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 2za3_1_B DATA FIRST_RESID 1 DATA SEQUENCE MGFKVKLEKR RNAINTCLCI GLDPDEKDIE NFMKNEKENN YNNIKKNLKE DATA SEQUENCE KYINNVSIKK DILLKAPDNI IRXXKSEEFF YFFNHFCFYI INETNKYALT DATA SEQUENCE FKMNFAFYIP YGSVGIDVLK NVFDYLYELN IPTILDMKIN DIGNTVKNYR DATA SEQUENCE KFIFEYLKSD SCTVNIYMGT NMLKDICYDE EKNKYYSAFV LVKTTNPDSA DATA SEQUENCE IFQKNLSLDN KQAYVIMAQE ALNMSSYLNL EQNNEFIGFV VGANSYDEMN DATA SEQUENCE YIRTYFPNCY ILSPGIGAQN GDLHKTLTNG YHKSYEKILI NIGRAITKNP DATA SEQUENCE YPQKAAQMYY DQINAILK 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 0.000 176.335 176.300 0.058 0.000 1.140 1 M CA 0.000 55.317 55.300 0.029 0.000 0.988 1 M CB 0.000 32.615 32.600 0.025 0.000 1.302 2 G N -0.761 108.075 108.800 0.060 0.000 2.588 2 G HA2 0.499 4.460 3.960 0.003 0.000 0.278 2 G HA3 0.499 4.460 3.960 0.003 0.000 0.278 2 G C 0.595 175.608 174.900 0.189 0.000 1.307 2 G CA 0.230 45.393 45.100 0.105 0.000 1.016 2 G HN 0.986 nan 8.290 nan 0.000 0.503 3 F N 0.215 120.189 119.950 0.041 0.000 2.091 3 F HA -0.108 4.421 4.527 0.003 0.000 0.299 3 F C 2.596 178.435 175.800 0.066 0.000 1.103 3 F CA 1.973 60.015 58.000 0.069 0.000 1.228 3 F CB -0.378 38.663 39.000 0.069 0.000 0.984 3 F HN 0.476 nan 8.300 nan 0.000 0.477 4 K N -0.105 120.313 120.400 0.029 0.000 2.059 4 K HA -0.190 4.132 4.320 0.003 0.000 0.212 4 K C 2.005 178.537 176.600 -0.113 0.000 1.050 4 K CA 2.145 58.333 56.287 -0.165 0.000 0.927 4 K CB -0.500 31.960 32.500 -0.067 0.000 0.714 4 K HN 0.212 nan 8.250 nan 0.000 0.447 5 V N 0.942 120.841 119.914 -0.025 0.000 2.295 5 V HA -0.261 3.860 4.120 0.003 0.000 0.246 5 V C 2.285 178.369 176.094 -0.017 0.000 1.049 5 V CA 2.051 64.340 62.300 -0.018 0.000 1.024 5 V CB -0.493 31.334 31.823 0.006 0.000 0.648 5 V HN 0.379 nan 8.190 nan 0.000 0.447 6 K N -0.270 120.148 120.400 0.030 0.000 2.152 6 K HA -0.163 4.159 4.320 0.003 0.000 0.206 6 K C 2.101 178.705 176.600 0.007 0.000 1.048 6 K CA 1.403 57.723 56.287 0.055 0.000 0.933 6 K CB -0.165 32.439 32.500 0.173 0.000 0.721 6 K HN 0.399 nan 8.250 nan 0.000 0.447 7 L N 0.514 121.678 121.223 -0.097 0.000 2.023 7 L HA -0.154 4.187 4.340 0.003 0.000 0.205 7 L C 2.622 179.421 176.870 -0.118 0.000 1.073 7 L CA 1.435 56.182 54.840 -0.156 0.000 0.745 7 L CB -0.514 41.331 42.059 -0.356 0.000 0.900 7 L HN 0.369 nan 8.230 nan 0.000 0.435 8 E N 1.068 121.197 120.200 -0.117 0.000 2.086 8 E HA -0.292 4.059 4.350 0.003 0.000 0.200 8 E C 2.005 178.559 176.600 -0.077 0.000 1.012 8 E CA 2.002 58.340 56.400 -0.103 0.000 0.812 8 E CB 0.058 29.712 29.700 -0.078 0.000 0.743 8 E HN 0.496 nan 8.360 nan 0.000 0.453 9 K N -0.107 120.263 120.400 -0.050 0.000 2.217 9 K HA -0.113 4.208 4.320 0.003 0.000 0.202 9 K C 2.229 178.813 176.600 -0.027 0.000 1.051 9 K CA 0.993 57.261 56.287 -0.033 0.000 0.952 9 K CB -0.155 32.331 32.500 -0.022 0.000 0.736 9 K HN -0.052 nan 8.250 nan 0.000 0.453 10 R N 2.341 122.824 120.500 -0.028 0.000 2.115 10 R HA 0.000 4.342 4.340 0.003 0.000 0.226 10 R C 2.311 178.600 176.300 -0.017 0.000 1.100 10 R CA 1.046 57.139 56.100 -0.013 0.000 0.980 10 R CB -0.267 30.034 30.300 0.002 0.000 0.875 10 R HN 0.220 nan 8.270 nan 0.000 0.445 11 R N 0.207 120.669 120.500 -0.064 0.000 2.073 11 R HA -0.110 4.231 4.340 0.003 0.000 0.234 11 R C 1.329 177.612 176.300 -0.028 0.000 1.134 11 R CA 1.927 57.961 56.100 -0.109 0.000 0.952 11 R CB -0.336 29.801 30.300 -0.271 0.000 0.850 11 R HN 0.325 nan 8.270 nan 0.000 0.433 12 N N 0.726 119.412 118.700 -0.023 0.000 2.120 12 N HA -0.148 4.594 4.740 0.003 0.000 0.188 12 N C 1.756 177.288 175.510 0.036 0.000 1.024 12 N CA 1.407 54.467 53.050 0.016 0.000 0.852 12 N CB -0.403 38.086 38.487 0.003 0.000 1.003 12 N HN 0.315 nan 8.380 nan 0.000 0.424 13 A N 1.598 124.431 122.820 0.021 0.000 1.948 13 A HA -0.126 4.195 4.320 0.003 0.000 0.220 13 A C 2.005 179.618 177.584 0.048 0.000 1.177 13 A CA 1.619 53.670 52.037 0.023 0.000 0.636 13 A CB -0.502 18.503 19.000 0.007 0.000 0.815 13 A HN 0.521 nan 8.150 nan 0.000 0.449 14 I N -6.953 113.667 120.570 0.083 0.000 4.338 14 I HA 0.222 4.393 4.170 0.003 0.000 0.329 14 I C -0.571 175.707 176.117 0.269 0.000 1.378 14 I CA -0.333 61.060 61.300 0.155 0.000 1.170 14 I CB -0.101 37.978 38.000 0.131 0.000 1.206 14 I HN 0.085 nan 8.210 nan 0.000 0.432 15 N N 3.353 122.181 118.700 0.213 0.000 2.629 15 N HA -0.175 4.567 4.740 0.003 0.000 0.278 15 N C -0.134 175.569 175.510 0.321 0.000 1.102 15 N CA 1.654 54.876 53.050 0.286 0.000 0.759 15 N CB -0.703 37.908 38.487 0.206 0.000 0.911 15 N HN 0.728 nan 8.380 nan 0.000 0.553 16 T N -1.239 113.578 114.554 0.438 0.000 2.831 16 T HA 0.357 4.709 4.350 0.003 0.000 0.333 16 T C -0.090 174.844 174.700 0.390 0.000 1.684 16 T CA -0.173 62.158 62.100 0.385 0.000 1.049 16 T CB 0.494 69.551 68.868 0.315 0.000 1.518 16 T HN 0.453 nan 8.240 nan 0.000 0.491 17 C N 3.524 123.037 119.300 0.356 0.000 2.849 17 C HA 0.733 5.194 4.460 0.003 0.000 0.271 17 C C 0.195 175.270 174.990 0.141 0.000 1.519 17 C CA -0.777 58.387 59.018 0.243 0.000 1.783 17 C CB -1.947 26.016 27.740 0.372 0.000 2.869 17 C HN 0.759 nan 8.230 nan 0.000 0.527 18 L N 1.736 123.038 121.223 0.132 0.000 2.360 18 L HA 0.526 4.868 4.340 0.003 0.000 0.276 18 L C -0.135 176.733 176.870 -0.002 0.000 1.121 18 L CA -0.001 54.884 54.840 0.074 0.000 0.845 18 L CB 0.503 42.639 42.059 0.129 0.000 1.143 18 L HN 0.562 nan 8.230 nan 0.000 0.452 19 C N 7.426 126.700 119.300 -0.043 0.000 2.264 19 C HA 0.513 4.974 4.460 0.003 0.000 0.322 19 C C 0.231 175.134 174.990 -0.144 0.000 1.210 19 C CA -1.014 57.950 59.018 -0.089 0.000 1.539 19 C CB -1.220 26.499 27.740 -0.035 0.000 2.167 19 C HN 0.782 nan 8.230 nan 0.000 0.463 20 I N 5.560 125.956 120.570 -0.290 0.000 2.496 20 I HA 0.317 4.488 4.170 0.003 0.000 0.285 20 I C 1.251 177.352 176.117 -0.026 0.000 1.080 20 I CA 0.466 61.622 61.300 -0.240 0.000 1.404 20 I CB 0.820 38.559 38.000 -0.434 0.000 1.403 20 I HN 0.817 nan 8.210 nan 0.000 0.539 21 G N 6.470 115.279 108.800 0.015 0.000 2.356 21 G HA2 0.499 4.461 3.960 0.003 0.000 0.298 21 G HA3 0.499 4.461 3.960 0.003 0.000 0.298 21 G C -0.936 174.026 174.900 0.104 0.000 1.145 21 G CA -0.341 44.799 45.100 0.068 0.000 0.850 21 G HN 0.437 nan 8.290 nan 0.000 0.487 22 L N 2.086 123.387 121.223 0.129 0.000 2.457 22 L HA 0.471 4.812 4.340 0.003 0.000 0.252 22 L C -1.130 175.786 176.870 0.076 0.000 1.132 22 L CA -0.884 54.022 54.840 0.109 0.000 0.938 22 L CB 1.196 43.321 42.059 0.110 0.000 1.246 22 L HN 0.302 nan 8.230 nan 0.000 0.476 23 D N 4.926 125.214 120.400 -0.187 0.000 2.456 23 D HA 0.347 4.989 4.640 0.003 0.000 0.287 23 D C -2.582 173.262 176.300 -0.761 0.000 1.186 23 D CA -1.260 52.282 54.000 -0.764 0.000 0.916 23 D CB 1.093 41.033 40.800 -1.433 0.000 1.029 23 D HN 0.282 nan 8.370 nan 0.000 0.498 24 P HA 0.140 nan 4.420 nan 0.000 0.276 24 P C -0.395 176.809 177.300 -0.160 0.000 1.243 24 P CA -0.317 62.686 63.100 -0.161 0.000 0.768 24 P CB 0.866 32.586 31.700 0.034 0.000 0.856 25 D N 0.073 120.407 120.400 -0.110 0.000 2.442 25 D HA 0.152 4.794 4.640 0.003 0.000 0.254 25 D C 1.053 177.305 176.300 -0.080 0.000 1.069 25 D CA -0.799 53.237 54.000 0.061 0.000 1.017 25 D CB 0.490 41.397 40.800 0.179 0.000 1.172 25 D HN 0.274 nan 8.370 nan 0.000 0.561 26 E N -0.599 119.629 120.200 0.048 0.000 2.171 26 E HA -0.304 4.047 4.350 0.003 0.000 0.197 26 E C 1.412 177.972 176.600 -0.066 0.000 0.997 26 E CA 1.413 57.824 56.400 0.018 0.000 0.810 26 E CB 0.116 29.868 29.700 0.087 0.000 0.738 26 E HN 0.307 nan 8.360 nan 0.000 0.467 27 K N 0.802 121.165 120.400 -0.062 0.000 2.031 27 K HA -0.116 4.205 4.320 0.003 0.000 0.205 27 K C 1.547 178.064 176.600 -0.138 0.000 1.049 27 K CA 1.786 58.029 56.287 -0.073 0.000 0.939 27 K CB -0.122 32.356 32.500 -0.036 0.000 0.717 27 K HN 0.199 nan 8.250 nan 0.000 0.438 28 D N 0.296 120.556 120.400 -0.234 0.000 2.123 28 D HA -0.180 4.462 4.640 0.003 0.000 0.196 28 D C 1.987 177.959 176.300 -0.547 0.000 0.992 28 D CA 1.328 55.059 54.000 -0.449 0.000 0.833 28 D CB -0.137 40.218 40.800 -0.742 0.000 0.954 28 D HN 0.254 nan 8.370 nan 0.000 0.455 29 I N 1.685 121.971 120.570 -0.472 0.000 2.072 29 I HA -0.271 3.901 4.170 0.003 0.000 0.235 29 I C 2.724 178.798 176.117 -0.072 0.000 1.058 29 I CA 1.373 62.504 61.300 -0.283 0.000 1.320 29 I CB -0.560 37.287 38.000 -0.256 0.000 1.047 29 I HN 0.047 nan 8.210 nan 0.000 0.397 30 E N 1.270 121.427 120.200 -0.072 0.000 2.171 30 E HA -0.307 4.045 4.350 0.003 0.000 0.197 30 E C 1.880 178.428 176.600 -0.087 0.000 0.997 30 E CA 1.684 58.038 56.400 -0.077 0.000 0.810 30 E CB -0.664 28.992 29.700 -0.074 0.000 0.738 30 E HN 0.534 nan 8.360 nan 0.000 0.467 31 N N 0.476 119.137 118.700 -0.065 0.000 2.171 31 N HA -0.163 4.578 4.740 0.003 0.000 0.184 31 N C 1.708 177.225 175.510 0.012 0.000 1.021 31 N CA 0.972 54.003 53.050 -0.033 0.000 0.854 31 N CB -0.287 38.192 38.487 -0.014 0.000 0.994 31 N HN 0.243 nan 8.380 nan 0.000 0.426 32 F N 1.705 121.595 119.950 -0.099 0.000 2.171 32 F HA -0.046 4.482 4.527 0.002 0.000 0.300 32 F C 2.528 178.319 175.800 -0.015 0.000 1.090 32 F CA 1.157 59.164 58.000 0.011 0.000 1.293 32 F CB -0.377 38.696 39.000 0.122 0.000 1.013 32 F HN 0.031 nan 8.300 nan 0.000 0.486 33 M N 0.540 120.015 119.600 -0.208 0.000 2.099 33 M HA -0.101 4.381 4.480 0.003 0.000 0.262 33 M C 2.455 178.514 176.300 -0.401 0.000 1.067 33 M CA 2.194 57.131 55.300 -0.605 0.000 1.124 33 M CB -0.446 31.639 32.600 -0.858 0.000 1.353 33 M HN 0.097 nan 8.290 nan 0.000 0.410 34 K N 1.533 121.779 120.400 -0.257 0.000 1.969 34 K HA -0.250 4.071 4.320 0.003 0.000 0.223 34 K C 1.185 177.677 176.600 -0.180 0.000 1.048 34 K CA 2.578 58.755 56.287 -0.183 0.000 0.983 34 K CB -2.434 29.994 32.500 -0.120 0.000 0.738 34 K HN 0.799 nan 8.250 nan 0.000 0.446 35 N N 1.035 119.646 118.700 -0.149 0.000 2.094 35 N HA -0.198 4.544 4.740 0.003 0.000 0.191 35 N C 1.805 177.192 175.510 -0.205 0.000 1.023 35 N CA 1.715 54.681 53.050 -0.140 0.000 0.857 35 N CB -0.479 37.960 38.487 -0.080 0.000 1.013 35 N HN 0.615 nan 8.380 nan 0.000 0.426 36 E N 0.666 120.683 120.200 -0.305 0.000 2.160 36 E HA -0.114 4.238 4.350 0.003 0.000 0.195 36 E C 1.456 177.875 176.600 -0.301 0.000 0.991 36 E CA 1.264 57.467 56.400 -0.328 0.000 0.810 36 E CB -0.045 29.359 29.700 -0.495 0.000 0.742 36 E HN 0.490 nan 8.360 nan 0.000 0.466 37 K N 0.026 120.250 120.400 -0.294 0.000 2.103 37 K HA -0.098 4.224 4.320 0.003 0.000 0.204 37 K C 1.114 177.499 176.600 -0.360 0.000 1.052 37 K CA 1.300 57.347 56.287 -0.399 0.000 0.945 37 K CB -0.041 32.330 32.500 -0.214 0.000 0.722 37 K HN 0.304 nan 8.250 nan 0.000 0.443 38 E N 0.586 120.645 120.200 -0.235 0.000 2.304 38 E HA 0.056 4.408 4.350 0.003 0.000 0.212 38 E C -0.086 176.419 176.600 -0.158 0.000 1.185 38 E CA -0.011 56.285 56.400 -0.174 0.000 1.326 38 E CB 0.079 29.708 29.700 -0.120 0.000 1.283 38 E HN 0.100 nan 8.360 nan 0.000 0.440 39 N N 1.735 120.312 118.700 -0.205 0.000 2.073 39 N HA -0.028 4.713 4.740 0.003 0.000 0.227 39 N C -0.505 174.902 175.510 -0.171 0.000 1.367 39 N CA -0.080 52.880 53.050 -0.150 0.000 0.775 39 N CB 0.355 38.769 38.487 -0.121 0.000 1.234 39 N HN 0.346 nan 8.380 nan 0.000 0.512 40 N N 1.495 120.023 118.700 -0.286 0.000 2.727 40 N HA -0.250 4.492 4.740 0.003 0.000 0.251 40 N C -1.125 174.283 175.510 -0.169 0.000 1.040 40 N CA 0.375 53.249 53.050 -0.294 0.000 0.712 40 N CB -1.214 37.208 38.487 -0.108 0.000 0.912 40 N HN 0.233 nan 8.380 nan 0.000 0.545 41 Y N -3.865 116.414 120.300 -0.034 0.000 3.001 41 Y HA -0.353 4.199 4.550 0.004 0.000 0.207 41 Y C 1.614 177.487 175.900 -0.044 0.000 1.231 41 Y CA 1.497 59.572 58.100 -0.041 0.000 1.024 41 Y CB -2.640 35.817 38.460 -0.005 0.000 1.267 41 Y HN 0.589 nan 8.280 nan 0.000 0.501 42 N N 1.223 119.940 118.700 0.029 0.000 2.006 42 N HA -0.251 4.491 4.740 0.003 0.000 0.196 42 N C 1.601 177.144 175.510 0.055 0.000 1.070 42 N CA 1.934 55.004 53.050 0.033 0.000 0.859 42 N CB -0.609 37.881 38.487 0.006 0.000 1.060 42 N HN 0.565 nan 8.380 nan 0.000 0.424 43 N N 0.697 119.416 118.700 0.031 0.000 2.184 43 N HA -0.090 4.651 4.740 0.003 0.000 0.190 43 N C 1.809 177.394 175.510 0.125 0.000 1.011 43 N CA 1.338 54.441 53.050 0.089 0.000 0.867 43 N CB -0.326 38.128 38.487 -0.054 0.000 0.993 43 N HN 0.649 nan 8.380 nan 0.000 0.433 44 I N 1.602 122.209 120.570 0.062 0.000 2.233 44 I HA -0.202 3.970 4.170 0.003 0.000 0.243 44 I C 2.685 178.787 176.117 -0.025 0.000 1.093 44 I CA 1.377 62.645 61.300 -0.053 0.000 1.380 44 I CB -0.396 37.482 38.000 -0.202 0.000 1.067 44 I HN 0.176 nan 8.210 nan 0.000 0.413 45 K N 1.141 121.561 120.400 0.033 0.000 2.209 45 K HA -0.208 4.114 4.320 0.003 0.000 0.204 45 K C 2.020 178.655 176.600 0.058 0.000 1.048 45 K CA 1.744 58.058 56.287 0.045 0.000 0.940 45 K CB -0.683 31.857 32.500 0.067 0.000 0.729 45 K HN 0.351 nan 8.250 nan 0.000 0.451 46 K N -0.016 120.431 120.400 0.078 0.000 2.167 46 K HA -0.070 4.252 4.320 0.003 0.000 0.203 46 K C 1.755 178.418 176.600 0.105 0.000 1.052 46 K CA 0.946 57.289 56.287 0.093 0.000 0.956 46 K CB -0.009 32.565 32.500 0.122 0.000 0.735 46 K HN 0.342 nan 8.250 nan 0.000 0.451 47 N N 1.001 119.779 118.700 0.130 0.000 2.039 47 N HA -0.134 4.607 4.740 0.003 0.000 0.193 47 N C 1.465 177.037 175.510 0.102 0.000 1.044 47 N CA 0.892 54.035 53.050 0.156 0.000 0.847 47 N CB -0.354 38.308 38.487 0.292 0.000 1.030 47 N HN 0.088 nan 8.380 nan 0.000 0.422 48 L N 1.557 122.843 121.223 0.105 0.000 2.456 48 L HA -0.172 4.169 4.340 0.003 0.000 0.225 48 L C 2.289 179.182 176.870 0.039 0.000 1.142 48 L CA 1.575 56.462 54.840 0.079 0.000 0.796 48 L CB -1.746 40.356 42.059 0.071 0.000 0.920 48 L HN 0.371 nan 8.230 nan 0.000 0.446 49 K N -0.604 119.816 120.400 0.034 0.000 2.284 49 K HA 0.009 4.330 4.320 0.003 0.000 0.198 49 K C 0.984 177.577 176.600 -0.012 0.000 1.048 49 K CA 0.167 56.461 56.287 0.012 0.000 0.987 49 K CB -0.250 32.262 32.500 0.019 0.000 0.800 49 K HN 0.269 nan 8.250 nan 0.000 0.486 50 E N 0.807 121.007 120.200 -0.001 0.000 2.467 50 E HA -0.052 4.300 4.350 0.003 0.000 0.264 50 E C 0.731 177.276 176.600 -0.092 0.000 1.020 50 E CA 0.109 56.493 56.400 -0.026 0.000 0.945 50 E CB 1.278 31.005 29.700 0.046 0.000 0.942 50 E HN 0.461 nan 8.360 nan 0.000 0.449 51 K N 2.484 122.758 120.400 -0.210 0.000 1.969 51 K HA -0.204 4.117 4.320 0.003 0.000 0.216 51 K C 1.577 177.966 176.600 -0.353 0.000 1.048 51 K CA 1.501 57.569 56.287 -0.364 0.000 0.948 51 K CB -0.246 31.863 32.500 -0.651 0.000 0.726 51 K HN 0.397 nan 8.250 nan 0.000 0.442 52 Y N 0.972 121.201 120.300 -0.119 0.000 2.569 52 Y HA -0.093 4.458 4.550 0.002 0.000 0.293 52 Y C 1.953 177.838 175.900 -0.025 0.000 1.144 52 Y CA 0.516 58.540 58.100 -0.127 0.000 1.321 52 Y CB -0.435 37.836 38.460 -0.315 0.000 0.982 52 Y HN 0.222 nan 8.280 nan 0.000 0.558 53 I N 0.148 120.783 120.570 0.109 0.000 2.700 53 I HA -0.309 3.863 4.170 0.003 0.000 0.261 53 I C 1.470 177.579 176.117 -0.014 0.000 1.219 53 I CA 1.089 62.360 61.300 -0.050 0.000 1.463 53 I CB -0.083 37.788 38.000 -0.216 0.000 1.092 53 I HN 0.289 nan 8.210 nan 0.000 0.452 54 N N 1.327 120.035 118.700 0.013 0.000 2.396 54 N HA -0.077 4.664 4.740 0.003 0.000 0.180 54 N C 0.524 176.064 175.510 0.050 0.000 1.028 54 N CA 0.742 53.805 53.050 0.022 0.000 0.893 54 N CB -0.206 38.281 38.487 0.001 0.000 0.967 54 N HN 0.483 nan 8.380 nan 0.000 0.440 55 N N 1.058 119.809 118.700 0.084 0.000 2.327 55 N HA 0.079 4.820 4.740 0.003 0.000 0.231 55 N C -0.202 175.359 175.510 0.085 0.000 1.130 55 N CA -0.013 53.091 53.050 0.090 0.000 0.845 55 N CB 1.039 39.603 38.487 0.129 0.000 1.073 55 N HN -0.059 nan 8.380 nan 0.000 0.496 56 V N 1.167 121.132 119.914 0.085 0.000 2.881 56 V HA 0.018 4.140 4.120 0.003 0.000 0.303 56 V C 1.623 177.761 176.094 0.074 0.000 1.070 56 V CA 0.188 62.549 62.300 0.102 0.000 1.074 56 V CB 1.634 33.532 31.823 0.125 0.000 1.012 56 V HN 0.337 nan 8.190 nan 0.000 0.482 57 S N 2.215 117.954 115.700 0.064 0.000 2.497 57 S HA 0.257 4.729 4.470 0.003 0.000 0.221 57 S C 0.415 175.049 174.600 0.057 0.000 1.037 57 S CA -0.042 58.179 58.200 0.036 0.000 0.920 57 S CB 0.284 63.474 63.200 -0.016 0.000 0.800 57 S HN 0.409 nan 8.310 nan 0.000 0.505 58 I N 2.597 123.224 120.570 0.095 0.000 2.336 58 I HA 0.395 4.567 4.170 0.003 0.000 0.292 58 I C 0.174 176.384 176.117 0.155 0.000 0.991 58 I CA -0.585 60.781 61.300 0.109 0.000 1.227 58 I CB 0.662 38.746 38.000 0.141 0.000 1.366 58 I HN 0.277 nan 8.210 nan 0.000 0.466 59 K N 4.167 124.611 120.400 0.073 0.000 3.602 59 K HA -0.257 4.065 4.320 0.003 0.000 0.274 59 K C 0.637 177.349 176.600 0.187 0.000 0.864 59 K CA 0.410 56.745 56.287 0.080 0.000 0.682 59 K CB -0.776 31.676 32.500 -0.080 0.000 1.576 59 K HN 0.546 nan 8.250 nan 0.000 0.447 60 K N 0.667 121.149 120.400 0.137 0.000 2.097 60 K HA -0.169 4.153 4.320 0.003 0.000 0.205 60 K C 1.532 178.208 176.600 0.126 0.000 1.050 60 K CA 1.829 58.195 56.287 0.131 0.000 0.938 60 K CB -0.221 32.333 32.500 0.090 0.000 0.718 60 K HN 0.537 nan 8.250 nan 0.000 0.442 61 D N 1.611 122.071 120.400 0.100 0.000 2.116 61 D HA -0.230 4.412 4.640 0.003 0.000 0.193 61 D C 1.852 178.222 176.300 0.118 0.000 0.998 61 D CA 1.444 55.496 54.000 0.087 0.000 0.836 61 D CB -0.497 40.338 40.800 0.059 0.000 0.951 61 D HN 0.324 nan 8.370 nan 0.000 0.449 62 I N 0.435 121.099 120.570 0.157 0.000 2.133 62 I HA -0.208 3.964 4.170 0.003 0.000 0.238 62 I C 2.825 179.144 176.117 0.338 0.000 1.074 62 I CA 0.589 62.018 61.300 0.214 0.000 1.342 62 I CB -0.304 37.847 38.000 0.252 0.000 1.053 62 I HN -0.065 nan 8.210 nan 0.000 0.404 63 L N 0.423 121.865 121.223 0.364 0.000 2.137 63 L HA -0.248 4.093 4.340 0.003 0.000 0.213 63 L C 2.359 179.449 176.870 0.366 0.000 1.085 63 L CA 1.390 56.416 54.840 0.309 0.000 0.760 63 L CB -0.527 41.589 42.059 0.095 0.000 0.893 63 L HN 0.330 nan 8.230 nan 0.000 0.434 64 L N -1.117 120.253 121.223 0.244 0.000 2.492 64 L HA -0.009 4.332 4.340 0.003 0.000 0.223 64 L C 1.110 178.077 176.870 0.161 0.000 1.132 64 L CA 0.134 55.084 54.840 0.184 0.000 0.850 64 L CB -0.304 41.821 42.059 0.110 0.000 0.966 64 L HN 0.130 nan 8.230 nan 0.000 0.454 65 K N 1.127 121.624 120.400 0.161 0.000 2.336 65 K HA 0.279 4.601 4.320 0.003 0.000 0.262 65 K C 0.409 177.016 176.600 0.012 0.000 0.992 65 K CA -0.281 56.038 56.287 0.052 0.000 0.927 65 K CB 0.588 33.080 32.500 -0.014 0.000 0.956 65 K HN 0.035 nan 8.250 nan 0.000 0.495 66 A N 3.419 126.206 122.820 -0.056 0.000 2.445 66 A HA 0.126 4.447 4.320 0.003 0.000 0.242 66 A C -1.722 175.693 177.584 -0.283 0.000 1.075 66 A CA -1.123 50.849 52.037 -0.109 0.000 0.777 66 A CB -0.113 18.840 19.000 -0.079 0.000 1.013 66 A HN 0.483 nan 8.150 nan 0.000 0.493 67 P HA -0.234 nan 4.420 nan 0.000 0.202 67 P C 1.000 177.910 177.300 -0.650 0.000 1.121 67 P CA 1.646 64.245 63.100 -0.834 0.000 0.939 67 P CB -0.148 30.503 31.700 -1.748 0.000 0.761 68 D N 0.401 120.485 120.400 -0.526 0.000 2.472 68 D HA -0.258 4.383 4.640 0.003 0.000 0.194 68 D C 0.469 176.712 176.300 -0.094 0.000 1.023 68 D CA 2.093 56.052 54.000 -0.068 0.000 0.869 68 D CB -2.264 38.587 40.800 0.086 0.000 0.997 68 D HN 0.339 nan 8.370 nan 0.000 0.463 69 N N 0.621 119.251 118.700 -0.116 0.000 2.950 69 N HA 0.170 4.911 4.740 0.003 0.000 0.313 69 N C 0.268 175.685 175.510 -0.155 0.000 1.213 69 N CA 0.191 53.183 53.050 -0.097 0.000 1.184 69 N CB -0.367 38.077 38.487 -0.071 0.000 1.454 69 N HN 0.526 nan 8.380 nan 0.000 0.532 70 I N -0.712 119.769 120.570 -0.149 0.000 4.604 70 I HA 0.068 4.239 4.170 0.003 0.000 0.384 70 I C -0.001 176.094 176.117 -0.036 0.000 1.155 70 I CA 0.023 61.219 61.300 -0.172 0.000 1.313 70 I CB 0.438 38.176 38.000 -0.436 0.000 2.167 70 I HN 0.181 nan 8.210 nan 0.000 0.704 71 I N 1.033 121.598 120.570 -0.008 0.000 4.025 71 I HA 0.251 4.423 4.170 0.003 0.000 0.336 71 I C 1.226 177.354 176.117 0.019 0.000 1.390 71 I CA 0.453 61.774 61.300 0.035 0.000 1.099 71 I CB -0.929 37.105 38.000 0.057 0.000 1.049 71 I HN 0.118 nan 8.210 nan 0.000 0.394 76 S N -0.477 115.272 115.700 0.081 0.000 2.555 76 S HA 0.074 4.545 4.470 0.003 0.000 0.230 76 S C 1.403 176.096 174.600 0.154 0.000 0.978 76 S CA 2.045 60.306 58.200 0.102 0.000 0.934 76 S CB 0.080 63.323 63.200 0.071 0.000 0.766 76 S HN 0.697 nan 8.310 nan 0.000 0.533 77 E N 0.745 121.040 120.200 0.159 0.000 2.479 77 E HA 0.106 4.458 4.350 0.003 0.000 0.193 77 E C 1.551 178.360 176.600 0.349 0.000 1.049 77 E CA 0.014 56.550 56.400 0.228 0.000 0.870 77 E CB -0.021 29.779 29.700 0.166 0.000 0.944 77 E HN 0.702 nan 8.360 nan 0.000 0.492 78 E N -0.468 119.919 120.200 0.311 0.000 2.048 78 E HA -0.261 4.091 4.350 0.003 0.000 0.202 78 E C 1.533 178.493 176.600 0.600 0.000 1.021 78 E CA 1.426 58.077 56.400 0.419 0.000 0.825 78 E CB -0.218 29.700 29.700 0.362 0.000 0.756 78 E HN 0.352 nan 8.360 nan 0.000 0.454 79 F N 0.777 120.928 119.950 0.336 0.000 2.065 79 F HA -0.259 4.269 4.527 0.002 0.000 0.298 79 F C 2.043 178.052 175.800 0.347 0.000 1.112 79 F CA 1.879 60.049 58.000 0.284 0.000 1.212 79 F CB -0.981 38.096 39.000 0.128 0.000 0.975 79 F HN 0.166 nan 8.300 nan 0.000 0.476 80 F N -0.095 119.956 119.950 0.169 0.000 2.063 80 F HA -0.326 4.203 4.527 0.004 0.000 0.298 80 F C 2.367 178.188 175.800 0.035 0.000 1.109 80 F CA 2.313 60.327 58.000 0.023 0.000 1.212 80 F CB -1.422 37.633 39.000 0.092 0.000 0.973 80 F HN 0.170 nan 8.300 nan 0.000 0.480 81 Y N -0.177 120.107 120.300 -0.027 0.000 2.081 81 Y HA -0.310 4.241 4.550 0.002 0.000 0.280 81 Y C 2.105 177.860 175.900 -0.242 0.000 1.163 81 Y CA 2.412 60.395 58.100 -0.195 0.000 1.135 81 Y CB -0.921 37.434 38.460 -0.175 0.000 0.970 81 Y HN 0.115 nan 8.280 nan 0.000 0.498 82 F N -2.039 118.020 119.950 0.182 0.000 2.293 82 F HA -0.107 4.422 4.527 0.004 0.000 0.297 82 F C 2.140 177.993 175.800 0.088 0.000 1.089 82 F CA 0.825 58.960 58.000 0.225 0.000 1.377 82 F CB -0.919 38.274 39.000 0.322 0.000 1.051 82 F HN 0.087 nan 8.300 nan 0.000 0.511 83 F N 1.512 121.330 119.950 -0.221 0.000 2.046 83 F HA -0.255 4.274 4.527 0.004 0.000 0.297 83 F C 2.486 178.046 175.800 -0.399 0.000 1.123 83 F CA 1.574 59.329 58.000 -0.408 0.000 1.199 83 F CB -1.130 37.420 39.000 -0.751 0.000 0.972 83 F HN -0.071 nan 8.300 nan 0.000 0.474 84 N N -0.139 118.284 118.700 -0.461 0.000 2.061 84 N HA -0.225 4.516 4.740 0.003 0.000 0.193 84 N C 2.063 177.065 175.510 -0.848 0.000 1.030 84 N CA 1.566 54.093 53.050 -0.872 0.000 0.856 84 N CB -0.605 37.175 38.487 -1.179 0.000 1.023 84 N HN 0.400 nan 8.380 nan 0.000 0.424 85 H N -1.005 117.780 119.070 -0.475 0.000 2.423 85 H HA -0.103 4.455 4.556 0.003 0.000 0.297 85 H C 1.764 176.957 175.328 -0.224 0.000 1.075 85 H CA 0.754 56.661 56.048 -0.234 0.000 1.342 85 H CB -0.437 29.211 29.762 -0.190 0.000 1.395 85 H HN 0.262 nan 8.280 nan 0.000 0.530 86 F N 0.980 120.674 119.950 -0.427 0.000 2.102 86 F HA -0.234 4.294 4.527 0.002 0.000 0.298 86 F C 2.460 178.060 175.800 -0.335 0.000 1.105 86 F CA 1.116 58.602 58.000 -0.857 0.000 1.239 86 F CB -0.702 37.897 39.000 -0.669 0.000 0.991 86 F HN 0.085 nan 8.300 nan 0.000 0.474 87 C N 0.234 119.349 119.300 -0.308 0.000 2.432 87 C HA -0.179 4.282 4.460 0.003 0.000 0.277 87 C C 2.666 177.438 174.990 -0.362 0.000 1.249 87 C CA 0.726 59.523 59.018 -0.367 0.000 1.725 87 C CB -1.723 25.810 27.740 -0.345 0.000 2.028 87 C HN 0.470 nan 8.230 nan 0.000 0.477 88 F N 0.396 120.117 119.950 -0.382 0.000 2.161 88 F HA -0.116 4.411 4.527 0.001 0.000 0.300 88 F C 2.313 177.990 175.800 -0.205 0.000 1.089 88 F CA 1.311 59.046 58.000 -0.442 0.000 1.282 88 F CB -1.638 37.052 39.000 -0.517 0.000 1.010 88 F HN 0.334 nan 8.300 nan 0.000 0.485 89 Y N 0.568 120.803 120.300 -0.108 0.000 2.070 89 Y HA -0.237 4.314 4.550 0.002 0.000 0.280 89 Y C 2.323 178.125 175.900 -0.164 0.000 1.148 89 Y CA 1.449 59.483 58.100 -0.111 0.000 1.125 89 Y CB -0.981 37.356 38.460 -0.206 0.000 0.975 89 Y HN -0.011 nan 8.280 nan 0.000 0.492 90 I N 0.512 120.682 120.570 -0.666 0.000 2.208 90 I HA -0.327 3.844 4.170 0.003 0.000 0.245 90 I C 2.475 178.446 176.117 -0.244 0.000 1.097 90 I CA 1.469 62.395 61.300 -0.624 0.000 1.363 90 I CB -0.626 37.036 38.000 -0.562 0.000 1.051 90 I HN 0.337 nan 8.210 nan 0.000 0.413 91 I N 0.139 120.605 120.570 -0.172 0.000 2.179 91 I HA -0.319 3.853 4.170 0.003 0.000 0.242 91 I C 2.120 178.298 176.117 0.101 0.000 1.088 91 I CA 1.211 62.490 61.300 -0.035 0.000 1.357 91 I CB -0.551 37.383 38.000 -0.110 0.000 1.051 91 I HN 0.289 nan 8.210 nan 0.000 0.409 92 N N 0.534 119.285 118.700 0.085 0.000 2.166 92 N HA -0.213 4.528 4.740 0.003 0.000 0.186 92 N C 1.830 177.369 175.510 0.048 0.000 1.019 92 N CA 1.262 54.377 53.050 0.109 0.000 0.856 92 N CB -0.219 38.350 38.487 0.138 0.000 0.993 92 N HN 0.317 nan 8.380 nan 0.000 0.426 93 E N -0.487 119.686 120.200 -0.045 0.000 2.216 93 E HA -0.025 4.326 4.350 0.003 0.000 0.192 93 E C 1.569 178.188 176.600 0.031 0.000 0.988 93 E CA 1.084 57.448 56.400 -0.059 0.000 0.834 93 E CB 0.081 29.609 29.700 -0.287 0.000 0.772 93 E HN 0.513 nan 8.360 nan 0.000 0.479 94 T N -2.929 111.669 114.554 0.074 0.000 2.954 94 T HA -0.008 4.344 4.350 0.003 0.000 0.252 94 T C 1.411 176.217 174.700 0.178 0.000 0.983 94 T CA 0.330 62.532 62.100 0.171 0.000 0.941 94 T CB -0.652 68.292 68.868 0.127 0.000 1.141 94 T HN 0.180 nan 8.240 nan 0.000 0.500 95 N N 3.502 122.341 118.700 0.232 0.000 2.144 95 N HA -0.301 4.441 4.740 0.003 0.000 0.195 95 N C 1.610 177.145 175.510 0.041 0.000 1.006 95 N CA 2.031 55.236 53.050 0.258 0.000 0.880 95 N CB -0.635 38.022 38.487 0.283 0.000 1.018 95 N HN 0.636 nan 8.380 nan 0.000 0.443 96 K N -1.442 118.908 120.400 -0.083 0.000 2.555 96 K HA -0.122 4.200 4.320 0.003 0.000 0.193 96 K C 0.364 176.706 176.600 -0.431 0.000 1.032 96 K CA 0.675 56.807 56.287 -0.258 0.000 1.004 96 K CB -0.172 32.109 32.500 -0.364 0.000 0.804 96 K HN 0.378 nan 8.250 nan 0.000 0.496 97 Y N 0.557 120.731 120.300 -0.211 0.000 2.442 97 Y HA 0.347 4.898 4.550 0.003 0.000 0.250 97 Y C 0.902 176.740 175.900 -0.103 0.000 1.113 97 Y CA -0.213 57.688 58.100 -0.333 0.000 1.273 97 Y CB 0.710 39.008 38.460 -0.270 0.000 1.138 97 Y HN 0.102 nan 8.280 nan 0.000 0.522 98 A N 0.391 123.198 122.820 -0.023 0.000 2.309 98 A HA 0.398 4.719 4.320 0.003 0.000 0.298 98 A C 0.940 178.486 177.584 -0.064 0.000 1.165 98 A CA -0.370 51.585 52.037 -0.136 0.000 0.821 98 A CB 0.597 19.252 19.000 -0.574 0.000 1.102 98 A HN 0.333 nan 8.150 nan 0.000 0.500 99 L N 2.818 124.036 121.223 -0.008 0.000 2.131 99 L HA 0.151 4.492 4.340 0.003 0.000 0.206 99 L C 1.079 177.959 176.870 0.016 0.000 1.087 99 L CA 2.666 57.522 54.840 0.027 0.000 0.767 99 L CB -0.488 41.599 42.059 0.048 0.000 0.917 99 L HN 0.916 nan 8.230 nan 0.000 0.441 100 T N -4.471 110.064 114.554 -0.030 0.000 2.754 100 T HA 0.503 4.854 4.350 0.003 0.000 0.296 100 T C -0.941 173.688 174.700 -0.118 0.000 1.205 100 T CA -0.627 61.493 62.100 0.034 0.000 1.009 100 T CB 1.255 70.212 68.868 0.149 0.000 1.368 100 T HN -0.099 nan 8.240 nan 0.000 0.509 101 F N 0.489 120.459 119.950 0.035 0.000 2.556 101 F HA 0.707 5.236 4.527 0.004 0.000 0.314 101 F C -0.145 175.640 175.800 -0.025 0.000 1.106 101 F CA -0.817 57.171 58.000 -0.020 0.000 0.911 101 F CB 2.499 41.450 39.000 -0.082 0.000 1.190 101 F HN 0.756 nan 8.300 nan 0.000 0.448 102 K N 4.452 124.991 120.400 0.232 0.000 2.502 102 K HA 0.620 4.942 4.320 0.003 0.000 0.254 102 K C -1.508 175.192 176.600 0.166 0.000 0.947 102 K CA -0.708 55.675 56.287 0.159 0.000 0.834 102 K CB 0.956 33.523 32.500 0.110 0.000 1.112 102 K HN 0.541 nan 8.250 nan 0.000 0.427 103 M N 3.135 122.830 119.600 0.158 0.000 2.180 103 M HA 0.268 4.749 4.480 0.003 0.000 0.350 103 M C -0.251 176.243 176.300 0.324 0.000 1.125 103 M CA -0.678 54.751 55.300 0.214 0.000 1.031 103 M CB 1.256 33.898 32.600 0.071 0.000 1.623 103 M HN 0.385 nan 8.290 nan 0.000 0.451 104 N N 2.275 121.229 118.700 0.424 0.000 2.408 104 N HA 0.053 4.795 4.740 0.003 0.000 0.257 104 N C 0.599 176.488 175.510 0.632 0.000 1.064 104 N CA 0.036 53.382 53.050 0.494 0.000 0.952 104 N CB 0.383 39.207 38.487 0.562 0.000 1.093 104 N HN 0.663 nan 8.380 nan 0.000 0.490 105 F N 4.776 124.940 119.950 0.356 0.000 2.087 105 F HA -0.306 4.222 4.527 0.002 0.000 0.299 105 F C 2.093 178.108 175.800 0.357 0.000 1.100 105 F CA 2.209 60.411 58.000 0.335 0.000 1.226 105 F CB -0.249 38.872 39.000 0.202 0.000 0.983 105 F HN 0.658 nan 8.300 nan 0.000 0.479 106 A N -0.364 122.614 122.820 0.264 0.000 1.997 106 A HA -0.254 4.067 4.320 0.003 0.000 0.221 106 A C 1.984 179.444 177.584 -0.207 0.000 1.172 106 A CA 1.961 53.978 52.037 -0.034 0.000 0.645 106 A CB -1.618 17.309 19.000 -0.121 0.000 0.813 106 A HN 0.497 nan 8.150 nan 0.000 0.454 107 F N -2.831 117.145 119.950 0.045 0.000 2.780 107 F HA 0.082 4.610 4.527 0.002 0.000 0.299 107 F C 1.252 176.976 175.800 -0.126 0.000 1.146 107 F CA 0.555 58.511 58.000 -0.074 0.000 1.428 107 F CB -0.077 38.861 39.000 -0.102 0.000 1.115 107 F HN 0.295 nan 8.300 nan 0.000 0.583 108 Y N -1.946 118.415 120.300 0.101 0.000 2.481 108 Y HA 0.219 4.771 4.550 0.002 0.000 0.247 108 Y C 1.586 177.425 175.900 -0.102 0.000 1.151 108 Y CA -0.192 57.966 58.100 0.097 0.000 1.238 108 Y CB 0.329 38.783 38.460 -0.010 0.000 1.179 108 Y HN 0.027 nan 8.280 nan 0.000 0.524 109 I N 0.814 121.268 120.570 -0.193 0.000 4.139 109 I HA 0.160 4.331 4.170 0.003 0.000 0.320 109 I C -0.969 175.038 176.117 -0.184 0.000 1.290 109 I CA -0.695 60.476 61.300 -0.214 0.000 1.253 109 I CB -0.331 37.443 38.000 -0.376 0.000 1.122 109 I HN -0.179 nan 8.210 nan 0.000 0.421 110 P HA -0.163 nan 4.420 nan 0.000 0.226 110 P C 0.372 177.428 177.300 -0.406 0.000 1.146 110 P CA 1.571 64.396 63.100 -0.457 0.000 0.773 110 P CB -0.221 31.093 31.700 -0.643 0.000 0.772 111 Y N -0.743 119.638 120.300 0.135 0.000 2.467 111 Y HA 0.452 5.004 4.550 0.002 0.000 0.250 111 Y C 1.754 177.742 175.900 0.147 0.000 1.155 111 Y CA 0.148 58.350 58.100 0.170 0.000 1.249 111 Y CB -0.184 38.502 38.460 0.377 0.000 1.146 111 Y HN 0.065 nan 8.280 nan 0.000 0.524 112 G N -0.049 108.866 108.800 0.191 0.000 2.660 112 G HA2 -0.301 3.660 3.960 0.003 0.000 0.215 112 G HA3 -0.301 3.660 3.960 0.003 0.000 0.215 112 G C 0.948 175.951 174.900 0.172 0.000 1.345 112 G CA -0.250 44.935 45.100 0.142 0.000 0.877 112 G HN 0.142 nan 8.290 nan 0.000 0.549 113 S N -1.109 114.666 115.700 0.124 0.000 2.451 113 S HA -0.347 4.125 4.470 0.003 0.000 0.272 113 S C 2.566 177.265 174.600 0.165 0.000 1.136 113 S CA 3.530 61.799 58.200 0.115 0.000 1.209 113 S CB -1.009 62.238 63.200 0.079 0.000 1.130 113 S HN 2.005 nan 8.310 nan 0.000 0.440 114 V N 2.106 122.149 119.914 0.215 0.000 2.363 114 V HA -0.250 3.872 4.120 0.003 0.000 0.254 114 V C 2.192 178.462 176.094 0.293 0.000 1.074 114 V CA 2.563 65.031 62.300 0.280 0.000 1.069 114 V CB -1.261 30.795 31.823 0.389 0.000 0.659 114 V HN 0.605 nan 8.190 nan 0.000 0.455 115 G N -0.728 108.275 108.800 0.338 0.000 2.448 115 G HA2 -0.117 3.844 3.960 0.003 0.000 0.218 115 G HA3 -0.117 3.844 3.960 0.003 0.000 0.218 115 G C 1.376 176.380 174.900 0.173 0.000 1.135 115 G CA 0.820 46.089 45.100 0.280 0.000 0.784 115 G HN 0.505 nan 8.290 nan 0.000 0.543 116 I N 1.464 122.140 120.570 0.177 0.000 2.500 116 I HA -0.013 4.159 4.170 0.003 0.000 0.252 116 I C 1.965 178.193 176.117 0.186 0.000 1.142 116 I CA 0.510 61.925 61.300 0.192 0.000 1.451 116 I CB -0.739 37.381 38.000 0.200 0.000 1.093 116 I HN 0.072 nan 8.210 nan 0.000 0.430 117 D N 1.070 121.577 120.400 0.178 0.000 2.117 117 D HA -0.118 4.523 4.640 0.003 0.000 0.197 117 D C 2.440 178.831 176.300 0.151 0.000 0.987 117 D CA 1.101 55.222 54.000 0.202 0.000 0.829 117 D CB 0.044 40.982 40.800 0.229 0.000 0.961 117 D HN 0.137 nan 8.370 nan 0.000 0.460 118 V N 1.267 121.201 119.914 0.033 0.000 2.295 118 V HA -0.223 3.898 4.120 0.003 0.000 0.246 118 V C 2.552 178.532 176.094 -0.190 0.000 1.049 118 V CA 1.056 63.201 62.300 -0.259 0.000 1.024 118 V CB -0.487 30.898 31.823 -0.731 0.000 0.648 118 V HN 0.116 nan 8.190 nan 0.000 0.447 119 L N 0.599 121.762 121.223 -0.101 0.000 2.046 119 L HA -0.172 4.170 4.340 0.003 0.000 0.208 119 L C 2.450 179.331 176.870 0.017 0.000 1.077 119 L CA 2.297 57.020 54.840 -0.195 0.000 0.747 119 L CB -0.723 41.214 42.059 -0.203 0.000 0.896 119 L HN 0.320 nan 8.230 nan 0.000 0.432 120 K N -0.240 120.198 120.400 0.063 0.000 2.057 120 K HA -0.168 4.153 4.320 0.003 0.000 0.207 120 K C 1.855 178.483 176.600 0.046 0.000 1.049 120 K CA 1.757 58.078 56.287 0.056 0.000 0.931 120 K CB -0.407 32.175 32.500 0.137 0.000 0.714 120 K HN 0.367 nan 8.250 nan 0.000 0.440 121 N N 0.093 118.819 118.700 0.043 0.000 2.171 121 N HA -0.106 4.635 4.740 0.003 0.000 0.184 121 N C 1.766 177.351 175.510 0.125 0.000 1.021 121 N CA 1.324 54.427 53.050 0.088 0.000 0.854 121 N CB -0.395 38.131 38.487 0.066 0.000 0.994 121 N HN 0.016 nan 8.380 nan 0.000 0.426 122 V N 0.789 120.684 119.914 -0.031 0.000 2.324 122 V HA -0.226 3.896 4.120 0.003 0.000 0.250 122 V C 1.859 177.943 176.094 -0.016 0.000 1.060 122 V CA 1.506 63.760 62.300 -0.076 0.000 1.042 122 V CB -0.583 31.101 31.823 -0.232 0.000 0.650 122 V HN 0.168 nan 8.190 nan 0.000 0.450 123 F N -0.057 119.847 119.950 -0.077 0.000 2.325 123 F HA -0.087 4.441 4.527 0.002 0.000 0.299 123 F C 2.207 178.011 175.800 0.007 0.000 1.090 123 F CA 1.337 59.301 58.000 -0.060 0.000 1.392 123 F CB -0.195 38.720 39.000 -0.143 0.000 1.053 123 F HN 0.209 nan 8.300 nan 0.000 0.521 124 D N -1.303 119.201 120.400 0.173 0.000 2.224 124 D HA -0.182 4.459 4.640 0.003 0.000 0.205 124 D C 1.809 178.210 176.300 0.168 0.000 0.965 124 D CA 0.920 54.986 54.000 0.110 0.000 0.852 124 D CB -0.344 40.488 40.800 0.053 0.000 0.947 124 D HN 0.265 nan 8.370 nan 0.000 0.494 125 Y N 0.905 121.236 120.300 0.052 0.000 2.153 125 Y HA -0.130 4.421 4.550 0.002 0.000 0.289 125 Y C 1.985 177.852 175.900 -0.054 0.000 1.127 125 Y CA 0.916 59.024 58.100 0.014 0.000 1.131 125 Y CB -0.252 38.278 38.460 0.116 0.000 0.995 125 Y HN -0.155 nan 8.280 nan 0.000 0.505 126 L N -0.777 120.468 121.223 0.036 0.000 2.083 126 L HA -0.233 4.109 4.340 0.003 0.000 0.209 126 L C 2.212 179.029 176.870 -0.088 0.000 1.083 126 L CA 1.659 56.447 54.840 -0.086 0.000 0.752 126 L CB -1.777 40.191 42.059 -0.150 0.000 0.899 126 L HN 0.377 nan 8.230 nan 0.000 0.433 127 Y N 0.387 120.618 120.300 -0.116 0.000 2.224 127 Y HA -0.204 4.348 4.550 0.004 0.000 0.289 127 Y C 2.451 178.218 175.900 -0.222 0.000 1.146 127 Y CA 1.478 59.513 58.100 -0.109 0.000 1.182 127 Y CB 0.265 38.691 38.460 -0.056 0.000 0.983 127 Y HN 0.188 nan 8.280 nan 0.000 0.524 128 E N 0.185 120.271 120.200 -0.189 0.000 2.112 128 E HA -0.085 4.266 4.350 0.003 0.000 0.190 128 E C 2.107 178.162 176.600 -0.909 0.000 0.979 128 E CA 0.864 56.904 56.400 -0.599 0.000 0.814 128 E CB -0.291 28.927 29.700 -0.803 0.000 0.762 128 E HN 0.535 nan 8.360 nan 0.000 0.460 129 L N 0.921 121.759 121.223 -0.641 0.000 2.551 129 L HA -0.008 4.333 4.340 0.003 0.000 0.228 129 L C 0.608 177.320 176.870 -0.262 0.000 1.153 129 L CA 0.080 54.679 54.840 -0.401 0.000 0.851 129 L CB -0.406 41.494 42.059 -0.265 0.000 0.959 129 L HN 0.135 nan 8.230 nan 0.000 0.451 130 N N 1.066 119.578 118.700 -0.313 0.000 2.740 130 N HA -0.197 4.545 4.740 0.003 0.000 0.248 130 N C -0.472 174.960 175.510 -0.130 0.000 1.062 130 N CA 0.609 53.502 53.050 -0.262 0.000 0.704 130 N CB -0.906 37.451 38.487 -0.217 0.000 0.968 130 N HN 0.290 nan 8.380 nan 0.000 0.547 131 I N 0.667 121.189 120.570 -0.080 0.000 2.412 131 I HA 0.337 4.509 4.170 0.003 0.000 0.296 131 I C -2.006 174.155 176.117 0.073 0.000 0.987 131 I CA -2.072 59.246 61.300 0.030 0.000 1.180 131 I CB 1.666 39.737 38.000 0.118 0.000 1.340 131 I HN -0.137 nan 8.210 nan 0.000 0.455 132 P HA 0.053 nan 4.420 nan 0.000 0.267 132 P C -0.660 176.770 177.300 0.216 0.000 1.205 132 P CA 0.071 63.321 63.100 0.250 0.000 0.765 132 P CB 0.438 32.358 31.700 0.366 0.000 0.828 133 T N 0.949 115.595 114.554 0.153 0.000 2.912 133 T HA 0.798 5.150 4.350 0.003 0.000 0.288 133 T C -0.355 174.432 174.700 0.144 0.000 1.030 133 T CA -0.821 61.343 62.100 0.106 0.000 1.020 133 T CB 1.025 69.895 68.868 0.003 0.000 1.056 133 T HN 0.137 nan 8.240 nan 0.000 0.480 134 I N 2.132 122.811 120.570 0.181 0.000 2.534 134 I HA 0.304 4.476 4.170 0.003 0.000 0.286 134 I C -1.271 174.990 176.117 0.240 0.000 1.094 134 I CA -1.019 60.409 61.300 0.214 0.000 1.055 134 I CB 2.070 40.205 38.000 0.225 0.000 1.225 134 I HN 0.504 nan 8.210 nan 0.000 0.435 135 L N 6.065 127.424 121.223 0.226 0.000 2.261 135 L HA 0.373 4.714 4.340 0.003 0.000 0.289 135 L C -0.019 176.952 176.870 0.167 0.000 1.059 135 L CA 0.227 55.211 54.840 0.240 0.000 0.816 135 L CB 0.554 42.644 42.059 0.051 0.000 1.191 135 L HN 0.410 nan 8.230 nan 0.000 0.431 136 D N 5.180 125.706 120.400 0.210 0.000 2.470 136 D HA 0.069 4.711 4.640 0.003 0.000 0.226 136 D C 0.480 176.897 176.300 0.195 0.000 1.196 136 D CA 0.350 54.458 54.000 0.181 0.000 0.979 136 D CB 0.441 41.353 40.800 0.187 0.000 1.059 136 D HN 0.684 nan 8.370 nan 0.000 0.515 137 M N 2.681 122.344 119.600 0.105 0.000 2.306 137 M HA 0.004 4.485 4.480 0.003 0.000 0.292 137 M C 0.086 176.349 176.300 -0.062 0.000 1.018 137 M CA -0.333 54.985 55.300 0.030 0.000 1.007 137 M CB 0.309 32.838 32.600 -0.118 0.000 1.510 137 M HN 0.037 nan 8.290 nan 0.000 0.537 138 K N 1.853 122.249 120.400 -0.006 0.000 3.679 138 K HA -0.194 4.127 4.320 0.003 0.000 0.274 138 K C -0.307 176.227 176.600 -0.110 0.000 0.839 138 K CA 0.983 57.261 56.287 -0.014 0.000 0.663 138 K CB -3.040 29.475 32.500 0.026 0.000 1.638 138 K HN 0.793 nan 8.250 nan 0.000 0.443 139 I N -1.462 118.982 120.570 -0.210 0.000 2.938 139 I HA 0.279 4.451 4.170 0.003 0.000 0.285 139 I C 0.316 176.302 176.117 -0.218 0.000 1.182 139 I CA -0.184 60.867 61.300 -0.414 0.000 1.388 139 I CB 0.607 38.238 38.000 -0.614 0.000 1.390 139 I HN 0.520 nan 8.210 nan 0.000 0.600 140 N N 2.270 120.838 118.700 -0.219 0.000 3.993 140 N HA 0.357 5.099 4.740 0.003 0.000 0.204 140 N C -1.579 173.977 175.510 0.076 0.000 1.071 140 N CA -0.615 52.422 53.050 -0.021 0.000 1.076 140 N CB 1.677 40.169 38.487 0.009 0.000 1.644 140 N HN 0.964 nan 8.380 nan 0.000 0.650 141 D N -0.019 120.444 120.400 0.106 0.000 3.038 141 D HA 0.259 4.900 4.640 0.003 0.000 0.351 141 D C -0.688 175.660 176.300 0.079 0.000 1.442 141 D CA -0.375 53.692 54.000 0.112 0.000 0.802 141 D CB 0.980 41.887 40.800 0.179 0.000 1.406 141 D HN 0.558 nan 8.370 nan 0.000 0.488 142 I N -0.911 119.693 120.570 0.057 0.000 3.021 142 I HA 0.564 4.736 4.170 0.003 0.000 0.303 142 I C 1.634 177.778 176.117 0.045 0.000 1.044 142 I CA 0.022 61.345 61.300 0.038 0.000 1.266 142 I CB 0.606 38.618 38.000 0.020 0.000 1.447 142 I HN 0.426 nan 8.210 nan 0.000 0.593 143 G N 2.185 111.007 108.800 0.038 0.000 2.628 143 G HA2 -0.382 3.580 3.960 0.003 0.000 0.217 143 G HA3 -0.382 3.580 3.960 0.003 0.000 0.217 143 G C 1.297 176.215 174.900 0.030 0.000 1.240 143 G CA 1.463 46.589 45.100 0.042 0.000 0.792 143 G HN 0.969 nan 8.290 nan 0.000 0.593 144 N N -0.265 118.443 118.700 0.013 0.000 2.036 144 N HA -0.205 4.537 4.740 0.003 0.000 0.199 144 N C 2.221 177.718 175.510 -0.022 0.000 1.036 144 N CA 2.261 55.308 53.050 -0.005 0.000 0.870 144 N CB -0.330 38.150 38.487 -0.012 0.000 1.055 144 N HN 0.327 nan 8.380 nan 0.000 0.436 145 T N 0.693 115.230 114.554 -0.027 0.000 2.746 145 T HA -0.082 4.270 4.350 0.003 0.000 0.267 145 T C 2.029 176.682 174.700 -0.079 0.000 1.039 145 T CA 0.943 62.998 62.100 -0.075 0.000 1.142 145 T CB -0.435 68.398 68.868 -0.058 0.000 0.866 145 T HN 0.074 nan 8.240 nan 0.000 0.444 146 V N 1.641 121.580 119.914 0.042 0.000 2.370 146 V HA -0.268 3.853 4.120 0.003 0.000 0.252 146 V C 2.453 178.607 176.094 0.099 0.000 1.068 146 V CA 1.691 64.083 62.300 0.153 0.000 1.061 146 V CB -0.520 31.394 31.823 0.152 0.000 0.656 146 V HN 0.527 nan 8.190 nan 0.000 0.455 147 K N -0.112 120.308 120.400 0.034 0.000 2.113 147 K HA -0.205 4.116 4.320 0.003 0.000 0.208 147 K C 1.929 178.526 176.600 -0.006 0.000 1.047 147 K CA 1.654 57.955 56.287 0.024 0.000 0.928 147 K CB -0.331 32.167 32.500 -0.004 0.000 0.716 147 K HN 0.539 nan 8.250 nan 0.000 0.446 148 N N 0.102 118.745 118.700 -0.096 0.000 2.166 148 N HA -0.151 4.591 4.740 0.003 0.000 0.186 148 N C 1.732 177.165 175.510 -0.128 0.000 1.019 148 N CA 1.311 54.260 53.050 -0.168 0.000 0.856 148 N CB -0.211 38.086 38.487 -0.317 0.000 0.993 148 N HN 0.246 nan 8.380 nan 0.000 0.426 149 Y N 1.450 121.731 120.300 -0.032 0.000 2.242 149 Y HA 0.006 4.558 4.550 0.003 0.000 0.291 149 Y C 2.608 178.506 175.900 -0.002 0.000 1.137 149 Y CA 0.647 58.727 58.100 -0.034 0.000 1.181 149 Y CB -0.382 38.044 38.460 -0.056 0.000 0.989 149 Y HN 0.006 nan 8.280 nan 0.000 0.527 150 R N 0.875 121.485 120.500 0.184 0.000 2.081 150 R HA -0.196 4.146 4.340 0.003 0.000 0.235 150 R C 2.307 178.658 176.300 0.084 0.000 1.131 150 R CA 1.773 57.977 56.100 0.173 0.000 0.960 150 R CB -0.148 30.263 30.300 0.184 0.000 0.856 150 R HN 0.277 nan 8.270 nan 0.000 0.436 151 K N -0.322 120.117 120.400 0.065 0.000 1.984 151 K HA -0.192 4.130 4.320 0.003 0.000 0.209 151 K C 1.981 178.609 176.600 0.046 0.000 1.046 151 K CA 1.620 57.934 56.287 0.045 0.000 0.934 151 K CB -0.400 32.121 32.500 0.035 0.000 0.717 151 K HN 0.096 nan 8.250 nan 0.000 0.438 152 F N 2.074 121.967 119.950 -0.096 0.000 2.043 152 F HA -0.274 4.254 4.527 0.001 0.000 0.297 152 F C 1.845 177.544 175.800 -0.168 0.000 1.118 152 F CA 1.787 59.718 58.000 -0.116 0.000 1.202 152 F CB -0.484 38.424 39.000 -0.153 0.000 0.965 152 F HN 0.037 nan 8.300 nan 0.000 0.482 153 I N -0.965 119.383 120.570 -0.372 0.000 2.090 153 I HA -0.333 3.838 4.170 0.003 0.000 0.236 153 I C 2.282 177.897 176.117 -0.837 0.000 1.064 153 I CA 1.762 62.596 61.300 -0.776 0.000 1.324 153 I CB -0.637 36.855 38.000 -0.847 0.000 1.044 153 I HN 0.066 nan 8.210 nan 0.000 0.399 154 F N 0.350 120.042 119.950 -0.430 0.000 2.416 154 F HA -0.008 4.520 4.527 0.002 0.000 0.296 154 F C 2.432 178.024 175.800 -0.346 0.000 1.099 154 F CA 0.763 58.439 58.000 -0.539 0.000 1.427 154 F CB -0.353 37.928 39.000 -1.197 0.000 1.079 154 F HN 0.046 nan 8.300 nan 0.000 0.536 155 E N -1.224 118.917 120.200 -0.097 0.000 2.057 155 E HA -0.123 4.229 4.350 0.003 0.000 0.191 155 E C 1.834 178.383 176.600 -0.086 0.000 0.959 155 E CA 0.519 56.895 56.400 -0.042 0.000 0.828 155 E CB -0.416 29.295 29.700 0.017 0.000 0.800 155 E HN 0.298 nan 8.360 nan 0.000 0.460 156 Y N 1.626 121.799 120.300 -0.211 0.000 2.089 156 Y HA -0.160 4.390 4.550 0.001 0.000 0.282 156 Y C 1.939 177.632 175.900 -0.345 0.000 1.139 156 Y CA 1.606 59.565 58.100 -0.236 0.000 1.123 156 Y CB -0.090 38.254 38.460 -0.195 0.000 0.980 156 Y HN -0.057 nan 8.280 nan 0.000 0.493 157 L N 0.158 121.086 121.223 -0.492 0.000 2.554 157 L HA -0.020 4.321 4.340 0.003 0.000 0.226 157 L C 0.762 177.380 176.870 -0.421 0.000 1.137 157 L CA 0.546 55.002 54.840 -0.641 0.000 0.863 157 L CB -0.393 40.966 42.059 -1.167 0.000 0.985 157 L HN 0.136 nan 8.230 nan 0.000 0.451 158 K N 0.454 120.661 120.400 -0.321 0.000 3.012 158 K HA -0.186 4.136 4.320 0.003 0.000 0.259 158 K C 0.494 177.114 176.600 0.033 0.000 0.989 158 K CA 0.329 56.539 56.287 -0.128 0.000 0.728 158 K CB -1.428 30.934 32.500 -0.229 0.000 1.260 158 K HN 0.292 nan 8.250 nan 0.000 0.480 159 S N 0.162 115.773 115.700 -0.147 0.000 2.593 159 S HA 0.044 4.516 4.470 0.003 0.000 0.269 159 S C 1.010 175.634 174.600 0.041 0.000 1.334 159 S CA -0.535 57.659 58.200 -0.011 0.000 1.015 159 S CB 0.733 63.737 63.200 -0.327 0.000 0.912 159 S HN 0.190 nan 8.310 nan 0.000 0.541 160 D N 0.696 121.090 120.400 -0.011 0.000 2.333 160 D HA 0.152 4.793 4.640 0.003 0.000 0.208 160 D C 0.464 176.556 176.300 -0.347 0.000 0.984 160 D CA 0.639 54.497 54.000 -0.236 0.000 0.873 160 D CB 0.335 40.786 40.800 -0.582 0.000 0.935 160 D HN 0.582 nan 8.370 nan 0.000 0.521 161 S N -0.933 114.681 115.700 -0.143 0.000 2.656 161 S HA 0.532 5.003 4.470 0.003 0.000 0.265 161 S C -0.931 173.658 174.600 -0.020 0.000 1.132 161 S CA -0.946 57.261 58.200 0.011 0.000 0.819 161 S CB 1.920 65.021 63.200 -0.165 0.000 1.119 161 S HN 0.265 nan 8.310 nan 0.000 0.476 162 C N -0.134 119.232 119.300 0.110 0.000 3.312 162 C HA 0.904 5.366 4.460 0.003 0.000 0.332 162 C C -0.039 175.074 174.990 0.204 0.000 1.340 162 C CA 0.009 59.068 59.018 0.068 0.000 1.265 162 C CB 0.685 28.344 27.740 -0.135 0.000 1.563 162 C HN 1.479 nan 8.230 nan 0.000 0.471 163 T N 0.220 114.878 114.554 0.174 0.000 2.922 163 T HA 0.734 5.085 4.350 0.003 0.000 0.285 163 T C -0.354 174.417 174.700 0.119 0.000 1.005 163 T CA -0.458 61.765 62.100 0.205 0.000 1.061 163 T CB 1.211 70.174 68.868 0.158 0.000 1.007 163 T HN 1.312 nan 8.240 nan 0.000 0.502 164 V N 1.955 121.952 119.914 0.139 0.000 2.971 164 V HA 0.558 4.680 4.120 0.003 0.000 0.309 164 V C -0.756 175.397 176.094 0.099 0.000 1.130 164 V CA -1.113 61.239 62.300 0.086 0.000 0.964 164 V CB 2.236 34.119 31.823 0.101 0.000 1.029 164 V HN 1.014 nan 8.190 nan 0.000 0.427 165 N N 2.955 121.695 118.700 0.066 0.000 2.518 165 N HA 0.387 5.128 4.740 0.003 0.000 0.254 165 N C 0.248 175.815 175.510 0.095 0.000 0.979 165 N CA -0.537 52.565 53.050 0.087 0.000 0.930 165 N CB 1.524 40.050 38.487 0.065 0.000 1.152 165 N HN 0.772 nan 8.380 nan 0.000 0.505 166 I N 1.142 121.779 120.570 0.111 0.000 3.812 166 I HA 0.098 4.270 4.170 0.003 0.000 0.320 166 I C 1.444 177.608 176.117 0.078 0.000 1.276 166 I CA -0.406 60.946 61.300 0.087 0.000 1.164 166 I CB -0.425 37.620 38.000 0.076 0.000 1.009 166 I HN 0.328 nan 8.210 nan 0.000 0.431 167 Y N 2.234 122.538 120.300 0.007 0.000 2.219 167 Y HA -0.288 4.263 4.550 0.002 0.000 0.283 167 Y C 2.304 178.193 175.900 -0.020 0.000 1.191 167 Y CA 1.951 60.043 58.100 -0.014 0.000 1.199 167 Y CB -0.204 38.234 38.460 -0.037 0.000 0.972 167 Y HN 0.199 nan 8.280 nan 0.000 0.527 168 M N -0.561 119.001 119.600 -0.064 0.000 2.476 168 M HA 0.093 4.574 4.480 0.003 0.000 0.262 168 M C 0.667 176.889 176.300 -0.131 0.000 1.079 168 M CA 1.131 56.360 55.300 -0.118 0.000 1.104 168 M CB -0.113 32.486 32.600 -0.002 0.000 1.409 168 M HN 0.385 nan 8.290 nan 0.000 0.467 169 G N -1.573 107.169 108.800 -0.097 0.000 2.318 169 G HA2 -0.041 3.920 3.960 0.003 0.000 0.302 169 G HA3 -0.041 3.920 3.960 0.003 0.000 0.302 169 G C -0.188 174.701 174.900 -0.018 0.000 1.633 169 G CA -0.374 44.685 45.100 -0.069 0.000 0.965 169 G HN -0.038 nan 8.290 nan 0.000 0.698 170 T N 0.136 114.683 114.554 -0.012 0.000 2.985 170 T HA -0.046 4.306 4.350 0.003 0.000 0.266 170 T C 2.217 176.937 174.700 0.034 0.000 1.076 170 T CA 1.799 63.911 62.100 0.020 0.000 1.135 170 T CB -0.322 68.556 68.868 0.017 0.000 0.890 170 T HN 0.417 nan 8.240 nan 0.000 0.480 171 N N 1.894 120.606 118.700 0.019 0.000 2.272 171 N HA -0.112 4.629 4.740 0.003 0.000 0.185 171 N C 1.956 177.504 175.510 0.062 0.000 1.014 171 N CA 1.259 54.331 53.050 0.036 0.000 0.870 171 N CB -0.465 38.032 38.487 0.018 0.000 0.975 171 N HN 0.592 nan 8.380 nan 0.000 0.433 172 M N 0.493 120.126 119.600 0.055 0.000 2.192 172 M HA -0.183 4.299 4.480 0.003 0.000 0.259 172 M C 1.571 177.927 176.300 0.094 0.000 1.071 172 M CA 1.425 56.768 55.300 0.071 0.000 1.082 172 M CB -0.361 32.278 32.600 0.064 0.000 1.373 172 M HN 0.067 nan 8.290 nan 0.000 0.408 173 L N 0.672 121.953 121.223 0.096 0.000 2.131 173 L HA -0.205 4.137 4.340 0.003 0.000 0.210 173 L C 2.480 179.428 176.870 0.130 0.000 1.092 173 L CA 1.432 56.340 54.840 0.113 0.000 0.759 173 L CB -0.597 41.528 42.059 0.109 0.000 0.903 173 L HN 0.372 nan 8.230 nan 0.000 0.435 174 K N -0.232 120.249 120.400 0.136 0.000 2.218 174 K HA -0.189 4.133 4.320 0.003 0.000 0.205 174 K C 0.773 177.476 176.600 0.172 0.000 1.046 174 K CA 1.312 57.700 56.287 0.169 0.000 0.933 174 K CB -0.127 32.475 32.500 0.171 0.000 0.728 174 K HN 0.394 nan 8.250 nan 0.000 0.454 175 D N -0.508 119.971 120.400 0.132 0.000 2.402 175 D HA 0.146 4.787 4.640 0.003 0.000 0.216 175 D C 1.257 177.635 176.300 0.130 0.000 1.128 175 D CA 0.309 54.375 54.000 0.110 0.000 0.833 175 D CB 0.525 41.376 40.800 0.085 0.000 0.971 175 D HN 0.209 nan 8.370 nan 0.000 0.503 176 I N -0.684 119.979 120.570 0.155 0.000 3.673 176 I HA -0.023 4.149 4.170 0.003 0.000 0.281 176 I C 1.520 177.760 176.117 0.205 0.000 1.182 176 I CA 0.362 61.782 61.300 0.199 0.000 1.391 176 I CB 0.635 38.747 38.000 0.188 0.000 1.383 176 I HN -0.060 nan 8.210 nan 0.000 0.456 177 C N 0.428 119.815 119.300 0.144 0.000 2.697 177 C HA 0.190 4.651 4.460 0.003 0.000 0.267 177 C C 0.202 175.217 174.990 0.041 0.000 1.278 177 C CA -0.088 58.974 59.018 0.074 0.000 1.708 177 C CB -1.443 26.326 27.740 0.049 0.000 1.860 177 C HN 0.394 nan 8.230 nan 0.000 0.589 178 Y N 0.584 120.813 120.300 -0.118 0.000 2.544 178 Y HA 0.553 5.105 4.550 0.004 0.000 0.342 178 Y C -1.685 174.091 175.900 -0.207 0.000 1.062 178 Y CA -1.196 56.713 58.100 -0.318 0.000 1.023 178 Y CB 1.077 39.358 38.460 -0.298 0.000 1.308 178 Y HN 0.024 nan 8.280 nan 0.000 0.457 179 D N 3.931 123.681 120.400 -1.084 0.000 2.402 179 D HA 0.291 4.933 4.640 0.003 0.000 0.252 179 D C 0.646 176.310 176.300 -1.059 0.000 1.294 179 D CA 0.671 54.213 54.000 -0.764 0.000 0.948 179 D CB 1.392 41.993 40.800 -0.331 0.000 1.202 179 D HN 0.910 nan 8.370 nan 0.000 0.561 180 E N 2.989 122.645 120.200 -0.906 0.000 2.021 180 E HA -0.269 4.083 4.350 0.003 0.000 0.200 180 E C 1.358 177.770 176.600 -0.313 0.000 1.015 180 E CA 1.945 58.023 56.400 -0.538 0.000 0.824 180 E CB -1.023 28.571 29.700 -0.177 0.000 0.762 180 E HN 0.782 nan 8.360 nan 0.000 0.454 181 E N 0.074 120.146 120.200 -0.213 0.000 2.324 181 E HA -0.249 4.102 4.350 0.003 0.000 0.205 181 E C 1.483 178.009 176.600 -0.123 0.000 1.031 181 E CA 1.600 57.921 56.400 -0.131 0.000 0.836 181 E CB -0.173 29.468 29.700 -0.098 0.000 0.742 181 E HN 0.559 nan 8.360 nan 0.000 0.491 182 K N -1.489 118.804 120.400 -0.179 0.000 2.553 182 K HA 0.149 4.470 4.320 0.003 0.000 0.205 182 K C 0.255 176.754 176.600 -0.167 0.000 1.168 182 K CA -0.187 56.021 56.287 -0.131 0.000 1.043 182 K CB 0.814 33.255 32.500 -0.099 0.000 0.967 182 K HN -0.071 nan 8.250 nan 0.000 0.585 183 N N 1.398 119.938 118.700 -0.267 0.000 3.967 183 N HA -0.204 4.537 4.740 0.003 0.000 0.227 183 N C -1.022 174.167 175.510 -0.535 0.000 0.226 183 N CA 1.751 54.640 53.050 -0.267 0.000 3.007 183 N CB -0.547 37.944 38.487 0.006 0.000 1.344 183 N HN 0.083 nan 8.380 nan 0.000 0.315 184 K N 0.834 121.046 120.400 -0.314 0.000 5.839 184 K HA -0.217 4.105 4.320 0.003 0.000 0.640 184 K C -0.970 175.139 176.600 -0.817 0.000 2.290 184 K CA 1.280 57.295 56.287 -0.453 0.000 1.667 184 K CB -1.173 31.037 32.500 -0.485 0.000 1.869 184 K HN 0.519 nan 8.250 nan 0.000 0.270 185 Y N 2.590 122.539 120.300 -0.586 0.000 2.341 185 Y HA 0.399 4.950 4.550 0.003 0.000 0.338 185 Y C 0.183 175.663 175.900 -0.701 0.000 0.965 185 Y CA -0.930 56.877 58.100 -0.489 0.000 1.108 185 Y CB 1.363 39.705 38.460 -0.197 0.000 1.180 185 Y HN 0.319 nan 8.280 nan 0.000 0.458 186 Y N 0.004 120.148 120.300 -0.261 0.000 2.549 186 Y HA 0.587 5.139 4.550 0.002 0.000 0.339 186 Y C 0.133 175.777 175.900 -0.427 0.000 1.053 186 Y CA -1.484 56.257 58.100 -0.598 0.000 1.105 186 Y CB 1.834 39.380 38.460 -1.524 0.000 1.258 186 Y HN 0.404 nan 8.280 nan 0.000 0.478 187 S N 0.685 116.237 115.700 -0.247 0.000 2.565 187 S HA 0.903 5.375 4.470 0.003 0.000 0.290 187 S C -0.669 173.752 174.600 -0.298 0.000 1.150 187 S CA -0.587 57.357 58.200 -0.427 0.000 1.058 187 S CB 1.271 64.098 63.200 -0.622 0.000 1.032 187 S HN 0.776 nan 8.310 nan 0.000 0.510 188 A N 1.676 124.230 122.820 -0.442 0.000 2.587 188 A HA 0.829 5.151 4.320 0.003 0.000 0.293 188 A C -1.865 175.554 177.584 -0.275 0.000 1.087 188 A CA -0.661 51.273 52.037 -0.172 0.000 0.692 188 A CB 0.886 19.909 19.000 0.037 0.000 1.291 188 A HN 0.614 nan 8.150 nan 0.000 0.407 189 F N 0.904 120.910 119.950 0.094 0.000 2.449 189 F HA 0.518 5.046 4.527 0.002 0.000 0.342 189 F C 0.274 176.183 175.800 0.182 0.000 1.127 189 F CA -0.501 57.602 58.000 0.172 0.000 0.975 189 F CB 2.113 41.232 39.000 0.198 0.000 1.146 189 F HN 0.336 nan 8.300 nan 0.000 0.444 190 V N 4.585 124.750 119.914 0.418 0.000 2.686 190 V HA 0.263 4.385 4.120 0.003 0.000 0.295 190 V C 0.244 176.519 176.094 0.302 0.000 1.057 190 V CA -0.885 61.607 62.300 0.321 0.000 1.012 190 V CB 1.646 33.656 31.823 0.312 0.000 1.006 190 V HN 0.478 nan 8.190 nan 0.000 0.477 191 L N 4.366 125.711 121.223 0.204 0.000 2.315 191 L HA 0.254 4.595 4.340 0.003 0.000 0.283 191 L C 0.611 177.561 176.870 0.135 0.000 1.089 191 L CA 0.044 54.980 54.840 0.160 0.000 0.833 191 L CB 0.779 42.909 42.059 0.118 0.000 1.170 191 L HN 0.486 nan 8.230 nan 0.000 0.442 192 V N 1.908 121.895 119.914 0.123 0.000 2.870 192 V HA 0.167 4.288 4.120 0.003 0.000 0.232 192 V C 0.255 176.375 176.094 0.042 0.000 1.161 192 V CA 0.542 62.892 62.300 0.083 0.000 1.204 192 V CB 0.322 32.176 31.823 0.051 0.000 1.003 192 V HN 0.580 nan 8.190 nan 0.000 0.499 193 K N 1.776 122.168 120.400 -0.014 0.000 2.502 193 K HA 0.499 4.821 4.320 0.003 0.000 0.254 193 K C -0.352 176.222 176.600 -0.043 0.000 0.947 193 K CA -0.083 56.145 56.287 -0.099 0.000 0.834 193 K CB 1.351 33.709 32.500 -0.237 0.000 1.112 193 K HN 0.566 nan 8.250 nan 0.000 0.427 194 T N -0.902 113.636 114.554 -0.027 0.000 2.927 194 T HA 0.221 4.572 4.350 0.003 0.000 0.281 194 T C 1.085 175.767 174.700 -0.029 0.000 0.998 194 T CA -0.313 61.782 62.100 -0.009 0.000 1.019 194 T CB 1.282 70.161 68.868 0.017 0.000 1.061 194 T HN 0.551 nan 8.240 nan 0.000 0.518 195 T N -1.303 113.241 114.554 -0.017 0.000 3.148 195 T HA 0.083 4.435 4.350 0.003 0.000 0.253 195 T C 0.472 175.161 174.700 -0.017 0.000 1.134 195 T CA -0.467 61.617 62.100 -0.026 0.000 1.051 195 T CB -0.823 68.036 68.868 -0.015 0.000 0.959 195 T HN 0.617 nan 8.240 nan 0.000 0.525 196 N N 3.343 122.037 118.700 -0.010 0.000 2.454 196 N HA 0.059 4.801 4.740 0.003 0.000 0.260 196 N C -1.912 173.584 175.510 -0.023 0.000 1.218 196 N CA -1.008 52.037 53.050 -0.009 0.000 0.904 196 N CB 1.327 39.813 38.487 -0.002 0.000 1.065 196 N HN 0.145 nan 8.380 nan 0.000 0.462 197 P HA -0.186 nan 4.420 nan 0.000 0.217 197 P C 0.511 177.787 177.300 -0.040 0.000 1.151 197 P CA 1.430 64.515 63.100 -0.026 0.000 0.849 197 P CB 0.111 31.800 31.700 -0.017 0.000 0.787 198 D N -1.643 118.729 120.400 -0.047 0.000 2.336 198 D HA -0.017 4.625 4.640 0.003 0.000 0.228 198 D C 0.279 176.523 176.300 -0.092 0.000 1.120 198 D CA 0.107 54.062 54.000 -0.076 0.000 0.839 198 D CB -1.098 39.652 40.800 -0.085 0.000 0.932 198 D HN 0.103 nan 8.370 nan 0.000 0.509 199 S N -1.082 114.582 115.700 -0.061 0.000 2.967 199 S HA 0.436 4.908 4.470 0.003 0.000 0.254 199 S C 1.088 175.653 174.600 -0.058 0.000 1.089 199 S CA -0.138 58.034 58.200 -0.046 0.000 1.183 199 S CB 0.002 63.185 63.200 -0.029 0.000 0.848 199 S HN 0.368 nan 8.310 nan 0.000 0.477 200 A N 0.673 123.437 122.820 -0.094 0.000 2.263 200 A HA 0.381 4.702 4.320 0.003 0.000 0.200 200 A C 1.555 179.065 177.584 -0.123 0.000 1.428 200 A CA -0.202 51.789 52.037 -0.078 0.000 1.050 200 A CB -0.182 18.776 19.000 -0.069 0.000 1.226 200 A HN 0.482 nan 8.150 nan 0.000 0.501 201 I N -0.306 120.107 120.570 -0.261 0.000 2.194 201 I HA -0.222 3.949 4.170 0.003 0.000 0.246 201 I C 1.558 177.409 176.117 -0.445 0.000 1.093 201 I CA 1.982 63.015 61.300 -0.445 0.000 1.355 201 I CB -0.671 36.882 38.000 -0.746 0.000 1.046 201 I HN 0.377 nan 8.210 nan 0.000 0.413 202 F N -0.323 119.616 119.950 -0.019 0.000 2.602 202 F HA 0.115 4.644 4.527 0.003 0.000 0.284 202 F C 2.505 178.318 175.800 0.023 0.000 1.111 202 F CA 0.081 58.072 58.000 -0.014 0.000 1.405 202 F CB -0.734 38.220 39.000 -0.076 0.000 1.121 202 F HN 0.034 nan 8.300 nan 0.000 0.603 203 Q N 0.353 120.261 119.800 0.180 0.000 2.245 203 Q HA -0.034 4.308 4.340 0.003 0.000 0.201 203 Q C 1.627 177.746 176.000 0.198 0.000 0.955 203 Q CA 1.016 56.925 55.803 0.176 0.000 0.870 203 Q CB 0.100 28.908 28.738 0.115 0.000 0.945 203 Q HN 0.359 nan 8.270 nan 0.000 0.461 204 K N -0.230 120.239 120.400 0.114 0.000 2.325 204 K HA 0.114 4.435 4.320 0.003 0.000 0.203 204 K C 1.451 178.091 176.600 0.066 0.000 1.128 204 K CA 0.271 56.626 56.287 0.113 0.000 0.931 204 K CB 0.160 32.693 32.500 0.055 0.000 1.125 204 K HN 0.000 nan 8.250 nan 0.000 0.487 205 N N 1.163 119.883 118.700 0.033 0.000 2.443 205 N HA -0.024 4.718 4.740 0.003 0.000 0.184 205 N C 0.374 175.917 175.510 0.054 0.000 1.037 205 N CA 0.666 53.730 53.050 0.023 0.000 0.896 205 N CB -0.038 38.438 38.487 -0.019 0.000 0.959 205 N HN 0.083 nan 8.380 nan 0.000 0.442 206 L N 0.140 121.418 121.223 0.091 0.000 2.357 206 L HA 0.370 4.712 4.340 0.003 0.000 0.273 206 L C 0.420 177.327 176.870 0.062 0.000 1.080 206 L CA -0.472 54.431 54.840 0.104 0.000 0.803 206 L CB 1.302 43.460 42.059 0.166 0.000 1.174 206 L HN 0.082 nan 8.230 nan 0.000 0.443 207 S N 2.628 118.354 115.700 0.043 0.000 2.671 207 S HA 0.836 5.308 4.470 0.003 0.000 0.277 207 S C -1.275 173.329 174.600 0.007 0.000 1.165 207 S CA -0.831 57.376 58.200 0.011 0.000 0.822 207 S CB 2.340 65.542 63.200 0.002 0.000 1.150 207 S HN 0.415 nan 8.310 nan 0.000 0.479 208 L N 1.070 122.287 121.223 -0.011 0.000 2.737 208 L HA 0.478 4.820 4.340 0.003 0.000 0.261 208 L C -1.621 175.238 176.870 -0.017 0.000 0.949 208 L CA 0.309 55.143 54.840 -0.010 0.000 0.952 208 L CB 1.019 43.072 42.059 -0.010 0.000 1.337 208 L HN 0.867 nan 8.230 nan 0.000 0.430 209 D N 4.180 124.573 120.400 -0.011 0.000 2.718 209 D HA -0.209 4.433 4.640 0.003 0.000 0.242 209 D C 1.021 177.311 176.300 -0.018 0.000 1.123 209 D CA 1.720 55.713 54.000 -0.012 0.000 0.690 209 D CB -1.416 39.376 40.800 -0.012 0.000 1.059 209 D HN 1.308 nan 8.370 nan 0.000 0.429 210 N N -1.393 117.297 118.700 -0.016 0.000 2.946 210 N HA -0.348 4.394 4.740 0.003 0.000 0.228 210 N C 0.479 175.967 175.510 -0.038 0.000 0.873 210 N CA 2.166 55.204 53.050 -0.019 0.000 1.029 210 N CB -1.365 37.114 38.487 -0.013 0.000 1.047 210 N HN 0.557 nan 8.380 nan 0.000 0.612 211 K N 1.012 121.381 120.400 -0.051 0.000 2.249 211 K HA 0.309 4.631 4.320 0.003 0.000 0.280 211 K C 0.066 176.593 176.600 -0.123 0.000 1.033 211 K CA -0.298 55.931 56.287 -0.096 0.000 0.946 211 K CB 0.846 33.293 32.500 -0.088 0.000 1.005 211 K HN 0.623 nan 8.250 nan 0.000 0.469 212 Q N 1.056 120.727 119.800 -0.215 0.000 2.314 212 Q HA 0.087 4.429 4.340 0.003 0.000 0.258 212 Q C 1.118 176.973 176.000 -0.241 0.000 0.954 212 Q CA -0.255 55.432 55.803 -0.192 0.000 0.890 212 Q CB 1.302 29.924 28.738 -0.193 0.000 1.210 212 Q HN 0.808 nan 8.270 nan 0.000 0.410 213 A N 3.151 125.933 122.820 -0.063 0.000 1.909 213 A HA -0.311 4.010 4.320 0.003 0.000 0.221 213 A C 1.810 179.371 177.584 -0.038 0.000 1.223 213 A CA 2.463 54.495 52.037 -0.009 0.000 0.658 213 A CB -1.247 17.813 19.000 0.100 0.000 0.831 213 A HN 0.967 nan 8.150 nan 0.000 0.462 214 Y N -0.716 119.573 120.300 -0.018 0.000 2.298 214 Y HA -0.085 4.467 4.550 0.003 0.000 0.287 214 Y C 1.800 177.645 175.900 -0.091 0.000 1.164 214 Y CA 1.299 59.368 58.100 -0.052 0.000 1.229 214 Y CB -0.876 37.548 38.460 -0.059 0.000 0.977 214 Y HN 0.032 nan 8.280 nan 0.000 0.538 215 V N 0.409 119.902 119.914 -0.701 0.000 2.446 215 V HA -0.185 3.936 4.120 0.003 0.000 0.244 215 V C 2.302 178.307 176.094 -0.148 0.000 1.039 215 V CA 1.506 63.551 62.300 -0.426 0.000 1.045 215 V CB -0.555 30.968 31.823 -0.500 0.000 0.681 215 V HN 0.361 nan 8.190 nan 0.000 0.459 216 I N -0.372 120.116 120.570 -0.136 0.000 2.226 216 I HA -0.283 3.889 4.170 0.003 0.000 0.245 216 I C 2.413 178.504 176.117 -0.043 0.000 1.100 216 I CA 1.874 63.142 61.300 -0.052 0.000 1.374 216 I CB -0.489 37.487 38.000 -0.040 0.000 1.057 216 I HN 0.237 nan 8.210 nan 0.000 0.413 217 M N -0.019 119.549 119.600 -0.054 0.000 2.117 217 M HA -0.237 4.245 4.480 0.003 0.000 0.262 217 M C 2.338 178.566 176.300 -0.121 0.000 1.065 217 M CA 2.146 57.422 55.300 -0.039 0.000 1.114 217 M CB -0.127 32.481 32.600 0.012 0.000 1.361 217 M HN 0.279 nan 8.290 nan 0.000 0.408 218 A N -0.478 122.175 122.820 -0.279 0.000 1.902 218 A HA -0.242 4.080 4.320 0.003 0.000 0.217 218 A C 1.878 179.243 177.584 -0.365 0.000 1.181 218 A CA 1.923 53.539 52.037 -0.701 0.000 0.623 218 A CB -0.854 17.498 19.000 -1.079 0.000 0.818 218 A HN 0.610 nan 8.150 nan 0.000 0.443 219 Q N -0.014 119.732 119.800 -0.091 0.000 1.985 219 Q HA -0.221 4.120 4.340 0.003 0.000 0.207 219 Q C 2.026 178.084 176.000 0.097 0.000 0.996 219 Q CA 2.283 58.161 55.803 0.124 0.000 0.851 219 Q CB -0.314 28.504 28.738 0.134 0.000 0.921 219 Q HN 0.631 nan 8.270 nan 0.000 0.418 220 E N -0.017 120.212 120.200 0.049 0.000 2.048 220 E HA -0.285 4.067 4.350 0.003 0.000 0.202 220 E C 1.927 178.578 176.600 0.085 0.000 1.021 220 E CA 1.406 57.837 56.400 0.053 0.000 0.825 220 E CB -0.776 28.939 29.700 0.025 0.000 0.756 220 E HN 0.500 nan 8.360 nan 0.000 0.454 221 A N 1.342 124.216 122.820 0.090 0.000 1.985 221 A HA -0.242 4.079 4.320 0.003 0.000 0.223 221 A C 2.318 180.025 177.584 0.204 0.000 1.189 221 A CA 1.845 53.980 52.037 0.162 0.000 0.658 221 A CB -0.827 18.317 19.000 0.240 0.000 0.820 221 A HN 0.290 nan 8.150 nan 0.000 0.464 222 L N -0.895 120.461 121.223 0.220 0.000 2.068 222 L HA -0.131 4.210 4.340 0.003 0.000 0.204 222 L C 2.169 179.147 176.870 0.179 0.000 1.076 222 L CA 1.580 56.560 54.840 0.233 0.000 0.753 222 L CB -0.404 41.834 42.059 0.298 0.000 0.910 222 L HN 0.525 nan 8.230 nan 0.000 0.439 223 N N -0.544 118.248 118.700 0.153 0.000 2.348 223 N HA -0.256 4.486 4.740 0.003 0.000 0.185 223 N C 1.627 177.205 175.510 0.114 0.000 1.019 223 N CA 1.168 54.289 53.050 0.118 0.000 0.880 223 N CB -0.063 38.472 38.487 0.081 0.000 0.965 223 N HN 0.268 nan 8.380 nan 0.000 0.437 224 M N 0.318 119.990 119.600 0.119 0.000 2.334 224 M HA 0.067 4.549 4.480 0.003 0.000 0.266 224 M C 2.105 178.509 176.300 0.172 0.000 1.082 224 M CA 1.069 56.451 55.300 0.137 0.000 1.141 224 M CB -0.241 32.428 32.600 0.114 0.000 1.380 224 M HN -0.076 nan 8.290 nan 0.000 0.440 225 S N -1.032 114.758 115.700 0.150 0.000 2.368 225 S HA -0.144 4.328 4.470 0.003 0.000 0.224 225 S C 2.128 176.799 174.600 0.119 0.000 1.029 225 S CA 1.789 60.067 58.200 0.130 0.000 0.988 225 S CB -0.650 62.631 63.200 0.136 0.000 0.838 225 S HN 0.672 nan 8.310 nan 0.000 0.462 226 S N -0.588 115.192 115.700 0.133 0.000 2.359 226 S HA -0.125 4.346 4.470 0.003 0.000 0.224 226 S C 0.704 175.379 174.600 0.125 0.000 1.035 226 S CA 0.732 59.001 58.200 0.115 0.000 1.018 226 S CB -0.641 62.633 63.200 0.123 0.000 0.876 226 S HN 0.647 nan 8.310 nan 0.000 0.448 227 Y N 1.436 121.741 120.300 0.009 0.000 2.457 227 Y HA 0.313 4.865 4.550 0.003 0.000 0.341 227 Y C 1.091 176.970 175.900 -0.036 0.000 1.240 227 Y CA 0.446 58.535 58.100 -0.019 0.000 1.437 227 Y CB 0.306 38.759 38.460 -0.012 0.000 1.328 227 Y HN 0.330 nan 8.280 nan 0.000 0.588 228 L N 0.850 121.852 121.223 -0.367 0.000 4.342 228 L HA -0.443 3.898 4.340 0.003 0.000 0.395 228 L C 0.186 177.019 176.870 -0.062 0.000 0.764 228 L CA 0.818 55.491 54.840 -0.278 0.000 2.417 228 L CB -2.020 39.974 42.059 -0.109 0.000 1.210 228 L HN 0.879 nan 8.230 nan 0.000 0.626 229 N N -0.107 118.541 118.700 -0.086 0.000 2.678 229 N HA -0.215 4.527 4.740 0.003 0.000 0.268 229 N C 0.730 176.144 175.510 -0.160 0.000 1.010 229 N CA 0.838 53.825 53.050 -0.105 0.000 0.784 229 N CB -1.117 37.276 38.487 -0.157 0.000 0.905 229 N HN 0.501 nan 8.380 nan 0.000 0.552 230 L N -0.400 120.797 121.223 -0.043 0.000 2.027 230 L HA -0.150 4.192 4.340 0.003 0.000 0.206 230 L C 2.478 179.305 176.870 -0.071 0.000 1.074 230 L CA 1.372 56.193 54.840 -0.032 0.000 0.745 230 L CB -0.312 41.776 42.059 0.048 0.000 0.898 230 L HN 0.316 nan 8.230 nan 0.000 0.433 231 E N 0.332 120.523 120.200 -0.015 0.000 2.070 231 E HA -0.276 4.075 4.350 0.003 0.000 0.197 231 E C 2.235 178.799 176.600 -0.060 0.000 1.004 231 E CA 1.460 57.861 56.400 0.001 0.000 0.805 231 E CB -0.131 29.586 29.700 0.029 0.000 0.744 231 E HN 0.377 nan 8.360 nan 0.000 0.451 232 Q N -0.416 119.319 119.800 -0.108 0.000 2.234 232 Q HA -0.106 4.236 4.340 0.003 0.000 0.206 232 Q C 0.562 176.446 176.000 -0.194 0.000 0.980 232 Q CA 0.946 56.665 55.803 -0.140 0.000 0.869 232 Q CB -0.025 28.613 28.738 -0.167 0.000 0.912 232 Q HN 0.258 nan 8.270 nan 0.000 0.436 233 N N 0.533 119.069 118.700 -0.272 0.000 2.321 233 N HA 0.065 4.806 4.740 0.003 0.000 0.242 233 N C -0.827 174.601 175.510 -0.136 0.000 1.141 233 N CA 0.028 52.898 53.050 -0.301 0.000 0.864 233 N CB 0.652 38.728 38.487 -0.685 0.000 1.100 233 N HN 0.174 nan 8.380 nan 0.000 0.510 234 N N 0.724 119.382 118.700 -0.070 0.000 2.725 234 N HA -0.172 4.570 4.740 0.003 0.000 0.249 234 N C -0.752 174.794 175.510 0.060 0.000 1.103 234 N CA 0.977 54.026 53.050 -0.002 0.000 0.707 234 N CB -0.474 38.015 38.487 0.002 0.000 1.043 234 N HN 0.376 nan 8.380 nan 0.000 0.553 235 E N -0.480 119.754 120.200 0.055 0.000 2.355 235 E HA 0.801 5.152 4.350 0.003 0.000 0.261 235 E C -0.118 176.564 176.600 0.138 0.000 0.943 235 E CA -0.627 55.819 56.400 0.076 0.000 0.806 235 E CB 1.507 31.208 29.700 0.002 0.000 1.286 235 E HN 0.151 nan 8.360 nan 0.000 0.424 236 F N -2.237 117.645 119.950 -0.113 0.000 2.817 236 F HA 0.573 5.102 4.527 0.003 0.000 0.317 236 F C -1.394 174.321 175.800 -0.142 0.000 1.168 236 F CA -1.081 56.838 58.000 -0.135 0.000 0.911 236 F CB 0.899 39.752 39.000 -0.245 0.000 1.337 236 F HN 0.241 nan 8.300 nan 0.000 0.464 237 I N 2.145 122.739 120.570 0.040 0.000 2.502 237 I HA 0.491 4.663 4.170 0.003 0.000 0.276 237 I C 0.477 176.608 176.117 0.024 0.000 1.057 237 I CA -0.510 60.766 61.300 -0.041 0.000 1.163 237 I CB 0.891 38.934 38.000 0.072 0.000 1.288 237 I HN 0.967 nan 8.210 nan 0.000 0.479 238 G N 4.789 113.591 108.800 0.003 0.000 2.535 238 G HA2 0.584 4.546 3.960 0.003 0.000 0.282 238 G HA3 0.584 4.546 3.960 0.003 0.000 0.282 238 G C -0.867 174.097 174.900 0.106 0.000 1.350 238 G CA -0.145 44.940 45.100 -0.026 0.000 1.039 238 G HN 0.287 nan 8.290 nan 0.000 0.509 239 F N -1.702 118.542 119.950 0.489 0.000 2.563 239 F HA 0.479 5.008 4.527 0.003 0.000 0.316 239 F C -0.071 175.915 175.800 0.310 0.000 1.076 239 F CA -1.516 56.682 58.000 0.331 0.000 0.921 239 F CB 2.029 41.135 39.000 0.176 0.000 1.209 239 F HN 0.138 nan 8.300 nan 0.000 0.462 240 V N 3.641 123.799 119.914 0.406 0.000 2.334 240 V HA 0.386 4.508 4.120 0.003 0.000 0.267 240 V C -0.434 175.755 176.094 0.158 0.000 1.040 240 V CA -0.536 61.887 62.300 0.205 0.000 0.866 240 V CB 0.988 32.896 31.823 0.141 0.000 1.019 240 V HN 0.535 nan 8.190 nan 0.000 0.468 241 V N 4.909 124.898 119.914 0.126 0.000 2.334 241 V HA 0.516 4.637 4.120 0.003 0.000 0.281 241 V C 0.988 177.086 176.094 0.007 0.000 1.016 241 V CA -0.597 61.744 62.300 0.068 0.000 0.832 241 V CB 1.437 33.326 31.823 0.110 0.000 0.999 241 V HN 0.902 nan 8.190 nan 0.000 0.439 242 G N 3.368 112.146 108.800 -0.036 0.000 2.368 242 G HA2 0.255 4.217 3.960 0.003 0.000 0.233 242 G HA3 0.255 4.217 3.960 0.003 0.000 0.233 242 G C 1.133 175.972 174.900 -0.103 0.000 1.267 242 G CA 0.314 45.374 45.100 -0.066 0.000 0.873 242 G HN 1.074 nan 8.290 nan 0.000 0.539 243 A N 2.296 125.057 122.820 -0.097 0.000 1.933 243 A HA -0.128 4.194 4.320 0.003 0.000 0.218 243 A C 2.105 179.495 177.584 -0.324 0.000 1.175 243 A CA 1.647 53.612 52.037 -0.119 0.000 0.628 243 A CB -0.249 18.721 19.000 -0.050 0.000 0.814 243 A HN 0.811 nan 8.150 nan 0.000 0.444 244 N N -0.342 118.138 118.700 -0.366 0.000 2.362 244 N HA 0.054 4.796 4.740 0.003 0.000 0.204 244 N C -0.280 174.824 175.510 -0.677 0.000 1.166 244 N CA 0.534 53.195 53.050 -0.649 0.000 0.831 244 N CB -0.035 38.279 38.487 -0.288 0.000 1.008 244 N HN 0.107 nan 8.380 nan 0.000 0.472 245 S N 1.053 116.453 115.700 -0.500 0.000 2.560 245 S HA 0.207 4.678 4.470 0.003 0.000 0.227 245 S C 0.156 174.635 174.600 -0.201 0.000 1.280 245 S CA -0.767 57.253 58.200 -0.300 0.000 1.260 245 S CB -0.373 62.693 63.200 -0.223 0.000 1.002 245 S HN 0.215 nan 8.310 nan 0.000 0.509 246 Y N 1.554 121.858 120.300 0.005 0.000 2.030 246 Y HA -0.296 4.256 4.550 0.003 0.000 0.272 246 Y C 2.214 178.139 175.900 0.042 0.000 1.185 246 Y CA 1.579 59.694 58.100 0.024 0.000 1.120 246 Y CB -1.027 37.447 38.460 0.023 0.000 0.955 246 Y HN 0.305 nan 8.280 nan 0.000 0.495 247 D N -0.404 120.119 120.400 0.205 0.000 2.137 247 D HA -0.191 4.450 4.640 0.003 0.000 0.189 247 D C 2.000 178.379 176.300 0.132 0.000 0.998 247 D CA 2.033 56.123 54.000 0.148 0.000 0.839 247 D CB -0.191 40.671 40.800 0.103 0.000 0.962 247 D HN 0.400 nan 8.370 nan 0.000 0.446 248 E N -0.467 119.748 120.200 0.024 0.000 2.106 248 E HA -0.144 4.208 4.350 0.003 0.000 0.192 248 E C 1.811 178.473 176.600 0.102 0.000 0.984 248 E CA 0.611 56.989 56.400 -0.038 0.000 0.806 248 E CB -0.251 29.191 29.700 -0.431 0.000 0.750 248 E HN 0.290 nan 8.360 nan 0.000 0.458 249 M N 1.175 120.825 119.600 0.082 0.000 2.073 249 M HA -0.163 4.318 4.480 0.003 0.000 0.258 249 M C 0.377 176.817 176.300 0.233 0.000 1.070 249 M CA 1.376 56.761 55.300 0.141 0.000 1.103 249 M CB -0.333 32.331 32.600 0.106 0.000 1.321 249 M HN -0.036 nan 8.290 nan 0.000 0.405 250 N N -0.356 118.484 118.700 0.232 0.000 2.401 250 N HA 0.170 4.912 4.740 0.003 0.000 0.255 250 N C -0.391 175.358 175.510 0.397 0.000 1.110 250 N CA 0.416 53.619 53.050 0.255 0.000 0.949 250 N CB 0.190 38.794 38.487 0.195 0.000 1.110 250 N HN 0.584 nan 8.380 nan 0.000 0.490 251 Y N 3.246 123.708 120.300 0.270 0.000 2.639 251 Y HA -0.181 4.371 4.550 0.003 0.000 0.443 251 Y C 0.417 176.601 175.900 0.474 0.000 1.425 251 Y CA -0.053 58.279 58.100 0.386 0.000 1.877 251 Y CB -0.904 37.759 38.460 0.339 0.000 1.173 251 Y HN 0.323 nan 8.280 nan 0.000 0.516 252 I N 1.952 122.981 120.570 0.766 0.000 2.113 252 I HA -0.222 3.950 4.170 0.003 0.000 0.238 252 I C 2.410 178.904 176.117 0.627 0.000 1.070 252 I CA 2.323 64.114 61.300 0.819 0.000 1.332 252 I CB -1.252 37.107 38.000 0.597 0.000 1.044 252 I HN 0.350 nan 8.210 nan 0.000 0.402 253 R N 1.081 121.818 120.500 0.396 0.000 2.139 253 R HA -0.152 4.190 4.340 0.003 0.000 0.243 253 R C 2.161 178.538 176.300 0.129 0.000 1.145 253 R CA 2.198 58.441 56.100 0.238 0.000 0.976 253 R CB -0.950 29.450 30.300 0.167 0.000 0.866 253 R HN 0.366 nan 8.270 nan 0.000 0.449 254 T N -0.614 113.986 114.554 0.077 0.000 2.706 254 T HA -0.068 4.284 4.350 0.003 0.000 0.255 254 T C 1.135 175.599 174.700 -0.393 0.000 1.048 254 T CA 1.567 63.555 62.100 -0.187 0.000 1.153 254 T CB -0.412 68.280 68.868 -0.294 0.000 0.865 254 T HN 0.232 nan 8.240 nan 0.000 0.414 255 Y N 0.089 120.212 120.300 -0.294 0.000 2.578 255 Y HA 0.273 4.825 4.550 0.003 0.000 0.297 255 Y C 0.000 175.399 175.900 -0.836 0.000 1.176 255 Y CA -0.214 57.541 58.100 -0.575 0.000 1.315 255 Y CB -0.308 37.672 38.460 -0.801 0.000 1.031 255 Y HN 0.131 nan 8.280 nan 0.000 0.524 256 F N 0.176 120.216 119.950 0.151 0.000 2.794 256 F HA 0.308 4.837 4.527 0.003 0.000 0.353 256 F C -1.815 174.028 175.800 0.071 0.000 1.371 256 F CA -3.004 55.100 58.000 0.172 0.000 1.173 256 F CB 0.836 40.049 39.000 0.355 0.000 1.693 256 F HN -0.195 nan 8.300 nan 0.000 0.606 257 P HA -0.179 nan 4.420 nan 0.000 0.213 257 P C -0.018 177.265 177.300 -0.028 0.000 1.170 257 P CA 1.651 64.752 63.100 0.002 0.000 0.902 257 P CB 0.329 32.003 31.700 -0.042 0.000 0.789 258 N N -0.449 118.229 118.700 -0.037 0.000 3.040 258 N HA 0.203 4.945 4.740 0.003 0.000 0.305 258 N C -0.361 175.021 175.510 -0.214 0.000 1.611 258 N CA -0.382 52.572 53.050 -0.161 0.000 1.049 258 N CB -0.394 38.007 38.487 -0.143 0.000 1.342 258 N HN 0.325 nan 8.380 nan 0.000 0.497 259 C N -0.817 118.373 119.300 -0.184 0.000 2.435 259 C HA 0.589 5.051 4.460 0.003 0.000 0.333 259 C C -0.216 174.539 174.990 -0.393 0.000 1.202 259 C CA -1.341 57.542 59.018 -0.224 0.000 1.830 259 C CB -0.384 27.303 27.740 -0.088 0.000 2.326 259 C HN 0.398 nan 8.230 nan 0.000 0.507 260 Y N 2.419 122.522 120.300 -0.327 0.000 2.327 260 Y HA 0.625 5.177 4.550 0.003 0.000 0.336 260 Y C 0.659 176.614 175.900 0.091 0.000 1.035 260 Y CA -0.261 57.710 58.100 -0.215 0.000 1.165 260 Y CB 0.639 38.739 38.460 -0.600 0.000 1.181 260 Y HN 0.544 nan 8.280 nan 0.000 0.494 261 I N 5.120 125.848 120.570 0.262 0.000 2.433 261 I HA 0.262 4.434 4.170 0.003 0.000 0.292 261 I C -1.139 175.100 176.117 0.203 0.000 1.001 261 I CA -1.033 60.432 61.300 0.276 0.000 1.119 261 I CB 1.805 39.919 38.000 0.190 0.000 1.289 261 I HN 0.350 nan 8.210 nan 0.000 0.438 262 L N 5.894 127.161 121.223 0.072 0.000 2.296 262 L HA 0.568 4.910 4.340 0.003 0.000 0.286 262 L C -0.383 176.457 176.870 -0.050 0.000 1.023 262 L CA 0.231 54.963 54.840 -0.180 0.000 0.812 262 L CB 1.581 43.237 42.059 -0.672 0.000 1.223 262 L HN 0.573 nan 8.230 nan 0.000 0.421 263 S N 7.317 122.999 115.700 -0.031 0.000 2.756 263 S HA 0.773 5.245 4.470 0.003 0.000 0.303 263 S C -2.894 171.695 174.600 -0.018 0.000 1.135 263 S CA -0.985 57.210 58.200 -0.007 0.000 1.066 263 S CB 1.203 64.415 63.200 0.019 0.000 1.008 263 S HN 0.603 nan 8.310 nan 0.000 0.482 264 P HA 0.686 nan 4.420 nan 0.000 0.287 264 P C 0.429 177.720 177.300 -0.016 0.000 1.292 264 P CA -0.200 62.889 63.100 -0.018 0.000 0.879 264 P CB 1.608 33.305 31.700 -0.006 0.000 1.214 265 G N 0.020 108.812 108.800 -0.012 0.000 2.205 265 G HA2 -0.194 3.767 3.960 0.003 0.000 0.180 265 G HA3 -0.194 3.767 3.960 0.003 0.000 0.180 265 G C 0.679 175.584 174.900 0.008 0.000 1.004 265 G CA 0.325 45.421 45.100 -0.006 0.000 0.670 265 G HN 0.583 nan 8.290 nan 0.000 0.496 266 I N -1.153 119.426 120.570 0.014 0.000 2.296 266 I HA 0.422 4.593 4.170 0.003 0.000 0.242 266 I C 2.280 178.444 176.117 0.079 0.000 1.087 266 I CA 1.291 62.627 61.300 0.060 0.000 1.393 266 I CB -0.880 37.179 38.000 0.098 0.000 1.093 266 I HN 0.112 nan 8.210 nan 0.000 0.421 267 G N 1.303 110.126 108.800 0.038 0.000 2.800 267 G HA2 -0.189 3.773 3.960 0.003 0.000 0.190 267 G HA3 -0.189 3.773 3.960 0.003 0.000 0.190 267 G C 1.648 176.591 174.900 0.071 0.000 1.468 267 G CA 1.253 46.397 45.100 0.073 0.000 0.840 267 G HN 0.579 nan 8.290 nan 0.000 0.588 268 A N -0.801 122.046 122.820 0.046 0.000 2.186 268 A HA 0.008 4.330 4.320 0.003 0.000 0.219 268 A C 2.075 179.686 177.584 0.046 0.000 1.159 268 A CA 1.726 53.792 52.037 0.049 0.000 0.680 268 A CB -0.208 18.818 19.000 0.043 0.000 0.787 268 A HN 0.575 nan 8.150 nan 0.000 0.467 269 Q N -1.376 118.449 119.800 0.042 0.000 2.172 269 Q HA 0.257 4.598 4.340 0.003 0.000 0.217 269 Q C 0.121 176.145 176.000 0.040 0.000 0.832 269 Q CA 0.297 56.121 55.803 0.036 0.000 1.010 269 Q CB -0.366 28.387 28.738 0.025 0.000 1.133 269 Q HN 0.874 nan 8.270 nan 0.000 0.489 270 N N 0.036 118.769 118.700 0.055 0.000 2.394 270 N HA -0.085 4.657 4.740 0.003 0.000 0.288 270 N C -0.199 175.358 175.510 0.078 0.000 1.501 270 N CA 0.513 53.603 53.050 0.066 0.000 0.707 270 N CB -1.393 37.128 38.487 0.057 0.000 0.936 270 N HN 0.450 nan 8.380 nan 0.000 0.475 271 G N -0.910 107.951 108.800 0.102 0.000 3.243 271 G HA2 0.726 4.687 3.960 0.003 0.000 0.248 271 G HA3 0.726 4.687 3.960 0.003 0.000 0.248 271 G C -0.741 174.259 174.900 0.166 0.000 1.267 271 G CA 0.758 45.937 45.100 0.132 0.000 0.906 271 G HN 1.118 nan 8.290 nan 0.000 0.592 272 D N -0.597 119.928 120.400 0.210 0.000 2.846 272 D HA 0.152 4.794 4.640 0.003 0.000 0.279 272 D C 1.470 177.884 176.300 0.190 0.000 1.222 272 D CA -0.671 53.442 54.000 0.188 0.000 0.769 272 D CB 0.559 41.465 40.800 0.176 0.000 1.299 272 D HN 0.145 nan 8.370 nan 0.000 0.537 273 L N 2.159 123.485 121.223 0.172 0.000 2.113 273 L HA -0.228 4.114 4.340 0.003 0.000 0.237 273 L C 0.692 177.645 176.870 0.140 0.000 1.113 273 L CA 2.114 57.050 54.840 0.159 0.000 0.837 273 L CB -1.297 40.861 42.059 0.165 0.000 0.929 273 L HN 0.619 nan 8.230 nan 0.000 0.449 274 H N 0.895 119.999 119.070 0.056 0.000 3.138 274 H HA 0.400 4.958 4.556 0.003 0.000 0.275 274 H C 0.724 176.075 175.328 0.037 0.000 0.997 274 H CA 0.549 56.614 56.048 0.028 0.000 1.460 274 H CB -0.285 29.474 29.762 -0.005 0.000 1.524 274 H HN 0.440 nan 8.280 nan 0.000 0.532 275 K N 2.805 122.992 120.400 -0.355 0.000 3.585 275 K HA -0.147 4.175 4.320 0.003 0.000 0.275 275 K C 0.263 176.934 176.600 0.119 0.000 1.026 275 K CA 1.259 57.425 56.287 -0.202 0.000 0.800 275 K CB -2.738 29.573 32.500 -0.316 0.000 1.401 275 K HN 0.831 nan 8.250 nan 0.000 0.453 276 T N -2.540 112.148 114.554 0.223 0.000 3.732 276 T HA 0.675 5.026 4.350 0.003 0.000 0.317 276 T C 0.648 175.437 174.700 0.149 0.000 0.896 276 T CA 0.857 63.178 62.100 0.369 0.000 0.976 276 T CB -0.391 68.674 68.868 0.328 0.000 1.195 276 T HN 2.307 nan 8.240 nan 0.000 0.594 277 L N -1.047 120.250 121.223 0.124 0.000 2.888 277 L HA 0.464 4.806 4.340 0.003 0.000 0.301 277 L C 1.498 178.410 176.870 0.069 0.000 0.790 277 L CA 0.195 55.089 54.840 0.089 0.000 1.126 277 L CB -0.944 41.159 42.059 0.073 0.000 1.761 277 L HN 0.547 nan 8.230 nan 0.000 0.355 278 T N -2.441 112.162 114.554 0.081 0.000 13.041 278 T HA -0.466 3.885 4.350 0.003 0.000 0.419 278 T C 1.405 176.156 174.700 0.085 0.000 1.441 278 T CA 3.295 65.448 62.100 0.090 0.000 2.366 278 T CB -1.825 67.072 68.868 0.049 0.000 2.819 278 T HN 2.954 nan 8.240 nan 0.000 0.675 279 N N 3.719 122.403 118.700 -0.026 0.000 2.006 279 N HA 0.073 4.815 4.740 0.003 0.000 0.196 279 N C 1.114 176.624 175.510 -0.000 0.000 1.070 279 N CA 2.234 55.225 53.050 -0.099 0.000 0.859 279 N CB -1.238 37.056 38.487 -0.321 0.000 1.060 279 N HN 1.142 nan 8.380 nan 0.000 0.424 280 G N -2.201 106.606 108.800 0.013 0.000 2.334 280 G HA2 0.323 4.284 3.960 0.003 0.000 0.261 280 G HA3 0.323 4.284 3.960 0.003 0.000 0.261 280 G C 0.091 175.056 174.900 0.108 0.000 1.257 280 G CA 0.582 45.730 45.100 0.080 0.000 0.935 280 G HN 1.197 nan 8.290 nan 0.000 0.480 281 Y N 0.240 120.613 120.300 0.123 0.000 4.095 281 Y HA -0.210 4.342 4.550 0.003 0.000 0.240 281 Y C 0.703 176.671 175.900 0.115 0.000 1.276 281 Y CA 0.731 58.906 58.100 0.125 0.000 2.014 281 Y CB -2.891 35.647 38.460 0.130 0.000 1.616 281 Y HN 1.396 nan 8.280 nan 0.000 0.703 282 H N 1.343 120.429 119.070 0.026 0.000 2.430 282 H HA 0.677 5.235 4.556 0.003 0.000 0.359 282 H C 0.371 175.709 175.328 0.017 0.000 1.672 282 H CA 1.137 57.194 56.048 0.015 0.000 1.445 282 H CB 1.292 31.049 29.762 -0.009 0.000 1.642 282 H HN 1.203 nan 8.280 nan 0.000 0.593 283 K N -1.570 118.298 120.400 -0.886 0.000 4.871 283 K HA 0.040 4.361 4.320 0.003 0.000 0.634 283 K C -0.655 175.604 176.600 -0.569 0.000 0.978 283 K CA 0.115 56.102 56.287 -0.500 0.000 0.948 283 K CB -0.577 31.771 32.500 -0.253 0.000 1.812 283 K HN 0.539 nan 8.250 nan 0.000 0.841 284 S N 1.872 117.438 115.700 -0.224 0.000 3.110 284 S HA 0.170 4.642 4.470 0.003 0.000 0.253 284 S C 0.806 175.445 174.600 0.066 0.000 1.074 284 S CA 0.461 58.646 58.200 -0.026 0.000 1.201 284 S CB -1.911 61.253 63.200 -0.060 0.000 0.889 284 S HN 1.203 nan 8.310 nan 0.000 0.490 285 Y N -0.029 120.091 120.300 -0.300 0.000 3.156 285 Y HA -0.447 4.104 4.550 0.003 0.000 0.357 285 Y C 1.013 176.840 175.900 -0.121 0.000 1.151 285 Y CA 0.877 58.866 58.100 -0.184 0.000 1.287 285 Y CB -1.429 36.977 38.460 -0.091 0.000 1.062 285 Y HN 0.718 nan 8.280 nan 0.000 0.620 286 E N -2.180 117.934 120.200 -0.143 0.000 4.584 286 E HA -0.374 3.977 4.350 0.003 0.000 0.282 286 E C 0.823 177.400 176.600 -0.039 0.000 0.747 286 E CA 1.871 58.163 56.400 -0.181 0.000 1.563 286 E CB -1.699 27.794 29.700 -0.345 0.000 1.779 286 E HN 0.813 nan 8.360 nan 0.000 0.408 287 K N 0.313 120.642 120.400 -0.119 0.000 2.404 287 K HA 0.278 4.600 4.320 0.003 0.000 0.194 287 K C 0.553 177.132 176.600 -0.036 0.000 1.023 287 K CA 0.407 56.570 56.287 -0.206 0.000 1.094 287 K CB 0.710 32.892 32.500 -0.529 0.000 0.841 287 K HN 0.225 nan 8.250 nan 0.000 0.523 288 I N 2.286 122.876 120.570 0.033 0.000 2.719 288 I HA 0.167 4.339 4.170 0.003 0.000 0.275 288 I C -1.578 174.597 176.117 0.096 0.000 1.228 288 I CA -1.018 60.328 61.300 0.075 0.000 1.035 288 I CB 0.616 38.658 38.000 0.070 0.000 1.286 288 I HN -0.099 nan 8.210 nan 0.000 0.531 289 L N 6.576 127.852 121.223 0.089 0.000 2.360 289 L HA 0.344 4.686 4.340 0.003 0.000 0.276 289 L C 0.168 177.059 176.870 0.034 0.000 1.121 289 L CA 0.070 54.949 54.840 0.064 0.000 0.845 289 L CB 0.701 42.787 42.059 0.045 0.000 1.143 289 L HN 0.221 nan 8.230 nan 0.000 0.452 290 I N 3.712 124.304 120.570 0.037 0.000 2.306 290 I HA 0.200 4.371 4.170 0.003 0.000 0.288 290 I C 0.236 176.338 176.117 -0.025 0.000 1.036 290 I CA -0.532 60.778 61.300 0.017 0.000 1.221 290 I CB 0.749 38.772 38.000 0.039 0.000 1.385 290 I HN 0.557 nan 8.210 nan 0.000 0.472 291 N N 6.409 125.084 118.700 -0.042 0.000 2.455 291 N HA 0.556 5.298 4.740 0.003 0.000 0.280 291 N C -1.175 174.272 175.510 -0.105 0.000 1.055 291 N CA -0.129 52.882 53.050 -0.065 0.000 0.961 291 N CB 0.956 39.415 38.487 -0.045 0.000 1.121 291 N HN 0.384 nan 8.380 nan 0.000 0.476 292 I N 2.419 122.896 120.570 -0.155 0.000 2.534 292 I HA 0.413 4.585 4.170 0.003 0.000 0.286 292 I C 0.791 176.807 176.117 -0.168 0.000 1.094 292 I CA -0.306 60.849 61.300 -0.241 0.000 1.055 292 I CB 1.906 39.581 38.000 -0.542 0.000 1.225 292 I HN 0.754 nan 8.210 nan 0.000 0.435 293 G N 4.188 112.924 108.800 -0.108 0.000 2.478 293 G HA2 0.129 4.090 3.960 0.003 0.000 0.211 293 G HA3 0.129 4.090 3.960 0.003 0.000 0.211 293 G C 1.265 176.139 174.900 -0.044 0.000 1.726 293 G CA -0.099 44.964 45.100 -0.061 0.000 0.725 293 G HN 0.422 nan 8.290 nan 0.000 0.654 294 R N 0.605 121.086 120.500 -0.031 0.000 2.133 294 R HA -0.128 4.214 4.340 0.003 0.000 0.247 294 R C 2.830 179.144 176.300 0.023 0.000 1.151 294 R CA 1.459 57.560 56.100 0.002 0.000 0.971 294 R CB -0.390 29.919 30.300 0.016 0.000 0.866 294 R HN 0.350 nan 8.270 nan 0.000 0.447 295 A N 0.426 123.247 122.820 0.002 0.000 1.986 295 A HA -0.170 4.152 4.320 0.003 0.000 0.220 295 A C 1.989 179.618 177.584 0.074 0.000 1.171 295 A CA 1.404 53.469 52.037 0.047 0.000 0.640 295 A CB -0.285 18.715 19.000 0.000 0.000 0.811 295 A HN 0.261 nan 8.150 nan 0.000 0.451 296 I N -1.343 119.234 120.570 0.011 0.000 2.899 296 I HA -0.096 4.076 4.170 0.003 0.000 0.257 296 I C 2.710 178.859 176.117 0.053 0.000 1.115 296 I CA 1.271 62.591 61.300 0.035 0.000 1.451 296 I CB -0.467 37.522 38.000 -0.019 0.000 1.251 296 I HN 0.436 nan 8.210 nan 0.000 0.456 297 T N -1.049 113.535 114.554 0.051 0.000 2.849 297 T HA -0.154 4.197 4.350 0.003 0.000 0.270 297 T C 1.640 176.459 174.700 0.198 0.000 1.066 297 T CA 1.210 63.377 62.100 0.113 0.000 1.130 297 T CB -0.247 68.698 68.868 0.129 0.000 0.864 297 T HN 0.254 nan 8.240 nan 0.000 0.481 298 K N 0.702 121.184 120.400 0.136 0.000 2.352 298 K HA 0.168 4.490 4.320 0.003 0.000 0.194 298 K C 0.871 177.551 176.600 0.134 0.000 1.038 298 K CA -0.295 56.075 56.287 0.138 0.000 1.023 298 K CB 0.090 32.644 32.500 0.090 0.000 0.840 298 K HN 0.314 nan 8.250 nan 0.000 0.519 299 N N 2.666 121.440 118.700 0.123 0.000 2.492 299 N HA -0.009 4.733 4.740 0.003 0.000 0.262 299 N C -1.729 173.863 175.510 0.137 0.000 1.202 299 N CA -1.079 52.040 53.050 0.115 0.000 0.926 299 N CB 1.193 39.744 38.487 0.107 0.000 1.078 299 N HN -0.080 nan 8.380 nan 0.000 0.454 300 P HA -0.075 nan 4.420 nan 0.000 0.228 300 P C -0.090 177.303 177.300 0.155 0.000 1.151 300 P CA 1.465 64.654 63.100 0.149 0.000 0.770 300 P CB -0.277 31.489 31.700 0.110 0.000 0.786 301 Y N -1.070 119.304 120.300 0.122 0.000 2.495 301 Y HA 0.492 5.043 4.550 0.003 0.000 0.362 301 Y C -1.847 174.101 175.900 0.079 0.000 0.956 301 Y CA -2.304 55.861 58.100 0.108 0.000 1.127 301 Y CB -0.085 38.423 38.460 0.080 0.000 1.173 301 Y HN -0.038 nan 8.280 nan 0.000 0.639 302 P HA -0.342 nan 4.420 nan 0.000 0.218 302 P C 1.962 179.262 177.300 -0.000 0.000 1.165 302 P CA 2.701 65.805 63.100 0.006 0.000 0.922 302 P CB 0.194 31.826 31.700 -0.113 0.000 0.794 303 Q N -0.161 119.643 119.800 0.008 0.000 2.077 303 Q HA -0.287 4.054 4.340 0.003 0.000 0.206 303 Q C 2.303 178.307 176.000 0.007 0.000 0.989 303 Q CA 3.006 58.840 55.803 0.051 0.000 0.853 303 Q CB -0.535 28.260 28.738 0.095 0.000 0.907 303 Q HN 0.086 nan 8.270 nan 0.000 0.418 304 K N 0.400 120.812 120.400 0.019 0.000 1.987 304 K HA -0.143 4.178 4.320 0.003 0.000 0.216 304 K C 2.153 178.729 176.600 -0.040 0.000 1.051 304 K CA 1.898 58.181 56.287 -0.006 0.000 0.942 304 K CB -1.752 30.762 32.500 0.023 0.000 0.722 304 K HN 0.537 nan 8.250 nan 0.000 0.444 305 A N 1.104 123.930 122.820 0.011 0.000 1.903 305 A HA 0.061 4.382 4.320 0.003 0.000 0.219 305 A C 2.802 180.432 177.584 0.077 0.000 1.191 305 A CA 3.077 55.153 52.037 0.065 0.000 0.638 305 A CB -1.180 17.892 19.000 0.121 0.000 0.823 305 A HN 1.175 nan 8.150 nan 0.000 0.451 306 A N -1.117 121.690 122.820 -0.020 0.000 1.849 306 A HA -0.302 4.020 4.320 0.003 0.000 0.217 306 A C 2.205 179.569 177.584 -0.366 0.000 1.202 306 A CA 2.204 54.173 52.037 -0.115 0.000 0.629 306 A CB -0.975 17.955 19.000 -0.116 0.000 0.834 306 A HN 0.671 nan 8.150 nan 0.000 0.447 307 Q N -1.493 117.836 119.800 -0.785 0.000 2.082 307 Q HA -0.299 4.042 4.340 0.003 0.000 0.211 307 Q C 2.187 178.025 176.000 -0.269 0.000 1.002 307 Q CA 2.417 57.664 55.803 -0.926 0.000 0.868 307 Q CB -0.256 28.201 28.738 -0.468 0.000 0.931 307 Q HN 0.644 nan 8.270 nan 0.000 0.414 308 M N -0.509 118.996 119.600 -0.159 0.000 2.110 308 M HA -0.264 4.218 4.480 0.003 0.000 0.257 308 M C 1.910 178.144 176.300 -0.110 0.000 1.071 308 M CA 1.930 57.154 55.300 -0.127 0.000 1.096 308 M CB -0.698 31.799 32.600 -0.172 0.000 1.300 308 M HN 0.365 nan 8.290 nan 0.000 0.411 309 Y N -1.331 118.937 120.300 -0.052 0.000 2.274 309 Y HA -0.277 4.275 4.550 0.003 0.000 0.290 309 Y C 2.255 178.163 175.900 0.014 0.000 1.145 309 Y CA 1.911 60.002 58.100 -0.016 0.000 1.203 309 Y CB -0.887 37.566 38.460 -0.011 0.000 0.984 309 Y HN 0.358 nan 8.280 nan 0.000 0.533 310 Y N 1.222 121.535 120.300 0.021 0.000 2.070 310 Y HA -0.289 4.263 4.550 0.003 0.000 0.279 310 Y C 2.177 178.103 175.900 0.044 0.000 1.134 310 Y CA 1.996 60.118 58.100 0.037 0.000 1.113 310 Y CB -0.601 37.868 38.460 0.015 0.000 0.981 310 Y HN 0.071 nan 8.280 nan 0.000 0.487 311 D N 0.014 120.472 120.400 0.097 0.000 2.116 311 D HA -0.270 4.371 4.640 0.003 0.000 0.193 311 D C 2.112 178.369 176.300 -0.071 0.000 0.998 311 D CA 1.812 55.809 54.000 -0.004 0.000 0.836 311 D CB -0.580 40.252 40.800 0.053 0.000 0.951 311 D HN 0.551 nan 8.370 nan 0.000 0.449 312 Q N 0.350 120.122 119.800 -0.047 0.000 1.985 312 Q HA -0.168 4.174 4.340 0.003 0.000 0.207 312 Q C 2.517 178.496 176.000 -0.036 0.000 0.996 312 Q CA 1.360 57.134 55.803 -0.049 0.000 0.851 312 Q CB -0.188 28.504 28.738 -0.076 0.000 0.921 312 Q HN 0.278 nan 8.270 nan 0.000 0.418 313 I N 0.920 121.482 120.570 -0.013 0.000 2.151 313 I HA -0.329 3.843 4.170 0.003 0.000 0.243 313 I C 1.743 177.799 176.117 -0.103 0.000 1.080 313 I CA 1.440 62.730 61.300 -0.017 0.000 1.339 313 I CB -0.476 37.534 38.000 0.017 0.000 1.039 313 I HN 0.320 nan 8.210 nan 0.000 0.409 314 N N 1.274 119.854 118.700 -0.200 0.000 2.309 314 N HA -0.068 4.674 4.740 0.003 0.000 0.182 314 N C 1.273 176.687 175.510 -0.159 0.000 1.018 314 N CA 1.068 53.968 53.050 -0.248 0.000 0.876 314 N CB -0.339 37.904 38.487 -0.406 0.000 0.972 314 N HN 0.296 nan 8.380 nan 0.000 0.434 315 A N 0.502 123.255 122.820 -0.111 0.000 2.358 315 A HA 0.177 4.499 4.320 0.003 0.000 0.232 315 A C -0.006 177.544 177.584 -0.057 0.000 1.498 315 A CA 0.276 52.269 52.037 -0.073 0.000 1.400 315 A CB -0.947 18.021 19.000 -0.053 0.000 0.852 315 A HN 0.222 nan 8.150 nan 0.000 0.605 316 I N 0.316 120.837 120.570 -0.081 0.000 2.714 316 I HA 0.203 4.374 4.170 0.003 0.000 0.274 316 I C -0.354 175.689 176.117 -0.124 0.000 1.261 316 I CA -0.212 61.045 61.300 -0.071 0.000 1.008 316 I CB 1.388 39.362 38.000 -0.043 0.000 1.289 316 I HN 0.078 nan 8.210 nan 0.000 0.529 317 L N 3.735 124.891 121.223 -0.111 0.000 2.335 317 L HA 0.953 5.294 4.340 0.003 0.000 0.268 317 L C 0.096 176.890 176.870 -0.128 0.000 1.037 317 L CA -0.394 54.374 54.840 -0.121 0.000 0.895 317 L CB 0.465 42.472 42.059 -0.086 0.000 1.266 317 L HN 0.558 nan 8.230 nan 0.000 0.439 318 K N 0.000 120.272 120.400 -0.213 0.000 2.780 318 K HA 0.000 4.322 4.320 0.003 0.000 0.191 318 K CA 0.000 56.153 56.287 -0.223 0.000 0.838 318 K CB 0.000 32.344 32.500 -0.259 0.000 1.064 318 K HN 0.000 nan 8.250 nan 0.000 0.543