175.800 -0.235 0.000 1.124 222 F CA 0.762 58.670 58.000 -0.153 0.000 1.451 222 F CB -0.797 38.246 39.000 0.072 0.000 1.103 222 F HN 0.039 nan 8.300 nan 0.000 0.569 223 G N -0.215 108.514 108.800 -0.120 0.000 2.650 223 G HA2 -0.159 3.801 3.960 0.000 0.000 0.214 223 G HA3 -0.159 3.801 3.960 0.000 0.000 0.214 223 G C 1.416 176.160 174.900 -0.261 0.000 1.136 223 G CA 0.256 45.276 45.100 -0.132 0.000 0.789 223 G HN 0.487 nan 8.290 nan 0.000 0.536 224 Q N -0.383 119.085 119.800 -0.554 0.000 2.444 224 Q HA 0.157 4.497 4.340 0.000 0.000 0.206 224 Q C -0.217 175.413 176.000 -0.616 0.000 0.948 224 Q CA -0.003 55.424 55.803 -0.626 0.000 0.946 224 Q CB -0.114 28.173 28.738 -0.751 0.000 1.027 224 Q HN 0.336 nan 8.270 nan 0.000 0.513 225 F N 1.363 121.241 119.950 -0.121 0.000 2.434 225 F HA 0.496 5.023 4.527 0.000 0.000 0.316 225 F C -0.209 175.568 175.800 -0.038 0.000 1.222 225 F CA -0.770 57.180 58.000 -0.084 0.000 1.207 225 F CB 0.659 39.605 39.000 -0.090 0.000 1.466 225 F HN -0.095 nan 8.300 nan 0.000 0.545 230 Y N 1.665 121.949 120.300 -0.027 0.000 2.544 230 Y HA 0.172 4.722 4.550 0.000 0.000 0.286 230 Y C 2.858 178.748 175.900 -0.017 0.000 1.141 230 Y CA 0.905 58.997 58.100 -0.013 0.000 1.299 230 Y CB 0.245 38.693 38.460 -0.020 0.000 1.030 230 Y HN 0.137 nan 8.280 nan 0.000 0.543 231 V N 0.123 120.090 119.914 0.089 0.000 2.237 231 V HA -0.323 3.797 4.120 0.000 0.000 0.245 231 V C 1.885 177.929 176.094 -0.083 0.000 1.046 231 V CA 2.192 64.493 62.300 0.002 0.000 1.007 231 V CB -0.507 31.311 31.823 -0.009 0.000 0.638 231 V HN 0.381 nan 8.190 nan 0.000 0.445 232 N N -1.191 117.454 118.700 -0.092 0.000 2.300 232 N HA -0.095 4.645 4.740 0.000 0.000 0.179 232 N C 1.645 177.017 175.510 -0.230 0.000 1.016 232 N CA 0.880 53.801 53.050 -0.214 0.000 0.876 232 N CB -0.397 38.051 38.487 -0.065 0.000 0.979 232 N HN 0.624 nan 8.380 nan 0.000 0.432 233 Y N 1.183 121.358 120.300 -0.208 0.000 2.274 233 Y HA -0.176 4.374 4.550 0.000 0.000 0.290 233 Y C 1.974 177.752 175.900 -0.202 0.000 1.145 233 Y CA 1.558 59.540 58.100 -0.197 0.000 1.203 233 Y CB -0.226 38.135 38.460 -0.165 0.000 0.984 233 Y HN 0.039 nan 8.280 nan 0.000 0.533 234 D N -0.261 120.029 120.400 -0.184 0.000 2.137 234 D HA -0.144 4.496 4.640 0.000 0.000 0.202 234 D C 1.921 178.004 176.300 -0.362 0.000 0.970 234 D CA 1.207 55.055 54.000 -0.252 0.000 0.837 234 D CB -0.172 40.559 40.800 -0.115 0.000 0.981 234 D HN 0.178 nan 8.370 nan 0.000 0.475 235 K N -1.305 118.843 120.400 -0.420 0.000 2.486 235 K HA -0.027 4.293 4.320 0.000 0.000 0.194 235 K C 0.814 177.051 176.600 -0.606 0.000 1.033 235 K CA 0.576 56.558 56.287 -0.508 0.000 1.004 235 K CB 0.067 32.248 32.500 -0.532 0.000 0.798 235 K HN 0.423 nan 8.250 nan 0.000 0.495 236 H N -2.575 116.177 119.070 -0.530 0.000 2.735 236 H HA 0.064 4.620 4.556 0.000 0.000 0.250 236 H C 1.517 176.469 175.328 -0.626 0.000 0.948 236 H CA 0.001 55.538 56.048 -0.851 0.000 1.137 236 H CB 0.988 29.763 29.762 -1.645 0.000 1.440 236 H HN -0.109 nan 8.280 nan 0.000 0.444 237 V N 0.183 119.803 119.914 -0.489 0.000 2.743 237 V HA 0.162 4.282 4.120 0.000 0.000 0.237 237 V C 2.219 178.089 176.094 -0.374 0.000 1.113 237 V CA 1.140 63.192 62.300 -0.413 0.000 1.141 237 V CB -0.059 31.363 31.823 -0.668 0.000 0.873 237 V HN 0.398 nan 8.190 nan 0.000 0.486 238 A N -0.259 122.248 122.820 -0.522 0.000 2.168 238 A HA -0.104 4.216 4.320 0.000 0.000 0.215 238 A C 2.123 179.527 177.584 -0.299 0.000 1.152 238 A CA 1.316 53.134 52.037 -0.365 0.000 0.716 238 A CB -0.365 18.443 19.000 -0.320 0.000 0.794 238 A HN 0.493 nan 8.150 nan 0.000 0.465 239 K N -1.235 118.921 120.400 -0.408 0.000 2.057 239 K HA -0.122 4.198 4.320 0.000 0.000 0.206 239 K C 0.820 177.132 176.600 -0.480 0.000 1.050 239 K CA 1.654 57.624 56.287 -0.528 0.000 0.935 239 K CB -0.232 31.760 32.500 -0.847 0.000 0.715 239 K HN 0.674 nan 8.250 nan 0.000 0.439 240 Y N 0.143 120.370 120.300 -0.122 0.000 2.461 240 Y HA 0.141 4.691 4.550 0.000 0.000 0.277 240 Y C 1.194 177.035 175.900 -0.099 0.000 1.182 240 Y CA 0.041 58.092 58.100 -0.081 0.000 1.276 240 Y CB 0.042 38.471 38.460 -0.052 0.000 1.087 240 Y HN -0.062 nan 8.280 nan 0.000 0.519 241 L N -0.422 120.776 121.223 -0.041 0.000 2.599 241 L HA 0.012 4.352 4.340 0.000 0.000 0.230 241 L C 1.576 178.404 176.870 -0.070 0.000 1.141 241 L CA 0.817 55.608 54.840 -0.081 0.000 0.877 241 L CB -0.040 41.948 42.059 -0.120 0.000 1.009 241 L HN 0.189 nan 8.230 nan 0.000 0.447 242 K N 0.489 120.856 120.400 -0.056 0.000 2.262 242 K HA 0.095 4.415 4.320 0.000 0.000 0.200 242 K C 1.972 178.563 176.600 -0.015 0.000 1.058 242 K CA 0.662 56.922 56.287 -0.045 0.000 0.974 242 K CB 0.132 32.596 32.500 -0.061 0.000 0.910 242 K HN 0.242 nan 8.250 nan 0.000 0.484 243 I N -0.610 119.966 120.570 0.009 0.000 2.761 243 I HA 0.016 4.187 4.170 0.000 0.000 0.261 243 I C 0.229 176.377 176.117 0.051 0.000 1.198 243 I CA 0.173 61.496 61.300 0.037 0.000 1.482 243 I CB -0.038 38.004 38.000 0.070 0.000 1.100 243 I HN -0.141 nan 8.210 nan 0.000 0.445 244 L N 2.797 124.051 121.223 0.051 0.000 2.395 244 L HA 0.433 4.773 4.340 0.000 0.000 0.269 244 L C -1.904 175.002 176.870 0.059 0.000 1.133 244 L CA -1.643 53.236 54.840 0.065 0.000 0.812 244 L CB 0.019 42.109 42.059 0.052 0.000 1.125 244 L HN 0.006 nan 8.230 nan 0.000 0.452 245 P HA 0.085 nan 4.420 nan 0.000 0.272 245 P C -0.714 176.677 177.300 0.152 0.000 1.223 245 P CA -0.243 62.926 63.100 0.114 0.000 0.784 245 P CB 0.775 32.550 31.700 0.126 0.000 0.923 246 D N -0.896 119.573 120.400 0.116 0.000 2.349 246 D HA -0.002 4.638 4.640 0.000 0.000 0.215 246 D C 0.440 176.869 176.300 0.215 0.000 1.016 246 D CA 1.047 55.117 54.000 0.117 0.000 0.870 246 D CB 0.137 40.970 40.800 0.055 0.000 0.917 246 D HN 0.249 nan 8.370 nan 0.000 0.524 247 Q N 0.032 119.966 119.800 0.223 0.000 2.312 247 Q HA 0.250 4.590 4.340 0.000 0.000 0.263 247 Q C -0.897 175.226 176.000 0.204 0.000 0.995 247 Q CA -0.790 55.132 55.803 0.198 0.000 0.853 247 Q CB 1.782 30.580 28.738 0.099 0.000 1.300 247 Q HN 0.092 nan 8.270 nan 0.000 0.448 248 F N 3.022 122.915 119.950 -0.096 0.000 2.404 248 F HA 0.323 4.850 4.527 0.000 0.000 0.359 248 F C -0.559 175.087 175.800 -0.255 0.000 1.134 248 F CA -0.435 57.295 58.000 -0.449 0.000 1.160 248 F CB 0.267 38.864 39.000 -0.671 0.000 1.186 248 F HN 0.387 nan 8.300 nan 0.000 0.526 249 S N 4.063 119.360 115.700 -0.672 0.000 2.543 249 S HA 0.292 4.763 4.470 0.000 0.000 0.273 249 S C -0.113 174.219 174.600 -0.447 0.000 1.152 249 S CA -0.739 57.110 58.200 -0.585 0.000 0.910 249 S CB 0.619 63.681 63.200 -0.230 0.000 1.105 249 S HN 0.530 nan 8.310 nan 0.000 0.465 250 Y N 1.157 121.233 120.300 -0.373 0.000 2.293 250 Y HA -0.081 4.469 4.550 0.000 0.000 0.291 250 Y C 2.805 178.664 175.900 -0.069 0.000 1.137 250 Y CA 1.746 59.744 58.100 -0.171 0.000 1.202 250 Y CB -0.112 38.279 38.460 -0.115 0.000 0.990 250 Y HN 0.762 nan 8.280 nan 0.000 0.537 251 Q N 0.129 119.973 119.800 0.073 0.000 2.123 251 Q HA -0.053 4.287 4.340 0.000 0.000 0.199 251 Q C 2.303 178.322 176.000 0.032 0.000 0.966 251 Q CA 1.465 57.300 55.803 0.053 0.000 0.845 251 Q CB -0.380 28.378 28.738 0.032 0.000 0.907 251 Q HN 0.388 nan 8.270 nan 0.000 0.439 252 A N -0.123 122.700 122.820 0.006 0.000 1.930 252 A HA -0.083 4.237 4.320 0.000 0.000 0.217 252 A C 2.048 179.653 177.584 0.034 0.000 1.175 252 A CA 1.212 53.258 52.037 0.015 0.000 0.627 252 A CB -0.581 18.423 19.000 0.007 0.000 0.815 252 A HN 0.432 nan 8.150 nan 0.000 0.443 253 I N -0.712 119.878 120.570 0.032 0.000 2.252 253 I HA -0.232 3.938 4.170 0.000 0.000 0.245 253 I C 2.499 178.660 176.117 0.074 0.000 1.102 253 I CA 1.608 62.948 61.300 0.067 0.000 1.385 253 I CB -0.321 37.716 38.000 0.060 0.000 1.064 253 I HN 0.482 nan 8.210 nan 0.000 0.414 254 E N 1.093 121.340 120.200 0.078 0.000 2.070 254 E HA -0.292 4.058 4.350 0.000 0.000 0.197 254 E C 1.628 178.255 176.600 0.045 0.000 1.004 254 E CA 1.845 58.297 56.400 0.086 0.000 0.805 254 E CB 0.072 29.833 29.700 0.102 0.000 0.744 254 E HN 0.397 nan 8.360 nan 0.000 0.451 255 D N -0.425 119.993 120.400 0.029 0.000 2.178 255 D HA -0.117 4.524 4.640 0.000 0.000 0.202 255 D C 1.989 178.279 176.300 -0.016 0.000 0.974 255 D CA 0.772 54.772 54.000 -0.000 0.000 0.841 255 D CB -0.005 40.798 40.800 0.005 0.000 0.953 255 D HN 0.113 nan 8.370 nan 0.000 0.478 256 V N 0.463 120.384 119.914 0.011 0.000 2.358 256 V HA -0.169 3.952 4.120 0.000 0.000 0.246 256 V C 2.575 178.674 176.094 0.008 0.000 1.047 256 V CA 0.966 63.276 62.300 0.016 0.000 1.035 256 V CB -0.424 31.428 31.823 0.048 0.000 0.658 256 V HN 0.059 nan 8.190 nan 0.000 0.452 257 V N -0.117 119.813 119.914 0.028 0.000 2.548 257 V HA -0.183 3.937 4.120 0.000 0.000 0.249 257 V C 2.410 178.432 176.094 -0.120 0.000 1.055 257 V CA 1.896 64.222 62.300 0.044 0.000 1.065 257 V CB -0.655 31.252 31.823 0.141 0.000 0.681 257 V HN 0.479 nan 8.190 nan 0.000 0.462 258 K N 1.286 121.597 120.400 -0.149 0.000 2.057 258 K HA -0.092 4.228 4.320 0.000 0.000 0.207 258 K C 2.096 178.435 176.600 -0.436 0.000 1.049 258 K CA 1.654 57.745 56.287 -0.327 0.000 0.931 258 K CB -0.590 31.797 32.500 -0.189 0.000 0.714 258 K HN 0.398 nan 8.250 nan 0.000 0.440 259 A N 0.377 123.045 122.820 -0.255 0.000 1.969 259 A HA -0.154 4.166 4.320 0.000 0.000 0.218 259 A C 1.921 179.361 177.584 -0.241 0.000 1.169 259 A CA 2.002 53.909 52.037 -0.217 0.000 0.635 259 A CB -0.689 18.243 19.000 -0.112 0.000 0.810 259 A HN 0.501 nan 8.150 nan 0.000 0.445 260 D N -0.399 119.867 120.400 -0.224 0.000 2.183 260 D HA 0.068 4.708 4.640 0.000 0.000 0.203 260 D C 1.969 177.988 176.300 -0.468 0.000 0.969 260 D CA 1.267 55.157 54.000 -0.184 0.000 0.842 260 D CB -0.125 40.681 40.800 0.011 0.000 0.957 260 D HN 0.314 nan 8.370 nan 0.000 0.484 261 A N 0.226 122.504 122.820 -0.904 0.000 1.929 261 A HA -0.093 4.227 4.320 0.000 0.000 0.216 261 A C 2.064 179.070 177.584 -0.964 0.000 1.176 261 A CA 1.215 52.316 52.037 -1.560 0.000 0.628 261 A CB -0.470 17.584 19.000 -1.577 0.000 0.816 261 A HN 0.249 nan 8.150 nan 0.000 0.444 262 E N -0.162 119.577 120.200 -0.768 0.000 2.152 262 E HA -0.128 4.222 4.350 0.000 0.000 0.192 262 E C 1.896 178.368 176.600 -0.213 0.000 0.983 262 E CA 1.056 57.197 56.400 -0.432 0.000 0.818 262 E CB -0.069 29.411 29.700 -0.367 0.000 0.758 262 E HN 0.556 nan 8.360 nan 0.000 0.467 263 K N 0.456 120.731 120.400 -0.209 0.000 2.211 263 K HA -0.008 4.312 4.320 0.000 0.000 0.203 263 K C 1.099 177.672 176.600 -0.045 0.000 1.050 263 K CA 0.668 56.898 56.287 -0.095 0.000 0.945 263 K CB 0.141 32.602 32.500 -0.066 0.000 0.732 263 K HN 0.024 nan 8.250 nan 0.000 0.451 264 N N 0.869 119.526 118.700 -0.073 0.000 2.276 264 N HA -0.011 4.729 4.740 0.000 0.000 0.212 264 N C -0.091 175.461 175.510 0.071 0.000 1.127 264 N CA 0.549 53.632 53.050 0.055 0.000 0.834 264 N CB 1.061 39.668 38.487 0.201 0.000 1.014 264 N HN 0.167 nan 8.380 nan 0.000 0.491 265 T N -3.370 111.189 114.554 0.009 0.000 3.374 265 T HA 0.318 4.668 4.350 0.000 0.000 0.267 265 T C 1.172 175.870 174.700 -0.003 0.000 0.996 265 T CA -0.518 61.602 62.100 0.033 0.000 0.977 265 T CB 0.275 69.199 68.868 0.092 0.000 1.149 265 T HN -0.220 nan 8.240 nan 0.000 0.517 266 S N 3.077 118.773 115.700 -0.006 0.000 2.335 266 S HA -0.076 4.394 4.470 0.000 0.000 0.216 266 S C 1.546 176.118 174.600 -0.046 0.000 1.032 266 S CA 1.536 59.728 58.200 -0.014 0.000 1.000 266 S CB -0.410 62.794 63.200 0.006 0.000 0.928 266 S HN 0.933 nan 8.310 nan 0.000 0.434 267 N N 0.806 119.461 118.700 -0.076 0.000 2.455 267 N HA 0.238 4.978 4.740 0.000 0.000 0.258 267 N C 0.391 175.684 175.510 -0.362 0.000 1.158 267 N CA -0.124 52.850 53.050 -0.127 0.000 0.893 267 N CB 0.183 38.646 38.487 -0.039 0.000 1.173 267 N HN 0.121 nan 8.380 nan 0.000 0.503 268 N N 1.103 119.605 118.700 -0.329 0.000 2.782 268 N HA 0.017 4.757 4.740 0.000 0.000 0.244 268 N C -0.380 174.992 175.510 -0.231 0.000 1.029 268 N CA 0.451 53.217 53.050 -0.473 0.000 0.999 268 N CB 0.418 38.708 38.487 -0.328 0.000 1.634 268 N HN 0.276 nan 8.380 nan 0.000 0.478 269 E N 0.331 120.460 120.200 -0.118 0.000 2.586 269 E HA -0.210 4.140 4.350 0.000 0.000 0.259 269 E C 0.698 177.265 176.600 -0.055 0.000 1.107 269 E CA 0.949 57.310 56.400 -0.064 0.000 0.754 269 E CB -1.363 28.307 29.700 -0.049 0.000 1.335 269 E HN 0.580 nan 8.360 nan 0.000 0.411 270 M N -5.700 113.869 119.600 -0.051 0.000 2.010 270 M HA 0.337 4.817 4.480 0.000 0.000 0.371 270 M C 1.169 177.457 176.300 -0.021 0.000 0.831 270 M CA 0.784 56.067 55.300 -0.027 0.000 1.161 270 M CB 1.544 34.157 32.600 0.021 0.000 2.243 270 M HN 0.119 nan 8.290 nan 0.000 0.766 271 G N 1.809 110.618 108.800 0.014 0.000 2.421 271 G HA2 -0.030 3.930 3.960 0.000 0.000 0.188 271 G HA3 -0.030 3.930 3.960 0.000 0.000 0.188 271 G C 0.019 175.075 174.900 0.260 0.000 1.001 271 G CA -0.188 44.967 45.100 0.092 0.000 0.693 271 G HN 0.329 nan 8.290 nan 0.000 0.479 272 M N 1.240 120.969 119.600 0.213 0.000 2.226 272 M HA 0.356 4.836 4.480 0.000 0.000 0.324 272 M C 0.612 177.137 176.300 0.376 0.000 1.112 272 M CA 0.080 55.563 55.300 0.304 0.000 1.176 272 M CB 0.665 33.461 32.600 0.327 0.000 1.430 272 M HN 0.234 nan 8.290 nan 0.000 0.462 273 E N 1.031 121.509 120.200 0.462 0.000 2.354 273 E HA 0.015 4.365 4.350 0.000 0.000 0.269 273 E C 0.215 177.061 176.600 0.411 0.000 1.036 273 E CA -0.383 56.311 56.400 0.490 0.000 0.876 273 E CB 0.709 30.675 29.700 0.444 0.000 1.009 273 E HN 0.542 nan 8.360 nan 0.000 0.416 274 N N 2.746 121.644 118.700 0.329 0.000 2.309 274 N HA -0.170 4.570 4.740 0.000 0.000 0.182 274 N C 1.278 176.966 175.510 0.297 0.000 1.018 274 N CA 0.793 54.001 53.050 0.264 0.000 0.876 274 N CB -0.221 38.377 38.487 0.185 0.000 0.972 274 N HN 0.561 nan 8.380 nan 0.000 0.434 275 Y N 0.074 120.507 120.300 0.222 0.000 2.242 275 Y HA -0.140 4.410 4.550 0.000 0.000 0.291 275 Y C 2.122 178.152 175.900 0.215 0.000 1.137 275 Y CA 1.076 59.291 58.100 0.192 0.000 1.181 275 Y CB -0.215 38.356 38.460 0.185 0.000 0.989 275 Y HN -0.021 nan 8.280 nan 0.000 0.527 276 F N -1.132 118.983 119.950 0.275 0.000 2.234 276 F HA -0.151 4.376 4.527 0.000 0.000 0.296 276 F C 2.052 177.915 175.800 0.105 0.000 1.089 276 F CA 1.235 59.334 58.000 0.166 0.000 1.343 276 F CB -1.078 38.010 39.000 0.148 0.000 1.040 276 F HN 0.110 nan 8.300 nan 0.000 0.498 277 Y N 1.288 121.490 120.300 -0.163 0.000 2.181 277 Y HA -0.229 4.322 4.550 0.000 0.000 0.288 277 Y C 2.134 177.887 175.900 -0.246 0.000 1.146 277 Y CA 2.009 59.941 58.100 -0.280 0.000 1.164 277 Y CB -0.481 37.942 38.460 -0.063 0.000 0.982 277 Y HN 0.021 nan 8.280 nan 0.000 0.515 278 N N 0.310 118.981 118.700 -0.048 0.000 2.512 278 N HA -0.103 4.638 4.740 0.000 0.000 0.183 278 N C 1.219 176.614 175.510 -0.191 0.000 1.073 278 N CA 1.210 54.196 53.050 -0.107 0.000 0.911 278 N CB -0.031 38.423 38.487 -0.054 0.000 0.964 278 N HN 0.621 nan 8.380 nan 0.000 0.447 279 E N -0.154 119.901 120.200 -0.243 0.000 2.094 279 E HA 0.018 4.368 4.350 0.000 0.000 0.193 279 E C 1.391 177.841 176.600 -0.251 0.000 0.950 279 E CA 0.570 56.847 56.400 -0.205 0.000 0.842 279 E CB 0.156 29.780 29.700 -0.126 0.000 0.816 279 E HN 0.078 nan 8.360 nan 0.000 0.465 280 Q N 0.168 119.707 119.800 -0.434 0.000 2.274 280 Q HA 0.193 4.533 4.340 0.000 0.000 0.198 280 Q C 0.604 176.356 176.000 -0.414 0.000 0.955 280 Q CA 0.701 56.264 55.803 -0.400 0.000 0.859 280 Q CB 0.637 29.090 28.738 -0.474 0.000 0.956 280 Q HN 0.146 nan 8.270 nan 0.000 0.516 281 I N 0.855 121.032 120.570 -0.655 0.000 2.661 281 I HA 0.275 4.445 4.170 0.000 0.000 0.292 281 I C 0.537 176.137 176.117 -0.861 0.000 1.189 281 I CA -0.095 60.833 61.300 -0.619 0.000 1.123 281 I CB 0.532 38.159 38.000 -0.622 0.000 1.709 281 I HN -0.005 nan 8.210 nan 0.000 0.566 282 K N 1.895 122.001 120.400 -0.490 0.000 2.864 282 K HA 0.249 4.569 4.320 0.000 0.000 0.192 282 K C 0.280 176.788 176.600 -0.154 0.000 1.576 282 K CA 0.258 56.334 56.287 -0.352 0.000 1.283 282 K CB 0.791 33.119 32.500 -0.288 0.000 1.778 282 K HN 0.228 nan 8.250 nan 0.000 0.611 283 K N 3.052 123.375 120.400 -0.129 0.000 2.310 283 K HA 0.078 4.398 4.320 0.000 0.000 0.290 283 K C -1.133 175.448 176.600 -0.032 0.000 1.077 283 K CA 0.054 56.304 56.287 -0.062 0.000 0.922 283 K CB 0.529 32.997 32.500 -0.053 0.000 1.057 283 K HN 0.118 nan 8.250 nan 0.000 0.479 284 D N 3.180 123.578 120.400 -0.003 0.000 3.357 284 D HA -0.163 4.477 4.640 0.000 0.000 0.238 284 D C 0.274 176.610 176.300 0.060 0.000 1.126 284 D CA 0.478 54.495 54.000 0.028 0.000 0.984 284 D CB -0.468 40.349 40.800 0.029 0.000 0.925 284 D HN 0.434 nan 8.370 nan 0.000 0.414 285 L N 1.173 122.447 121.223 0.085 0.000 2.418 285 L HA -0.021 4.319 4.340 0.000 0.000 0.218 285 L C 2.379 179.382 176.870 0.222 0.000 1.125 285 L CA 0.943 55.894 54.840 0.185 0.000 0.835 285 L CB -0.054 42.118 42.059 0.189 0.000 0.953 285 L HN 0.090 nan 8.230 nan 0.000 0.454 286 K N 0.569 121.045 120.400 0.125 0.000 2.148 286 K HA -0.152 4.168 4.320 0.000 0.000 0.204 286 K C 1.974 178.591 176.600 0.029 0.000 1.050 286 K CA 1.223 57.553 56.287 0.071 0.000 0.942 286 K CB -0.048 32.481 32.500 0.047 0.000 0.724 286 K HN 0.349 nan 8.250 nan 0.000 0.446 287 K N 0.594 121.021 120.400 0.045 0.000 2.305 287 K HA -0.001 4.319 4.320 0.000 0.000 0.199 287 K C 1.555 178.177 176.600 0.037 0.000 1.047 287 K CA 0.824 57.128 56.287 0.028 0.000 0.976 287 K CB 0.022 32.544 32.500 0.037 0.000 0.765 287 K HN 0.018 nan 8.250 nan 0.000 0.474 288 L N 0.966 122.244 121.223 0.093 0.000 2.418 288 L HA 0.078 4.419 4.340 0.000 0.000 0.218 288 L C 0.763 177.602 176.870 -0.052 0.000 1.125 288 L CA -0.013 54.907 54.840 0.133 0.000 0.835 288 L CB -0.060 42.206 42.059 0.346 0.000 0.953 288 L HN 0.071 nan 8.230 nan 0.000 0.454 289 K N 1.005 121.289 120.400 -0.193 0.000 2.383 289 K HA -0.016 4.304 4.320 0.000 0.000 0.286 289 K C -0.143 176.259 176.600 -0.329 0.000 1.051 289 K CA 0.208 56.176 56.287 -0.532 0.000 0.974 289 K CB 0.067 32.260 32.500 -0.512 0.000 0.968 289 K HN -0.017 nan 8.250 nan 0.000 0.475 290 D N 2.441 122.629 120.400 -0.354 0.000 2.772 290 D HA -0.176 4.464 4.640 0.000 0.000 0.233 290 D C 0.019 176.216 176.300 -0.171 0.000 1.143 290 D CA 1.290 55.148 54.000 -0.237 0.000 0.700 290 D CB -1.273 39.408 40.800 -0.199 0.000 1.076 290 D HN 0.523 nan 8.370 nan 0.000 0.430 291 S N -0.973 114.643 115.700 -0.140 0.000 2.406 291 S HA -0.031 4.440 4.470 0.000 0.000 0.224 291 S C 1.378 175.933 174.600 -0.074 0.000 1.030 291 S CA 0.510 58.669 58.200 -0.068 0.000 0.958 291 S CB 0.229 63.452 63.200 0.038 0.000 0.811 291 S HN 0.393 nan 8.310 nan 0.000 0.489 292 Q N 0.680 120.471 119.800 -0.015 0.000 2.225 292 Q HA 0.206 4.546 4.340 0.000 0.000 0.222 292 Q C 1.392 177.360 176.000 -0.053 0.000 0.887 292 Q CA -0.112 55.761 55.803 0.118 0.000 0.958 292 Q CB 0.228 29.112 28.738 0.244 0.000 1.058 292 Q HN 0.312 nan 8.270 nan 0.000 0.459 293 K N 0.134 120.438 120.400 -0.160 0.000 2.097 293 K HA -0.049 4.272 4.320 0.000 0.000 0.205 293 K C 1.172 177.671 176.600 -0.168 0.000 1.050 293 K CA 1.101 57.295 56.287 -0.155 0.000 0.938 293 K CB 0.276 32.681 32.500 -0.157 0.000 0.718 293 K HN 0.027 nan 8.250 nan 0.000 0.442 294 S N -0.227 115.313 115.700 -0.268 0.000 2.540 294 S HA 0.215 4.685 4.470 0.000 0.000 0.218 294 S C -0.222 174.250 174.600 -0.215 0.000 0.977 294 S CA -0.532 57.520 58.200 -0.247 0.000 0.918 294 S CB 0.163 63.202 63.200 -0.269 0.000 0.806 294 S HN 0.137 nan 8.310 nan 0.000 0.496 295 F N 2.420 122.312 119.950 -0.098 0.000 2.472 295 F HA 0.274 4.801 4.527 0.000 0.000 0.364 295 F C 0.987 176.619 175.800 -0.281 0.000 1.090 295 F CA -0.067 57.848 58.000 -0.141 0.000 1.188 295 F CB 0.749 39.681 39.000 -0.115 0.000 1.105 295 F HN -0.081 nan 8.300 nan 0.000 0.536 296 T N 3.699 118.242 114.554 -0.018 0.000 2.887 296 T HA 0.376 4.726 4.350 0.000 0.000 0.288 296 T C -0.210 174.455 174.700 -0.058 0.000 1.021 296 T CA -0.351 61.667 62.100 -0.137 0.000 1.000 296 T CB 0.801 69.649 68.868 -0.033 0.000 1.034 296 T HN 0.516 nan 8.240 nan 0.000 0.467 297 Y N 3.351 123.727 120.300 0.125 0.000 2.660 297 Y HA 0.348 4.898 4.550 0.000 0.000 0.254 297 Y C 1.564 177.544 175.900 0.133 0.000 1.176 297 Y CA -0.492 57.691 58.100 0.138 0.000 1.195 297 Y CB 0.317 38.845 38.460 0.114 0.000 1.190 297 Y HN 0.404 nan 8.280 nan 0.000 0.535 298 L N 0.252 121.586 121.223 0.184 0.000 2.068 298 L HA -0.049 4.292 4.340 0.000 0.000 0.204 298 L C 0.517 177.453 176.870 0.110 0.000 1.076 298 L CA 1.402 56.290 54.840 0.080 0.000 0.753 298 L CB -0.028 42.003 42.059 -0.047 0.000 0.910 298 L HN 0.039 nan 8.230 nan 0.000 0.439 299 K N 0.112 120.595 120.400 0.138 0.000 2.253 299 K HA 0.400 4.721 4.320 0.000 0.000 0.277 299 K C -0.664 176.092 176.600 0.259 0.000 1.053 299 K CA -0.016 56.352 56.287 0.135 0.000 0.892 299 K CB 1.688 34.230 32.500 0.070 0.000 1.102 299 K HN -0.104 nan 8.250 nan 0.000 0.469 300 S N 2.619 118.529 115.700 0.351 0.000 2.548 300 S HA 0.306 4.776 4.470 0.000 0.000 0.278 300 S C -2.424 172.388 174.600 0.353 0.000 1.150 300 S CA -1.135 57.279 58.200 0.357 0.000 0.907 300 S CB 1.269 64.711 63.200 0.404 0.000 1.108 300 S HN 0.391 nan 8.310 nan 0.000 0.459 301 P HA 0.084 nan 4.420 nan 0.000 0.245 301 P C 0.801 178.218 177.300 0.196 0.000 1.212 301 P CA 0.444 63.679 63.100 0.225 0.000 0.774 301 P CB 0.258 32.064 31.700 0.177 0.000 0.999 302 E N -0.053 120.177 120.200 0.050 0.000 2.204 302 E HA -0.170 4.180 4.350 0.000 0.000 0.194 302 E C 1.516 178.047 176.600 -0.115 0.000 0.989 302 E CA 1.059 57.331 56.400 -0.212 0.000 0.824 302 E CB -0.946 28.290 29.700 -0.773 0.000 0.756 302 E HN 0.247 nan 8.360 nan 0.000 0.477 303 Y N 0.351 120.796 120.300 0.241 0.000 2.224 303 Y HA -0.151 4.399 4.550 0.000 0.000 0.289 303 Y C 1.895 177.919 175.900 0.207 0.000 1.146 303 Y CA 1.807 60.138 58.100 0.385 0.000 1.182 303 Y CB -0.294 38.409 38.460 0.405 0.000 0.983 303 Y HN 0.193 nan 8.280 nan 0.000 0.524 304 N N -0.420 118.445 118.700 0.274 0.000 2.250 304 N HA -0.146 4.594 4.740 0.000 0.000 0.181 304 N C 1.117 176.597 175.510 -0.050 0.000 1.017 304 N CA 1.009 54.044 53.050 -0.026 0.000 0.866 304 N CB -0.088 38.308 38.487 -0.152 0.000 0.985 304 N HN 0.238 nan 8.380 nan 0.000 0.429 305 D N 1.013 121.509 120.400 0.159 0.000 2.144 305 D HA -0.120 4.520 4.640 0.000 0.000 0.199 305 D C 1.939 178.215 176.300 -0.040 0.000 0.984 305 D CA 0.561 54.645 54.000 0.140 0.000 0.834 305 D CB -0.307 40.533 40.800 0.067 0.000 0.955 305 D HN 0.135 nan 8.370 nan 0.000 0.465 306 L N 0.967 122.156 121.223 -0.056 0.000 2.079 306 L HA -0.196 4.144 4.340 0.000 0.000 0.210 306 L C 2.123 178.824 176.870 -0.282 0.000 1.081 306 L CA 1.698 56.470 54.840 -0.115 0.000 0.752 306 L CB -0.664 41.403 42.059 0.012 0.000 0.896 306 L HN -0.132 nan 8.230 nan 0.000 0.433 307 Q N -0.576 119.019 119.800 -0.342 0.000 2.167 307 Q HA -0.150 4.190 4.340 0.000 0.000 0.202 307 Q C 2.128 177.835 176.000 -0.488 0.000 0.970 307 Q CA 1.681 57.146 55.803 -0.564 0.000 0.855 307 Q CB -0.408 27.750 28.738 -0.966 0.000 0.911 307 Q HN 0.625 nan 8.270 nan 0.000 0.438 308 L N -1.151 119.877 121.223 -0.323 0.000 2.012 308 L HA -0.203 4.137 4.340 0.000 0.000 0.210 308 L C 2.191 178.828 176.870 -0.389 0.000 1.073 308 L CA 1.073 55.718 54.840 -0.326 0.000 0.748 308 L CB -0.494 41.222 42.059 -0.572 0.000 0.891 308 L HN 0.123 nan 8.230 nan 0.000 0.431 309 V N 0.106 119.776 119.914 -0.407 0.000 2.295 309 V HA -0.303 3.817 4.120 0.000 0.000 0.246 309 V C 2.361 177.979 176.094 -0.794 0.000 1.049 309 V CA 1.778 63.711 62.300 -0.612 0.000 1.024 309 V CB -0.402 30.965 31.823 -0.760 0.000 0.648 309 V HN 0.349 nan 8.190 nan 0.000 0.447 310 L N -0.304 120.562 121.223 -0.595 0.000 2.079 310 L HA -0.185 4.155 4.340 0.000 0.000 0.210 310 L C 2.587 179.405 176.870 -0.087 0.000 1.081 310 L CA 1.988 56.589 54.840 -0.399 0.000 0.752 310 L CB -1.207 40.572 42.059 -0.467 0.000 0.896 310 L HN 0.360 nan 8.230 nan 0.000 0.433 311 T N -1.461 113.039 114.554 -0.089 0.000 2.746 311 T HA -0.242 4.108 4.350 0.000 0.000 0.267 311 T C 1.881 176.636 174.700 0.092 0.000 1.039 311 T CA 1.313 63.443 62.100 0.049 0.000 1.142 311 T CB -0.176 68.765 68.868 0.120 0.000 0.866 311 T HN 0.166 nan 8.240 nan 0.000 0.444 312 Q N 0.089 119.928 119.800 0.066 0.000 2.119 312 Q HA 0.002 4.342 4.340 0.000 0.000 0.201 312 Q C 1.763 177.885 176.000 0.203 0.000 0.972 312 Q CA 1.311 57.201 55.803 0.146 0.000 0.847 312 Q CB -0.554 28.291 28.738 0.179 0.000 0.903 312 Q HN 0.438 nan 8.270 nan 0.000 0.433 313 F N -0.436 119.531 119.950 0.027 0.000 2.134 313 F HA -0.086 4.441 4.527 0.000 0.000 0.299 313 F C 2.641 178.453 175.800 0.020 0.000 1.097 313 F CA 1.270 59.281 58.000 0.019 0.000 1.264 313 F CB -1.331 37.666 39.000 -0.005 0.000 1.001 313 F HN 0.130 nan 8.300 nan 0.000 0.479 314 S N -0.370 115.431 115.700 0.168 0.000 2.402 314 S HA -0.147 4.323 4.470 0.000 0.000 0.229 314 S C 2.072 176.785 174.600 0.188 0.000 1.021 314 S CA 1.091 59.368 58.200 0.129 0.000 0.974 314 S CB -0.141 63.107 63.200 0.080 0.000 0.800 314 S HN 0.335 nan 8.310 nan 0.000 0.484 315 K N 0.436 120.935 120.400 0.165 0.000 2.103 315 K HA 0.103 4.423 4.320 0.000 0.000 0.204 315 K C 2.000 178.681 176.600 0.134 0.000 1.052 315 K CA 1.379 57.751 56.287 0.141 0.000 0.945 315 K CB -0.156 32.425 32.500 0.135 0.000 0.722 315 K HN 0.263 nan 8.250 nan 0.000 0.443 316 S N 0.609 116.403 115.700 0.158 0.000 2.558 316 S HA 0.066 4.536 4.470 0.000 0.000 0.217 316 S C -0.292 174.387 174.600 0.132 0.000 0.975 316 S CA 0.048 58.329 58.200 0.136 0.000 0.912 316 S CB 0.085 63.378 63.200 0.155 0.000 0.776 316 S HN 0.224 nan 8.310 nan 0.000 0.526 317 K N 1.037 121.538 120.400 0.169 0.000 3.393 317 K HA -0.124 4.196 4.320 0.000 0.000 0.272 317 K C -0.416 176.270 176.600 0.144 0.000 1.004 317 K CA 0.302 56.695 56.287 0.177 0.000 0.764 317 K CB -2.096 30.470 32.500 0.109 0.000 1.373 317 K HN 0.374 nan 8.250 nan 0.000 0.458 318 V N -1.333 118.669 119.914 0.146 0.000 2.713 318 V HA 0.434 4.554 4.120 0.000 0.000 0.307 318 V C 0.123 176.262 176.094 0.074 0.000 1.052 318 V CA -0.740 61.577 62.300 0.029 0.000 0.967 318 V CB 1.968 33.705 31.823 -0.143 0.000 1.019 318 V HN 0.444 nan 8.190 nan 0.000 0.459 319 N N 4.905 123.634 118.700 0.047 0.000 2.621 319 N HA 0.511 5.251 4.740 0.000 0.000 0.237 319 N C -2.853 172.742 175.510 0.142 0.000 0.997 319 N CA -1.665 51.479 53.050 0.157 0.000 0.918 319 N CB 1.768 40.357 38.487 0.170 0.000 1.122 319 N HN 0.634 nan 8.380 nan 0.000 0.510 320 P HA 0.284 nan 4.420 nan 0.000 0.286 320 P C -0.642 176.416 177.300 -0.403 0.000 1.261 320 P CA -0.424 62.499 63.100 -0.296 0.000 0.821 320 P CB 1.920 33.218 31.700 -0.669 0.000 1.013 321 I N 2.429 122.639 120.570 -0.600 0.000 2.437 321 I HA 0.423 4.593 4.170 0.000 0.000 0.298 321 I C -0.917 174.859 176.117 -0.569 0.000 0.984 321 I CA -0.990 59.880 61.300 -0.716 0.000 1.214 321 I CB 0.578 37.934 38.000 -1.074 0.000 1.365 321 I HN 0.115 nan 8.210 nan 0.000 0.469 322 F N 7.405 127.292 119.950 -0.105 0.000 2.426 322 F HA 0.494 5.021 4.527 0.000 0.000 0.348 322 F C -0.319 175.458 175.800 -0.038 0.000 1.124 322 F CA -0.489 57.519 58.000 0.014 0.000 1.008 322 F CB 1.306 40.319 39.000 0.021 0.000 1.139 322 F HN 0.139 nan 8.300 nan 0.000 0.452 323 I N 4.730 125.422 120.570 0.204 0.000 2.354 323 I HA 0.361 4.531 4.170 0.000 0.000 0.292 323 I C -0.473 175.725 176.117 0.134 0.000 0.989 323 I CA -0.209 61.183 61.300 0.153 0.000 1.188 323 I CB 1.298 39.484 38.000 0.310 0.000 1.342 323 I HN 0.388 nan 8.210 nan 0.000 0.457 324 I N 8.605 129.214 120.570 0.065 0.000 2.371 324 I HA 0.346 4.516 4.170 0.000 0.000 0.282 324 I C -2.385 173.804 176.117 0.121 0.000 1.031 324 I CA -1.852 59.467 61.300 0.033 0.000 1.180 324 I CB 0.988 38.965 38.000 -0.037 0.000 1.336 324 I HN 0.273 nan 8.210 nan 0.000 0.467 325 P HA 0.250 nan 4.420 nan 0.000 0.280 325 P C -2.431 174.949 177.300 0.133 0.000 1.244 325 P CA -1.289 61.866 63.100 0.093 0.000 0.784 325 P CB 0.249 31.911 31.700 -0.062 0.000 0.913 326 P HA 0.167 nan 4.420 nan 0.000 0.281 326 P C -0.808 176.439 177.300 -0.087 0.000 1.281 326 P CA -0.303 62.849 63.100 0.086 0.000 0.811 326 P CB 0.734 32.480 31.700 0.077 0.000 1.154 327 V N -0.237 119.517 119.914 -0.267 0.000 2.973 327 V HA 0.296 4.416 4.120 0.000 0.000 0.314 327 V C 0.911 176.968 176.094 -0.061 0.000 1.066 327 V CA -1.023 61.172 62.300 -0.175 0.000 1.021 327 V CB 0.443 32.139 31.823 -0.211 0.000 1.076 327 V HN 0.548 nan 8.190 nan 0.000 0.462 328 N N 1.650 120.371 118.700 0.034 0.000 2.452 328 N HA 0.025 4.765 4.740 0.000 0.000 0.266 328 N C 0.823 176.405 175.510 0.119 0.000 1.209 328 N CA 0.316 53.420 53.050 0.089 0.000 0.929 328 N CB 0.804 39.371 38.487 0.134 0.000 1.063 328 N HN 0.753 nan 8.380 nan 0.000 0.472 329 K N 3.226 123.657 120.400 0.053 0.000 2.148 329 K HA -0.059 4.261 4.320 0.000 0.000 0.204 329 K C 1.217 177.856 176.600 0.065 0.000 1.050 329 K CA 1.106 57.411 56.287 0.031 0.000 0.942 329 K CB 0.232 32.729 32.500 -0.006 0.000 0.724 329 K HN 0.454 nan 8.250 nan 0.000 0.446 330 K N -0.507 119.951 120.400 0.097 0.000 2.288 330 K HA -0.131 4.189 4.320 0.000 0.000 0.201 330 K C 1.690 178.415 176.600 0.209 0.000 1.048 330 K CA 0.791 57.149 56.287 0.119 0.000 0.956 330 K CB -0.016 32.540 32.500 0.093 0.000 0.746 330 K HN 0.404 nan 8.250 nan 0.000 0.461 331 W N 1.787 123.122 121.300 0.058 0.000 2.481 331 W HA -0.111 4.550 4.660 0.000 0.000 0.293 331 W C 1.590 178.184 176.519 0.124 0.000 1.201 331 W CA 0.799 58.207 57.345 0.104 0.000 1.328 331 W CB 0.071 29.583 29.460 0.086 0.000 1.112 331 W HN -0.029 nan 8.180 nan 0.000 0.546 332 M N -0.207 119.411 119.600 0.030 0.000 2.630 332 M HA -0.003 4.477 4.480 0.000 0.000 0.254 332 M C 0.382 176.618 176.300 -0.107 0.000 1.092 332 M CA 1.647 56.888 55.300 -0.099 0.000 1.087 332 M CB -0.410 32.170 32.600 -0.033 0.000 1.453 332 M HN -0.311 nan 8.290 nan 0.000 0.509 333 D N -0.232 120.136 120.400 -0.054 0.000 2.324 333 D HA -0.022 4.618 4.640 0.000 0.000 0.212 333 D C 1.647 177.911 176.300 -0.060 0.000 0.984 333 D CA 0.797 54.770 54.000 -0.045 0.000 0.885 333 D CB -0.273 40.528 40.800 0.000 0.000 0.996 333 D HN 0.499 nan 8.370 nan 0.000 0.505 334 Y N 1.838 122.024 120.300 -0.191 0.000 2.109 334 Y HA -0.056 4.494 4.550 0.000 0.000 0.285 334 Y C 2.148 177.842 175.900 -0.344 0.000 1.131 334 Y CA 2.083 60.051 58.100 -0.219 0.000 1.121 334 Y CB -0.082 38.279 38.460 -0.165 0.000 0.987 334 Y HN -0.073 nan 8.280 nan 0.000 0.495 335 A N -0.782 121.739 122.820 -0.498 0.000 2.147 335 A HA 0.388 4.708 4.320 0.000 0.000 0.211 335 A C 1.359 178.723 177.584 -0.367 0.000 1.160 335 A CA 0.704 52.382 52.037 -0.598 0.000 0.781 335 A CB -0.786 17.568 19.000 -1.076 0.000 0.842 335 A HN 0.984 nan 8.150 nan 0.000 0.475 336 G N -1.050 107.569 108.800 -0.301 0.000 2.683 336 G HA2 -0.116 3.844 3.960 0.000 0.000 0.234 336 G HA3 -0.116 3.844 3.960 0.000 0.000 0.234 336 G C 0.198 175.016 174.900 -0.137 0.000 1.135 336 G CA 0.192 45.174 45.100 -0.197 0.000 0.975 336 G HN 0.742 nan 8.290 nan 0.000 0.511 337 L N -0.132 121.023 121.223 -0.112 0.000 2.609 337 L HA 0.543 4.883 4.340 0.000 0.000 0.230 337 L C 1.196 178.037 176.870 -0.048 0.000 1.087 337 L CA 0.238 55.040 54.840 -0.064 0.000 0.874 337 L CB 0.067 42.101 42.059 -0.042 0.000 1.114 337 L HN 0.488 nan 8.230 nan 0.000 0.488 338 R N 0.484 120.956 120.500 -0.047 0.000 1.527 338 R HA -0.148 4.192 4.340 0.000 0.000 0.409 338 R C 0.390 176.699 176.300 0.015 0.000 1.220 338 R CA 0.645 56.730 56.100 -0.025 0.000 0.785 338 R CB -1.100 29.181 30.300 -0.033 0.000 2.676 338 R HN 0.264 nan 8.270 nan 0.000 0.498 339 E N 2.127 122.335 120.200 0.013 0.000 2.158 339 E HA -0.096 4.254 4.350 0.000 0.000 0.191 339 E C 0.864 177.511 176.600 0.079 0.000 0.982 339 E CA 1.714 58.142 56.400 0.047 0.000 0.823 339 E CB 0.265 29.976 29.700 0.018 0.000 0.766 339 E HN 0.538 nan 8.360 nan 0.000 0.468 340 D N 0.191 120.614 120.400 0.037 0.000 2.234 340 D HA -0.100 4.540 4.640 0.000 0.000 0.205 340 D C 1.759 178.071 176.300 0.021 0.000 0.962 340 D CA 0.687 54.701 54.000 0.023 0.000 0.855 340 D CB -0.181 40.617 40.800 -0.004 0.000 0.951 340 D HN 0.275 nan 8.370 nan 0.000 0.500 341 M N 0.021 119.636 119.600 0.024 0.000 2.132 341 M HA -0.195 4.285 4.480 0.000 0.000 0.263 341 M C 2.055 178.388 176.300 0.054 0.000 1.065 341 M CA 1.304 56.610 55.300 0.010 0.000 1.122 341 M CB -0.676 31.914 32.600 -0.017 0.000 1.365 341 M HN 0.014 nan 8.290 nan 0.000 0.411 342 Y N 1.279 121.573 120.300 -0.010 0.000 2.181 342 Y HA -0.256 4.294 4.550 0.000 0.000 0.288 342 Y C 2.362 178.271 175.900 0.014 0.000 1.146 342 Y CA 1.819 59.941 58.100 0.036 0.000 1.164 342 Y CB -0.080 38.411 38.460 0.053 0.000 0.982 342 Y HN 0.325 nan 8.280 nan 0.000 0.515 343 Q N 0.125 119.955 119.800 0.050 0.000 2.224 343 Q HA -0.221 4.119 4.340 0.000 0.000 0.203 343 Q C 2.131 178.082 176.000 -0.082 0.000 0.970 343 Q CA 1.446 57.230 55.803 -0.032 0.000 0.865 343 Q CB -0.287 28.468 28.738 0.028 0.000 0.922 343 Q HN 0.650 nan 8.270 nan 0.000 0.445 344 Q N -0.350 119.408 119.800 -0.069 0.000 2.172 344 Q HA -0.083 4.257 4.340 0.000 0.000 0.200 344 Q C 1.463 177.395 176.000 -0.114 0.000 0.964 344 Q CA 1.313 57.065 55.803 -0.086 0.000 0.855 344 Q CB 0.332 29.021 28.738 -0.080 0.000 0.918 344 Q HN 0.308 nan 8.270 nan 0.000 0.444 345 T N -0.208 114.265 114.554 -0.136 0.000 2.812 345 T HA -0.068 4.283 4.350 0.000 0.000 0.264 345 T C 1.839 176.398 174.700 -0.234 0.000 1.042 345 T CA 1.060 63.066 62.100 -0.158 0.000 1.140 345 T CB -0.094 68.695 68.868 -0.133 0.000 0.870 345 T HN 0.065 nan 8.240 nan 0.000 0.445 346 V N 1.883 121.611 119.914 -0.310 0.000 2.343 346 V HA -0.171 3.949 4.120 0.000 0.000 0.247 346 V C 2.751 178.763 176.094 -0.137 0.000 1.051 346 V CA 1.482 63.615 62.300 -0.279 0.000 1.036 346 V CB -0.580 31.064 31.823 -0.299 0.000 0.654 346 V HN 0.389 nan 8.190 nan 0.000 0.451 347 Q N -0.072 119.675 119.800 -0.089 0.000 2.170 347 Q HA -0.202 4.138 4.340 0.000 0.000 0.203 347 Q C 2.185 178.218 176.000 0.055 0.000 0.976 347 Q CA 1.554 57.348 55.803 -0.015 0.000 0.858 347 Q CB -0.443 28.285 28.738 -0.016 0.000 0.907 347 Q HN 0.646 nan 8.270 nan 0.000 0.433 348 K N 0.490 120.902 120.400 0.019 0.000 2.057 348 K HA -0.054 4.266 4.320 0.000 0.000 0.206 348 K C 2.084 178.837 176.600 0.254 0.000 1.050 348 K CA 0.735 57.083 56.287 0.102 0.000 0.935 348 K CB -0.053 32.376 32.500 -0.119 0.000 0.715 348 K HN 0.106 nan 8.250 nan 0.000 0.439 349 I N 0.705 121.337 120.570 0.104 0.000 2.252 349 I HA -0.252 3.919 4.170 0.000 0.000 0.245 349 I C 2.488 178.599 176.117 -0.010 0.000 1.102 349 I CA 1.119 62.446 61.300 0.044 0.000 1.385 349 I CB -0.189 37.691 38.000 -0.200 0.000 1.064 349 I HN 0.137 nan 8.210 nan 0.000 0.414 350 R N -0.393 120.099 120.500 -0.013 0.000 2.120 350 R HA -0.219 4.121 4.340 0.000 0.000 0.234 350 R C 2.357 178.672 176.300 0.025 0.000 1.123 350 R CA 1.611 57.696 56.100 -0.025 0.000 0.975 350 R CB -0.472 29.822 30.300 -0.011 0.000 0.866 350 R HN 0.364 nan 8.270 nan 0.000 0.446 351 Y N 1.565 121.868 120.300 0.004 0.000 2.145 351 Y HA -0.268 4.282 4.550 0.000 0.000 0.286 351 Y C 2.551 178.388 175.900 -0.105 0.000 1.145 351 Y CA 1.802 59.919 58.100 0.029 0.000 1.148 351 Y CB -0.189 38.377 38.460 0.176 0.000 0.981 351 Y HN 0.035 nan 8.280 nan 0.000 0.507 352 Q N -0.153 119.558 119.800 -0.149 0.000 2.124 352 Q HA -0.179 4.161 4.340 0.000 0.000 0.202 352 Q C 2.062 177.718 176.000 -0.573 0.000 0.977 352 Q CA 1.819 57.177 55.803 -0.742 0.000 0.850 352 Q CB -0.148 28.238 28.738 -0.585 0.000 0.901 352 Q HN 0.597 nan 8.270 nan 0.000 0.429 353 L N -0.064 120.945 121.223 -0.356 0.000 2.007 353 L HA -0.137 4.203 4.340 0.000 0.000 0.205 353 L C 2.269 179.131 176.870 -0.013 0.000 1.073 353 L CA 1.324 56.009 54.840 -0.258 0.000 0.744 353 L CB -0.365 41.447 42.059 -0.412 0.000 0.898 353 L HN 0.168 nan 8.230 nan 0.000 0.435 354 E N -0.013 120.133 120.200 -0.090 0.000 2.150 354 E HA -0.169 4.181 4.350 0.000 0.000 0.193 354 E C 2.198 178.736 176.600 -0.103 0.000 0.985 354 E CA 1.373 57.741 56.400 -0.054 0.000 0.814 354 E CB -0.025 29.643 29.700 -0.053 0.000 0.752 354 E HN 0.497 nan 8.360 nan 0.000 0.466 355 S N 0.173 115.727 115.700 -0.244 0.000 2.515 355 S HA -0.089 4.381 4.470 0.000 0.000 0.231 355 S C 1.600 176.155 174.600 -0.076 0.000 0.987 355 S CA 0.570 58.617 58.200 -0.255 0.000 0.936 355 S CB 0.084 62.963 63.200 -0.534 0.000 0.766 355 S HN 0.212 nan 8.310 nan 0.000 0.528 356 Q N 0.171 119.973 119.800 0.003 0.000 2.217 356 Q HA 0.376 4.716 4.340 0.000 0.000 0.217 356 Q C 0.814 176.850 176.000 0.059 0.000 0.844 356 Q CA 0.223 56.090 55.803 0.106 0.000 0.957 356 Q CB 0.973 29.816 28.738 0.176 0.000 1.127 356 Q HN 0.711 nan 8.270 nan 0.000 0.503 357 G N 1.025 109.838 108.800 0.021 0.000 2.145 357 G HA2 -0.200 3.761 3.960 0.000 0.000 0.176 357 G HA3 -0.200 3.761 3.960 0.000 0.000 0.176 357 G C -0.493 174.328 174.900 -0.131 0.000 1.013 357 G CA -0.649 44.423 45.100 -0.047 0.000 0.689 357 G HN 0.211 nan 8.290 nan 0.000 0.506 358 F N 2.106 122.143 119.950 0.146 0.000 2.291 358 F HA 0.462 4.989 4.527 0.000 0.000 0.368 358 F C 1.589 177.434 175.800 0.075 0.000 1.085 358 F CA 0.118 58.214 58.000 0.160 0.000 1.165 358 F CB 1.356 40.366 39.000 0.016 0.000 1.429 358 F HN 0.120 nan 8.300 nan 0.000 0.503 359 T N -2.937 111.740 114.554 0.206 0.000 3.022 359 T HA 0.066 4.417 4.350 0.000 0.000 0.250 359 T C 0.588 175.347 174.700 0.100 0.000 1.060 359 T CA -0.104 62.062 62.100 0.110 0.000 1.013 359 T CB -0.223 68.680 68.868 0.057 0.000 0.982 359 T HN 0.135 nan 8.240 nan 0.000 0.508 360 N N 2.414 121.203 118.700 0.148 0.000 2.895 360 N HA 0.397 5.137 4.740 0.000 0.000 0.277 360 N C -1.030 174.505 175.510 0.043 0.000 1.185 360 N CA -0.085 52.978 53.050 0.023 0.000 1.106 360 N CB -0.173 38.257 38.487 -0.095 0.000 1.422 360 N HN 0.563 nan 8.380 nan 0.000 0.521 361 I N 0.250 120.827 120.570 0.011 0.000 2.418 361 I HA 0.413 4.583 4.170 0.000 0.000 0.287 361 I C -0.006 176.021 176.117 -0.150 0.000 1.008 361 I CA -1.153 60.146 61.300 -0.002 0.000 1.104 361 I CB 1.801 39.804 38.000 0.005 0.000 1.264 361 I HN 0.163 nan 8.210 nan 0.000 0.438 362 A N 4.303 126.973 122.820 -0.250 0.000 2.478 362 A HA 0.307 4.627 4.320 0.000 0.000 0.327 362 A C -0.481 176.634 177.584 -0.782 0.000 1.431 362 A CA -0.329 51.385 52.037 -0.539 0.000 1.014 362 A CB -0.122 18.553 19.000 -0.542 0.000 1.143 362 A HN 0.646 nan 8.150 nan 0.000 0.532 363 D N 2.202 122.241 120.400 -0.601 0.000 2.339 363 D HA 0.407 5.047 4.640 0.000 0.000 0.241 363 D C -0.450 175.600 176.300 -0.417 0.000 1.183 363 D CA -0.109 53.652 54.000 -0.399 0.000 0.859 363 D CB 0.157 40.849 40.800 -0.181 0.000 1.067 363 D HN 0.348 nan 8.370 nan 0.000 0.484 364 F N 0.974 120.965 119.950 0.069 0.000 2.683 364 F HA 0.077 4.604 4.527 0.000 0.000 0.306 364 F C 2.257 178.098 175.800 0.069 0.000 1.102 364 F CA -0.323 57.733 58.000 0.093 0.000 1.244 364 F CB -0.237 38.880 39.000 0.194 0.000 1.029 364 F HN 0.299 nan 8.300 nan 0.000 0.545 365 S N -0.656 115.155 115.700 0.185 0.000 2.481 365 S HA -0.111 4.359 4.470 0.000 0.000 0.231 365 S C 1.619 176.321 174.600 0.170 0.000 0.996 365 S CA 0.740 59.072 58.200 0.220 0.000 0.942 365 S CB -0.286 63.024 63.200 0.183 0.000 0.768 365 S HN 0.394 nan 8.310 nan 0.000 0.520 366 K N 0.653 121.109 120.400 0.092 0.000 2.379 366 K HA 0.139 4.459 4.320 0.000 0.000 0.194 366 K C -0.053 176.526 176.600 -0.036 0.000 1.031 366 K CA 0.597 56.906 56.287 0.036 0.000 1.037 366 K CB 0.088 32.601 32.500 0.023 0.000 0.824 366 K HN 0.304 nan 8.250 nan 0.000 0.516 367 D N 0.223 120.577 120.400 -0.077 0.000 2.434 367 D HA 0.029 4.669 4.640 0.000 0.000 0.232 367 D C 1.216 177.281 176.300 -0.392 0.000 1.166 367 D CA 0.068 53.864 54.000 -0.340 0.000 0.830 367 D CB 0.485 40.937 40.800 -0.581 0.000 0.960 367 D HN 0.220 nan 8.370 nan 0.000 0.497 368 G N 0.095 108.801 108.800 -0.158 0.000 2.650 368 G HA2 0.015 3.975 3.960 0.000 0.000 0.214 368 G HA3 0.015 3.975 3.960 0.000 0.000 0.214 368 G C 1.145 175.993 174.900 -0.087 0.000 1.136 368 G CA -0.001 45.042 45.100 -0.094 0.000 0.789 368 G HN 0.354 nan 8.290 nan 0.000 0.536 369 G N 0.173 108.902 108.800 -0.119 0.000 4.486 369 G HA2 0.501 4.461 3.960 0.000 0.000 0.306 369 G HA3 0.501 4.461 3.960 0.000 0.000 0.306 369 G C -0.316 174.517 174.900 -0.112 0.000 1.331 369 G CA -0.372 44.676 45.100 -0.087 0.000 1.113 369 G HN 0.331 nan 8.290 nan 0.000 0.594 370 E N 1.373 121.490 120.200 -0.138 0.000 2.248 370 E HA 0.309 4.659 4.350 0.000 0.000 0.267 370 E C -2.481 174.096 176.600 -0.039 0.000 0.877 370 E CA -1.932 54.403 56.400 -0.108 0.000 0.759 370 E CB 2.702 32.278 29.700 -0.207 0.000 1.182 370 E HN 0.104 nan 8.360 nan 0.000 0.418 371 P HA 0.017 nan 4.420 nan 0.000 0.268 371 P C -0.392 176.798 177.300 -0.184 0.000 1.204 371 P CA 0.174 63.060 63.100 -0.357 0.000 0.768 371 P CB 0.031 31.437 31.700 -0.490 0.000 0.842 372 F N -0.759 119.282 119.950 0.152 0.000 3.093 372 F HA -0.239 4.288 4.527 0.000 0.000 0.287 372 F C 0.838 176.814 175.800 0.293 0.000 0.882 372 F CA 0.035 58.153 58.000 0.196 0.000 1.063 372 F CB -2.755 36.279 39.000 0.057 0.000 1.097 372 F HN 0.241 nan 8.300 nan 0.000 0.604 373 F N -0.035 120.028 119.950 0.189 0.000 2.656 373 F HA 0.400 4.927 4.527 0.000 0.000 0.291 373 F C 1.133 176.946 175.800 0.022 0.000 1.122 373 F CA 0.178 58.231 58.000 0.087 0.000 1.427 373 F CB 0.370 39.375 39.000 0.008 0.000 1.125 373 F HN -0.012 nan 8.300 nan 0.000 0.583 374 M N 0.424 120.168 119.600 0.240 0.000 2.190 374 M HA 0.218 4.698 4.480 0.000 0.000 0.312 374 M C 0.649 177.026 176.300 0.128 0.000 0.990 374 M CA -0.157 55.196 55.300 0.089 0.000 0.927 374 M CB 1.626 34.276 32.600 0.084 0.000 1.571 374 M HN -0.103 nan 8.290 nan 0.000 0.427 375 K N 1.855 122.203 120.400 -0.086 0.000 2.098 375 K HA 0.007 4.327 4.320 0.000 0.000 0.203 375 K C 0.104 176.643 176.600 -0.101 0.000 1.051 375 K CA 1.185 57.349 56.287 -0.203 0.000 0.957 375 K CB 0.334 32.454 32.500 -0.634 0.000 0.738 375 K HN 0.772 nan 8.250 nan 0.000 0.447 376 D N -1.841 118.430 120.400 -0.215 0.000 2.560 376 D HA 0.031 4.671 4.640 0.000 0.000 0.277 376 D C 0.746 176.845 176.300 -0.336 0.000 1.194 376 D CA 0.107 53.843 54.000 -0.440 0.000 1.092 376 D CB 1.365 41.897 40.800 -0.446 0.000 1.169 376 D HN -0.084 nan 8.370 nan 0.000 0.607 377 T N -1.526 112.735 114.554 -0.488 0.000 3.014 377 T HA 0.036 4.386 4.350 0.000 0.000 0.263 377 T C 1.577 176.103 174.700 -0.290 0.000 1.078 377 T CA 1.331 63.227 62.100 -0.339 0.000 1.135 377 T CB -0.193 68.385 68.868 -0.483 0.000 0.895 377 T HN 0.414 nan 8.240 nan 0.000 0.480 378 I N -2.939 117.368 120.570 -0.438 0.000 4.774 378 I HA 0.441 4.612 4.170 0.000 0.000 0.330 378 I C -0.086 175.725 176.117 -0.510 0.000 1.287 378 I CA -0.711 60.312 61.300 -0.462 0.000 1.311 378 I CB 0.100 37.779 38.000 -0.535 0.000 1.315 378 I HN -0.002 nan 8.210 nan 0.000 0.459 379 H N 2.025 120.929 119.070 -0.277 0.000 2.467 379 H HA 0.572 5.128 4.556 0.000 0.000 0.331 379 H C -0.646 174.445 175.328 -0.395 0.000 1.120 379 H CA -0.889 54.958 56.048 -0.336 0.000 1.270 379 H CB 1.686 31.246 29.762 -0.337 0.000 1.466 379 H HN -0.032 nan 8.280 nan 0.000 0.504 380 L N 1.914 122.869 121.223 -0.448 0.000 2.485 380 L HA 0.302 4.642 4.340 0.000 0.000 0.275 380 L C 0.954 177.295 176.870 -0.882 0.000 1.207 380 L CA 1.012 55.400 54.840 -0.754 0.000 0.855 380 L CB 0.452 41.797 42.059 -1.189 0.000 1.114 380 L HN 0.909 nan 8.230 nan 0.000 0.485 381 G N 1.072 109.453 108.800 -0.698 0.000 2.742 381 G HA2 0.470 4.430 3.960 0.000 0.000 0.296 381 G HA3 0.470 4.430 3.960 0.000 0.000 0.296 381 G C -0.881 173.952 174.900 -0.112 0.000 1.436 381 G CA -0.333 44.490 45.100 -0.462 0.000 0.928 381 G HN 0.574 nan 8.290 nan 0.000 0.520 382 W N -0.364 121.029 121.300 0.155 0.000 2.282 382 W HA -0.281 4.379 4.660 0.000 0.000 0.302 382 W C 1.709 178.258 176.519 0.051 0.000 1.839 382 W CA 1.524 58.931 57.345 0.103 0.000 1.996 382 W CB -1.428 28.081 29.460 0.083 0.000 0.932 382 W HN 0.557 nan 8.180 nan 0.000 0.454 383 L N 1.312 122.704 121.223 0.281 0.000 2.395 383 L HA 0.103 4.443 4.340 0.000 0.000 0.218 383 L C 2.612 179.335 176.870 -0.245 0.000 1.130 383 L CA 2.138 57.048 54.840 0.117 0.000 0.826 383 L CB -1.259 40.936 42.059 0.227 0.000 0.941 383 L HN 0.392 nan 8.230 nan 0.000 0.451 384 G N -1.564 106.837 108.800 -0.665 0.000 2.422 384 G HA2 -0.265 3.695 3.960 0.000 0.000 0.218 384 G HA3 -0.265 3.695 3.960 0.000 0.000 0.218 384 G C 1.350 175.750 174.900 -0.833 0.000 1.140 384 G CA 0.178 44.325 45.100 -1.588 0.000 0.775 384 G HN 0.435 nan 8.290 nan 0.000 0.545 385 W N 0.287 121.361 121.300 -0.378 0.000 2.519 385 W HA 0.210 4.870 4.660 0.000 0.000 0.266 385 W C 2.315 178.839 176.519 0.008 0.000 1.253 385 W CA -0.313 56.910 57.345 -0.203 0.000 1.274 385 W CB 0.039 29.363 29.460 -0.227 0.000 1.114 385 W HN 0.115 nan 8.180 nan 0.000 0.596 386 L N -0.488 120.861 121.223 0.210 0.000 2.131 386 L HA -0.068 4.272 4.340 0.000 0.000 0.206 386 L C 2.628 179.651 176.870 0.254 0.000 1.087 386 L CA 1.174 56.185 54.840 0.286 0.000 0.767 386 L CB -0.970 41.248 42.059 0.265 0.000 0.917 386 L HN -0.067 nan 8.230 nan 0.000 0.441 387 A N -0.497 122.356 122.820 0.056 0.000 1.969 387 A HA -0.225 4.095 4.320 0.000 0.000 0.218 387 A C 2.153 179.726 177.584 -0.020 0.000 1.169 387 A CA 1.046 53.087 52.037 0.006 0.000 0.635 387 A CB -0.733 18.233 19.000 -0.056 0.000 0.810 387 A HN 0.395 nan 8.150 nan 0.000 0.445 388 F N 0.941 120.766 119.950 -0.208 0.000 2.095 388 F HA -0.212 4.316 4.527 0.000 0.000 0.298 388 F C 1.822 177.800 175.800 0.298 0.000 1.104 388 F CA 2.239 60.281 58.000 0.069 0.000 1.232 388 F CB -0.217 38.868 39.000 0.142 0.000 0.987 388 F HN 0.334 nan 8.300 nan 0.000 0.475 389 D N -0.330 120.393 120.400 0.537 0.000 2.219 389 D HA -0.131 4.509 4.640 0.000 0.000 0.205 389 D C 1.941 178.486 176.300 0.408 0.000 0.970 389 D CA 0.995 55.292 54.000 0.497 0.000 0.851 389 D CB -0.034 41.084 40.800 0.529 0.000 0.943 389 D HN 0.250 nan 8.370 nan 0.000 0.488 390 K N -0.607 119.991 120.400 0.331 0.000 2.365 390 K HA 0.067 4.387 4.320 0.000 0.000 0.199 390 K C 1.624 178.334 176.600 0.183 0.000 1.045 390 K CA 0.838 57.247 56.287 0.204 0.000 0.962 390 K CB 0.266 32.813 32.500 0.079 0.000 0.759 390 K HN 0.095 nan 8.250 nan 0.000 0.469 391 A N 0.051 122.988 122.820 0.194 0.000 1.963 391 A HA 0.056 4.376 4.320 0.000 0.000 0.207 391 A C 2.088 179.712 177.584 0.067 0.000 1.243 391 A CA 0.190 52.300 52.037 0.123 0.000 0.728 391 A CB 0.061 19.147 19.000 0.143 0.000 0.895 391 A HN 0.009 nan 8.150 nan 0.000 0.467 392 V N 0.421 120.345 119.914 0.016 0.000 2.379 392 V HA -0.143 3.977 4.120 0.000 0.000 0.243 392 V C 2.286 178.489 176.094 0.182 0.000 1.035 392 V CA 2.274 64.576 62.300 0.004 0.000 1.035 392 V CB -0.443 31.226 31.823 -0.256 0.000 0.673 392 V HN 0.606 nan 8.190 nan 0.000 0.457 393 D N 0.060 120.614 120.400 0.255 0.000 2.117 393 D HA -0.095 4.545 4.640 0.000 0.000 0.197 393 D C -0.456 175.972 176.300 0.213 0.000 0.987 393 D CA 1.476 55.651 54.000 0.293 0.000 0.829 393 D CB -0.964 40.055 40.800 0.366 0.000 0.961 393 D HN 0.325 nan 8.370 nan 0.000 0.460 394 P HA -0.026 nan 4.420 nan 0.000 0.221 394 P C 1.219 178.598 177.300 0.132 0.000 1.150 394 P CA 0.588 63.784 63.100 0.160 0.000 0.800 394 P CB -0.168 31.626 31.700 0.156 0.000 0.787 395 F N 0.336 120.283 119.950 -0.004 0.000 2.128 395 F HA -0.041 4.486 4.527 0.000 0.000 0.295 395 F C 1.698 177.441 175.800 -0.095 0.000 1.100 395 F CA 1.429 59.399 58.000 -0.049 0.000 1.260 395 F CB -0.683 38.273 39.000 -0.074 0.000 1.009 395 F HN -0.279 nan 8.300 nan 0.000 0.476 396 L N -0.580 120.498 121.223 -0.242 0.000 2.591 396 L HA -0.008 4.332 4.340 0.000 0.000 0.228 396 L C 2.137 178.806 176.870 -0.336 0.000 1.133 396 L CA 0.295 54.842 54.840 -0.489 0.000 0.880 396 L CB -0.496 41.131 42.059 -0.720 0.000 1.033 396 L HN 0.085 nan 8.230 nan 0.000 0.450 397 S N -0.233 115.387 115.700 -0.134 0.000 2.387 397 S HA -0.031 4.439 4.470 0.000 0.000 0.226 397 S C 0.539 175.102 174.600 -0.063 0.000 1.026 397 S CA 0.817 59.007 58.200 -0.016 0.000 0.972 397 S CB -0.111 63.119 63.200 0.050 0.000 0.814 397 S HN 0.481 nan 8.310 nan 0.000 0.477 398 N N 1.302 119.930 118.700 -0.121 0.000 2.342 398 N HA 0.403 5.143 4.740 0.000 0.000 0.293 398 N C -3.172 172.217 175.510 -0.202 0.000 1.026 398 N CA -1.496 51.483 53.050 -0.119 0.000 0.857 398 N CB 1.756 40.198 38.487 -0.074 0.000 1.256 398 N HN 0.002 nan 8.380 nan 0.000 0.484 399 P HA 0.233 nan 4.420 nan 0.000 0.287 399 P C -1.062 176.154 177.300 -0.140 0.000 1.294 399 P CA -0.267 62.724 63.100 -0.181 0.000 0.776 399 P CB 1.089 32.717 31.700 -0.120 0.000 0.889 400 T N 5.446 119.905 114.554 -0.159 0.000 2.824 400 T HA 0.470 4.820 4.350 0.000 0.000 0.282 400 T C -1.948 172.716 174.700 -0.061 0.000 0.993 400 T CA -1.116 60.930 62.100 -0.090 0.000 0.967 400 T CB 1.713 70.540 68.868 -0.067 0.000 0.960 400 T HN 0.266 nan 8.240 nan 0.000 0.441 401 P HA 0.488 nan 4.420 nan 0.000 0.275 401 P C -0.321 176.962 177.300 -0.029 0.000 1.310 401 P CA -0.125 62.955 63.100 -0.033 0.000 0.904 401 P CB 0.119 31.799 31.700 -0.033 0.000 1.381 402 A N 0.557 123.350 122.820 -0.045 0.000 2.435 402 A HA 0.122 4.442 4.320 0.000 0.000 0.686 402 A C -2.777 174.689 177.584 -0.195 0.000 0.138 402 A CA -0.888 51.111 52.037 -0.063 0.000 0.024 402 A CB -2.232 16.784 19.000 0.027 0.000 3.974 402 A HN 0.131 nan 8.150 nan 0.000 0.548 403 P HA 0.549 nan 4.420 nan 0.000 0.276 403 P C -0.037 176.839 177.300 -0.707 0.000 1.261 403 P CA -0.072 62.763 63.100 -0.442 0.000 0.800 403 P CB 0.376 31.828 31.700 -0.414 0.000 1.066 404 T N 1.390 115.642 114.554 -0.502 0.000 2.814 404 T HA 0.233 4.583 4.350 0.000 0.000 0.297 404 T C -0.039 174.260 174.700 -0.668 0.000 0.956 404 T CA 0.364 62.181 62.100 -0.472 0.000 1.123 404 T CB -0.379 68.322 68.868 -0.280 0.000 0.902 404 T HN 0.152 nan 8.240 nan 0.000 0.528 405 Y N 1.132 121.212 120.300 -0.367 0.000 2.374 405 Y HA 0.304 4.854 4.550 0.000 0.000 0.322 405 Y C 1.275 176.873 175.900 -0.503 0.000 1.275 405 Y CA -0.811 57.028 58.100 -0.436 0.000 1.307 405 Y CB 0.819 39.074 38.460 -0.342 0.000 1.282 405 Y HN 0.589 nan 8.280 nan 0.000 0.509 406 H N 2.660 121.774 119.070 0.073 0.000 2.418 406 H HA 0.275 4.831 4.556 0.000 0.000 0.238 406 H C -0.945 174.419 175.328 0.060 0.000 1.403 406 H CA -0.365 55.706 56.048 0.039 0.000 1.419 406 H CB 0.102 29.861 29.762 -0.005 0.000 1.463 406 H HN 0.439 nan 8.280 nan 0.000 0.515 407 L N 2.335 123.649 121.223 0.152 0.000 2.410 407 L HA 0.084 4.425 4.340 0.000 0.000 0.273 407 L C 1.000 177.939 176.870 0.115 0.000 1.144 407 L CA 0.257 55.181 54.840 0.140 0.000 0.863 407 L CB 0.422 42.559 42.059 0.129 0.000 1.140 407 L HN 0.460 nan 8.230 nan 0.000 0.463 408 N N 2.871 121.645 118.700 0.122 0.000 2.446 408 N HA 0.117 4.857 4.740 0.000 0.000 0.265 408 N C 0.243 175.736 175.510 -0.028 0.000 0.975 408 N CA -0.504 52.544 53.050 -0.002 0.000 0.928 408 N CB 1.060 39.456 38.487 -0.151 0.000 1.160 408 N HN 0.655 nan 8.380 nan 0.000 0.495 409 E N 2.003 122.203 120.200 -0.000 0.000 2.516 409 E HA -0.039 4.311 4.350 0.000 0.000 0.199 409 E C 0.927 177.536 176.600 0.016 0.000 1.069 409 E CA 0.424 56.895 56.400 0.119 0.000 0.876 409 E CB 0.330 30.108 29.700 0.130 0.000 0.843 409 E HN 0.531 nan 8.360 nan 0.000 0.530 410 R N -0.385 119.976 120.500 -0.231 0.000 2.307 410 R HA 0.028 4.368 4.340 0.000 0.000 0.199 410 R C 1.033 177.089 176.300 -0.407 0.000 1.000 410 R CA 0.433 56.343 56.100 -0.317 0.000 1.023 410 R CB 0.090 30.129 30.300 -0.434 0.000 0.908 410 R HN 0.198 nan 8.270 nan 0.000 0.473 411 F N -1.247 118.530 119.950 -0.288 0.000 2.797 411 F HA 0.071 4.598 4.527 0.000 0.000 0.302 411 F C 1.087 176.700 175.800 -0.312 0.000 1.130 411 F CA 0.277 58.009 58.000 -0.448 0.000 1.387 411 F CB 0.199 38.821 39.000 -0.630 0.000 1.107 411 F HN -0.038 nan 8.300 nan 0.000 0.577 412 F N -0.123 119.801 119.950 -0.043 0.000 2.776 412 F HA 0.024 4.551 4.527 0.000 0.000 0.300 412 F C 1.702 177.414 175.800 -0.146 0.000 1.116 412 F CA -0.392 57.478 58.000 -0.216 0.000 1.375 412 F CB -0.101 38.753 39.000 -0.243 0.000 1.109 412 F HN -0.175 nan 8.300 nan 0.000 0.585 413 S N 0.107 115.889 115.700 0.138 0.000 2.614 413 S HA 0.132 4.602 4.470 0.000 0.000 0.265 413 S C 0.910 175.606 174.600 0.159 0.000 1.303 413 S CA -0.668 57.606 58.200 0.124 0.000 1.000 413 S CB 1.258 64.507 63.200 0.082 0.000 0.935 413 S HN 0.255 nan 8.310 nan 0.000 0.551 414 K N 0.358 120.837 120.400 0.132 0.000 2.365 414 K HA 0.043 4.363 4.320 0.000 0.000 0.197 414 K C 0.924 177.596 176.600 0.120 0.000 1.042 414 K CA 0.978 57.343 56.287 0.130 0.000 0.987 414 K CB -0.183 32.382 32.500 0.108 0.000 0.779 414 K HN 0.604 nan 8.250 nan 0.000 0.484 415 D N 0.543 121.013 120.400 0.117 0.000 2.103 415 D HA -0.183 4.457 4.640 0.000 0.000 0.199 415 D C 1.323 177.713 176.300 0.150 0.000 0.978 415 D CA 0.746 54.810 54.000 0.106 0.000 0.829 415 D CB -0.117 40.722 40.800 0.065 0.000 0.981 415 D HN 0.300 nan 8.370 nan 0.000 0.464 416 W N 1.855 123.147 121.300 -0.015 0.000 2.402 416 W HA -0.093 4.567 4.660 0.000 0.000 0.286 416 W C 1.918 178.451 176.519 0.024 0.000 1.221 416 W CA 1.226 58.568 57.345 -0.006 0.000 1.257 416 W CB -0.033 29.445 29.460 0.029 0.000 1.120 416 W HN -0.000 nan 8.180 nan 0.000 0.551 417 A N 0.693 123.534 122.820 0.035 0.000 1.940 417 A HA -0.242 4.079 4.320 0.000 0.000 0.219 417 A C 1.770 179.322 177.584 -0.054 0.000 1.176 417 A CA 2.655 54.702 52.037 0.017 0.000 0.631 417 A CB -1.239 17.860 19.000 0.166 0.000 0.814 417 A HN 0.357 nan 8.150 nan 0.000 0.446 418 T N -4.858 109.679 114.554 -0.027 0.000 3.134 418 T HA 0.284 4.634 4.350 0.000 0.000 0.260 418 T C 0.138 174.804 174.700 -0.056 0.000 1.027 418 T CA -0.419 61.669 62.100 -0.020 0.000 0.913 418 T CB -0.463 68.422 68.868 0.028 0.000 1.046 418 T HN 0.264 nan 8.240 nan 0.000 0.553 419 Y N 2.696 122.825 120.300 -0.284 0.000 2.346 419 Y HA 0.396 4.946 4.550 0.000 0.000 0.330 419 Y C -0.676 175.039 175.900 -0.307 0.000 1.178 419 Y CA -1.151 56.785 58.100 -0.273 0.000 1.331 419 Y CB 0.376 38.662 38.460 -0.290 0.000 1.253 419 Y HN 0.114 nan 8.280 nan 0.000 0.529 420 D N 4.052 123.900 120.400 -0.920 0.000 2.313 420 D HA 0.297 4.937 4.640 0.000 0.000 0.239 420 D C -0.074 175.548 176.300 -1.130 0.000 1.142 420 D CA 0.037 53.563 54.000 -0.789 0.000 0.847 420 D CB 0.988 41.505 40.800 -0.470 0.000 1.082 420 D HN 0.831 nan 8.370 nan 0.000 0.480 421 G N 2.408 110.810 108.800 -0.662 0.000 2.248 421 G HA2 0.295 4.255 3.960 0.000 0.000 0.260 421 G HA3 0.295 4.255 3.960 0.000 0.000 0.260 421 G C -0.300 174.457 174.900 -0.237 0.000 1.214 421 G CA 0.134 45.000 45.100 -0.390 0.000 0.979 421 G HN 0.407 nan 8.290 nan 0.000 0.454 422 D N 1.096 121.464 120.400 -0.054 0.000 2.654 422 D HA 0.345 4.985 4.640 0.000 0.000 0.231 422 D C 0.116 176.400 176.300 -0.027 0.000 1.239 422 D CA -0.480 53.506 54.000 -0.023 0.000 0.790 422 D CB 1.928 42.721 40.800 -0.013 0.000 1.480 422 D HN 0.251 nan 8.370 nan 0.000 0.442 423 V N 0.000 119.863 119.914 -0.085 0.000 2.409 423 V HA 0.000 4.120 4.120 0.000 0.000 0.244 423 V CA 0.000 62.251 62.300 -0.083 0.000 1.235 423 V CB 0.000 31.864 31.823 0.068 0.000 1.184 423 V HN 0.000 nan 8.190 nan 0.000 0.556