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 3af4_1_A DATA FIRST_RESID 6 DATA SEQUENCE EPSPYVEFDR RQWRALRMST PLALTEEELV GLRGLGEQID LLEVEEVYLP DATA SEQUENCE LARLIHLQVA ARQRLFAATA EFLGEPQQNP DRPVPFIIGV AGSVAVGKST DATA SEQUENCE TARVLQALLA RWDHHPRVDL VTTDGFLYPN AELQRRNLMH RKGFPESYNR DATA SEQUENCE RALMRFVTSV KSGSDYACAP VYSHLHYDII PGAEQVVRHP DILILEGLNV DATA SEQUENCE LQTGPTLMVS DLFDFSLYVD ARIEDIEQWY VSRFLAMRTT AFADPESHFH DATA SEQUENCE HYAAFSDSQA VVAAREIWRT INRPNLVENI LPTRPRATLV LRKDADHSIN DATA SEQUENCE RLRLRKL 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 6 E HA 0.000 nan 4.350 nan 0.000 0.291 6 E C 0.000 176.598 176.600 -0.003 0.000 1.382 6 E CA 0.000 56.398 56.400 -0.003 0.000 0.976 6 E CB 0.000 29.701 29.700 0.001 0.000 0.812 7 P HA 0.388 nan 4.420 nan 0.000 0.272 7 P C -0.581 176.709 177.300 -0.016 0.000 1.230 7 P CA -0.345 62.748 63.100 -0.012 0.000 0.788 7 P CB 1.067 32.756 31.700 -0.017 0.000 0.949 8 S N 0.219 115.906 115.700 -0.022 0.000 2.541 8 S HA 0.494 4.961 4.470 -0.005 0.000 0.271 8 S C -2.231 172.312 174.600 -0.095 0.000 1.133 8 S CA -1.099 57.083 58.200 -0.030 0.000 0.876 8 S CB 1.601 64.824 63.200 0.038 0.000 1.105 8 S HN 0.316 nan 8.310 nan 0.000 0.470 9 P HA 0.127 nan 4.420 nan 0.000 0.233 9 P C -0.533 176.574 177.300 -0.322 0.000 1.167 9 P CA 0.680 63.554 63.100 -0.376 0.000 0.770 9 P CB -0.172 31.139 31.700 -0.648 0.000 0.837 10 Y N -1.284 119.011 120.300 -0.009 0.000 2.487 10 Y HA 0.496 5.043 4.550 -0.005 0.000 0.337 10 Y C 0.155 176.043 175.900 -0.021 0.000 1.076 10 Y CA -1.410 56.687 58.100 -0.005 0.000 1.115 10 Y CB 2.330 40.779 38.460 -0.019 0.000 1.235 10 Y HN -0.394 nan 8.280 nan 0.000 0.468 11 V N 3.697 123.705 119.914 0.155 0.000 2.483 11 V HA 0.340 4.456 4.120 -0.005 0.000 0.297 11 V C -0.775 175.238 176.094 -0.136 0.000 1.027 11 V CA -0.644 61.632 62.300 -0.039 0.000 0.855 11 V CB 1.317 33.053 31.823 -0.145 0.000 0.995 11 V HN 0.755 nan 8.190 nan 0.000 0.424 12 E N 5.865 125.962 120.200 -0.171 0.000 2.354 12 E HA 0.346 4.693 4.350 -0.005 0.000 0.269 12 E C -1.243 175.185 176.600 -0.287 0.000 1.036 12 E CA 0.134 56.457 56.400 -0.129 0.000 0.876 12 E CB 1.354 31.010 29.700 -0.073 0.000 1.009 12 E HN 0.546 nan 8.360 nan 0.000 0.416 13 F N 0.693 120.691 119.950 0.080 0.000 2.593 13 F HA 0.179 4.703 4.527 -0.006 0.000 0.320 13 F C 0.430 176.278 175.800 0.080 0.000 1.060 13 F CA -0.984 57.095 58.000 0.132 0.000 0.940 13 F CB 1.537 40.707 39.000 0.283 0.000 1.268 13 F HN 0.353 nan 8.300 nan 0.000 0.475 14 D N -0.383 120.205 120.400 0.313 0.000 2.440 14 D HA 0.334 4.971 4.640 -0.005 0.000 0.258 14 D C 0.850 177.300 176.300 0.250 0.000 1.092 14 D CA -0.759 53.368 54.000 0.211 0.000 1.016 14 D CB 0.905 41.788 40.800 0.139 0.000 1.141 14 D HN 0.466 nan 8.370 nan 0.000 0.552 15 R N -0.617 119.987 120.500 0.174 0.000 2.081 15 R HA -0.100 4.237 4.340 -0.005 0.000 0.235 15 R C 2.173 178.590 176.300 0.195 0.000 1.131 15 R CA 0.867 57.078 56.100 0.185 0.000 0.960 15 R CB -0.035 30.340 30.300 0.126 0.000 0.856 15 R HN 0.346 nan 8.270 nan 0.000 0.436 16 R N 0.920 121.512 120.500 0.153 0.000 2.143 16 R HA -0.255 4.081 4.340 -0.005 0.000 0.239 16 R C 2.108 178.500 176.300 0.153 0.000 1.126 16 R CA 2.456 58.634 56.100 0.130 0.000 0.927 16 R CB -0.652 29.714 30.300 0.109 0.000 0.860 16 R HN 0.461 nan 8.270 nan 0.000 0.433 17 Q N -1.163 118.768 119.800 0.218 0.000 2.050 17 Q HA -0.196 4.140 4.340 -0.005 0.000 0.202 17 Q C 1.957 178.082 176.000 0.208 0.000 0.980 17 Q CA 1.711 57.677 55.803 0.273 0.000 0.840 17 Q CB -0.373 28.637 28.738 0.453 0.000 0.898 17 Q HN 0.526 nan 8.270 nan 0.000 0.424 18 W N 2.618 123.925 121.300 0.012 0.000 2.355 18 W HA -0.201 4.456 4.660 -0.004 0.000 0.309 18 W C 2.040 178.484 176.519 -0.125 0.000 1.206 18 W CA 1.897 59.109 57.345 -0.222 0.000 1.284 18 W CB -0.051 29.284 29.460 -0.208 0.000 1.145 18 W HN 0.151 nan 8.180 nan 0.000 0.502 19 R N 0.797 121.345 120.500 0.081 0.000 2.152 19 R HA -0.050 4.287 4.340 -0.005 0.000 0.232 19 R C 2.110 178.364 176.300 -0.077 0.000 1.117 19 R CA 1.708 57.817 56.100 0.014 0.000 0.981 19 R CB -1.231 29.122 30.300 0.088 0.000 0.870 19 R HN -0.005 nan 8.270 nan 0.000 0.451 20 A N 1.772 124.549 122.820 -0.071 0.000 2.019 20 A HA 0.003 4.319 4.320 -0.005 0.000 0.219 20 A C 2.018 179.517 177.584 -0.141 0.000 1.164 20 A CA 0.900 52.894 52.037 -0.071 0.000 0.644 20 A CB -0.351 18.634 19.000 -0.024 0.000 0.805 20 A HN 0.354 nan 8.150 nan 0.000 0.449 21 L N -0.761 120.294 121.223 -0.279 0.000 2.645 21 L HA 0.084 4.421 4.340 -0.005 0.000 0.235 21 L C 2.212 178.898 176.870 -0.307 0.000 1.150 21 L CA 0.297 54.930 54.840 -0.345 0.000 0.911 21 L CB -0.403 41.305 42.059 -0.585 0.000 1.077 21 L HN 0.479 nan 8.230 nan 0.000 0.438 22 R N 0.303 120.671 120.500 -0.220 0.000 2.152 22 R HA -0.158 4.179 4.340 -0.005 0.000 0.232 22 R C 1.242 177.488 176.300 -0.090 0.000 1.117 22 R CA 0.575 56.598 56.100 -0.128 0.000 0.981 22 R CB 0.084 30.346 30.300 -0.063 0.000 0.870 22 R HN 0.081 nan 8.270 nan 0.000 0.451 23 M N -0.575 118.970 119.600 -0.091 0.000 7.319 23 M HA -0.318 4.158 4.480 -0.005 0.000 0.340 23 M C 1.027 177.302 176.300 -0.042 0.000 0.480 23 M CA 2.144 57.406 55.300 -0.064 0.000 1.311 23 M CB -1.884 30.674 32.600 -0.069 0.000 0.421 23 M HN 0.137 nan 8.290 nan 0.000 0.956 24 S N -0.098 115.579 115.700 -0.038 0.000 2.588 24 S HA 0.227 4.694 4.470 -0.005 0.000 0.245 24 S C -0.577 174.015 174.600 -0.013 0.000 1.021 24 S CA 0.049 58.234 58.200 -0.024 0.000 1.006 24 S CB -0.237 62.947 63.200 -0.027 0.000 0.830 24 S HN 0.612 nan 8.310 nan 0.000 0.468 25 T N 5.206 119.757 114.554 -0.005 0.000 2.831 25 T HA 0.123 4.470 4.350 -0.005 0.000 0.291 25 T C -2.522 172.201 174.700 0.039 0.000 0.981 25 T CA -0.654 61.463 62.100 0.028 0.000 1.174 25 T CB 0.129 69.031 68.868 0.056 0.000 0.929 25 T HN 0.207 nan 8.240 nan 0.000 0.532 26 P HA 0.173 nan 4.420 nan 0.000 0.271 26 P C -0.324 177.010 177.300 0.056 0.000 1.220 26 P CA -0.805 62.322 63.100 0.045 0.000 0.768 26 P CB 0.360 32.087 31.700 0.046 0.000 0.848 27 L N 3.108 124.355 121.223 0.040 0.000 2.369 27 L HA 0.420 4.757 4.340 -0.005 0.000 0.279 27 L C 0.315 177.202 176.870 0.027 0.000 1.108 27 L CA 0.104 54.965 54.840 0.034 0.000 0.852 27 L CB -0.340 41.733 42.059 0.024 0.000 1.169 27 L HN 0.496 nan 8.230 nan 0.000 0.452 28 A N 6.307 129.142 122.820 0.026 0.000 3.113 28 A HA 0.623 4.940 4.320 -0.005 0.000 0.307 28 A C -0.833 176.751 177.584 0.001 0.000 1.025 28 A CA -0.316 51.734 52.037 0.022 0.000 1.012 28 A CB -0.308 18.717 19.000 0.042 0.000 1.085 28 A HN 0.642 nan 8.150 nan 0.000 0.519 29 L N 0.359 121.577 121.223 -0.009 0.000 2.641 29 L HA 0.486 4.823 4.340 -0.005 0.000 0.261 29 L C 0.191 177.044 176.870 -0.028 0.000 0.926 29 L CA 0.121 54.945 54.840 -0.026 0.000 0.917 29 L CB 1.866 43.899 42.059 -0.043 0.000 1.361 29 L HN 0.401 nan 8.230 nan 0.000 0.417 30 T N -0.485 114.050 114.554 -0.031 0.000 2.770 30 T HA 0.342 4.689 4.350 -0.005 0.000 0.281 30 T C 0.795 175.472 174.700 -0.039 0.000 0.981 30 T CA -0.279 61.803 62.100 -0.030 0.000 0.955 30 T CB 0.763 69.615 68.868 -0.027 0.000 1.060 30 T HN 0.634 nan 8.240 nan 0.000 0.531 31 E N 0.073 120.251 120.200 -0.036 0.000 2.107 31 E HA -0.119 4.227 4.350 -0.005 0.000 0.191 31 E C 2.033 178.605 176.600 -0.046 0.000 0.982 31 E CA 0.944 57.319 56.400 -0.042 0.000 0.809 31 E CB -0.143 29.535 29.700 -0.036 0.000 0.756 31 E HN 0.782 nan 8.360 nan 0.000 0.459 32 E N 0.764 120.940 120.200 -0.040 0.000 2.110 32 E HA -0.188 4.159 4.350 -0.005 0.000 0.193 32 E C 1.820 178.392 176.600 -0.046 0.000 0.988 32 E CA 0.886 57.262 56.400 -0.041 0.000 0.804 32 E CB 0.156 29.835 29.700 -0.034 0.000 0.745 32 E HN 0.281 nan 8.360 nan 0.000 0.458 33 E N 0.232 120.404 120.200 -0.047 0.000 2.072 33 E HA -0.173 4.173 4.350 -0.005 0.000 0.190 33 E C 2.065 178.625 176.600 -0.066 0.000 0.982 33 E CA 0.436 56.804 56.400 -0.052 0.000 0.803 33 E CB -0.053 29.618 29.700 -0.049 0.000 0.755 33 E HN 0.100 nan 8.360 nan 0.000 0.453 34 L N 1.006 122.185 121.223 -0.074 0.000 2.021 34 L HA -0.215 4.122 4.340 -0.005 0.000 0.215 34 L C 2.232 179.046 176.870 -0.092 0.000 1.074 34 L CA 1.538 56.322 54.840 -0.094 0.000 0.760 34 L CB -0.763 41.238 42.059 -0.096 0.000 0.889 34 L HN 0.001 nan 8.230 nan 0.000 0.433 35 V N 0.177 120.044 119.914 -0.078 0.000 2.278 35 V HA -0.313 3.804 4.120 -0.005 0.000 0.251 35 V C 2.507 178.558 176.094 -0.073 0.000 1.062 35 V CA 2.039 64.293 62.300 -0.076 0.000 1.038 35 V CB -1.485 30.300 31.823 -0.064 0.000 0.646 35 V HN 0.676 nan 8.190 nan 0.000 0.447 36 G N -1.253 107.508 108.800 -0.065 0.000 2.559 36 G HA2 -0.090 3.866 3.960 -0.005 0.000 0.216 36 G HA3 -0.090 3.866 3.960 -0.005 0.000 0.216 36 G C 1.321 176.184 174.900 -0.061 0.000 1.126 36 G CA 0.509 45.575 45.100 -0.058 0.000 0.778 36 G HN 0.537 nan 8.290 nan 0.000 0.543 37 L N -1.109 120.070 121.223 -0.073 0.000 2.609 37 L HA 0.331 4.668 4.340 -0.005 0.000 0.230 37 L C 1.358 178.179 176.870 -0.083 0.000 1.087 37 L CA -0.403 54.392 54.840 -0.075 0.000 0.874 37 L CB 0.265 42.271 42.059 -0.088 0.000 1.114 37 L HN -0.007 nan 8.230 nan 0.000 0.488 38 R N 1.468 121.912 120.500 -0.094 0.000 2.347 38 R HA 0.361 4.697 4.340 -0.005 0.000 0.304 38 R C 0.299 176.539 176.300 -0.100 0.000 1.072 38 R CA -0.075 55.962 56.100 -0.106 0.000 0.980 38 R CB 0.859 31.089 30.300 -0.116 0.000 0.986 38 R HN 0.066 nan 8.270 nan 0.000 0.448 39 G N 3.473 112.213 108.800 -0.101 0.000 2.507 39 G HA2 0.212 4.169 3.960 -0.005 0.000 0.271 39 G HA3 0.212 4.169 3.960 -0.005 0.000 0.271 39 G C -0.731 174.092 174.900 -0.128 0.000 1.189 39 G CA -0.832 44.208 45.100 -0.100 0.000 0.859 39 G HN 0.601 nan 8.290 nan 0.000 0.542 40 L N 1.309 122.457 121.223 -0.125 0.000 2.667 40 L HA 0.307 4.644 4.340 -0.005 0.000 0.278 40 L C 1.586 178.355 176.870 -0.168 0.000 1.217 40 L CA 2.338 57.092 54.840 -0.144 0.000 0.935 40 L CB 0.259 42.231 42.059 -0.144 0.000 1.193 40 L HN 1.337 nan 8.230 nan 0.000 0.493 41 G N 2.336 111.007 108.800 -0.214 0.000 2.241 41 G HA2 -0.210 3.747 3.960 -0.005 0.000 0.244 41 G HA3 -0.210 3.747 3.960 -0.005 0.000 0.244 41 G C 0.308 174.871 174.900 -0.563 0.000 0.998 41 G CA 0.035 44.950 45.100 -0.308 0.000 0.621 41 G HN 0.575 nan 8.290 nan 0.000 0.519 42 E N 0.690 120.632 120.200 -0.430 0.000 2.316 42 E HA 0.308 4.655 4.350 -0.005 0.000 0.275 42 E C 0.831 177.183 176.600 -0.413 0.000 1.029 42 E CA -0.198 55.918 56.400 -0.473 0.000 0.871 42 E CB 0.961 30.513 29.700 -0.248 0.000 1.022 42 E HN 0.351 nan 8.360 nan 0.000 0.418 43 Q N 1.573 121.118 119.800 -0.426 0.000 2.319 43 Q HA 0.188 4.525 4.340 -0.005 0.000 0.202 43 Q C 0.813 176.727 176.000 -0.144 0.000 0.896 43 Q CA -0.319 55.329 55.803 -0.258 0.000 0.942 43 Q CB 0.200 28.814 28.738 -0.207 0.000 1.083 43 Q HN 0.586 nan 8.270 nan 0.000 0.510 44 I N 3.292 123.782 120.570 -0.133 0.000 2.752 44 I HA -0.145 4.022 4.170 -0.005 0.000 0.289 44 I C -0.380 175.679 176.117 -0.097 0.000 1.197 44 I CA 0.205 61.449 61.300 -0.094 0.000 1.432 44 I CB 0.386 38.313 38.000 -0.121 0.000 1.359 44 I HN 0.083 nan 8.210 nan 0.000 0.571 45 D N 5.491 125.851 120.400 -0.067 0.000 2.585 45 D HA 0.222 4.859 4.640 -0.005 0.000 0.254 45 D C 0.774 177.043 176.300 -0.052 0.000 1.067 45 D CA -0.725 53.238 54.000 -0.062 0.000 1.090 45 D CB 0.816 41.591 40.800 -0.042 0.000 1.408 45 D HN 0.427 nan 8.370 nan 0.000 0.554 46 L N -0.544 120.653 121.223 -0.044 0.000 2.129 46 L HA -0.154 4.183 4.340 -0.005 0.000 0.212 46 L C 2.176 179.045 176.870 -0.000 0.000 1.087 46 L CA 0.791 55.612 54.840 -0.030 0.000 0.757 46 L CB -0.462 41.582 42.059 -0.025 0.000 0.896 46 L HN 0.397 nan 8.230 nan 0.000 0.434 47 L N 0.210 121.438 121.223 0.008 0.000 1.970 47 L HA -0.269 4.068 4.340 -0.005 0.000 0.212 47 L C 2.506 179.413 176.870 0.062 0.000 1.071 47 L CA 1.954 56.813 54.840 0.032 0.000 0.751 47 L CB -0.592 41.485 42.059 0.029 0.000 0.889 47 L HN 0.228 nan 8.230 nan 0.000 0.432 48 E N -0.989 119.250 120.200 0.066 0.000 2.114 48 E HA -0.241 4.106 4.350 -0.005 0.000 0.199 48 E C 2.029 178.750 176.600 0.202 0.000 1.008 48 E CA 1.920 58.395 56.400 0.125 0.000 0.810 48 E CB -0.056 29.711 29.700 0.113 0.000 0.739 48 E HN 0.449 nan 8.360 nan 0.000 0.456 49 V N 0.880 120.853 119.914 0.099 0.000 2.490 49 V HA -0.235 3.881 4.120 -0.005 0.000 0.250 49 V C 2.022 178.211 176.094 0.158 0.000 1.061 49 V CA 1.991 64.353 62.300 0.103 0.000 1.064 49 V CB -0.475 31.314 31.823 -0.057 0.000 0.670 49 V HN 0.267 nan 8.190 nan 0.000 0.461 50 E N 0.084 120.348 120.200 0.108 0.000 2.046 50 E HA -0.175 4.172 4.350 -0.005 0.000 0.190 50 E C 2.170 178.844 176.600 0.123 0.000 0.982 50 E CA 1.359 57.816 56.400 0.095 0.000 0.800 50 E CB -0.059 29.678 29.700 0.061 0.000 0.756 50 E HN 0.698 nan 8.360 nan 0.000 0.449 51 E N -0.206 120.082 120.200 0.146 0.000 2.385 51 E HA -0.012 4.335 4.350 -0.005 0.000 0.194 51 E C 1.511 178.284 176.600 0.289 0.000 1.013 51 E CA 0.295 56.795 56.400 0.167 0.000 0.866 51 E CB 0.855 30.639 29.700 0.140 0.000 0.832 51 E HN 0.056 nan 8.360 nan 0.000 0.500 52 V N -0.670 119.428 119.914 0.307 0.000 3.029 52 V HA -0.047 4.070 4.120 -0.005 0.000 0.230 52 V C 1.166 177.430 176.094 0.283 0.000 1.254 52 V CA 0.400 62.889 62.300 0.316 0.000 1.276 52 V CB -0.121 31.782 31.823 0.133 0.000 1.080 52 V HN 0.118 nan 8.190 nan 0.000 0.495 53 Y N 0.255 120.655 120.300 0.165 0.000 2.516 53 Y HA 0.123 4.670 4.550 -0.006 0.000 0.291 53 Y C 2.065 178.040 175.900 0.126 0.000 1.131 53 Y CA 0.939 59.117 58.100 0.129 0.000 1.281 53 Y CB -0.117 38.377 38.460 0.057 0.000 1.013 53 Y HN 0.154 nan 8.280 nan 0.000 0.554 54 L N -0.499 120.869 121.223 0.242 0.000 2.202 54 L HA -0.006 4.331 4.340 -0.005 0.000 0.205 54 L C -0.556 176.365 176.870 0.084 0.000 1.083 54 L CA 0.419 55.349 54.840 0.150 0.000 0.790 54 L CB -1.309 40.815 42.059 0.109 0.000 0.942 54 L HN 0.090 nan 8.230 nan 0.000 0.452 55 P HA -0.204 nan 4.420 nan 0.000 0.215 55 P C 1.777 179.064 177.300 -0.022 0.000 1.153 55 P CA 1.160 64.145 63.100 -0.191 0.000 0.853 55 P CB 0.039 31.309 31.700 -0.717 0.000 0.788 56 L N -0.083 121.283 121.223 0.237 0.000 2.042 56 L HA -0.158 4.179 4.340 -0.005 0.000 0.210 56 L C 2.187 179.111 176.870 0.091 0.000 1.076 56 L CA 2.336 57.324 54.840 0.246 0.000 0.749 56 L CB -1.554 40.618 42.059 0.189 0.000 0.893 56 L HN -0.102 nan 8.230 nan 0.000 0.432 57 A N -0.509 122.380 122.820 0.114 0.000 1.969 57 A HA -0.204 4.113 4.320 -0.005 0.000 0.218 57 A C 2.514 180.269 177.584 0.285 0.000 1.169 57 A CA 1.613 53.742 52.037 0.153 0.000 0.635 57 A CB -0.624 18.474 19.000 0.162 0.000 0.810 57 A HN 0.565 nan 8.150 nan 0.000 0.445 58 R N -0.785 119.813 120.500 0.163 0.000 2.064 58 R HA -0.127 4.210 4.340 -0.005 0.000 0.228 58 R C 2.082 178.418 176.300 0.060 0.000 1.144 58 R CA 1.685 57.844 56.100 0.099 0.000 0.932 58 R CB -0.617 29.676 30.300 -0.012 0.000 0.833 58 R HN 0.374 nan 8.270 nan 0.000 0.429 59 L N 1.549 122.779 121.223 0.012 0.000 2.082 59 L HA -0.264 4.072 4.340 -0.005 0.000 0.223 59 L C 2.049 178.926 176.870 0.012 0.000 1.086 59 L CA 1.895 56.755 54.840 0.033 0.000 0.793 59 L CB -0.578 41.539 42.059 0.097 0.000 0.896 59 L HN 0.380 nan 8.230 nan 0.000 0.441 60 I N -1.953 118.589 120.570 -0.046 0.000 2.353 60 I HA -0.300 3.866 4.170 -0.005 0.000 0.248 60 I C 2.421 178.547 176.117 0.014 0.000 1.119 60 I CA 1.386 62.602 61.300 -0.139 0.000 1.417 60 I CB -0.395 37.451 38.000 -0.256 0.000 1.078 60 I HN 0.423 nan 8.210 nan 0.000 0.421 61 H N 0.712 119.831 119.070 0.083 0.000 2.319 61 H HA -0.161 4.393 4.556 -0.003 0.000 0.299 61 H C 2.377 177.574 175.328 -0.219 0.000 1.092 61 H CA 1.337 57.248 56.048 -0.228 0.000 1.302 61 H CB 0.170 29.489 29.762 -0.739 0.000 1.373 61 H HN 0.200 nan 8.280 nan 0.000 0.497 62 L N 0.261 121.479 121.223 -0.008 0.000 2.042 62 L HA -0.240 4.097 4.340 -0.005 0.000 0.210 62 L C 2.516 179.395 176.870 0.016 0.000 1.076 62 L CA 1.369 56.187 54.840 -0.036 0.000 0.749 62 L CB -0.354 41.696 42.059 -0.015 0.000 0.893 62 L HN 0.457 nan 8.230 nan 0.000 0.432 63 Q N -0.937 118.894 119.800 0.051 0.000 2.245 63 Q HA -0.103 4.234 4.340 -0.005 0.000 0.201 63 Q C 2.370 178.440 176.000 0.117 0.000 0.955 63 Q CA 0.805 56.693 55.803 0.142 0.000 0.870 63 Q CB 0.128 29.042 28.738 0.295 0.000 0.945 63 Q HN 0.362 nan 8.270 nan 0.000 0.461 64 V N 1.010 120.841 119.914 -0.138 0.000 2.343 64 V HA -0.298 3.819 4.120 -0.005 0.000 0.247 64 V C 2.251 178.391 176.094 0.077 0.000 1.051 64 V CA 2.017 64.198 62.300 -0.199 0.000 1.036 64 V CB -0.785 30.862 31.823 -0.293 0.000 0.654 64 V HN 0.378 nan 8.190 nan 0.000 0.451 65 A N -0.184 122.667 122.820 0.051 0.000 1.855 65 A HA -0.069 4.248 4.320 -0.005 0.000 0.215 65 A C 2.420 180.063 177.584 0.097 0.000 1.191 65 A CA 1.939 54.012 52.037 0.060 0.000 0.613 65 A CB -0.874 18.124 19.000 -0.003 0.000 0.829 65 A HN 0.566 nan 8.150 nan 0.000 0.442 66 A N -0.554 122.324 122.820 0.098 0.000 1.972 66 A HA -0.157 4.160 4.320 -0.005 0.000 0.219 66 A C 2.173 179.853 177.584 0.161 0.000 1.169 66 A CA 2.058 54.161 52.037 0.110 0.000 0.635 66 A CB -0.410 18.650 19.000 0.100 0.000 0.810 66 A HN 0.435 nan 8.150 nan 0.000 0.446 67 R N -0.375 120.277 120.500 0.254 0.000 2.148 67 R HA -0.060 4.277 4.340 -0.005 0.000 0.227 67 R C 2.164 178.695 176.300 0.384 0.000 1.103 67 R CA 1.679 57.985 56.100 0.343 0.000 0.983 67 R CB -0.461 30.182 30.300 0.573 0.000 0.874 67 R HN 0.672 nan 8.270 nan 0.000 0.451 68 Q N -0.706 119.288 119.800 0.323 0.000 2.119 68 Q HA -0.093 4.243 4.340 -0.005 0.000 0.201 68 Q C 1.772 177.909 176.000 0.229 0.000 0.972 68 Q CA 1.163 57.149 55.803 0.305 0.000 0.847 68 Q CB 0.065 28.922 28.738 0.199 0.000 0.903 68 Q HN 0.075 nan 8.270 nan 0.000 0.433 69 R N 0.499 121.087 120.500 0.148 0.000 2.094 69 R HA -0.190 4.147 4.340 -0.005 0.000 0.239 69 R C 2.203 178.544 176.300 0.068 0.000 1.137 69 R CA 1.230 57.385 56.100 0.092 0.000 0.943 69 R CB -1.308 29.029 30.300 0.061 0.000 0.850 69 R HN 0.324 nan 8.270 nan 0.000 0.433 70 L N -0.177 121.061 121.223 0.025 0.000 2.043 70 L HA -0.184 4.152 4.340 -0.005 0.000 0.212 70 L C 2.063 178.815 176.870 -0.197 0.000 1.075 70 L CA 1.624 56.389 54.840 -0.124 0.000 0.752 70 L CB -0.245 41.673 42.059 -0.236 0.000 0.891 70 L HN 0.056 nan 8.230 nan 0.000 0.432 71 F N -0.851 119.136 119.950 0.061 0.000 2.325 71 F HA -0.045 4.478 4.527 -0.007 0.000 0.299 71 F C 2.429 178.264 175.800 0.058 0.000 1.090 71 F CA 0.782 58.816 58.000 0.057 0.000 1.392 71 F CB -0.682 38.356 39.000 0.063 0.000 1.053 71 F HN 0.133 nan 8.300 nan 0.000 0.521 72 A N 0.148 123.090 122.820 0.203 0.000 1.930 72 A HA 0.002 4.319 4.320 -0.005 0.000 0.217 72 A C 2.408 180.055 177.584 0.104 0.000 1.175 72 A CA 1.418 53.538 52.037 0.139 0.000 0.627 72 A CB -1.135 17.932 19.000 0.111 0.000 0.815 72 A HN 0.277 nan 8.150 nan 0.000 0.443 73 A N -0.804 122.061 122.820 0.075 0.000 1.883 73 A HA -0.123 4.193 4.320 -0.005 0.000 0.217 73 A C 2.291 179.937 177.584 0.102 0.000 1.186 73 A CA 2.356 54.431 52.037 0.064 0.000 0.624 73 A CB -1.307 17.703 19.000 0.017 0.000 0.822 73 A HN 0.407 nan 8.150 nan 0.000 0.444 74 T N 0.063 114.667 114.554 0.083 0.000 2.867 74 T HA 0.052 4.399 4.350 -0.005 0.000 0.268 74 T C 2.135 176.960 174.700 0.208 0.000 1.057 74 T CA 1.325 63.505 62.100 0.133 0.000 1.136 74 T CB -0.333 68.578 68.868 0.071 0.000 0.874 74 T HN 0.591 nan 8.240 nan 0.000 0.466 75 A N 1.278 124.194 122.820 0.160 0.000 1.898 75 A HA -0.082 4.235 4.320 -0.005 0.000 0.216 75 A C 2.201 179.848 177.584 0.105 0.000 1.181 75 A CA 1.669 53.784 52.037 0.130 0.000 0.620 75 A CB -0.497 18.571 19.000 0.113 0.000 0.819 75 A HN 0.582 nan 8.150 nan 0.000 0.442 76 E N -1.075 119.192 120.200 0.111 0.000 2.051 76 E HA -0.207 4.140 4.350 -0.005 0.000 0.192 76 E C 1.794 178.445 176.600 0.086 0.000 0.991 76 E CA 1.368 57.817 56.400 0.083 0.000 0.799 76 E CB -0.300 29.449 29.700 0.082 0.000 0.748 76 E HN 0.574 nan 8.360 nan 0.000 0.449 77 F N 1.518 121.477 119.950 0.014 0.000 2.065 77 F HA -0.200 4.323 4.527 -0.007 0.000 0.298 77 F C 1.812 177.619 175.800 0.011 0.000 1.112 77 F CA 1.540 59.545 58.000 0.009 0.000 1.212 77 F CB -0.248 38.755 39.000 0.005 0.000 0.975 77 F HN 0.006 nan 8.300 nan 0.000 0.476 78 L N 0.572 121.750 121.223 -0.075 0.000 2.633 78 L HA 0.073 4.410 4.340 -0.005 0.000 0.235 78 L C 1.542 178.317 176.870 -0.158 0.000 1.163 78 L CA 0.614 55.352 54.840 -0.169 0.000 0.859 78 L CB -1.539 40.554 42.059 0.058 0.000 0.973 78 L HN 0.517 nan 8.230 nan 0.000 0.451 79 G N 1.105 109.826 108.800 -0.132 0.000 2.356 79 G HA2 -0.289 3.668 3.960 -0.005 0.000 0.296 79 G HA3 -0.289 3.668 3.960 -0.005 0.000 0.296 79 G C 0.078 174.954 174.900 -0.039 0.000 1.022 79 G CA 0.191 45.242 45.100 -0.081 0.000 0.961 79 G HN 0.489 nan 8.290 nan 0.000 0.510 80 E N 0.445 120.640 120.200 -0.009 0.000 2.283 80 E HA 0.374 4.721 4.350 -0.005 0.000 0.271 80 E C -1.645 174.961 176.600 0.010 0.000 1.031 80 E CA -1.875 54.529 56.400 0.006 0.000 0.868 80 E CB 0.877 30.594 29.700 0.029 0.000 1.094 80 E HN 0.162 nan 8.360 nan 0.000 0.401 81 P HA -0.175 nan 4.420 nan 0.000 0.261 81 P C -0.617 176.694 177.300 0.017 0.000 1.158 81 P CA 0.714 63.819 63.100 0.008 0.000 0.758 81 P CB 0.367 32.071 31.700 0.006 0.000 0.763 82 Q N 1.510 121.320 119.800 0.017 0.000 2.395 82 Q HA -0.026 4.310 4.340 -0.005 0.000 0.271 82 Q C 0.315 176.329 176.000 0.023 0.000 1.026 82 Q CA 0.080 55.897 55.803 0.024 0.000 0.900 82 Q CB 0.436 29.186 28.738 0.020 0.000 1.266 82 Q HN 0.344 nan 8.270 nan 0.000 0.430 83 Q N 2.634 122.454 119.800 0.033 0.000 2.281 83 Q HA -0.023 4.313 4.340 -0.005 0.000 0.267 83 Q C -0.589 175.423 176.000 0.019 0.000 1.053 83 Q CA 0.041 55.862 55.803 0.031 0.000 0.905 83 Q CB 0.192 28.959 28.738 0.048 0.000 1.195 83 Q HN 0.336 nan 8.270 nan 0.000 0.398 84 N N 5.717 124.421 118.700 0.008 0.000 2.256 84 N HA -0.100 4.637 4.740 -0.005 0.000 0.277 84 N C -2.071 173.441 175.510 0.003 0.000 1.362 84 N CA -0.739 52.311 53.050 -0.001 0.000 0.861 84 N CB 0.788 39.266 38.487 -0.014 0.000 1.136 84 N HN 0.470 nan 8.380 nan 0.000 0.492 85 P HA 0.040 nan 4.420 nan 0.000 0.229 85 P C 0.129 177.433 177.300 0.006 0.000 1.160 85 P CA 0.625 63.729 63.100 0.007 0.000 0.777 85 P CB 0.352 32.051 31.700 -0.002 0.000 0.814 86 D N -0.436 119.963 120.400 -0.001 0.000 2.378 86 D HA 0.033 4.669 4.640 -0.005 0.000 0.227 86 D C 0.212 176.509 176.300 -0.005 0.000 1.012 86 D CA 0.626 54.625 54.000 -0.001 0.000 0.905 86 D CB -0.030 40.762 40.800 -0.013 0.000 0.895 86 D HN 0.103 nan 8.370 nan 0.000 0.532 87 R N -0.192 120.306 120.500 -0.002 0.000 2.980 87 R HA 0.103 4.439 4.340 -0.005 0.000 0.211 87 R C -2.735 173.568 176.300 0.005 0.000 1.542 87 R CA -0.777 55.321 56.100 -0.004 0.000 0.924 87 R CB 1.541 31.799 30.300 -0.068 0.000 1.492 87 R HN 0.026 nan 8.270 nan 0.000 0.436 88 P HA 0.158 nan 4.420 nan 0.000 0.297 88 P C -0.065 177.231 177.300 -0.007 0.000 1.303 88 P CA -0.416 62.699 63.100 0.025 0.000 0.753 88 P CB 0.665 32.399 31.700 0.056 0.000 1.281 89 V N 1.036 120.915 119.914 -0.057 0.000 2.439 89 V HA 0.135 4.252 4.120 -0.005 0.000 0.271 89 V C -1.967 174.063 176.094 -0.107 0.000 1.040 89 V CA -1.180 61.010 62.300 -0.183 0.000 1.002 89 V CB -0.362 31.151 31.823 -0.517 0.000 1.000 89 V HN 0.511 nan 8.190 nan 0.000 0.477 90 P HA 0.026 nan 4.420 nan 0.000 0.264 90 P C -0.512 176.839 177.300 0.085 0.000 1.193 90 P CA 0.003 63.127 63.100 0.040 0.000 0.763 90 P CB 0.186 31.896 31.700 0.017 0.000 0.810 91 F N 4.880 124.848 119.950 0.030 0.000 2.472 91 F HA 0.207 4.731 4.527 -0.005 0.000 0.364 91 F C 0.081 175.936 175.800 0.092 0.000 1.090 91 F CA -0.218 57.831 58.000 0.082 0.000 1.188 91 F CB 0.235 39.300 39.000 0.108 0.000 1.105 91 F HN 0.123 nan 8.300 nan 0.000 0.536 92 I N 7.971 128.446 120.570 -0.159 0.000 2.336 92 I HA 0.334 4.501 4.170 -0.005 0.000 0.292 92 I C -0.108 175.952 176.117 -0.096 0.000 0.991 92 I CA -0.744 60.548 61.300 -0.014 0.000 1.227 92 I CB 1.063 39.139 38.000 0.127 0.000 1.366 92 I HN 0.452 nan 8.210 nan 0.000 0.466 93 I N 4.625 125.163 120.570 -0.052 0.000 2.465 93 I HA 0.560 4.727 4.170 -0.005 0.000 0.291 93 I C 0.469 176.313 176.117 -0.455 0.000 1.014 93 I CA -0.576 60.660 61.300 -0.106 0.000 1.093 93 I CB 2.258 40.323 38.000 0.109 0.000 1.267 93 I HN 0.633 nan 8.210 nan 0.000 0.431 94 G N 4.880 113.173 108.800 -0.845 0.000 2.388 94 G HA2 0.643 4.600 3.960 -0.005 0.000 0.330 94 G HA3 0.643 4.600 3.960 -0.005 0.000 0.330 94 G C -1.065 173.605 174.900 -0.383 0.000 1.142 94 G CA -0.409 44.016 45.100 -1.125 0.000 0.908 94 G HN 0.344 nan 8.290 nan 0.000 0.473 95 V N 0.992 120.773 119.914 -0.221 0.000 2.525 95 V HA 0.765 4.882 4.120 -0.005 0.000 0.299 95 V C 0.137 176.185 176.094 -0.076 0.000 1.034 95 V CA -0.595 61.653 62.300 -0.087 0.000 0.863 95 V CB 1.054 32.854 31.823 -0.039 0.000 0.999 95 V HN 1.190 nan 8.190 nan 0.000 0.423 96 A N 3.272 126.039 122.820 -0.089 0.000 2.423 96 A HA 1.099 5.415 4.320 -0.005 0.000 0.304 96 A C 0.062 177.424 177.584 -0.369 0.000 1.104 96 A CA -0.100 51.850 52.037 -0.144 0.000 0.757 96 A CB 2.210 21.187 19.000 -0.040 0.000 1.313 96 A HN 1.782 nan 8.150 nan 0.000 0.423 97 G N -0.936 107.636 108.800 -0.381 0.000 2.327 97 G HA2 0.526 4.483 3.960 -0.005 0.000 0.291 97 G HA3 0.526 4.483 3.960 -0.005 0.000 0.291 97 G C -0.286 174.480 174.900 -0.224 0.000 1.290 97 G CA 0.183 44.938 45.100 -0.576 0.000 0.857 97 G HN 1.662 nan 8.290 nan 0.000 0.520 98 S N -1.242 114.380 115.700 -0.130 0.000 2.579 98 S HA 0.402 4.869 4.470 -0.005 0.000 0.275 98 S C 1.018 175.659 174.600 0.068 0.000 1.345 98 S CA -0.094 58.105 58.200 -0.003 0.000 1.031 98 S CB 0.713 63.966 63.200 0.088 0.000 0.892 98 S HN 1.363 nan 8.310 nan 0.000 0.529 99 V N 3.936 123.906 119.914 0.093 0.000 2.752 99 V HA 0.229 4.346 4.120 -0.005 0.000 0.306 99 V C 1.375 177.644 176.094 0.291 0.000 1.099 99 V CA 1.400 63.811 62.300 0.185 0.000 1.240 99 V CB -0.406 31.523 31.823 0.177 0.000 0.887 99 V HN 1.732 nan 8.190 nan 0.000 0.499 100 A N 3.423 126.421 122.820 0.297 0.000 3.080 100 A HA -0.147 4.170 4.320 -0.005 0.000 0.254 100 A C 1.119 178.949 177.584 0.410 0.000 1.277 100 A CA 0.907 53.162 52.037 0.363 0.000 1.065 100 A CB -1.874 17.423 19.000 0.495 0.000 1.160 100 A HN 1.426 nan 8.150 nan 0.000 0.886 101 V N -1.030 119.076 119.914 0.320 0.000 3.650 101 V HA 0.476 4.593 4.120 -0.005 0.000 0.271 101 V C 1.776 178.034 176.094 0.272 0.000 1.281 101 V CA 2.237 64.773 62.300 0.394 0.000 1.120 101 V CB 0.169 32.133 31.823 0.235 0.000 0.856 101 V HN 2.427 nan 8.190 nan 0.000 0.443 102 G N 1.057 109.959 108.800 0.170 0.000 2.176 102 G HA2 -0.300 3.657 3.960 -0.005 0.000 0.232 102 G HA3 -0.300 3.657 3.960 -0.005 0.000 0.232 102 G C 1.045 175.987 174.900 0.070 0.000 0.986 102 G CA 0.550 45.706 45.100 0.093 0.000 0.643 102 G HN 0.597 nan 8.290 nan 0.000 0.522 103 K N 0.578 121.014 120.400 0.060 0.000 2.152 103 K HA -0.018 4.298 4.320 -0.005 0.000 0.206 103 K C 2.120 178.742 176.600 0.036 0.000 1.048 103 K CA 1.922 58.227 56.287 0.030 0.000 0.933 103 K CB -0.434 32.053 32.500 -0.022 0.000 0.721 103 K HN 0.267 nan 8.250 nan 0.000 0.447 104 S N 0.865 116.586 115.700 0.035 0.000 2.368 104 S HA -0.091 4.375 4.470 -0.005 0.000 0.225 104 S C 1.918 176.530 174.600 0.019 0.000 1.030 104 S CA 1.745 59.963 58.200 0.029 0.000 0.999 104 S CB -0.353 62.862 63.200 0.027 0.000 0.844 104 S HN 0.483 nan 8.310 nan 0.000 0.459 105 T N 1.671 116.232 114.554 0.011 0.000 2.708 105 T HA -0.098 4.249 4.350 -0.005 0.000 0.266 105 T C 2.037 176.744 174.700 0.010 0.000 1.037 105 T CA 1.706 63.798 62.100 -0.014 0.000 1.146 105 T CB -0.729 68.117 68.868 -0.037 0.000 0.865 105 T HN 0.399 nan 8.240 nan 0.000 0.435 106 T N 1.761 116.365 114.554 0.083 0.000 2.737 106 T HA -0.122 4.225 4.350 -0.005 0.000 0.269 106 T C 2.230 177.033 174.700 0.173 0.000 1.040 106 T CA 1.339 63.569 62.100 0.216 0.000 1.142 106 T CB -0.419 68.574 68.868 0.208 0.000 0.861 106 T HN 0.452 nan 8.240 nan 0.000 0.456 107 A N 1.169 124.038 122.820 0.082 0.000 1.903 107 A HA 0.055 4.372 4.320 -0.005 0.000 0.213 107 A C 2.341 179.941 177.584 0.027 0.000 1.185 107 A CA 0.825 52.895 52.037 0.055 0.000 0.628 107 A CB -0.369 18.650 19.000 0.031 0.000 0.830 107 A HN 0.361 nan 8.150 nan 0.000 0.446 108 R N -0.412 120.092 120.500 0.008 0.000 2.103 108 R HA -0.136 4.201 4.340 -0.005 0.000 0.242 108 R C 2.022 178.295 176.300 -0.045 0.000 1.142 108 R CA 1.687 57.775 56.100 -0.020 0.000 0.960 108 R CB -0.631 29.651 30.300 -0.030 0.000 0.858 108 R HN 0.389 nan 8.270 nan 0.000 0.439 109 V N 1.213 121.089 119.914 -0.062 0.000 2.307 109 V HA -0.220 3.897 4.120 -0.005 0.000 0.245 109 V C 2.203 178.262 176.094 -0.058 0.000 1.045 109 V CA 1.491 63.711 62.300 -0.133 0.000 1.024 109 V CB -0.472 31.137 31.823 -0.357 0.000 0.651 109 V HN 0.243 nan 8.190 nan 0.000 0.449 110 L N 0.162 121.417 121.223 0.054 0.000 2.079 110 L HA -0.230 4.107 4.340 -0.005 0.000 0.210 110 L C 2.483 179.315 176.870 -0.064 0.000 1.081 110 L CA 2.228 57.103 54.840 0.058 0.000 0.752 110 L CB -0.852 41.266 42.059 0.098 0.000 0.896 110 L HN 0.430 nan 8.230 nan 0.000 0.433 111 Q N -0.920 118.846 119.800 -0.056 0.000 2.096 111 Q HA -0.231 4.105 4.340 -0.005 0.000 0.204 111 Q C 2.098 178.026 176.000 -0.121 0.000 0.982 111 Q CA 1.857 57.608 55.803 -0.087 0.000 0.850 111 Q CB -0.161 28.548 28.738 -0.047 0.000 0.901 111 Q HN 0.663 nan 8.270 nan 0.000 0.422 112 A N 0.836 123.595 122.820 -0.102 0.000 1.873 112 A HA -0.141 4.176 4.320 -0.005 0.000 0.215 112 A C 2.066 179.567 177.584 -0.139 0.000 1.186 112 A CA 1.181 53.156 52.037 -0.102 0.000 0.616 112 A CB -0.712 18.235 19.000 -0.089 0.000 0.823 112 A HN 0.443 nan 8.150 nan 0.000 0.442 113 L N -0.608 120.523 121.223 -0.154 0.000 2.046 113 L HA -0.186 4.150 4.340 -0.005 0.000 0.208 113 L C 2.422 179.033 176.870 -0.431 0.000 1.077 113 L CA 1.262 55.986 54.840 -0.192 0.000 0.747 113 L CB -0.686 41.307 42.059 -0.110 0.000 0.896 113 L HN 0.385 nan 8.230 nan 0.000 0.432 114 L N -0.624 120.258 121.223 -0.569 0.000 2.313 114 L HA 0.011 4.347 4.340 -0.005 0.000 0.214 114 L C 2.731 179.205 176.870 -0.660 0.000 1.119 114 L CA 0.555 54.768 54.840 -1.045 0.000 0.809 114 L CB -0.694 40.797 42.059 -0.946 0.000 0.933 114 L HN 0.144 nan 8.230 nan 0.000 0.449 115 A N 0.309 122.935 122.820 -0.324 0.000 2.067 115 A HA -0.071 4.246 4.320 -0.005 0.000 0.219 115 A C 1.881 179.445 177.584 -0.033 0.000 1.158 115 A CA 0.865 52.820 52.037 -0.136 0.000 0.661 115 A CB -0.310 18.644 19.000 -0.077 0.000 0.801 115 A HN 0.326 nan 8.150 nan 0.000 0.452 116 R N -0.780 119.664 120.500 -0.093 0.000 3.534 116 R HA 0.143 4.479 4.340 -0.005 0.000 0.312 116 R C -1.023 175.339 176.300 0.102 0.000 1.419 116 R CA -0.532 55.600 56.100 0.054 0.000 1.262 116 R CB 0.131 30.447 30.300 0.026 0.000 1.437 116 R HN 0.489 nan 8.270 nan 0.000 0.627 117 W N 0.306 121.550 121.300 -0.092 0.000 2.481 117 W HA 0.258 4.917 4.660 -0.001 0.000 0.369 117 W C 0.400 176.684 176.519 -0.391 0.000 1.235 117 W CA -1.260 55.973 57.345 -0.186 0.000 1.344 117 W CB 0.388 29.710 29.460 -0.230 0.000 1.360 117 W HN 0.064 nan 8.180 nan 0.000 0.658 118 D N -0.284 120.000 120.400 -0.194 0.000 2.400 118 D HA 0.034 4.671 4.640 -0.005 0.000 0.238 118 D C 0.483 176.391 176.300 -0.654 0.000 1.157 118 D CA 0.909 54.515 54.000 -0.656 0.000 0.889 118 D CB 0.185 40.509 40.800 -0.793 0.000 1.199 118 D HN 0.542 nan 8.370 nan 0.000 0.436 119 H N -0.511 118.380 119.070 -0.299 0.000 3.612 119 H HA -0.236 4.317 4.556 -0.005 0.000 0.212 119 H C -0.271 175.077 175.328 0.034 0.000 1.041 119 H CA 1.037 57.052 56.048 -0.055 0.000 1.205 119 H CB -1.573 28.193 29.762 0.007 0.000 1.159 119 H HN 0.557 nan 8.280 nan 0.000 0.323 120 H N -1.849 117.308 119.070 0.144 0.000 2.935 120 H HA -0.079 4.475 4.556 -0.004 0.000 0.341 120 H C -2.272 173.117 175.328 0.101 0.000 1.161 120 H CA 0.477 56.587 56.048 0.102 0.000 1.135 120 H CB -1.147 28.654 29.762 0.067 0.000 1.605 120 H HN 0.501 nan 8.280 nan 0.000 0.409 121 P HA 0.054 nan 4.420 nan 0.000 0.267 121 P C 0.486 177.835 177.300 0.081 0.000 1.205 121 P CA -0.029 63.150 63.100 0.131 0.000 0.765 121 P CB 0.695 32.471 31.700 0.126 0.000 0.828 122 R N 2.907 123.456 120.500 0.082 0.000 2.343 122 R HA 0.260 4.596 4.340 -0.005 0.000 0.326 122 R C -1.038 175.279 176.300 0.029 0.000 1.055 122 R CA -0.169 55.961 56.100 0.049 0.000 0.961 122 R CB -0.167 30.162 30.300 0.048 0.000 0.978 122 R HN 0.251 nan 8.270 nan 0.000 0.443 123 V N 5.697 125.613 119.914 0.002 0.000 2.326 123 V HA 0.199 4.316 4.120 -0.005 0.000 0.281 123 V C -0.398 175.697 176.094 0.002 0.000 1.015 123 V CA -0.762 61.529 62.300 -0.014 0.000 0.823 123 V CB 1.310 33.086 31.823 -0.078 0.000 1.009 123 V HN 0.801 nan 8.190 nan 0.000 0.436 124 D N 3.413 123.831 120.400 0.031 0.000 2.229 124 D HA 0.582 5.219 4.640 -0.005 0.000 0.249 124 D C -0.639 175.699 176.300 0.064 0.000 1.027 124 D CA -0.284 53.747 54.000 0.052 0.000 0.923 124 D CB 2.798 43.648 40.800 0.083 0.000 1.174 124 D HN 0.381 nan 8.370 nan 0.000 0.443 125 L N 1.659 122.923 121.223 0.067 0.000 2.406 125 L HA 0.459 4.796 4.340 -0.005 0.000 0.272 125 L C -1.628 175.296 176.870 0.090 0.000 0.980 125 L CA -0.546 54.334 54.840 0.067 0.000 0.831 125 L CB 1.843 43.924 42.059 0.037 0.000 1.253 125 L HN 0.083 nan 8.230 nan 0.000 0.406 126 V N 3.417 123.400 119.914 0.114 0.000 2.588 126 V HA 0.646 4.763 4.120 -0.005 0.000 0.304 126 V C 0.088 176.246 176.094 0.107 0.000 1.042 126 V CA -0.184 62.187 62.300 0.118 0.000 0.877 126 V CB 2.235 34.169 31.823 0.185 0.000 0.996 126 V HN 0.899 nan 8.190 nan 0.000 0.425 127 T N -0.301 114.310 114.554 0.095 0.000 2.928 127 T HA 0.297 4.644 4.350 -0.005 0.000 0.284 127 T C 1.015 175.805 174.700 0.150 0.000 1.008 127 T CA 0.194 62.356 62.100 0.103 0.000 1.057 127 T CB 1.503 70.435 68.868 0.107 0.000 1.018 127 T HN 0.827 nan 8.240 nan 0.000 0.493 128 T N -1.438 113.203 114.554 0.144 0.000 3.215 128 T HA 0.044 4.391 4.350 -0.005 0.000 0.254 128 T C 0.927 175.805 174.700 0.298 0.000 1.149 128 T CA 0.095 62.332 62.100 0.228 0.000 1.042 128 T CB -0.419 68.421 68.868 -0.047 0.000 0.966 128 T HN 0.562 nan 8.240 nan 0.000 0.534 129 D N 2.365 122.858 120.400 0.154 0.000 2.097 129 D HA -0.026 4.611 4.640 -0.005 0.000 0.195 129 D C 2.397 178.637 176.300 -0.101 0.000 0.989 129 D CA 1.502 55.488 54.000 -0.023 0.000 0.827 129 D CB -0.870 39.929 40.800 -0.001 0.000 0.966 129 D HN 0.579 nan 8.370 nan 0.000 0.456 130 G N -0.596 108.146 108.800 -0.096 0.000 2.479 130 G HA2 -0.236 3.720 3.960 -0.005 0.000 0.220 130 G HA3 -0.236 3.720 3.960 -0.005 0.000 0.220 130 G C 1.052 175.665 174.900 -0.480 0.000 1.115 130 G CA 0.250 45.167 45.100 -0.304 0.000 0.757 130 G HN 0.253 nan 8.290 nan 0.000 0.560 131 F N 0.214 120.141 119.950 -0.039 0.000 2.727 131 F HA 0.418 4.942 4.527 -0.005 0.000 0.302 131 F C 1.068 176.817 175.800 -0.084 0.000 1.097 131 F CA -0.662 57.314 58.000 -0.041 0.000 1.330 131 F CB 0.120 39.114 39.000 -0.010 0.000 1.084 131 F HN -0.118 nan 8.300 nan 0.000 0.578 132 L N 0.390 121.567 121.223 -0.077 0.000 2.485 132 L HA -0.047 4.290 4.340 -0.005 0.000 0.275 132 L C 0.099 176.835 176.870 -0.224 0.000 1.207 132 L CA -0.063 54.560 54.840 -0.362 0.000 0.855 132 L CB 0.114 41.863 42.059 -0.516 0.000 1.114 132 L HN 0.110 nan 8.230 nan 0.000 0.485 133 Y N 3.481 123.710 120.300 -0.119 0.000 2.683 133 Y HA -0.014 4.533 4.550 -0.005 0.000 0.340 133 Y C -1.591 174.262 175.900 -0.078 0.000 1.245 133 Y CA -1.409 56.651 58.100 -0.066 0.000 1.485 133 Y CB -0.023 38.400 38.460 -0.061 0.000 1.328 133 Y HN 0.447 nan 8.280 nan 0.000 0.603 134 P HA -0.010 nan 4.420 nan 0.000 0.271 134 P C -0.103 177.203 177.300 0.010 0.000 1.233 134 P CA -0.005 63.122 63.100 0.046 0.000 0.789 134 P CB 0.720 32.439 31.700 0.033 0.000 0.951 135 N N 0.755 119.435 118.700 -0.035 0.000 2.084 135 N HA -0.157 4.580 4.740 -0.005 0.000 0.190 135 N C 1.763 177.245 175.510 -0.046 0.000 1.030 135 N CA 1.806 54.821 53.050 -0.060 0.000 0.849 135 N CB -1.229 37.207 38.487 -0.085 0.000 1.012 135 N HN 0.408 nan 8.380 nan 0.000 0.423 136 A N 0.770 123.567 122.820 -0.039 0.000 1.917 136 A HA -0.214 4.102 4.320 -0.005 0.000 0.219 136 A C 2.210 179.766 177.584 -0.048 0.000 1.182 136 A CA 2.039 54.053 52.037 -0.039 0.000 0.633 136 A CB -0.539 18.441 19.000 -0.033 0.000 0.819 136 A HN 0.365 nan 8.150 nan 0.000 0.448 137 E N -0.194 119.979 120.200 -0.045 0.000 2.170 137 E HA 0.012 4.359 4.350 -0.005 0.000 0.191 137 E C 1.783 178.311 176.600 -0.120 0.000 0.981 137 E CA 0.712 57.059 56.400 -0.089 0.000 0.830 137 E CB -0.354 29.297 29.700 -0.082 0.000 0.775 137 E HN 0.588 nan 8.360 nan 0.000 0.470 138 L N 0.135 121.319 121.223 -0.065 0.000 2.027 138 L HA -0.173 4.164 4.340 -0.005 0.000 0.206 138 L C 2.665 179.486 176.870 -0.081 0.000 1.074 138 L CA 1.479 56.280 54.840 -0.065 0.000 0.745 138 L CB -0.435 41.599 42.059 -0.042 0.000 0.898 138 L HN 0.188 nan 8.230 nan 0.000 0.433 139 Q N -0.371 119.385 119.800 -0.073 0.000 2.096 139 Q HA -0.289 4.048 4.340 -0.005 0.000 0.208 139 Q C 2.337 178.296 176.000 -0.068 0.000 0.993 139 Q CA 1.982 57.744 55.803 -0.069 0.000 0.862 139 Q CB -0.193 28.515 28.738 -0.051 0.000 0.915 139 Q HN 0.275 nan 8.270 nan 0.000 0.416 140 R N 0.391 120.847 120.500 -0.075 0.000 2.091 140 R HA -0.120 4.217 4.340 -0.005 0.000 0.238 140 R C 1.513 177.762 176.300 -0.085 0.000 1.136 140 R CA 1.429 57.483 56.100 -0.076 0.000 0.959 140 R CB 0.050 30.299 30.300 -0.085 0.000 0.856 140 R HN 0.131 nan 8.270 nan 0.000 0.437 141 R N 0.029 120.464 120.500 -0.107 0.000 2.310 141 R HA 0.058 4.395 4.340 -0.005 0.000 0.202 141 R C 0.033 176.288 176.300 -0.075 0.000 0.933 141 R CA 0.264 56.301 56.100 -0.103 0.000 1.054 141 R CB -0.021 30.194 30.300 -0.142 0.000 0.985 141 R HN 0.278 nan 8.270 nan 0.000 0.489 142 N N 0.016 118.674 118.700 -0.070 0.000 2.747 142 N HA -0.159 4.577 4.740 -0.005 0.000 0.249 142 N C -0.476 174.990 175.510 -0.072 0.000 1.107 142 N CA 0.596 53.609 53.050 -0.063 0.000 0.707 142 N CB -1.021 37.439 38.487 -0.045 0.000 1.054 142 N HN 0.242 nan 8.380 nan 0.000 0.555 143 L N -0.988 120.186 121.223 -0.081 0.000 3.014 143 L HA 0.272 4.608 4.340 -0.005 0.000 0.263 143 L C 1.416 178.237 176.870 -0.081 0.000 1.207 143 L CA -0.411 54.386 54.840 -0.070 0.000 1.017 143 L CB 0.050 42.087 42.059 -0.037 0.000 1.360 143 L HN 0.174 nan 8.230 nan 0.000 0.560 144 M N -0.526 118.978 119.600 -0.160 0.000 2.539 144 M HA -0.091 4.386 4.480 -0.005 0.000 0.261 144 M C 0.826 176.989 176.300 -0.229 0.000 1.069 144 M CA 1.559 56.733 55.300 -0.210 0.000 1.081 144 M CB -0.953 31.475 32.600 -0.286 0.000 1.412 144 M HN 0.355 nan 8.290 nan 0.000 0.482 145 H N -1.234 117.893 119.070 0.094 0.000 2.510 145 H HA 0.292 4.845 4.556 -0.005 0.000 0.266 145 H C 0.455 175.825 175.328 0.070 0.000 1.146 145 H CA -0.194 55.925 56.048 0.119 0.000 0.993 145 H CB 0.632 30.449 29.762 0.092 0.000 1.727 145 H HN 0.072 nan 8.280 nan 0.000 0.590 146 R N 0.556 121.125 120.500 0.114 0.000 2.616 146 R HA 0.113 4.450 4.340 -0.005 0.000 0.427 146 R C -0.176 176.294 176.300 0.283 0.000 1.030 146 R CA -0.349 55.803 56.100 0.087 0.000 1.133 146 R CB 0.595 30.756 30.300 -0.232 0.000 1.444 146 R HN 0.077 nan 8.270 nan 0.000 0.578 147 K N 1.068 121.588 120.400 0.200 0.000 2.405 147 K HA 0.024 4.341 4.320 -0.005 0.000 0.276 147 K C 0.901 177.593 176.600 0.153 0.000 1.099 147 K CA 1.419 57.762 56.287 0.094 0.000 1.120 147 K CB 0.053 32.603 32.500 0.082 0.000 0.877 147 K HN 0.496 nan 8.250 nan 0.000 0.472 148 G N 3.506 112.341 108.800 0.058 0.000 2.253 148 G HA2 -0.234 3.723 3.960 -0.005 0.000 0.209 148 G HA3 -0.234 3.723 3.960 -0.005 0.000 0.209 148 G C -0.122 174.910 174.900 0.221 0.000 0.997 148 G CA -0.616 44.583 45.100 0.165 0.000 0.640 148 G HN 0.483 nan 8.290 nan 0.000 0.496 149 F N 1.234 121.257 119.950 0.122 0.000 2.444 149 F HA 0.452 4.976 4.527 -0.005 0.000 0.331 149 F C -0.290 175.648 175.800 0.230 0.000 1.167 149 F CA -1.153 56.925 58.000 0.131 0.000 1.262 149 F CB 0.711 39.754 39.000 0.071 0.000 1.196 149 F HN -0.174 nan 8.300 nan 0.000 0.583 150 P HA -0.222 nan 4.420 nan 0.000 0.216 150 P C 1.206 178.704 177.300 0.330 0.000 1.153 150 P CA 1.815 65.091 63.100 0.294 0.000 0.858 150 P CB 0.000 31.805 31.700 0.175 0.000 0.789 151 E N -0.318 120.048 120.200 0.276 0.000 2.482 151 E HA -0.054 4.293 4.350 -0.005 0.000 0.196 151 E C 1.370 178.129 176.600 0.266 0.000 1.047 151 E CA 1.033 57.573 56.400 0.234 0.000 0.869 151 E CB -0.850 28.944 29.700 0.157 0.000 0.836 151 E HN 0.297 nan 8.360 nan 0.000 0.520 152 S N -0.593 115.221 115.700 0.190 0.000 2.603 152 S HA 0.012 4.479 4.470 -0.005 0.000 0.220 152 S C 0.140 174.602 174.600 -0.229 0.000 0.967 152 S CA -0.447 57.776 58.200 0.038 0.000 0.920 152 S CB -0.597 62.536 63.200 -0.111 0.000 0.773 152 S HN 0.195 nan 8.310 nan 0.000 0.529 153 Y N 1.602 121.868 120.300 -0.056 0.000 2.387 153 Y HA 0.481 5.028 4.550 -0.005 0.000 0.336 153 Y C 0.498 176.038 175.900 -0.599 0.000 1.067 153 Y CA -1.439 56.484 58.100 -0.294 0.000 1.114 153 Y CB 0.693 39.081 38.460 -0.120 0.000 1.208 153 Y HN 0.040 nan 8.280 nan 0.000 0.458 154 N N 3.044 121.321 118.700 -0.706 0.000 2.819 154 N HA 0.025 4.762 4.740 -0.005 0.000 0.284 154 N C 0.812 176.279 175.510 -0.072 0.000 1.196 154 N CA 0.288 53.074 53.050 -0.440 0.000 1.114 154 N CB 0.003 38.325 38.487 -0.275 0.000 1.437 154 N HN 0.722 nan 8.380 nan 0.000 0.518 155 R N 0.976 121.462 120.500 -0.023 0.000 2.127 155 R HA -0.088 4.249 4.340 -0.005 0.000 0.238 155 R C 1.844 178.115 176.300 -0.049 0.000 1.134 155 R CA 1.020 57.094 56.100 -0.043 0.000 0.975 155 R CB 0.107 30.402 30.300 -0.008 0.000 0.865 155 R HN 0.434 nan 8.270 nan 0.000 0.447 156 R N 0.308 120.814 120.500 0.011 0.000 2.073 156 R HA -0.101 4.236 4.340 -0.005 0.000 0.234 156 R C 2.213 178.528 176.300 0.026 0.000 1.134 156 R CA 1.527 57.641 56.100 0.024 0.000 0.952 156 R CB -0.200 30.138 30.300 0.062 0.000 0.850 156 R HN 0.210 nan 8.270 nan 0.000 0.433 157 A N 0.702 123.560 122.820 0.064 0.000 1.930 157 A HA -0.152 4.164 4.320 -0.005 0.000 0.217 157 A C 1.979 179.591 177.584 0.046 0.000 1.175 157 A CA 1.046 53.167 52.037 0.140 0.000 0.627 157 A CB -0.466 18.690 19.000 0.260 0.000 0.815 157 A HN 0.345 nan 8.150 nan 0.000 0.443 158 L N -1.279 119.779 121.223 -0.274 0.000 2.027 158 L HA -0.109 4.228 4.340 -0.005 0.000 0.206 158 L C 2.374 179.071 176.870 -0.288 0.000 1.074 158 L CA 2.614 56.981 54.840 -0.789 0.000 0.745 158 L CB -0.508 41.066 42.059 -0.807 0.000 0.898 158 L HN 0.398 nan 8.230 nan 0.000 0.433 159 M N -0.348 119.156 119.600 -0.160 0.000 2.117 159 M HA -0.178 4.299 4.480 -0.005 0.000 0.262 159 M C 2.381 178.666 176.300 -0.024 0.000 1.065 159 M CA 1.702 56.952 55.300 -0.084 0.000 1.114 159 M CB -0.463 32.094 32.600 -0.072 0.000 1.361 159 M HN 0.178 nan 8.290 nan 0.000 0.408 160 R N -1.471 119.039 120.500 0.017 0.000 2.091 160 R HA -0.188 4.149 4.340 -0.005 0.000 0.238 160 R C 2.192 178.543 176.300 0.084 0.000 1.136 160 R CA 1.908 58.040 56.100 0.053 0.000 0.959 160 R CB -0.848 29.504 30.300 0.087 0.000 0.856 160 R HN 0.446 nan 8.270 nan 0.000 0.437 161 F N 0.952 120.899 119.950 -0.005 0.000 2.075 161 F HA -0.203 4.322 4.527 -0.005 0.000 0.297 161 F C 2.065 177.875 175.800 0.017 0.000 1.113 161 F CA 1.421 59.451 58.000 0.049 0.000 1.218 161 F CB -0.300 38.781 39.000 0.134 0.000 0.984 161 F HN -0.283 nan 8.300 nan 0.000 0.472 162 V N -0.522 119.408 119.914 0.025 0.000 2.548 162 V HA -0.244 3.873 4.120 -0.005 0.000 0.249 162 V C 2.253 178.281 176.094 -0.109 0.000 1.055 162 V CA 2.187 64.455 62.300 -0.054 0.000 1.065 162 V CB -1.035 30.822 31.823 0.056 0.000 0.681 162 V HN 0.425 nan 8.190 nan 0.000 0.462 163 T N -0.618 113.889 114.554 -0.079 0.000 2.777 163 T HA -0.183 4.164 4.350 -0.005 0.000 0.266 163 T C 2.173 176.813 174.700 -0.100 0.000 1.040 163 T CA 1.798 63.855 62.100 -0.072 0.000 1.141 163 T CB -0.279 68.562 68.868 -0.046 0.000 0.868 163 T HN 0.526 nan 8.240 nan 0.000 0.444 164 S N 0.603 116.229 115.700 -0.124 0.000 2.365 164 S HA -0.150 4.317 4.470 -0.005 0.000 0.225 164 S C 2.144 176.631 174.600 -0.188 0.000 1.039 164 S CA 1.627 59.736 58.200 -0.152 0.000 1.033 164 S CB -0.620 62.482 63.200 -0.163 0.000 0.887 164 S HN 0.279 nan 8.310 nan 0.000 0.447 165 V N 1.650 121.396 119.914 -0.279 0.000 2.307 165 V HA -0.102 4.015 4.120 -0.005 0.000 0.245 165 V C 2.588 178.603 176.094 -0.131 0.000 1.045 165 V CA 2.245 64.404 62.300 -0.235 0.000 1.024 165 V CB -0.647 30.979 31.823 -0.328 0.000 0.651 165 V HN 0.544 nan 8.190 nan 0.000 0.449 166 K N 0.557 120.885 120.400 -0.121 0.000 2.217 166 K HA -0.130 4.187 4.320 -0.005 0.000 0.202 166 K C 2.180 178.710 176.600 -0.118 0.000 1.051 166 K CA 1.355 57.577 56.287 -0.107 0.000 0.952 166 K CB -0.193 32.254 32.500 -0.090 0.000 0.736 166 K HN 0.569 nan 8.250 nan 0.000 0.453 167 S N -0.808 114.836 115.700 -0.094 0.000 2.555 167 S HA 0.036 4.503 4.470 -0.005 0.000 0.230 167 S C 1.167 175.727 174.600 -0.067 0.000 0.978 167 S CA 0.743 58.899 58.200 -0.073 0.000 0.934 167 S CB -0.094 63.072 63.200 -0.056 0.000 0.766 167 S HN 0.524 nan 8.310 nan 0.000 0.533 168 G N 1.097 109.856 108.800 -0.068 0.000 2.134 168 G HA2 -0.221 3.736 3.960 -0.005 0.000 0.209 168 G HA3 -0.221 3.736 3.960 -0.005 0.000 0.209 168 G C 0.085 174.964 174.900 -0.035 0.000 0.993 168 G CA 0.132 45.205 45.100 -0.044 0.000 0.669 168 G HN 1.438 nan 8.290 nan 0.000 0.519 169 S N -0.477 115.189 115.700 -0.056 0.000 2.569 169 S HA 0.350 4.817 4.470 -0.005 0.000 0.274 169 S C 1.016 175.619 174.600 0.004 0.000 1.353 169 S CA 0.721 58.879 58.200 -0.070 0.000 1.023 169 S CB 1.245 64.362 63.200 -0.137 0.000 0.876 169 S HN 0.101 nan 8.310 nan 0.000 0.540 170 D N 0.358 120.768 120.400 0.017 0.000 2.213 170 D HA 0.140 4.777 4.640 -0.005 0.000 0.205 170 D C 0.195 176.681 176.300 0.309 0.000 0.961 170 D CA 1.352 55.483 54.000 0.218 0.000 0.853 170 D CB -0.107 40.824 40.800 0.218 0.000 0.967 170 D HN 0.810 nan 8.370 nan 0.000 0.496 171 Y N -1.711 118.632 120.300 0.072 0.000 2.552 171 Y HA 0.660 5.206 4.550 -0.006 0.000 0.337 171 Y C -1.643 174.275 175.900 0.029 0.000 1.094 171 Y CA -1.620 56.505 58.100 0.042 0.000 1.028 171 Y CB 1.104 39.595 38.460 0.053 0.000 1.321 171 Y HN -0.136 nan 8.280 nan 0.000 0.456 172 A N 1.609 124.547 122.820 0.197 0.000 2.475 172 A HA 0.810 5.127 4.320 -0.005 0.000 0.301 172 A C -1.566 176.301 177.584 0.472 0.000 1.059 172 A CA -0.735 51.408 52.037 0.177 0.000 0.710 172 A CB 1.124 20.008 19.000 -0.192 0.000 1.288 172 A HN 0.994 nan 8.150 nan 0.000 0.408 173 C N 1.258 120.857 119.300 0.498 0.000 2.417 173 C HA 0.905 5.362 4.460 -0.005 0.000 0.324 173 C C 0.673 175.834 174.990 0.286 0.000 1.240 173 C CA -0.222 59.023 59.018 0.379 0.000 1.632 173 C CB 0.721 28.604 27.740 0.239 0.000 2.241 173 C HN 1.141 nan 8.230 nan 0.000 0.499 174 A N 4.196 127.001 122.820 -0.025 0.000 2.365 174 A HA 0.938 5.255 4.320 -0.005 0.000 0.318 174 A C -2.781 174.583 177.584 -0.366 0.000 1.091 174 A CA -1.258 50.515 52.037 -0.440 0.000 0.763 174 A CB 0.877 19.386 19.000 -0.818 0.000 1.248 174 A HN 0.637 nan 8.150 nan 0.000 0.442 175 P HA 0.458 nan 4.420 nan 0.000 0.277 175 P C -0.768 176.359 177.300 -0.288 0.000 1.276 175 P CA -0.355 62.566 63.100 -0.299 0.000 0.788 175 P CB 0.612 32.153 31.700 -0.265 0.000 1.114 176 V N -0.007 119.820 119.914 -0.145 0.000 2.709 176 V HA 0.309 4.425 4.120 -0.005 0.000 0.308 176 V C -0.977 175.125 176.094 0.012 0.000 1.062 176 V CA -0.589 61.669 62.300 -0.069 0.000 0.901 176 V CB 1.606 33.403 31.823 -0.042 0.000 1.003 176 V HN 0.424 nan 8.190 nan 0.000 0.425 177 Y N 2.688 122.924 120.300 -0.106 0.000 2.342 177 Y HA 0.599 5.145 4.550 -0.005 0.000 0.334 177 Y C 0.495 176.345 175.900 -0.083 0.000 1.067 177 Y CA -0.205 57.823 58.100 -0.120 0.000 1.128 177 Y CB 1.933 40.292 38.460 -0.167 0.000 1.200 177 Y HN 0.641 nan 8.280 nan 0.000 0.464 178 S N 5.146 120.541 115.700 -0.509 0.000 2.438 178 S HA 0.224 4.690 4.470 -0.005 0.000 0.293 178 S C 0.617 174.862 174.600 -0.592 0.000 1.141 178 S CA -0.462 57.518 58.200 -0.367 0.000 1.080 178 S CB 0.196 63.308 63.200 -0.147 0.000 0.978 178 S HN 0.917 nan 8.310 nan 0.000 0.479 179 H N 3.968 122.968 119.070 -0.117 0.000 2.363 179 H HA -0.040 4.513 4.556 -0.005 0.000 0.301 179 H C 1.789 177.163 175.328 0.076 0.000 1.074 179 H CA 1.370 57.470 56.048 0.086 0.000 1.354 179 H CB -0.025 29.859 29.762 0.202 0.000 1.397 179 H HN 0.550 nan 8.280 nan 0.000 0.516 180 L N 1.183 122.430 121.223 0.041 0.000 1.976 180 L HA -0.271 4.066 4.340 -0.005 0.000 0.223 180 L C 2.129 178.897 176.870 -0.171 0.000 1.081 180 L CA 1.992 56.751 54.840 -0.135 0.000 0.784 180 L CB -0.817 40.995 42.059 -0.411 0.000 0.896 180 L HN 0.375 nan 8.230 nan 0.000 0.438 181 H N -2.659 116.396 119.070 -0.025 0.000 2.548 181 H HA -0.007 4.546 4.556 -0.005 0.000 0.265 181 H C 0.398 175.655 175.328 -0.119 0.000 0.969 181 H CA 0.635 56.643 56.048 -0.068 0.000 1.155 181 H CB -0.079 29.615 29.762 -0.115 0.000 1.394 181 H HN 0.502 nan 8.280 nan 0.000 0.570 182 Y N 1.023 121.154 120.300 -0.282 0.000 4.490 182 Y HA -0.285 4.262 4.550 -0.005 0.000 0.233 182 Y C -0.780 174.919 175.900 -0.336 0.000 1.101 182 Y CA 0.713 58.642 58.100 -0.285 0.000 2.010 182 Y CB -1.232 37.003 38.460 -0.376 0.000 1.622 182 Y HN 0.300 nan 8.280 nan 0.000 0.675 183 D N -0.924 119.132 120.400 -0.573 0.000 2.615 183 D HA 0.439 5.076 4.640 -0.005 0.000 0.267 183 D C -0.395 175.686 176.300 -0.366 0.000 1.236 183 D CA -0.403 53.393 54.000 -0.340 0.000 0.839 183 D CB 1.203 41.892 40.800 -0.185 0.000 1.380 183 D HN -0.053 nan 8.370 nan 0.000 0.433 184 I N 1.602 122.133 120.570 -0.065 0.000 2.634 184 I HA 0.192 4.359 4.170 -0.005 0.000 0.284 184 I C 0.497 176.571 176.117 -0.070 0.000 1.124 184 I CA -0.111 61.184 61.300 -0.009 0.000 1.417 184 I CB 0.422 38.438 38.000 0.027 0.000 1.396 184 I HN 0.329 nan 8.210 nan 0.000 0.571 185 I N 7.444 127.977 120.570 -0.061 0.000 2.312 185 I HA 0.176 4.343 4.170 -0.005 0.000 0.291 185 I C -1.994 174.095 176.117 -0.046 0.000 1.031 185 I CA -1.683 59.584 61.300 -0.056 0.000 1.293 185 I CB 0.480 38.459 38.000 -0.036 0.000 1.403 185 I HN 0.271 nan 8.210 nan 0.000 0.484 186 P HA 0.007 nan 4.420 nan 0.000 0.258 186 P C 0.941 178.222 177.300 -0.032 0.000 1.172 186 P CA 0.800 63.876 63.100 -0.040 0.000 0.762 186 P CB 0.495 32.167 31.700 -0.046 0.000 0.764 187 G N 2.214 111.000 108.800 -0.025 0.000 2.225 187 G HA2 -0.195 3.762 3.960 -0.005 0.000 0.254 187 G HA3 -0.195 3.762 3.960 -0.005 0.000 0.254 187 G C 0.409 175.298 174.900 -0.019 0.000 0.988 187 G CA -0.011 45.078 45.100 -0.018 0.000 0.625 187 G HN 0.869 nan 8.290 nan 0.000 0.527 188 A N 0.625 123.430 122.820 -0.026 0.000 2.363 188 A HA 0.662 4.978 4.320 -0.005 0.000 0.270 188 A C 0.334 177.898 177.584 -0.033 0.000 1.121 188 A CA 0.647 52.669 52.037 -0.026 0.000 0.800 188 A CB 0.276 19.260 19.000 -0.027 0.000 1.052 188 A HN 1.020 nan 8.150 nan 0.000 0.493 189 E N 1.903 122.088 120.200 -0.024 0.000 2.314 189 E HA 0.478 4.825 4.350 -0.005 0.000 0.272 189 E C -0.939 175.651 176.600 -0.016 0.000 0.884 189 E CA -0.865 55.520 56.400 -0.025 0.000 0.753 189 E CB 1.342 31.044 29.700 0.003 0.000 1.213 189 E HN 0.647 nan 8.360 nan 0.000 0.432 190 Q N 2.060 121.844 119.800 -0.027 0.000 2.257 190 Q HA 0.422 4.758 4.340 -0.005 0.000 0.255 190 Q C -1.445 174.603 176.000 0.080 0.000 0.920 190 Q CA -0.757 55.051 55.803 0.009 0.000 0.927 190 Q CB 1.632 30.357 28.738 -0.021 0.000 1.229 190 Q HN 0.497 nan 8.270 nan 0.000 0.433 191 V N 4.592 124.565 119.914 0.097 0.000 2.448 191 V HA 0.448 4.565 4.120 -0.005 0.000 0.295 191 V C -0.693 175.490 176.094 0.150 0.000 1.025 191 V CA -0.718 61.667 62.300 0.142 0.000 0.859 191 V CB 1.812 33.674 31.823 0.065 0.000 0.988 191 V HN 0.627 nan 8.190 nan 0.000 0.431 192 V N 6.043 126.087 119.914 0.217 0.000 2.487 192 V HA 0.547 4.663 4.120 -0.005 0.000 0.298 192 V C -0.124 176.013 176.094 0.072 0.000 1.028 192 V CA -0.682 61.710 62.300 0.153 0.000 0.860 192 V CB 2.078 34.058 31.823 0.262 0.000 0.991 192 V HN 0.820 nan 8.190 nan 0.000 0.427 193 R N 4.764 125.233 120.500 -0.051 0.000 2.363 193 R HA 0.352 4.689 4.340 -0.005 0.000 0.297 193 R C 0.194 176.180 176.300 -0.524 0.000 1.208 193 R CA -0.561 55.418 56.100 -0.201 0.000 1.121 193 R CB 0.387 30.522 30.300 -0.276 0.000 1.124 193 R HN 1.086 nan 8.270 nan 0.000 0.561 194 H N -0.028 119.067 119.070 0.042 0.000 2.415 194 H HA -0.110 4.443 4.556 -0.005 0.000 0.323 194 H C -2.285 173.063 175.328 0.033 0.000 1.035 194 H CA -0.539 55.522 56.048 0.021 0.000 1.098 194 H CB -1.434 28.343 29.762 0.024 0.000 1.575 194 H HN 0.343 nan 8.280 nan 0.000 0.387 195 P HA 0.009 nan 4.420 nan 0.000 0.271 195 P C 0.700 178.058 177.300 0.096 0.000 1.244 195 P CA -0.114 63.014 63.100 0.045 0.000 0.793 195 P CB 1.076 32.799 31.700 0.038 0.000 0.984 196 D N -0.404 120.056 120.400 0.099 0.000 2.240 196 D HA 0.138 4.775 4.640 -0.005 0.000 0.206 196 D C 0.683 177.063 176.300 0.133 0.000 0.963 196 D CA 1.153 55.222 54.000 0.115 0.000 0.863 196 D CB 0.447 41.317 40.800 0.117 0.000 0.973 196 D HN 0.328 nan 8.370 nan 0.000 0.501 197 I N 1.172 121.807 120.570 0.109 0.000 2.582 197 I HA 0.267 4.434 4.170 -0.005 0.000 0.292 197 I C -1.228 174.951 176.117 0.103 0.000 1.066 197 I CA -0.987 60.397 61.300 0.139 0.000 1.053 197 I CB 2.943 40.989 38.000 0.077 0.000 1.241 197 I HN -0.216 nan 8.210 nan 0.000 0.421 198 L N 7.569 128.865 121.223 0.121 0.000 2.356 198 L HA 0.639 4.975 4.340 -0.005 0.000 0.277 198 L C -1.182 175.743 176.870 0.091 0.000 0.996 198 L CA -0.084 54.818 54.840 0.103 0.000 0.822 198 L CB 1.524 43.647 42.059 0.106 0.000 1.256 198 L HN 0.405 nan 8.230 nan 0.000 0.413 199 I N 5.517 126.129 120.570 0.071 0.000 2.377 199 I HA 0.410 4.577 4.170 -0.005 0.000 0.293 199 I C -0.972 175.168 176.117 0.039 0.000 0.987 199 I CA -0.688 60.629 61.300 0.029 0.000 1.185 199 I CB 1.810 39.820 38.000 0.018 0.000 1.341 199 I HN 0.494 nan 8.210 nan 0.000 0.455 200 L N 6.925 128.132 121.223 -0.027 0.000 2.349 200 L HA 0.499 4.836 4.340 -0.005 0.000 0.278 200 L C -0.655 176.190 176.870 -0.043 0.000 0.996 200 L CA 0.030 54.881 54.840 0.018 0.000 0.825 200 L CB 1.349 43.465 42.059 0.095 0.000 1.243 200 L HN 0.548 nan 8.230 nan 0.000 0.412 201 E N 3.909 124.114 120.200 0.008 0.000 2.199 201 E HA 0.757 5.104 4.350 -0.005 0.000 0.265 201 E C -1.132 175.472 176.600 0.008 0.000 0.882 201 E CA -0.540 55.857 56.400 -0.005 0.000 0.759 201 E CB 1.971 31.679 29.700 0.013 0.000 1.148 201 E HN 0.850 nan 8.360 nan 0.000 0.412 202 G N 2.747 111.536 108.800 -0.019 0.000 2.489 202 G HA2 0.179 4.136 3.960 -0.005 0.000 0.291 202 G HA3 0.179 4.136 3.960 -0.005 0.000 0.291 202 G C 0.474 175.338 174.900 -0.059 0.000 1.487 202 G CA -0.660 44.417 45.100 -0.038 0.000 0.795 202 G HN 0.493 nan 8.290 nan 0.000 0.513 203 L N -0.288 120.898 121.223 -0.061 0.000 2.012 203 L HA -0.092 4.245 4.340 -0.005 0.000 0.210 203 L C 2.101 178.927 176.870 -0.074 0.000 1.073 203 L CA 1.768 56.569 54.840 -0.064 0.000 0.748 203 L CB -0.144 41.896 42.059 -0.032 0.000 0.891 203 L HN 0.555 nan 8.230 nan 0.000 0.431 204 N N -1.415 117.215 118.700 -0.118 0.000 2.187 204 N HA 0.023 4.760 4.740 -0.005 0.000 0.212 204 N C 1.476 176.959 175.510 -0.044 0.000 1.152 204 N CA 0.043 53.045 53.050 -0.080 0.000 0.872 204 N CB 0.691 39.113 38.487 -0.109 0.000 1.025 204 N HN 0.143 nan 8.380 nan 0.000 0.514 205 V N -1.312 118.594 119.914 -0.013 0.000 2.660 205 V HA -0.178 3.939 4.120 -0.005 0.000 0.257 205 V C 1.394 177.617 176.094 0.216 0.000 1.088 205 V CA 1.527 63.896 62.300 0.114 0.000 1.106 205 V CB -0.630 31.320 31.823 0.211 0.000 0.686 205 V HN 0.351 nan 8.190 nan 0.000 0.481 206 L N -0.498 120.829 121.223 0.174 0.000 2.591 206 L HA 0.187 4.524 4.340 -0.005 0.000 0.228 206 L C 1.524 178.430 176.870 0.060 0.000 1.133 206 L CA 0.155 55.102 54.840 0.178 0.000 0.880 206 L CB -0.169 42.011 42.059 0.201 0.000 1.033 206 L HN 0.453 nan 8.230 nan 0.000 0.450 207 Q N 0.174 119.986 119.800 0.020 0.000 2.428 207 Q HA -0.008 4.329 4.340 -0.005 0.000 0.276 207 Q C 0.067 176.045 176.000 -0.036 0.000 1.059 207 Q CA 0.744 56.543 55.803 -0.007 0.000 0.923 207 Q CB 0.910 29.638 28.738 -0.017 0.000 1.283 207 Q HN -0.006 nan 8.270 nan 0.000 0.447 208 T N 0.294 114.832 114.554 -0.027 0.000 2.926 208 T HA 0.855 5.202 4.350 -0.005 0.000 0.289 208 T C -0.780 173.904 174.700 -0.027 0.000 1.054 208 T CA 0.098 62.175 62.100 -0.039 0.000 1.015 208 T CB 1.673 70.521 68.868 -0.033 0.000 1.167 208 T HN 0.793 nan 8.240 nan 0.000 0.526 209 G N 1.254 110.036 108.800 -0.030 0.000 2.495 209 G HA2 0.516 4.473 3.960 -0.005 0.000 0.294 209 G HA3 0.516 4.473 3.960 -0.005 0.000 0.294 209 G C -2.465 172.423 174.900 -0.019 0.000 1.397 209 G CA -0.743 44.345 45.100 -0.019 0.000 0.790 209 G HN 0.504 nan 8.290 nan 0.000 0.486 210 P HA 0.160 nan 4.420 nan 0.000 0.252 210 P C 0.348 177.640 177.300 -0.013 0.000 1.265 210 P CA 0.796 63.891 63.100 -0.010 0.000 0.775 210 P CB 0.375 32.074 31.700 -0.003 0.000 1.128 211 T N -0.476 114.067 114.554 -0.019 0.000 2.864 211 T HA 0.402 4.749 4.350 -0.005 0.000 0.299 211 T C -1.164 173.514 174.700 -0.038 0.000 1.166 211 T CA -0.791 61.295 62.100 -0.023 0.000 1.007 211 T CB 1.050 69.908 68.868 -0.016 0.000 1.219 211 T HN -0.176 nan 8.240 nan 0.000 0.506 212 L N 3.786 124.985 121.223 -0.041 0.000 2.513 212 L HA 0.454 4.790 4.340 -0.005 0.000 0.272 212 L C -0.203 176.620 176.870 -0.077 0.000 1.187 212 L CA 1.003 55.808 54.840 -0.058 0.000 0.895 212 L CB -0.211 41.818 42.059 -0.050 0.000 1.147 212 L HN 0.683 nan 8.230 nan 0.000 0.483 213 M N 3.274 122.807 119.600 -0.111 0.000 2.819 213 M HA 0.258 4.735 4.480 -0.005 0.000 0.300 213 M C 1.015 177.176 176.300 -0.231 0.000 1.237 213 M CA -0.982 54.231 55.300 -0.144 0.000 0.813 213 M CB 1.468 33.989 32.600 -0.131 0.000 1.755 213 M HN 0.203 nan 8.290 nan 0.000 0.484 214 V N 0.633 120.385 119.914 -0.269 0.000 2.469 214 V HA -0.229 3.888 4.120 -0.005 0.000 0.251 214 V C 2.330 177.849 176.094 -0.958 0.000 1.064 214 V CA 2.683 64.739 62.300 -0.408 0.000 1.066 214 V CB -0.504 31.172 31.823 -0.246 0.000 0.667 214 V HN 1.050 nan 8.190 nan 0.000 0.461 215 S N -0.998 114.201 115.700 -0.835 0.000 2.474 215 S HA -0.177 4.289 4.470 -0.005 0.000 0.235 215 S C 1.487 175.720 174.600 -0.612 0.000 0.997 215 S CA 1.284 58.884 58.200 -1.000 0.000 0.949 215 S CB -0.367 62.626 63.200 -0.345 0.000 0.766 215 S HN 0.671 nan 8.310 nan 0.000 0.517 216 D N 1.410 121.569 120.400 -0.402 0.000 2.317 216 D HA 0.118 4.755 4.640 -0.005 0.000 0.211 216 D C 1.536 177.727 176.300 -0.181 0.000 0.966 216 D CA 0.582 54.451 54.000 -0.219 0.000 0.876 216 D CB 0.038 40.751 40.800 -0.145 0.000 0.927 216 D HN 0.456 nan 8.370 nan 0.000 0.519 217 L N -0.099 120.961 121.223 -0.273 0.000 2.567 217 L HA 0.164 4.501 4.340 -0.005 0.000 0.225 217 L C 0.752 177.633 176.870 0.017 0.000 1.119 217 L CA -0.047 54.725 54.840 -0.113 0.000 0.871 217 L CB -0.122 41.880 42.059 -0.094 0.000 1.036 217 L HN -0.142 nan 8.230 nan 0.000 0.459 218 F N 1.297 121.224 119.950 -0.038 0.000 2.495 218 F HA -0.011 4.512 4.527 -0.006 0.000 0.365 218 F C 1.307 177.049 175.800 -0.096 0.000 1.090 218 F CA -0.689 57.272 58.000 -0.065 0.000 1.235 218 F CB 0.924 39.901 39.000 -0.039 0.000 1.119 218 F HN 0.060 nan 8.300 nan 0.000 0.562 219 D N 2.622 123.002 120.400 -0.034 0.000 2.333 219 D HA 0.009 4.646 4.640 -0.005 0.000 0.208 219 D C -0.307 175.984 176.300 -0.014 0.000 0.984 219 D CA 1.035 54.919 54.000 -0.193 0.000 0.873 219 D CB 0.528 40.885 40.800 -0.737 0.000 0.935 219 D HN 0.284 nan 8.370 nan 0.000 0.521 220 F N 0.630 120.509 119.950 -0.119 0.000 2.650 220 F HA 0.259 4.783 4.527 -0.005 0.000 0.310 220 F C -1.334 174.475 175.800 0.014 0.000 1.112 220 F CA -0.777 57.259 58.000 0.061 0.000 0.986 220 F CB 1.695 40.841 39.000 0.243 0.000 1.285 220 F HN -0.245 nan 8.300 nan 0.000 0.440 221 S N 4.935 120.447 115.700 -0.313 0.000 2.569 221 S HA 0.891 5.358 4.470 -0.005 0.000 0.280 221 S C -2.241 172.291 174.600 -0.113 0.000 1.111 221 S CA -0.756 57.367 58.200 -0.127 0.000 0.887 221 S CB 2.201 65.394 63.200 -0.013 0.000 1.095 221 S HN 0.669 nan 8.310 nan 0.000 0.476 222 L N 2.010 123.250 121.223 0.028 0.000 2.386 222 L HA 0.628 4.965 4.340 -0.005 0.000 0.271 222 L C -1.587 175.343 176.870 0.099 0.000 0.993 222 L CA -0.627 54.263 54.840 0.083 0.000 0.819 222 L CB 1.861 43.987 42.059 0.111 0.000 1.294 222 L HN 0.914 nan 8.230 nan 0.000 0.414 223 Y N 3.717 124.005 120.300 -0.021 0.000 2.338 223 Y HA 0.656 5.202 4.550 -0.006 0.000 0.333 223 Y C -1.026 174.868 175.900 -0.011 0.000 0.968 223 Y CA -0.922 57.170 58.100 -0.012 0.000 1.123 223 Y CB 1.616 40.064 38.460 -0.019 0.000 1.165 223 Y HN 0.297 nan 8.280 nan 0.000 0.452 224 V N 6.071 125.906 119.914 -0.131 0.000 2.406 224 V HA 0.247 4.364 4.120 -0.005 0.000 0.272 224 V C -0.455 175.642 176.094 0.005 0.000 1.043 224 V CA -0.183 62.107 62.300 -0.018 0.000 0.915 224 V CB 1.125 32.934 31.823 -0.023 0.000 0.988 224 V HN 0.747 nan 8.190 nan 0.000 0.466 225 D N 3.083 123.587 120.400 0.174 0.000 2.419 225 D HA 0.871 5.508 4.640 -0.005 0.000 0.234 225 D C -0.527 175.858 176.300 0.140 0.000 1.014 225 D CA -0.053 54.093 54.000 0.243 0.000 0.919 225 D CB 2.277 43.238 40.800 0.269 0.000 1.366 225 D HN 0.856 nan 8.370 nan 0.000 0.490 226 A N 1.575 124.442 122.820 0.079 0.000 2.586 226 A HA 0.550 4.866 4.320 -0.005 0.000 0.291 226 A C -0.918 176.612 177.584 -0.090 0.000 1.062 226 A CA -0.819 51.203 52.037 -0.025 0.000 0.666 226 A CB 1.000 19.923 19.000 -0.128 0.000 1.281 226 A HN 0.527 nan 8.150 nan 0.000 0.421 227 R N 0.667 121.088 120.500 -0.132 0.000 2.583 227 R HA 0.084 4.421 4.340 -0.005 0.000 0.274 227 R C 1.047 177.241 176.300 -0.177 0.000 0.998 227 R CA 0.264 56.287 56.100 -0.129 0.000 1.081 227 R CB 0.211 30.436 30.300 -0.125 0.000 0.940 227 R HN 0.696 nan 8.270 nan 0.000 0.413 228 I N 2.387 122.907 120.570 -0.083 0.000 2.335 228 I HA -0.320 3.847 4.170 -0.005 0.000 0.251 228 I C 1.217 177.271 176.117 -0.106 0.000 1.129 228 I CA 1.801 63.088 61.300 -0.022 0.000 1.402 228 I CB 0.160 38.201 38.000 0.068 0.000 1.069 228 I HN 0.634 nan 8.210 nan 0.000 0.424 229 E N 0.476 120.580 120.200 -0.160 0.000 2.158 229 E HA -0.174 4.173 4.350 -0.005 0.000 0.191 229 E C 1.732 178.105 176.600 -0.380 0.000 0.982 229 E CA 1.033 57.302 56.400 -0.218 0.000 0.823 229 E CB -0.159 29.455 29.700 -0.144 0.000 0.766 229 E HN 0.488 nan 8.360 nan 0.000 0.468 230 D N 0.456 120.572 120.400 -0.473 0.000 2.117 230 D HA -0.124 4.513 4.640 -0.005 0.000 0.197 230 D C 1.886 177.440 176.300 -1.243 0.000 0.987 230 D CA 0.922 54.435 54.000 -0.812 0.000 0.829 230 D CB -0.132 40.143 40.800 -0.875 0.000 0.961 230 D HN 0.223 nan 8.370 nan 0.000 0.460 231 I N 0.953 120.945 120.570 -0.964 0.000 2.394 231 I HA -0.185 3.982 4.170 -0.005 0.000 0.251 231 I C 2.442 178.123 176.117 -0.727 0.000 1.136 231 I CA 0.853 61.715 61.300 -0.731 0.000 1.425 231 I CB -0.178 37.676 38.000 -0.243 0.000 1.079 231 I HN -0.012 nan 8.210 nan 0.000 0.425 232 E N 0.858 120.466 120.200 -0.987 0.000 2.077 232 E HA -0.316 4.030 4.350 -0.005 0.000 0.193 232 E C 2.178 178.408 176.600 -0.616 0.000 0.989 232 E CA 1.306 56.877 56.400 -1.381 0.000 0.800 232 E CB 0.047 28.985 29.700 -1.269 0.000 0.746 232 E HN 0.339 nan 8.360 nan 0.000 0.452 233 Q N 0.243 119.773 119.800 -0.450 0.000 2.050 233 Q HA -0.164 4.173 4.340 -0.005 0.000 0.202 233 Q C 1.711 177.723 176.000 0.020 0.000 0.980 233 Q CA 2.146 57.830 55.803 -0.198 0.000 0.840 233 Q CB -0.573 28.066 28.738 -0.165 0.000 0.898 233 Q HN 0.416 nan 8.270 nan 0.000 0.424 234 W N -0.311 120.926 121.300 -0.106 0.000 2.342 234 W HA -0.159 4.498 4.660 -0.006 0.000 0.297 234 W C 2.239 178.761 176.519 0.005 0.000 1.213 234 W CA 0.910 58.256 57.345 0.002 0.000 1.251 234 W CB -1.541 27.954 29.460 0.058 0.000 1.136 234 W HN 0.344 nan 8.180 nan 0.000 0.526 235 Y N 0.713 121.046 120.300 0.055 0.000 2.220 235 Y HA -0.158 4.389 4.550 -0.005 0.000 0.291 235 Y C 2.319 178.250 175.900 0.052 0.000 1.129 235 Y CA 1.880 60.012 58.100 0.052 0.000 1.161 235 Y CB -0.669 37.772 38.460 -0.031 0.000 0.997 235 Y HN -0.260 nan 8.280 nan 0.000 0.522 236 V N -0.358 119.489 119.914 -0.111 0.000 2.307 236 V HA -0.268 3.849 4.120 -0.005 0.000 0.245 236 V C 2.688 178.736 176.094 -0.077 0.000 1.045 236 V CA 2.034 64.241 62.300 -0.155 0.000 1.024 236 V CB -1.091 30.675 31.823 -0.096 0.000 0.651 236 V HN 0.568 nan 8.190 nan 0.000 0.449 237 S N 0.151 115.840 115.700 -0.018 0.000 2.370 237 S HA -0.301 4.165 4.470 -0.005 0.000 0.226 237 S C 2.229 176.817 174.600 -0.021 0.000 1.033 237 S CA 2.122 60.329 58.200 0.010 0.000 1.011 237 S CB -0.416 62.820 63.200 0.061 0.000 0.852 237 S HN 0.559 nan 8.310 nan 0.000 0.457 238 R N -1.025 119.450 120.500 -0.043 0.000 2.148 238 R HA -0.011 4.326 4.340 -0.005 0.000 0.223 238 R C 2.160 178.368 176.300 -0.154 0.000 1.088 238 R CA 1.261 57.304 56.100 -0.094 0.000 0.985 238 R CB -0.466 29.795 30.300 -0.064 0.000 0.880 238 R HN 0.591 nan 8.270 nan 0.000 0.451 239 F N 1.085 120.830 119.950 -0.341 0.000 2.113 239 F HA -0.161 4.362 4.527 -0.005 0.000 0.297 239 F C 1.804 177.497 175.800 -0.178 0.000 1.103 239 F CA 1.297 59.109 58.000 -0.312 0.000 1.248 239 F CB -0.044 38.690 39.000 -0.444 0.000 0.999 239 F HN -0.047 nan 8.300 nan 0.000 0.475 240 L N 0.137 121.446 121.223 0.143 0.000 2.042 240 L HA -0.241 4.096 4.340 -0.005 0.000 0.210 240 L C 2.805 179.638 176.870 -0.062 0.000 1.076 240 L CA 1.409 56.296 54.840 0.079 0.000 0.749 240 L CB -1.571 40.531 42.059 0.072 0.000 0.893 240 L HN 0.291 nan 8.230 nan 0.000 0.432 241 A N -0.438 122.316 122.820 -0.111 0.000 1.972 241 A HA -0.194 4.123 4.320 -0.005 0.000 0.219 241 A C 2.218 179.653 177.584 -0.248 0.000 1.169 241 A CA 1.523 53.472 52.037 -0.148 0.000 0.635 241 A CB -0.394 18.522 19.000 -0.140 0.000 0.810 241 A HN 0.391 nan 8.150 nan 0.000 0.446 242 M N -1.459 117.881 119.600 -0.434 0.000 2.558 242 M HA 0.007 4.484 4.480 -0.005 0.000 0.255 242 M C 1.977 177.874 176.300 -0.672 0.000 1.113 242 M CA 0.393 55.250 55.300 -0.738 0.000 1.097 242 M CB -0.101 31.698 32.600 -1.334 0.000 1.426 242 M HN 0.359 nan 8.290 nan 0.000 0.488 243 R N 0.079 120.401 120.500 -0.297 0.000 2.154 243 R HA -0.143 4.194 4.340 -0.005 0.000 0.248 243 R C 1.757 178.045 176.300 -0.020 0.000 1.155 243 R CA 1.951 58.051 56.100 -0.000 0.000 0.979 243 R CB -0.544 29.778 30.300 0.036 0.000 0.869 243 R HN 0.449 nan 8.270 nan 0.000 0.452 244 T N -3.794 110.711 114.554 -0.083 0.000 3.044 244 T HA 0.096 4.442 4.350 -0.005 0.000 0.260 244 T C 1.338 175.993 174.700 -0.074 0.000 1.019 244 T CA 0.334 62.405 62.100 -0.048 0.000 0.921 244 T CB 0.527 69.372 68.868 -0.038 0.000 1.053 244 T HN 0.267 nan 8.240 nan 0.000 0.533 245 T N 0.453 114.921 114.554 -0.144 0.000 3.364 245 T HA 0.584 4.930 4.350 -0.005 0.000 0.190 245 T C 2.263 176.885 174.700 -0.129 0.000 0.798 245 T CA 0.456 62.473 62.100 -0.139 0.000 1.773 245 T CB -0.791 67.972 68.868 -0.176 0.000 2.078 245 T HN 0.152 nan 8.240 nan 0.000 0.437 246 A N 0.892 123.574 122.820 -0.230 0.000 1.898 246 A HA 0.170 4.486 4.320 -0.005 0.000 0.216 246 A C 2.060 179.682 177.584 0.063 0.000 1.181 246 A CA 1.278 53.241 52.037 -0.124 0.000 0.620 246 A CB -1.254 17.643 19.000 -0.171 0.000 0.819 246 A HN 0.542 nan 8.150 nan 0.000 0.442 247 F N 0.305 120.248 119.950 -0.012 0.000 2.451 247 F HA 0.051 4.574 4.527 -0.005 0.000 0.299 247 F C 2.580 178.463 175.800 0.138 0.000 1.101 247 F CA -0.051 57.969 58.000 0.034 0.000 1.436 247 F CB -1.112 37.838 39.000 -0.083 0.000 1.074 247 F HN 0.270 nan 8.300 nan 0.000 0.553 248 A N -0.900 122.064 122.820 0.239 0.000 2.015 248 A HA -0.143 4.174 4.320 -0.005 0.000 0.219 248 A C 1.092 178.811 177.584 0.224 0.000 1.163 248 A CA 0.665 52.834 52.037 0.219 0.000 0.646 248 A CB -0.653 18.402 19.000 0.092 0.000 0.806 248 A HN 0.170 nan 8.150 nan 0.000 0.448 249 D N 0.293 120.773 120.400 0.134 0.000 2.401 249 D HA 0.084 4.721 4.640 -0.005 0.000 0.254 249 D C -1.459 174.748 176.300 -0.156 0.000 1.192 249 D CA -1.750 52.257 54.000 0.011 0.000 0.885 249 D CB 1.127 41.934 40.800 0.012 0.000 1.147 249 D HN 0.124 nan 8.370 nan 0.000 0.478 250 P HA -0.125 nan 4.420 nan 0.000 0.225 250 P C 0.931 178.032 177.300 -0.332 0.000 1.148 250 P CA 0.769 63.429 63.100 -0.733 0.000 0.779 250 P CB 0.476 31.932 31.700 -0.407 0.000 0.780 251 E N 0.053 120.166 120.200 -0.145 0.000 2.285 251 E HA -0.019 4.328 4.350 -0.005 0.000 0.194 251 E C 0.765 177.368 176.600 0.006 0.000 0.997 251 E CA 0.055 56.436 56.400 -0.031 0.000 0.845 251 E CB -0.303 29.395 29.700 -0.002 0.000 0.782 251 E HN 0.048 nan 8.360 nan 0.000 0.491 252 S N -0.542 115.164 115.700 0.010 0.000 2.537 252 S HA -0.100 4.367 4.470 -0.005 0.000 0.286 252 S C 0.941 175.587 174.600 0.077 0.000 1.299 252 S CA -0.223 58.030 58.200 0.087 0.000 1.067 252 S CB 0.501 63.830 63.200 0.216 0.000 0.864 252 S HN 0.423 nan 8.310 nan 0.000 0.494 253 H N 3.978 123.004 119.070 -0.073 0.000 2.489 253 H HA -0.030 4.523 4.556 -0.005 0.000 0.295 253 H C 0.472 175.538 175.328 -0.437 0.000 1.082 253 H CA 1.951 57.833 56.048 -0.278 0.000 1.295 253 H CB -0.110 29.388 29.762 -0.441 0.000 1.380 253 H HN 0.702 nan 8.280 nan 0.000 0.548 254 F N -1.388 118.478 119.950 -0.140 0.000 2.708 254 F HA 0.137 4.660 4.527 -0.005 0.000 0.300 254 F C 1.586 177.078 175.800 -0.514 0.000 1.118 254 F CA -0.234 57.469 58.000 -0.493 0.000 1.307 254 F CB 0.125 38.786 39.000 -0.564 0.000 0.986 254 F HN 0.216 nan 8.300 nan 0.000 0.522 255 H N 0.871 119.870 119.070 -0.118 0.000 2.431 255 H HA -0.253 4.300 4.556 -0.005 0.000 0.297 255 H C 2.501 177.767 175.328 -0.104 0.000 1.115 255 H CA 2.424 58.443 56.048 -0.048 0.000 1.277 255 H CB -0.224 29.543 29.762 0.008 0.000 1.372 255 H HN 0.403 nan 8.280 nan 0.000 0.516 256 H N -1.917 116.982 119.070 -0.284 0.000 2.545 256 H HA -0.140 4.413 4.556 -0.005 0.000 0.282 256 H C 1.295 176.462 175.328 -0.268 0.000 1.020 256 H CA 1.184 57.069 56.048 -0.271 0.000 1.243 256 H CB -0.975 28.654 29.762 -0.222 0.000 1.377 256 H HN 0.568 nan 8.280 nan 0.000 0.581 257 Y N 1.010 120.767 120.300 -0.904 0.000 2.457 257 Y HA 0.101 4.647 4.550 -0.005 0.000 0.292 257 Y C 2.925 178.540 175.900 -0.474 0.000 1.125 257 Y CA 0.231 57.665 58.100 -1.110 0.000 1.254 257 Y CB 0.181 37.696 38.460 -1.575 0.000 1.012 257 Y HN 0.349 nan 8.280 nan 0.000 0.555 258 A N 0.416 123.161 122.820 -0.126 0.000 1.978 258 A HA -0.169 4.148 4.320 -0.005 0.000 0.220 258 A C 2.172 179.792 177.584 0.059 0.000 1.170 258 A CA 1.719 53.761 52.037 0.008 0.000 0.636 258 A CB -0.740 18.229 19.000 -0.052 0.000 0.810 258 A HN 0.367 nan 8.150 nan 0.000 0.448 259 A N -1.733 121.145 122.820 0.098 0.000 2.275 259 A HA 0.482 4.799 4.320 -0.005 0.000 0.212 259 A C 0.150 177.911 177.584 0.294 0.000 1.201 259 A CA -0.451 51.680 52.037 0.156 0.000 0.843 259 A CB -0.334 18.729 19.000 0.104 0.000 0.873 259 A HN 0.251 nan 8.150 nan 0.000 0.492 260 F N 1.607 121.591 119.950 0.057 0.000 2.459 260 F HA 0.277 4.800 4.527 -0.005 0.000 0.346 260 F C 1.447 177.286 175.800 0.064 0.000 1.128 260 F CA -0.719 57.332 58.000 0.084 0.000 1.268 260 F CB 0.791 39.875 39.000 0.141 0.000 1.161 260 F HN 0.202 nan 8.300 nan 0.000 0.583 261 S N 1.278 117.070 115.700 0.153 0.000 2.600 261 S HA 0.084 4.551 4.470 -0.005 0.000 0.265 261 S C 0.777 175.456 174.600 0.132 0.000 1.325 261 S CA -0.769 57.491 58.200 0.099 0.000 1.002 261 S CB 0.750 63.967 63.200 0.029 0.000 0.921 261 S HN 0.555 nan 8.310 nan 0.000 0.554 262 D N 1.698 122.152 120.400 0.092 0.000 2.154 262 D HA -0.174 4.463 4.640 -0.005 0.000 0.190 262 D C 2.232 178.582 176.300 0.083 0.000 1.003 262 D CA 2.261 56.312 54.000 0.085 0.000 0.849 262 D CB -0.709 40.122 40.800 0.051 0.000 0.942 262 D HN 0.720 nan 8.370 nan 0.000 0.446 263 S N -0.457 115.276 115.700 0.055 0.000 2.414 263 S HA -0.091 4.375 4.470 -0.005 0.000 0.227 263 S C 1.866 176.494 174.600 0.046 0.000 1.022 263 S CA 0.510 58.733 58.200 0.037 0.000 0.958 263 S CB -0.230 62.980 63.200 0.016 0.000 0.797 263 S HN 0.230 nan 8.310 nan 0.000 0.493 264 Q N 0.908 120.738 119.800 0.049 0.000 2.135 264 Q HA 0.004 4.341 4.340 -0.005 0.000 0.204 264 Q C 2.476 178.645 176.000 0.281 0.000 0.981 264 Q CA 1.592 57.423 55.803 0.047 0.000 0.856 264 Q CB -0.455 28.180 28.738 -0.172 0.000 0.902 264 Q HN 0.819 nan 8.270 nan 0.000 0.425 265 A N -0.180 122.836 122.820 0.327 0.000 1.930 265 A HA -0.051 4.266 4.320 -0.005 0.000 0.215 265 A C 2.238 179.834 177.584 0.019 0.000 1.176 265 A CA 0.651 52.894 52.037 0.344 0.000 0.632 265 A CB -0.312 18.921 19.000 0.387 0.000 0.819 265 A HN 0.189 nan 8.150 nan 0.000 0.445 266 V N -0.295 119.636 119.914 0.028 0.000 2.343 266 V HA -0.215 3.901 4.120 -0.005 0.000 0.247 266 V C 2.575 178.626 176.094 -0.072 0.000 1.051 266 V CA 1.983 64.255 62.300 -0.047 0.000 1.036 266 V CB -0.578 31.239 31.823 -0.010 0.000 0.654 266 V HN 0.365 nan 8.190 nan 0.000 0.451 267 V N 0.155 120.061 119.914 -0.015 0.000 2.295 267 V HA -0.247 3.870 4.120 -0.005 0.000 0.246 267 V C 2.699 178.774 176.094 -0.031 0.000 1.049 267 V CA 2.049 64.347 62.300 -0.004 0.000 1.024 267 V CB -1.063 30.776 31.823 0.026 0.000 0.648 267 V HN 0.561 nan 8.190 nan 0.000 0.447 268 A N -0.035 122.766 122.820 -0.032 0.000 1.883 268 A HA -0.161 4.156 4.320 -0.005 0.000 0.217 268 A C 2.406 179.756 177.584 -0.391 0.000 1.186 268 A CA 2.278 54.242 52.037 -0.121 0.000 0.624 268 A CB -0.842 18.125 19.000 -0.056 0.000 0.822 268 A HN 0.586 nan 8.150 nan 0.000 0.444 269 A N -0.638 121.754 122.820 -0.713 0.000 1.930 269 A HA -0.129 4.188 4.320 -0.005 0.000 0.217 269 A C 2.254 179.810 177.584 -0.047 0.000 1.175 269 A CA 1.431 53.053 52.037 -0.692 0.000 0.627 269 A CB -0.437 18.035 19.000 -0.880 0.000 0.815 269 A HN 0.528 nan 8.150 nan 0.000 0.443 270 R N -0.907 119.563 120.500 -0.049 0.000 2.092 270 R HA -0.137 4.200 4.340 -0.005 0.000 0.231 270 R C 2.212 178.585 176.300 0.122 0.000 1.119 270 R CA 1.536 57.680 56.100 0.073 0.000 0.970 270 R CB -0.148 30.166 30.300 0.023 0.000 0.864 270 R HN 0.653 nan 8.270 nan 0.000 0.440 271 E N 0.978 121.210 120.200 0.053 0.000 2.107 271 E HA -0.102 4.245 4.350 -0.005 0.000 0.191 271 E C 1.688 178.329 176.600 0.067 0.000 0.982 271 E CA 1.016 57.450 56.400 0.057 0.000 0.809 271 E CB -0.062 29.662 29.700 0.040 0.000 0.756 271 E HN 0.257 nan 8.360 nan 0.000 0.459 272 I N 0.041 120.657 120.570 0.077 0.000 2.252 272 I HA -0.202 3.965 4.170 -0.005 0.000 0.245 272 I C 2.311 178.458 176.117 0.051 0.000 1.102 272 I CA 1.043 62.400 61.300 0.096 0.000 1.385 272 I CB -0.523 37.572 38.000 0.158 0.000 1.064 272 I HN 0.345 nan 8.210 nan 0.000 0.414 273 W N 2.676 123.904 121.300 -0.120 0.000 2.318 273 W HA -0.281 4.376 4.660 -0.006 0.000 0.313 273 W C 2.701 179.159 176.519 -0.102 0.000 1.221 273 W CA 1.886 59.098 57.345 -0.222 0.000 1.266 273 W CB -0.268 29.096 29.460 -0.159 0.000 1.150 273 W HN 0.128 nan 8.180 nan 0.000 0.496 274 R N 0.101 120.624 120.500 0.038 0.000 2.119 274 R HA -0.118 4.219 4.340 -0.005 0.000 0.222 274 R C 2.303 178.562 176.300 -0.068 0.000 1.088 274 R CA 2.133 58.222 56.100 -0.020 0.000 0.984 274 R CB -0.492 29.854 30.300 0.076 0.000 0.884 274 R HN 0.198 nan 8.270 nan 0.000 0.447 275 T N -2.805 111.732 114.554 -0.028 0.000 3.057 275 T HA 0.195 4.542 4.350 -0.005 0.000 0.254 275 T C 1.683 176.412 174.700 0.047 0.000 1.094 275 T CA 0.245 62.348 62.100 0.005 0.000 1.088 275 T CB 0.227 69.104 68.868 0.015 0.000 0.934 275 T HN 0.176 nan 8.240 nan 0.000 0.497 276 I N 0.127 120.703 120.570 0.011 0.000 3.669 276 I HA 0.217 4.384 4.170 -0.005 0.000 0.255 276 I C 1.987 178.027 176.117 -0.128 0.000 1.144 276 I CA -0.195 61.180 61.300 0.125 0.000 1.447 276 I CB 0.258 38.361 38.000 0.172 0.000 1.622 276 I HN -0.033 nan 8.210 nan 0.000 0.435 277 N N 1.264 119.726 118.700 -0.398 0.000 2.216 277 N HA -0.080 4.656 4.740 -0.005 0.000 0.183 277 N C 1.799 176.708 175.510 -1.001 0.000 1.017 277 N CA 1.009 53.657 53.050 -0.671 0.000 0.861 277 N CB -0.206 37.837 38.487 -0.741 0.000 0.986 277 N HN 0.233 nan 8.380 nan 0.000 0.428 278 R N 0.801 120.535 120.500 -1.276 0.000 2.066 278 R HA -0.037 4.299 4.340 -0.005 0.000 0.232 278 R C -0.756 175.259 176.300 -0.475 0.000 1.131 278 R CA 1.195 56.660 56.100 -1.058 0.000 0.955 278 R CB -0.746 28.989 30.300 -0.941 0.000 0.851 278 R HN 0.144 nan 8.270 nan 0.000 0.432 279 P HA -0.092 nan 4.420 nan 0.000 0.217 279 P C 0.406 177.615 177.300 -0.152 0.000 1.150 279 P CA 1.183 64.228 63.100 -0.092 0.000 0.832 279 P CB -0.120 31.646 31.700 0.110 0.000 0.787 280 N N -0.440 117.994 118.700 -0.444 0.000 2.104 280 N HA -0.164 4.573 4.740 -0.005 0.000 0.190 280 N C 1.549 176.841 175.510 -0.363 0.000 1.024 280 N CA 1.027 53.635 53.050 -0.736 0.000 0.853 280 N CB -1.004 36.786 38.487 -1.163 0.000 1.008 280 N HN -0.065 nan 8.380 nan 0.000 0.424 281 L N 0.050 121.081 121.223 -0.318 0.000 2.017 281 L HA -0.022 4.315 4.340 -0.005 0.000 0.208 281 L C 2.031 178.846 176.870 -0.092 0.000 1.073 281 L CA 1.462 56.197 54.840 -0.176 0.000 0.745 281 L CB -0.853 41.101 42.059 -0.176 0.000 0.894 281 L HN 0.033 nan 8.230 nan 0.000 0.432 282 V N -0.176 119.676 119.914 -0.103 0.000 2.358 282 V HA -0.234 3.882 4.120 -0.005 0.000 0.246 282 V C 2.491 178.568 176.094 -0.029 0.000 1.047 282 V CA 2.106 64.377 62.300 -0.049 0.000 1.035 282 V CB -0.581 31.215 31.823 -0.045 0.000 0.658 282 V HN 0.509 nan 8.190 nan 0.000 0.452 283 E N -0.371 119.811 120.200 -0.030 0.000 2.170 283 E HA -0.057 4.290 4.350 -0.005 0.000 0.191 283 E C 1.730 178.335 176.600 0.008 0.000 0.981 283 E CA 0.909 57.315 56.400 0.010 0.000 0.830 283 E CB 0.056 29.794 29.700 0.064 0.000 0.775 283 E HN 0.580 nan 8.360 nan 0.000 0.470 284 N N -0.227 118.459 118.700 -0.024 0.000 2.612 284 N HA 0.127 4.864 4.740 -0.005 0.000 0.224 284 N C 1.883 177.393 175.510 0.000 0.000 1.051 284 N CA 0.306 53.349 53.050 -0.012 0.000 0.889 284 N CB 0.400 38.868 38.487 -0.031 0.000 1.449 284 N HN 0.045 nan 8.380 nan 0.000 0.442 285 I N 1.468 122.032 120.570 -0.010 0.000 2.233 285 I HA -0.095 4.072 4.170 -0.005 0.000 0.243 285 I C 2.221 178.445 176.117 0.178 0.000 1.093 285 I CA 0.837 62.179 61.300 0.070 0.000 1.380 285 I CB -0.169 37.848 38.000 0.029 0.000 1.067 285 I HN -0.025 nan 8.210 nan 0.000 0.413 286 L N 0.795 122.086 121.223 0.113 0.000 2.141 286 L HA -0.106 4.231 4.340 -0.005 0.000 0.209 286 L C -0.425 176.428 176.870 -0.028 0.000 1.094 286 L CA 1.361 56.242 54.840 0.068 0.000 0.763 286 L CB -1.296 40.781 42.059 0.029 0.000 0.908 286 L HN 0.166 nan 8.230 nan 0.000 0.437 287 P HA -0.113 nan 4.420 nan 0.000 0.231 287 P C 1.302 178.591 177.300 -0.019 0.000 1.158 287 P CA 1.210 64.298 63.100 -0.019 0.000 0.763 287 P CB -0.125 31.573 31.700 -0.002 0.000 0.805 288 T N -4.525 110.033 114.554 0.007 0.000 3.065 288 T HA 0.077 4.424 4.350 -0.005 0.000 0.252 288 T C 1.829 176.502 174.700 -0.044 0.000 1.099 288 T CA -0.088 62.028 62.100 0.027 0.000 1.063 288 T CB -0.340 68.591 68.868 0.103 0.000 0.948 288 T HN -0.025 nan 8.240 nan 0.000 0.506 289 R N 1.872 122.217 120.500 -0.258 0.000 2.091 289 R HA -0.029 4.307 4.340 -0.005 0.000 0.238 289 R C -0.822 175.308 176.300 -0.284 0.000 1.136 289 R CA 1.558 57.290 56.100 -0.613 0.000 0.959 289 R CB -1.196 28.479 30.300 -1.041 0.000 0.856 289 R HN 0.341 nan 8.270 nan 0.000 0.437 290 P HA -0.132 nan 4.420 nan 0.000 0.221 290 P C 0.369 177.729 177.300 0.100 0.000 1.145 290 P CA 1.390 64.491 63.100 0.002 0.000 0.795 290 P CB -0.034 31.685 31.700 0.032 0.000 0.775 291 R N -1.199 119.321 120.500 0.033 0.000 2.300 291 R HA 0.285 4.622 4.340 -0.005 0.000 0.199 291 R C 0.750 177.076 176.300 0.044 0.000 0.920 291 R CA -0.200 55.927 56.100 0.045 0.000 1.046 291 R CB 0.038 30.354 30.300 0.028 0.000 0.984 291 R HN 0.098 nan 8.270 nan 0.000 0.493 292 A N 0.659 123.499 122.820 0.033 0.000 2.477 292 A HA 0.103 4.420 4.320 -0.005 0.000 0.246 292 A C 1.092 178.656 177.584 -0.033 0.000 1.078 292 A CA -0.123 51.923 52.037 0.015 0.000 0.770 292 A CB 0.481 19.513 19.000 0.053 0.000 1.011 292 A HN 0.192 nan 8.150 nan 0.000 0.494 293 T N 1.414 115.858 114.554 -0.183 0.000 2.684 293 T HA -0.076 4.270 4.350 -0.005 0.000 0.267 293 T C 0.445 175.062 174.700 -0.138 0.000 1.036 293 T CA 1.645 63.565 62.100 -0.300 0.000 1.148 293 T CB -0.284 68.031 68.868 -0.921 0.000 0.863 293 T HN 0.475 nan 8.240 nan 0.000 0.436 294 L N 1.448 122.599 121.223 -0.120 0.000 2.439 294 L HA 0.542 4.879 4.340 -0.005 0.000 0.270 294 L C -1.208 175.660 176.870 -0.004 0.000 0.972 294 L CA -0.893 53.946 54.840 -0.001 0.000 0.836 294 L CB 2.001 44.120 42.059 0.100 0.000 1.255 294 L HN -0.118 nan 8.230 nan 0.000 0.404 295 V N 6.086 125.982 119.914 -0.030 0.000 2.432 295 V HA 0.391 4.508 4.120 -0.005 0.000 0.275 295 V C 0.004 176.062 176.094 -0.059 0.000 1.043 295 V CA -0.457 61.840 62.300 -0.005 0.000 0.925 295 V CB 1.326 33.114 31.823 -0.058 0.000 0.985 295 V HN 0.563 nan 8.190 nan 0.000 0.466 296 L N 6.339 127.549 121.223 -0.022 0.000 2.264 296 L HA 0.543 4.879 4.340 -0.005 0.000 0.287 296 L C 0.345 177.215 176.870 0.001 0.000 1.039 296 L CA -0.389 54.404 54.840 -0.079 0.000 0.829 296 L CB 0.515 42.507 42.059 -0.112 0.000 1.211 296 L HN 0.535 nan 8.230 nan 0.000 0.427 297 R N 3.264 123.755 120.500 -0.016 0.000 2.221 297 R HA 0.401 4.738 4.340 -0.005 0.000 0.327 297 R C -0.604 175.728 176.300 0.053 0.000 1.033 297 R CA -0.533 55.583 56.100 0.026 0.000 0.887 297 R CB 1.111 31.411 30.300 0.000 0.000 1.057 297 R HN 0.453 nan 8.270 nan 0.000 0.455 298 K N 2.230 122.695 120.400 0.108 0.000 2.185 298 K HA 0.192 4.508 4.320 -0.005 0.000 0.269 298 K C -0.573 176.127 176.600 0.166 0.000 0.987 298 K CA -0.788 55.600 56.287 0.168 0.000 0.865 298 K CB 1.360 34.041 32.500 0.300 0.000 1.090 298 K HN 0.408 nan 8.250 nan 0.000 0.450 299 D N 0.963 121.450 120.400 0.145 0.000 2.377 299 D HA 0.031 4.668 4.640 -0.005 0.000 0.245 299 D C 1.203 177.632 176.300 0.215 0.000 1.196 299 D CA -0.033 54.042 54.000 0.126 0.000 0.962 299 D CB 0.957 41.811 40.800 0.091 0.000 1.127 299 D HN 0.614 nan 8.370 nan 0.000 0.471 300 A N 1.051 123.961 122.820 0.150 0.000 2.204 300 A HA -0.223 4.094 4.320 -0.005 0.000 0.220 300 A C 1.128 178.914 177.584 0.337 0.000 1.165 300 A CA 1.880 54.039 52.037 0.203 0.000 0.671 300 A CB -0.416 18.634 19.000 0.083 0.000 0.792 300 A HN 0.570 nan 8.150 nan 0.000 0.473 301 D N -4.254 116.283 120.400 0.228 0.000 2.369 301 D HA 0.205 4.842 4.640 -0.005 0.000 0.211 301 D C 0.434 176.828 176.300 0.158 0.000 1.077 301 D CA 0.387 54.500 54.000 0.188 0.000 0.842 301 D CB -0.419 40.454 40.800 0.121 0.000 0.947 301 D HN 0.587 nan 8.370 nan 0.000 0.509 302 H N -1.811 117.252 119.070 -0.011 0.000 3.819 302 H HA -0.144 4.408 4.556 -0.005 0.000 0.150 302 H C -0.044 175.242 175.328 -0.070 0.000 0.791 302 H CA 0.718 56.591 56.048 -0.292 0.000 1.246 302 H CB -1.821 27.621 29.762 -0.534 0.000 0.824 302 H HN 0.174 nan 8.280 nan 0.000 0.490 303 S N 0.772 116.533 115.700 0.101 0.000 2.505 303 S HA 0.368 4.835 4.470 -0.005 0.000 0.276 303 S C 0.475 175.128 174.600 0.087 0.000 1.274 303 S CA -0.599 57.652 58.200 0.084 0.000 1.053 303 S CB 0.156 63.401 63.200 0.075 0.000 0.919 303 S HN 0.306 nan 8.310 nan 0.000 0.490 304 I N 6.241 126.858 120.570 0.079 0.000 2.363 304 I HA 0.176 4.343 4.170 -0.005 0.000 0.292 304 I C 1.090 177.229 176.117 0.037 0.000 1.075 304 I CA -0.174 61.157 61.300 0.051 0.000 1.333 304 I CB 0.412 38.424 38.000 0.020 0.000 1.415 304 I HN 0.677 nan 8.210 nan 0.000 0.502 305 N N 5.462 124.183 118.700 0.036 0.000 2.273 305 N HA 0.207 4.944 4.740 -0.005 0.000 0.192 305 N C 0.263 175.795 175.510 0.036 0.000 1.132 305 N CA 0.173 53.248 53.050 0.043 0.000 0.887 305 N CB 0.756 39.275 38.487 0.052 0.000 1.048 305 N HN 0.507 nan 8.380 nan 0.000 0.490 306 R N -0.067 120.439 120.500 0.010 0.000 2.795 306 R HA 0.632 4.969 4.340 -0.005 0.000 0.275 306 R C -1.339 174.928 176.300 -0.055 0.000 0.981 306 R CA -0.559 55.547 56.100 0.009 0.000 0.917 306 R CB 1.942 32.252 30.300 0.015 0.000 1.202 306 R HN -0.140 nan 8.270 nan 0.000 0.469 307 L N 0.928 122.129 121.223 -0.037 0.000 2.422 307 L HA 0.562 4.899 4.340 -0.005 0.000 0.264 307 L C -0.665 176.216 176.870 0.018 0.000 0.984 307 L CA -0.508 54.250 54.840 -0.137 0.000 0.819 307 L CB 2.081 43.838 42.059 -0.504 0.000 1.330 307 L HN 0.383 nan 8.230 nan 0.000 0.410 308 R N 2.273 122.754 120.500 -0.031 0.000 2.409 308 R HA 0.689 5.026 4.340 -0.005 0.000 0.313 308 R C -1.679 174.677 176.300 0.093 0.000 0.953 308 R CA -0.785 55.322 56.100 0.012 0.000 0.849 308 R CB 1.525 31.738 30.300 -0.145 0.000 1.171 308 R HN 0.586 nan 8.270 nan 0.000 0.458 309 L N 3.489 124.864 121.223 0.253 0.000 2.325 309 L HA 0.503 4.840 4.340 -0.005 0.000 0.278 309 L C -0.462 176.593 176.870 0.309 0.000 1.023 309 L CA -0.375 54.652 54.840 0.311 0.000 0.811 309 L CB 1.452 43.825 42.059 0.523 0.000 1.249 309 L HN 0.519 nan 8.230 nan 0.000 0.431 310 R N 3.600 124.246 120.500 0.242 0.000 2.210 310 R HA 0.179 4.516 4.340 -0.005 0.000 0.338 310 R C 0.672 177.044 176.300 0.119 0.000 1.062 310 R CA -0.063 56.135 56.100 0.163 0.000 0.902 310 R CB 0.623 30.970 30.300 0.078 0.000 1.050 310 R HN 0.742 nan 8.270 nan 0.000 0.461 311 K N 2.865 123.319 120.400 0.090 0.000 2.356 311 K HA 0.095 4.412 4.320 -0.005 0.000 0.195 311 K C 0.309 176.922 176.600 0.022 0.000 1.037 311 K CA 0.515 56.850 56.287 0.079 0.000 1.014 311 K CB 0.483 33.036 32.500 0.089 0.000 0.815 311 K HN 0.281 nan 8.250 nan 0.000 0.507 312 L N 0.000 121.199 121.223 -0.040 0.000 2.949 312 L HA 0.000 4.337 4.340 -0.005 0.000 0.249 312 L CA 0.000 54.800 54.840 -0.066 0.000 0.813 312 L CB 0.000 42.003 42.059 -0.093 0.000 0.961 312 L HN 0.000 nan 8.230 nan 0.000 0.502