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 2c6j_1_A DATA FIRST_RESID 15 DATA SEQUENCE KcNDKRKRGE RDWDcPAEKD IcISDRRYQL cMKELTNLXX XXXXXXXXXI DATA SEQUENCE TFLKLNLKRK LMYDAAVEGD LLLKKNNYQY NKEFcKDIRW GLGDFGDIIM DATA SEQUENCE GTNMEGXXXX XXVENNLRSI FGTDEKAKQD RKQWWNESKE HIWRAMMFSL DATA SEQUENCE RSRLKEKFVW IcKKDVXXXX XPQIYRWIRE WGRDYMSELP KEQGKLNEKc DATA SEQUENCE ASKLYYNNMA IcMLPLcHDA cKSYDQWITR KKKQWDVLST KFSSVKKTXX DATA SEQUENCE XXXXNIATAY DILKQELNGF KEATFENEIN KRDNLYNHLc PcVV 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 15 K HA 0.000 nan 4.320 nan 0.000 0.191 15 K C 0.000 176.635 176.600 0.059 0.000 0.988 15 K CA 0.000 56.317 56.287 0.050 0.000 0.838 15 K CB 0.000 32.524 32.500 0.040 0.000 1.064 16 c N 2.376 121.016 118.600 0.067 0.000 2.281 16 c HA 0.460 5.030 4.570 -0.000 0.000 0.336 16 c C 0.034 174.162 174.090 0.063 0.000 1.217 16 c CA -0.859 55.515 56.329 0.076 0.000 1.730 16 c CB -1.208 41.361 42.510 0.098 0.000 2.338 16 c HN 0.462 nan 8.230 nan 0.000 0.521 17 N N 1.475 120.208 118.700 0.056 0.000 2.434 17 N HA 0.190 4.930 4.740 -0.000 0.000 0.266 17 N C -0.343 175.194 175.510 0.045 0.000 1.223 17 N CA -0.286 52.792 53.050 0.046 0.000 0.972 17 N CB 0.638 39.148 38.487 0.038 0.000 1.207 17 N HN 0.596 nan 8.380 nan 0.000 0.525 18 D N 1.442 121.864 120.400 0.037 0.000 2.450 18 D HA -0.019 4.621 4.640 -0.000 0.000 0.247 18 D C 0.327 176.641 176.300 0.023 0.000 1.162 18 D CA 0.484 54.503 54.000 0.032 0.000 0.879 18 D CB 0.811 41.624 40.800 0.022 0.000 1.163 18 D HN 0.068 nan 8.370 nan 0.000 0.472 19 K N 2.833 123.247 120.400 0.024 0.000 2.436 19 K HA 0.076 4.396 4.320 -0.000 0.000 0.275 19 K C 0.655 177.253 176.600 -0.003 0.000 0.999 19 K CA 0.054 56.349 56.287 0.014 0.000 0.980 19 K CB 0.910 33.422 32.500 0.020 0.000 0.919 19 K HN 0.242 nan 8.250 nan 0.000 0.484 20 R N 1.634 122.128 120.500 -0.011 0.000 2.459 20 R HA 0.116 4.456 4.340 -0.000 0.000 0.281 20 R C 0.270 176.555 176.300 -0.026 0.000 1.050 20 R CA -0.661 55.427 56.100 -0.020 0.000 1.055 20 R CB 0.865 31.150 30.300 -0.025 0.000 1.045 20 R HN 0.475 nan 8.270 nan 0.000 0.495 21 K N 2.398 122.782 120.400 -0.026 0.000 2.578 21 K HA -0.192 4.128 4.320 -0.000 0.000 0.279 21 K C 0.042 176.626 176.600 -0.028 0.000 0.983 21 K CA 0.537 56.809 56.287 -0.025 0.000 1.078 21 K CB 0.410 32.895 32.500 -0.024 0.000 0.852 21 K HN 0.482 nan 8.250 nan 0.000 0.490 22 R N 3.269 123.757 120.500 -0.019 0.000 2.435 22 R HA 0.009 4.349 4.340 -0.000 0.000 0.325 22 R C 0.479 176.765 176.300 -0.023 0.000 1.149 22 R CA 1.020 57.104 56.100 -0.026 0.000 0.995 22 R CB -0.419 29.881 30.300 -0.001 0.000 1.008 22 R HN 0.921 nan 8.270 nan 0.000 0.470 23 G N 2.991 111.772 108.800 -0.032 0.000 2.977 23 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.211 23 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.211 23 G C 0.683 175.575 174.900 -0.014 0.000 0.994 23 G CA -0.094 44.999 45.100 -0.012 0.000 0.795 23 G HN 0.573 nan 8.290 nan 0.000 0.518 24 E N 0.103 120.287 120.200 -0.027 0.000 2.110 24 E HA -0.011 4.339 4.350 -0.000 0.000 0.193 24 E C 0.839 177.422 176.600 -0.028 0.000 0.988 24 E CA 0.698 57.082 56.400 -0.026 0.000 0.804 24 E CB 0.060 29.741 29.700 -0.031 0.000 0.745 24 E HN 0.370 nan 8.360 nan 0.000 0.458 25 R N 0.837 121.308 120.500 -0.048 0.000 2.502 25 R HA 0.189 4.529 4.340 -0.000 0.000 0.300 25 R C -1.057 175.209 176.300 -0.056 0.000 0.984 25 R CA -0.646 55.418 56.100 -0.059 0.000 0.882 25 R CB 1.654 31.889 30.300 -0.108 0.000 1.180 25 R HN -0.058 nan 8.270 nan 0.000 0.444 26 D N 0.957 121.363 120.400 0.010 0.000 2.393 26 D HA 0.073 4.713 4.640 -0.000 0.000 0.246 26 D C 0.028 176.374 176.300 0.076 0.000 1.275 26 D CA -0.192 53.863 54.000 0.091 0.000 0.979 26 D CB 0.576 41.486 40.800 0.183 0.000 1.101 26 D HN 0.134 nan 8.370 nan 0.000 0.505 27 W N 0.033 121.360 121.300 0.044 0.000 1.959 27 W HA 0.147 4.806 4.660 -0.000 0.000 0.352 27 W C 0.371 176.892 176.519 0.003 0.000 1.348 27 W CA 0.518 57.891 57.345 0.047 0.000 1.411 27 W CB 0.065 29.629 29.460 0.174 0.000 1.318 27 W HN 0.221 nan 8.180 nan 0.000 0.669 28 D N -0.637 119.937 120.400 0.290 0.000 2.891 28 D HA 0.315 4.955 4.640 -0.000 0.000 0.224 28 D C -1.902 174.507 176.300 0.181 0.000 1.321 28 D CA -0.586 53.498 54.000 0.139 0.000 0.929 28 D CB 0.466 41.243 40.800 -0.037 0.000 1.551 28 D HN 0.300 nan 8.370 nan 0.000 0.574 29 c N 5.513 124.189 118.600 0.126 0.000 2.362 29 c HA 0.608 5.177 4.570 -0.000 0.000 0.309 29 c C -2.030 172.103 174.090 0.071 0.000 1.110 29 c CA -1.321 55.069 56.329 0.102 0.000 1.485 29 c CB -0.309 42.233 42.510 0.054 0.000 1.949 29 c HN 0.494 nan 8.230 nan 0.000 0.419 30 P HA 0.324 nan 4.420 nan 0.000 0.274 30 P C 0.815 178.141 177.300 0.042 0.000 1.256 30 P CA -0.247 62.891 63.100 0.063 0.000 0.795 30 P CB 0.675 32.426 31.700 0.084 0.000 1.038 31 A N 0.533 123.372 122.820 0.031 0.000 2.178 31 A HA -0.158 4.162 4.320 -0.000 0.000 0.218 31 A C 1.454 179.048 177.584 0.018 0.000 1.157 31 A CA 1.252 53.300 52.037 0.019 0.000 0.689 31 A CB -0.989 18.020 19.000 0.015 0.000 0.787 31 A HN 0.509 nan 8.150 nan 0.000 0.465 32 E N 0.387 120.604 120.200 0.029 0.000 2.515 32 E HA 0.040 4.390 4.350 -0.000 0.000 0.201 32 E C 0.417 177.028 176.600 0.019 0.000 1.071 32 E CA 0.416 56.833 56.400 0.028 0.000 0.880 32 E CB -0.637 29.089 29.700 0.043 0.000 0.828 32 E HN 0.685 nan 8.360 nan 0.000 0.540 33 K N -0.832 119.576 120.400 0.014 0.000 1.497 33 K HA -0.302 4.017 4.320 -0.000 0.000 0.694 33 K C 0.276 176.877 176.600 0.002 0.000 1.790 33 K CA 0.878 57.164 56.287 -0.001 0.000 1.194 33 K CB -0.785 31.707 32.500 -0.013 0.000 2.108 33 K HN 0.159 nan 8.250 nan 0.000 0.560 34 D N -0.594 119.794 120.400 -0.021 0.000 3.039 34 D HA -0.208 4.432 4.640 -0.000 0.000 0.222 34 D C -0.746 175.547 176.300 -0.011 0.000 1.179 34 D CA 2.155 56.138 54.000 -0.028 0.000 0.880 34 D CB -0.831 39.956 40.800 -0.021 0.000 1.115 34 D HN 0.712 nan 8.370 nan 0.000 0.416 35 I N -5.660 114.923 120.570 0.021 0.000 1.921 35 I HA 0.241 4.411 4.170 -0.000 0.000 0.318 35 I C -1.218 174.992 176.117 0.155 0.000 2.805 35 I CA -1.313 60.032 61.300 0.075 0.000 0.962 35 I CB 0.481 38.554 38.000 0.123 0.000 2.118 35 I HN -0.065 nan 8.210 nan 0.000 0.692 36 c N 2.275 121.011 118.600 0.227 0.000 2.456 36 c HA 0.935 5.505 4.570 -0.000 0.000 0.325 36 c C -0.239 174.189 174.090 0.563 0.000 1.217 36 c CA -0.310 56.206 56.329 0.312 0.000 1.687 36 c CB 0.553 43.178 42.510 0.192 0.000 2.270 36 c HN 0.593 nan 8.230 nan 0.000 0.499 37 I N 1.885 122.738 120.570 0.472 0.000 2.646 37 I HA 0.538 4.708 4.170 -0.000 0.000 0.299 37 I C 0.500 176.539 176.117 -0.130 0.000 1.036 37 I CA -0.155 61.259 61.300 0.190 0.000 1.074 37 I CB 1.591 39.778 38.000 0.311 0.000 1.258 37 I HN 0.701 nan 8.210 nan 0.000 0.430 38 S N 0.830 116.016 115.700 -0.856 0.000 2.632 38 S HA 0.272 4.741 4.470 -0.000 0.000 0.271 38 S C 0.497 174.808 174.600 -0.482 0.000 1.260 38 S CA -0.494 57.013 58.200 -1.155 0.000 1.010 38 S CB 1.243 63.448 63.200 -1.658 0.000 0.965 38 S HN 0.707 nan 8.310 nan 0.000 0.534 39 D N 0.001 120.143 120.400 -0.430 0.000 2.378 39 D HA -0.068 4.571 4.640 -0.000 0.000 0.227 39 D C 1.711 177.920 176.300 -0.151 0.000 1.012 39 D CA 0.520 54.385 54.000 -0.226 0.000 0.905 39 D CB -0.057 40.613 40.800 -0.218 0.000 0.895 39 D HN 0.637 nan 8.370 nan 0.000 0.532 40 R N -0.379 119.971 120.500 -0.250 0.000 2.153 40 R HA 0.018 4.358 4.340 -0.000 0.000 0.218 40 R C 1.893 178.113 176.300 -0.132 0.000 1.072 40 R CA 0.366 56.364 56.100 -0.170 0.000 0.990 40 R CB 0.120 30.302 30.300 -0.197 0.000 0.889 40 R HN -0.021 nan 8.270 nan 0.000 0.452 41 R N -0.328 120.072 120.500 -0.166 0.000 2.105 41 R HA -0.015 4.325 4.340 -0.000 0.000 0.214 41 R C 1.458 177.720 176.300 -0.064 0.000 1.091 41 R CA 0.967 56.983 56.100 -0.140 0.000 1.007 41 R CB -0.507 29.641 30.300 -0.253 0.000 0.912 41 R HN 0.225 nan 8.270 nan 0.000 0.450 42 Y N 1.299 121.524 120.300 -0.123 0.000 2.736 42 Y HA -0.110 4.440 4.550 -0.000 0.000 0.298 42 Y C 1.988 177.865 175.900 -0.038 0.000 1.156 42 Y CA 1.024 59.087 58.100 -0.062 0.000 1.384 42 Y CB 0.125 38.545 38.460 -0.066 0.000 0.976 42 Y HN 0.087 nan 8.280 nan 0.000 0.556 43 Q N -1.170 118.674 119.800 0.073 0.000 2.316 43 Q HA 0.094 4.433 4.340 -0.000 0.000 0.235 43 Q C 0.356 176.378 176.000 0.036 0.000 0.863 43 Q CA -0.295 55.539 55.803 0.050 0.000 0.939 43 Q CB 0.227 28.985 28.738 0.033 0.000 1.108 43 Q HN 0.261 nan 8.270 nan 0.000 0.522 44 L N 2.515 123.738 121.223 -0.001 0.000 2.771 44 L HA -0.093 4.247 4.340 -0.000 0.000 0.278 44 L C 0.009 176.926 176.870 0.079 0.000 1.175 44 L CA 0.222 55.049 54.840 -0.022 0.000 0.973 44 L CB -0.153 41.847 42.059 -0.098 0.000 1.286 44 L HN 0.242 nan 8.230 nan 0.000 0.481 45 c N 7.774 126.463 118.600 0.148 0.000 2.738 45 c HA 0.039 4.609 4.570 -0.000 0.000 0.390 45 c C 1.553 175.836 174.090 0.322 0.000 1.311 45 c CA -0.139 56.325 56.329 0.224 0.000 1.385 45 c CB -1.525 41.136 42.510 0.251 0.000 2.175 45 c HN 0.878 nan 8.230 nan 0.000 0.607 46 M N 3.905 123.642 119.600 0.229 0.000 2.356 46 M HA 0.065 4.545 4.480 -0.000 0.000 0.262 46 M C 2.029 178.417 176.300 0.147 0.000 1.097 46 M CA -0.154 55.281 55.300 0.225 0.000 0.991 46 M CB -0.336 32.371 32.600 0.178 0.000 1.450 46 M HN 0.711 nan 8.290 nan 0.000 0.495 47 K N 1.920 122.399 120.400 0.131 0.000 1.977 47 K HA -0.276 4.044 4.320 -0.000 0.000 0.231 47 K C 1.472 178.127 176.600 0.092 0.000 1.040 47 K CA 2.317 58.664 56.287 0.100 0.000 1.029 47 K CB -0.072 32.484 32.500 0.094 0.000 0.737 47 K HN 0.028 nan 8.250 nan 0.000 0.446 48 E N 0.623 120.886 120.200 0.105 0.000 2.236 48 E HA -0.216 4.134 4.350 -0.000 0.000 0.205 48 E C 1.869 178.512 176.600 0.071 0.000 1.028 48 E CA 1.552 58.014 56.400 0.104 0.000 0.827 48 E CB -0.235 29.553 29.700 0.147 0.000 0.735 48 E HN 0.401 nan 8.360 nan 0.000 0.470 49 L N -0.539 120.724 121.223 0.067 0.000 1.993 49 L HA -0.102 4.237 4.340 -0.000 0.000 0.206 49 L C 2.125 179.023 176.870 0.048 0.000 1.074 49 L CA 1.572 56.442 54.840 0.051 0.000 0.746 49 L CB -1.061 41.038 42.059 0.067 0.000 0.896 49 L HN 0.177 nan 8.230 nan 0.000 0.435 50 T N -3.030 111.558 114.554 0.057 0.000 3.699 50 T HA -0.100 4.250 4.350 -0.000 0.000 0.257 50 T C 0.778 175.503 174.700 0.042 0.000 1.155 50 T CA 1.012 63.140 62.100 0.047 0.000 0.987 50 T CB -0.807 68.091 68.868 0.050 0.000 1.028 50 T HN 0.490 nan 8.240 nan 0.000 0.583 51 N N -0.221 118.504 118.700 0.042 0.000 2.802 51 N HA 0.389 5.129 4.740 -0.000 0.000 0.254 51 N C 0.787 176.318 175.510 0.035 0.000 1.012 51 N CA 0.575 53.650 53.050 0.040 0.000 0.986 51 N CB 0.039 38.556 38.487 0.050 0.000 1.711 51 N HN 0.472 nan 8.380 nan 0.000 0.581 65 T N -1.475 113.119 114.554 0.066 0.000 2.851 65 T HA -0.049 4.301 4.350 -0.000 0.000 0.262 65 T C 2.023 176.760 174.700 0.063 0.000 1.043 65 T CA 2.359 64.484 62.100 0.042 0.000 1.140 65 T CB -0.607 68.289 68.868 0.047 0.000 0.872 65 T HN 1.885 nan 8.240 nan 0.000 0.446 66 F N 2.842 122.770 119.950 -0.038 0.000 2.141 66 F HA -0.140 4.387 4.527 -0.000 0.000 0.300 66 F C 1.776 177.543 175.800 -0.055 0.000 1.079 66 F CA 1.254 59.233 58.000 -0.036 0.000 1.264 66 F CB -0.660 38.324 39.000 -0.027 0.000 1.011 66 F HN 0.141 nan 8.300 nan 0.000 0.487 67 L N 0.464 121.771 121.223 0.140 0.000 1.971 67 L HA -0.300 4.040 4.340 -0.000 0.000 0.215 67 L C 2.577 179.312 176.870 -0.225 0.000 1.072 67 L CA 2.177 57.006 54.840 -0.018 0.000 0.758 67 L CB -1.047 41.028 42.059 0.027 0.000 0.889 67 L HN 0.078 nan 8.230 nan 0.000 0.433 68 K N 0.140 120.399 120.400 -0.234 0.000 2.103 68 K HA -0.199 4.120 4.320 -0.000 0.000 0.207 68 K C 2.132 178.552 176.600 -0.300 0.000 1.048 68 K CA 1.433 57.487 56.287 -0.388 0.000 0.930 68 K CB -0.404 31.836 32.500 -0.434 0.000 0.716 68 K HN 0.260 nan 8.250 nan 0.000 0.444 69 L N 1.241 122.327 121.223 -0.228 0.000 2.201 69 L HA -0.148 4.192 4.340 -0.000 0.000 0.212 69 L C 1.966 178.658 176.870 -0.296 0.000 1.105 69 L CA 1.288 56.015 54.840 -0.189 0.000 0.775 69 L CB -0.197 41.761 42.059 -0.168 0.000 0.913 69 L HN 0.131 nan 8.230 nan 0.000 0.440 70 N N -0.174 118.251 118.700 -0.460 0.000 2.173 70 N HA -0.219 4.521 4.740 -0.000 0.000 0.184 70 N C 1.906 177.260 175.510 -0.259 0.000 1.025 70 N CA 1.447 54.227 53.050 -0.448 0.000 0.852 70 N CB -0.249 37.892 38.487 -0.576 0.000 0.998 70 N HN 0.457 nan 8.380 nan 0.000 0.427 71 L N 0.731 121.813 121.223 -0.235 0.000 2.012 71 L HA -0.167 4.172 4.340 -0.000 0.000 0.210 71 L C 2.295 179.114 176.870 -0.086 0.000 1.073 71 L CA 1.607 56.346 54.840 -0.168 0.000 0.748 71 L CB -0.465 41.447 42.059 -0.244 0.000 0.891 71 L HN 0.192 nan 8.230 nan 0.000 0.431 72 K N 0.065 120.446 120.400 -0.032 0.000 2.020 72 K HA -0.314 4.005 4.320 -0.000 0.000 0.212 72 K C 2.424 178.995 176.600 -0.049 0.000 1.050 72 K CA 2.253 58.627 56.287 0.145 0.000 0.929 72 K CB -0.288 32.352 32.500 0.233 0.000 0.714 72 K HN 0.332 nan 8.250 nan 0.000 0.443 73 R N 0.383 120.780 120.500 -0.172 0.000 2.081 73 R HA -0.131 4.209 4.340 -0.000 0.000 0.235 73 R C 1.941 177.939 176.300 -0.503 0.000 1.131 73 R CA 1.536 57.417 56.100 -0.364 0.000 0.960 73 R CB 0.015 30.089 30.300 -0.377 0.000 0.856 73 R HN 0.072 nan 8.270 nan 0.000 0.436 74 K N 0.711 120.940 120.400 -0.286 0.000 2.032 74 K HA -0.186 4.134 4.320 -0.000 0.000 0.209 74 K C 2.085 178.602 176.600 -0.137 0.000 1.048 74 K CA 1.001 57.193 56.287 -0.159 0.000 0.927 74 K CB -0.706 31.761 32.500 -0.055 0.000 0.712 74 K HN 0.180 nan 8.250 nan 0.000 0.441 75 L N 1.501 122.652 121.223 -0.120 0.000 2.013 75 L HA -0.194 4.146 4.340 -0.000 0.000 0.212 75 L C 2.395 179.154 176.870 -0.183 0.000 1.073 75 L CA 1.681 56.436 54.840 -0.141 0.000 0.753 75 L CB -0.549 41.491 42.059 -0.032 0.000 0.890 75 L HN 0.170 nan 8.230 nan 0.000 0.432 76 M N -1.928 117.556 119.600 -0.194 0.000 2.073 76 M HA -0.278 4.202 4.480 -0.000 0.000 0.258 76 M C 2.376 178.642 176.300 -0.056 0.000 1.070 76 M CA 1.789 56.982 55.300 -0.178 0.000 1.103 76 M CB -1.533 30.910 32.600 -0.263 0.000 1.321 76 M HN 0.201 nan 8.290 nan 0.000 0.405 77 Y N 1.133 121.401 120.300 -0.053 0.000 2.193 77 Y HA -0.226 4.324 4.550 -0.000 0.000 0.285 77 Y C 2.362 178.267 175.900 0.008 0.000 1.166 77 Y CA 0.848 58.934 58.100 -0.024 0.000 1.181 77 Y CB -1.289 37.163 38.460 -0.015 0.000 0.976 77 Y HN 0.327 nan 8.280 nan 0.000 0.520 78 D N -0.756 119.721 120.400 0.127 0.000 2.110 78 D HA -0.057 4.583 4.640 -0.000 0.000 0.202 78 D C 2.358 178.758 176.300 0.166 0.000 0.975 78 D CA 1.344 55.416 54.000 0.119 0.000 0.839 78 D CB -0.577 40.236 40.800 0.023 0.000 0.996 78 D HN 0.219 nan 8.370 nan 0.000 0.464 79 A N 1.443 124.250 122.820 -0.022 0.000 1.873 79 A HA -0.164 4.156 4.320 -0.000 0.000 0.218 79 A C 2.338 180.062 177.584 0.233 0.000 1.193 79 A CA 2.847 54.979 52.037 0.157 0.000 0.629 79 A CB -1.035 17.959 19.000 -0.009 0.000 0.826 79 A HN 0.240 nan 8.150 nan 0.000 0.447 80 A N -0.751 122.160 122.820 0.151 0.000 1.873 80 A HA -0.118 4.202 4.320 -0.000 0.000 0.218 80 A C 2.272 179.981 177.584 0.208 0.000 1.193 80 A CA 2.233 54.378 52.037 0.180 0.000 0.629 80 A CB -1.171 17.925 19.000 0.159 0.000 0.826 80 A HN 0.521 nan 8.150 nan 0.000 0.447 81 V N -0.150 119.883 119.914 0.198 0.000 2.427 81 V HA -0.223 3.897 4.120 -0.000 0.000 0.248 81 V C 2.583 178.793 176.094 0.193 0.000 1.051 81 V CA 2.401 64.809 62.300 0.179 0.000 1.048 81 V CB -0.723 31.193 31.823 0.155 0.000 0.666 81 V HN 0.729 nan 8.190 nan 0.000 0.456 82 E N 1.074 121.418 120.200 0.241 0.000 2.038 82 E HA -0.161 4.188 4.350 -0.000 0.000 0.195 82 E C 2.236 178.953 176.600 0.194 0.000 1.000 82 E CA 1.829 58.366 56.400 0.228 0.000 0.803 82 E CB -0.959 28.929 29.700 0.314 0.000 0.750 82 E HN 0.453 nan 8.360 nan 0.000 0.448 83 G N 0.155 109.082 108.800 0.213 0.000 2.476 83 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.218 83 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.218 83 G C 1.539 176.589 174.900 0.249 0.000 1.164 83 G CA 1.199 46.420 45.100 0.201 0.000 0.768 83 G HN 0.473 nan 8.290 nan 0.000 0.560 84 D N -0.224 120.300 120.400 0.205 0.000 2.178 84 D HA -0.011 4.629 4.640 -0.000 0.000 0.202 84 D C 2.473 178.887 176.300 0.189 0.000 0.974 84 D CA 0.423 54.532 54.000 0.182 0.000 0.841 84 D CB -0.186 40.702 40.800 0.146 0.000 0.953 84 D HN 0.323 nan 8.370 nan 0.000 0.478 85 L N -0.150 121.176 121.223 0.171 0.000 2.179 85 L HA -0.019 4.321 4.340 -0.000 0.000 0.208 85 L C 2.385 179.338 176.870 0.138 0.000 1.096 85 L CA 0.380 55.303 54.840 0.138 0.000 0.779 85 L CB -0.277 41.851 42.059 0.115 0.000 0.922 85 L HN 0.203 nan 8.230 nan 0.000 0.443 86 L N -0.580 120.753 121.223 0.185 0.000 2.056 86 L HA -0.242 4.098 4.340 -0.000 0.000 0.207 86 L C 2.593 179.650 176.870 0.311 0.000 1.078 86 L CA 0.736 55.702 54.840 0.210 0.000 0.749 86 L CB -0.454 41.706 42.059 0.168 0.000 0.901 86 L HN 0.248 nan 8.230 nan 0.000 0.433 87 L N 0.581 122.051 121.223 0.412 0.000 1.990 87 L HA -0.284 4.056 4.340 -0.000 0.000 0.213 87 L C 2.608 179.496 176.870 0.030 0.000 1.072 87 L CA 1.996 56.974 54.840 0.230 0.000 0.755 87 L CB -0.673 41.481 42.059 0.158 0.000 0.889 87 L HN 0.156 nan 8.230 nan 0.000 0.432 88 K N -0.609 119.782 120.400 -0.015 0.000 2.057 88 K HA -0.250 4.070 4.320 -0.000 0.000 0.207 88 K C 2.354 178.780 176.600 -0.291 0.000 1.049 88 K CA 1.620 57.658 56.287 -0.414 0.000 0.931 88 K CB -0.243 32.191 32.500 -0.109 0.000 0.714 88 K HN 0.290 nan 8.250 nan 0.000 0.440 89 K N 0.900 121.252 120.400 -0.079 0.000 2.044 89 K HA -0.204 4.115 4.320 -0.000 0.000 0.210 89 K C 1.066 177.636 176.600 -0.050 0.000 1.049 89 K CA 1.862 58.124 56.287 -0.042 0.000 0.927 89 K CB -0.205 32.312 32.500 0.028 0.000 0.713 89 K HN 0.089 nan 8.250 nan 0.000 0.443 90 N N 1.223 119.921 118.700 -0.004 0.000 2.375 90 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 90 N C -0.953 174.517 175.510 -0.067 0.000 1.170 90 N CA 0.064 53.123 53.050 0.016 0.000 0.833 90 N CB -0.300 38.271 38.487 0.140 0.000 1.069 90 N HN 0.188 nan 8.380 nan 0.000 0.479 91 N N 0.006 118.587 118.700 -0.198 0.000 2.725 91 N HA -0.262 4.478 4.740 -0.000 0.000 0.251 91 N C -0.988 174.406 175.510 -0.194 0.000 1.031 91 N CA 0.661 53.551 53.050 -0.267 0.000 0.720 91 N CB -1.864 36.556 38.487 -0.111 0.000 0.930 91 N HN 0.420 nan 8.380 nan 0.000 0.543 92 Y N -2.846 117.431 120.300 -0.038 0.000 3.396 92 Y HA -0.383 4.167 4.550 -0.000 0.000 0.214 92 Y C 0.575 176.415 175.900 -0.100 0.000 1.203 92 Y CA 1.078 59.125 58.100 -0.088 0.000 1.401 92 Y CB -1.640 36.776 38.460 -0.073 0.000 1.409 92 Y HN 0.517 nan 8.280 nan 0.000 0.594 93 Q N -0.720 119.084 119.800 0.007 0.000 2.320 93 Q HA 0.321 4.660 4.340 -0.000 0.000 0.268 93 Q C -0.989 175.017 176.000 0.010 0.000 1.023 93 Q CA -1.219 54.591 55.803 0.012 0.000 0.744 93 Q CB 1.363 30.116 28.738 0.025 0.000 1.246 93 Q HN 0.247 nan 8.270 nan 0.000 0.462 94 Y N 4.872 125.057 120.300 -0.192 0.000 2.697 94 Y HA 0.099 4.649 4.550 -0.000 0.000 0.349 94 Y C -0.468 175.412 175.900 -0.033 0.000 1.120 94 Y CA 0.060 58.030 58.100 -0.217 0.000 1.468 94 Y CB -0.197 38.132 38.460 -0.217 0.000 1.182 94 Y HN 0.954 nan 8.280 nan 0.000 0.525 95 N N 2.132 120.894 118.700 0.104 0.000 3.364 95 N HA 0.224 4.964 4.740 -0.000 0.000 0.294 95 N C 0.211 175.781 175.510 0.100 0.000 1.562 95 N CA -1.025 52.032 53.050 0.012 0.000 0.862 95 N CB 1.066 39.578 38.487 0.042 0.000 1.691 95 N HN 0.201 nan 8.380 nan 0.000 0.572 96 K N 0.238 120.668 120.400 0.049 0.000 2.063 96 K HA -0.202 4.118 4.320 -0.000 0.000 0.208 96 K C 1.583 178.238 176.600 0.093 0.000 1.048 96 K CA 1.759 58.080 56.287 0.057 0.000 0.928 96 K CB -0.122 32.404 32.500 0.044 0.000 0.713 96 K HN 0.538 nan 8.250 nan 0.000 0.442 97 E N -0.364 119.914 120.200 0.130 0.000 2.031 97 E HA -0.211 4.138 4.350 -0.000 0.000 0.193 97 E C 1.869 178.566 176.600 0.160 0.000 0.994 97 E CA 1.247 57.737 56.400 0.150 0.000 0.800 97 E CB -0.191 29.598 29.700 0.148 0.000 0.752 97 E HN 0.277 nan 8.360 nan 0.000 0.447 98 F N 1.326 121.327 119.950 0.085 0.000 2.043 98 F HA -0.323 4.204 4.527 -0.000 0.000 0.297 98 F C 2.381 178.245 175.800 0.108 0.000 1.121 98 F CA 1.802 59.873 58.000 0.119 0.000 1.199 98 F CB -0.788 38.328 39.000 0.194 0.000 0.968 98 F HN 0.154 nan 8.300 nan 0.000 0.478 99 c N 1.428 120.082 118.600 0.090 0.000 2.398 99 c HA -0.207 4.363 4.570 -0.000 0.000 0.276 99 c C 2.787 176.737 174.090 -0.234 0.000 1.222 99 c CA 1.212 57.522 56.329 -0.032 0.000 1.746 99 c CB -1.077 41.485 42.510 0.088 0.000 2.039 99 c HN 0.431 nan 8.230 nan 0.000 0.470 100 K N 0.946 121.207 120.400 -0.231 0.000 2.044 100 K HA -0.151 4.168 4.320 -0.000 0.000 0.210 100 K C 1.424 177.456 176.600 -0.946 0.000 1.049 100 K CA 1.746 57.707 56.287 -0.544 0.000 0.927 100 K CB -0.817 31.633 32.500 -0.084 0.000 0.713 100 K HN 0.527 nan 8.250 nan 0.000 0.443 101 D N 0.834 121.019 120.400 -0.359 0.000 2.117 101 D HA -0.095 4.545 4.640 -0.000 0.000 0.198 101 D C 1.976 178.147 176.300 -0.215 0.000 0.982 101 D CA 0.548 54.462 54.000 -0.143 0.000 0.828 101 D CB -0.168 40.637 40.800 0.009 0.000 0.967 101 D HN 0.041 nan 8.370 nan 0.000 0.464 102 I N 0.860 121.240 120.570 -0.318 0.000 2.151 102 I HA -0.268 3.902 4.170 -0.000 0.000 0.243 102 I C 2.453 178.543 176.117 -0.044 0.000 1.080 102 I CA 1.108 62.307 61.300 -0.168 0.000 1.339 102 I CB -0.867 37.033 38.000 -0.166 0.000 1.039 102 I HN 0.078 nan 8.210 nan 0.000 0.409 103 R N 0.267 120.621 120.500 -0.242 0.000 2.073 103 R HA -0.202 4.138 4.340 -0.000 0.000 0.234 103 R C 2.473 178.734 176.300 -0.065 0.000 1.134 103 R CA 1.957 57.898 56.100 -0.266 0.000 0.952 103 R CB -0.419 29.496 30.300 -0.642 0.000 0.850 103 R HN 0.382 nan 8.270 nan 0.000 0.433 104 W N -0.282 121.071 121.300 0.088 0.000 2.335 104 W HA -0.061 4.599 4.660 -0.000 0.000 0.311 104 W C 2.350 178.893 176.519 0.039 0.000 1.213 104 W CA 0.316 57.715 57.345 0.089 0.000 1.274 104 W CB -0.639 28.848 29.460 0.045 0.000 1.148 104 W HN 0.319 nan 8.180 nan 0.000 0.498 105 G N 0.990 109.890 108.800 0.167 0.000 2.459 105 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.217 105 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.217 105 G C 1.392 176.236 174.900 -0.093 0.000 1.183 105 G CA 1.271 46.323 45.100 -0.080 0.000 0.776 105 G HN 0.163 nan 8.290 nan 0.000 0.552 106 L N 1.681 123.022 121.223 0.197 0.000 2.013 106 L HA 0.027 4.366 4.340 -0.000 0.000 0.212 106 L C 2.830 179.942 176.870 0.404 0.000 1.073 106 L CA 2.593 57.701 54.840 0.447 0.000 0.753 106 L CB -1.032 41.288 42.059 0.436 0.000 0.890 106 L HN 0.196 nan 8.230 nan 0.000 0.432 107 G N -1.260 107.711 108.800 0.284 0.000 2.459 107 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.217 107 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.217 107 G C 1.220 176.187 174.900 0.112 0.000 1.183 107 G CA 0.943 46.171 45.100 0.212 0.000 0.776 107 G HN 0.451 nan 8.290 nan 0.000 0.552 108 D N 0.288 120.772 120.400 0.141 0.000 2.133 108 D HA -0.103 4.537 4.640 -0.000 0.000 0.195 108 D C 2.172 178.515 176.300 0.072 0.000 0.997 108 D CA 0.658 54.713 54.000 0.092 0.000 0.840 108 D CB -0.474 40.367 40.800 0.069 0.000 0.947 108 D HN 0.455 nan 8.370 nan 0.000 0.452 109 F N 1.004 121.013 119.950 0.098 0.000 2.095 109 F HA -0.170 4.357 4.527 -0.000 0.000 0.298 109 F C 2.659 178.356 175.800 -0.172 0.000 1.104 109 F CA 0.914 58.964 58.000 0.083 0.000 1.232 109 F CB -0.557 38.593 39.000 0.251 0.000 0.987 109 F HN 0.052 nan 8.300 nan 0.000 0.475 110 G N -0.044 108.603 108.800 -0.255 0.000 2.514 110 G HA2 -0.332 3.627 3.960 -0.000 0.000 0.217 110 G HA3 -0.332 3.627 3.960 -0.000 0.000 0.217 110 G C 0.933 175.370 174.900 -0.771 0.000 1.198 110 G CA 1.549 45.779 45.100 -1.449 0.000 0.780 110 G HN 0.269 nan 8.290 nan 0.000 0.565 111 D N -0.125 120.033 120.400 -0.403 0.000 2.354 111 D HA -0.006 4.633 4.640 -0.000 0.000 0.216 111 D C 2.310 178.515 176.300 -0.159 0.000 0.970 111 D CA 0.291 54.139 54.000 -0.252 0.000 0.905 111 D CB 0.021 40.710 40.800 -0.186 0.000 0.903 111 D HN 0.403 nan 8.370 nan 0.000 0.508 112 I N -0.135 120.370 120.570 -0.110 0.000 2.400 112 I HA -0.141 4.029 4.170 -0.000 0.000 0.248 112 I C 1.807 177.909 176.117 -0.025 0.000 1.109 112 I CA 0.315 61.607 61.300 -0.014 0.000 1.425 112 I CB 0.135 38.197 38.000 0.103 0.000 1.094 112 I HN 0.030 nan 8.210 nan 0.000 0.425 113 I N 0.745 121.273 120.570 -0.069 0.000 2.162 113 I HA -0.220 3.949 4.170 -0.000 0.000 0.238 113 I C 2.360 178.469 176.117 -0.014 0.000 1.076 113 I CA 1.755 63.062 61.300 0.011 0.000 1.353 113 I CB -0.774 37.284 38.000 0.097 0.000 1.063 113 I HN 0.227 nan 8.210 nan 0.000 0.408 114 M N 0.341 119.859 119.600 -0.136 0.000 2.748 114 M HA 0.026 4.506 4.480 -0.000 0.000 0.241 114 M C 1.632 177.895 176.300 -0.060 0.000 1.080 114 M CA 0.826 56.084 55.300 -0.071 0.000 1.068 114 M CB -0.592 31.928 32.600 -0.134 0.000 1.536 114 M HN 0.507 nan 8.290 nan 0.000 0.540 115 G N 0.647 109.411 108.800 -0.059 0.000 2.413 115 G HA2 -0.363 3.596 3.960 -0.000 0.000 0.259 115 G HA3 -0.363 3.596 3.960 -0.000 0.000 0.259 115 G C 0.760 175.619 174.900 -0.069 0.000 1.003 115 G CA 1.127 46.198 45.100 -0.049 0.000 0.629 115 G HN 0.593 nan 8.290 nan 0.000 0.548 116 T N 0.912 115.410 114.554 -0.093 0.000 3.953 116 T HA 0.350 4.699 4.350 -0.000 0.000 0.236 116 T C 1.288 175.905 174.700 -0.139 0.000 0.861 116 T CA 0.511 62.545 62.100 -0.109 0.000 0.909 116 T CB -0.524 68.273 68.868 -0.117 0.000 1.240 116 T HN 0.823 nan 8.240 nan 0.000 0.683 117 N N 2.262 120.889 118.700 -0.121 0.000 2.370 117 N HA 0.307 5.046 4.740 -0.000 0.000 0.265 117 N C 1.005 176.422 175.510 -0.154 0.000 1.338 117 N CA 0.461 53.427 53.050 -0.141 0.000 0.913 117 N CB 0.152 38.588 38.487 -0.085 0.000 1.094 117 N HN 0.588 nan 8.380 nan 0.000 0.438 118 M N -3.769 115.755 119.600 -0.125 0.000 1.416 118 M HA 0.059 4.539 4.480 -0.000 0.000 0.191 118 M C -0.559 175.705 176.300 -0.059 0.000 0.863 118 M CA -0.430 54.804 55.300 -0.110 0.000 0.759 118 M CB -0.182 32.317 32.600 -0.168 0.000 1.738 118 M HN 0.272 nan 8.290 nan 0.000 0.682 119 E N 3.351 123.528 120.200 -0.039 0.000 2.533 119 E HA 0.339 4.689 4.350 -0.000 0.000 0.269 119 E C 0.287 176.901 176.600 0.024 0.000 1.234 119 E CA 0.938 57.370 56.400 0.053 0.000 1.086 119 E CB 0.067 29.866 29.700 0.165 0.000 1.016 119 E HN 0.417 nan 8.360 nan 0.000 0.479 128 E N -0.625 119.580 120.200 0.009 0.000 3.680 128 E HA -0.365 3.985 4.350 -0.000 0.000 0.309 128 E C 1.923 178.528 176.600 0.009 0.000 0.793 128 E CA 3.113 59.517 56.400 0.007 0.000 1.083 128 E CB -3.131 26.572 29.700 0.004 0.000 1.548 128 E HN 2.796 nan 8.360 nan 0.000 0.456 129 N N -0.885 117.823 118.700 0.014 0.000 2.309 129 N HA 0.032 4.771 4.740 -0.000 0.000 0.182 129 N C 2.198 177.717 175.510 0.016 0.000 1.018 129 N CA 2.542 55.601 53.050 0.015 0.000 0.876 129 N CB -1.206 37.293 38.487 0.019 0.000 0.972 129 N HN 1.697 nan 8.380 nan 0.000 0.434 130 N N -0.441 118.272 118.700 0.021 0.000 2.392 130 N HA 0.413 5.153 4.740 -0.000 0.000 0.177 130 N C 2.288 177.808 175.510 0.016 0.000 1.066 130 N CA 1.146 54.211 53.050 0.025 0.000 0.895 130 N CB -0.740 37.773 38.487 0.042 0.000 0.988 130 N HN 0.792 nan 8.380 nan 0.000 0.457 131 L N -0.546 120.684 121.223 0.011 0.000 2.217 131 L HA 0.397 4.737 4.340 -0.000 0.000 0.211 131 L C 2.849 179.719 176.870 -0.000 0.000 1.107 131 L CA 2.228 57.070 54.840 0.003 0.000 0.783 131 L CB -1.887 40.172 42.059 -0.000 0.000 0.919 131 L HN 0.854 nan 8.230 nan 0.000 0.442 132 R N -0.821 119.680 120.500 0.001 0.000 2.087 132 R HA 0.343 4.683 4.340 -0.000 0.000 0.213 132 R C 2.808 179.106 176.300 -0.003 0.000 1.137 132 R CA 2.063 58.163 56.100 -0.001 0.000 1.022 132 R CB -1.424 28.877 30.300 0.001 0.000 0.920 132 R HN 0.894 nan 8.270 nan 0.000 0.451 133 S N 1.150 116.851 115.700 0.000 0.000 2.380 133 S HA -0.008 4.462 4.470 -0.000 0.000 0.229 133 S C 2.416 177.007 174.600 -0.014 0.000 1.043 133 S CA 2.994 61.193 58.200 -0.003 0.000 1.038 133 S CB -1.006 62.196 63.200 0.004 0.000 0.872 133 S HN 1.237 nan 8.310 nan 0.000 0.456 134 I N -0.424 120.139 120.570 -0.013 0.000 3.001 134 I HA 0.406 4.575 4.170 -0.000 0.000 0.268 134 I C 2.504 178.604 176.117 -0.029 0.000 1.267 134 I CA 1.917 63.202 61.300 -0.025 0.000 1.472 134 I CB -2.271 35.724 38.000 -0.007 0.000 1.089 134 I HN 0.654 nan 8.210 nan 0.000 0.468 135 F N 0.545 120.483 119.950 -0.020 0.000 2.317 135 F HA 0.475 5.002 4.527 -0.000 0.000 0.290 135 F C 2.216 178.003 175.800 -0.021 0.000 1.075 135 F CA 0.604 58.593 58.000 -0.018 0.000 1.380 135 F CB -0.995 37.998 39.000 -0.012 0.000 1.093 135 F HN 0.407 nan 8.300 nan 0.000 0.524 136 G N -0.214 108.576 108.800 -0.017 0.000 3.352 136 G HA2 0.389 4.349 3.960 -0.000 0.000 0.236 136 G HA3 0.389 4.349 3.960 -0.000 0.000 0.236 136 G C 0.607 175.494 174.900 -0.021 0.000 1.324 136 G CA 1.136 46.228 45.100 -0.015 0.000 1.404 136 G HN 1.412 nan 8.290 nan 0.000 0.542 137 T N -3.471 111.062 114.554 -0.034 0.000 4.255 137 T HA 0.503 4.852 4.350 -0.000 0.000 0.316 137 T C 0.146 174.804 174.700 -0.070 0.000 0.884 137 T CA 1.039 63.108 62.100 -0.051 0.000 0.826 137 T CB -0.378 68.449 68.868 -0.068 0.000 1.094 137 T HN 0.756 nan 8.240 nan 0.000 0.665 138 D N 0.381 120.750 120.400 -0.051 0.000 2.639 138 D HA 0.612 5.251 4.640 -0.000 0.000 0.271 138 D C -0.479 175.805 176.300 -0.026 0.000 1.254 138 D CA -0.525 53.446 54.000 -0.049 0.000 0.810 138 D CB 0.530 41.296 40.800 -0.057 0.000 1.351 138 D HN 0.385 nan 8.370 nan 0.000 0.427 139 E N -0.832 119.358 120.200 -0.017 0.000 2.566 139 E HA 0.266 4.615 4.350 -0.000 0.000 0.272 139 E C 0.539 177.135 176.600 -0.008 0.000 1.229 139 E CA 1.006 57.401 56.400 -0.008 0.000 1.103 139 E CB 0.423 30.123 29.700 0.000 0.000 1.040 139 E HN 0.505 nan 8.360 nan 0.000 0.479 140 K N -0.930 119.467 120.400 -0.006 0.000 2.558 140 K HA 0.438 4.758 4.320 -0.000 0.000 0.215 140 K C -1.412 175.185 176.600 -0.005 0.000 1.298 140 K CA 0.494 56.777 56.287 -0.006 0.000 1.008 140 K CB 1.409 33.905 32.500 -0.007 0.000 1.073 140 K HN 0.436 nan 8.250 nan 0.000 0.606 141 A N 0.969 123.787 122.820 -0.003 0.000 2.540 141 A HA 0.570 4.889 4.320 -0.000 0.000 0.297 141 A C -1.111 176.474 177.584 0.001 0.000 1.056 141 A CA -0.294 51.742 52.037 -0.002 0.000 0.700 141 A CB 0.929 19.927 19.000 -0.003 0.000 1.280 141 A HN 0.207 nan 8.150 nan 0.000 0.398 142 K N 1.143 121.544 120.400 0.003 0.000 3.619 142 K HA -0.172 4.147 4.320 -0.000 0.000 0.275 142 K C -0.332 176.276 176.600 0.013 0.000 0.993 142 K CA 1.239 57.531 56.287 0.008 0.000 0.787 142 K CB -0.892 31.613 32.500 0.008 0.000 1.431 142 K HN 0.935 nan 8.250 nan 0.000 0.451 143 Q N 0.753 120.561 119.800 0.013 0.000 2.837 143 Q HA 0.184 4.523 4.340 -0.000 0.000 0.235 143 Q C -0.125 175.898 176.000 0.039 0.000 1.348 143 Q CA 0.219 56.035 55.803 0.021 0.000 0.990 143 Q CB 0.926 29.672 28.738 0.013 0.000 1.570 143 Q HN 0.310 nan 8.270 nan 0.000 0.575 144 D N 1.332 121.761 120.400 0.048 0.000 2.519 144 D HA -0.001 4.639 4.640 -0.000 0.000 0.238 144 D C 0.769 177.137 176.300 0.114 0.000 1.192 144 D CA -0.105 53.936 54.000 0.068 0.000 0.835 144 D CB 0.312 41.147 40.800 0.058 0.000 0.975 144 D HN 0.515 nan 8.370 nan 0.000 0.490 145 R N -0.053 120.522 120.500 0.126 0.000 2.293 145 R HA -0.122 4.217 4.340 -0.000 0.000 0.219 145 R C 1.874 178.352 176.300 0.296 0.000 1.091 145 R CA 0.536 56.765 56.100 0.215 0.000 1.004 145 R CB -0.280 30.118 30.300 0.162 0.000 0.865 145 R HN 0.125 nan 8.270 nan 0.000 0.469 146 K N 2.402 122.919 120.400 0.194 0.000 2.020 146 K HA -0.325 3.995 4.320 -0.000 0.000 0.212 146 K C 2.220 178.955 176.600 0.225 0.000 1.050 146 K CA 2.433 58.834 56.287 0.190 0.000 0.929 146 K CB -0.115 32.450 32.500 0.109 0.000 0.714 146 K HN 0.564 nan 8.250 nan 0.000 0.443 147 Q N -0.698 119.204 119.800 0.170 0.000 2.096 147 Q HA -0.215 4.125 4.340 -0.000 0.000 0.204 147 Q C 2.046 178.117 176.000 0.117 0.000 0.982 147 Q CA 1.792 57.668 55.803 0.122 0.000 0.850 147 Q CB -0.895 27.901 28.738 0.097 0.000 0.901 147 Q HN 0.528 nan 8.270 nan 0.000 0.422 148 W N 0.668 122.017 121.300 0.081 0.000 2.333 148 W HA -0.200 4.460 4.660 -0.000 0.000 0.316 148 W C 1.861 178.430 176.519 0.083 0.000 1.215 148 W CA 1.602 58.985 57.345 0.064 0.000 1.278 148 W CB -0.741 28.761 29.460 0.070 0.000 1.154 148 W HN 0.332 nan 8.180 nan 0.000 0.486 149 W N 1.526 122.753 121.300 -0.123 0.000 2.329 149 W HA -0.288 4.372 4.660 -0.000 0.000 0.324 149 W C 2.509 178.837 176.519 -0.318 0.000 1.222 149 W CA 2.713 59.854 57.345 -0.339 0.000 1.270 149 W CB -1.338 28.125 29.460 0.005 0.000 1.167 149 W HN -0.002 nan 8.180 nan 0.000 0.467 150 N N 0.220 118.955 118.700 0.058 0.000 2.242 150 N HA -0.279 4.460 4.740 -0.000 0.000 0.191 150 N C 1.665 176.991 175.510 -0.307 0.000 1.005 150 N CA 2.021 55.014 53.050 -0.095 0.000 0.877 150 N CB -0.376 38.151 38.487 0.066 0.000 0.983 150 N HN 0.493 nan 8.380 nan 0.000 0.439 151 E N -0.596 119.398 120.200 -0.343 0.000 1.997 151 E HA 0.017 4.366 4.350 -0.000 0.000 0.196 151 E C 0.169 176.477 176.600 -0.487 0.000 0.990 151 E CA 1.036 57.221 56.400 -0.358 0.000 0.845 151 E CB -0.090 29.408 29.700 -0.336 0.000 0.795 151 E HN 0.171 nan 8.360 nan 0.000 0.479 152 S N 1.116 116.393 115.700 -0.705 0.000 3.227 152 S HA 0.008 4.477 4.470 -0.000 0.000 0.249 152 S C 0.762 174.951 174.600 -0.685 0.000 1.322 152 S CA 0.089 57.913 58.200 -0.625 0.000 1.253 152 S CB -0.234 62.589 63.200 -0.629 0.000 1.076 152 S HN 0.270 nan 8.310 nan 0.000 0.471 153 K N 0.734 120.685 120.400 -0.750 0.000 2.308 153 K HA 0.202 4.521 4.320 -0.000 0.000 0.197 153 K C 1.584 177.952 176.600 -0.386 0.000 1.049 153 K CA 0.214 55.962 56.287 -0.898 0.000 0.991 153 K CB -0.047 31.470 32.500 -1.639 0.000 0.836 153 K HN 0.283 nan 8.250 nan 0.000 0.500 154 E N 0.267 120.320 120.200 -0.245 0.000 2.265 154 E HA -0.230 4.120 4.350 -0.000 0.000 0.196 154 E C 1.453 178.147 176.600 0.156 0.000 0.996 154 E CA 0.967 57.355 56.400 -0.020 0.000 0.832 154 E CB 0.058 29.738 29.700 -0.033 0.000 0.756 154 E HN 0.445 nan 8.360 nan 0.000 0.491 155 H N 0.111 119.132 119.070 -0.082 0.000 2.294 155 H HA 0.007 4.563 4.556 -0.000 0.000 0.306 155 H C 1.893 177.215 175.328 -0.011 0.000 1.065 155 H CA 1.273 57.292 56.048 -0.047 0.000 1.343 155 H CB -0.095 29.599 29.762 -0.113 0.000 1.396 155 H HN 0.115 nan 8.280 nan 0.000 0.506 156 I N -0.051 120.522 120.570 0.005 0.000 2.290 156 I HA -0.344 3.825 4.170 -0.000 0.000 0.253 156 I C 2.134 178.329 176.117 0.130 0.000 1.112 156 I CA 1.238 62.544 61.300 0.011 0.000 1.377 156 I CB -1.102 36.910 38.000 0.021 0.000 1.060 156 I HN 0.457 nan 8.210 nan 0.000 0.428 157 W N 2.467 123.761 121.300 -0.010 0.000 2.381 157 W HA -0.150 4.510 4.660 -0.000 0.000 0.321 157 W C 2.686 179.247 176.519 0.070 0.000 1.196 157 W CA 1.235 58.612 57.345 0.054 0.000 1.304 157 W CB -0.557 28.916 29.460 0.021 0.000 1.166 157 W HN -0.034 nan 8.180 nan 0.000 0.473 158 R N 0.655 121.138 120.500 -0.029 0.000 2.244 158 R HA -0.213 4.127 4.340 -0.000 0.000 0.252 158 R C 1.950 178.146 176.300 -0.173 0.000 1.177 158 R CA 1.550 57.544 56.100 -0.176 0.000 1.004 158 R CB -1.765 28.494 30.300 -0.068 0.000 0.873 158 R HN 0.391 nan 8.270 nan 0.000 0.469 159 A N 0.605 123.337 122.820 -0.145 0.000 1.930 159 A HA -0.036 4.284 4.320 -0.000 0.000 0.215 159 A C 2.233 179.843 177.584 0.044 0.000 1.176 159 A CA 0.886 52.873 52.037 -0.085 0.000 0.632 159 A CB -0.220 18.716 19.000 -0.107 0.000 0.819 159 A HN 0.178 nan 8.150 nan 0.000 0.445 160 M N -1.146 118.466 119.600 0.020 0.000 2.200 160 M HA -0.017 4.462 4.480 -0.000 0.000 0.265 160 M C 1.832 178.152 176.300 0.033 0.000 1.066 160 M CA 0.968 56.313 55.300 0.075 0.000 1.127 160 M CB -0.276 32.387 32.600 0.105 0.000 1.379 160 M HN 0.241 nan 8.290 nan 0.000 0.420 161 M N -0.641 118.885 119.600 -0.123 0.000 2.562 161 M HA -0.052 4.428 4.480 -0.000 0.000 0.257 161 M C 1.966 178.189 176.300 -0.127 0.000 1.099 161 M CA 0.944 56.178 55.300 -0.110 0.000 1.099 161 M CB -1.167 31.279 32.600 -0.256 0.000 1.427 161 M HN 0.223 nan 8.290 nan 0.000 0.489 162 F N 1.198 121.043 119.950 -0.176 0.000 2.043 162 F HA -0.317 4.210 4.527 -0.000 0.000 0.297 162 F C 2.687 178.398 175.800 -0.149 0.000 1.118 162 F CA 2.214 60.108 58.000 -0.175 0.000 1.202 162 F CB -0.825 38.101 39.000 -0.124 0.000 0.965 162 F HN 0.166 nan 8.300 nan 0.000 0.482 163 S N 0.746 116.215 115.700 -0.385 0.000 2.378 163 S HA -0.222 4.248 4.470 -0.000 0.000 0.221 163 S C 2.139 176.485 174.600 -0.423 0.000 1.037 163 S CA 1.548 59.489 58.200 -0.433 0.000 1.069 163 S CB -1.049 62.094 63.200 -0.094 0.000 1.006 163 S HN 0.476 nan 8.310 nan 0.000 0.423 164 L N 1.733 122.790 121.223 -0.277 0.000 2.010 164 L HA -0.179 4.161 4.340 -0.000 0.000 0.219 164 L C 2.569 179.219 176.870 -0.367 0.000 1.077 164 L CA 2.226 56.864 54.840 -0.336 0.000 0.773 164 L CB -1.291 40.537 42.059 -0.384 0.000 0.892 164 L HN 0.419 nan 8.230 nan 0.000 0.436 165 R N -0.334 119.884 120.500 -0.469 0.000 2.091 165 R HA -0.152 4.187 4.340 -0.000 0.000 0.238 165 R C 2.220 178.217 176.300 -0.506 0.000 1.136 165 R CA 1.805 57.505 56.100 -0.668 0.000 0.959 165 R CB -0.169 29.515 30.300 -1.027 0.000 0.856 165 R HN 0.647 nan 8.270 nan 0.000 0.437 166 S N -0.407 114.937 115.700 -0.593 0.000 2.660 166 S HA 0.028 4.498 4.470 -0.000 0.000 0.223 166 S C 1.333 175.720 174.600 -0.355 0.000 0.963 166 S CA 0.178 58.077 58.200 -0.502 0.000 0.932 166 S CB 0.062 62.800 63.200 -0.771 0.000 0.775 166 S HN 0.312 nan 8.310 nan 0.000 0.531 167 R N -0.039 120.270 120.500 -0.320 0.000 2.225 167 R HA 0.406 4.745 4.340 -0.000 0.000 0.194 167 R C 1.162 177.351 176.300 -0.184 0.000 0.949 167 R CA 0.244 56.197 56.100 -0.246 0.000 1.088 167 R CB -0.099 30.044 30.300 -0.262 0.000 1.106 167 R HN 0.356 nan 8.270 nan 0.000 0.566 168 L N 2.307 123.432 121.223 -0.163 0.000 2.688 168 L HA 0.118 4.457 4.340 -0.000 0.000 0.234 168 L C 0.863 177.698 176.870 -0.059 0.000 1.192 168 L CA 0.008 54.791 54.840 -0.094 0.000 0.984 168 L CB -0.164 41.867 42.059 -0.047 0.000 1.232 168 L HN 0.124 nan 8.230 nan 0.000 0.465 169 K N 0.912 121.252 120.400 -0.100 0.000 2.495 169 K HA -0.318 4.002 4.320 -0.000 0.000 0.209 169 K C 1.629 178.195 176.600 -0.056 0.000 0.969 169 K CA 2.416 58.647 56.287 -0.093 0.000 0.901 169 K CB -0.550 31.889 32.500 -0.101 0.000 1.111 169 K HN 0.519 nan 8.250 nan 0.000 0.506 170 E N 0.848 121.030 120.200 -0.031 0.000 2.372 170 E HA 0.017 4.367 4.350 -0.000 0.000 0.201 170 E C 1.071 177.675 176.600 0.007 0.000 0.938 170 E CA 0.445 56.840 56.400 -0.010 0.000 0.944 170 E CB 0.211 29.902 29.700 -0.014 0.000 0.937 170 E HN 0.253 nan 8.360 nan 0.000 0.495 171 K N 0.861 121.259 120.400 -0.003 0.000 2.525 171 K HA 0.185 4.505 4.320 -0.000 0.000 0.192 171 K C 0.172 176.764 176.600 -0.013 0.000 1.029 171 K CA -0.221 56.059 56.287 -0.011 0.000 1.029 171 K CB -0.598 31.886 32.500 -0.027 0.000 0.814 171 K HN 0.063 nan 8.250 nan 0.000 0.503 172 F N 0.658 120.522 119.950 -0.144 0.000 2.553 172 F HA 0.177 4.703 4.527 -0.000 0.000 0.356 172 F C 0.060 175.770 175.800 -0.149 0.000 1.142 172 F CA -0.145 57.735 58.000 -0.199 0.000 1.322 172 F CB 0.650 39.455 39.000 -0.324 0.000 1.126 172 F HN -0.206 nan 8.300 nan 0.000 0.599 173 V N 7.434 126.730 119.914 -1.030 0.000 2.671 173 V HA 0.193 4.313 4.120 -0.000 0.000 0.292 173 V C -1.466 174.282 176.094 -0.577 0.000 1.115 173 V CA -0.934 61.024 62.300 -0.569 0.000 0.918 173 V CB 0.534 32.224 31.823 -0.222 0.000 1.036 173 V HN 0.805 nan 8.190 nan 0.000 0.445 174 W N 7.251 128.398 121.300 -0.255 0.000 2.873 174 W HA 0.119 4.779 4.660 -0.000 0.000 0.393 174 W C 1.412 177.911 176.519 -0.034 0.000 1.283 174 W CA 0.383 57.723 57.345 -0.009 0.000 1.348 174 W CB 0.443 30.006 29.460 0.173 0.000 1.475 174 W HN 0.755 nan 8.180 nan 0.000 0.572 175 I N 0.212 120.897 120.570 0.192 0.000 4.154 175 I HA 0.278 4.448 4.170 -0.000 0.000 0.334 175 I C 0.051 176.215 176.117 0.080 0.000 1.371 175 I CA -0.315 60.979 61.300 -0.011 0.000 1.110 175 I CB -0.079 37.717 38.000 -0.339 0.000 1.085 175 I HN -0.002 nan 8.210 nan 0.000 0.398 176 c N 4.230 123.029 118.600 0.332 0.000 2.203 176 c HA 0.330 4.899 4.570 -0.000 0.000 0.325 176 c C 0.569 174.804 174.090 0.242 0.000 1.156 176 c CA -0.931 55.595 56.329 0.328 0.000 1.597 176 c CB -0.449 42.406 42.510 0.576 0.000 2.148 176 c HN 0.413 nan 8.230 nan 0.000 0.472 177 K N 2.399 122.852 120.400 0.089 0.000 2.437 177 K HA -0.014 4.306 4.320 -0.000 0.000 0.277 177 K C -0.130 176.406 176.600 -0.107 0.000 1.073 177 K CA 0.360 56.644 56.287 -0.006 0.000 1.105 177 K CB 0.686 33.174 32.500 -0.020 0.000 0.881 177 K HN 0.607 nan 8.250 nan 0.000 0.475 178 K N 3.515 123.790 120.400 -0.208 0.000 2.316 178 K HA -0.009 4.311 4.320 -0.000 0.000 0.289 178 K C -0.680 175.722 176.600 -0.331 0.000 1.070 178 K CA -0.257 55.767 56.287 -0.438 0.000 0.928 178 K CB 0.676 32.842 32.500 -0.557 0.000 1.039 178 K HN 0.599 nan 8.250 nan 0.000 0.480 179 D N 2.678 122.873 120.400 -0.341 0.000 2.753 179 D HA 0.021 4.661 4.640 -0.000 0.000 0.291 179 D C 0.185 176.361 176.300 -0.207 0.000 1.075 179 D CA 0.250 54.124 54.000 -0.210 0.000 0.946 179 D CB 0.017 40.740 40.800 -0.129 0.000 1.376 179 D HN 0.362 nan 8.370 nan 0.000 0.482 187 Q N 0.354 120.060 119.800 -0.157 0.000 2.058 187 Q HA -0.061 4.278 4.340 -0.000 0.000 0.261 187 Q C -0.059 175.724 176.000 -0.362 0.000 0.798 187 Q CA 0.482 56.060 55.803 -0.375 0.000 0.445 187 Q CB -1.148 27.202 28.738 -0.646 0.000 0.519 187 Q HN 0.689 nan 8.270 nan 0.000 0.320 188 I N 4.931 125.282 120.570 -0.366 0.000 2.399 188 I HA -0.284 3.886 4.170 -0.000 0.000 0.254 188 I C 1.510 177.427 176.117 -0.332 0.000 1.146 188 I CA 1.686 62.754 61.300 -0.385 0.000 1.412 188 I CB 0.037 37.721 38.000 -0.527 0.000 1.076 188 I HN 0.717 nan 8.210 nan 0.000 0.432 189 Y N 0.698 120.884 120.300 -0.191 0.000 2.542 189 Y HA 0.057 4.607 4.550 -0.000 0.000 0.349 189 Y C 1.752 177.647 175.900 -0.008 0.000 1.215 189 Y CA -0.597 57.434 58.100 -0.115 0.000 1.253 189 Y CB -2.066 36.359 38.460 -0.059 0.000 1.120 189 Y HN 0.120 nan 8.280 nan 0.000 0.487 190 R N -0.750 119.957 120.500 0.345 0.000 2.120 190 R HA -0.146 4.194 4.340 -0.000 0.000 0.234 190 R C 1.272 177.674 176.300 0.170 0.000 1.123 190 R CA 1.610 57.912 56.100 0.337 0.000 0.975 190 R CB -0.430 30.134 30.300 0.441 0.000 0.866 190 R HN 0.404 nan 8.270 nan 0.000 0.446 191 W N 0.918 122.201 121.300 -0.028 0.000 2.296 191 W HA -0.200 4.460 4.660 -0.000 0.000 0.296 191 W C 1.722 178.244 176.519 0.005 0.000 1.220 191 W CA 0.680 58.038 57.345 0.023 0.000 1.223 191 W CB -0.703 28.848 29.460 0.151 0.000 1.139 191 W HN 0.072 nan 8.180 nan 0.000 0.534 192 I N -0.025 120.643 120.570 0.164 0.000 2.202 192 I HA -0.244 3.926 4.170 -0.000 0.000 0.242 192 I C 2.416 178.590 176.117 0.095 0.000 1.091 192 I CA 1.470 62.806 61.300 0.059 0.000 1.368 192 I CB -1.092 36.839 38.000 -0.115 0.000 1.058 192 I HN -0.105 nan 8.210 nan 0.000 0.410 193 R N 0.477 120.975 120.500 -0.002 0.000 2.091 193 R HA -0.245 4.095 4.340 -0.000 0.000 0.238 193 R C 2.200 178.471 176.300 -0.048 0.000 1.136 193 R CA 1.766 57.874 56.100 0.014 0.000 0.959 193 R CB -0.648 29.732 30.300 0.133 0.000 0.856 193 R HN 0.549 nan 8.270 nan 0.000 0.437 194 E N 0.139 120.091 120.200 -0.413 0.000 2.153 194 E HA -0.238 4.112 4.350 -0.000 0.000 0.194 194 E C 1.754 178.455 176.600 0.169 0.000 0.988 194 E CA 1.135 57.231 56.400 -0.506 0.000 0.811 194 E CB -0.238 28.837 29.700 -1.042 0.000 0.746 194 E HN 0.490 nan 8.360 nan 0.000 0.466 195 W N 0.879 122.250 121.300 0.117 0.000 2.418 195 W HA 0.175 4.835 4.660 -0.000 0.000 0.292 195 W C 2.108 178.692 176.519 0.107 0.000 1.213 195 W CA 1.807 59.211 57.345 0.098 0.000 1.283 195 W CB -0.441 28.708 29.460 -0.518 0.000 1.119 195 W HN 0.167 nan 8.180 nan 0.000 0.542 196 G N 0.519 109.448 108.800 0.214 0.000 2.433 196 G HA2 -0.260 3.699 3.960 -0.000 0.000 0.216 196 G HA3 -0.260 3.699 3.960 -0.000 0.000 0.216 196 G C 1.565 176.497 174.900 0.054 0.000 1.186 196 G CA 0.886 46.032 45.100 0.077 0.000 0.779 196 G HN 0.224 nan 8.290 nan 0.000 0.543 197 R N 0.243 120.808 120.500 0.107 0.000 2.159 197 R HA -0.070 4.270 4.340 -0.000 0.000 0.237 197 R C 2.011 178.361 176.300 0.084 0.000 1.131 197 R CA 1.347 57.523 56.100 0.127 0.000 0.982 197 R CB -0.216 30.212 30.300 0.213 0.000 0.868 197 R HN 0.310 nan 8.270 nan 0.000 0.453 198 D N -0.322 120.111 120.400 0.054 0.000 2.084 198 D HA -0.150 4.489 4.640 -0.000 0.000 0.199 198 D C 1.559 177.837 176.300 -0.036 0.000 0.981 198 D CA 0.946 54.967 54.000 0.036 0.000 0.841 198 D CB -0.319 40.564 40.800 0.138 0.000 0.997 198 D HN 0.090 nan 8.370 nan 0.000 0.454 199 Y N 0.796 120.870 120.300 -0.376 0.000 2.014 199 Y HA -0.327 4.223 4.550 -0.000 0.000 0.272 199 Y C 2.221 178.114 175.900 -0.013 0.000 1.164 199 Y CA 1.908 59.826 58.100 -0.304 0.000 1.114 199 Y CB -0.672 37.383 38.460 -0.676 0.000 0.961 199 Y HN -0.069 nan 8.280 nan 0.000 0.489 200 M N -0.206 119.372 119.600 -0.035 0.000 2.331 200 M HA -0.232 4.248 4.480 -0.000 0.000 0.260 200 M C 2.478 178.723 176.300 -0.092 0.000 1.072 200 M CA 1.971 57.240 55.300 -0.052 0.000 1.065 200 M CB -0.590 32.082 32.600 0.120 0.000 1.392 200 M HN 0.412 nan 8.290 nan 0.000 0.427 201 S N -0.920 114.740 115.700 -0.066 0.000 2.404 201 S HA -0.042 4.428 4.470 -0.000 0.000 0.223 201 S C 1.690 176.224 174.600 -0.110 0.000 1.040 201 S CA 1.018 59.185 58.200 -0.055 0.000 0.957 201 S CB -0.060 63.136 63.200 -0.006 0.000 0.826 201 S HN 0.591 nan 8.310 nan 0.000 0.491 202 E N 0.945 121.073 120.200 -0.120 0.000 2.072 202 E HA -0.059 4.291 4.350 -0.000 0.000 0.190 202 E C 1.928 178.266 176.600 -0.437 0.000 0.982 202 E CA 0.962 57.234 56.400 -0.214 0.000 0.803 202 E CB -0.315 29.353 29.700 -0.053 0.000 0.755 202 E HN 0.323 nan 8.360 nan 0.000 0.453 203 L N 1.512 122.485 121.223 -0.418 0.000 2.017 203 L HA -0.259 4.081 4.340 -0.000 0.000 0.234 203 L C -0.976 175.684 176.870 -0.350 0.000 1.097 203 L CA 2.535 57.098 54.840 -0.462 0.000 0.816 203 L CB -1.343 40.478 42.059 -0.397 0.000 0.914 203 L HN 0.062 nan 8.230 nan 0.000 0.444 204 P HA -0.199 nan 4.420 nan 0.000 0.216 204 P C 1.383 178.583 177.300 -0.167 0.000 1.153 204 P CA 1.955 64.968 63.100 -0.144 0.000 0.858 204 P CB -0.120 31.520 31.700 -0.100 0.000 0.789 205 K N -0.662 119.609 120.400 -0.216 0.000 2.097 205 K HA -0.193 4.126 4.320 -0.000 0.000 0.206 205 K C 2.067 178.519 176.600 -0.247 0.000 1.049 205 K CA 1.363 57.526 56.287 -0.206 0.000 0.933 205 K CB -0.272 32.100 32.500 -0.214 0.000 0.717 205 K HN 0.104 nan 8.250 nan 0.000 0.442 206 E N 0.982 120.944 120.200 -0.396 0.000 2.122 206 E HA -0.081 4.269 4.350 -0.000 0.000 0.190 206 E C 1.884 178.426 176.600 -0.097 0.000 0.977 206 E CA 0.980 57.152 56.400 -0.379 0.000 0.820 206 E CB 0.227 29.370 29.700 -0.929 0.000 0.770 206 E HN 0.221 nan 8.360 nan 0.000 0.462 207 Q N -0.791 118.964 119.800 -0.076 0.000 2.167 207 Q HA -0.048 4.292 4.340 -0.000 0.000 0.202 207 Q C 2.127 178.099 176.000 -0.047 0.000 0.970 207 Q CA 1.137 56.932 55.803 -0.013 0.000 0.855 207 Q CB -0.116 28.619 28.738 -0.006 0.000 0.911 207 Q HN 0.364 nan 8.270 nan 0.000 0.438 208 G N 2.657 111.416 108.800 -0.069 0.000 2.433 208 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.216 208 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.216 208 G C 1.436 176.305 174.900 -0.052 0.000 1.186 208 G CA 0.993 46.058 45.100 -0.059 0.000 0.779 208 G HN 0.312 nan 8.290 nan 0.000 0.543 209 K N 0.057 120.421 120.400 -0.060 0.000 2.097 209 K HA 0.034 4.354 4.320 -0.000 0.000 0.206 209 K C 2.416 178.999 176.600 -0.027 0.000 1.049 209 K CA 1.092 57.353 56.287 -0.044 0.000 0.933 209 K CB -0.532 31.937 32.500 -0.050 0.000 0.717 209 K HN 0.309 nan 8.250 nan 0.000 0.442 210 L N 2.670 123.882 121.223 -0.019 0.000 1.976 210 L HA -0.154 4.186 4.340 -0.000 0.000 0.209 210 L C 2.146 178.992 176.870 -0.040 0.000 1.071 210 L CA 1.963 56.790 54.840 -0.023 0.000 0.746 210 L CB -0.919 41.105 42.059 -0.059 0.000 0.890 210 L HN 0.246 nan 8.230 nan 0.000 0.432 211 N N -0.934 117.740 118.700 -0.044 0.000 2.430 211 N HA -0.208 4.532 4.740 -0.000 0.000 0.186 211 N C 1.715 177.206 175.510 -0.031 0.000 1.032 211 N CA 0.997 54.026 53.050 -0.035 0.000 0.893 211 N CB -0.007 38.463 38.487 -0.028 0.000 0.957 211 N HN 0.395 nan 8.380 nan 0.000 0.442 212 E N -0.008 120.173 120.200 -0.031 0.000 2.140 212 E HA 0.068 4.417 4.350 -0.000 0.000 0.191 212 E C 0.673 177.255 176.600 -0.031 0.000 0.973 212 E CA 0.674 57.057 56.400 -0.029 0.000 0.829 212 E CB 0.178 29.861 29.700 -0.028 0.000 0.781 212 E HN 0.339 nan 8.360 nan 0.000 0.466 213 K N -0.641 119.741 120.400 -0.029 0.000 2.500 213 K HA 0.160 4.480 4.320 -0.000 0.000 0.206 213 K C 0.690 177.267 176.600 -0.038 0.000 1.034 213 K CA -0.269 56.001 56.287 -0.029 0.000 1.179 213 K CB 0.416 32.906 32.500 -0.018 0.000 0.884 213 K HN 0.045 nan 8.250 nan 0.000 0.493 214 c N -1.045 117.527 118.600 -0.048 0.000 3.558 214 c HA 0.245 4.815 4.570 -0.000 0.000 0.564 214 c C 0.631 174.677 174.090 -0.073 0.000 1.255 214 c CA -0.565 55.726 56.329 -0.064 0.000 2.589 214 c CB -0.018 42.452 42.510 -0.066 0.000 3.649 214 c HN 0.474 nan 8.230 nan 0.000 0.478 215 A N 2.416 125.205 122.820 -0.051 0.000 2.608 215 A HA 0.386 4.705 4.320 -0.000 0.000 0.239 215 A C 0.385 177.945 177.584 -0.039 0.000 1.018 215 A CA 1.543 53.561 52.037 -0.032 0.000 0.766 215 A CB -0.143 18.847 19.000 -0.016 0.000 0.928 215 A HN 0.981 nan 8.150 nan 0.000 0.512 216 S N 2.420 118.113 115.700 -0.012 0.000 2.541 216 S HA 0.597 5.067 4.470 -0.000 0.000 0.280 216 S C -0.556 174.094 174.600 0.083 0.000 1.112 216 S CA -1.185 57.035 58.200 0.033 0.000 0.925 216 S CB 1.279 64.485 63.200 0.009 0.000 1.067 216 S HN 0.727 nan 8.310 nan 0.000 0.479 217 K N 1.069 121.543 120.400 0.124 0.000 2.508 217 K HA 0.063 4.383 4.320 -0.000 0.000 0.273 217 K C 0.708 177.126 176.600 -0.302 0.000 0.964 217 K CA -0.138 56.020 56.287 -0.213 0.000 0.948 217 K CB 0.151 32.285 32.500 -0.611 0.000 0.917 217 K HN 0.559 nan 8.250 nan 0.000 0.512 218 L N 1.749 122.779 121.223 -0.321 0.000 2.551 218 L HA -0.178 4.162 4.340 -0.000 0.000 0.230 218 L C 0.904 177.700 176.870 -0.122 0.000 1.163 218 L CA 0.947 55.691 54.840 -0.161 0.000 0.826 218 L CB -0.421 41.591 42.059 -0.078 0.000 0.943 218 L HN 0.636 nan 8.230 nan 0.000 0.452 219 Y N -5.224 114.994 120.300 -0.136 0.000 2.722 219 Y HA 0.266 4.816 4.550 -0.000 0.000 0.314 219 Y C 0.705 176.458 175.900 -0.245 0.000 1.008 219 Y CA -1.392 56.597 58.100 -0.185 0.000 1.294 219 Y CB -1.221 37.097 38.460 -0.236 0.000 1.231 219 Y HN -0.013 nan 8.280 nan 0.000 0.558 220 Y N 1.373 121.715 120.300 0.070 0.000 2.453 220 Y HA 0.192 4.742 4.550 -0.000 0.000 0.247 220 Y C 0.540 176.458 175.900 0.030 0.000 1.124 220 Y CA -0.394 57.747 58.100 0.068 0.000 1.243 220 Y CB 0.450 38.904 38.460 -0.011 0.000 1.213 220 Y HN 0.467 nan 8.280 nan 0.000 0.523 221 N N 1.508 120.303 118.700 0.159 0.000 2.573 221 N HA -0.229 4.511 4.740 -0.000 0.000 0.275 221 N C -0.051 175.483 175.510 0.040 0.000 1.208 221 N CA 0.114 53.215 53.050 0.084 0.000 0.688 221 N CB -0.473 38.062 38.487 0.080 0.000 0.882 221 N HN 0.290 nan 8.380 nan 0.000 0.548 222 N N 1.325 120.020 118.700 -0.008 0.000 2.111 222 N HA -0.254 4.485 4.740 -0.000 0.000 0.197 222 N C 1.608 177.064 175.510 -0.089 0.000 1.011 222 N CA 2.140 55.132 53.050 -0.095 0.000 0.880 222 N CB -0.163 38.189 38.487 -0.225 0.000 1.031 222 N HN 0.640 nan 8.380 nan 0.000 0.444 223 M N 0.606 120.168 119.600 -0.063 0.000 2.108 223 M HA -0.075 4.404 4.480 -0.000 0.000 0.261 223 M C 1.790 178.059 176.300 -0.052 0.000 1.066 223 M CA 1.569 56.833 55.300 -0.059 0.000 1.107 223 M CB -0.694 31.883 32.600 -0.039 0.000 1.356 223 M HN 0.198 nan 8.290 nan 0.000 0.406 224 A N -0.318 122.484 122.820 -0.030 0.000 1.858 224 A HA -0.109 4.211 4.320 -0.000 0.000 0.216 224 A C 2.088 179.640 177.584 -0.053 0.000 1.190 224 A CA 1.877 53.896 52.037 -0.029 0.000 0.617 224 A CB -1.037 17.966 19.000 0.005 0.000 0.827 224 A HN 0.500 nan 8.150 nan 0.000 0.443 225 I N -0.389 120.144 120.570 -0.062 0.000 2.208 225 I HA -0.273 3.897 4.170 -0.000 0.000 0.245 225 I C 2.686 178.755 176.117 -0.080 0.000 1.097 225 I CA 1.087 62.329 61.300 -0.097 0.000 1.363 225 I CB -0.715 37.209 38.000 -0.127 0.000 1.051 225 I HN 0.548 nan 8.210 nan 0.000 0.413 226 c N 0.282 118.835 118.600 -0.078 0.000 2.401 226 c HA -0.235 4.335 4.570 -0.000 0.000 0.276 226 c C 2.886 176.949 174.090 -0.046 0.000 1.233 226 c CA 1.252 57.548 56.329 -0.056 0.000 1.753 226 c CB -0.859 41.605 42.510 -0.077 0.000 2.029 226 c HN 0.476 nan 8.230 nan 0.000 0.478 227 M N 0.082 119.621 119.600 -0.101 0.000 2.349 227 M HA 0.101 4.580 4.480 -0.000 0.000 0.266 227 M C 0.708 176.906 176.300 -0.170 0.000 1.076 227 M CA 0.634 55.818 55.300 -0.194 0.000 1.126 227 M CB -0.255 32.250 32.600 -0.158 0.000 1.392 227 M HN 0.267 nan 8.290 nan 0.000 0.440 228 L N 0.339 121.509 121.223 -0.088 0.000 2.473 228 L HA 0.021 4.361 4.340 -0.000 0.000 0.268 228 L C -1.359 175.505 176.870 -0.010 0.000 1.215 228 L CA -1.463 53.343 54.840 -0.058 0.000 0.823 228 L CB -0.381 41.644 42.059 -0.057 0.000 1.099 228 L HN -0.129 nan 8.230 nan 0.000 0.483 229 P HA -0.243 nan 4.420 nan 0.000 0.206 229 P C 0.261 177.594 177.300 0.055 0.000 1.142 229 P CA 0.974 64.101 63.100 0.045 0.000 0.946 229 P CB 0.012 31.724 31.700 0.020 0.000 0.777 230 L N -0.483 120.751 121.223 0.017 0.000 2.505 230 L HA 0.126 4.466 4.340 -0.000 0.000 0.275 230 L C 0.616 177.485 176.870 -0.002 0.000 1.264 230 L CA 0.273 55.117 54.840 0.007 0.000 1.148 230 L CB -1.415 40.635 42.059 -0.014 0.000 1.377 230 L HN 0.426 nan 8.230 nan 0.000 0.442 231 c N 1.055 119.673 118.600 0.029 0.000 6.077 231 c HA -0.072 4.498 4.570 -0.000 0.000 0.230 231 c C 1.847 175.981 174.090 0.073 0.000 0.896 231 c CA 0.564 56.904 56.329 0.019 0.000 2.243 231 c CB -0.974 41.525 42.510 -0.019 0.000 1.371 231 c HN 0.819 nan 8.230 nan 0.000 0.384 232 H N 2.188 121.249 119.070 -0.015 0.000 2.261 232 H HA 0.052 4.608 4.556 -0.000 0.000 0.301 232 H C 1.656 177.002 175.328 0.029 0.000 1.067 232 H CA 2.708 58.757 56.048 0.000 0.000 1.297 232 H CB -0.308 29.452 29.762 -0.003 0.000 1.377 232 H HN 0.616 nan 8.280 nan 0.000 0.492 233 D N 0.569 120.955 120.400 -0.024 0.000 2.103 233 D HA -0.238 4.401 4.640 -0.000 0.000 0.190 233 D C 2.257 178.538 176.300 -0.032 0.000 0.997 233 D CA 1.673 55.627 54.000 -0.076 0.000 0.833 233 D CB -0.827 39.971 40.800 -0.003 0.000 0.961 233 D HN 0.529 nan 8.370 nan 0.000 0.447 234 A N 0.898 123.723 122.820 0.008 0.000 1.896 234 A HA -0.298 4.021 4.320 -0.000 0.000 0.220 234 A C 2.574 180.197 177.584 0.066 0.000 1.206 234 A CA 2.195 54.250 52.037 0.030 0.000 0.647 234 A CB -1.355 17.656 19.000 0.019 0.000 0.828 234 A HN 0.475 nan 8.150 nan 0.000 0.455 235 c N -1.304 117.328 118.600 0.054 0.000 2.432 235 c HA 0.020 4.590 4.570 -0.000 0.000 0.282 235 c C 2.631 176.820 174.090 0.165 0.000 1.388 235 c CA 1.526 57.929 56.329 0.122 0.000 1.777 235 c CB -1.132 41.425 42.510 0.077 0.000 1.882 235 c HN 0.648 nan 8.230 nan 0.000 0.520 236 K N 0.953 121.363 120.400 0.017 0.000 2.044 236 K HA -0.042 4.278 4.320 -0.000 0.000 0.204 236 K C 2.392 179.042 176.600 0.085 0.000 1.049 236 K CA 1.890 58.175 56.287 -0.002 0.000 0.945 236 K CB -0.719 31.697 32.500 -0.141 0.000 0.724 236 K HN 0.378 nan 8.250 nan 0.000 0.440 237 S N -0.695 115.054 115.700 0.082 0.000 2.383 237 S HA -0.221 4.249 4.470 -0.000 0.000 0.229 237 S C 1.942 176.649 174.600 0.178 0.000 1.030 237 S CA 1.345 59.607 58.200 0.103 0.000 1.002 237 S CB -0.596 62.650 63.200 0.076 0.000 0.829 237 S HN 0.472 nan 8.310 nan 0.000 0.467 238 Y N 1.952 122.307 120.300 0.092 0.000 2.070 238 Y HA -0.155 4.395 4.550 -0.000 0.000 0.280 238 Y C 2.050 178.027 175.900 0.128 0.000 1.148 238 Y CA 2.322 60.502 58.100 0.134 0.000 1.125 238 Y CB -1.088 37.441 38.460 0.115 0.000 0.975 238 Y HN 0.452 nan 8.280 nan 0.000 0.492 239 D N -0.664 119.876 120.400 0.232 0.000 2.269 239 D HA -0.342 4.298 4.640 -0.000 0.000 0.191 239 D C 2.091 178.383 176.300 -0.014 0.000 1.007 239 D CA 2.820 56.861 54.000 0.070 0.000 0.855 239 D CB -0.325 40.550 40.800 0.125 0.000 0.979 239 D HN 0.570 nan 8.370 nan 0.000 0.452 240 Q N -1.022 118.800 119.800 0.037 0.000 2.103 240 Q HA -0.256 4.084 4.340 -0.000 0.000 0.213 240 Q C 2.081 178.079 176.000 -0.002 0.000 1.008 240 Q CA 2.122 57.939 55.803 0.024 0.000 0.879 240 Q CB -0.529 28.243 28.738 0.057 0.000 0.946 240 Q HN 0.601 nan 8.270 nan 0.000 0.413 241 W N 1.152 122.371 121.300 -0.136 0.000 2.332 241 W HA -0.231 4.429 4.660 -0.000 0.000 0.321 241 W C 1.999 178.394 176.519 -0.208 0.000 1.219 241 W CA 1.476 58.722 57.345 -0.165 0.000 1.277 241 W CB -0.601 28.726 29.460 -0.223 0.000 1.161 241 W HN 0.174 nan 8.180 nan 0.000 0.476 242 I N 0.793 121.017 120.570 -0.577 0.000 2.454 242 I HA -0.261 3.909 4.170 -0.000 0.000 0.254 242 I C 2.170 177.987 176.117 -0.499 0.000 1.156 242 I CA 2.242 63.058 61.300 -0.807 0.000 1.433 242 I CB -0.830 36.810 38.000 -0.601 0.000 1.082 242 I HN 0.003 nan 8.210 nan 0.000 0.432 243 T N 1.674 116.036 114.554 -0.319 0.000 2.639 243 T HA -0.181 4.169 4.350 -0.000 0.000 0.261 243 T C 1.818 176.409 174.700 -0.183 0.000 1.053 243 T CA 1.817 63.803 62.100 -0.190 0.000 1.158 243 T CB -0.267 68.539 68.868 -0.103 0.000 0.863 243 T HN 0.503 nan 8.240 nan 0.000 0.413 244 R N 1.051 121.443 120.500 -0.180 0.000 2.285 244 R HA 0.075 4.415 4.340 -0.000 0.000 0.213 244 R C 1.866 178.091 176.300 -0.126 0.000 1.068 244 R CA 0.810 56.842 56.100 -0.114 0.000 1.004 244 R CB -0.133 30.136 30.300 -0.052 0.000 0.873 244 R HN 0.167 nan 8.270 nan 0.000 0.467 245 K N 1.447 121.667 120.400 -0.301 0.000 2.228 245 K HA -0.056 4.264 4.320 -0.000 0.000 0.202 245 K C 1.674 178.271 176.600 -0.004 0.000 1.051 245 K CA 1.081 57.250 56.287 -0.198 0.000 0.960 245 K CB 0.076 32.177 32.500 -0.665 0.000 0.743 245 K HN 0.313 nan 8.250 nan 0.000 0.458 246 K N 1.195 121.525 120.400 -0.116 0.000 2.063 246 K HA -0.044 4.276 4.320 -0.000 0.000 0.204 246 K C 2.088 178.664 176.600 -0.040 0.000 1.039 246 K CA 0.568 56.822 56.287 -0.056 0.000 0.957 246 K CB 0.052 32.495 32.500 -0.095 0.000 0.764 246 K HN -0.249 nan 8.250 nan 0.000 0.447 247 K N 1.150 121.511 120.400 -0.066 0.000 2.071 247 K HA -0.302 4.017 4.320 -0.000 0.000 0.217 247 K C 2.014 178.554 176.600 -0.100 0.000 1.054 247 K CA 2.181 58.427 56.287 -0.068 0.000 0.937 247 K CB -0.209 32.259 32.500 -0.052 0.000 0.719 247 K HN 0.366 nan 8.250 nan 0.000 0.454 248 Q N -0.786 118.960 119.800 -0.090 0.000 1.967 248 Q HA -0.179 4.161 4.340 -0.000 0.000 0.202 248 Q C 1.941 177.679 176.000 -0.437 0.000 0.985 248 Q CA 1.797 57.487 55.803 -0.189 0.000 0.839 248 Q CB -0.460 28.243 28.738 -0.059 0.000 0.906 248 Q HN 0.550 nan 8.270 nan 0.000 0.423 249 W N 2.133 123.017 121.300 -0.694 0.000 2.325 249 W HA -0.272 4.388 4.660 -0.000 0.000 0.299 249 W C 0.743 176.932 176.519 -0.549 0.000 1.215 249 W CA 1.729 58.514 57.345 -0.934 0.000 1.244 249 W CB -0.132 28.903 29.460 -0.708 0.000 1.140 249 W HN 0.237 nan 8.180 nan 0.000 0.523 250 D N 0.611 120.780 120.400 -0.385 0.000 2.120 250 D HA -0.218 4.422 4.640 -0.000 0.000 0.191 250 D C 2.320 178.341 176.300 -0.466 0.000 0.994 250 D CA 2.644 56.412 54.000 -0.386 0.000 0.838 250 D CB -0.828 39.865 40.800 -0.178 0.000 0.976 250 D HN -0.000 nan 8.370 nan 0.000 0.447 251 V N 1.181 120.887 119.914 -0.346 0.000 2.277 251 V HA -0.276 3.843 4.120 -0.000 0.000 0.253 251 V C 2.582 178.454 176.094 -0.370 0.000 1.067 251 V CA 1.490 63.617 62.300 -0.288 0.000 1.047 251 V CB -0.615 31.089 31.823 -0.199 0.000 0.649 251 V HN 0.260 nan 8.190 nan 0.000 0.447 252 L N -0.555 120.341 121.223 -0.545 0.000 2.109 252 L HA -0.088 4.252 4.340 -0.000 0.000 0.207 252 L C 2.643 179.106 176.870 -0.677 0.000 1.086 252 L CA 1.665 56.163 54.840 -0.570 0.000 0.760 252 L CB -0.804 40.831 42.059 -0.706 0.000 0.910 252 L HN 0.379 nan 8.230 nan 0.000 0.437 253 S N -0.026 115.050 115.700 -1.041 0.000 2.368 253 S HA -0.177 4.293 4.470 -0.000 0.000 0.224 253 S C 2.195 176.530 174.600 -0.441 0.000 1.029 253 S CA 1.963 59.579 58.200 -0.974 0.000 0.988 253 S CB -0.264 62.112 63.200 -1.373 0.000 0.838 253 S HN 0.641 nan 8.310 nan 0.000 0.462 254 T N -0.364 113.961 114.554 -0.382 0.000 2.746 254 T HA -0.100 4.250 4.350 -0.000 0.000 0.267 254 T C 1.821 176.404 174.700 -0.194 0.000 1.039 254 T CA 1.735 63.694 62.100 -0.234 0.000 1.142 254 T CB -0.498 68.253 68.868 -0.196 0.000 0.866 254 T HN 0.308 nan 8.240 nan 0.000 0.444 255 K N 0.807 121.086 120.400 -0.203 0.000 2.032 255 K HA -0.054 4.265 4.320 -0.000 0.000 0.209 255 K C 1.843 178.394 176.600 -0.081 0.000 1.048 255 K CA 1.463 57.666 56.287 -0.139 0.000 0.927 255 K CB -1.192 31.224 32.500 -0.140 0.000 0.712 255 K HN 0.438 nan 8.250 nan 0.000 0.441 256 F N 0.610 120.423 119.950 -0.229 0.000 2.307 256 F HA -0.031 4.496 4.527 -0.000 0.000 0.301 256 F C 1.148 176.883 175.800 -0.109 0.000 1.076 256 F CA 1.184 59.090 58.000 -0.156 0.000 1.383 256 F CB -0.162 38.685 39.000 -0.255 0.000 1.055 256 F HN -0.060 nan 8.300 nan 0.000 0.526 257 S N -1.169 114.343 115.700 -0.313 0.000 2.582 257 S HA 0.083 4.553 4.470 -0.000 0.000 0.234 257 S C 1.646 176.106 174.600 -0.234 0.000 0.961 257 S CA 0.515 58.506 58.200 -0.349 0.000 0.953 257 S CB 0.050 63.120 63.200 -0.218 0.000 0.800 257 S HN 0.439 nan 8.310 nan 0.000 0.471 258 S N 0.260 115.841 115.700 -0.198 0.000 2.807 258 S HA 0.110 4.580 4.470 -0.000 0.000 0.247 258 S C 1.701 176.223 174.600 -0.131 0.000 1.078 258 S CA 0.262 58.377 58.200 -0.141 0.000 0.867 258 S CB -0.217 62.914 63.200 -0.115 0.000 0.797 258 S HN 0.219 nan 8.310 nan 0.000 0.515 259 V N 3.289 123.131 119.914 -0.120 0.000 2.427 259 V HA -0.054 4.066 4.120 -0.000 0.000 0.248 259 V C 2.556 178.586 176.094 -0.107 0.000 1.051 259 V CA 1.466 63.713 62.300 -0.088 0.000 1.048 259 V CB -0.548 31.264 31.823 -0.018 0.000 0.666 259 V HN 0.380 nan 8.190 nan 0.000 0.456 260 K N 0.683 120.970 120.400 -0.189 0.000 2.152 260 K HA -0.141 4.179 4.320 -0.000 0.000 0.206 260 K C 1.155 177.676 176.600 -0.131 0.000 1.048 260 K CA 0.861 57.033 56.287 -0.192 0.000 0.933 260 K CB -0.275 32.005 32.500 -0.367 0.000 0.721 260 K HN 0.456 nan 8.250 nan 0.000 0.447 261 K N 2.149 122.471 120.400 -0.130 0.000 2.652 261 K HA 0.016 4.335 4.320 -0.000 0.000 0.239 261 K C -0.426 176.129 176.600 -0.075 0.000 1.235 261 K CA 0.316 56.546 56.287 -0.095 0.000 1.191 261 K CB -0.050 32.394 32.500 -0.093 0.000 1.348 261 K HN 0.062 nan 8.250 nan 0.000 0.239 270 I N 0.355 120.975 120.570 0.084 0.000 7.533 270 I HA -0.209 3.961 4.170 -0.000 0.000 0.126 270 I C -0.920 175.304 176.117 0.178 0.000 1.830 270 I CA 0.535 61.902 61.300 0.112 0.000 2.068 270 I CB -1.721 36.343 38.000 0.108 0.000 3.648 270 I HN 0.700 nan 8.210 nan 0.000 0.179 271 A N 3.213 126.138 122.820 0.174 0.000 0.792 271 A HA 0.516 4.836 4.320 -0.000 0.000 0.180 271 A C -0.053 177.699 177.584 0.279 0.000 0.960 271 A CA -0.054 52.149 52.037 0.277 0.000 0.619 271 A CB -0.289 18.950 19.000 0.399 0.000 0.391 271 A HN 1.061 nan 8.150 nan 0.000 0.355 272 T N 0.195 114.897 114.554 0.247 0.000 3.066 272 T HA 0.878 5.228 4.350 -0.000 0.000 0.318 272 T C 0.410 175.252 174.700 0.236 0.000 0.979 272 T CA 0.698 62.928 62.100 0.216 0.000 1.025 272 T CB 0.527 69.457 68.868 0.105 0.000 1.002 272 T HN 2.622 nan 8.240 nan 0.000 0.453 273 A N 2.726 125.796 122.820 0.417 0.000 6.319 273 A HA -0.160 4.159 4.320 -0.000 0.000 0.281 273 A C 0.507 178.269 177.584 0.296 0.000 2.002 273 A CA 0.953 53.254 52.037 0.440 0.000 0.752 273 A CB -1.794 17.340 19.000 0.224 0.000 1.139 273 A HN 2.016 nan 8.150 nan 0.000 0.391 274 Y N -0.734 119.595 120.300 0.049 0.000 2.487 274 Y HA 0.304 4.854 4.550 -0.000 0.000 0.339 274 Y C 1.065 176.860 175.900 -0.174 0.000 1.191 274 Y CA -0.215 57.830 58.100 -0.091 0.000 1.279 274 Y CB -1.239 37.261 38.460 0.065 0.000 1.122 274 Y HN 0.482 nan 8.280 nan 0.000 0.500 275 D N 0.943 121.314 120.400 -0.049 0.000 2.384 275 D HA -0.124 4.516 4.640 -0.000 0.000 0.222 275 D C 1.824 178.039 176.300 -0.140 0.000 0.976 275 D CA 0.798 54.745 54.000 -0.087 0.000 0.915 275 D CB 0.210 40.987 40.800 -0.038 0.000 0.896 275 D HN 0.521 nan 8.370 nan 0.000 0.523 276 I N 0.577 121.019 120.570 -0.213 0.000 2.113 276 I HA -0.277 3.893 4.170 -0.000 0.000 0.238 276 I C 2.539 178.512 176.117 -0.239 0.000 1.070 276 I CA 0.914 62.060 61.300 -0.255 0.000 1.332 276 I CB -0.358 37.395 38.000 -0.413 0.000 1.044 276 I HN -0.017 nan 8.210 nan 0.000 0.402 277 L N 0.660 121.675 121.223 -0.347 0.000 2.042 277 L HA -0.212 4.127 4.340 -0.000 0.000 0.210 277 L C 2.467 178.958 176.870 -0.631 0.000 1.076 277 L CA 1.510 55.997 54.840 -0.588 0.000 0.749 277 L CB -0.674 40.745 42.059 -1.067 0.000 0.893 277 L HN 0.231 nan 8.230 nan 0.000 0.432 278 K N -0.260 119.848 120.400 -0.487 0.000 2.442 278 K HA -0.234 4.086 4.320 -0.000 0.000 0.199 278 K C 1.761 178.320 176.600 -0.070 0.000 1.044 278 K CA 0.985 57.182 56.287 -0.150 0.000 0.941 278 K CB -0.083 32.407 32.500 -0.016 0.000 0.759 278 K HN 0.390 nan 8.250 nan 0.000 0.472 279 Q N 0.090 119.827 119.800 -0.106 0.000 2.171 279 Q HA -0.002 4.338 4.340 -0.000 0.000 0.218 279 Q C 0.741 176.728 176.000 -0.021 0.000 0.822 279 Q CA 0.082 55.862 55.803 -0.039 0.000 0.987 279 Q CB 0.720 29.441 28.738 -0.029 0.000 1.144 279 Q HN 0.072 nan 8.270 nan 0.000 0.494 280 E N -0.164 120.005 120.200 -0.052 0.000 2.460 280 E HA 0.243 4.592 4.350 -0.000 0.000 0.200 280 E C -0.648 175.976 176.600 0.040 0.000 1.011 280 E CA 0.164 56.569 56.400 0.008 0.000 0.912 280 E CB 0.672 30.374 29.700 0.004 0.000 0.953 280 E HN 0.246 nan 8.360 nan 0.000 0.494 281 L N -1.446 119.799 121.223 0.037 0.000 2.999 281 L HA 0.229 4.569 4.340 -0.000 0.000 0.274 281 L C 0.582 177.507 176.870 0.092 0.000 1.044 281 L CA -0.245 54.638 54.840 0.072 0.000 0.943 281 L CB 0.844 42.956 42.059 0.089 0.000 1.522 281 L HN -0.057 nan 8.230 nan 0.000 0.400 282 N N 0.331 119.084 118.700 0.088 0.000 2.122 282 N HA -0.177 4.563 4.740 -0.000 0.000 0.199 282 N C 0.877 176.438 175.510 0.086 0.000 1.007 282 N CA 2.734 55.831 53.050 0.077 0.000 0.892 282 N CB -0.190 38.337 38.487 0.067 0.000 1.050 282 N HN 0.789 nan 8.380 nan 0.000 0.468 283 G N -3.163 105.710 108.800 0.122 0.000 4.000 283 G HA2 0.095 4.054 3.960 -0.000 0.000 0.260 283 G HA3 0.095 4.054 3.960 -0.000 0.000 0.260 283 G C 0.424 175.417 174.900 0.154 0.000 1.047 283 G CA -0.009 45.161 45.100 0.116 0.000 0.860 283 G HN 0.275 nan 8.290 nan 0.000 0.464 284 F N 1.694 121.658 119.950 0.024 0.000 2.304 284 F HA -0.220 4.306 4.527 -0.000 0.000 0.297 284 F C 1.272 177.092 175.800 0.032 0.000 1.211 284 F CA 2.424 60.440 58.000 0.026 0.000 1.301 284 F CB -0.032 38.959 39.000 -0.016 0.000 0.896 284 F HN 0.176 nan 8.300 nan 0.000 0.568 285 K N -0.027 120.244 120.400 -0.215 0.000 6.399 285 K HA -0.213 4.107 4.320 -0.000 0.000 0.786 285 K C 0.761 176.976 176.600 -0.642 0.000 1.948 285 K CA 0.981 57.087 56.287 -0.301 0.000 1.668 285 K CB -0.942 31.456 32.500 -0.170 0.000 2.091 285 K HN 0.702 nan 8.250 nan 0.000 0.304 286 E N 2.515 122.452 120.200 -0.438 0.000 2.267 286 E HA -0.240 4.110 4.350 -0.000 0.000 0.197 286 E C 1.637 178.169 176.600 -0.113 0.000 0.998 286 E CA 1.175 57.406 56.400 -0.283 0.000 0.830 286 E CB -0.050 29.514 29.700 -0.227 0.000 0.751 286 E HN 0.597 nan 8.360 nan 0.000 0.491 287 A N 2.141 124.882 122.820 -0.131 0.000 1.849 287 A HA -0.284 4.035 4.320 -0.000 0.000 0.217 287 A C 2.648 180.203 177.584 -0.048 0.000 1.202 287 A CA 3.005 55.006 52.037 -0.061 0.000 0.629 287 A CB -1.593 17.370 19.000 -0.061 0.000 0.834 287 A HN 0.535 nan 8.150 nan 0.000 0.447 288 T N -3.761 110.741 114.554 -0.087 0.000 2.915 288 T HA -0.096 4.254 4.350 -0.000 0.000 0.269 288 T C 1.654 176.337 174.700 -0.029 0.000 1.071 288 T CA 1.411 63.482 62.100 -0.048 0.000 1.132 288 T CB -0.444 68.397 68.868 -0.045 0.000 0.878 288 T HN 0.318 nan 8.240 nan 0.000 0.479 289 F N 2.271 122.083 119.950 -0.230 0.000 2.186 289 F HA 0.073 4.600 4.527 -0.000 0.000 0.299 289 F C 2.232 177.982 175.800 -0.083 0.000 1.090 289 F CA 1.184 59.084 58.000 -0.167 0.000 1.307 289 F CB -0.185 38.645 39.000 -0.283 0.000 1.019 289 F HN 0.196 nan 8.300 nan 0.000 0.489 290 E N 0.172 120.397 120.200 0.043 0.000 2.017 290 E HA -0.234 4.116 4.350 -0.000 0.000 0.193 290 E C 1.924 178.485 176.600 -0.064 0.000 0.997 290 E CA 1.431 57.841 56.400 0.016 0.000 0.804 290 E CB -0.378 29.375 29.700 0.089 0.000 0.757 290 E HN 0.439 nan 8.360 nan 0.000 0.448 291 N N 1.247 119.931 118.700 -0.027 0.000 2.069 291 N HA -0.198 4.542 4.740 -0.000 0.000 0.191 291 N C 1.719 177.216 175.510 -0.021 0.000 1.031 291 N CA 1.134 54.181 53.050 -0.005 0.000 0.852 291 N CB -0.509 37.990 38.487 0.020 0.000 1.018 291 N HN 0.247 nan 8.380 nan 0.000 0.423 292 E N 0.857 121.030 120.200 -0.045 0.000 2.035 292 E HA -0.190 4.160 4.350 -0.000 0.000 0.204 292 E C 2.073 178.613 176.600 -0.100 0.000 1.025 292 E CA 1.707 58.099 56.400 -0.014 0.000 0.835 292 E CB -0.288 29.424 29.700 0.019 0.000 0.764 292 E HN 0.564 nan 8.360 nan 0.000 0.457 293 I N -1.559 118.813 120.570 -0.330 0.000 2.756 293 I HA -0.108 4.061 4.170 -0.000 0.000 0.262 293 I C 0.830 176.827 176.117 -0.200 0.000 1.225 293 I CA 1.244 62.325 61.300 -0.364 0.000 1.472 293 I CB -0.163 37.470 38.000 -0.612 0.000 1.094 293 I HN -0.076 nan 8.210 nan 0.000 0.454 294 N N 1.583 120.212 118.700 -0.119 0.000 2.268 294 N HA 0.115 4.855 4.740 -0.000 0.000 0.204 294 N C -0.129 175.386 175.510 0.008 0.000 1.124 294 N CA -0.063 52.960 53.050 -0.044 0.000 0.838 294 N CB 0.112 38.591 38.487 -0.012 0.000 0.994 294 N HN 0.258 nan 8.380 nan 0.000 0.489 295 K N -0.896 119.508 120.400 0.007 0.000 3.193 295 K HA -0.267 4.053 4.320 -0.000 0.000 0.294 295 K C 0.357 177.087 176.600 0.217 0.000 1.185 295 K CA 0.642 56.982 56.287 0.087 0.000 0.866 295 K CB -1.011 31.533 32.500 0.073 0.000 1.227 295 K HN 0.291 nan 8.250 nan 0.000 0.467 296 R N 1.009 121.586 120.500 0.128 0.000 2.334 296 R HA 0.028 4.367 4.340 -0.000 0.000 0.220 296 R C 0.328 176.700 176.300 0.119 0.000 0.917 296 R CA -0.091 56.078 56.100 0.115 0.000 1.073 296 R CB 0.097 30.437 30.300 0.066 0.000 1.056 296 R HN 0.240 nan 8.270 nan 0.000 0.506 297 D N 0.302 120.795 120.400 0.154 0.000 2.478 297 D HA -0.130 4.509 4.640 -0.000 0.000 0.234 297 D C 0.851 177.234 176.300 0.138 0.000 1.154 297 D CA 0.550 54.639 54.000 0.148 0.000 0.874 297 D CB 0.629 41.551 40.800 0.204 0.000 1.198 297 D HN -0.071 nan 8.370 nan 0.000 0.455 298 N N 2.277 121.032 118.700 0.093 0.000 2.109 298 N HA -0.141 4.598 4.740 -0.000 0.000 0.188 298 N C 1.824 177.385 175.510 0.085 0.000 1.034 298 N CA 0.653 53.744 53.050 0.068 0.000 0.846 298 N CB -0.214 38.291 38.487 0.031 0.000 1.010 298 N HN 0.497 nan 8.380 nan 0.000 0.425 299 L N 0.924 122.195 121.223 0.080 0.000 2.012 299 L HA -0.183 4.157 4.340 -0.000 0.000 0.210 299 L C 2.362 179.272 176.870 0.066 0.000 1.073 299 L CA 1.711 56.597 54.840 0.076 0.000 0.748 299 L CB -1.308 40.776 42.059 0.042 0.000 0.891 299 L HN 0.220 nan 8.230 nan 0.000 0.431 300 Y N 0.587 120.837 120.300 -0.084 0.000 2.128 300 Y HA -0.266 4.284 4.550 -0.000 0.000 0.284 300 Y C 2.412 178.274 175.900 -0.063 0.000 1.154 300 Y CA 2.139 60.139 58.100 -0.167 0.000 1.149 300 Y CB -0.636 37.753 38.460 -0.117 0.000 0.976 300 Y HN 0.351 nan 8.280 nan 0.000 0.505 301 N N -0.811 117.855 118.700 -0.056 0.000 2.573 301 N HA -0.163 4.577 4.740 -0.000 0.000 0.187 301 N C 1.296 176.758 175.510 -0.080 0.000 1.107 301 N CA 1.225 54.196 53.050 -0.132 0.000 0.918 301 N CB -0.266 38.227 38.487 0.009 0.000 0.966 301 N HN 0.604 nan 8.380 nan 0.000 0.448 302 H N -0.054 118.942 119.070 -0.123 0.000 2.422 302 H HA 0.255 4.811 4.556 -0.000 0.000 0.303 302 H C 2.012 177.275 175.328 -0.109 0.000 1.033 302 H CA 0.514 56.506 56.048 -0.093 0.000 1.335 302 H CB -0.175 29.552 29.762 -0.057 0.000 1.458 302 H HN -0.036 nan 8.280 nan 0.000 0.556 303 L N 0.152 121.213 121.223 -0.269 0.000 2.201 303 L HA -0.003 4.337 4.340 -0.000 0.000 0.212 303 L C 0.181 176.883 176.870 -0.279 0.000 1.105 303 L CA 0.769 55.437 54.840 -0.287 0.000 0.775 303 L CB -0.015 41.958 42.059 -0.144 0.000 0.913 303 L HN 0.506 nan 8.230 nan 0.000 0.440 304 c N -3.918 114.493 118.600 -0.315 0.000 3.044 304 c HA 0.351 4.921 4.570 -0.000 0.000 0.382 304 c C -2.383 171.501 174.090 -0.342 0.000 1.071 304 c CA -1.140 55.025 56.329 -0.274 0.000 1.296 304 c CB 0.813 43.215 42.510 -0.181 0.000 1.730 304 c HN -0.051 nan 8.230 nan 0.000 0.513 305 P HA 0.145 nan 4.420 nan 0.000 0.275 305 P C 1.065 178.306 177.300 -0.098 0.000 1.310 305 P CA 0.246 63.242 63.100 -0.174 0.000 0.904 305 P CB -0.200 31.424 31.700 -0.126 0.000 1.381 306 c N -0.187 118.369 118.600 -0.073 0.000 2.340 306 c HA 0.433 5.002 4.570 -0.000 0.000 0.375 306 c C 0.778 174.885 174.090 0.027 0.000 1.306 306 c CA -0.987 55.326 56.329 -0.027 0.000 1.622 306 c CB -2.332 40.153 42.510 -0.041 0.000 1.719 306 c HN 0.154 nan 8.230 nan 0.000 0.592 307 V N -4.031 115.889 119.914 0.010 0.000 2.932 307 V HA 1.066 5.186 4.120 -0.000 0.000 0.307 307 V C -0.468 175.656 176.094 0.050 0.000 1.147 307 V CA 0.102 62.441 62.300 0.064 0.000 0.951 307 V CB 0.753 32.643 31.823 0.112 0.000 1.031 307 V HN 1.213 nan 8.190 nan 0.000 0.426 308 V N 0.000 119.958 119.914 0.074 0.000 2.409 308 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 308 V CA 0.000 nan 62.300 nan 0.000 1.235 308 V CB 0.000 nan 31.823 nan 0.000 1.184 308 V HN 0.000 nan 8.190 nan 0.000 0.556