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 1dzw_1_P DATA FIRST_RESID 1 DATA SEQUENCE MERNKLARQI IDTCLEMTRL GLNQGTAGNV SVRYQDGMLI TPTGIPYEKL DATA SEQUENCE TESHIVFIDG NGKHEEGKLP SSEWRFHMAA YQSRPDANAV VHNHAVHCTA DATA SEQUENCE VSILNRSIPA IHYMIAAAGG NSIPCAPYAT AGTRELSEHV ALALKNRKAT DATA SEQUENCE LLQHHGLIAC EVNLEKALWL AHEVEVLAQL YLTTLAITDP VPVLSDEEIA DATA SEQUENCE VVLEKF 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.346 176.300 0.076 0.000 1.140 1 M CA 0.000 55.333 55.300 0.055 0.000 0.988 1 M CB 0.000 32.639 32.600 0.064 0.000 1.302 2 E N 1.703 121.927 120.200 0.040 0.000 2.314 2 E HA 0.309 4.659 4.350 -0.000 0.000 0.262 2 E C 0.551 177.140 176.600 -0.018 0.000 1.093 2 E CA -0.308 56.113 56.400 0.035 0.000 0.908 2 E CB 1.654 31.360 29.700 0.010 0.000 1.091 2 E HN 0.590 nan 8.360 nan 0.000 0.425 3 R N 1.990 122.460 120.500 -0.049 0.000 2.073 3 R HA -0.157 4.183 4.340 -0.000 0.000 0.234 3 R C 1.388 177.587 176.300 -0.169 0.000 1.134 3 R CA 1.969 57.929 56.100 -0.233 0.000 0.952 3 R CB -0.106 30.075 30.300 -0.199 0.000 0.850 3 R HN 0.500 nan 8.270 nan 0.000 0.433 4 N N 0.585 119.231 118.700 -0.089 0.000 2.381 4 N HA -0.117 4.623 4.740 -0.000 0.000 0.182 4 N C 1.175 176.655 175.510 -0.051 0.000 1.025 4 N CA 0.950 53.961 53.050 -0.066 0.000 0.888 4 N CB 0.008 38.468 38.487 -0.044 0.000 0.965 4 N HN 0.268 nan 8.380 nan 0.000 0.438 5 K N 0.997 121.371 120.400 -0.043 0.000 2.103 5 K HA 0.055 4.375 4.320 -0.000 0.000 0.204 5 K C 2.145 178.727 176.600 -0.031 0.000 1.052 5 K CA 0.373 56.645 56.287 -0.025 0.000 0.945 5 K CB -0.500 31.993 32.500 -0.011 0.000 0.722 5 K HN 0.242 nan 8.250 nan 0.000 0.443 6 L N 0.817 122.002 121.223 -0.063 0.000 2.109 6 L HA -0.068 4.272 4.340 -0.000 0.000 0.207 6 L C 2.583 179.418 176.870 -0.057 0.000 1.086 6 L CA 0.932 55.732 54.840 -0.066 0.000 0.760 6 L CB -0.600 41.380 42.059 -0.131 0.000 0.910 6 L HN 0.094 nan 8.230 nan 0.000 0.437 7 A N 0.402 123.177 122.820 -0.076 0.000 1.902 7 A HA -0.205 4.115 4.320 -0.000 0.000 0.217 7 A C 2.363 179.942 177.584 -0.009 0.000 1.181 7 A CA 1.440 53.453 52.037 -0.040 0.000 0.623 7 A CB -0.417 18.553 19.000 -0.050 0.000 0.818 7 A HN 0.310 nan 8.150 nan 0.000 0.443 8 R N -0.462 120.032 120.500 -0.010 0.000 2.081 8 R HA -0.153 4.187 4.340 -0.000 0.000 0.235 8 R C 2.445 178.755 176.300 0.017 0.000 1.131 8 R CA 1.765 57.868 56.100 0.005 0.000 0.960 8 R CB -0.357 29.944 30.300 0.001 0.000 0.856 8 R HN 0.678 nan 8.270 nan 0.000 0.436 9 Q N 0.238 120.048 119.800 0.016 0.000 2.167 9 Q HA -0.105 4.235 4.340 -0.000 0.000 0.202 9 Q C 2.156 178.181 176.000 0.040 0.000 0.970 9 Q CA 1.061 56.880 55.803 0.028 0.000 0.855 9 Q CB -0.056 28.699 28.738 0.028 0.000 0.911 9 Q HN 0.390 nan 8.270 nan 0.000 0.438 10 I N 0.592 121.187 120.570 0.041 0.000 2.113 10 I HA -0.321 3.849 4.170 -0.000 0.000 0.238 10 I C 2.186 178.339 176.117 0.059 0.000 1.070 10 I CA 1.272 62.607 61.300 0.057 0.000 1.332 10 I CB -0.191 37.841 38.000 0.054 0.000 1.044 10 I HN 0.180 nan 8.210 nan 0.000 0.402 11 I N 0.623 121.227 120.570 0.056 0.000 2.118 11 I HA -0.362 3.808 4.170 -0.000 0.000 0.241 11 I C 2.046 178.201 176.117 0.063 0.000 1.070 11 I CA 1.598 62.939 61.300 0.069 0.000 1.327 11 I CB -0.545 37.495 38.000 0.067 0.000 1.034 11 I HN 0.255 nan 8.210 nan 0.000 0.405 12 D N 0.233 120.662 120.400 0.049 0.000 2.182 12 D HA -0.153 4.487 4.640 -0.000 0.000 0.201 12 D C 2.209 178.528 176.300 0.032 0.000 0.986 12 D CA 1.502 55.526 54.000 0.040 0.000 0.847 12 D CB -0.373 40.446 40.800 0.031 0.000 0.942 12 D HN 0.304 nan 8.370 nan 0.000 0.467 13 T N -0.304 114.273 114.554 0.038 0.000 2.821 13 T HA -0.113 4.237 4.350 -0.000 0.000 0.267 13 T C 2.209 176.919 174.700 0.017 0.000 1.046 13 T CA 0.695 62.816 62.100 0.035 0.000 1.139 13 T CB -0.405 68.497 68.868 0.057 0.000 0.871 13 T HN 0.244 nan 8.240 nan 0.000 0.454 14 C N 0.935 120.250 119.300 0.025 0.000 2.413 14 C HA -0.009 4.451 4.460 -0.000 0.000 0.277 14 C C 2.607 177.543 174.990 -0.091 0.000 1.228 14 C CA 0.290 59.304 59.018 -0.007 0.000 1.731 14 C CB -1.308 26.464 27.740 0.054 0.000 2.042 14 C HN 0.394 nan 8.230 nan 0.000 0.468 15 L N 0.873 122.078 121.223 -0.030 0.000 2.012 15 L HA -0.131 4.209 4.340 -0.000 0.000 0.210 15 L C 2.563 179.388 176.870 -0.075 0.000 1.073 15 L CA 1.945 56.759 54.840 -0.043 0.000 0.748 15 L CB -0.986 41.107 42.059 0.057 0.000 0.891 15 L HN 0.284 nan 8.230 nan 0.000 0.431 16 E N -0.780 119.396 120.200 -0.040 0.000 2.077 16 E HA -0.265 4.085 4.350 -0.000 0.000 0.193 16 E C 2.285 178.846 176.600 -0.066 0.000 0.989 16 E CA 1.489 57.865 56.400 -0.042 0.000 0.800 16 E CB -0.294 29.394 29.700 -0.020 0.000 0.746 16 E HN 0.411 nan 8.360 nan 0.000 0.452 17 M N -0.597 118.962 119.600 -0.069 0.000 2.159 17 M HA -0.164 4.316 4.480 -0.000 0.000 0.263 17 M C 1.825 178.059 176.300 -0.109 0.000 1.063 17 M CA 1.853 57.111 55.300 -0.070 0.000 1.110 17 M CB -0.172 32.394 32.600 -0.056 0.000 1.374 17 M HN 0.060 nan 8.290 nan 0.000 0.411 18 T N 0.009 114.445 114.554 -0.197 0.000 2.737 18 T HA -0.164 4.185 4.350 -0.000 0.000 0.265 18 T C 1.671 176.288 174.700 -0.139 0.000 1.038 18 T CA 1.739 63.684 62.100 -0.258 0.000 1.144 18 T CB -0.365 68.150 68.868 -0.589 0.000 0.866 18 T HN 0.489 nan 8.240 nan 0.000 0.434 19 R N 0.866 121.302 120.500 -0.107 0.000 2.117 19 R HA -0.025 4.314 4.340 -0.000 0.000 0.243 19 R C 2.151 178.427 176.300 -0.040 0.000 1.143 19 R CA 1.392 57.461 56.100 -0.051 0.000 0.968 19 R CB -0.564 29.713 30.300 -0.038 0.000 0.863 19 R HN 0.349 nan 8.270 nan 0.000 0.444 20 L N -0.383 120.810 121.223 -0.049 0.000 2.376 20 L HA 0.117 4.457 4.340 -0.000 0.000 0.219 20 L C 1.197 178.085 176.870 0.030 0.000 1.133 20 L CA 0.839 55.661 54.840 -0.029 0.000 0.816 20 L CB 0.039 42.054 42.059 -0.073 0.000 0.933 20 L HN 0.730 nan 8.230 nan 0.000 0.449 21 G N -0.528 108.275 108.800 0.004 0.000 2.130 21 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.216 21 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.216 21 G C 0.567 175.477 174.900 0.017 0.000 0.999 21 G CA 0.142 45.251 45.100 0.014 0.000 0.686 21 G HN 0.291 nan 8.290 nan 0.000 0.515 22 L N -0.780 120.446 121.223 0.004 0.000 2.513 22 L HA 0.312 4.652 4.340 -0.000 0.000 0.222 22 L C 1.291 178.140 176.870 -0.034 0.000 1.096 22 L CA 0.357 55.198 54.840 0.001 0.000 0.857 22 L CB 0.152 42.221 42.059 0.016 0.000 1.026 22 L HN 0.170 nan 8.230 nan 0.000 0.469 23 N N 1.297 119.958 118.700 -0.065 0.000 3.228 23 N HA 0.119 4.859 4.740 -0.000 0.000 0.289 23 N C -0.688 174.782 175.510 -0.067 0.000 1.419 23 N CA 0.011 53.006 53.050 -0.091 0.000 1.088 23 N CB 0.308 38.705 38.487 -0.150 0.000 1.357 23 N HN 0.164 nan 8.380 nan 0.000 0.504 24 Q N -0.340 119.441 119.800 -0.032 0.000 2.290 24 Q HA 0.470 4.810 4.340 -0.000 0.000 0.259 24 Q C 0.390 176.396 176.000 0.010 0.000 0.941 24 Q CA -0.335 55.464 55.803 -0.007 0.000 0.912 24 Q CB 1.288 30.024 28.738 -0.004 0.000 1.244 24 Q HN 0.641 nan 8.270 nan 0.000 0.441 25 G N 2.032 110.844 108.800 0.021 0.000 2.131 25 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.223 25 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.223 25 G C 0.270 175.183 174.900 0.021 0.000 0.990 25 G CA 0.220 45.340 45.100 0.033 0.000 0.671 25 G HN 1.061 nan 8.290 nan 0.000 0.521 26 T N -3.937 110.630 114.554 0.022 0.000 3.213 26 T HA 0.028 4.378 4.350 -0.000 0.000 0.427 26 T C 1.273 175.967 174.700 -0.010 0.000 0.772 26 T CA 1.924 64.046 62.100 0.037 0.000 2.150 26 T CB -1.552 67.387 68.868 0.118 0.000 1.655 26 T HN 2.198 nan 8.240 nan 0.000 0.584 27 A N 0.490 123.253 122.820 -0.096 0.000 2.382 27 A HA 0.696 5.016 4.320 -0.000 0.000 0.228 27 A C 1.482 178.920 177.584 -0.243 0.000 1.217 27 A CA 0.370 52.264 52.037 -0.237 0.000 0.923 27 A CB 0.208 18.909 19.000 -0.498 0.000 0.979 27 A HN 1.277 nan 8.150 nan 0.000 0.515 28 G N 0.477 109.196 108.800 -0.135 0.000 2.616 28 G HA2 0.454 4.413 3.960 -0.000 0.000 0.268 28 G HA3 0.454 4.413 3.960 -0.000 0.000 0.268 28 G C -0.567 174.376 174.900 0.072 0.000 1.213 28 G CA -0.207 44.860 45.100 -0.056 0.000 0.926 28 G HN 0.620 nan 8.290 nan 0.000 0.523 29 N N -2.104 116.708 118.700 0.187 0.000 2.367 29 N HA 0.525 5.265 4.740 -0.000 0.000 0.278 29 N C -1.485 174.200 175.510 0.292 0.000 1.117 29 N CA -0.776 52.395 53.050 0.201 0.000 0.867 29 N CB 2.480 41.080 38.487 0.188 0.000 1.649 29 N HN 0.406 nan 8.380 nan 0.000 0.479 30 V N 0.156 120.188 119.914 0.196 0.000 2.789 30 V HA 0.876 4.996 4.120 -0.000 0.000 0.311 30 V C -0.603 175.603 176.094 0.186 0.000 1.073 30 V CA -0.605 61.839 62.300 0.239 0.000 0.921 30 V CB 1.667 33.584 31.823 0.157 0.000 1.009 30 V HN 1.027 nan 8.190 nan 0.000 0.426 31 S N 2.638 118.517 115.700 0.298 0.000 2.618 31 S HA 0.942 5.412 4.470 -0.000 0.000 0.277 31 S C -0.897 173.920 174.600 0.361 0.000 1.138 31 S CA -0.618 57.763 58.200 0.303 0.000 0.844 31 S CB 2.075 65.529 63.200 0.424 0.000 1.127 31 S HN 1.637 nan 8.310 nan 0.000 0.474 32 V N -1.078 119.006 119.914 0.283 0.000 2.876 32 V HA 0.706 4.826 4.120 -0.000 0.000 0.312 32 V C -0.272 175.843 176.094 0.034 0.000 1.085 32 V CA -1.205 61.225 62.300 0.216 0.000 0.945 32 V CB 1.722 33.623 31.823 0.129 0.000 1.017 32 V HN 1.190 nan 8.190 nan 0.000 0.428 33 R N 2.285 122.697 120.500 -0.147 0.000 2.442 33 R HA 0.398 4.738 4.340 -0.000 0.000 0.291 33 R C -1.783 174.543 176.300 0.043 0.000 1.069 33 R CA -0.153 55.738 56.100 -0.348 0.000 1.022 33 R CB 0.479 30.545 30.300 -0.390 0.000 0.976 33 R HN 0.933 nan 8.270 nan 0.000 0.443 34 Y N 4.247 124.506 120.300 -0.069 0.000 2.390 34 Y HA 0.100 4.650 4.550 0.000 0.000 0.324 34 Y C -0.220 175.751 175.900 0.118 0.000 1.151 34 Y CA -0.348 57.779 58.100 0.045 0.000 1.053 34 Y CB 1.057 39.586 38.460 0.114 0.000 1.277 34 Y HN 0.994 nan 8.280 nan 0.000 0.432 35 Q N 1.556 121.072 119.800 -0.473 0.000 1.918 35 Q HA -0.317 4.023 4.340 -0.000 0.000 0.390 35 Q C 0.181 176.133 176.000 -0.080 0.000 0.761 35 Q CA 2.069 57.651 55.803 -0.368 0.000 0.885 35 Q CB -0.890 27.521 28.738 -0.546 0.000 3.219 35 Q HN 0.897 nan 8.270 nan 0.000 0.778 36 D N 0.685 121.117 120.400 0.053 0.000 2.340 36 D HA 0.218 4.858 4.640 -0.000 0.000 0.217 36 D C 0.846 177.197 176.300 0.084 0.000 1.081 36 D CA 1.166 55.210 54.000 0.072 0.000 0.842 36 D CB 0.581 41.424 40.800 0.072 0.000 0.934 36 D HN 0.451 nan 8.370 nan 0.000 0.511 37 G N 0.289 109.164 108.800 0.126 0.000 3.481 37 G HA2 0.555 4.514 3.960 -0.000 0.000 0.180 37 G HA3 0.555 4.514 3.960 -0.000 0.000 0.180 37 G C -0.476 174.417 174.900 -0.013 0.000 1.345 37 G CA -0.001 45.084 45.100 -0.024 0.000 1.104 37 G HN 0.302 nan 8.290 nan 0.000 0.749 38 M N -0.692 118.892 119.600 -0.027 0.000 2.732 38 M HA 0.676 5.156 4.480 -0.000 0.000 0.272 38 M C -2.222 174.170 176.300 0.153 0.000 1.203 38 M CA -0.738 54.611 55.300 0.083 0.000 0.841 38 M CB 1.972 34.619 32.600 0.078 0.000 1.685 38 M HN 0.243 nan 8.290 nan 0.000 0.492 39 L N 2.421 123.758 121.223 0.190 0.000 2.307 39 L HA 0.784 5.124 4.340 -0.000 0.000 0.284 39 L C -0.798 176.120 176.870 0.081 0.000 1.023 39 L CA -0.603 54.312 54.840 0.126 0.000 0.810 39 L CB 1.905 43.975 42.059 0.018 0.000 1.231 39 L HN 0.712 nan 8.230 nan 0.000 0.423 40 I N 0.762 121.353 120.570 0.036 0.000 3.074 40 I HA 0.423 4.593 4.170 -0.000 0.000 0.310 40 I C -0.013 176.099 176.117 -0.008 0.000 1.153 40 I CA -0.437 60.863 61.300 0.000 0.000 0.993 40 I CB 2.782 40.741 38.000 -0.068 0.000 1.237 40 I HN 0.675 nan 8.210 nan 0.000 0.443 41 T N 2.616 117.163 114.554 -0.011 0.000 2.918 41 T HA 0.411 4.761 4.350 -0.000 0.000 0.302 41 T C -2.514 172.174 174.700 -0.022 0.000 1.045 41 T CA -1.051 61.052 62.100 0.005 0.000 1.114 41 T CB 0.643 69.528 68.868 0.027 0.000 0.965 41 T HN 0.350 nan 8.240 nan 0.000 0.540 42 P HA 0.244 nan 4.420 nan 0.000 0.278 42 P C -0.082 177.190 177.300 -0.046 0.000 1.258 42 P CA -0.421 62.649 63.100 -0.051 0.000 0.811 42 P CB 0.798 32.464 31.700 -0.057 0.000 1.063 43 T N -1.004 113.518 114.554 -0.054 0.000 2.899 43 T HA 0.462 4.812 4.350 -0.000 0.000 0.284 43 T C 1.311 175.983 174.700 -0.047 0.000 1.004 43 T CA 1.118 63.199 62.100 -0.033 0.000 1.043 43 T CB -0.507 68.347 68.868 -0.022 0.000 1.013 43 T HN 0.752 nan 8.240 nan 0.000 0.518 44 G N 3.147 111.928 108.800 -0.032 0.000 2.550 44 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.233 44 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.233 44 G C 0.311 175.175 174.900 -0.061 0.000 1.170 44 G CA 0.295 45.370 45.100 -0.041 0.000 0.693 44 G HN 0.841 nan 8.290 nan 0.000 0.512 45 I N 4.627 125.139 120.570 -0.096 0.000 2.452 45 I HA 0.277 4.447 4.170 -0.000 0.000 0.287 45 I C -1.383 174.683 176.117 -0.085 0.000 1.079 45 I CA -1.761 59.457 61.300 -0.137 0.000 1.387 45 I CB 0.856 38.691 38.000 -0.275 0.000 1.404 45 I HN 0.050 nan 8.210 nan 0.000 0.522 46 P HA -0.093 nan 4.420 nan 0.000 0.266 46 P C 0.370 177.612 177.300 -0.096 0.000 1.195 46 P CA 0.004 63.055 63.100 -0.082 0.000 0.768 46 P CB 0.261 31.872 31.700 -0.149 0.000 0.838 47 Y N 2.377 122.669 120.300 -0.014 0.000 2.139 47 Y HA -0.290 4.260 4.550 0.000 0.000 0.282 47 Y C 1.912 177.819 175.900 0.010 0.000 1.179 47 Y CA 2.017 60.117 58.100 -0.000 0.000 1.161 47 Y CB -1.297 37.166 38.460 0.004 0.000 0.970 47 Y HN 0.430 nan 8.280 nan 0.000 0.511 48 E N 1.252 121.080 120.200 -0.620 0.000 2.338 48 E HA -0.156 4.194 4.350 -0.000 0.000 0.197 48 E C 1.176 177.688 176.600 -0.147 0.000 1.007 48 E CA 1.087 57.263 56.400 -0.375 0.000 0.849 48 E CB -0.302 29.053 29.700 -0.575 0.000 0.774 48 E HN 0.597 nan 8.360 nan 0.000 0.506 49 K N 0.554 120.885 120.400 -0.115 0.000 2.374 49 K HA 0.248 4.568 4.320 -0.000 0.000 0.196 49 K C 0.725 177.375 176.600 0.084 0.000 1.023 49 K CA -0.214 56.058 56.287 -0.025 0.000 1.103 49 K CB 0.448 32.916 32.500 -0.054 0.000 0.848 49 K HN 0.194 nan 8.250 nan 0.000 0.528 50 L N 2.921 124.196 121.223 0.086 0.000 2.513 50 L HA -0.007 4.333 4.340 -0.000 0.000 0.272 50 L C 0.706 177.716 176.870 0.234 0.000 1.187 50 L CA 0.465 55.439 54.840 0.223 0.000 0.895 50 L CB 0.348 42.489 42.059 0.138 0.000 1.147 50 L HN 0.172 nan 8.230 nan 0.000 0.483 51 T N -1.348 113.388 114.554 0.303 0.000 2.930 51 T HA 0.315 4.665 4.350 -0.000 0.000 0.290 51 T C 0.741 175.406 174.700 -0.059 0.000 1.052 51 T CA -0.917 61.174 62.100 -0.015 0.000 1.017 51 T CB 1.874 70.632 68.868 -0.185 0.000 1.137 51 T HN 0.443 nan 8.240 nan 0.000 0.511 52 E N 1.115 121.277 120.200 -0.064 0.000 2.114 52 E HA -0.110 4.240 4.350 -0.000 0.000 0.199 52 E C 2.162 178.722 176.600 -0.067 0.000 1.008 52 E CA 1.978 58.349 56.400 -0.049 0.000 0.810 52 E CB -0.695 28.975 29.700 -0.050 0.000 0.739 52 E HN 0.651 nan 8.360 nan 0.000 0.456 53 S N -0.503 115.113 115.700 -0.140 0.000 2.555 53 S HA -0.072 4.398 4.470 -0.000 0.000 0.230 53 S C 1.330 175.877 174.600 -0.088 0.000 0.978 53 S CA 0.514 58.635 58.200 -0.131 0.000 0.934 53 S CB -0.332 62.768 63.200 -0.167 0.000 0.766 53 S HN 0.427 nan 8.310 nan 0.000 0.533 54 H N 0.369 119.435 119.070 -0.006 0.000 2.470 54 H HA 0.115 4.670 4.556 -0.000 0.000 0.289 54 H C 0.331 175.654 175.328 -0.008 0.000 1.033 54 H CA -0.065 55.979 56.048 -0.007 0.000 1.331 54 H CB 0.142 29.901 29.762 -0.005 0.000 1.414 54 H HN 0.249 nan 8.280 nan 0.000 0.545 55 I N 2.485 123.122 120.570 0.110 0.000 2.752 55 I HA -0.087 4.083 4.170 -0.000 0.000 0.289 55 I C 0.292 176.439 176.117 0.051 0.000 1.197 55 I CA 0.435 61.770 61.300 0.058 0.000 1.432 55 I CB 0.107 38.123 38.000 0.028 0.000 1.359 55 I HN -0.097 nan 8.210 nan 0.000 0.571 56 V N 7.360 127.296 119.914 0.036 0.000 2.547 56 V HA 0.352 4.472 4.120 -0.000 0.000 0.299 56 V C -0.229 175.919 176.094 0.090 0.000 1.040 56 V CA -0.784 61.541 62.300 0.041 0.000 0.913 56 V CB 1.779 33.572 31.823 -0.049 0.000 0.992 56 V HN 0.513 nan 8.190 nan 0.000 0.449 57 F N 5.391 125.340 119.950 -0.001 0.000 2.421 57 F HA 0.734 5.261 4.527 -0.000 0.000 0.337 57 F C -0.395 175.408 175.800 0.005 0.000 1.105 57 F CA -0.715 57.303 58.000 0.029 0.000 1.049 57 F CB 0.851 39.898 39.000 0.077 0.000 1.139 57 F HN 0.317 nan 8.300 nan 0.000 0.479 58 I N 5.840 125.823 120.570 -0.978 0.000 2.466 58 I HA 0.220 4.390 4.170 -0.000 0.000 0.289 58 I C -0.970 174.521 176.117 -1.043 0.000 1.026 58 I CA -0.973 59.869 61.300 -0.764 0.000 1.078 58 I CB 1.764 39.472 38.000 -0.487 0.000 1.249 58 I HN 0.599 nan 8.210 nan 0.000 0.429 59 D N 4.311 124.290 120.400 -0.702 0.000 2.478 59 D HA 0.175 4.815 4.640 -0.000 0.000 0.269 59 D C 1.420 177.625 176.300 -0.158 0.000 1.232 59 D CA -0.458 53.308 54.000 -0.390 0.000 1.059 59 D CB 0.547 41.311 40.800 -0.059 0.000 1.104 59 D HN 0.559 nan 8.370 nan 0.000 0.566 60 G N -0.924 107.856 108.800 -0.032 0.000 2.462 60 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.220 60 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.220 60 G C 1.104 176.023 174.900 0.032 0.000 1.121 60 G CA 0.336 45.447 45.100 0.018 0.000 0.758 60 G HN 0.474 nan 8.290 nan 0.000 0.559 61 N N 0.486 119.193 118.700 0.010 0.000 2.422 61 N HA 0.067 4.807 4.740 -0.000 0.000 0.181 61 N C 1.731 177.258 175.510 0.029 0.000 1.080 61 N CA 0.993 54.056 53.050 0.021 0.000 0.893 61 N CB 0.324 38.814 38.487 0.004 0.000 0.973 61 N HN 0.429 nan 8.380 nan 0.000 0.456 62 G N 1.057 109.847 108.800 -0.017 0.000 2.141 62 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.231 62 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.231 62 G C 0.052 174.805 174.900 -0.246 0.000 0.984 62 G CA -0.067 44.996 45.100 -0.061 0.000 0.660 62 G HN 0.390 nan 8.290 nan 0.000 0.525 63 K N 0.968 121.244 120.400 -0.206 0.000 2.234 63 K HA 0.475 4.795 4.320 -0.000 0.000 0.282 63 K C 0.541 176.961 176.600 -0.300 0.000 1.039 63 K CA -0.341 55.793 56.287 -0.255 0.000 0.928 63 K CB 0.262 32.663 32.500 -0.165 0.000 1.039 63 K HN 0.631 nan 8.250 nan 0.000 0.470 64 H N 0.561 119.465 119.070 -0.278 0.000 2.567 64 H HA 0.295 4.851 4.556 -0.000 0.000 0.345 64 H C -0.745 174.520 175.328 -0.104 0.000 1.169 64 H CA -0.933 54.961 56.048 -0.257 0.000 1.227 64 H CB 0.587 30.145 29.762 -0.341 0.000 1.607 64 H HN 0.500 nan 8.280 nan 0.000 0.534 65 E N 0.599 120.889 120.200 0.149 0.000 2.467 65 E HA -0.092 4.258 4.350 -0.000 0.000 0.264 65 E C -0.048 176.649 176.600 0.161 0.000 1.020 65 E CA 0.030 56.516 56.400 0.144 0.000 0.945 65 E CB 0.559 30.355 29.700 0.159 0.000 0.942 65 E HN 0.559 nan 8.360 nan 0.000 0.449 66 E N 0.878 121.122 120.200 0.074 0.000 2.417 66 E HA -0.035 4.315 4.350 -0.000 0.000 0.261 66 E C 0.613 177.260 176.600 0.079 0.000 1.000 66 E CA 0.862 57.296 56.400 0.057 0.000 0.919 66 E CB 0.397 30.112 29.700 0.025 0.000 0.955 66 E HN 0.780 nan 8.360 nan 0.000 0.455 67 G N 4.184 113.036 108.800 0.086 0.000 2.148 67 G HA2 -0.292 3.667 3.960 -0.000 0.000 0.254 67 G HA3 -0.292 3.667 3.960 -0.000 0.000 0.254 67 G C 0.018 174.951 174.900 0.055 0.000 0.981 67 G CA 0.663 45.801 45.100 0.063 0.000 0.670 67 G HN 0.484 nan 8.290 nan 0.000 0.528 68 K N -0.383 120.055 120.400 0.063 0.000 2.378 68 K HA 0.645 4.965 4.320 -0.000 0.000 0.252 68 K C -0.627 175.881 176.600 -0.153 0.000 0.931 68 K CA -1.048 55.235 56.287 -0.007 0.000 0.794 68 K CB 1.726 34.238 32.500 0.020 0.000 1.181 68 K HN -0.028 nan 8.250 nan 0.000 0.425 69 L N 4.828 125.944 121.223 -0.178 0.000 2.280 69 L HA 0.424 4.764 4.340 -0.000 0.000 0.287 69 L C -2.121 174.593 176.870 -0.259 0.000 1.023 69 L CA -2.221 52.449 54.840 -0.284 0.000 0.819 69 L CB 0.749 42.719 42.059 -0.148 0.000 1.212 69 L HN 0.460 nan 8.230 nan 0.000 0.420 70 P HA 0.057 nan 4.420 nan 0.000 0.274 70 P C 0.084 177.330 177.300 -0.091 0.000 1.256 70 P CA -0.372 62.581 63.100 -0.245 0.000 0.795 70 P CB 0.723 32.179 31.700 -0.407 0.000 1.038 71 S N 0.307 115.989 115.700 -0.029 0.000 2.550 71 S HA -0.047 4.423 4.470 -0.000 0.000 0.285 71 S C 1.588 176.253 174.600 0.108 0.000 1.326 71 S CA 0.409 58.620 58.200 0.020 0.000 1.037 71 S CB -0.359 62.836 63.200 -0.009 0.000 0.838 71 S HN 0.530 nan 8.310 nan 0.000 0.519 72 S N 2.219 117.957 115.700 0.063 0.000 2.481 72 S HA 0.016 4.486 4.470 -0.000 0.000 0.231 72 S C 0.784 175.353 174.600 -0.051 0.000 0.996 72 S CA 0.676 58.913 58.200 0.061 0.000 0.942 72 S CB -0.382 62.839 63.200 0.036 0.000 0.768 72 S HN 0.851 nan 8.310 nan 0.000 0.520 73 E N 1.260 121.394 120.200 -0.109 0.000 2.370 73 E HA 0.063 4.413 4.350 -0.000 0.000 0.194 73 E C 1.130 177.412 176.600 -0.530 0.000 1.057 73 E CA -0.250 55.892 56.400 -0.430 0.000 1.011 73 E CB -0.217 29.258 29.700 -0.374 0.000 1.132 73 E HN 0.872 nan 8.360 nan 0.000 0.450 74 W N 1.311 122.439 121.300 -0.287 0.000 2.374 74 W HA -0.106 4.553 4.660 -0.000 0.000 0.288 74 W C 1.223 177.665 176.519 -0.128 0.000 1.218 74 W CA 0.281 57.503 57.345 -0.205 0.000 1.245 74 W CB -0.675 28.692 29.460 -0.156 0.000 1.126 74 W HN 0.002 nan 8.180 nan 0.000 0.545 75 R N 0.889 120.653 120.500 -1.226 0.000 2.117 75 R HA -0.199 4.141 4.340 -0.000 0.000 0.243 75 R C 2.213 178.327 176.300 -0.310 0.000 1.143 75 R CA 2.470 57.994 56.100 -0.960 0.000 0.968 75 R CB -1.023 28.699 30.300 -0.962 0.000 0.863 75 R HN 0.392 nan 8.270 nan 0.000 0.444 76 F N -1.234 118.589 119.950 -0.211 0.000 2.710 76 F HA 0.106 4.633 4.527 -0.000 0.000 0.298 76 F C 1.643 177.342 175.800 -0.167 0.000 1.137 76 F CA 0.230 58.118 58.000 -0.187 0.000 1.444 76 F CB -0.903 37.953 39.000 -0.241 0.000 1.111 76 F HN -0.035 nan 8.300 nan 0.000 0.580 77 H N -0.233 118.937 119.070 0.168 0.000 2.326 77 H HA -0.099 4.457 4.556 -0.000 0.000 0.301 77 H C 1.950 177.304 175.328 0.045 0.000 1.081 77 H CA 2.030 58.127 56.048 0.082 0.000 1.334 77 H CB -0.096 29.762 29.762 0.161 0.000 1.385 77 H HN 0.341 nan 8.280 nan 0.000 0.504 78 M N 0.851 120.638 119.600 0.312 0.000 2.175 78 M HA -0.052 4.428 4.480 -0.000 0.000 0.264 78 M C 2.459 178.866 176.300 0.179 0.000 1.063 78 M CA 1.408 56.902 55.300 0.323 0.000 1.119 78 M CB -0.210 32.595 32.600 0.341 0.000 1.377 78 M HN 0.206 nan 8.290 nan 0.000 0.415 79 A N -0.422 122.451 122.820 0.088 0.000 1.933 79 A HA 0.037 4.357 4.320 -0.000 0.000 0.218 79 A C 2.332 179.917 177.584 0.001 0.000 1.175 79 A CA 1.831 53.891 52.037 0.038 0.000 0.628 79 A CB -1.318 17.689 19.000 0.012 0.000 0.814 79 A HN 0.595 nan 8.150 nan 0.000 0.444 80 A N -1.221 121.553 122.820 -0.077 0.000 1.902 80 A HA -0.074 4.246 4.320 -0.000 0.000 0.217 80 A C 2.056 179.576 177.584 -0.107 0.000 1.181 80 A CA 1.592 53.532 52.037 -0.162 0.000 0.623 80 A CB -0.793 18.018 19.000 -0.315 0.000 0.818 80 A HN 0.564 nan 8.150 nan 0.000 0.443 81 Y N -0.053 120.295 120.300 0.080 0.000 2.242 81 Y HA -0.150 4.400 4.550 -0.000 0.000 0.291 81 Y C 2.605 178.544 175.900 0.064 0.000 1.137 81 Y CA 1.621 59.770 58.100 0.082 0.000 1.181 81 Y CB -0.499 38.025 38.460 0.106 0.000 0.989 81 Y HN 0.427 nan 8.280 nan 0.000 0.527 82 Q N -1.432 118.481 119.800 0.189 0.000 2.331 82 Q HA -0.074 4.266 4.340 -0.000 0.000 0.203 82 Q C 2.415 178.462 176.000 0.079 0.000 0.944 82 Q CA 1.067 56.945 55.803 0.124 0.000 0.892 82 Q CB -0.002 28.796 28.738 0.101 0.000 0.983 82 Q HN 0.310 nan 8.270 nan 0.000 0.482 83 S N 0.185 115.919 115.700 0.057 0.000 2.425 83 S HA 0.061 4.531 4.470 -0.000 0.000 0.225 83 S C 0.527 175.149 174.600 0.037 0.000 1.024 83 S CA 0.112 58.331 58.200 0.031 0.000 0.951 83 S CB 0.299 63.502 63.200 0.004 0.000 0.796 83 S HN 0.139 nan 8.310 nan 0.000 0.498 84 R N 1.015 121.546 120.500 0.052 0.000 2.415 84 R HA 0.312 4.652 4.340 -0.000 0.000 0.292 84 R C -2.487 173.873 176.300 0.101 0.000 1.295 84 R CA -1.846 54.290 56.100 0.060 0.000 1.137 84 R CB 1.448 31.773 30.300 0.041 0.000 1.135 84 R HN 0.195 nan 8.270 nan 0.000 0.560 85 P HA -0.229 nan 4.420 nan 0.000 0.216 85 P C 0.756 178.117 177.300 0.102 0.000 1.150 85 P CA 1.307 64.465 63.100 0.096 0.000 0.843 85 P CB 0.197 31.938 31.700 0.067 0.000 0.787 86 D N -0.484 119.969 120.400 0.088 0.000 2.350 86 D HA -0.045 4.595 4.640 -0.000 0.000 0.216 86 D C 0.591 176.959 176.300 0.113 0.000 0.968 86 D CA 0.222 54.274 54.000 0.086 0.000 0.894 86 D CB -0.598 40.243 40.800 0.067 0.000 0.909 86 D HN 0.061 nan 8.370 nan 0.000 0.520 87 A N 0.723 123.633 122.820 0.150 0.000 2.409 87 A HA 0.225 4.545 4.320 -0.000 0.000 0.267 87 A C 0.657 178.427 177.584 0.309 0.000 1.127 87 A CA -0.549 51.608 52.037 0.199 0.000 0.795 87 A CB 0.310 19.405 19.000 0.158 0.000 1.061 87 A HN 0.059 nan 8.150 nan 0.000 0.502 88 N N 0.677 119.536 118.700 0.265 0.000 2.227 88 N HA 0.291 5.031 4.740 -0.000 0.000 0.196 88 N C -0.031 175.684 175.510 0.342 0.000 1.142 88 N CA 0.941 54.140 53.050 0.247 0.000 0.887 88 N CB 0.814 39.384 38.487 0.139 0.000 1.022 88 N HN 0.779 nan 8.380 nan 0.000 0.500 89 A N 0.170 123.203 122.820 0.356 0.000 2.549 89 A HA 0.706 5.025 4.320 -0.000 0.000 0.297 89 A C -1.227 176.499 177.584 0.237 0.000 1.061 89 A CA -0.464 51.771 52.037 0.330 0.000 0.690 89 A CB 1.657 20.783 19.000 0.210 0.000 1.287 89 A HN -0.139 nan 8.150 nan 0.000 0.402 90 V N 1.550 121.604 119.914 0.233 0.000 2.588 90 V HA 0.563 4.683 4.120 -0.000 0.000 0.304 90 V C -0.658 175.535 176.094 0.165 0.000 1.042 90 V CA -0.571 61.779 62.300 0.083 0.000 0.877 90 V CB 1.727 33.482 31.823 -0.114 0.000 0.996 90 V HN 0.727 nan 8.190 nan 0.000 0.425 91 V N 3.925 123.899 119.914 0.101 0.000 2.448 91 V HA 0.496 4.616 4.120 -0.000 0.000 0.295 91 V C -0.762 175.417 176.094 0.142 0.000 1.025 91 V CA -0.576 61.809 62.300 0.142 0.000 0.859 91 V CB 1.679 33.557 31.823 0.093 0.000 0.988 91 V HN 0.980 nan 8.190 nan 0.000 0.431 92 H N 4.856 124.001 119.070 0.126 0.000 2.538 92 H HA 0.775 5.331 4.556 -0.000 0.000 0.353 92 H C -0.471 174.937 175.328 0.134 0.000 1.109 92 H CA -0.583 55.538 56.048 0.122 0.000 1.192 92 H CB 1.536 31.471 29.762 0.287 0.000 1.555 92 H HN 0.854 nan 8.280 nan 0.000 0.518 93 N N 1.013 119.347 118.700 -0.611 0.000 3.020 93 N HA 0.156 4.896 4.740 -0.000 0.000 0.248 93 N C -1.444 173.957 175.510 -0.182 0.000 1.480 93 N CA -0.831 51.984 53.050 -0.391 0.000 0.874 93 N CB 0.941 39.338 38.487 -0.149 0.000 1.433 93 N HN 0.720 nan 8.380 nan 0.000 0.530 94 H N -0.831 118.145 119.070 -0.157 0.000 2.507 94 H HA 0.552 5.108 4.556 -0.000 0.000 0.281 94 H C -0.207 175.096 175.328 -0.041 0.000 1.160 94 H CA -0.839 55.183 56.048 -0.044 0.000 0.981 94 H CB 0.459 30.232 29.762 0.019 0.000 1.665 94 H HN 0.717 nan 8.280 nan 0.000 0.554 95 A N 1.259 124.109 122.820 0.049 0.000 2.567 95 A HA 0.014 4.334 4.320 -0.000 0.000 0.240 95 A C 1.829 179.410 177.584 -0.006 0.000 1.053 95 A CA 0.132 52.177 52.037 0.014 0.000 0.755 95 A CB 0.120 19.123 19.000 0.005 0.000 0.978 95 A HN 0.432 nan 8.150 nan 0.000 0.507 96 V N 1.306 121.182 119.914 -0.064 0.000 2.255 96 V HA -0.313 3.807 4.120 -0.000 0.000 0.247 96 V C 1.904 177.879 176.094 -0.197 0.000 1.051 96 V CA 2.549 64.750 62.300 -0.165 0.000 1.018 96 V CB -1.868 29.787 31.823 -0.280 0.000 0.641 96 V HN 0.962 nan 8.190 nan 0.000 0.445 97 H N -0.574 118.480 119.070 -0.026 0.000 2.326 97 H HA -0.072 4.484 4.556 0.000 0.000 0.301 97 H C 2.461 177.773 175.328 -0.027 0.000 1.081 97 H CA 2.104 58.133 56.048 -0.031 0.000 1.334 97 H CB -0.770 28.965 29.762 -0.045 0.000 1.385 97 H HN 0.420 nan 8.280 nan 0.000 0.504 98 C N 0.297 119.641 119.300 0.073 0.000 2.393 98 C HA -0.198 4.262 4.460 -0.000 0.000 0.276 98 C C 2.830 177.824 174.990 0.007 0.000 1.215 98 C CA 1.865 60.897 59.018 0.023 0.000 1.743 98 C CB -0.874 26.864 27.740 -0.002 0.000 2.044 98 C HN 0.663 nan 8.230 nan 0.000 0.464 99 T N 0.929 115.483 114.554 -0.001 0.000 2.788 99 T HA -0.120 4.230 4.350 -0.000 0.000 0.268 99 T C 2.038 176.720 174.700 -0.029 0.000 1.044 99 T CA 1.564 63.658 62.100 -0.011 0.000 1.139 99 T CB -0.403 68.460 68.868 -0.009 0.000 0.867 99 T HN 0.661 nan 8.240 nan 0.000 0.454 100 A N 1.077 123.879 122.820 -0.030 0.000 1.902 100 A HA -0.029 4.291 4.320 -0.000 0.000 0.217 100 A C 2.581 180.150 177.584 -0.025 0.000 1.181 100 A CA 1.265 53.282 52.037 -0.034 0.000 0.623 100 A CB -0.967 18.010 19.000 -0.038 0.000 0.818 100 A HN 0.362 nan 8.150 nan 0.000 0.443 101 V N 0.862 120.781 119.914 0.008 0.000 2.407 101 V HA -0.228 3.892 4.120 -0.000 0.000 0.248 101 V C 2.930 179.012 176.094 -0.020 0.000 1.055 101 V CA 2.285 64.602 62.300 0.027 0.000 1.049 101 V CB -0.927 30.953 31.823 0.095 0.000 0.662 101 V HN 0.812 nan 8.190 nan 0.000 0.455 102 S N -0.212 115.462 115.700 -0.043 0.000 2.447 102 S HA -0.072 4.398 4.470 -0.000 0.000 0.233 102 S C 1.850 176.331 174.600 -0.199 0.000 1.006 102 S CA 1.236 59.384 58.200 -0.086 0.000 0.957 102 S CB -0.572 62.596 63.200 -0.054 0.000 0.773 102 S HN 0.572 nan 8.310 nan 0.000 0.507 103 I N 0.888 121.335 120.570 -0.206 0.000 2.617 103 I HA 0.015 4.185 4.170 -0.000 0.000 0.256 103 I C 1.887 177.861 176.117 -0.238 0.000 1.167 103 I CA 0.801 61.902 61.300 -0.332 0.000 1.469 103 I CB -0.177 37.740 38.000 -0.138 0.000 1.098 103 I HN 0.295 nan 8.210 nan 0.000 0.436 104 L N 0.332 121.479 121.223 -0.127 0.000 2.552 104 L HA -0.008 4.332 4.340 -0.000 0.000 0.227 104 L C 0.636 177.464 176.870 -0.071 0.000 1.146 104 L CA 0.161 54.955 54.840 -0.077 0.000 0.858 104 L CB -0.639 41.392 42.059 -0.047 0.000 0.969 104 L HN 0.377 nan 8.230 nan 0.000 0.451 105 N N 1.453 120.089 118.700 -0.106 0.000 2.725 105 N HA -0.214 4.526 4.740 -0.000 0.000 0.251 105 N C -0.241 175.249 175.510 -0.032 0.000 1.031 105 N CA 0.592 53.593 53.050 -0.082 0.000 0.720 105 N CB -0.489 37.953 38.487 -0.074 0.000 0.930 105 N HN 0.324 nan 8.380 nan 0.000 0.543 106 R N -0.161 120.337 120.500 -0.004 0.000 2.664 106 R HA 0.502 4.842 4.340 -0.000 0.000 0.286 106 R C 0.277 176.589 176.300 0.020 0.000 0.967 106 R CA -0.349 55.775 56.100 0.040 0.000 0.933 106 R CB 1.345 31.727 30.300 0.137 0.000 1.146 106 R HN 0.409 nan 8.270 nan 0.000 0.468 107 S N 1.942 117.636 115.700 -0.008 0.000 2.617 107 S HA 0.360 4.830 4.470 -0.000 0.000 0.269 107 S C 0.414 174.929 174.600 -0.143 0.000 1.292 107 S CA -0.682 57.481 58.200 -0.062 0.000 1.010 107 S CB 0.629 63.788 63.200 -0.068 0.000 0.944 107 S HN 0.439 nan 8.310 nan 0.000 0.536 108 I N 3.502 123.948 120.570 -0.207 0.000 2.304 108 I HA 0.335 4.505 4.170 -0.000 0.000 0.291 108 I C -1.932 173.968 176.117 -0.361 0.000 1.018 108 I CA -2.321 58.727 61.300 -0.421 0.000 1.260 108 I CB 1.230 39.055 38.000 -0.291 0.000 1.390 108 I HN 0.532 nan 8.210 nan 0.000 0.475 109 P HA 0.166 nan 4.420 nan 0.000 0.282 109 P C -0.555 176.629 177.300 -0.193 0.000 1.287 109 P CA -0.662 62.287 63.100 -0.252 0.000 0.792 109 P CB 0.875 32.449 31.700 -0.210 0.000 1.163 110 A N 1.372 124.129 122.820 -0.105 0.000 2.981 110 A HA 0.178 4.498 4.320 -0.000 0.000 0.280 110 A C 1.339 178.902 177.584 -0.036 0.000 1.797 110 A CA -0.349 51.653 52.037 -0.058 0.000 1.456 110 A CB -1.845 17.133 19.000 -0.037 0.000 1.057 110 A HN 0.552 nan 8.150 nan 0.000 0.602 111 I N -2.162 118.387 120.570 -0.034 0.000 3.728 111 I HA 0.262 4.431 4.170 -0.000 0.000 0.307 111 I C 0.542 176.702 176.117 0.072 0.000 1.276 111 I CA 0.210 61.520 61.300 0.017 0.000 1.285 111 I CB 0.007 38.025 38.000 0.031 0.000 1.038 111 I HN 0.556 nan 8.210 nan 0.000 0.445 112 H N 0.666 119.709 119.070 -0.044 0.000 3.038 112 H HA 0.140 4.696 4.556 0.000 0.000 0.362 112 H C -0.328 174.968 175.328 -0.052 0.000 1.167 112 H CA -0.611 55.401 56.048 -0.059 0.000 1.197 112 H CB 1.741 31.425 29.762 -0.131 0.000 1.840 112 H HN 0.150 nan 8.280 nan 0.000 0.540 113 Y N 2.105 122.214 120.300 -0.318 0.000 2.403 113 Y HA -0.049 4.501 4.550 0.000 0.000 0.291 113 Y C 1.598 177.600 175.900 0.170 0.000 1.143 113 Y CA 0.652 58.703 58.100 -0.080 0.000 1.257 113 Y CB -0.225 38.152 38.460 -0.139 0.000 0.984 113 Y HN 0.324 nan 8.280 nan 0.000 0.550 114 M N 0.194 119.782 119.600 -0.020 0.000 2.630 114 M HA -0.053 4.427 4.480 -0.000 0.000 0.254 114 M C 1.805 178.191 176.300 0.142 0.000 1.092 114 M CA 0.512 55.889 55.300 0.129 0.000 1.087 114 M CB -0.932 31.650 32.600 -0.030 0.000 1.453 114 M HN 0.517 nan 8.290 nan 0.000 0.509 115 I N 1.212 121.837 120.570 0.092 0.000 2.399 115 I HA -0.235 3.935 4.170 -0.000 0.000 0.254 115 I C 2.225 178.397 176.117 0.092 0.000 1.146 115 I CA 1.287 62.612 61.300 0.042 0.000 1.412 115 I CB -0.376 37.627 38.000 0.004 0.000 1.076 115 I HN 0.239 nan 8.210 nan 0.000 0.432 116 A N 0.059 122.977 122.820 0.164 0.000 2.121 116 A HA -0.004 4.316 4.320 -0.000 0.000 0.218 116 A C 2.471 180.253 177.584 0.331 0.000 1.154 116 A CA 1.279 53.428 52.037 0.187 0.000 0.679 116 A CB -1.007 18.018 19.000 0.042 0.000 0.795 116 A HN 0.495 nan 8.150 nan 0.000 0.458 117 A N -0.228 122.829 122.820 0.395 0.000 2.024 117 A HA 0.137 4.457 4.320 -0.000 0.000 0.220 117 A C 2.119 179.828 177.584 0.208 0.000 1.164 117 A CA 1.782 54.022 52.037 0.337 0.000 0.643 117 A CB -0.575 18.617 19.000 0.320 0.000 0.806 117 A HN 1.114 nan 8.150 nan 0.000 0.451 118 A N -2.425 120.468 122.820 0.122 0.000 2.345 118 A HA 0.466 4.786 4.320 -0.000 0.000 0.225 118 A C 1.605 179.230 177.584 0.067 0.000 1.243 118 A CA 1.049 53.129 52.037 0.071 0.000 0.875 118 A CB -0.615 18.392 19.000 0.013 0.000 0.929 118 A HN 1.762 nan 8.150 nan 0.000 0.502 119 G N -2.566 106.291 108.800 0.094 0.000 2.278 119 G HA2 0.100 4.060 3.960 -0.000 0.000 0.210 119 G HA3 0.100 4.060 3.960 -0.000 0.000 0.210 119 G C 0.756 175.685 174.900 0.050 0.000 1.000 119 G CA 0.230 45.374 45.100 0.074 0.000 0.635 119 G HN 1.581 nan 8.290 nan 0.000 0.495 120 G N 0.074 108.894 108.800 0.033 0.000 3.039 120 G HA2 0.531 4.491 3.960 -0.000 0.000 0.202 120 G HA3 0.531 4.491 3.960 -0.000 0.000 0.202 120 G C 0.214 175.115 174.900 0.001 0.000 1.151 120 G CA 0.762 45.869 45.100 0.011 0.000 0.836 120 G HN 0.908 nan 8.290 nan 0.000 0.598 121 N N -0.459 118.232 118.700 -0.015 0.000 2.214 121 N HA 0.224 4.964 4.740 -0.000 0.000 0.214 121 N C 0.113 175.596 175.510 -0.045 0.000 1.132 121 N CA 0.516 53.550 53.050 -0.026 0.000 0.856 121 N CB 0.502 38.971 38.487 -0.029 0.000 1.020 121 N HN 0.698 nan 8.380 nan 0.000 0.509 122 S N -0.685 114.987 115.700 -0.048 0.000 2.615 122 S HA 0.587 5.057 4.470 -0.000 0.000 0.269 122 S C -1.438 173.122 174.600 -0.067 0.000 1.161 122 S CA -1.006 57.150 58.200 -0.074 0.000 0.817 122 S CB 1.219 64.376 63.200 -0.073 0.000 1.131 122 S HN -0.033 nan 8.310 nan 0.000 0.467 123 I N 2.441 122.957 120.570 -0.089 0.000 2.420 123 I HA 0.458 4.628 4.170 -0.000 0.000 0.282 123 I C -2.430 173.638 176.117 -0.081 0.000 1.019 123 I CA -2.227 59.024 61.300 -0.083 0.000 1.130 123 I CB 0.985 38.929 38.000 -0.094 0.000 1.262 123 I HN 0.516 nan 8.210 nan 0.000 0.454 124 P HA 0.074 nan 4.420 nan 0.000 0.273 124 P C -0.493 176.764 177.300 -0.071 0.000 1.250 124 P CA -0.260 62.800 63.100 -0.066 0.000 0.793 124 P CB 1.618 33.283 31.700 -0.059 0.000 1.011 125 C N 1.678 120.938 119.300 -0.068 0.000 2.356 125 C HA 0.691 5.151 4.460 -0.000 0.000 0.324 125 C C 0.311 175.251 174.990 -0.082 0.000 1.167 125 C CA -0.271 58.705 59.018 -0.071 0.000 1.420 125 C CB -0.759 26.946 27.740 -0.058 0.000 2.036 125 C HN 0.683 nan 8.230 nan 0.000 0.435 126 A N 7.346 130.108 122.820 -0.097 0.000 2.371 126 A HA 0.683 5.002 4.320 -0.000 0.000 0.257 126 A C -2.533 174.963 177.584 -0.147 0.000 1.089 126 A CA -0.851 51.111 52.037 -0.124 0.000 0.794 126 A CB 0.084 19.020 19.000 -0.106 0.000 1.029 126 A HN 0.721 nan 8.150 nan 0.000 0.488 127 P HA 0.108 nan 4.420 nan 0.000 0.271 127 P C -0.611 176.617 177.300 -0.119 0.000 1.218 127 P CA 0.079 63.032 63.100 -0.245 0.000 0.780 127 P CB 0.194 31.631 31.700 -0.439 0.000 0.901 128 Y N 2.577 122.856 120.300 -0.034 0.000 2.597 128 Y HA 0.311 4.861 4.550 -0.000 0.000 0.336 128 Y C -0.095 175.878 175.900 0.121 0.000 1.216 128 Y CA 0.489 58.636 58.100 0.078 0.000 1.463 128 Y CB 0.031 38.576 38.460 0.140 0.000 1.303 128 Y HN 0.517 nan 8.280 nan 0.000 0.576 129 A N 3.839 126.200 122.820 -0.765 0.000 2.574 129 A HA 0.467 4.787 4.320 -0.000 0.000 0.297 129 A C -0.517 176.591 177.584 -0.793 0.000 1.062 129 A CA -0.737 50.994 52.037 -0.511 0.000 0.686 129 A CB 0.611 19.559 19.000 -0.086 0.000 1.285 129 A HN 0.676 nan 8.150 nan 0.000 0.403 130 T N 2.284 116.580 114.554 -0.430 0.000 2.891 130 T HA 0.346 4.696 4.350 -0.000 0.000 0.296 130 T C 0.972 175.598 174.700 -0.122 0.000 1.025 130 T CA 1.023 63.005 62.100 -0.196 0.000 1.149 130 T CB 0.081 68.934 68.868 -0.026 0.000 1.007 130 T HN 1.585 nan 8.240 nan 0.000 0.528 131 A N 2.817 125.629 122.820 -0.014 0.000 2.565 131 A HA 0.458 4.778 4.320 -0.000 0.000 0.237 131 A C 1.696 179.269 177.584 -0.018 0.000 1.053 131 A CA 0.209 52.289 52.037 0.072 0.000 0.755 131 A CB -0.782 18.290 19.000 0.120 0.000 0.980 131 A HN 1.858 nan 8.150 nan 0.000 0.506 132 G N 1.422 110.170 108.800 -0.087 0.000 2.162 132 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.260 132 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.260 132 G C 0.510 175.299 174.900 -0.185 0.000 0.976 132 G CA 1.316 46.300 45.100 -0.193 0.000 0.655 132 G HN 2.192 nan 8.290 nan 0.000 0.533 133 T N -3.358 111.115 114.554 -0.134 0.000 2.936 133 T HA 0.720 5.070 4.350 -0.000 0.000 0.282 133 T C 1.149 175.766 174.700 -0.138 0.000 1.003 133 T CA -0.035 61.992 62.100 -0.122 0.000 1.005 133 T CB 2.095 70.910 68.868 -0.089 0.000 1.097 133 T HN 0.055 nan 8.240 nan 0.000 0.532 134 R N 0.246 120.672 120.500 -0.123 0.000 2.081 134 R HA -0.009 4.331 4.340 -0.000 0.000 0.235 134 R C 2.369 178.584 176.300 -0.142 0.000 1.131 134 R CA 1.784 57.811 56.100 -0.122 0.000 0.960 134 R CB -0.787 29.459 30.300 -0.091 0.000 0.856 134 R HN 0.922 nan 8.270 nan 0.000 0.436 135 E N -0.192 119.917 120.200 -0.151 0.000 2.118 135 E HA -0.199 4.151 4.350 -0.000 0.000 0.195 135 E C 1.839 178.267 176.600 -0.286 0.000 0.992 135 E CA 1.022 57.280 56.400 -0.236 0.000 0.804 135 E CB -0.105 29.488 29.700 -0.178 0.000 0.741 135 E HN 0.301 nan 8.360 nan 0.000 0.458 136 L N 0.325 121.462 121.223 -0.144 0.000 2.017 136 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 136 L C 2.463 179.307 176.870 -0.043 0.000 1.073 136 L CA 1.253 56.064 54.840 -0.049 0.000 0.745 136 L CB -0.294 41.773 42.059 0.014 0.000 0.894 136 L HN 0.164 nan 8.230 nan 0.000 0.432 137 S N -0.189 115.479 115.700 -0.053 0.000 2.365 137 S HA -0.267 4.203 4.470 -0.000 0.000 0.225 137 S C 1.677 176.231 174.600 -0.078 0.000 1.039 137 S CA 1.749 59.924 58.200 -0.042 0.000 1.033 137 S CB -0.202 62.953 63.200 -0.076 0.000 0.887 137 S HN 0.462 nan 8.310 nan 0.000 0.447 138 E N -0.058 120.056 120.200 -0.143 0.000 2.077 138 E HA -0.169 4.181 4.350 -0.000 0.000 0.193 138 E C 1.902 178.447 176.600 -0.092 0.000 0.989 138 E CA 1.328 57.642 56.400 -0.144 0.000 0.800 138 E CB -0.182 29.384 29.700 -0.223 0.000 0.746 138 E HN 0.680 nan 8.360 nan 0.000 0.452 139 H N -0.670 118.365 119.070 -0.059 0.000 2.387 139 H HA -0.091 4.465 4.556 -0.000 0.000 0.299 139 H C 2.161 177.433 175.328 -0.093 0.000 1.090 139 H CA 1.053 57.060 56.048 -0.068 0.000 1.332 139 H CB 0.184 29.903 29.762 -0.072 0.000 1.386 139 H HN -0.012 nan 8.280 nan 0.000 0.516 140 V N 0.825 120.737 119.914 -0.003 0.000 2.358 140 V HA -0.255 3.865 4.120 -0.000 0.000 0.246 140 V C 2.604 178.652 176.094 -0.077 0.000 1.047 140 V CA 1.594 63.832 62.300 -0.104 0.000 1.035 140 V CB -0.812 30.895 31.823 -0.193 0.000 0.658 140 V HN 0.554 nan 8.190 nan 0.000 0.452 141 A N -0.131 122.660 122.820 -0.049 0.000 1.930 141 A HA -0.174 4.146 4.320 -0.000 0.000 0.217 141 A C 2.156 179.728 177.584 -0.021 0.000 1.175 141 A CA 2.004 54.020 52.037 -0.035 0.000 0.627 141 A CB -0.516 18.470 19.000 -0.023 0.000 0.815 141 A HN 0.475 nan 8.150 nan 0.000 0.443 142 L N -0.474 120.745 121.223 -0.007 0.000 2.093 142 L HA 0.037 4.377 4.340 -0.000 0.000 0.208 142 L C 2.545 179.410 176.870 -0.009 0.000 1.085 142 L CA 2.022 56.863 54.840 0.002 0.000 0.755 142 L CB -0.540 41.534 42.059 0.026 0.000 0.904 142 L HN 0.298 nan 8.230 nan 0.000 0.435 143 A N -0.601 122.206 122.820 -0.021 0.000 1.969 143 A HA -0.062 4.258 4.320 -0.000 0.000 0.218 143 A C 2.105 179.663 177.584 -0.044 0.000 1.169 143 A CA 1.573 53.587 52.037 -0.039 0.000 0.635 143 A CB -0.754 18.209 19.000 -0.062 0.000 0.810 143 A HN 0.478 nan 8.150 nan 0.000 0.445 144 L N -1.230 119.963 121.223 -0.050 0.000 2.591 144 L HA 0.032 4.372 4.340 -0.000 0.000 0.228 144 L C 2.108 178.964 176.870 -0.023 0.000 1.133 144 L CA 0.320 55.132 54.840 -0.046 0.000 0.880 144 L CB -0.183 41.836 42.059 -0.066 0.000 1.033 144 L HN 0.271 nan 8.230 nan 0.000 0.450 145 K N 1.717 122.108 120.400 -0.015 0.000 2.063 145 K HA -0.164 4.156 4.320 -0.000 0.000 0.208 145 K C 1.367 177.968 176.600 0.002 0.000 1.048 145 K CA 1.671 57.956 56.287 -0.003 0.000 0.928 145 K CB 0.068 32.567 32.500 -0.001 0.000 0.713 145 K HN 0.383 nan 8.250 nan 0.000 0.442 146 N N -0.582 118.117 118.700 -0.002 0.000 2.299 146 N HA 0.068 4.808 4.740 -0.000 0.000 0.246 146 N C -0.893 174.619 175.510 0.003 0.000 1.254 146 N CA -0.278 52.774 53.050 0.004 0.000 0.879 146 N CB 0.618 39.106 38.487 0.002 0.000 1.214 146 N HN -0.127 nan 8.380 nan 0.000 0.510 147 R N 0.036 120.535 120.500 -0.003 0.000 2.740 147 R HA 0.337 4.677 4.340 -0.000 0.000 0.273 147 R C 0.009 176.305 176.300 -0.006 0.000 0.998 147 R CA -0.451 55.647 56.100 -0.004 0.000 0.900 147 R CB 1.657 31.945 30.300 -0.021 0.000 1.223 147 R HN 0.023 nan 8.270 nan 0.000 0.466 148 K N 0.271 120.674 120.400 0.005 0.000 2.393 148 K HA 0.340 4.660 4.320 -0.000 0.000 0.193 148 K C 0.190 176.779 176.600 -0.020 0.000 1.026 148 K CA 0.444 56.735 56.287 0.007 0.000 1.064 148 K CB 0.915 33.440 32.500 0.042 0.000 0.833 148 K HN 0.557 nan 8.250 nan 0.000 0.521 149 A N 0.218 123.016 122.820 -0.036 0.000 2.549 149 A HA 0.606 4.926 4.320 -0.000 0.000 0.297 149 A C -1.048 176.490 177.584 -0.077 0.000 1.061 149 A CA -0.561 51.439 52.037 -0.061 0.000 0.690 149 A CB 2.028 20.993 19.000 -0.059 0.000 1.287 149 A HN -0.067 nan 8.150 nan 0.000 0.402 150 T N 1.211 115.705 114.554 -0.101 0.000 2.923 150 T HA 0.599 4.949 4.350 -0.000 0.000 0.311 150 T C -0.973 173.658 174.700 -0.116 0.000 1.183 150 T CA -0.431 61.604 62.100 -0.108 0.000 1.020 150 T CB 0.611 69.405 68.868 -0.123 0.000 1.165 150 T HN 0.602 nan 8.240 nan 0.000 0.482 151 L N 3.021 124.185 121.223 -0.097 0.000 2.421 151 L HA 0.621 4.961 4.340 -0.000 0.000 0.263 151 L C -0.813 175.992 176.870 -0.109 0.000 1.122 151 L CA -1.059 53.729 54.840 -0.087 0.000 0.804 151 L CB 0.711 42.733 42.059 -0.061 0.000 1.150 151 L HN 0.389 nan 8.230 nan 0.000 0.457 152 L N 1.670 122.833 121.223 -0.100 0.000 2.343 152 L HA 0.310 4.650 4.340 -0.000 0.000 0.278 152 L C 0.001 176.881 176.870 0.016 0.000 0.996 152 L CA 0.039 54.817 54.840 -0.103 0.000 0.831 152 L CB 1.473 43.379 42.059 -0.256 0.000 1.232 152 L HN 0.524 nan 8.230 nan 0.000 0.413 153 Q N 3.220 123.042 119.800 0.036 0.000 2.315 153 Q HA -0.052 4.288 4.340 -0.000 0.000 0.289 153 Q C -0.095 176.020 176.000 0.192 0.000 1.044 153 Q CA 0.357 56.180 55.803 0.033 0.000 0.920 153 Q CB 0.224 28.980 28.738 0.031 0.000 1.214 153 Q HN 0.591 nan 8.270 nan 0.000 0.392 154 H N 1.025 120.154 119.070 0.098 0.000 2.861 154 H HA -0.248 4.308 4.556 -0.000 0.000 0.289 154 H C 0.009 175.410 175.328 0.121 0.000 1.176 154 H CA 1.744 57.825 56.048 0.054 0.000 1.146 154 H CB -1.423 28.292 29.762 -0.079 0.000 1.330 154 H HN 0.943 nan 8.280 nan 0.000 0.379 155 H N -2.226 116.876 119.070 0.053 0.000 2.039 155 H HA 0.430 4.986 4.556 0.000 0.000 0.141 155 H C 1.329 176.556 175.328 -0.168 0.000 1.103 155 H CA 0.529 56.553 56.048 -0.041 0.000 1.115 155 H CB 1.270 31.083 29.762 0.086 0.000 0.802 155 H HN 0.371 nan 8.280 nan 0.000 0.282 156 G N 1.050 109.965 108.800 0.192 0.000 2.512 156 G HA2 0.218 4.178 3.960 -0.000 0.000 0.181 156 G HA3 0.218 4.178 3.960 -0.000 0.000 0.181 156 G C -2.205 172.717 174.900 0.038 0.000 1.173 156 G CA -0.061 45.117 45.100 0.131 0.000 0.988 156 G HN 0.266 nan 8.290 nan 0.000 0.485 157 L N 0.450 121.685 121.223 0.019 0.000 2.409 157 L HA 0.830 5.170 4.340 -0.000 0.000 0.262 157 L C -1.251 175.631 176.870 0.020 0.000 0.992 157 L CA -0.859 53.963 54.840 -0.030 0.000 0.817 157 L CB 1.540 43.572 42.059 -0.045 0.000 1.350 157 L HN 0.624 nan 8.230 nan 0.000 0.411 158 I N 3.260 123.789 120.570 -0.068 0.000 2.498 158 I HA 0.625 4.795 4.170 -0.000 0.000 0.290 158 I C -0.446 175.612 176.117 -0.098 0.000 1.032 158 I CA -0.519 60.722 61.300 -0.098 0.000 1.073 158 I CB 2.057 39.870 38.000 -0.313 0.000 1.251 158 I HN 0.822 nan 8.210 nan 0.000 0.426 159 A N 5.872 128.654 122.820 -0.063 0.000 2.393 159 A HA 0.768 5.088 4.320 -0.000 0.000 0.306 159 A C -0.797 176.771 177.584 -0.026 0.000 1.050 159 A CA -0.498 51.514 52.037 -0.042 0.000 0.724 159 A CB 1.452 20.439 19.000 -0.022 0.000 1.248 159 A HN 0.842 nan 8.150 nan 0.000 0.424 160 C N 0.789 120.081 119.300 -0.015 0.000 2.712 160 C HA 1.037 5.497 4.460 -0.000 0.000 0.308 160 C C -0.650 174.375 174.990 0.058 0.000 1.201 160 C CA -0.530 58.492 59.018 0.007 0.000 1.554 160 C CB 1.599 29.311 27.740 -0.046 0.000 2.117 160 C HN 0.966 nan 8.230 nan 0.000 0.480 161 E N 0.166 120.421 120.200 0.093 0.000 2.425 161 E HA 0.282 4.632 4.350 -0.000 0.000 0.272 161 E C 0.723 177.394 176.600 0.117 0.000 1.061 161 E CA -0.151 56.313 56.400 0.106 0.000 0.877 161 E CB 1.764 31.539 29.700 0.124 0.000 1.590 161 E HN 1.083 nan 8.360 nan 0.000 0.462 162 V N -0.662 119.312 119.914 0.099 0.000 2.809 162 V HA 0.063 4.183 4.120 -0.000 0.000 0.256 162 V C 0.380 176.530 176.094 0.093 0.000 1.080 162 V CA 1.683 64.038 62.300 0.091 0.000 1.102 162 V CB -0.898 30.963 31.823 0.063 0.000 0.705 162 V HN 0.562 nan 8.190 nan 0.000 0.475 163 N N -2.050 116.707 118.700 0.094 0.000 2.927 163 N HA 0.325 5.065 4.740 -0.000 0.000 0.248 163 N C -0.061 175.511 175.510 0.102 0.000 1.443 163 N CA -0.529 52.576 53.050 0.091 0.000 0.870 163 N CB 0.974 39.498 38.487 0.062 0.000 1.444 163 N HN -0.035 nan 8.380 nan 0.000 0.519 164 L N -0.072 121.210 121.223 0.098 0.000 2.083 164 L HA -0.031 4.309 4.340 -0.000 0.000 0.209 164 L C 2.134 179.063 176.870 0.097 0.000 1.083 164 L CA 1.363 56.264 54.840 0.102 0.000 0.752 164 L CB -0.324 41.788 42.059 0.088 0.000 0.899 164 L HN 0.664 nan 8.230 nan 0.000 0.433 165 E N 0.166 120.414 120.200 0.079 0.000 2.023 165 E HA -0.228 4.122 4.350 -0.000 0.000 0.196 165 E C 2.199 178.875 176.600 0.127 0.000 1.003 165 E CA 1.228 57.675 56.400 0.078 0.000 0.809 165 E CB 0.070 29.791 29.700 0.035 0.000 0.755 165 E HN 0.377 nan 8.360 nan 0.000 0.449 166 K N 0.090 120.556 120.400 0.109 0.000 2.097 166 K HA -0.083 4.237 4.320 -0.000 0.000 0.205 166 K C 2.088 178.847 176.600 0.266 0.000 1.050 166 K CA 0.882 57.272 56.287 0.171 0.000 0.938 166 K CB -0.150 32.404 32.500 0.089 0.000 0.718 166 K HN 0.053 nan 8.250 nan 0.000 0.442 167 A N 1.960 124.887 122.820 0.179 0.000 1.898 167 A HA -0.114 4.205 4.320 -0.000 0.000 0.216 167 A C 2.160 179.829 177.584 0.142 0.000 1.181 167 A CA 0.919 53.047 52.037 0.152 0.000 0.620 167 A CB -0.535 18.539 19.000 0.125 0.000 0.819 167 A HN 0.197 nan 8.150 nan 0.000 0.442 168 L N -1.800 119.511 121.223 0.146 0.000 2.056 168 L HA -0.172 4.168 4.340 -0.000 0.000 0.207 168 L C 2.422 179.376 176.870 0.139 0.000 1.078 168 L CA 2.211 57.121 54.840 0.116 0.000 0.749 168 L CB -0.472 41.645 42.059 0.096 0.000 0.901 168 L HN 0.782 nan 8.230 nan 0.000 0.433 169 W N 0.565 121.884 121.300 0.031 0.000 2.335 169 W HA -0.274 4.385 4.660 -0.000 0.000 0.311 169 W C 2.381 178.937 176.519 0.061 0.000 1.213 169 W CA 1.732 59.102 57.345 0.041 0.000 1.274 169 W CB -0.376 29.091 29.460 0.011 0.000 1.148 169 W HN 0.068 nan 8.180 nan 0.000 0.498 170 L N 0.612 121.857 121.223 0.036 0.000 2.017 170 L HA -0.176 4.163 4.340 -0.000 0.000 0.208 170 L C 2.565 179.288 176.870 -0.244 0.000 1.073 170 L CA 1.916 56.619 54.840 -0.227 0.000 0.745 170 L CB -1.102 40.988 42.059 0.052 0.000 0.894 170 L HN 0.153 nan 8.230 nan 0.000 0.432 171 A N -0.872 121.892 122.820 -0.094 0.000 1.908 171 A HA -0.343 3.977 4.320 -0.000 0.000 0.218 171 A C 2.024 179.543 177.584 -0.109 0.000 1.181 171 A CA 2.085 54.077 52.037 -0.075 0.000 0.627 171 A CB -0.955 18.039 19.000 -0.010 0.000 0.818 171 A HN 0.668 nan 8.150 nan 0.000 0.445 172 H N -0.500 118.447 119.070 -0.204 0.000 2.321 172 H HA -0.133 4.423 4.556 -0.000 0.000 0.300 172 H C 2.023 177.163 175.328 -0.313 0.000 1.087 172 H CA 2.106 58.023 56.048 -0.218 0.000 1.319 172 H CB -0.135 29.509 29.762 -0.196 0.000 1.379 172 H HN 0.485 nan 8.280 nan 0.000 0.501 173 E N -0.103 119.774 120.200 -0.539 0.000 2.085 173 E HA -0.125 4.225 4.350 -0.000 0.000 0.194 173 E C 2.299 178.640 176.600 -0.432 0.000 0.994 173 E CA 1.442 57.477 56.400 -0.609 0.000 0.801 173 E CB -0.404 28.743 29.700 -0.921 0.000 0.743 173 E HN 0.378 nan 8.360 nan 0.000 0.453 174 V N 0.622 120.338 119.914 -0.330 0.000 2.515 174 V HA -0.200 3.920 4.120 -0.000 0.000 0.250 174 V C 2.316 178.289 176.094 -0.203 0.000 1.058 174 V CA 1.964 64.129 62.300 -0.226 0.000 1.064 174 V CB -0.597 31.128 31.823 -0.164 0.000 0.675 174 V HN 0.296 nan 8.190 nan 0.000 0.461 175 E N 0.516 120.577 120.200 -0.232 0.000 2.106 175 E HA -0.147 4.203 4.350 -0.000 0.000 0.192 175 E C 2.001 178.446 176.600 -0.258 0.000 0.984 175 E CA 1.384 57.674 56.400 -0.183 0.000 0.806 175 E CB -0.282 29.326 29.700 -0.154 0.000 0.750 175 E HN 0.349 nan 8.360 nan 0.000 0.458 176 V N 0.691 120.374 119.914 -0.385 0.000 2.307 176 V HA -0.237 3.883 4.120 -0.000 0.000 0.245 176 V C 2.471 178.397 176.094 -0.281 0.000 1.045 176 V CA 1.731 63.813 62.300 -0.363 0.000 1.024 176 V CB -0.520 31.058 31.823 -0.409 0.000 0.651 176 V HN 0.299 nan 8.190 nan 0.000 0.449 177 L N 0.131 121.199 121.223 -0.258 0.000 2.042 177 L HA -0.182 4.158 4.340 -0.000 0.000 0.210 177 L C 2.747 179.559 176.870 -0.098 0.000 1.076 177 L CA 1.617 56.346 54.840 -0.184 0.000 0.749 177 L CB -0.837 41.116 42.059 -0.176 0.000 0.893 177 L HN 0.361 nan 8.230 nan 0.000 0.432 178 A N -0.519 122.251 122.820 -0.083 0.000 1.883 178 A HA -0.310 4.010 4.320 -0.000 0.000 0.217 178 A C 2.284 179.869 177.584 0.002 0.000 1.186 178 A CA 2.058 54.102 52.037 0.012 0.000 0.624 178 A CB -0.651 18.369 19.000 0.034 0.000 0.822 178 A HN 0.507 nan 8.150 nan 0.000 0.444 179 Q N -0.456 119.243 119.800 -0.168 0.000 2.084 179 Q HA -0.124 4.216 4.340 -0.000 0.000 0.202 179 Q C 2.017 177.911 176.000 -0.176 0.000 0.978 179 Q CA 1.460 57.043 55.803 -0.366 0.000 0.844 179 Q CB -0.243 28.003 28.738 -0.820 0.000 0.898 179 Q HN 0.697 nan 8.270 nan 0.000 0.426 180 L N -0.358 120.789 121.223 -0.127 0.000 2.083 180 L HA -0.208 4.132 4.340 -0.000 0.000 0.209 180 L C 2.429 179.330 176.870 0.052 0.000 1.083 180 L CA 1.231 56.042 54.840 -0.049 0.000 0.752 180 L CB -0.607 41.421 42.059 -0.052 0.000 0.899 180 L HN 0.340 nan 8.230 nan 0.000 0.433 181 Y N 0.622 120.879 120.300 -0.073 0.000 2.220 181 Y HA -0.155 4.395 4.550 -0.000 0.000 0.291 181 Y C 2.259 178.139 175.900 -0.032 0.000 1.129 181 Y CA 1.225 59.298 58.100 -0.044 0.000 1.161 181 Y CB -0.244 38.190 38.460 -0.042 0.000 0.997 181 Y HN -0.006 nan 8.280 nan 0.000 0.522 182 L N -1.186 120.006 121.223 -0.051 0.000 2.093 182 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 182 L C 2.290 179.102 176.870 -0.096 0.000 1.085 182 L CA 1.679 56.443 54.840 -0.127 0.000 0.755 182 L CB -0.836 41.216 42.059 -0.013 0.000 0.904 182 L HN 0.101 nan 8.230 nan 0.000 0.435 183 T N -1.167 113.353 114.554 -0.057 0.000 2.708 183 T HA -0.173 4.177 4.350 -0.000 0.000 0.266 183 T C 1.957 176.629 174.700 -0.048 0.000 1.037 183 T CA 1.986 64.058 62.100 -0.045 0.000 1.146 183 T CB -0.357 68.484 68.868 -0.044 0.000 0.865 183 T HN 0.557 nan 8.240 nan 0.000 0.435 184 T N 0.683 115.212 114.554 -0.041 0.000 2.942 184 T HA 0.076 4.426 4.350 -0.000 0.000 0.265 184 T C 1.899 176.556 174.700 -0.071 0.000 1.062 184 T CA 0.331 62.413 62.100 -0.030 0.000 1.139 184 T CB -0.542 68.336 68.868 0.017 0.000 0.883 184 T HN 0.074 nan 8.240 nan 0.000 0.468 185 L N 1.682 122.808 121.223 -0.161 0.000 2.191 185 L HA 0.272 4.612 4.340 -0.000 0.000 0.212 185 L C 2.748 179.538 176.870 -0.134 0.000 1.103 185 L CA 1.235 55.946 54.840 -0.216 0.000 0.769 185 L CB -1.082 40.719 42.059 -0.430 0.000 0.908 185 L HN 0.431 nan 8.230 nan 0.000 0.438 186 A N -1.286 121.472 122.820 -0.104 0.000 2.066 186 A HA -0.039 4.281 4.320 -0.000 0.000 0.218 186 A C 1.959 179.514 177.584 -0.048 0.000 1.157 186 A CA 1.135 53.131 52.037 -0.069 0.000 0.670 186 A CB -0.401 18.567 19.000 -0.054 0.000 0.804 186 A HN 0.346 nan 8.150 nan 0.000 0.453 187 I N -1.581 118.963 120.570 -0.043 0.000 2.522 187 I HA 0.078 4.248 4.170 -0.000 0.000 0.240 187 I C 1.133 177.234 176.117 -0.026 0.000 1.078 187 I CA 1.308 62.591 61.300 -0.028 0.000 1.422 187 I CB -1.290 36.698 38.000 -0.020 0.000 1.188 187 I HN 0.220 nan 8.210 nan 0.000 0.442 188 T N 0.752 115.290 114.554 -0.027 0.000 2.893 188 T HA 0.407 4.757 4.350 -0.000 0.000 0.293 188 T C -1.684 173.001 174.700 -0.024 0.000 1.027 188 T CA -0.463 61.625 62.100 -0.019 0.000 0.988 188 T CB 1.735 70.600 68.868 -0.006 0.000 1.043 188 T HN 0.095 nan 8.240 nan 0.000 0.461 189 D N 3.785 124.174 120.400 -0.018 0.000 2.788 189 D HA 0.547 5.187 4.640 -0.000 0.000 0.247 189 D C -2.029 174.272 176.300 0.002 0.000 1.236 189 D CA -1.088 52.904 54.000 -0.014 0.000 0.898 189 D CB 1.758 42.538 40.800 -0.033 0.000 1.401 189 D HN 0.440 nan 8.370 nan 0.000 0.549 190 P HA 0.369 nan 4.420 nan 0.000 0.278 190 P C -0.589 176.740 177.300 0.048 0.000 1.266 190 P CA -0.614 62.509 63.100 0.039 0.000 0.807 190 P CB 0.769 32.498 31.700 0.048 0.000 1.094 191 V N 1.934 121.905 119.914 0.095 0.000 2.583 191 V HA 0.177 4.297 4.120 -0.000 0.000 0.287 191 V C -1.902 174.240 176.094 0.080 0.000 1.051 191 V CA -1.234 61.127 62.300 0.103 0.000 1.010 191 V CB 0.140 32.085 31.823 0.203 0.000 0.988 191 V HN 0.614 nan 8.190 nan 0.000 0.478 192 P HA 0.232 nan 4.420 nan 0.000 0.265 192 P C -0.634 176.686 177.300 0.033 0.000 1.193 192 P CA 0.211 63.332 63.100 0.035 0.000 0.765 192 P CB 0.527 32.243 31.700 0.027 0.000 0.823 193 V N 0.799 120.723 119.914 0.017 0.000 3.126 193 V HA 0.549 4.669 4.120 -0.000 0.000 0.314 193 V C -0.407 175.685 176.094 -0.004 0.000 1.138 193 V CA -1.266 61.036 62.300 0.003 0.000 1.034 193 V CB 1.483 33.299 31.823 -0.011 0.000 1.075 193 V HN 0.210 nan 8.190 nan 0.000 0.442 194 L N 2.522 123.739 121.223 -0.010 0.000 2.395 194 L HA 0.544 4.884 4.340 -0.000 0.000 0.269 194 L C 1.038 177.897 176.870 -0.018 0.000 1.133 194 L CA -0.055 54.776 54.840 -0.014 0.000 0.812 194 L CB 1.590 43.640 42.059 -0.015 0.000 1.125 194 L HN 1.050 nan 8.230 nan 0.000 0.452 195 S N -0.252 115.436 115.700 -0.020 0.000 2.600 195 S HA 0.058 4.528 4.470 -0.000 0.000 0.265 195 S C 0.557 175.143 174.600 -0.025 0.000 1.325 195 S CA -0.676 57.512 58.200 -0.020 0.000 1.002 195 S CB 0.993 64.181 63.200 -0.019 0.000 0.921 195 S HN 0.603 nan 8.310 nan 0.000 0.554 196 D N 1.303 121.689 120.400 -0.023 0.000 2.149 196 D HA -0.090 4.550 4.640 -0.000 0.000 0.198 196 D C 1.851 178.134 176.300 -0.028 0.000 0.990 196 D CA 1.771 55.757 54.000 -0.025 0.000 0.839 196 D CB -0.345 40.443 40.800 -0.021 0.000 0.948 196 D HN 0.831 nan 8.370 nan 0.000 0.460 197 E N 0.458 120.642 120.200 -0.027 0.000 2.072 197 E HA -0.169 4.181 4.350 -0.000 0.000 0.191 197 E C 1.887 178.462 176.600 -0.040 0.000 0.985 197 E CA 0.935 57.316 56.400 -0.031 0.000 0.801 197 E CB -0.074 29.610 29.700 -0.027 0.000 0.750 197 E HN 0.119 nan 8.360 nan 0.000 0.452 198 E N 1.000 121.176 120.200 -0.041 0.000 2.110 198 E HA -0.157 4.193 4.350 -0.000 0.000 0.193 198 E C 1.789 178.350 176.600 -0.065 0.000 0.988 198 E CA 0.931 57.300 56.400 -0.052 0.000 0.804 198 E CB -0.084 29.589 29.700 -0.045 0.000 0.745 198 E HN 0.169 nan 8.360 nan 0.000 0.458 199 I N 0.685 121.222 120.570 -0.054 0.000 2.315 199 I HA -0.149 4.021 4.170 -0.000 0.000 0.248 199 I C 2.272 178.342 176.117 -0.078 0.000 1.117 199 I CA 1.222 62.484 61.300 -0.063 0.000 1.404 199 I CB -1.639 36.335 38.000 -0.043 0.000 1.071 199 I HN 0.165 nan 8.210 nan 0.000 0.419 200 A N 0.798 123.582 122.820 -0.059 0.000 1.902 200 A HA -0.148 4.172 4.320 -0.000 0.000 0.217 200 A C 2.556 180.097 177.584 -0.071 0.000 1.181 200 A CA 1.796 53.800 52.037 -0.055 0.000 0.623 200 A CB -0.951 18.026 19.000 -0.038 0.000 0.818 200 A HN 0.235 nan 8.150 nan 0.000 0.443 201 V N -0.282 119.585 119.914 -0.078 0.000 2.287 201 V HA -0.258 3.862 4.120 -0.000 0.000 0.248 201 V C 2.583 178.593 176.094 -0.140 0.000 1.053 201 V CA 2.087 64.333 62.300 -0.090 0.000 1.027 201 V CB -0.873 30.899 31.823 -0.085 0.000 0.646 201 V HN 0.385 nan 8.190 nan 0.000 0.447 202 V N -0.431 119.365 119.914 -0.197 0.000 2.332 202 V HA -0.278 3.842 4.120 -0.000 0.000 0.248 202 V C 2.324 178.150 176.094 -0.446 0.000 1.055 202 V CA 1.991 64.072 62.300 -0.365 0.000 1.038 202 V CB -0.567 31.022 31.823 -0.390 0.000 0.651 202 V HN 0.432 nan 8.190 nan 0.000 0.450 203 L N -0.362 120.703 121.223 -0.263 0.000 2.012 203 L HA -0.239 4.101 4.340 -0.000 0.000 0.210 203 L C 2.675 179.513 176.870 -0.054 0.000 1.073 203 L CA 1.943 56.699 54.840 -0.140 0.000 0.748 203 L CB -0.468 41.556 42.059 -0.057 0.000 0.891 203 L HN 0.349 nan 8.230 nan 0.000 0.431 204 E N 0.372 120.541 120.200 -0.052 0.000 2.038 204 E HA -0.284 4.066 4.350 -0.000 0.000 0.195 204 E C 2.102 178.708 176.600 0.011 0.000 1.000 204 E CA 1.594 57.986 56.400 -0.013 0.000 0.803 204 E CB -0.009 29.677 29.700 -0.023 0.000 0.750 204 E HN 0.127 nan 8.360 nan 0.000 0.448 205 K N -0.912 119.474 120.400 -0.024 0.000 2.074 205 K HA -0.103 4.217 4.320 -0.000 0.000 0.209 205 K C 0.368 177.077 176.600 0.182 0.000 1.048 205 K CA 0.778 57.081 56.287 0.027 0.000 0.926 205 K CB -0.195 32.281 32.500 -0.041 0.000 0.713 205 K HN 0.004 nan 8.250 nan 0.000 0.444 206 F N 0.000 119.970 119.950 0.033 0.000 2.286 206 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 206 F CA 0.000 58.026 58.000 0.044 0.000 1.383 206 F CB 0.000 39.044 39.000 0.073 0.000 1.145 206 F HN 0.000 nan 8.300 nan 0.000 0.574