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 1f4c_1_B DATA FIRST_RESID 2 DATA SEQUENCE KQYLELMQKV LDEGTQKNDR TGTGTLSIFG HQMRFNLQDG FPLVTTKRCH DATA SEQUENCE LRSIIHELLW FLQGDTNIAY LHENNVTIWD EWADENGDLG PVYGKQWRAW DATA SEQUENCE PTPDGRHIDQ ITTVLNQLKN DPDSRRIIVS AWNVGELDKM ALAPCHAFFQ DATA SEQUENCE FYVADGKLSC QLYQRSCDVF LGLPFNIASY ALLVHMMAQQ CDLEVGDFVW DATA SEQUENCE TGGDTHLYSN HMDQTHLQLS REPRPLPKLI IKRKPESIFD YRFEDFEIEG DATA SEQUENCE YDPHPGIKAP 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.663 176.600 0.105 0.000 0.988 2 K CA 0.000 56.350 56.287 0.106 0.000 0.838 2 K CB 0.000 32.545 32.500 0.075 0.000 1.064 3 Q N 0.162 120.040 119.800 0.130 0.000 2.119 3 Q HA -0.079 4.261 4.340 0.000 0.000 0.201 3 Q C 1.675 177.756 176.000 0.135 0.000 0.972 3 Q CA 1.964 57.819 55.803 0.086 0.000 0.847 3 Q CB -0.422 28.284 28.738 -0.054 0.000 0.903 3 Q HN 0.419 nan 8.270 nan 0.000 0.433 4 Y N 0.968 121.321 120.300 0.088 0.000 2.145 4 Y HA -0.199 4.352 4.550 0.000 0.000 0.286 4 Y C 1.647 177.531 175.900 -0.027 0.000 1.145 4 Y CA 1.459 59.564 58.100 0.008 0.000 1.148 4 Y CB -0.188 38.267 38.460 -0.008 0.000 0.981 4 Y HN 0.036 nan 8.280 nan 0.000 0.507 5 L N -0.010 121.212 121.223 -0.000 0.000 2.083 5 L HA -0.215 4.125 4.340 0.000 0.000 0.209 5 L C 2.320 179.129 176.870 -0.102 0.000 1.083 5 L CA 1.780 56.573 54.840 -0.079 0.000 0.752 5 L CB -0.559 41.520 42.059 0.033 0.000 0.899 5 L HN 0.291 nan 8.230 nan 0.000 0.433 6 E N -0.068 120.103 120.200 -0.048 0.000 2.110 6 E HA -0.252 4.098 4.350 0.000 0.000 0.193 6 E C 2.069 178.607 176.600 -0.104 0.000 0.988 6 E CA 1.002 57.377 56.400 -0.041 0.000 0.804 6 E CB -0.131 29.576 29.700 0.013 0.000 0.745 6 E HN 0.270 nan 8.360 nan 0.000 0.458 7 L N 0.589 121.697 121.223 -0.192 0.000 2.027 7 L HA -0.151 4.189 4.340 0.000 0.000 0.206 7 L C 2.139 178.809 176.870 -0.333 0.000 1.074 7 L CA 1.692 56.311 54.840 -0.369 0.000 0.745 7 L CB -0.317 41.451 42.059 -0.486 0.000 0.898 7 L HN 0.137 nan 8.230 nan 0.000 0.433 8 M N -1.021 118.352 119.600 -0.378 0.000 2.082 8 M HA -0.292 4.188 4.480 0.000 0.000 0.258 8 M C 2.392 178.592 176.300 -0.167 0.000 1.069 8 M CA 2.281 57.405 55.300 -0.294 0.000 1.102 8 M CB -0.393 32.022 32.600 -0.309 0.000 1.336 8 M HN 0.397 nan 8.290 nan 0.000 0.404 9 Q N 0.610 120.333 119.800 -0.129 0.000 2.124 9 Q HA -0.177 4.163 4.340 0.000 0.000 0.202 9 Q C 1.807 177.776 176.000 -0.052 0.000 0.977 9 Q CA 1.790 57.554 55.803 -0.064 0.000 0.850 9 Q CB -0.171 28.545 28.738 -0.036 0.000 0.901 9 Q HN 0.365 nan 8.270 nan 0.000 0.429 10 K N -0.939 119.417 120.400 -0.073 0.000 2.057 10 K HA -0.106 4.214 4.320 0.000 0.000 0.207 10 K C 1.787 178.358 176.600 -0.049 0.000 1.049 10 K CA 1.392 57.650 56.287 -0.049 0.000 0.931 10 K CB -0.010 32.457 32.500 -0.055 0.000 0.714 10 K HN 0.150 nan 8.250 nan 0.000 0.440 11 V N 1.961 121.826 119.914 -0.082 0.000 2.261 11 V HA -0.277 3.843 4.120 0.000 0.000 0.246 11 V C 2.402 178.480 176.094 -0.028 0.000 1.047 11 V CA 1.671 63.940 62.300 -0.052 0.000 1.015 11 V CB -0.456 31.325 31.823 -0.070 0.000 0.642 11 V HN 0.337 nan 8.190 nan 0.000 0.446 12 L N 0.113 121.314 121.223 -0.037 0.000 2.021 12 L HA -0.266 4.074 4.340 0.000 0.000 0.215 12 L C 2.414 179.291 176.870 0.010 0.000 1.074 12 L CA 2.014 56.847 54.840 -0.011 0.000 0.760 12 L CB -0.766 41.290 42.059 -0.005 0.000 0.889 12 L HN 0.411 nan 8.230 nan 0.000 0.433 13 D N -0.750 119.655 120.400 0.007 0.000 2.194 13 D HA -0.113 4.527 4.640 0.000 0.000 0.204 13 D C 1.725 178.034 176.300 0.014 0.000 0.964 13 D CA 1.115 55.123 54.000 0.014 0.000 0.846 13 D CB 0.095 40.902 40.800 0.012 0.000 0.962 13 D HN 0.480 nan 8.370 nan 0.000 0.490 14 E N 0.061 120.268 120.200 0.012 0.000 2.539 14 E HA 0.220 4.570 4.350 0.000 0.000 0.215 14 E C 1.052 177.666 176.600 0.023 0.000 0.965 14 E CA -0.243 56.168 56.400 0.019 0.000 1.019 14 E CB 1.030 30.745 29.700 0.024 0.000 1.059 14 E HN 0.009 nan 8.360 nan 0.000 0.496 15 G N 1.985 110.795 108.800 0.017 0.000 2.559 15 G HA2 0.137 4.097 3.960 0.000 0.000 0.235 15 G HA3 0.137 4.097 3.960 0.000 0.000 0.235 15 G C 0.243 175.156 174.900 0.021 0.000 1.266 15 G CA 0.112 45.226 45.100 0.023 0.000 0.847 15 G HN 0.080 nan 8.290 nan 0.000 0.583 16 T N -1.135 113.432 114.554 0.023 0.000 2.925 16 T HA 0.521 4.871 4.350 0.000 0.000 0.285 16 T C -0.113 174.591 174.700 0.006 0.000 1.021 16 T CA -0.805 61.303 62.100 0.014 0.000 1.042 16 T CB 1.958 70.834 68.868 0.013 0.000 1.037 16 T HN 0.531 nan 8.240 nan 0.000 0.481 17 Q N 1.594 121.395 119.800 0.002 0.000 2.296 17 Q HA 0.432 4.772 4.340 0.000 0.000 0.262 17 Q C -0.805 175.188 176.000 -0.011 0.000 0.981 17 Q CA 0.395 56.196 55.803 -0.004 0.000 0.905 17 Q CB 0.465 29.203 28.738 0.001 0.000 1.186 17 Q HN 0.720 nan 8.270 nan 0.000 0.399 18 K N 2.908 123.294 120.400 -0.023 0.000 2.395 18 K HA 0.502 4.822 4.320 0.000 0.000 0.245 18 K C -0.889 175.694 176.600 -0.028 0.000 1.017 18 K CA -1.147 55.121 56.287 -0.031 0.000 0.852 18 K CB 1.321 33.791 32.500 -0.050 0.000 1.311 18 K HN 0.533 nan 8.250 nan 0.000 0.452 19 N N 1.029 119.715 118.700 -0.022 0.000 2.472 19 N HA 0.198 4.938 4.740 0.000 0.000 0.289 19 N C -1.567 173.936 175.510 -0.011 0.000 1.156 19 N CA -0.393 52.653 53.050 -0.007 0.000 0.940 19 N CB 1.010 39.497 38.487 0.000 0.000 1.200 19 N HN 0.604 nan 8.380 nan 0.000 0.511 20 D N -0.156 120.255 120.400 0.018 0.000 2.525 20 D HA 0.317 4.957 4.640 0.000 0.000 0.249 20 D C 0.416 176.744 176.300 0.046 0.000 1.072 20 D CA -0.424 53.592 54.000 0.027 0.000 1.067 20 D CB 0.838 41.678 40.800 0.068 0.000 1.282 20 D HN 0.434 nan 8.370 nan 0.000 0.587 21 R N -1.113 119.423 120.500 0.059 0.000 2.200 21 R HA -0.073 4.267 4.340 0.000 0.000 0.234 21 R C 1.819 178.152 176.300 0.056 0.000 1.127 21 R CA 1.899 58.034 56.100 0.058 0.000 0.989 21 R CB -0.445 29.898 30.300 0.073 0.000 0.869 21 R HN 0.719 nan 8.270 nan 0.000 0.459 22 T N -3.317 111.275 114.554 0.064 0.000 3.129 22 T HA 0.140 4.490 4.350 0.000 0.000 0.251 22 T C 1.405 176.124 174.700 0.030 0.000 1.117 22 T CA 0.541 62.667 62.100 0.044 0.000 1.034 22 T CB 0.514 69.403 68.868 0.035 0.000 0.968 22 T HN 0.379 nan 8.240 nan 0.000 0.526 23 G N 0.936 109.757 108.800 0.036 0.000 2.162 23 G HA2 -0.252 3.708 3.960 0.000 0.000 0.260 23 G HA3 -0.252 3.708 3.960 0.000 0.000 0.260 23 G C 0.169 175.086 174.900 0.029 0.000 0.976 23 G CA 0.364 45.479 45.100 0.026 0.000 0.655 23 G HN 0.748 nan 8.290 nan 0.000 0.533 24 T N 0.826 115.409 114.554 0.047 0.000 2.889 24 T HA 0.588 4.938 4.350 0.000 0.000 0.291 24 T C 1.021 175.774 174.700 0.087 0.000 0.995 24 T CA 0.279 62.415 62.100 0.060 0.000 1.092 24 T CB 1.804 70.712 68.868 0.068 0.000 0.954 24 T HN 0.939 nan 8.240 nan 0.000 0.506 25 G N 1.160 109.999 108.800 0.066 0.000 2.528 25 G HA2 0.624 4.584 3.960 0.000 0.000 0.289 25 G HA3 0.624 4.584 3.960 0.000 0.000 0.289 25 G C -0.223 174.696 174.900 0.032 0.000 1.192 25 G CA -0.563 44.559 45.100 0.038 0.000 0.921 25 G HN 0.900 nan 8.290 nan 0.000 0.512 26 T N -2.524 112.006 114.554 -0.039 0.000 2.864 26 T HA 0.634 4.985 4.350 0.000 0.000 0.299 26 T C -0.845 173.827 174.700 -0.047 0.000 1.166 26 T CA -0.861 61.179 62.100 -0.099 0.000 1.007 26 T CB 1.544 70.254 68.868 -0.262 0.000 1.219 26 T HN 0.349 nan 8.240 nan 0.000 0.506 27 L N 2.558 123.765 121.223 -0.027 0.000 2.305 27 L HA 0.703 5.043 4.340 0.000 0.000 0.284 27 L C 0.067 176.952 176.870 0.024 0.000 1.013 27 L CA -0.674 54.166 54.840 -0.001 0.000 0.819 27 L CB 1.680 43.740 42.059 0.002 0.000 1.227 27 L HN 1.071 nan 8.230 nan 0.000 0.417 28 S N 3.936 119.657 115.700 0.035 0.000 2.627 28 S HA 0.841 5.311 4.470 0.000 0.000 0.283 28 S C -0.647 174.004 174.600 0.084 0.000 1.127 28 S CA -0.814 57.434 58.200 0.081 0.000 0.863 28 S CB 2.481 65.751 63.200 0.117 0.000 1.121 28 S HN 0.539 nan 8.310 nan 0.000 0.479 29 I N -1.734 118.904 120.570 0.113 0.000 3.108 29 I HA 0.854 5.024 4.170 0.000 0.000 0.312 29 I C -1.579 174.678 176.117 0.233 0.000 1.095 29 I CA -1.294 60.087 61.300 0.134 0.000 1.000 29 I CB 1.880 39.933 38.000 0.089 0.000 1.229 29 I HN 0.638 nan 8.210 nan 0.000 0.454 30 F N 1.974 121.950 119.950 0.044 0.000 2.518 30 F HA 0.753 5.280 4.527 -0.000 0.000 0.323 30 F C 0.223 176.045 175.800 0.038 0.000 1.129 30 F CA -0.197 57.826 58.000 0.039 0.000 0.920 30 F CB 1.494 40.511 39.000 0.028 0.000 1.160 30 F HN 0.955 nan 8.300 nan 0.000 0.440 31 G N 4.018 112.490 108.800 -0.548 0.000 3.445 31 G HA2 0.085 4.045 3.960 0.000 0.000 0.680 31 G HA3 0.085 4.045 3.960 0.000 0.000 0.680 31 G C -1.643 173.191 174.900 -0.110 0.000 0.972 31 G CA -0.171 44.663 45.100 -0.444 0.000 0.798 31 G HN 1.336 nan 8.290 nan 0.000 0.461 32 H N 0.706 119.652 119.070 -0.208 0.000 3.064 32 H HA 0.771 5.327 4.556 0.000 0.000 0.352 32 H C -0.715 174.569 175.328 -0.074 0.000 1.260 32 H CA -0.353 55.660 56.048 -0.058 0.000 1.160 32 H CB 2.035 31.861 29.762 0.108 0.000 1.879 32 H HN 0.767 nan 8.280 nan 0.000 0.544 33 Q N 3.606 123.102 119.800 -0.507 0.000 2.309 33 Q HA 0.564 4.904 4.340 0.000 0.000 0.273 33 Q C -1.718 174.154 176.000 -0.213 0.000 1.040 33 Q CA -0.797 54.858 55.803 -0.246 0.000 0.834 33 Q CB 1.926 30.505 28.738 -0.265 0.000 1.345 33 Q HN 0.691 nan 8.270 nan 0.000 0.414 34 M N 1.955 121.552 119.600 -0.005 0.000 2.619 34 M HA 0.599 5.080 4.480 0.000 0.000 0.297 34 M C -1.055 175.057 176.300 -0.313 0.000 1.229 34 M CA -0.791 54.407 55.300 -0.170 0.000 0.860 34 M CB 2.905 35.420 32.600 -0.142 0.000 1.741 34 M HN 0.495 nan 8.290 nan 0.000 0.462 35 R N 1.285 121.479 120.500 -0.510 0.000 2.575 35 R HA 0.672 5.012 4.340 0.000 0.000 0.293 35 R C -2.185 173.784 176.300 -0.553 0.000 0.983 35 R CA -0.351 55.517 56.100 -0.386 0.000 0.887 35 R CB 1.338 31.508 30.300 -0.217 0.000 1.184 35 R HN 0.607 nan 8.270 nan 0.000 0.445 36 F N 2.998 122.979 119.950 0.050 0.000 2.427 36 F HA 0.309 4.836 4.527 0.000 0.000 0.348 36 F C 0.423 176.271 175.800 0.079 0.000 1.125 36 F CA -1.014 57.032 58.000 0.077 0.000 0.989 36 F CB 1.455 40.520 39.000 0.110 0.000 1.165 36 F HN 0.372 nan 8.300 nan 0.000 0.442 37 N N 4.247 123.060 118.700 0.188 0.000 2.405 37 N HA 0.125 4.865 4.740 0.000 0.000 0.260 37 N C 0.616 176.224 175.510 0.164 0.000 1.152 37 N CA 0.125 53.260 53.050 0.141 0.000 0.948 37 N CB 0.818 39.359 38.487 0.091 0.000 1.111 37 N HN 0.762 nan 8.380 nan 0.000 0.485 38 L N 2.724 124.045 121.223 0.163 0.000 2.465 38 L HA -0.049 4.291 4.340 0.000 0.000 0.224 38 L C 1.967 178.938 176.870 0.168 0.000 1.145 38 L CA 0.637 55.581 54.840 0.173 0.000 0.834 38 L CB -0.104 42.051 42.059 0.161 0.000 0.944 38 L HN 0.567 nan 8.230 nan 0.000 0.451 39 Q N -0.288 119.586 119.800 0.123 0.000 2.378 39 Q HA -0.122 4.218 4.340 0.000 0.000 0.205 39 Q C 0.957 177.022 176.000 0.108 0.000 0.954 39 Q CA 0.635 56.504 55.803 0.110 0.000 0.901 39 Q CB 0.202 28.988 28.738 0.080 0.000 0.981 39 Q HN 0.463 nan 8.270 nan 0.000 0.483 40 D N -0.230 120.236 120.400 0.110 0.000 2.363 40 D HA 0.103 4.743 4.640 0.000 0.000 0.220 40 D C 0.616 176.980 176.300 0.108 0.000 0.994 40 D CA 0.786 54.846 54.000 0.100 0.000 0.890 40 D CB 0.604 41.462 40.800 0.096 0.000 0.906 40 D HN 0.282 nan 8.370 nan 0.000 0.530 41 G N 0.041 108.919 108.800 0.130 0.000 2.334 41 G HA2 -0.018 3.943 3.960 0.000 0.000 0.566 41 G HA3 -0.018 3.943 3.960 0.000 0.000 0.566 41 G C -1.434 173.552 174.900 0.143 0.000 1.413 41 G CA -1.166 44.015 45.100 0.135 0.000 0.993 41 G HN 0.029 nan 8.290 nan 0.000 0.642 42 F N 3.195 123.135 119.950 -0.016 0.000 2.467 42 F HA 0.561 5.088 4.527 0.000 0.000 0.362 42 F C -1.234 174.491 175.800 -0.126 0.000 1.090 42 F CA -1.934 56.011 58.000 -0.091 0.000 1.202 42 F CB 1.487 40.366 39.000 -0.202 0.000 1.113 42 F HN 0.207 nan 8.300 nan 0.000 0.541 43 P HA 0.060 nan 4.420 nan 0.000 0.226 43 P C -0.868 176.060 177.300 -0.620 0.000 1.783 43 P CA 0.005 62.730 63.100 -0.625 0.000 0.980 43 P CB 0.153 31.356 31.700 -0.828 0.000 1.967 44 L N 2.672 123.693 121.223 -0.336 0.000 2.272 44 L HA 0.233 4.573 4.340 0.000 0.000 0.289 44 L C 0.041 176.815 176.870 -0.160 0.000 1.032 44 L CA -0.699 53.978 54.840 -0.273 0.000 0.810 44 L CB 1.553 43.450 42.059 -0.269 0.000 1.205 44 L HN -0.133 nan 8.230 nan 0.000 0.422 45 V N 4.643 124.413 119.914 -0.240 0.000 2.584 45 V HA -0.040 4.081 4.120 0.000 0.000 0.303 45 V C 1.504 177.619 176.094 0.035 0.000 1.035 45 V CA 1.291 63.471 62.300 -0.200 0.000 1.172 45 V CB 0.683 32.244 31.823 -0.437 0.000 0.896 45 V HN 1.023 nan 8.190 nan 0.000 0.486 46 T N -0.552 114.046 114.554 0.074 0.000 3.040 46 T HA -0.044 4.306 4.350 0.000 0.000 0.250 46 T C 1.343 176.095 174.700 0.087 0.000 1.058 46 T CA 0.469 62.638 62.100 0.115 0.000 0.988 46 T CB -0.095 68.840 68.868 0.111 0.000 0.993 46 T HN 0.772 nan 8.240 nan 0.000 0.519 47 T N 0.280 114.847 114.554 0.023 0.000 3.148 47 T HA 0.214 4.565 4.350 0.000 0.000 0.253 47 T C 0.365 175.027 174.700 -0.062 0.000 1.134 47 T CA -0.289 61.764 62.100 -0.078 0.000 1.051 47 T CB -0.594 68.218 68.868 -0.092 0.000 0.959 47 T HN 0.787 nan 8.240 nan 0.000 0.525 48 K N -0.038 120.354 120.400 -0.013 0.000 2.572 48 K HA 0.386 4.706 4.320 0.000 0.000 0.263 48 K C -1.177 175.414 176.600 -0.015 0.000 0.932 48 K CA -1.065 55.218 56.287 -0.007 0.000 0.838 48 K CB 1.576 34.057 32.500 -0.033 0.000 1.366 48 K HN -0.010 nan 8.250 nan 0.000 0.425 49 R N 2.164 122.647 120.500 -0.028 0.000 2.484 49 R HA 0.161 4.502 4.340 0.000 0.000 0.293 49 R C -1.144 175.095 176.300 -0.102 0.000 1.023 49 R CA -0.017 56.047 56.100 -0.060 0.000 1.037 49 R CB 0.252 30.474 30.300 -0.130 0.000 0.951 49 R HN 0.694 nan 8.270 nan 0.000 0.418 50 C N 4.938 124.212 119.300 -0.044 0.000 2.345 50 C HA 0.384 4.844 4.460 0.000 0.000 0.323 50 C C -0.491 174.359 174.990 -0.233 0.000 1.276 50 C CA -0.909 58.024 59.018 -0.143 0.000 1.543 50 C CB 0.729 28.381 27.740 -0.146 0.000 2.211 50 C HN 0.752 nan 8.230 nan 0.000 0.493 51 H N 2.778 121.849 119.070 0.002 0.000 2.620 51 H HA 0.143 4.699 4.556 0.000 0.000 0.313 51 H C 0.599 175.859 175.328 -0.113 0.000 1.075 51 H CA -0.117 55.923 56.048 -0.012 0.000 1.397 51 H CB 1.271 31.057 29.762 0.039 0.000 1.446 51 H HN 0.560 nan 8.280 nan 0.000 0.493 52 L N 3.817 125.009 121.223 -0.050 0.000 2.313 52 L HA -0.013 4.327 4.340 0.000 0.000 0.214 52 L C 2.604 179.423 176.870 -0.085 0.000 1.119 52 L CA 1.026 55.755 54.840 -0.185 0.000 0.809 52 L CB -0.487 41.418 42.059 -0.258 0.000 0.933 52 L HN 0.524 nan 8.230 nan 0.000 0.449 53 R N -1.168 119.392 120.500 0.100 0.000 2.094 53 R HA -0.190 4.150 4.340 0.000 0.000 0.239 53 R C 2.213 178.619 176.300 0.178 0.000 1.137 53 R CA 2.062 58.324 56.100 0.270 0.000 0.943 53 R CB -0.241 30.201 30.300 0.237 0.000 0.850 53 R HN 0.309 nan 8.270 nan 0.000 0.433 54 S N 0.268 116.045 115.700 0.128 0.000 2.387 54 S HA -0.042 4.428 4.470 0.000 0.000 0.226 54 S C 1.861 176.517 174.600 0.093 0.000 1.026 54 S CA 1.102 59.410 58.200 0.181 0.000 0.972 54 S CB -0.131 63.242 63.200 0.289 0.000 0.814 54 S HN 0.278 nan 8.310 nan 0.000 0.477 55 I N 1.497 121.910 120.570 -0.262 0.000 2.127 55 I HA -0.236 3.934 4.170 0.000 0.000 0.241 55 I C 2.031 178.002 176.117 -0.243 0.000 1.075 55 I CA 1.384 62.352 61.300 -0.554 0.000 1.334 55 I CB -0.489 37.023 38.000 -0.813 0.000 1.040 55 I HN 0.254 nan 8.210 nan 0.000 0.405 56 I N -0.183 120.259 120.570 -0.214 0.000 2.163 56 I HA -0.329 3.842 4.170 0.000 0.000 0.243 56 I C 2.677 178.788 176.117 -0.010 0.000 1.085 56 I CA 1.404 62.583 61.300 -0.202 0.000 1.347 56 I CB -0.768 37.111 38.000 -0.202 0.000 1.044 56 I HN 0.318 nan 8.210 nan 0.000 0.408 57 H N 0.381 119.556 119.070 0.174 0.000 2.353 57 H HA -0.177 4.379 4.556 0.000 0.000 0.300 57 H C 2.131 177.585 175.328 0.210 0.000 1.090 57 H CA 1.576 57.768 56.048 0.239 0.000 1.327 57 H CB -0.219 29.590 29.762 0.077 0.000 1.383 57 H HN 0.451 nan 8.280 nan 0.000 0.508 58 E N 0.490 120.794 120.200 0.173 0.000 2.077 58 E HA -0.142 4.208 4.350 0.000 0.000 0.193 58 E C 2.243 178.709 176.600 -0.224 0.000 0.989 58 E CA 0.566 56.967 56.400 0.002 0.000 0.800 58 E CB 0.002 29.706 29.700 0.006 0.000 0.746 58 E HN 0.159 nan 8.360 nan 0.000 0.452 59 L N 1.140 122.290 121.223 -0.121 0.000 2.017 59 L HA -0.175 4.166 4.340 0.000 0.000 0.208 59 L C 2.268 179.228 176.870 0.150 0.000 1.073 59 L CA 1.568 56.412 54.840 0.008 0.000 0.745 59 L CB -0.549 41.494 42.059 -0.027 0.000 0.894 59 L HN 0.203 nan 8.230 nan 0.000 0.432 60 L N -1.984 119.340 121.223 0.169 0.000 2.079 60 L HA -0.249 4.091 4.340 0.000 0.000 0.210 60 L C 2.410 179.381 176.870 0.168 0.000 1.081 60 L CA 1.718 56.688 54.840 0.218 0.000 0.752 60 L CB -0.885 41.331 42.059 0.262 0.000 0.896 60 L HN 0.552 nan 8.230 nan 0.000 0.433 61 W N 0.710 121.967 121.300 -0.070 0.000 2.379 61 W HA -0.208 4.453 4.660 0.001 0.000 0.307 61 W C 2.264 178.769 176.519 -0.024 0.000 1.200 61 W CA 1.080 58.337 57.345 -0.146 0.000 1.297 61 W CB -0.362 29.073 29.460 -0.043 0.000 1.140 61 W HN -0.039 nan 8.180 nan 0.000 0.507 62 F N 0.848 120.731 119.950 -0.112 0.000 2.091 62 F HA -0.231 4.296 4.527 0.000 0.000 0.299 62 F C 2.305 178.005 175.800 -0.167 0.000 1.103 62 F CA 1.576 59.308 58.000 -0.447 0.000 1.228 62 F CB -1.561 37.058 39.000 -0.635 0.000 0.984 62 F HN -0.104 nan 8.300 nan 0.000 0.477 63 L N -0.672 120.749 121.223 0.329 0.000 2.275 63 L HA -0.168 4.172 4.340 0.000 0.000 0.215 63 L C 2.212 179.265 176.870 0.305 0.000 1.119 63 L CA 0.742 55.867 54.840 0.476 0.000 0.790 63 L CB -0.521 41.861 42.059 0.540 0.000 0.919 63 L HN 0.121 nan 8.230 nan 0.000 0.443 64 Q N -0.143 119.720 119.800 0.105 0.000 2.432 64 Q HA 0.053 4.393 4.340 0.000 0.000 0.205 64 Q C 1.646 177.583 176.000 -0.104 0.000 0.945 64 Q CA 0.883 56.673 55.803 -0.022 0.000 0.924 64 Q CB 0.300 28.993 28.738 -0.074 0.000 1.016 64 Q HN 0.554 nan 8.270 nan 0.000 0.503 65 G N 1.770 110.495 108.800 -0.124 0.000 2.143 65 G HA2 -0.241 3.719 3.960 0.000 0.000 0.249 65 G HA3 -0.241 3.719 3.960 0.000 0.000 0.249 65 G C -0.210 174.525 174.900 -0.275 0.000 0.981 65 G CA 0.321 45.321 45.100 -0.166 0.000 0.665 65 G HN 0.356 nan 8.290 nan 0.000 0.528 66 D N 0.538 120.705 120.400 -0.389 0.000 2.351 66 D HA 0.523 5.163 4.640 0.000 0.000 0.251 66 D C 1.633 177.520 176.300 -0.687 0.000 1.137 66 D CA 0.736 54.497 54.000 -0.399 0.000 0.879 66 D CB 0.940 41.578 40.800 -0.269 0.000 1.181 66 D HN 0.347 nan 8.370 nan 0.000 0.448 67 T N 0.163 114.516 114.554 -0.335 0.000 3.091 67 T HA 0.144 4.494 4.350 0.000 0.000 0.277 67 T C 0.534 175.268 174.700 0.057 0.000 0.996 67 T CA -0.668 61.259 62.100 -0.289 0.000 0.897 67 T CB -0.130 68.585 68.868 -0.255 0.000 1.109 67 T HN 0.286 nan 8.240 nan 0.000 0.534 68 N N 2.159 120.952 118.700 0.155 0.000 2.456 68 N HA 0.245 4.985 4.740 0.000 0.000 0.288 68 N C 0.950 176.635 175.510 0.291 0.000 1.059 68 N CA -0.480 52.673 53.050 0.173 0.000 0.946 68 N CB 1.518 40.068 38.487 0.104 0.000 1.150 68 N HN 0.500 nan 8.380 nan 0.000 0.479 69 I N 1.149 121.773 120.570 0.090 0.000 3.620 69 I HA 0.133 4.303 4.170 0.000 0.000 0.305 69 I C 1.486 177.479 176.117 -0.207 0.000 1.243 69 I CA -0.046 61.159 61.300 -0.159 0.000 1.196 69 I CB -0.152 37.626 38.000 -0.370 0.000 1.004 69 I HN 0.365 nan 8.210 nan 0.000 0.487 70 A N 1.675 124.496 122.820 0.001 0.000 1.877 70 A HA -0.264 4.056 4.320 0.000 0.000 0.216 70 A C 2.246 179.855 177.584 0.041 0.000 1.186 70 A CA 1.850 53.912 52.037 0.042 0.000 0.620 70 A CB -1.051 18.002 19.000 0.089 0.000 0.822 70 A HN 0.705 nan 8.150 nan 0.000 0.443 71 Y N 0.659 120.954 120.300 -0.007 0.000 2.165 71 Y HA -0.187 4.363 4.550 0.000 0.000 0.286 71 Y C 1.907 177.707 175.900 -0.166 0.000 1.155 71 Y CA 1.888 59.974 58.100 -0.023 0.000 1.164 71 Y CB -0.310 38.220 38.460 0.117 0.000 0.978 71 Y HN 0.224 nan 8.280 nan 0.000 0.513 72 L N -0.944 120.040 121.223 -0.399 0.000 2.046 72 L HA -0.260 4.080 4.340 0.000 0.000 0.208 72 L C 2.483 179.155 176.870 -0.330 0.000 1.077 72 L CA 1.440 55.961 54.840 -0.531 0.000 0.747 72 L CB -0.867 40.830 42.059 -0.604 0.000 0.896 72 L HN 0.261 nan 8.230 nan 0.000 0.432 73 H N 0.496 119.402 119.070 -0.273 0.000 2.352 73 H HA -0.159 4.397 4.556 0.000 0.000 0.299 73 H C 2.203 177.390 175.328 -0.235 0.000 1.097 73 H CA 1.367 57.293 56.048 -0.202 0.000 1.311 73 H CB -0.200 29.494 29.762 -0.113 0.000 1.377 73 H HN 0.400 nan 8.280 nan 0.000 0.504 74 E N 0.100 120.221 120.200 -0.131 0.000 2.160 74 E HA -0.123 4.227 4.350 0.000 0.000 0.195 74 E C 0.825 177.233 176.600 -0.320 0.000 0.991 74 E CA 0.921 57.201 56.400 -0.199 0.000 0.810 74 E CB 0.050 29.637 29.700 -0.189 0.000 0.742 74 E HN 0.470 nan 8.360 nan 0.000 0.466 75 N N 0.878 119.269 118.700 -0.516 0.000 2.273 75 N HA 0.048 4.788 4.740 0.000 0.000 0.231 75 N C -0.595 174.650 175.510 -0.443 0.000 1.134 75 N CA -0.008 52.663 53.050 -0.632 0.000 0.856 75 N CB 0.613 38.306 38.487 -1.324 0.000 1.068 75 N HN 0.084 nan 8.380 nan 0.000 0.510 76 N N 0.251 118.789 118.700 -0.270 0.000 2.735 76 N HA -0.137 4.603 4.740 0.000 0.000 0.248 76 N C -0.805 174.631 175.510 -0.124 0.000 1.083 76 N CA 0.443 53.394 53.050 -0.166 0.000 0.703 76 N CB -1.493 36.902 38.487 -0.153 0.000 1.005 76 N HN 0.045 nan 8.380 nan 0.000 0.550 77 V N 1.080 120.914 119.914 -0.133 0.000 2.370 77 V HA 0.336 4.456 4.120 0.000 0.000 0.279 77 V C 1.470 177.570 176.094 0.010 0.000 1.029 77 V CA 0.212 62.471 62.300 -0.069 0.000 0.870 77 V CB 1.589 33.343 31.823 -0.114 0.000 0.984 77 V HN 0.442 nan 8.190 nan 0.000 0.451 78 T N 0.769 115.352 114.554 0.048 0.000 3.085 78 T HA 0.135 4.485 4.350 0.000 0.000 0.264 78 T C 1.475 176.227 174.700 0.088 0.000 1.019 78 T CA 0.320 62.477 62.100 0.096 0.000 0.910 78 T CB -0.240 68.667 68.868 0.066 0.000 1.059 78 T HN 0.594 nan 8.240 nan 0.000 0.542 79 I N -2.898 117.707 120.570 0.059 0.000 2.423 79 I HA 0.062 4.232 4.170 0.000 0.000 0.254 79 I C 1.607 177.770 176.117 0.077 0.000 1.151 79 I CA 1.043 62.343 61.300 0.001 0.000 1.421 79 I CB -0.517 37.389 38.000 -0.156 0.000 1.079 79 I HN 0.193 nan 8.210 nan 0.000 0.431 80 W N 1.535 122.916 121.300 0.136 0.000 3.220 80 W HA 0.142 4.802 4.660 0.000 0.000 0.328 80 W C 1.690 178.383 176.519 0.290 0.000 1.205 80 W CA -0.278 57.245 57.345 0.297 0.000 1.773 80 W CB 0.073 29.574 29.460 0.068 0.000 1.086 80 W HN 0.066 nan 8.180 nan 0.000 0.622 81 D N 0.993 121.573 120.400 0.300 0.000 2.116 81 D HA -0.251 4.389 4.640 0.000 0.000 0.193 81 D C 1.880 178.229 176.300 0.082 0.000 0.998 81 D CA 1.916 56.023 54.000 0.178 0.000 0.836 81 D CB -0.506 40.378 40.800 0.140 0.000 0.951 81 D HN 0.453 nan 8.370 nan 0.000 0.449 82 E N -0.577 119.544 120.200 -0.132 0.000 2.338 82 E HA -0.142 4.208 4.350 0.000 0.000 0.197 82 E C 1.477 177.860 176.600 -0.362 0.000 1.007 82 E CA 0.543 56.706 56.400 -0.395 0.000 0.849 82 E CB -0.356 28.860 29.700 -0.806 0.000 0.774 82 E HN 0.469 nan 8.360 nan 0.000 0.506 83 W N 1.182 122.577 121.300 0.159 0.000 3.107 83 W HA 0.458 5.119 4.660 0.000 0.000 0.293 83 W C 0.699 177.331 176.519 0.188 0.000 1.239 83 W CA -0.310 57.153 57.345 0.197 0.000 1.653 83 W CB 0.224 29.869 29.460 0.310 0.000 1.068 83 W HN -0.012 nan 8.180 nan 0.000 0.615 84 A N 2.292 125.321 122.820 0.348 0.000 2.407 84 A HA 0.215 4.535 4.320 0.000 0.000 0.248 84 A C 0.352 178.023 177.584 0.146 0.000 1.082 84 A CA -0.038 52.137 52.037 0.230 0.000 0.785 84 A CB 0.208 19.314 19.000 0.176 0.000 1.020 84 A HN 0.162 nan 8.150 nan 0.000 0.489 85 D N 0.189 120.657 120.400 0.115 0.000 2.478 85 D HA 0.054 4.694 4.640 0.000 0.000 0.274 85 D C 1.114 177.454 176.300 0.067 0.000 1.234 85 D CA 0.157 54.205 54.000 0.081 0.000 1.069 85 D CB 0.028 40.868 40.800 0.066 0.000 1.113 85 D HN 0.683 nan 8.370 nan 0.000 0.571 86 E N -0.309 119.922 120.200 0.051 0.000 2.204 86 E HA -0.249 4.101 4.350 0.000 0.000 0.195 86 E C 0.763 177.392 176.600 0.048 0.000 0.990 86 E CA 1.129 57.556 56.400 0.045 0.000 0.821 86 E CB -0.670 29.049 29.700 0.032 0.000 0.750 86 E HN 0.489 nan 8.360 nan 0.000 0.477 87 N N 0.113 118.842 118.700 0.047 0.000 2.398 87 N HA 0.117 4.857 4.740 0.000 0.000 0.188 87 N C 0.679 176.222 175.510 0.055 0.000 1.122 87 N CA 0.449 53.527 53.050 0.046 0.000 0.866 87 N CB 0.881 39.390 38.487 0.037 0.000 0.970 87 N HN 0.379 nan 8.380 nan 0.000 0.462 88 G N 0.495 109.333 108.800 0.064 0.000 2.132 88 G HA2 -0.211 3.749 3.960 0.000 0.000 0.234 88 G HA3 -0.211 3.749 3.960 0.000 0.000 0.234 88 G C -0.824 174.117 174.900 0.067 0.000 0.989 88 G CA -0.329 44.808 45.100 0.061 0.000 0.676 88 G HN 0.244 nan 8.290 nan 0.000 0.522 89 D N -0.436 120.005 120.400 0.069 0.000 2.225 89 D HA 0.556 5.196 4.640 0.000 0.000 0.249 89 D C 1.408 177.758 176.300 0.083 0.000 1.052 89 D CA -0.351 53.687 54.000 0.062 0.000 0.909 89 D CB 1.587 42.410 40.800 0.038 0.000 1.186 89 D HN 0.119 nan 8.370 nan 0.000 0.431 90 L N 0.832 122.091 121.223 0.059 0.000 2.731 90 L HA 0.262 4.602 4.340 0.000 0.000 0.240 90 L C 1.254 178.135 176.870 0.018 0.000 1.120 90 L CA 0.140 55.024 54.840 0.073 0.000 0.913 90 L CB 0.143 42.206 42.059 0.006 0.000 1.213 90 L HN 0.667 nan 8.230 nan 0.000 0.515 91 G N 1.195 109.984 108.800 -0.019 0.000 2.698 91 G HA2 -0.176 3.784 3.960 0.000 0.000 0.225 91 G HA3 -0.176 3.784 3.960 0.000 0.000 0.225 91 G C -2.616 172.220 174.900 -0.108 0.000 1.345 91 G CA -0.495 44.573 45.100 -0.053 0.000 0.871 91 G HN -0.043 nan 8.290 nan 0.000 0.540 92 P HA 0.368 nan 4.420 nan 0.000 0.218 92 P C 0.960 178.131 177.300 -0.215 0.000 1.793 92 P CA 0.315 63.315 63.100 -0.166 0.000 0.941 92 P CB -0.239 31.368 31.700 -0.155 0.000 1.919 93 V N -1.928 117.838 119.914 -0.247 0.000 3.751 93 V HA 0.023 4.143 4.120 0.000 0.000 0.279 93 V C 1.557 177.447 176.094 -0.340 0.000 1.010 93 V CA -0.220 61.882 62.300 -0.330 0.000 1.015 93 V CB -1.043 30.587 31.823 -0.322 0.000 1.240 93 V HN 0.085 nan 8.190 nan 0.000 0.438 94 Y N 1.618 121.729 120.300 -0.315 0.000 1.891 94 Y HA -0.347 4.203 4.550 0.000 0.000 0.206 94 Y C 2.741 178.187 175.900 -0.757 0.000 1.161 94 Y CA 3.026 60.764 58.100 -0.603 0.000 0.966 94 Y CB -1.886 35.906 38.460 -1.114 0.000 0.784 94 Y HN 0.807 nan 8.280 nan 0.000 0.549 95 G N -0.896 107.542 108.800 -0.604 0.000 2.574 95 G HA2 -0.416 3.544 3.960 0.000 0.000 0.220 95 G HA3 -0.416 3.544 3.960 0.000 0.000 0.220 95 G C 1.635 176.418 174.900 -0.194 0.000 1.173 95 G CA 1.770 46.588 45.100 -0.470 0.000 0.772 95 G HN 0.387 nan 8.290 nan 0.000 0.585 96 K N 0.112 120.393 120.400 -0.198 0.000 2.032 96 K HA -0.112 4.209 4.320 0.000 0.000 0.209 96 K C 2.625 179.253 176.600 0.046 0.000 1.048 96 K CA 1.605 57.836 56.287 -0.093 0.000 0.927 96 K CB -0.290 32.133 32.500 -0.129 0.000 0.712 96 K HN 0.260 nan 8.250 nan 0.000 0.441 97 Q N -0.815 119.035 119.800 0.084 0.000 2.119 97 Q HA -0.118 4.222 4.340 0.000 0.000 0.201 97 Q C 2.022 178.317 176.000 0.491 0.000 0.972 97 Q CA 1.246 57.217 55.803 0.280 0.000 0.847 97 Q CB -0.446 28.445 28.738 0.256 0.000 0.903 97 Q HN 0.423 nan 8.270 nan 0.000 0.433 98 W N 1.232 122.631 121.300 0.165 0.000 2.379 98 W HA -0.062 4.598 4.660 0.000 0.000 0.307 98 W C 2.087 178.701 176.519 0.157 0.000 1.200 98 W CA 0.684 58.141 57.345 0.185 0.000 1.297 98 W CB -0.298 29.286 29.460 0.206 0.000 1.140 98 W HN 0.122 nan 8.180 nan 0.000 0.507 99 R N -0.923 119.781 120.500 0.341 0.000 2.237 99 R HA 0.301 4.641 4.340 0.000 0.000 0.195 99 R C 0.558 176.941 176.300 0.139 0.000 0.956 99 R CA 0.944 57.157 56.100 0.188 0.000 1.029 99 R CB -0.443 29.894 30.300 0.062 0.000 0.972 99 R HN 0.023 nan 8.270 nan 0.000 0.493 100 A N 0.377 123.301 122.820 0.172 0.000 3.415 100 A HA 0.122 4.442 4.320 0.000 0.000 0.244 100 A C -0.962 176.840 177.584 0.362 0.000 0.988 100 A CA -0.686 51.473 52.037 0.203 0.000 0.991 100 A CB -0.184 18.801 19.000 -0.024 0.000 1.240 100 A HN 0.319 nan 8.150 nan 0.000 0.541 101 W N 3.492 124.877 121.300 0.141 0.000 2.417 101 W HA 0.207 4.867 4.660 -0.000 0.000 0.332 101 W C -2.874 173.691 176.519 0.077 0.000 1.413 101 W CA -1.185 56.221 57.345 0.101 0.000 1.299 101 W CB 0.603 30.106 29.460 0.072 0.000 1.304 101 W HN 0.309 nan 8.180 nan 0.000 0.565 102 P HA 0.084 nan 4.420 nan 0.000 0.281 102 P C -0.228 177.054 177.300 -0.031 0.000 1.252 102 P CA 0.209 63.247 63.100 -0.103 0.000 0.778 102 P CB 1.130 32.754 31.700 -0.128 0.000 0.895 103 T N 0.421 114.942 114.554 -0.056 0.000 2.943 103 T HA 0.424 4.774 4.350 0.000 0.000 0.284 103 T C -1.887 172.788 174.700 -0.040 0.000 1.015 103 T CA -2.234 59.889 62.100 0.037 0.000 1.042 103 T CB 0.710 69.612 68.868 0.056 0.000 1.055 103 T HN 0.061 nan 8.240 nan 0.000 0.500 104 P HA -0.075 nan 4.420 nan 0.000 0.219 104 P C 0.937 178.221 177.300 -0.027 0.000 1.146 104 P CA 0.969 64.058 63.100 -0.018 0.000 0.808 104 P CB -0.047 31.655 31.700 0.003 0.000 0.779 105 D N -1.743 118.641 120.400 -0.026 0.000 2.319 105 D HA 0.083 4.723 4.640 0.000 0.000 0.230 105 D C 1.349 177.626 176.300 -0.038 0.000 1.094 105 D CA 0.460 54.445 54.000 -0.024 0.000 0.856 105 D CB -0.889 39.904 40.800 -0.012 0.000 0.915 105 D HN 0.220 nan 8.370 nan 0.000 0.517 106 G N 0.130 108.885 108.800 -0.074 0.000 2.175 106 G HA2 -0.267 3.693 3.960 0.000 0.000 0.244 106 G HA3 -0.267 3.693 3.960 0.000 0.000 0.244 106 G C 0.401 175.208 174.900 -0.155 0.000 0.982 106 G CA -0.094 44.952 45.100 -0.090 0.000 0.641 106 G HN 0.373 nan 8.290 nan 0.000 0.527 107 R N 0.023 120.421 120.500 -0.170 0.000 2.541 107 R HA 0.758 5.098 4.340 0.000 0.000 0.254 107 R C -0.289 175.763 176.300 -0.413 0.000 1.130 107 R CA -0.372 55.642 56.100 -0.143 0.000 1.152 107 R CB 0.157 30.444 30.300 -0.022 0.000 1.222 107 R HN 0.495 nan 8.270 nan 0.000 0.579 108 H N -1.137 117.974 119.070 0.068 0.000 2.851 108 H HA 0.517 5.073 4.556 0.000 0.000 0.372 108 H C -0.550 174.839 175.328 0.101 0.000 1.158 108 H CA -0.518 55.589 56.048 0.099 0.000 1.159 108 H CB 1.923 31.726 29.762 0.068 0.000 1.757 108 H HN 0.271 nan 8.280 nan 0.000 0.546 109 I N 1.589 122.314 120.570 0.260 0.000 2.362 109 I HA 0.110 4.280 4.170 0.000 0.000 0.289 109 I C -0.455 175.757 176.117 0.159 0.000 0.994 109 I CA -0.625 60.762 61.300 0.144 0.000 1.158 109 I CB 1.360 39.374 38.000 0.023 0.000 1.315 109 I HN 0.569 nan 8.210 nan 0.000 0.451 110 D N 6.266 126.731 120.400 0.109 0.000 2.453 110 D HA 0.112 4.752 4.640 0.000 0.000 0.223 110 D C 0.863 177.221 176.300 0.096 0.000 1.183 110 D CA 0.089 54.158 54.000 0.114 0.000 0.933 110 D CB 0.901 41.753 40.800 0.087 0.000 1.038 110 D HN 0.496 nan 8.370 nan 0.000 0.513 111 Q N 2.600 122.458 119.800 0.097 0.000 2.167 111 Q HA -0.092 4.248 4.340 0.000 0.000 0.202 111 Q C 1.633 177.648 176.000 0.025 0.000 0.970 111 Q CA 0.672 56.480 55.803 0.008 0.000 0.855 111 Q CB 0.478 29.182 28.738 -0.057 0.000 0.911 111 Q HN 0.584 nan 8.270 nan 0.000 0.438 112 I N 0.420 121.076 120.570 0.143 0.000 2.252 112 I HA -0.187 3.983 4.170 0.000 0.000 0.245 112 I C 2.126 178.339 176.117 0.161 0.000 1.102 112 I CA 1.403 62.807 61.300 0.173 0.000 1.385 112 I CB -1.427 36.820 38.000 0.411 0.000 1.064 112 I HN 0.159 nan 8.210 nan 0.000 0.414 113 T N 0.797 115.509 114.554 0.262 0.000 2.746 113 T HA -0.154 4.196 4.350 0.000 0.000 0.267 113 T C 1.946 176.690 174.700 0.072 0.000 1.039 113 T CA 2.074 64.296 62.100 0.203 0.000 1.142 113 T CB -0.312 68.685 68.868 0.216 0.000 0.866 113 T HN 0.340 nan 8.240 nan 0.000 0.444 114 T N 1.816 116.393 114.554 0.038 0.000 2.652 114 T HA -0.103 4.247 4.350 0.000 0.000 0.267 114 T C 2.149 176.826 174.700 -0.038 0.000 1.039 114 T CA 1.158 63.252 62.100 -0.010 0.000 1.153 114 T CB -0.618 68.228 68.868 -0.038 0.000 0.863 114 T HN 0.137 nan 8.240 nan 0.000 0.428 115 V N 1.090 120.969 119.914 -0.058 0.000 2.332 115 V HA -0.136 3.984 4.120 0.000 0.000 0.248 115 V C 2.460 178.476 176.094 -0.129 0.000 1.055 115 V CA 1.464 63.703 62.300 -0.101 0.000 1.038 115 V CB -0.593 31.151 31.823 -0.131 0.000 0.651 115 V HN 0.348 nan 8.190 nan 0.000 0.450 116 L N 0.149 121.308 121.223 -0.108 0.000 2.083 116 L HA -0.144 4.196 4.340 0.000 0.000 0.209 116 L C 2.332 179.158 176.870 -0.074 0.000 1.083 116 L CA 1.601 56.372 54.840 -0.114 0.000 0.752 116 L CB -0.601 41.397 42.059 -0.101 0.000 0.899 116 L HN 0.354 nan 8.230 nan 0.000 0.433 117 N N -0.727 117.947 118.700 -0.043 0.000 2.244 117 N HA -0.162 4.578 4.740 0.000 0.000 0.183 117 N C 1.819 177.305 175.510 -0.040 0.000 1.016 117 N CA 0.943 53.975 53.050 -0.030 0.000 0.866 117 N CB -0.108 38.372 38.487 -0.011 0.000 0.980 117 N HN 0.467 nan 8.380 nan 0.000 0.430 118 Q N 0.272 120.043 119.800 -0.049 0.000 2.119 118 Q HA 0.059 4.399 4.340 0.000 0.000 0.201 118 Q C 2.083 178.049 176.000 -0.055 0.000 0.972 118 Q CA 0.708 56.483 55.803 -0.047 0.000 0.847 118 Q CB -0.019 28.693 28.738 -0.044 0.000 0.903 118 Q HN 0.320 nan 8.270 nan 0.000 0.433 119 L N 0.376 121.551 121.223 -0.080 0.000 2.093 119 L HA -0.187 4.153 4.340 0.000 0.000 0.208 119 L C 2.081 178.912 176.870 -0.066 0.000 1.085 119 L CA 1.248 56.037 54.840 -0.085 0.000 0.755 119 L CB -0.123 41.855 42.059 -0.135 0.000 0.904 119 L HN 0.112 nan 8.230 nan 0.000 0.435 120 K N -0.717 119.648 120.400 -0.059 0.000 2.186 120 K HA 0.012 4.332 4.320 0.000 0.000 0.202 120 K C 1.524 178.103 176.600 -0.035 0.000 1.052 120 K CA 0.751 57.011 56.287 -0.044 0.000 0.965 120 K CB 0.130 32.607 32.500 -0.040 0.000 0.746 120 K HN 0.326 nan 8.250 nan 0.000 0.457 121 N N 0.026 118.705 118.700 -0.034 0.000 2.348 121 N HA -0.049 4.691 4.740 0.000 0.000 0.183 121 N C -0.302 175.191 175.510 -0.028 0.000 1.094 121 N CA 0.574 53.607 53.050 -0.027 0.000 0.885 121 N CB 0.805 39.279 38.487 -0.022 0.000 1.065 121 N HN 0.010 nan 8.380 nan 0.000 0.472 122 D N 0.454 120.834 120.400 -0.033 0.000 2.849 122 D HA 0.170 4.810 4.640 0.000 0.000 0.314 122 D C -1.878 174.399 176.300 -0.039 0.000 1.210 122 D CA -1.597 52.384 54.000 -0.033 0.000 0.756 122 D CB 0.849 41.633 40.800 -0.027 0.000 1.222 122 D HN -0.048 nan 8.370 nan 0.000 0.521 123 P HA -0.101 nan 4.420 nan 0.000 0.219 123 P C 0.486 177.736 177.300 -0.082 0.000 1.146 123 P CA 0.914 63.976 63.100 -0.064 0.000 0.808 123 P CB 0.450 32.108 31.700 -0.071 0.000 0.779 124 D N -0.416 119.940 120.400 -0.074 0.000 2.363 124 D HA -0.013 4.627 4.640 0.000 0.000 0.226 124 D C 0.874 177.150 176.300 -0.039 0.000 1.020 124 D CA 0.357 54.307 54.000 -0.082 0.000 0.892 124 D CB -0.327 40.434 40.800 -0.066 0.000 0.900 124 D HN 0.134 nan 8.370 nan 0.000 0.531 125 S N 0.532 116.218 115.700 -0.024 0.000 2.571 125 S HA -0.087 4.383 4.470 0.000 0.000 0.298 125 S C 1.141 175.757 174.600 0.027 0.000 1.280 125 S CA 0.066 58.265 58.200 -0.002 0.000 1.052 125 S CB 0.598 63.794 63.200 -0.006 0.000 0.799 125 S HN 0.142 nan 8.310 nan 0.000 0.501 126 R N 2.154 122.675 120.500 0.035 0.000 2.427 126 R HA 0.140 4.481 4.340 0.000 0.000 0.262 126 R C 0.553 176.884 176.300 0.052 0.000 0.943 126 R CA 0.047 56.186 56.100 0.064 0.000 1.081 126 R CB 0.091 30.425 30.300 0.056 0.000 1.166 126 R HN 0.672 nan 8.270 nan 0.000 0.534 127 R N 0.320 120.837 120.500 0.028 0.000 2.734 127 R HA 0.308 4.648 4.340 0.000 0.000 0.395 127 R C -0.499 175.789 176.300 -0.021 0.000 1.096 127 R CA -0.298 55.805 56.100 0.005 0.000 1.071 127 R CB -0.038 30.256 30.300 -0.009 0.000 1.348 127 R HN 0.016 nan 8.270 nan 0.000 0.600 128 I N 2.365 122.943 120.570 0.014 0.000 2.224 128 I HA 0.285 4.455 4.170 0.000 0.000 0.293 128 I C -0.307 175.809 176.117 -0.001 0.000 1.155 128 I CA -0.165 61.152 61.300 0.029 0.000 1.297 128 I CB 0.108 38.173 38.000 0.107 0.000 1.487 128 I HN 0.279 nan 8.210 nan 0.000 0.564 129 I N 4.762 125.234 120.570 -0.162 0.000 2.689 129 I HA 0.467 4.637 4.170 0.000 0.000 0.299 129 I C -0.623 175.167 176.117 -0.546 0.000 1.059 129 I CA -0.943 60.097 61.300 -0.433 0.000 1.055 129 I CB 2.893 40.596 38.000 -0.496 0.000 1.243 129 I HN -0.026 nan 8.210 nan 0.000 0.425 130 V N 3.632 123.002 119.914 -0.906 0.000 2.483 130 V HA 0.413 4.533 4.120 0.000 0.000 0.297 130 V C -0.372 175.254 176.094 -0.781 0.000 1.027 130 V CA -0.458 61.285 62.300 -0.928 0.000 0.855 130 V CB 1.680 32.594 31.823 -1.516 0.000 0.995 130 V HN 0.739 nan 8.190 nan 0.000 0.424 131 S N 3.330 118.853 115.700 -0.296 0.000 2.473 131 S HA 0.726 5.196 4.470 0.000 0.000 0.307 131 S C 0.715 175.600 174.600 0.476 0.000 1.094 131 S CA 0.225 58.510 58.200 0.141 0.000 1.070 131 S CB 1.883 65.291 63.200 0.346 0.000 1.019 131 S HN 0.964 nan 8.310 nan 0.000 0.480 132 A N 4.546 127.727 122.820 0.601 0.000 2.267 132 A HA 0.231 4.551 4.320 0.000 0.000 0.213 132 A C 0.711 178.541 177.584 0.411 0.000 1.192 132 A CA -0.422 51.951 52.037 0.560 0.000 0.851 132 A CB -0.072 19.265 19.000 0.562 0.000 0.881 132 A HN 0.883 nan 8.150 nan 0.000 0.494 133 W N 2.560 124.072 121.300 0.353 0.000 1.564 133 W HA 0.142 4.802 4.660 -0.000 0.000 0.480 133 W C -0.370 176.289 176.519 0.233 0.000 0.699 133 W CA -0.360 57.129 57.345 0.240 0.000 1.985 133 W CB -0.122 29.481 29.460 0.238 0.000 1.738 133 W HN 0.221 nan 8.180 nan 0.000 0.218 134 N N 2.944 121.492 118.700 -0.253 0.000 2.555 134 N HA 0.008 4.749 4.740 0.000 0.000 0.244 134 N C 1.010 176.213 175.510 -0.512 0.000 1.114 134 N CA 0.084 52.775 53.050 -0.599 0.000 0.963 134 N CB 0.829 38.589 38.487 -1.212 0.000 1.276 134 N HN 0.079 nan 8.380 nan 0.000 0.510 135 V N 3.022 122.759 119.914 -0.296 0.000 2.278 135 V HA -0.244 3.876 4.120 0.000 0.000 0.251 135 V C 2.365 178.324 176.094 -0.225 0.000 1.062 135 V CA 2.344 64.497 62.300 -0.245 0.000 1.038 135 V CB -1.021 30.814 31.823 0.021 0.000 0.646 135 V HN 0.703 nan 8.190 nan 0.000 0.447 136 G N -0.916 107.767 108.800 -0.194 0.000 2.501 136 G HA2 -0.181 3.779 3.960 0.000 0.000 0.220 136 G HA3 -0.181 3.779 3.960 0.000 0.000 0.220 136 G C 1.279 176.043 174.900 -0.227 0.000 1.114 136 G CA 0.738 45.732 45.100 -0.177 0.000 0.757 136 G HN 0.612 nan 8.290 nan 0.000 0.559 137 E N -0.472 119.537 120.200 -0.318 0.000 2.562 137 E HA 0.208 4.558 4.350 0.000 0.000 0.214 137 E C 2.096 178.525 176.600 -0.287 0.000 0.979 137 E CA -0.323 55.902 56.400 -0.292 0.000 1.002 137 E CB 0.344 29.834 29.700 -0.350 0.000 1.048 137 E HN 0.374 nan 8.360 nan 0.000 0.488 138 L N 1.953 122.976 121.223 -0.334 0.000 2.079 138 L HA -0.227 4.113 4.340 0.000 0.000 0.210 138 L C 2.250 179.004 176.870 -0.193 0.000 1.081 138 L CA 1.644 56.285 54.840 -0.333 0.000 0.752 138 L CB -0.588 41.215 42.059 -0.426 0.000 0.896 138 L HN 0.147 nan 8.230 nan 0.000 0.433 139 D N 0.098 120.413 120.400 -0.142 0.000 2.310 139 D HA -0.189 4.451 4.640 0.000 0.000 0.212 139 D C 1.696 177.953 176.300 -0.071 0.000 0.965 139 D CA 1.093 55.043 54.000 -0.083 0.000 0.879 139 D CB -0.175 40.588 40.800 -0.061 0.000 0.921 139 D HN 0.282 nan 8.370 nan 0.000 0.510 140 K N -0.756 119.586 120.400 -0.097 0.000 2.361 140 K HA 0.176 4.496 4.320 0.000 0.000 0.196 140 K C 0.865 177.424 176.600 -0.069 0.000 1.039 140 K CA 0.068 56.309 56.287 -0.076 0.000 1.001 140 K CB 0.150 32.595 32.500 -0.092 0.000 0.795 140 K HN 0.185 nan 8.250 nan 0.000 0.495 141 M N 0.290 119.834 119.600 -0.094 0.000 2.233 141 M HA 0.116 4.597 4.480 0.000 0.000 0.350 141 M C 1.254 177.555 176.300 0.002 0.000 1.176 141 M CA -0.235 55.018 55.300 -0.078 0.000 1.150 141 M CB 1.254 33.768 32.600 -0.143 0.000 1.530 141 M HN 0.074 nan 8.290 nan 0.000 0.459 142 A N 3.988 126.846 122.820 0.062 0.000 1.972 142 A HA 0.118 4.438 4.320 0.000 0.000 0.219 142 A C 0.769 178.457 177.584 0.173 0.000 1.169 142 A CA 1.232 53.372 52.037 0.171 0.000 0.635 142 A CB 0.017 19.190 19.000 0.288 0.000 0.810 142 A HN 0.727 nan 8.150 nan 0.000 0.446 143 L N -1.694 119.578 121.223 0.083 0.000 2.445 143 L HA 0.587 4.928 4.340 0.000 0.000 0.262 143 L C -0.116 176.732 176.870 -0.036 0.000 0.974 143 L CA -0.926 53.924 54.840 0.016 0.000 0.822 143 L CB 2.090 44.072 42.059 -0.127 0.000 1.339 143 L HN 0.167 nan 8.230 nan 0.000 0.409 144 A N 3.684 126.497 122.820 -0.013 0.000 2.407 144 A HA 0.600 4.920 4.320 0.000 0.000 0.248 144 A C -2.364 175.225 177.584 0.008 0.000 1.082 144 A CA -1.049 50.953 52.037 -0.059 0.000 0.785 144 A CB -0.417 18.593 19.000 0.017 0.000 1.020 144 A HN 0.379 nan 8.150 nan 0.000 0.489 145 P HA 0.109 nan 4.420 nan 0.000 0.264 145 P C 0.223 177.709 177.300 0.310 0.000 1.193 145 P CA -0.116 62.931 63.100 -0.088 0.000 0.763 145 P CB 0.419 32.105 31.700 -0.025 0.000 0.810 146 C N 1.202 120.711 119.300 0.349 0.000 2.518 146 C HA 0.024 4.484 4.460 0.000 0.000 0.283 146 C C 1.113 176.377 174.990 0.457 0.000 1.351 146 C CA 0.311 59.561 59.018 0.388 0.000 1.745 146 C CB -1.623 26.338 27.740 0.369 0.000 2.107 146 C HN 0.687 nan 8.230 nan 0.000 0.502 147 H N -0.579 118.880 119.070 0.648 0.000 2.702 147 H HA 0.669 5.225 4.556 0.000 0.000 0.252 147 H C 0.678 176.419 175.328 0.688 0.000 1.493 147 H CA 0.136 56.504 56.048 0.534 0.000 1.273 147 H CB 0.201 30.254 29.762 0.485 0.000 1.537 147 H HN 0.161 nan 8.280 nan 0.000 0.547 148 A N 3.054 126.233 122.820 0.600 0.000 1.930 148 A HA 0.133 4.454 4.320 0.000 0.000 0.215 148 A C 0.187 178.198 177.584 0.712 0.000 1.176 148 A CA 0.686 53.106 52.037 0.637 0.000 0.632 148 A CB 0.008 19.292 19.000 0.474 0.000 0.819 148 A HN 0.605 nan 8.150 nan 0.000 0.445 149 F N -0.801 119.407 119.950 0.430 0.000 2.654 149 F HA 0.565 5.092 4.527 -0.000 0.000 0.308 149 F C -1.965 174.025 175.800 0.317 0.000 1.108 149 F CA -2.592 55.591 58.000 0.305 0.000 0.957 149 F CB 1.145 40.237 39.000 0.154 0.000 1.309 149 F HN 0.174 nan 8.300 nan 0.000 0.446 150 F N 2.029 121.878 119.950 -0.170 0.000 2.631 150 F HA 0.727 5.255 4.527 0.001 0.000 0.308 150 F C -1.512 174.032 175.800 -0.428 0.000 1.097 150 F CA -0.974 56.893 58.000 -0.222 0.000 0.952 150 F CB 1.667 40.520 39.000 -0.246 0.000 1.307 150 F HN 0.732 nan 8.300 nan 0.000 0.450 151 Q N 1.696 121.373 119.800 -0.205 0.000 2.359 151 Q HA 0.635 4.975 4.340 0.000 0.000 0.274 151 Q C -2.238 173.616 176.000 -0.244 0.000 1.074 151 Q CA -0.581 55.088 55.803 -0.223 0.000 0.810 151 Q CB 2.353 31.073 28.738 -0.031 0.000 1.342 151 Q HN 0.698 nan 8.270 nan 0.000 0.427 152 F N 1.879 121.873 119.950 0.072 0.000 2.497 152 F HA 0.616 5.143 4.527 -0.000 0.000 0.331 152 F C -0.689 175.220 175.800 0.183 0.000 1.060 152 F CA -0.564 57.517 58.000 0.134 0.000 0.989 152 F CB 1.439 40.495 39.000 0.094 0.000 1.245 152 F HN 0.547 nan 8.300 nan 0.000 0.486 153 Y N 0.368 120.807 120.300 0.231 0.000 2.519 153 Y HA 0.663 5.213 4.550 0.000 0.000 0.336 153 Y C -2.037 173.928 175.900 0.108 0.000 1.089 153 Y CA -1.043 57.130 58.100 0.122 0.000 1.025 153 Y CB 1.514 40.018 38.460 0.074 0.000 1.318 153 Y HN 0.347 nan 8.280 nan 0.000 0.452 154 V N 4.762 124.407 119.914 -0.450 0.000 2.540 154 V HA 0.948 5.068 4.120 0.000 0.000 0.302 154 V C -0.732 175.045 176.094 -0.528 0.000 1.035 154 V CA -0.213 61.897 62.300 -0.316 0.000 0.873 154 V CB 1.282 33.002 31.823 -0.172 0.000 0.992 154 V HN 0.949 nan 8.190 nan 0.000 0.428 155 A N 2.778 125.452 122.820 -0.245 0.000 2.459 155 A HA 0.697 5.017 4.320 0.000 0.000 0.296 155 A C -0.377 177.190 177.584 -0.029 0.000 1.039 155 A CA -0.497 51.459 52.037 -0.136 0.000 0.698 155 A CB 1.016 20.028 19.000 0.019 0.000 1.261 155 A HN 0.846 nan 8.150 nan 0.000 0.405 156 D N 1.622 122.005 120.400 -0.029 0.000 2.689 156 D HA -0.188 4.452 4.640 0.000 0.000 0.237 156 D C 1.135 177.432 176.300 -0.005 0.000 1.148 156 D CA 2.689 56.684 54.000 -0.007 0.000 0.656 156 D CB -1.276 39.532 40.800 0.013 0.000 1.050 156 D HN 2.170 nan 8.370 nan 0.000 0.426 157 G N -0.345 108.444 108.800 -0.019 0.000 2.203 157 G HA2 -0.369 3.591 3.960 0.000 0.000 0.263 157 G HA3 -0.369 3.591 3.960 0.000 0.000 0.263 157 G C 0.193 175.092 174.900 -0.002 0.000 1.012 157 G CA 0.908 46.000 45.100 -0.014 0.000 0.749 157 G HN 0.499 nan 8.290 nan 0.000 0.512 158 K N -0.696 119.709 120.400 0.008 0.000 2.270 158 K HA 0.620 4.940 4.320 0.000 0.000 0.255 158 K C -0.767 175.866 176.600 0.055 0.000 0.936 158 K CA -1.104 55.203 56.287 0.033 0.000 0.809 158 K CB 2.268 34.801 32.500 0.055 0.000 1.131 158 K HN 0.090 nan 8.250 nan 0.000 0.427 159 L N 1.984 123.249 121.223 0.070 0.000 2.265 159 L HA 0.339 4.679 4.340 0.000 0.000 0.289 159 L C -0.783 176.211 176.870 0.207 0.000 1.033 159 L CA 0.339 55.255 54.840 0.127 0.000 0.814 159 L CB 1.322 43.438 42.059 0.094 0.000 1.203 159 L HN 0.495 nan 8.230 nan 0.000 0.423 160 S N 3.473 119.347 115.700 0.291 0.000 2.664 160 S HA 0.753 5.223 4.470 0.000 0.000 0.304 160 S C -1.212 173.578 174.600 0.317 0.000 1.099 160 S CA -0.591 57.781 58.200 0.287 0.000 1.003 160 S CB 1.654 65.010 63.200 0.261 0.000 1.092 160 S HN 0.848 nan 8.310 nan 0.000 0.525 161 C N 1.902 121.328 119.300 0.210 0.000 2.782 161 C HA 0.688 5.148 4.460 0.000 0.000 0.328 161 C C -1.376 173.604 174.990 -0.016 0.000 1.145 161 C CA -0.346 58.682 59.018 0.016 0.000 1.358 161 C CB 0.986 28.713 27.740 -0.021 0.000 1.841 161 C HN 0.979 nan 8.230 nan 0.000 0.477 162 Q N 3.561 123.290 119.800 -0.119 0.000 2.340 162 Q HA 0.740 5.080 4.340 0.000 0.000 0.268 162 Q C -1.716 174.214 176.000 -0.116 0.000 1.031 162 Q CA -0.662 55.027 55.803 -0.189 0.000 0.804 162 Q CB 1.885 30.534 28.738 -0.148 0.000 1.286 162 Q HN 0.821 nan 8.270 nan 0.000 0.448 163 L N 4.106 125.199 121.223 -0.218 0.000 2.322 163 L HA 0.467 4.807 4.340 0.000 0.000 0.281 163 L C -1.950 174.806 176.870 -0.190 0.000 1.014 163 L CA -0.501 54.258 54.840 -0.134 0.000 0.815 163 L CB 1.447 43.385 42.059 -0.203 0.000 1.247 163 L HN 0.715 nan 8.230 nan 0.000 0.421 164 Y N 3.972 124.217 120.300 -0.093 0.000 2.385 164 Y HA 0.456 5.006 4.550 0.001 0.000 0.341 164 Y C -0.346 175.484 175.900 -0.116 0.000 0.965 164 Y CA -0.184 57.804 58.100 -0.188 0.000 1.180 164 Y CB 0.977 39.355 38.460 -0.137 0.000 1.139 164 Y HN 0.762 nan 8.280 nan 0.000 0.502 165 Q N 5.816 125.207 119.800 -0.681 0.000 2.431 165 Q HA 0.252 4.592 4.340 0.000 0.000 0.249 165 Q C 0.699 176.485 176.000 -0.356 0.000 1.025 165 Q CA -0.705 54.944 55.803 -0.257 0.000 0.835 165 Q CB 0.717 29.409 28.738 -0.076 0.000 1.207 165 Q HN 0.891 nan 8.270 nan 0.000 0.490 166 R N 1.201 121.688 120.500 -0.023 0.000 2.189 166 R HA 0.088 4.428 4.340 0.000 0.000 0.223 166 R C 0.150 176.528 176.300 0.128 0.000 1.092 166 R CA 0.825 56.975 56.100 0.083 0.000 0.989 166 R CB 0.263 30.652 30.300 0.149 0.000 0.876 166 R HN 0.280 nan 8.270 nan 0.000 0.457 167 S N -0.921 114.887 115.700 0.180 0.000 2.668 167 S HA 0.467 4.937 4.470 0.000 0.000 0.277 167 S C -1.764 172.979 174.600 0.238 0.000 1.170 167 S CA -0.828 57.532 58.200 0.267 0.000 0.994 167 S CB 1.448 64.842 63.200 0.323 0.000 1.051 167 S HN 0.348 nan 8.310 nan 0.000 0.484 168 C N 4.806 124.157 119.300 0.086 0.000 2.381 168 C HA 0.586 5.046 4.460 0.000 0.000 0.328 168 C C -0.759 173.966 174.990 -0.441 0.000 1.190 168 C CA -0.657 58.366 59.018 0.009 0.000 1.369 168 C CB 0.576 28.444 27.740 0.213 0.000 2.029 168 C HN 0.934 nan 8.230 nan 0.000 0.448 169 D N 4.534 124.888 120.400 -0.076 0.000 2.393 169 D HA 0.142 4.782 4.640 0.000 0.000 0.232 169 D C 1.067 177.424 176.300 0.094 0.000 1.192 169 D CA 0.086 54.121 54.000 0.060 0.000 0.882 169 D CB 1.385 42.447 40.800 0.436 0.000 1.038 169 D HN 0.450 nan 8.370 nan 0.000 0.499 170 V N 4.667 124.597 119.914 0.026 0.000 2.343 170 V HA -0.215 3.905 4.120 0.000 0.000 0.247 170 V C 1.987 178.192 176.094 0.185 0.000 1.051 170 V CA 1.390 63.716 62.300 0.044 0.000 1.036 170 V CB -0.725 31.059 31.823 -0.065 0.000 0.654 170 V HN 0.560 nan 8.190 nan 0.000 0.451 171 F N -0.417 119.612 119.950 0.132 0.000 2.098 171 F HA -0.084 4.443 4.527 0.000 0.000 0.294 171 F C 1.975 177.811 175.800 0.059 0.000 1.107 171 F CA 1.691 59.752 58.000 0.102 0.000 1.234 171 F CB -0.081 38.915 39.000 -0.008 0.000 1.002 171 F HN 0.040 nan 8.300 nan 0.000 0.472 172 L N -0.311 120.984 121.223 0.119 0.000 2.168 172 L HA 0.263 4.603 4.340 0.000 0.000 0.203 172 L C 2.454 179.335 176.870 0.019 0.000 1.078 172 L CA 1.816 56.668 54.840 0.021 0.000 0.780 172 L CB -1.228 40.939 42.059 0.180 0.000 0.939 172 L HN 0.231 nan 8.230 nan 0.000 0.451 173 G N -1.357 107.500 108.800 0.095 0.000 2.437 173 G HA2 -0.141 3.819 3.960 0.000 0.000 0.212 173 G HA3 -0.141 3.819 3.960 0.000 0.000 0.212 173 G C 1.518 176.474 174.900 0.094 0.000 1.174 173 G CA 0.523 45.671 45.100 0.079 0.000 0.811 173 G HN 0.257 nan 8.290 nan 0.000 0.537 174 L N 1.848 123.110 121.223 0.065 0.000 2.021 174 L HA -0.029 4.311 4.340 0.000 0.000 0.215 174 L C -0.043 176.750 176.870 -0.128 0.000 1.074 174 L CA 2.159 56.987 54.840 -0.020 0.000 0.760 174 L CB -0.898 41.127 42.059 -0.056 0.000 0.889 174 L HN 0.123 nan 8.230 nan 0.000 0.433 175 P HA -0.175 nan 4.420 nan 0.000 0.218 175 P C 1.629 178.818 177.300 -0.186 0.000 1.149 175 P CA 1.355 64.239 63.100 -0.359 0.000 0.817 175 P CB -0.178 31.250 31.700 -0.453 0.000 0.785 176 F N 0.822 120.653 119.950 -0.198 0.000 2.113 176 F HA -0.142 4.385 4.527 0.000 0.000 0.297 176 F C 1.737 177.462 175.800 -0.124 0.000 1.103 176 F CA 1.707 59.625 58.000 -0.136 0.000 1.248 176 F CB -0.802 38.155 39.000 -0.072 0.000 0.999 176 F HN -0.118 nan 8.300 nan 0.000 0.475 177 N N 0.247 119.069 118.700 0.204 0.000 2.188 177 N HA -0.129 4.612 4.740 0.000 0.000 0.184 177 N C 1.915 177.447 175.510 0.036 0.000 1.018 177 N CA 1.453 54.594 53.050 0.151 0.000 0.858 177 N CB -0.174 38.458 38.487 0.242 0.000 0.989 177 N HN 0.254 nan 8.380 nan 0.000 0.426 178 I N 1.330 121.835 120.570 -0.108 0.000 2.163 178 I HA -0.288 3.882 4.170 0.000 0.000 0.243 178 I C 2.541 178.352 176.117 -0.511 0.000 1.085 178 I CA 1.035 62.159 61.300 -0.294 0.000 1.347 178 I CB -0.423 37.312 38.000 -0.442 0.000 1.044 178 I HN 0.182 nan 8.210 nan 0.000 0.408 179 A N -0.258 122.297 122.820 -0.442 0.000 1.883 179 A HA -0.269 4.051 4.320 0.000 0.000 0.217 179 A C 2.491 179.896 177.584 -0.297 0.000 1.186 179 A CA 2.358 54.147 52.037 -0.413 0.000 0.624 179 A CB -0.955 17.862 19.000 -0.304 0.000 0.822 179 A HN 0.404 nan 8.150 nan 0.000 0.444 180 S N -1.642 113.875 115.700 -0.306 0.000 2.353 180 S HA -0.207 4.263 4.470 0.000 0.000 0.222 180 S C 1.914 176.265 174.600 -0.415 0.000 1.035 180 S CA 1.881 59.887 58.200 -0.324 0.000 1.025 180 S CB -0.532 62.510 63.200 -0.264 0.000 0.902 180 S HN 0.623 nan 8.310 nan 0.000 0.440 181 Y N 1.406 121.457 120.300 -0.416 0.000 2.314 181 Y HA 0.119 4.669 4.550 0.000 0.000 0.293 181 Y C 2.607 178.182 175.900 -0.542 0.000 1.129 181 Y CA 0.695 58.480 58.100 -0.524 0.000 1.201 181 Y CB -0.629 37.396 38.460 -0.726 0.000 0.999 181 Y HN 0.363 nan 8.280 nan 0.000 0.541 182 A N -0.239 122.264 122.820 -0.528 0.000 1.902 182 A HA -0.184 4.136 4.320 0.000 0.000 0.217 182 A C 2.134 179.788 177.584 0.118 0.000 1.181 182 A CA 1.519 53.374 52.037 -0.303 0.000 0.623 182 A CB -0.973 17.614 19.000 -0.687 0.000 0.818 182 A HN 0.392 nan 8.150 nan 0.000 0.443 183 L N -0.841 120.433 121.223 0.086 0.000 1.994 183 L HA -0.133 4.207 4.340 0.000 0.000 0.208 183 L C 2.314 179.166 176.870 -0.030 0.000 1.071 183 L CA 1.977 56.829 54.840 0.020 0.000 0.745 183 L CB -0.702 41.226 42.059 -0.218 0.000 0.892 183 L HN 0.392 nan 8.230 nan 0.000 0.431 184 L N -1.299 119.880 121.223 -0.074 0.000 2.079 184 L HA -0.172 4.168 4.340 0.000 0.000 0.210 184 L C 2.358 179.288 176.870 0.100 0.000 1.081 184 L CA 1.683 56.517 54.840 -0.010 0.000 0.752 184 L CB -0.639 41.407 42.059 -0.021 0.000 0.896 184 L HN 0.116 nan 8.230 nan 0.000 0.433 185 V N -0.672 119.341 119.914 0.165 0.000 2.343 185 V HA -0.309 3.811 4.120 0.000 0.000 0.247 185 V C 2.535 178.685 176.094 0.093 0.000 1.051 185 V CA 1.915 64.338 62.300 0.207 0.000 1.036 185 V CB -0.969 30.983 31.823 0.215 0.000 0.654 185 V HN 0.562 nan 8.190 nan 0.000 0.451 186 H N -0.573 118.542 119.070 0.075 0.000 2.353 186 H HA -0.131 4.425 4.556 0.000 0.000 0.300 186 H C 2.398 177.740 175.328 0.023 0.000 1.090 186 H CA 2.104 58.191 56.048 0.065 0.000 1.327 186 H CB -0.081 29.729 29.762 0.081 0.000 1.383 186 H HN 0.385 nan 8.280 nan 0.000 0.508 187 M N -0.210 119.427 119.600 0.061 0.000 2.086 187 M HA -0.168 4.312 4.480 0.000 0.000 0.261 187 M C 2.580 178.877 176.300 -0.006 0.000 1.067 187 M CA 1.487 56.724 55.300 -0.105 0.000 1.116 187 M CB -0.134 32.221 32.600 -0.410 0.000 1.348 187 M HN 0.171 nan 8.290 nan 0.000 0.407 188 M N -0.151 119.434 119.600 -0.026 0.000 2.132 188 M HA -0.105 4.375 4.480 0.000 0.000 0.263 188 M C 2.563 178.831 176.300 -0.052 0.000 1.065 188 M CA 1.635 56.888 55.300 -0.079 0.000 1.122 188 M CB -0.887 31.590 32.600 -0.206 0.000 1.365 188 M HN 0.387 nan 8.290 nan 0.000 0.411 189 A N 0.318 123.126 122.820 -0.020 0.000 1.883 189 A HA -0.264 4.056 4.320 0.000 0.000 0.217 189 A C 2.082 179.672 177.584 0.009 0.000 1.186 189 A CA 2.127 54.155 52.037 -0.015 0.000 0.624 189 A CB -1.001 17.981 19.000 -0.030 0.000 0.822 189 A HN 0.603 nan 8.150 nan 0.000 0.444 190 Q N -1.277 118.553 119.800 0.049 0.000 2.061 190 Q HA -0.248 4.092 4.340 0.000 0.000 0.204 190 Q C 2.083 178.119 176.000 0.061 0.000 0.984 190 Q CA 1.771 57.621 55.803 0.078 0.000 0.846 190 Q CB -0.144 28.684 28.738 0.150 0.000 0.902 190 Q HN 0.609 nan 8.270 nan 0.000 0.421 191 Q N -0.845 118.993 119.800 0.064 0.000 2.297 191 Q HA -0.060 4.280 4.340 0.000 0.000 0.204 191 Q C 1.481 177.471 176.000 -0.017 0.000 0.962 191 Q CA 0.783 56.601 55.803 0.025 0.000 0.879 191 Q CB 0.117 28.867 28.738 0.019 0.000 0.947 191 Q HN 0.439 nan 8.270 nan 0.000 0.462 192 C N 0.968 120.251 119.300 -0.028 0.000 2.780 192 C HA 0.135 4.595 4.460 0.000 0.000 0.287 192 C C 0.053 175.028 174.990 -0.026 0.000 1.288 192 C CA -0.760 58.233 59.018 -0.041 0.000 1.713 192 C CB -0.616 27.083 27.740 -0.068 0.000 1.955 192 C HN 0.434 nan 8.230 nan 0.000 0.613 193 D N 1.299 121.692 120.400 -0.012 0.000 2.689 193 D HA -0.148 4.492 4.640 0.000 0.000 0.237 193 D C -0.320 175.975 176.300 -0.009 0.000 1.148 193 D CA 0.944 54.940 54.000 -0.007 0.000 0.656 193 D CB -0.815 39.979 40.800 -0.010 0.000 1.050 193 D HN 0.489 nan 8.370 nan 0.000 0.426 194 L N -0.154 121.064 121.223 -0.008 0.000 2.323 194 L HA 0.392 4.732 4.340 0.000 0.000 0.265 194 L C 0.917 177.784 176.870 -0.004 0.000 1.012 194 L CA -1.020 53.815 54.840 -0.009 0.000 0.820 194 L CB 1.726 43.775 42.059 -0.016 0.000 1.334 194 L HN -0.233 nan 8.230 nan 0.000 0.427 195 E N 0.827 121.026 120.200 -0.001 0.000 2.314 195 E HA 0.306 4.656 4.350 0.000 0.000 0.262 195 E C -0.683 175.906 176.600 -0.019 0.000 1.093 195 E CA -0.494 55.904 56.400 -0.002 0.000 0.908 195 E CB 1.886 31.593 29.700 0.011 0.000 1.091 195 E HN 0.333 nan 8.360 nan 0.000 0.425 196 V N -1.033 118.848 119.914 -0.056 0.000 2.583 196 V HA 0.687 4.807 4.120 0.000 0.000 0.287 196 V C 0.613 176.709 176.094 0.003 0.000 1.051 196 V CA 0.011 62.256 62.300 -0.091 0.000 1.010 196 V CB 0.966 32.602 31.823 -0.313 0.000 0.988 196 V HN 0.670 nan 8.190 nan 0.000 0.478 197 G N 2.991 111.823 108.800 0.054 0.000 3.392 197 G HA2 0.394 4.354 3.960 0.000 0.000 0.188 197 G HA3 0.394 4.354 3.960 0.000 0.000 0.188 197 G C -0.633 174.342 174.900 0.124 0.000 1.485 197 G CA -0.413 44.746 45.100 0.099 0.000 0.943 197 G HN 0.713 nan 8.290 nan 0.000 0.627 198 D N -0.361 120.127 120.400 0.146 0.000 2.217 198 D HA 0.420 5.060 4.640 0.000 0.000 0.248 198 D C -1.440 175.000 176.300 0.233 0.000 1.008 198 D CA -0.204 53.891 54.000 0.157 0.000 0.914 198 D CB 2.397 43.245 40.800 0.080 0.000 1.182 198 D HN 0.045 nan 8.370 nan 0.000 0.451 199 F N 2.066 122.103 119.950 0.146 0.000 2.347 199 F HA 0.303 4.830 4.527 0.000 0.000 0.366 199 F C -0.958 174.972 175.800 0.217 0.000 1.107 199 F CA -0.784 57.317 58.000 0.169 0.000 1.058 199 F CB 0.706 39.807 39.000 0.170 0.000 1.236 199 F HN -0.059 nan 8.300 nan 0.000 0.456 200 V N 6.743 126.345 119.914 -0.521 0.000 2.383 200 V HA 0.114 4.234 4.120 0.000 0.000 0.275 200 V C -0.883 174.797 176.094 -0.689 0.000 1.036 200 V CA -0.622 61.409 62.300 -0.449 0.000 0.889 200 V CB 0.906 32.562 31.823 -0.279 0.000 0.985 200 V HN 0.810 nan 8.190 nan 0.000 0.459 201 W N 4.712 125.664 121.300 -0.580 0.000 2.376 201 W HA 0.628 5.288 4.660 0.001 0.000 0.312 201 W C -0.161 176.221 176.519 -0.229 0.000 1.060 201 W CA -0.139 56.966 57.345 -0.400 0.000 1.221 201 W CB 1.613 31.046 29.460 -0.045 0.000 1.281 201 W HN 0.519 nan 8.180 nan 0.000 0.456 202 T N 4.866 118.817 114.554 -1.005 0.000 2.824 202 T HA 0.603 4.954 4.350 0.000 0.000 0.282 202 T C -0.087 173.657 174.700 -1.593 0.000 0.993 202 T CA -0.483 61.050 62.100 -0.944 0.000 0.967 202 T CB 1.366 69.911 68.868 -0.537 0.000 0.960 202 T HN 0.573 nan 8.240 nan 0.000 0.441 203 G N 0.961 108.976 108.800 -1.307 0.000 2.420 203 G HA2 0.611 4.571 3.960 0.000 0.000 0.331 203 G HA3 0.611 4.571 3.960 0.000 0.000 0.331 203 G C 0.484 174.950 174.900 -0.723 0.000 1.168 203 G CA -0.541 43.906 45.100 -1.088 0.000 0.936 203 G HN 0.810 nan 8.290 nan 0.000 0.479 204 G N -0.090 108.348 108.800 -0.603 0.000 2.964 204 G HA2 0.189 4.149 3.960 0.000 0.000 0.191 204 G HA3 0.189 4.149 3.960 0.000 0.000 0.191 204 G C -0.110 174.833 174.900 0.071 0.000 1.978 204 G CA -0.004 44.919 45.100 -0.295 0.000 0.861 204 G HN 0.575 nan 8.290 nan 0.000 0.584 205 D N 1.319 121.916 120.400 0.328 0.000 2.338 205 D HA 0.295 4.935 4.640 0.000 0.000 0.255 205 D C -0.675 175.796 176.300 0.285 0.000 1.237 205 D CA 0.315 54.546 54.000 0.386 0.000 0.883 205 D CB 0.365 41.362 40.800 0.328 0.000 1.087 205 D HN -0.005 nan 8.370 nan 0.000 0.485 206 T N 5.772 120.459 114.554 0.222 0.000 2.833 206 T HA 0.314 4.664 4.350 0.000 0.000 0.297 206 T C -0.256 174.461 174.700 0.029 0.000 1.015 206 T CA -0.788 61.354 62.100 0.071 0.000 0.963 206 T CB 0.779 69.724 68.868 0.128 0.000 0.955 206 T HN 0.437 nan 8.240 nan 0.000 0.449 207 H N 1.823 120.902 119.070 0.015 0.000 2.949 207 H HA 0.695 5.251 4.556 0.000 0.000 0.356 207 H C -1.580 173.707 175.328 -0.069 0.000 1.212 207 H CA -1.401 54.606 56.048 -0.068 0.000 1.136 207 H CB 1.356 31.013 29.762 -0.177 0.000 1.869 207 H HN 0.336 nan 8.280 nan 0.000 0.556 208 L N 1.938 123.194 121.223 0.054 0.000 2.333 208 L HA 0.289 4.629 4.340 0.000 0.000 0.280 208 L C -0.870 176.012 176.870 0.021 0.000 1.004 208 L CA -0.924 53.965 54.840 0.082 0.000 0.820 208 L CB 1.293 43.384 42.059 0.052 0.000 1.247 208 L HN 0.475 nan 8.230 nan 0.000 0.416 209 Y N 1.425 121.778 120.300 0.089 0.000 2.397 209 Y HA -0.011 4.539 4.550 0.000 0.000 0.335 209 Y C 1.733 177.550 175.900 -0.138 0.000 1.213 209 Y CA 0.461 58.487 58.100 -0.122 0.000 1.391 209 Y CB 1.299 39.489 38.460 -0.449 0.000 1.293 209 Y HN 0.627 nan 8.280 nan 0.000 0.557 210 S N 1.234 116.977 115.700 0.071 0.000 2.374 210 S HA -0.232 4.238 4.470 0.000 0.000 0.227 210 S C 1.379 175.979 174.600 -0.001 0.000 1.037 210 S CA 1.736 59.952 58.200 0.025 0.000 1.024 210 S CB -0.389 62.828 63.200 0.029 0.000 0.861 210 S HN 0.803 nan 8.310 nan 0.000 0.456 211 N N 0.528 119.202 118.700 -0.043 0.000 2.421 211 N HA -0.022 4.718 4.740 0.000 0.000 0.201 211 N C 0.227 175.761 175.510 0.039 0.000 1.198 211 N CA 0.388 53.420 53.050 -0.030 0.000 0.838 211 N CB -0.741 37.719 38.487 -0.046 0.000 1.011 211 N HN 0.586 nan 8.380 nan 0.000 0.463 212 H N -1.078 117.949 119.070 -0.071 0.000 2.784 212 H HA 0.305 4.861 4.556 0.000 0.000 0.273 212 H C 1.123 176.275 175.328 -0.293 0.000 1.112 212 H CA -0.481 55.413 56.048 -0.257 0.000 1.162 212 H CB 0.615 30.268 29.762 -0.181 0.000 1.586 212 H HN 0.026 nan 8.280 nan 0.000 0.548 213 M N 0.608 120.171 119.600 -0.062 0.000 2.156 213 M HA -0.112 4.369 4.480 0.000 0.000 0.264 213 M C 1.185 177.417 176.300 -0.112 0.000 1.067 213 M CA 1.194 56.419 55.300 -0.125 0.000 1.131 213 M CB -0.392 32.186 32.600 -0.037 0.000 1.368 213 M HN 0.293 nan 8.290 nan 0.000 0.416 214 D N 0.458 120.849 120.400 -0.016 0.000 2.104 214 D HA -0.173 4.467 4.640 0.000 0.000 0.194 214 D C 2.082 178.362 176.300 -0.034 0.000 0.994 214 D CA 1.281 55.304 54.000 0.038 0.000 0.830 214 D CB -0.425 40.389 40.800 0.023 0.000 0.959 214 D HN 0.311 nan 8.370 nan 0.000 0.452 215 Q N 0.112 119.808 119.800 -0.172 0.000 2.096 215 Q HA -0.097 4.244 4.340 0.000 0.000 0.204 215 Q C 2.263 178.167 176.000 -0.160 0.000 0.982 215 Q CA 1.658 57.300 55.803 -0.268 0.000 0.850 215 Q CB -0.702 27.555 28.738 -0.801 0.000 0.901 215 Q HN 0.233 nan 8.270 nan 0.000 0.422 216 T N -0.071 114.342 114.554 -0.234 0.000 2.746 216 T HA -0.140 4.210 4.350 0.000 0.000 0.267 216 T C 1.373 176.013 174.700 -0.100 0.000 1.039 216 T CA 1.349 63.386 62.100 -0.105 0.000 1.142 216 T CB -0.281 68.467 68.868 -0.200 0.000 0.866 216 T HN 0.355 nan 8.240 nan 0.000 0.444 217 H N 0.493 119.566 119.070 0.005 0.000 2.387 217 H HA 0.025 4.581 4.556 0.000 0.000 0.299 217 H C 2.251 177.587 175.328 0.014 0.000 1.090 217 H CA 0.957 57.009 56.048 0.007 0.000 1.332 217 H CB -0.620 29.141 29.762 -0.001 0.000 1.386 217 H HN 0.176 nan 8.280 nan 0.000 0.516 218 L N 1.189 122.489 121.223 0.129 0.000 2.017 218 L HA -0.160 4.180 4.340 0.000 0.000 0.208 218 L C 2.530 179.442 176.870 0.070 0.000 1.073 218 L CA 1.746 56.639 54.840 0.089 0.000 0.745 218 L CB -0.843 41.262 42.059 0.076 0.000 0.894 218 L HN 0.158 nan 8.230 nan 0.000 0.432 219 Q N -0.842 119.016 119.800 0.096 0.000 2.084 219 Q HA -0.182 4.158 4.340 0.000 0.000 0.202 219 Q C 2.188 178.208 176.000 0.033 0.000 0.978 219 Q CA 1.806 57.657 55.803 0.080 0.000 0.844 219 Q CB -0.180 28.675 28.738 0.194 0.000 0.898 219 Q HN 0.599 nan 8.270 nan 0.000 0.426 220 L N 0.505 121.757 121.223 0.048 0.000 2.456 220 L HA -0.081 4.260 4.340 0.000 0.000 0.224 220 L C 2.159 179.047 176.870 0.030 0.000 1.148 220 L CA 0.892 55.752 54.840 0.035 0.000 0.825 220 L CB -0.197 41.891 42.059 0.047 0.000 0.937 220 L HN 0.258 nan 8.230 nan 0.000 0.450 221 S N -1.106 114.612 115.700 0.031 0.000 2.593 221 S HA 0.097 4.567 4.470 0.000 0.000 0.217 221 S C 0.843 175.441 174.600 -0.004 0.000 0.966 221 S CA -0.393 57.821 58.200 0.023 0.000 0.914 221 S CB 0.008 63.228 63.200 0.034 0.000 0.776 221 S HN 0.301 nan 8.310 nan 0.000 0.523 222 R N 1.349 121.810 120.500 -0.065 0.000 2.540 222 R HA 0.473 4.813 4.340 0.000 0.000 0.287 222 R C -0.516 175.727 176.300 -0.096 0.000 0.980 222 R CA -0.616 55.382 56.100 -0.171 0.000 0.966 222 R CB 0.796 30.733 30.300 -0.605 0.000 1.106 222 R HN 0.302 nan 8.270 nan 0.000 0.480 223 E N 3.493 123.708 120.200 0.025 0.000 2.266 223 E HA 0.231 4.582 4.350 0.000 0.000 0.277 223 E C -2.157 174.522 176.600 0.132 0.000 1.018 223 E CA -1.970 54.478 56.400 0.080 0.000 0.840 223 E CB 1.206 30.968 29.700 0.103 0.000 1.082 223 E HN 0.329 nan 8.360 nan 0.000 0.395 224 P HA 0.170 nan 4.420 nan 0.000 0.271 224 P C -0.388 176.980 177.300 0.113 0.000 1.218 224 P CA -0.211 62.951 63.100 0.104 0.000 0.780 224 P CB 0.791 32.543 31.700 0.087 0.000 0.901 225 R N 1.981 122.545 120.500 0.107 0.000 2.828 225 R HA 0.579 4.919 4.340 0.000 0.000 0.264 225 R C -2.075 174.267 176.300 0.070 0.000 1.022 225 R CA -2.117 54.026 56.100 0.071 0.000 1.021 225 R CB -0.871 29.449 30.300 0.033 0.000 1.163 225 R HN 0.332 nan 8.270 nan 0.000 0.494 226 P HA -0.006 nan 4.420 nan 0.000 0.264 226 P C -0.489 176.861 177.300 0.084 0.000 1.183 226 P CA 0.198 63.336 63.100 0.064 0.000 0.763 226 P CB 0.358 32.087 31.700 0.049 0.000 0.807 227 L N 5.114 126.392 121.223 0.092 0.000 2.467 227 L HA 0.197 4.537 4.340 0.000 0.000 0.270 227 L C -1.330 175.613 176.870 0.121 0.000 1.205 227 L CA -1.516 53.390 54.840 0.111 0.000 0.828 227 L CB -0.193 41.921 42.059 0.091 0.000 1.101 227 L HN 0.355 nan 8.230 nan 0.000 0.479 228 P HA 0.155 nan 4.420 nan 0.000 0.289 228 P C -1.451 175.907 177.300 0.096 0.000 1.299 228 P CA -0.593 62.584 63.100 0.128 0.000 0.766 228 P CB 0.890 32.670 31.700 0.132 0.000 1.226 229 K N 0.397 120.819 120.400 0.038 0.000 2.426 229 K HA 0.413 4.734 4.320 0.000 0.000 0.254 229 K C -1.089 175.450 176.600 -0.102 0.000 0.936 229 K CA -0.918 55.378 56.287 0.015 0.000 0.801 229 K CB 1.192 33.706 32.500 0.024 0.000 1.139 229 K HN 0.306 nan 8.250 nan 0.000 0.424 230 L N 4.971 126.081 121.223 -0.187 0.000 2.326 230 L HA 0.432 4.772 4.340 0.000 0.000 0.278 230 L C -1.250 175.491 176.870 -0.215 0.000 1.092 230 L CA -0.064 54.544 54.840 -0.387 0.000 0.810 230 L CB 0.760 42.358 42.059 -0.769 0.000 1.153 230 L HN 0.612 nan 8.230 nan 0.000 0.439 231 I N 5.890 126.350 120.570 -0.182 0.000 2.418 231 I HA 0.383 4.553 4.170 0.000 0.000 0.287 231 I C -0.527 175.530 176.117 -0.100 0.000 1.008 231 I CA 0.005 61.243 61.300 -0.104 0.000 1.104 231 I CB 1.657 39.605 38.000 -0.087 0.000 1.264 231 I HN 0.447 nan 8.210 nan 0.000 0.438 232 I N 6.981 127.512 120.570 -0.065 0.000 2.307 232 I HA 0.269 4.439 4.170 0.000 0.000 0.289 232 I C 0.978 177.030 176.117 -0.107 0.000 1.021 232 I CA -0.327 60.909 61.300 -0.107 0.000 1.224 232 I CB 0.833 38.829 38.000 -0.006 0.000 1.376 232 I HN 0.577 nan 8.210 nan 0.000 0.470 233 K N 5.064 125.365 120.400 -0.163 0.000 2.418 233 K HA 0.109 4.429 4.320 0.000 0.000 0.195 233 K C 0.694 177.229 176.600 -0.108 0.000 1.035 233 K CA 0.446 56.661 56.287 -0.120 0.000 1.003 233 K CB 0.269 32.692 32.500 -0.127 0.000 0.793 233 K HN 0.445 nan 8.250 nan 0.000 0.494 234 R N 1.367 121.788 120.500 -0.131 0.000 2.508 234 R HA 0.135 4.475 4.340 0.000 0.000 0.283 234 R C -1.709 174.507 176.300 -0.141 0.000 1.120 234 R CA -0.557 55.468 56.100 -0.124 0.000 0.958 234 R CB 1.289 31.503 30.300 -0.144 0.000 1.215 234 R HN -0.171 nan 8.270 nan 0.000 0.427 235 K N 6.483 126.815 120.400 -0.113 0.000 2.263 235 K HA 0.304 4.625 4.320 0.000 0.000 0.282 235 K C -1.956 174.522 176.600 -0.204 0.000 1.089 235 K CA -1.549 54.660 56.287 -0.130 0.000 0.907 235 K CB 0.862 33.329 32.500 -0.055 0.000 1.148 235 K HN 0.381 nan 8.250 nan 0.000 0.470 236 P HA 0.030 nan 4.420 nan 0.000 0.277 236 P C 0.187 177.355 177.300 -0.220 0.000 1.276 236 P CA -0.212 62.688 63.100 -0.334 0.000 0.788 236 P CB 0.793 32.174 31.700 -0.532 0.000 1.114 237 E N -0.635 119.478 120.200 -0.145 0.000 2.150 237 E HA -0.066 4.284 4.350 0.000 0.000 0.193 237 E C 0.451 177.013 176.600 -0.063 0.000 0.985 237 E CA 0.773 57.127 56.400 -0.078 0.000 0.814 237 E CB 0.153 29.829 29.700 -0.040 0.000 0.752 237 E HN 0.558 nan 8.360 nan 0.000 0.466 238 S N -1.759 113.891 115.700 -0.083 0.000 2.643 238 S HA 0.140 4.610 4.470 0.000 0.000 0.270 238 S C 0.370 174.923 174.600 -0.078 0.000 1.166 238 S CA -0.775 57.390 58.200 -0.058 0.000 0.815 238 S CB 0.616 63.833 63.200 0.030 0.000 1.139 238 S HN 0.030 nan 8.310 nan 0.000 0.472 239 I N 0.280 120.750 120.570 -0.167 0.000 2.756 239 I HA 0.202 4.372 4.170 0.000 0.000 0.262 239 I C 0.567 176.633 176.117 -0.086 0.000 1.225 239 I CA 0.925 62.157 61.300 -0.114 0.000 1.472 239 I CB -0.672 37.065 38.000 -0.438 0.000 1.094 239 I HN 0.622 nan 8.210 nan 0.000 0.454 240 F N -0.125 119.938 119.950 0.187 0.000 2.692 240 F HA 0.210 4.737 4.527 -0.000 0.000 0.303 240 F C 1.251 177.125 175.800 0.123 0.000 1.114 240 F CA -0.100 57.996 58.000 0.161 0.000 1.361 240 F CB -0.388 38.675 39.000 0.105 0.000 1.063 240 F HN 0.079 nan 8.300 nan 0.000 0.550 241 D N -1.436 119.074 120.400 0.184 0.000 2.535 241 D HA 0.040 4.680 4.640 0.000 0.000 0.229 241 D C -0.031 176.251 176.300 -0.030 0.000 1.238 241 D CA 0.066 54.099 54.000 0.055 0.000 0.824 241 D CB 0.222 40.998 40.800 -0.041 0.000 1.045 241 D HN 0.132 nan 8.370 nan 0.000 0.500 242 Y N 1.020 121.387 120.300 0.111 0.000 2.357 242 Y HA 0.236 4.786 4.550 0.000 0.000 0.340 242 Y C 1.296 177.279 175.900 0.139 0.000 1.260 242 Y CA 0.089 58.248 58.100 0.098 0.000 1.425 242 Y CB 0.760 39.347 38.460 0.213 0.000 1.326 242 Y HN -0.371 nan 8.280 nan 0.000 0.580 243 R N 0.966 121.613 120.500 0.245 0.000 2.837 243 R HA 0.176 4.517 4.340 0.000 0.000 0.271 243 R C 0.476 176.957 176.300 0.301 0.000 0.993 243 R CA -1.073 55.180 56.100 0.255 0.000 0.931 243 R CB 0.551 30.945 30.300 0.155 0.000 1.206 243 R HN 0.755 nan 8.270 nan 0.000 0.474 244 F N 2.811 122.878 119.950 0.195 0.000 2.120 244 F HA -0.227 4.300 4.527 0.000 0.000 0.300 244 F C 1.973 177.842 175.800 0.114 0.000 1.095 244 F CA 2.145 60.224 58.000 0.132 0.000 1.249 244 F CB 0.301 39.281 39.000 -0.034 0.000 0.995 244 F HN 0.590 nan 8.300 nan 0.000 0.480 245 E N -0.511 119.721 120.200 0.054 0.000 2.516 245 E HA -0.166 4.184 4.350 0.000 0.000 0.199 245 E C 0.910 177.384 176.600 -0.209 0.000 1.069 245 E CA 0.980 57.323 56.400 -0.096 0.000 0.876 245 E CB -0.765 28.969 29.700 0.057 0.000 0.843 245 E HN 0.473 nan 8.360 nan 0.000 0.530 246 D N 0.300 120.498 120.400 -0.337 0.000 2.317 246 D HA 0.027 4.667 4.640 0.000 0.000 0.211 246 D C -0.246 175.601 176.300 -0.755 0.000 0.966 246 D CA 0.484 54.149 54.000 -0.558 0.000 0.876 246 D CB -0.079 40.304 40.800 -0.695 0.000 0.927 246 D HN 0.174 nan 8.370 nan 0.000 0.519 247 F N 1.016 120.820 119.950 -0.245 0.000 2.443 247 F HA 0.394 4.921 4.527 0.000 0.000 0.335 247 F C 0.768 176.359 175.800 -0.349 0.000 1.104 247 F CA -0.723 57.090 58.000 -0.312 0.000 1.013 247 F CB 1.499 40.263 39.000 -0.393 0.000 1.136 247 F HN -0.408 nan 8.300 nan 0.000 0.470 248 E N 3.102 123.218 120.200 -0.140 0.000 2.272 248 E HA 0.419 4.769 4.350 0.000 0.000 0.269 248 E C -1.194 175.281 176.600 -0.209 0.000 0.877 248 E CA -0.613 55.686 56.400 -0.167 0.000 0.755 248 E CB 3.354 32.977 29.700 -0.127 0.000 1.192 248 E HN 0.363 nan 8.360 nan 0.000 0.422 249 I N 2.220 122.665 120.570 -0.210 0.000 2.377 249 I HA 0.214 4.385 4.170 0.000 0.000 0.293 249 I C 0.141 176.198 176.117 -0.100 0.000 0.987 249 I CA -0.352 60.812 61.300 -0.227 0.000 1.185 249 I CB 1.482 39.291 38.000 -0.319 0.000 1.341 249 I HN 0.572 nan 8.210 nan 0.000 0.455 250 E N 4.798 124.958 120.200 -0.067 0.000 2.238 250 E HA 0.534 4.884 4.350 0.000 0.000 0.267 250 E C 0.423 177.041 176.600 0.031 0.000 0.887 250 E CA -0.363 56.029 56.400 -0.012 0.000 0.769 250 E CB 1.677 31.362 29.700 -0.026 0.000 1.187 250 E HN 0.791 nan 8.360 nan 0.000 0.416 251 G N 2.797 111.625 108.800 0.046 0.000 2.160 251 G HA2 -0.321 3.639 3.960 0.000 0.000 0.251 251 G HA3 -0.321 3.639 3.960 0.000 0.000 0.251 251 G C -0.635 174.331 174.900 0.110 0.000 1.008 251 G CA 0.530 45.663 45.100 0.056 0.000 0.724 251 G HN 0.532 nan 8.290 nan 0.000 0.514 252 Y N 1.279 121.561 120.300 -0.030 0.000 2.436 252 Y HA 0.527 5.077 4.550 0.000 0.000 0.343 252 Y C 0.035 175.916 175.900 -0.031 0.000 1.008 252 Y CA -1.226 56.855 58.100 -0.032 0.000 1.241 252 Y CB 1.358 39.789 38.460 -0.048 0.000 1.153 252 Y HN 0.113 nan 8.280 nan 0.000 0.521 253 D N 8.646 128.819 120.400 -0.378 0.000 2.656 253 D HA 0.289 4.929 4.640 0.000 0.000 0.303 253 D C -3.043 173.014 176.300 -0.405 0.000 1.199 253 D CA -1.762 52.037 54.000 -0.336 0.000 0.797 253 D CB 0.676 41.383 40.800 -0.155 0.000 1.170 253 D HN 0.281 nan 8.370 nan 0.000 0.509 254 P HA 0.223 nan 4.420 nan 0.000 0.281 254 P C 0.045 177.236 177.300 -0.182 0.000 1.264 254 P CA -0.372 62.494 63.100 -0.390 0.000 0.824 254 P CB 1.219 32.572 31.700 -0.579 0.000 1.092 255 H N 0.156 119.142 119.070 -0.139 0.000 2.745 255 H HA 0.135 4.691 4.556 0.000 0.000 0.373 255 H C -1.759 173.525 175.328 -0.073 0.000 1.226 255 H CA -1.041 54.961 56.048 -0.077 0.000 1.435 255 H CB -0.527 29.216 29.762 -0.032 0.000 1.461 255 H HN 0.293 nan 8.280 nan 0.000 0.616 256 P HA -0.043 nan 4.420 nan 0.000 0.267 256 P C 0.262 177.596 177.300 0.056 0.000 1.200 256 P CA 0.071 63.201 63.100 0.050 0.000 0.772 256 P CB 0.269 32.005 31.700 0.059 0.000 0.855 257 G N 2.324 111.147 108.800 0.039 0.000 2.544 257 G HA2 0.350 4.310 3.960 0.000 0.000 0.242 257 G HA3 0.350 4.310 3.960 0.000 0.000 0.242 257 G C -0.455 174.496 174.900 0.084 0.000 1.247 257 G CA -0.478 44.648 45.100 0.045 0.000 0.840 257 G HN 0.431 nan 8.290 nan 0.000 0.578 258 I N 1.913 122.551 120.570 0.115 0.000 2.382 258 I HA 0.228 4.398 4.170 0.000 0.000 0.286 258 I C 0.041 176.289 176.117 0.219 0.000 1.002 258 I CA -0.897 60.513 61.300 0.184 0.000 1.135 258 I CB 1.692 39.877 38.000 0.308 0.000 1.288 258 I HN 0.181 nan 8.210 nan 0.000 0.448 259 K N 4.971 125.464 120.400 0.154 0.000 2.270 259 K HA 0.701 5.021 4.320 0.000 0.000 0.276 259 K C -0.358 176.321 176.600 0.132 0.000 1.023 259 K CA -0.280 56.090 56.287 0.139 0.000 0.955 259 K CB 1.880 34.434 32.500 0.091 0.000 0.975 259 K HN 0.719 nan 8.250 nan 0.000 0.471 260 A N 3.895 126.798 122.820 0.139 0.000 2.422 260 A HA 0.571 4.891 4.320 0.000 0.000 0.302 260 A C -2.295 175.355 177.584 0.110 0.000 1.041 260 A CA -1.227 50.849 52.037 0.066 0.000 0.708 260 A CB 0.831 19.792 19.000 -0.065 0.000 1.257 260 A HN 0.544 nan 8.150 nan 0.000 0.414 261 P HA 0.000 nan 4.420 nan 0.000 0.216 261 P CA 0.000 63.162 63.100 0.104 0.000 0.800 261 P CB 0.000 31.736 31.700 0.061 0.000 0.726