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 3gpj_1_F DATA FIRST_RESID 5 DATA SEQUENCE GTGYDLSNSV FSPGGKNFQV EYAVKAVENG TTSIGIKCND GVVFAVEKLI DATA SEQUENCE TSKLLVPQKN VKIQVVDRHI GCVYSGLIPD GRHLVNRGRE EAASFKKLYK DATA SEQUENCE TPIPIPAFAD RLGQYVQAHT LYNSVRPFGV STIFGGVDKN GAHLYMLEPS DATA SEQUENCE GSYWGYKGAA TGKGRQSAKA ELEKLVXXXL SAREAVKQAA KIIYLXAHED DATA SEQUENCE NKDFELEISW CSLSGLHKFV KGDLLQEAID FAQKEIN 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 5 G HA2 0.000 nan 3.960 nan 0.000 0.244 5 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 5 G C 0.000 175.013 174.900 0.188 0.000 0.946 5 G CA 0.000 45.180 45.100 0.134 0.000 0.502 6 T N -4.394 110.140 114.554 -0.034 0.000 2.654 6 T HA 0.640 4.990 4.350 -0.000 0.000 0.289 6 T C 1.093 175.624 174.700 -0.281 0.000 1.062 6 T CA 0.569 62.649 62.100 -0.034 0.000 1.041 6 T CB 1.316 70.182 68.868 -0.003 0.000 1.417 6 T HN 2.602 nan 8.240 nan 0.000 0.510 7 G N -0.478 108.237 108.800 -0.142 0.000 2.159 7 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.256 7 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.256 7 G C 0.277 175.100 174.900 -0.127 0.000 0.977 7 G CA 0.388 45.399 45.100 -0.147 0.000 0.652 7 G HN 0.794 nan 8.290 nan 0.000 0.531 8 Y N 1.511 121.830 120.300 0.030 0.000 2.584 8 Y HA 0.209 4.759 4.550 -0.000 0.000 0.317 8 Y C 1.795 177.773 175.900 0.129 0.000 1.208 8 Y CA 0.841 58.996 58.100 0.093 0.000 1.299 8 Y CB 0.282 38.836 38.460 0.156 0.000 1.047 8 Y HN 0.502 nan 8.280 nan 0.000 0.506 9 D N -1.880 118.620 120.400 0.167 0.000 2.563 9 D HA 0.075 4.715 4.640 -0.000 0.000 0.237 9 D C 0.794 177.196 176.300 0.172 0.000 1.282 9 D CA 0.162 54.260 54.000 0.163 0.000 0.816 9 D CB -0.577 40.273 40.800 0.083 0.000 1.066 9 D HN 0.366 nan 8.370 nan 0.000 0.501 10 L N -0.546 120.739 121.223 0.103 0.000 2.556 10 L HA 0.247 4.587 4.340 -0.000 0.000 0.226 10 L C 0.755 177.660 176.870 0.058 0.000 1.089 10 L CA 0.234 55.120 54.840 0.077 0.000 0.864 10 L CB 0.389 42.466 42.059 0.029 0.000 1.067 10 L HN -0.125 nan 8.230 nan 0.000 0.477 11 S N -0.376 115.355 115.700 0.052 0.000 2.503 11 S HA 0.222 4.692 4.470 -0.000 0.000 0.301 11 S C 0.612 175.223 174.600 0.019 0.000 1.087 11 S CA -0.592 57.626 58.200 0.030 0.000 1.042 11 S CB 1.899 65.111 63.200 0.020 0.000 1.043 11 S HN 0.076 nan 8.310 nan 0.000 0.489 12 N N 1.940 120.639 118.700 -0.002 0.000 2.188 12 N HA -0.099 4.641 4.740 -0.000 0.000 0.184 12 N C 1.496 176.953 175.510 -0.089 0.000 1.018 12 N CA 1.785 54.816 53.050 -0.032 0.000 0.858 12 N CB -0.085 38.386 38.487 -0.026 0.000 0.989 12 N HN 0.554 nan 8.380 nan 0.000 0.426 13 S N -0.815 114.825 115.700 -0.100 0.000 2.634 13 S HA 0.202 4.672 4.470 -0.000 0.000 0.221 13 S C 0.313 174.766 174.600 -0.245 0.000 0.952 13 S CA -0.637 57.445 58.200 -0.197 0.000 0.930 13 S CB -0.354 62.736 63.200 -0.183 0.000 0.780 13 S HN -0.037 nan 8.310 nan 0.000 0.498 14 V N 2.524 122.362 119.914 -0.127 0.000 2.583 14 V HA 0.370 4.490 4.120 -0.000 0.000 0.287 14 V C -0.241 175.829 176.094 -0.040 0.000 1.051 14 V CA -0.576 61.703 62.300 -0.036 0.000 1.010 14 V CB -0.111 31.782 31.823 0.116 0.000 0.988 14 V HN 0.370 nan 8.190 nan 0.000 0.478 15 F N 3.275 123.254 119.950 0.049 0.000 2.411 15 F HA 0.384 4.910 4.527 -0.000 0.000 0.355 15 F C 1.110 176.875 175.800 -0.059 0.000 1.117 15 F CA -0.334 57.654 58.000 -0.020 0.000 1.139 15 F CB 1.311 40.285 39.000 -0.043 0.000 1.120 15 F HN 0.649 nan 8.300 nan 0.000 0.493 16 S N 3.659 119.429 115.700 0.117 0.000 2.608 16 S HA 0.241 4.711 4.470 -0.000 0.000 0.261 16 S C -2.093 172.331 174.600 -0.294 0.000 1.314 16 S CA -1.128 56.984 58.200 -0.147 0.000 0.992 16 S CB 0.599 63.894 63.200 0.157 0.000 0.935 16 S HN 0.393 nan 8.310 nan 0.000 0.564 17 P HA 0.166 nan 4.420 nan 0.000 0.261 17 P C 0.056 177.263 177.300 -0.154 0.000 1.297 17 P CA 0.669 63.591 63.100 -0.296 0.000 0.757 17 P CB -0.598 30.939 31.700 -0.272 0.000 1.149 18 G N -0.965 107.824 108.800 -0.018 0.000 2.574 18 G HA2 0.438 4.398 3.960 -0.000 0.000 0.306 18 G HA3 0.438 4.398 3.960 -0.000 0.000 0.306 18 G C 1.011 175.900 174.900 -0.018 0.000 1.334 18 G CA -0.103 44.984 45.100 -0.021 0.000 0.954 18 G HN 0.157 nan 8.290 nan 0.000 0.500 19 G N 2.014 110.740 108.800 -0.124 0.000 2.524 19 G HA2 -0.420 3.540 3.960 -0.000 0.000 0.252 19 G HA3 -0.420 3.540 3.960 -0.000 0.000 0.252 19 G C 1.145 176.051 174.900 0.011 0.000 0.990 19 G CA 1.850 46.861 45.100 -0.149 0.000 0.653 19 G HN 1.405 nan 8.290 nan 0.000 0.576 20 K N -3.159 117.270 120.400 0.048 0.000 7.999 20 K HA -0.236 4.084 4.320 -0.000 0.000 0.193 20 K C 0.870 177.609 176.600 0.231 0.000 1.577 20 K CA 0.751 57.106 56.287 0.113 0.000 0.930 20 K CB -1.583 30.979 32.500 0.103 0.000 0.385 20 K HN 0.504 nan 8.250 nan 0.000 0.442 21 N N 0.670 119.279 118.700 -0.151 0.000 2.231 21 N HA -0.256 4.484 4.740 -0.000 0.000 0.232 21 N C 0.760 176.234 175.510 -0.061 0.000 1.357 21 N CA 1.437 54.436 53.050 -0.086 0.000 0.795 21 N CB -0.466 37.987 38.487 -0.057 0.000 1.266 21 N HN 0.321 nan 8.380 nan 0.000 0.616 22 F N 0.101 119.918 119.950 -0.221 0.000 2.115 22 F HA -0.277 4.250 4.527 -0.000 0.000 0.300 22 F C 2.503 177.885 175.800 -0.697 0.000 1.092 22 F CA 1.407 59.103 58.000 -0.507 0.000 1.245 22 F CB -0.320 38.343 39.000 -0.561 0.000 0.995 22 F HN 0.229 nan 8.300 nan 0.000 0.481 23 Q N 0.146 119.809 119.800 -0.228 0.000 2.077 23 Q HA -0.179 4.161 4.340 -0.000 0.000 0.206 23 Q C 2.626 178.595 176.000 -0.053 0.000 0.989 23 Q CA 1.677 57.422 55.803 -0.096 0.000 0.853 23 Q CB -1.022 27.711 28.738 -0.009 0.000 0.907 23 Q HN 0.323 nan 8.270 nan 0.000 0.418 24 V N 1.160 121.024 119.914 -0.082 0.000 2.295 24 V HA -0.246 3.874 4.120 -0.000 0.000 0.246 24 V C 2.178 178.262 176.094 -0.015 0.000 1.049 24 V CA 1.907 64.185 62.300 -0.036 0.000 1.024 24 V CB -0.505 31.284 31.823 -0.058 0.000 0.648 24 V HN 0.399 nan 8.190 nan 0.000 0.447 25 E N -0.803 119.345 120.200 -0.088 0.000 2.077 25 E HA -0.225 4.125 4.350 -0.000 0.000 0.193 25 E C 2.199 178.886 176.600 0.144 0.000 0.989 25 E CA 1.555 57.942 56.400 -0.021 0.000 0.800 25 E CB -0.192 29.442 29.700 -0.111 0.000 0.746 25 E HN 0.657 nan 8.360 nan 0.000 0.452 26 Y N 0.221 120.589 120.300 0.113 0.000 2.352 26 Y HA -0.069 4.481 4.550 -0.000 0.000 0.292 26 Y C 2.244 178.184 175.900 0.066 0.000 1.136 26 Y CA 0.485 58.643 58.100 0.096 0.000 1.227 26 Y CB -0.951 37.565 38.460 0.094 0.000 0.991 26 Y HN 0.039 nan 8.280 nan 0.000 0.545 27 A N -0.148 122.791 122.820 0.199 0.000 1.873 27 A HA -0.124 4.196 4.320 -0.000 0.000 0.215 27 A C 2.440 180.095 177.584 0.119 0.000 1.186 27 A CA 1.840 53.955 52.037 0.130 0.000 0.616 27 A CB -1.150 17.905 19.000 0.092 0.000 0.823 27 A HN 0.204 nan 8.150 nan 0.000 0.442 28 V N 0.676 120.659 119.914 0.116 0.000 2.453 28 V HA -0.298 3.822 4.120 -0.000 0.000 0.252 28 V C 2.497 178.656 176.094 0.108 0.000 1.068 28 V CA 2.191 64.554 62.300 0.105 0.000 1.070 28 V CB -0.747 31.134 31.823 0.097 0.000 0.664 28 V HN 0.420 nan 8.190 nan 0.000 0.461 29 K N 0.721 121.198 120.400 0.128 0.000 2.002 29 K HA -0.094 4.226 4.320 -0.000 0.000 0.209 29 K C 2.385 179.036 176.600 0.084 0.000 1.048 29 K CA 1.725 58.077 56.287 0.108 0.000 0.930 29 K CB -1.003 31.568 32.500 0.119 0.000 0.714 29 K HN 0.480 nan 8.250 nan 0.000 0.438 30 A N 1.175 124.046 122.820 0.086 0.000 2.032 30 A HA -0.147 4.173 4.320 -0.000 0.000 0.221 30 A C 2.492 180.121 177.584 0.076 0.000 1.165 30 A CA 1.800 53.879 52.037 0.070 0.000 0.645 30 A CB -0.604 18.437 19.000 0.067 0.000 0.807 30 A HN 0.088 nan 8.150 nan 0.000 0.453 31 V N -0.078 119.887 119.914 0.086 0.000 2.273 31 V HA -0.225 3.895 4.120 -0.000 0.000 0.242 31 V C 2.290 178.433 176.094 0.081 0.000 1.035 31 V CA 1.982 64.337 62.300 0.091 0.000 1.013 31 V CB -1.010 30.871 31.823 0.098 0.000 0.652 31 V HN 0.660 nan 8.190 nan 0.000 0.452 32 E N 0.754 120.999 120.200 0.075 0.000 2.171 32 E HA -0.281 4.069 4.350 -0.000 0.000 0.197 32 E C 2.014 178.646 176.600 0.053 0.000 0.997 32 E CA 1.360 57.798 56.400 0.063 0.000 0.810 32 E CB -0.394 29.343 29.700 0.061 0.000 0.738 32 E HN 0.568 nan 8.360 nan 0.000 0.467 33 N N 1.302 120.035 118.700 0.055 0.000 2.459 33 N HA -0.070 4.670 4.740 -0.000 0.000 0.181 33 N C 0.800 176.340 175.510 0.049 0.000 1.046 33 N CA 0.629 53.706 53.050 0.045 0.000 0.904 33 N CB 0.085 38.598 38.487 0.042 0.000 0.964 33 N HN 0.067 nan 8.380 nan 0.000 0.444 34 G N -0.316 108.522 108.800 0.064 0.000 2.621 34 G HA2 0.141 4.101 3.960 -0.000 0.000 0.271 34 G HA3 0.141 4.101 3.960 -0.000 0.000 0.271 34 G C -0.179 174.762 174.900 0.068 0.000 1.236 34 G CA -0.289 44.855 45.100 0.074 0.000 0.958 34 G HN 0.102 nan 8.290 nan 0.000 0.512 35 T N -0.913 113.687 114.554 0.077 0.000 2.791 35 T HA 0.312 4.662 4.350 -0.000 0.000 0.323 35 T C 0.782 175.523 174.700 0.068 0.000 1.082 35 T CA 0.512 62.655 62.100 0.072 0.000 1.084 35 T CB 0.601 69.519 68.868 0.083 0.000 0.992 35 T HN 0.572 nan 8.240 nan 0.000 0.547 36 T N 1.283 115.871 114.554 0.056 0.000 2.907 36 T HA 0.588 4.938 4.350 -0.000 0.000 0.284 36 T C -0.744 173.993 174.700 0.061 0.000 1.004 36 T CA -0.622 61.508 62.100 0.051 0.000 1.063 36 T CB 0.303 69.189 68.868 0.029 0.000 0.992 36 T HN 0.708 nan 8.240 nan 0.000 0.483 37 S N 4.175 119.913 115.700 0.063 0.000 2.533 37 S HA 0.736 5.206 4.470 -0.000 0.000 0.271 37 S C -0.754 173.887 174.600 0.069 0.000 1.143 37 S CA -0.982 57.263 58.200 0.074 0.000 0.891 37 S CB 0.915 64.162 63.200 0.080 0.000 1.105 37 S HN 0.975 nan 8.310 nan 0.000 0.468 38 I N -1.470 119.146 120.570 0.077 0.000 3.239 38 I HA 1.030 5.200 4.170 -0.000 0.000 0.314 38 I C -0.224 175.926 176.117 0.055 0.000 1.126 38 I CA -1.315 60.014 61.300 0.048 0.000 0.973 38 I CB 1.935 39.951 38.000 0.027 0.000 1.252 38 I HN 0.920 nan 8.210 nan 0.000 0.463 39 G N 2.462 111.246 108.800 -0.027 0.000 2.740 39 G HA2 0.703 4.663 3.960 -0.000 0.000 0.296 39 G HA3 0.703 4.663 3.960 -0.000 0.000 0.296 39 G C -1.446 173.357 174.900 -0.161 0.000 1.439 39 G CA -0.543 44.465 45.100 -0.153 0.000 1.066 39 G HN 0.587 nan 8.290 nan 0.000 0.527 40 I N 1.579 122.018 120.570 -0.217 0.000 2.418 40 I HA 0.349 4.519 4.170 -0.000 0.000 0.287 40 I C 0.015 176.035 176.117 -0.161 0.000 1.008 40 I CA -0.818 60.401 61.300 -0.135 0.000 1.104 40 I CB 2.420 40.370 38.000 -0.084 0.000 1.264 40 I HN 0.344 nan 8.210 nan 0.000 0.438 41 K N 7.203 127.534 120.400 -0.115 0.000 2.250 41 K HA 0.344 4.664 4.320 -0.000 0.000 0.280 41 K C 0.045 176.601 176.600 -0.075 0.000 1.098 41 K CA -0.542 55.680 56.287 -0.108 0.000 0.916 41 K CB 0.511 32.955 32.500 -0.094 0.000 1.209 41 K HN 0.867 nan 8.250 nan 0.000 0.461 42 C N 1.761 121.022 119.300 -0.064 0.000 2.705 42 C HA 0.192 4.652 4.460 -0.000 0.000 0.311 42 C C 1.572 176.535 174.990 -0.046 0.000 1.576 42 C CA -0.321 58.673 59.018 -0.039 0.000 2.161 42 C CB -0.332 27.401 27.740 -0.011 0.000 2.032 42 C HN 0.972 nan 8.230 nan 0.000 0.616 43 N N 0.194 118.872 118.700 -0.036 0.000 2.521 43 N HA -0.023 4.717 4.740 -0.000 0.000 0.188 43 N C 0.129 175.612 175.510 -0.046 0.000 1.146 43 N CA 0.946 53.971 53.050 -0.042 0.000 0.893 43 N CB -0.257 38.211 38.487 -0.032 0.000 0.975 43 N HN 0.913 nan 8.380 nan 0.000 0.451 44 D N -1.387 118.985 120.400 -0.047 0.000 2.755 44 D HA 0.192 4.832 4.640 -0.000 0.000 0.293 44 D C 0.185 176.453 176.300 -0.052 0.000 1.642 44 D CA -0.310 53.659 54.000 -0.051 0.000 0.825 44 D CB 0.222 40.991 40.800 -0.051 0.000 1.303 44 D HN 0.246 nan 8.370 nan 0.000 0.434 45 G N -0.592 108.180 108.800 -0.047 0.000 2.364 45 G HA2 0.547 4.507 3.960 -0.000 0.000 0.286 45 G HA3 0.547 4.507 3.960 -0.000 0.000 0.286 45 G C -1.675 173.201 174.900 -0.040 0.000 1.241 45 G CA -0.020 45.061 45.100 -0.032 0.000 0.887 45 G HN 0.818 nan 8.290 nan 0.000 0.484 46 V N -2.786 117.105 119.914 -0.039 0.000 3.012 46 V HA 0.876 4.996 4.120 -0.000 0.000 0.307 46 V C -0.800 175.154 176.094 -0.234 0.000 1.166 46 V CA -1.008 61.180 62.300 -0.186 0.000 0.974 46 V CB 1.376 33.038 31.823 -0.269 0.000 1.040 46 V HN 1.025 nan 8.190 nan 0.000 0.428 47 V N 3.682 123.385 119.914 -0.353 0.000 2.555 47 V HA 0.675 4.795 4.120 -0.000 0.000 0.302 47 V C -0.819 175.005 176.094 -0.450 0.000 1.038 47 V CA -0.248 61.923 62.300 -0.215 0.000 0.887 47 V CB 1.589 33.375 31.823 -0.061 0.000 0.991 47 V HN 0.789 nan 8.190 nan 0.000 0.434 48 F N 2.453 122.420 119.950 0.028 0.000 2.495 48 F HA 0.874 5.401 4.527 -0.000 0.000 0.327 48 F C 0.357 176.155 175.800 -0.004 0.000 1.103 48 F CA -0.525 57.485 58.000 0.017 0.000 0.949 48 F CB 2.113 41.130 39.000 0.028 0.000 1.142 48 F HN 0.606 nan 8.300 nan 0.000 0.457 49 A N 1.871 124.799 122.820 0.180 0.000 2.539 49 A HA 0.884 5.204 4.320 -0.000 0.000 0.296 49 A C -1.850 175.803 177.584 0.116 0.000 1.073 49 A CA -0.850 51.259 52.037 0.120 0.000 0.700 49 A CB 2.036 21.089 19.000 0.089 0.000 1.296 49 A HN 0.737 nan 8.150 nan 0.000 0.405 50 V N 0.355 120.331 119.914 0.102 0.000 3.147 50 V HA 0.576 4.696 4.120 -0.000 0.000 0.306 50 V C -0.912 175.245 176.094 0.105 0.000 1.209 50 V CA -0.554 61.800 62.300 0.090 0.000 1.023 50 V CB 2.015 33.876 31.823 0.063 0.000 1.059 50 V HN 1.037 nan 8.190 nan 0.000 0.435 51 E N 3.562 123.826 120.200 0.106 0.000 2.167 51 E HA 0.394 4.744 4.350 -0.000 0.000 0.284 51 E C -0.921 175.760 176.600 0.134 0.000 1.016 51 E CA -0.507 55.983 56.400 0.149 0.000 0.817 51 E CB 0.975 30.726 29.700 0.085 0.000 1.080 51 E HN 0.530 nan 8.360 nan 0.000 0.397 52 K N 5.438 125.929 120.400 0.152 0.000 2.473 52 K HA 0.300 4.620 4.320 -0.000 0.000 0.246 52 K C -0.511 176.158 176.600 0.114 0.000 1.011 52 K CA -0.433 55.910 56.287 0.093 0.000 0.984 52 K CB 0.868 33.389 32.500 0.036 0.000 1.250 52 K HN 0.486 nan 8.250 nan 0.000 0.454 53 L N 4.321 125.618 121.223 0.124 0.000 2.455 53 L HA 0.172 4.512 4.340 -0.000 0.000 0.272 53 L C 0.455 177.380 176.870 0.091 0.000 1.174 53 L CA -0.075 54.847 54.840 0.137 0.000 0.869 53 L CB 0.302 42.436 42.059 0.125 0.000 1.130 53 L HN 0.472 nan 8.230 nan 0.000 0.474 54 I N 3.484 124.109 120.570 0.090 0.000 2.260 54 I HA 0.001 4.171 4.170 -0.000 0.000 0.297 54 I C 1.315 177.466 176.117 0.056 0.000 1.143 54 I CA -0.078 61.254 61.300 0.054 0.000 1.271 54 I CB 0.681 38.703 38.000 0.037 0.000 1.461 54 I HN 0.716 nan 8.210 nan 0.000 0.530 55 T N 2.616 117.199 114.554 0.048 0.000 2.849 55 T HA -0.110 4.240 4.350 -0.000 0.000 0.270 55 T C 0.808 175.528 174.700 0.034 0.000 1.066 55 T CA 1.450 63.575 62.100 0.042 0.000 1.130 55 T CB -0.074 68.816 68.868 0.036 0.000 0.864 55 T HN 0.751 nan 8.240 nan 0.000 0.481 56 S N -1.353 114.365 115.700 0.029 0.000 2.615 56 S HA 0.358 4.828 4.470 -0.000 0.000 0.268 56 S C -0.167 174.444 174.600 0.017 0.000 1.146 56 S CA -0.967 57.247 58.200 0.023 0.000 0.818 56 S CB 1.156 64.367 63.200 0.019 0.000 1.111 56 S HN -0.187 nan 8.310 nan 0.000 0.465 57 K N 0.822 121.231 120.400 0.014 0.000 2.442 57 K HA 0.165 4.485 4.320 -0.000 0.000 0.198 57 K C 1.612 178.216 176.600 0.006 0.000 1.042 57 K CA 0.621 56.913 56.287 0.009 0.000 0.958 57 K CB -0.752 31.753 32.500 0.008 0.000 0.766 57 K HN 0.623 nan 8.250 nan 0.000 0.474 58 L N 0.356 121.584 121.223 0.008 0.000 2.201 58 L HA -0.106 4.234 4.340 -0.000 0.000 0.212 58 L C 0.432 177.304 176.870 0.004 0.000 1.105 58 L CA 0.112 54.955 54.840 0.006 0.000 0.775 58 L CB -0.317 41.747 42.059 0.008 0.000 0.913 58 L HN 0.004 nan 8.230 nan 0.000 0.440 59 L N 0.785 122.011 121.223 0.006 0.000 2.562 59 L HA -0.007 4.333 4.340 -0.000 0.000 0.271 59 L C 0.120 176.988 176.870 -0.004 0.000 1.167 59 L CA 0.514 55.356 54.840 0.003 0.000 0.917 59 L CB 0.202 42.264 42.059 0.006 0.000 1.187 59 L HN -0.202 nan 8.230 nan 0.000 0.482 60 V N 7.063 126.974 119.914 -0.006 0.000 2.493 60 V HA 0.051 4.171 4.120 -0.000 0.000 0.292 60 V C -1.734 174.349 176.094 -0.019 0.000 1.016 60 V CA -1.178 61.115 62.300 -0.012 0.000 1.097 60 V CB -0.012 31.804 31.823 -0.012 0.000 0.947 60 V HN 0.673 nan 8.190 nan 0.000 0.479 61 P HA 0.094 nan 4.420 nan 0.000 0.268 61 P C 0.362 177.639 177.300 -0.039 0.000 1.205 61 P CA 0.146 63.226 63.100 -0.034 0.000 0.771 61 P CB 0.323 32.002 31.700 -0.036 0.000 0.858 62 Q N -0.149 119.623 119.800 -0.047 0.000 2.305 62 Q HA -0.243 4.097 4.340 -0.000 0.000 0.203 62 Q C 0.993 176.957 176.000 -0.060 0.000 0.663 62 Q CA 1.364 57.134 55.803 -0.055 0.000 1.389 62 Q CB -1.401 27.304 28.738 -0.055 0.000 1.566 62 Q HN 0.539 nan 8.270 nan 0.000 0.755 63 K N 0.616 120.989 120.400 -0.045 0.000 2.121 63 K HA 0.133 4.452 4.320 -0.000 0.000 0.203 63 K C 0.787 177.365 176.600 -0.037 0.000 1.041 63 K CA 0.372 56.633 56.287 -0.043 0.000 0.969 63 K CB 0.034 32.517 32.500 -0.029 0.000 0.799 63 K HN 0.271 nan 8.250 nan 0.000 0.456 64 N N 2.853 121.541 118.700 -0.019 0.000 2.971 64 N HA 0.022 4.762 4.740 -0.000 0.000 0.294 64 N C -0.481 175.028 175.510 -0.002 0.000 1.210 64 N CA 0.079 53.127 53.050 -0.004 0.000 1.157 64 N CB 0.280 38.774 38.487 0.012 0.000 1.450 64 N HN -0.142 nan 8.380 nan 0.000 0.527 65 V N 1.756 121.656 119.914 -0.023 0.000 2.694 65 V HA -0.077 4.043 4.120 -0.000 0.000 0.306 65 V C 1.488 177.601 176.094 0.033 0.000 1.054 65 V CA 0.511 62.801 62.300 -0.017 0.000 1.161 65 V CB 0.893 32.654 31.823 -0.103 0.000 0.916 65 V HN 0.441 nan 8.190 nan 0.000 0.490 66 K N 3.439 123.874 120.400 0.058 0.000 2.225 66 K HA 0.337 4.657 4.320 -0.000 0.000 0.204 66 K C 0.500 177.075 176.600 -0.042 0.000 1.047 66 K CA 0.151 56.440 56.287 0.002 0.000 0.970 66 K CB 0.217 32.701 32.500 -0.027 0.000 0.939 66 K HN 0.495 nan 8.250 nan 0.000 0.472 67 I N 3.048 123.662 120.570 0.073 0.000 2.683 67 I HA -0.107 4.063 4.170 -0.000 0.000 0.286 67 I C 0.114 176.292 176.117 0.101 0.000 1.175 67 I CA 0.627 61.937 61.300 0.017 0.000 1.429 67 I CB 0.262 38.276 38.000 0.024 0.000 1.371 67 I HN 0.207 nan 8.210 nan 0.000 0.569 68 Q N 4.657 124.406 119.800 -0.086 0.000 2.348 68 Q HA 0.598 4.938 4.340 -0.000 0.000 0.271 68 Q C -1.034 174.796 176.000 -0.284 0.000 1.067 68 Q CA -0.803 54.964 55.803 -0.059 0.000 0.839 68 Q CB 3.364 32.101 28.738 -0.002 0.000 1.354 68 Q HN 0.521 nan 8.270 nan 0.000 0.447 69 V N 2.006 121.754 119.914 -0.277 0.000 2.547 69 V HA 0.520 4.640 4.120 -0.000 0.000 0.299 69 V C -1.047 174.876 176.094 -0.284 0.000 1.040 69 V CA -0.492 61.515 62.300 -0.488 0.000 0.913 69 V CB 1.804 33.377 31.823 -0.418 0.000 0.992 69 V HN 0.547 nan 8.190 nan 0.000 0.449 70 V N 6.679 126.378 119.914 -0.358 0.000 2.409 70 V HA 0.479 4.599 4.120 -0.000 0.000 0.291 70 V C 0.291 176.209 176.094 -0.294 0.000 1.020 70 V CA 0.609 62.725 62.300 -0.307 0.000 0.848 70 V CB 0.657 32.215 31.823 -0.442 0.000 0.990 70 V HN 1.230 nan 8.190 nan 0.000 0.430 71 D N 3.738 124.054 120.400 -0.141 0.000 4.230 71 D HA -0.261 4.379 4.640 -0.000 0.000 0.136 71 D C 1.230 177.534 176.300 0.007 0.000 0.802 71 D CA 2.136 56.117 54.000 -0.032 0.000 1.112 71 D CB -0.337 40.492 40.800 0.049 0.000 0.557 71 D HN 0.580 nan 8.370 nan 0.000 0.557 72 R N -1.946 118.622 120.500 0.113 0.000 2.582 72 R HA 0.212 4.552 4.340 -0.000 0.000 0.285 72 R C 0.645 177.052 176.300 0.177 0.000 0.940 72 R CA 0.654 56.824 56.100 0.116 0.000 1.072 72 R CB 0.467 30.823 30.300 0.093 0.000 1.527 72 R HN 0.572 nan 8.270 nan 0.000 0.538 73 H N -1.542 117.496 119.070 -0.052 0.000 3.058 73 H HA 0.355 4.911 4.556 -0.000 0.000 0.266 73 H C 0.199 175.512 175.328 -0.025 0.000 1.135 73 H CA -0.217 55.824 56.048 -0.012 0.000 1.174 73 H CB 0.526 30.276 29.762 -0.020 0.000 1.581 73 H HN -0.014 nan 8.280 nan 0.000 0.553 74 I N 1.419 121.672 120.570 -0.529 0.000 2.493 74 I HA 0.536 4.706 4.170 -0.000 0.000 0.298 74 I C 0.224 176.057 176.117 -0.473 0.000 0.998 74 I CA -1.021 59.968 61.300 -0.519 0.000 1.137 74 I CB 2.279 39.741 38.000 -0.897 0.000 1.310 74 I HN 0.213 nan 8.210 nan 0.000 0.445 75 G N 4.117 112.692 108.800 -0.376 0.000 2.513 75 G HA2 0.604 4.564 3.960 -0.000 0.000 0.317 75 G HA3 0.604 4.564 3.960 -0.000 0.000 0.317 75 G C -1.435 173.055 174.900 -0.684 0.000 1.277 75 G CA -0.253 44.406 45.100 -0.735 0.000 0.955 75 G HN 0.646 nan 8.290 nan 0.000 0.484 76 C N 0.930 119.915 119.300 -0.524 0.000 2.498 76 C HA 0.811 5.271 4.460 -0.000 0.000 0.316 76 C C -0.167 174.663 174.990 -0.267 0.000 1.209 76 C CA -0.680 58.203 59.018 -0.225 0.000 1.518 76 C CB 0.932 28.660 27.740 -0.019 0.000 2.147 76 C HN 0.631 nan 8.230 nan 0.000 0.483 77 V N 4.393 124.224 119.914 -0.139 0.000 2.888 77 V HA 0.853 4.973 4.120 -0.000 0.000 0.309 77 V C -1.802 174.262 176.094 -0.050 0.000 1.114 77 V CA -0.323 61.847 62.300 -0.217 0.000 0.940 77 V CB 2.088 33.892 31.823 -0.033 0.000 1.021 77 V HN 0.924 nan 8.190 nan 0.000 0.426 78 Y N 1.958 122.312 120.300 0.090 0.000 2.597 78 Y HA 0.862 5.412 4.550 -0.000 0.000 0.340 78 Y C -0.525 175.427 175.900 0.087 0.000 1.097 78 Y CA -1.312 56.843 58.100 0.091 0.000 1.037 78 Y CB 1.585 40.093 38.460 0.079 0.000 1.305 78 Y HN 0.385 nan 8.280 nan 0.000 0.463 79 S N 0.731 116.613 115.700 0.304 0.000 2.500 79 S HA 0.879 5.349 4.470 -0.000 0.000 0.301 79 S C 0.194 174.914 174.600 0.201 0.000 1.092 79 S CA -0.016 58.312 58.200 0.213 0.000 1.030 79 S CB 1.312 64.596 63.200 0.139 0.000 1.031 79 S HN 1.585 nan 8.310 nan 0.000 0.483 80 G N 1.579 110.482 108.800 0.173 0.000 2.250 80 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.189 80 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.189 80 G C -1.412 173.562 174.900 0.123 0.000 1.298 80 G CA -1.079 44.099 45.100 0.131 0.000 1.246 80 G HN 0.639 nan 8.290 nan 0.000 0.513 81 L N 2.747 124.024 121.223 0.089 0.000 2.462 81 L HA 0.179 4.519 4.340 -0.000 0.000 0.283 81 L C 2.095 179.003 176.870 0.062 0.000 1.166 81 L CA -0.841 54.039 54.840 0.066 0.000 0.964 81 L CB 0.061 42.141 42.059 0.035 0.000 1.294 81 L HN 0.426 nan 8.230 nan 0.000 0.449 82 I N 3.596 124.243 120.570 0.127 0.000 2.103 82 I HA -0.243 3.927 4.170 -0.000 0.000 0.241 82 I C -0.018 176.148 176.117 0.082 0.000 1.036 82 I CA 1.880 63.298 61.300 0.197 0.000 1.300 82 I CB -2.148 35.985 38.000 0.220 0.000 1.010 82 I HN 0.431 nan 8.210 nan 0.000 0.406 83 P HA -0.151 nan 4.420 nan 0.000 0.216 83 P C 1.161 178.484 177.300 0.037 0.000 1.154 83 P CA 1.687 64.819 63.100 0.053 0.000 0.865 83 P CB -0.035 31.686 31.700 0.035 0.000 0.789 84 D N -1.302 119.103 120.400 0.009 0.000 2.178 84 D HA -0.084 4.556 4.640 -0.000 0.000 0.202 84 D C 2.216 178.527 176.300 0.017 0.000 0.974 84 D CA 1.512 55.557 54.000 0.076 0.000 0.841 84 D CB -1.117 39.733 40.800 0.082 0.000 0.953 84 D HN 0.126 nan 8.370 nan 0.000 0.478 85 G N 0.628 109.207 108.800 -0.368 0.000 2.433 85 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.216 85 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.216 85 G C 1.694 176.183 174.900 -0.685 0.000 1.186 85 G CA 0.505 44.842 45.100 -1.272 0.000 0.779 85 G HN 0.205 nan 8.290 nan 0.000 0.543 86 R N -0.680 119.715 120.500 -0.175 0.000 2.080 86 R HA -0.115 4.225 4.340 -0.000 0.000 0.236 86 R C 2.349 178.691 176.300 0.070 0.000 1.137 86 R CA 1.553 57.701 56.100 0.081 0.000 0.943 86 R CB -0.717 29.664 30.300 0.136 0.000 0.846 86 R HN 0.562 nan 8.270 nan 0.000 0.431 87 H N 0.823 119.912 119.070 0.032 0.000 2.321 87 H HA -0.199 4.357 4.556 -0.000 0.000 0.295 87 H C 1.893 177.290 175.328 0.115 0.000 1.102 87 H CA 2.072 58.187 56.048 0.111 0.000 1.266 87 H CB -0.244 29.634 29.762 0.194 0.000 1.363 87 H HN 0.096 nan 8.280 nan 0.000 0.492 88 L N -0.231 121.030 121.223 0.064 0.000 2.017 88 L HA -0.123 4.217 4.340 -0.000 0.000 0.208 88 L C 2.456 179.202 176.870 -0.206 0.000 1.073 88 L CA 1.492 56.226 54.840 -0.178 0.000 0.745 88 L CB -0.864 40.945 42.059 -0.417 0.000 0.894 88 L HN 0.278 nan 8.230 nan 0.000 0.432 89 V N 0.209 120.057 119.914 -0.109 0.000 2.332 89 V HA -0.338 3.782 4.120 -0.000 0.000 0.248 89 V C 2.258 178.304 176.094 -0.079 0.000 1.055 89 V CA 2.188 64.459 62.300 -0.049 0.000 1.038 89 V CB -0.984 30.876 31.823 0.062 0.000 0.651 89 V HN 0.578 nan 8.190 nan 0.000 0.450 90 N N 0.010 118.654 118.700 -0.093 0.000 2.069 90 N HA -0.272 4.468 4.740 -0.000 0.000 0.191 90 N C 2.033 177.436 175.510 -0.179 0.000 1.031 90 N CA 1.515 54.499 53.050 -0.109 0.000 0.852 90 N CB -0.236 38.187 38.487 -0.107 0.000 1.018 90 N HN 0.277 nan 8.380 nan 0.000 0.423 91 R N 1.047 121.366 120.500 -0.301 0.000 2.105 91 R HA -0.049 4.291 4.340 -0.000 0.000 0.239 91 R C 2.103 178.201 176.300 -0.337 0.000 1.135 91 R CA 1.675 57.514 56.100 -0.435 0.000 0.967 91 R CB -0.974 28.838 30.300 -0.813 0.000 0.861 91 R HN 0.258 nan 8.270 nan 0.000 0.442 92 G N -0.073 108.571 108.800 -0.259 0.000 2.418 92 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.217 92 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.217 92 G C 1.415 176.363 174.900 0.079 0.000 1.158 92 G CA 0.736 45.776 45.100 -0.101 0.000 0.771 92 G HN 0.345 nan 8.290 nan 0.000 0.545 93 R N 0.535 121.030 120.500 -0.008 0.000 2.073 93 R HA -0.041 4.299 4.340 -0.000 0.000 0.234 93 R C 2.613 178.901 176.300 -0.020 0.000 1.134 93 R CA 1.603 57.692 56.100 -0.018 0.000 0.952 93 R CB -0.310 29.968 30.300 -0.038 0.000 0.850 93 R HN 0.502 nan 8.270 nan 0.000 0.433 94 E N 0.355 120.520 120.200 -0.059 0.000 2.051 94 E HA -0.228 4.122 4.350 -0.000 0.000 0.192 94 E C 1.930 178.510 176.600 -0.033 0.000 0.991 94 E CA 1.038 57.405 56.400 -0.056 0.000 0.799 94 E CB -0.063 29.579 29.700 -0.096 0.000 0.748 94 E HN 0.220 nan 8.360 nan 0.000 0.449 95 E N 1.145 121.310 120.200 -0.059 0.000 2.070 95 E HA -0.207 4.143 4.350 -0.000 0.000 0.197 95 E C 1.943 178.597 176.600 0.089 0.000 1.004 95 E CA 1.592 57.977 56.400 -0.025 0.000 0.805 95 E CB -0.290 29.338 29.700 -0.120 0.000 0.744 95 E HN 0.271 nan 8.360 nan 0.000 0.451 96 A N 0.519 123.409 122.820 0.115 0.000 1.902 96 A HA -0.059 4.261 4.320 -0.000 0.000 0.217 96 A C 2.419 180.095 177.584 0.153 0.000 1.181 96 A CA 2.151 54.267 52.037 0.132 0.000 0.623 96 A CB -1.026 17.994 19.000 0.033 0.000 0.818 96 A HN 0.366 nan 8.150 nan 0.000 0.443 97 A N -0.082 122.788 122.820 0.084 0.000 1.883 97 A HA -0.142 4.178 4.320 -0.000 0.000 0.217 97 A C 2.549 180.170 177.584 0.061 0.000 1.186 97 A CA 2.491 54.565 52.037 0.061 0.000 0.624 97 A CB -1.114 17.898 19.000 0.020 0.000 0.822 97 A HN 0.918 nan 8.150 nan 0.000 0.444 98 S N -1.173 114.559 115.700 0.054 0.000 2.359 98 S HA -0.235 4.235 4.470 -0.000 0.000 0.224 98 S C 1.866 176.481 174.600 0.024 0.000 1.035 98 S CA 1.811 60.022 58.200 0.019 0.000 1.018 98 S CB -0.674 62.538 63.200 0.020 0.000 0.876 98 S HN 0.581 nan 8.310 nan 0.000 0.448 99 F N 2.402 122.348 119.950 -0.007 0.000 2.046 99 F HA -0.067 4.460 4.527 -0.000 0.000 0.297 99 F C 2.518 178.339 175.800 0.034 0.000 1.123 99 F CA 2.356 60.391 58.000 0.059 0.000 1.199 99 F CB -0.616 38.480 39.000 0.159 0.000 0.972 99 F HN 0.226 nan 8.300 nan 0.000 0.474 100 K N 0.644 121.224 120.400 0.300 0.000 2.020 100 K HA -0.318 4.002 4.320 -0.000 0.000 0.212 100 K C 2.351 178.934 176.600 -0.028 0.000 1.050 100 K CA 2.110 58.493 56.287 0.160 0.000 0.929 100 K CB -0.427 32.164 32.500 0.151 0.000 0.714 100 K HN 0.283 nan 8.250 nan 0.000 0.443 101 K N 0.340 120.709 120.400 -0.052 0.000 2.127 101 K HA -0.208 4.112 4.320 -0.000 0.000 0.208 101 K C 2.080 178.567 176.600 -0.188 0.000 1.047 101 K CA 1.692 57.920 56.287 -0.098 0.000 0.927 101 K CB -0.114 32.335 32.500 -0.085 0.000 0.716 101 K HN 0.183 nan 8.250 nan 0.000 0.450 102 L N -0.514 120.493 121.223 -0.361 0.000 2.253 102 L HA 0.040 4.380 4.340 -0.000 0.000 0.205 102 L C 1.095 177.644 176.870 -0.535 0.000 1.078 102 L CA 1.267 55.784 54.840 -0.538 0.000 0.805 102 L CB -0.020 41.519 42.059 -0.867 0.000 0.963 102 L HN 0.150 nan 8.230 nan 0.000 0.459 103 Y N -0.848 119.265 120.300 -0.312 0.000 2.458 103 Y HA 0.238 4.788 4.550 -0.000 0.000 0.256 103 Y C 1.761 177.561 175.900 -0.165 0.000 1.159 103 Y CA -0.009 57.907 58.100 -0.306 0.000 1.261 103 Y CB -0.058 38.047 38.460 -0.592 0.000 1.119 103 Y HN 0.161 nan 8.280 nan 0.000 0.524 104 K N -0.121 120.270 120.400 -0.015 0.000 7.382 104 K HA -0.287 4.033 4.320 -0.000 0.000 0.476 104 K C 0.622 177.260 176.600 0.064 0.000 0.371 104 K CA 2.032 58.329 56.287 0.017 0.000 1.942 104 K CB -1.767 30.741 32.500 0.014 0.000 0.717 104 K HN 0.326 nan 8.250 nan 0.000 0.835 105 T N 3.299 117.916 114.554 0.104 0.000 2.928 105 T HA 0.260 4.610 4.350 -0.000 0.000 0.305 105 T C -2.506 172.332 174.700 0.229 0.000 1.035 105 T CA -1.063 61.118 62.100 0.136 0.000 1.145 105 T CB 0.565 69.526 68.868 0.155 0.000 0.963 105 T HN 0.285 nan 8.240 nan 0.000 0.545 106 P HA 0.125 nan 4.420 nan 0.000 0.267 106 P C 0.468 177.822 177.300 0.090 0.000 1.205 106 P CA -0.379 62.735 63.100 0.022 0.000 0.765 106 P CB 0.258 31.767 31.700 -0.318 0.000 0.828 107 I N 5.572 126.214 120.570 0.120 0.000 2.996 107 I HA -0.091 4.079 4.170 -0.000 0.000 0.310 107 I C -1.999 174.034 176.117 -0.140 0.000 1.225 107 I CA -1.110 59.968 61.300 -0.369 0.000 1.442 107 I CB 0.096 37.807 38.000 -0.482 0.000 1.334 107 I HN 0.261 nan 8.210 nan 0.000 0.550 108 P HA 0.024 nan 4.420 nan 0.000 0.271 108 P C 0.841 178.069 177.300 -0.119 0.000 1.216 108 P CA -0.336 62.703 63.100 -0.102 0.000 0.771 108 P CB 0.519 32.158 31.700 -0.101 0.000 0.864 109 I N 4.952 125.471 120.570 -0.086 0.000 2.145 109 I HA -0.208 3.962 4.170 -0.000 0.000 0.244 109 I C -0.742 175.321 176.117 -0.091 0.000 1.075 109 I CA 2.286 63.563 61.300 -0.038 0.000 1.332 109 I CB -2.891 35.130 38.000 0.034 0.000 1.033 109 I HN 0.378 nan 8.210 nan 0.000 0.410 110 P HA -0.123 nan 4.420 nan 0.000 0.214 110 P C 1.821 179.018 177.300 -0.171 0.000 1.163 110 P CA 2.255 65.269 63.100 -0.144 0.000 0.883 110 P CB -0.071 31.619 31.700 -0.017 0.000 0.788 111 A N -1.117 121.619 122.820 -0.140 0.000 1.917 111 A HA -0.240 4.080 4.320 -0.000 0.000 0.219 111 A C 2.155 179.627 177.584 -0.186 0.000 1.182 111 A CA 1.692 53.635 52.037 -0.155 0.000 0.633 111 A CB -1.928 16.925 19.000 -0.244 0.000 0.819 111 A HN 0.172 nan 8.150 nan 0.000 0.448 112 F N 0.933 120.667 119.950 -0.359 0.000 2.134 112 F HA -0.029 4.498 4.527 -0.000 0.000 0.299 112 F C 2.476 178.008 175.800 -0.446 0.000 1.097 112 F CA 0.952 58.725 58.000 -0.377 0.000 1.264 112 F CB -0.543 38.247 39.000 -0.350 0.000 1.001 112 F HN 0.269 nan 8.300 nan 0.000 0.479 113 A N 0.119 122.687 122.820 -0.421 0.000 1.849 113 A HA -0.321 3.999 4.320 -0.000 0.000 0.217 113 A C 1.965 179.028 177.584 -0.869 0.000 1.202 113 A CA 2.258 53.862 52.037 -0.721 0.000 0.629 113 A CB -1.496 16.837 19.000 -1.112 0.000 0.834 113 A HN 0.486 nan 8.150 nan 0.000 0.447 114 D N -1.519 118.560 120.400 -0.535 0.000 2.263 114 D HA -0.136 4.503 4.640 -0.000 0.000 0.208 114 D C 2.112 178.269 176.300 -0.237 0.000 0.971 114 D CA 0.835 54.701 54.000 -0.223 0.000 0.867 114 D CB 0.023 40.836 40.800 0.022 0.000 0.929 114 D HN 0.182 nan 8.370 nan 0.000 0.492 115 R N -0.144 120.145 120.500 -0.352 0.000 2.073 115 R HA -0.035 4.305 4.340 -0.000 0.000 0.234 115 R C 2.393 178.454 176.300 -0.399 0.000 1.134 115 R CA 0.692 56.599 56.100 -0.321 0.000 0.952 115 R CB -0.846 29.245 30.300 -0.348 0.000 0.850 115 R HN 0.361 nan 8.270 nan 0.000 0.433 116 L N -0.706 120.108 121.223 -0.681 0.000 2.109 116 L HA -0.038 4.302 4.340 -0.000 0.000 0.207 116 L C 2.476 179.147 176.870 -0.331 0.000 1.086 116 L CA 1.254 55.729 54.840 -0.607 0.000 0.760 116 L CB -0.877 40.616 42.059 -0.942 0.000 0.910 116 L HN 0.298 nan 8.230 nan 0.000 0.437 117 G N -0.547 108.064 108.800 -0.315 0.000 2.446 117 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.217 117 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.217 117 G C 1.500 176.421 174.900 0.035 0.000 1.168 117 G CA 0.283 45.366 45.100 -0.030 0.000 0.771 117 G HN 0.294 nan 8.290 nan 0.000 0.551 118 Q N -0.653 119.164 119.800 0.028 0.000 2.119 118 Q HA -0.106 4.234 4.340 -0.000 0.000 0.201 118 Q C 2.213 178.288 176.000 0.125 0.000 0.972 118 Q CA 0.986 56.829 55.803 0.068 0.000 0.847 118 Q CB -0.455 28.319 28.738 0.060 0.000 0.903 118 Q HN 0.634 nan 8.270 nan 0.000 0.433 119 Y N 1.562 121.837 120.300 -0.041 0.000 2.114 119 Y HA -0.209 4.341 4.550 -0.000 0.000 0.284 119 Y C 2.295 178.268 175.900 0.122 0.000 1.143 119 Y CA 1.023 59.140 58.100 0.028 0.000 1.135 119 Y CB -0.446 37.955 38.460 -0.098 0.000 0.980 119 Y HN -0.173 nan 8.280 nan 0.000 0.499 120 V N 0.939 120.813 119.914 -0.066 0.000 2.287 120 V HA -0.325 3.795 4.120 -0.000 0.000 0.248 120 V C 2.507 178.641 176.094 0.066 0.000 1.053 120 V CA 2.313 64.546 62.300 -0.111 0.000 1.027 120 V CB -0.843 30.872 31.823 -0.181 0.000 0.646 120 V HN 0.445 nan 8.190 nan 0.000 0.447 121 Q N 0.248 120.078 119.800 0.050 0.000 2.234 121 Q HA -0.215 4.125 4.340 -0.000 0.000 0.206 121 Q C 2.209 178.235 176.000 0.044 0.000 0.980 121 Q CA 2.010 57.837 55.803 0.039 0.000 0.869 121 Q CB -0.330 28.420 28.738 0.021 0.000 0.912 121 Q HN 0.635 nan 8.270 nan 0.000 0.436 122 A N -0.048 122.835 122.820 0.106 0.000 2.019 122 A HA -0.175 4.145 4.320 -0.000 0.000 0.219 122 A C 1.093 178.724 177.584 0.078 0.000 1.164 122 A CA 1.501 53.603 52.037 0.108 0.000 0.644 122 A CB -0.685 18.430 19.000 0.191 0.000 0.805 122 A HN 0.464 nan 8.150 nan 0.000 0.449 123 H N -0.506 118.546 119.070 -0.030 0.000 2.555 123 H HA 0.168 4.724 4.556 -0.000 0.000 0.283 123 H C 1.402 176.691 175.328 -0.066 0.000 1.037 123 H CA 1.121 57.147 56.048 -0.036 0.000 1.169 123 H CB -0.053 29.663 29.762 -0.077 0.000 1.375 123 H HN 0.582 nan 8.280 nan 0.000 0.582 124 T N -3.386 111.155 114.554 -0.022 0.000 3.091 124 T HA 0.196 4.546 4.350 -0.000 0.000 0.277 124 T C 1.227 175.790 174.700 -0.228 0.000 0.996 124 T CA -0.135 61.906 62.100 -0.098 0.000 0.897 124 T CB -0.134 68.685 68.868 -0.081 0.000 1.109 124 T HN 0.219 nan 8.240 nan 0.000 0.534 125 L N -0.486 120.527 121.223 -0.350 0.000 2.515 125 L HA 0.459 4.799 4.340 -0.000 0.000 0.223 125 L C -0.355 176.053 176.870 -0.770 0.000 1.079 125 L CA -0.003 54.447 54.840 -0.651 0.000 0.857 125 L CB 0.256 41.729 42.059 -0.976 0.000 1.050 125 L HN 0.271 nan 8.230 nan 0.000 0.476 126 Y N -1.373 118.865 120.300 -0.103 0.000 2.536 126 Y HA 0.183 4.733 4.550 -0.000 0.000 0.347 126 Y C 0.860 176.707 175.900 -0.089 0.000 1.000 126 Y CA -1.405 56.638 58.100 -0.094 0.000 1.051 126 Y CB 0.679 39.077 38.460 -0.103 0.000 1.259 126 Y HN -0.036 nan 8.280 nan 0.000 0.468 127 N N -1.126 117.626 118.700 0.087 0.000 2.461 127 N HA -0.074 4.666 4.740 -0.000 0.000 0.188 127 N C 0.592 176.114 175.510 0.020 0.000 1.134 127 N CA 0.657 53.724 53.050 0.029 0.000 0.878 127 N CB 0.109 38.607 38.487 0.017 0.000 0.972 127 N HN 0.495 nan 8.380 nan 0.000 0.456 128 S N -0.225 115.493 115.700 0.031 0.000 2.593 128 S HA 0.126 4.596 4.470 -0.000 0.000 0.217 128 S C 0.606 175.177 174.600 -0.048 0.000 0.966 128 S CA -0.205 57.982 58.200 -0.022 0.000 0.914 128 S CB -0.362 62.803 63.200 -0.058 0.000 0.776 128 S HN 0.284 nan 8.310 nan 0.000 0.523 129 V N -1.451 118.444 119.914 -0.033 0.000 3.078 129 V HA 0.692 4.812 4.120 -0.000 0.000 0.311 129 V C -0.610 175.453 176.094 -0.053 0.000 1.138 129 V CA -1.554 60.701 62.300 -0.076 0.000 1.007 129 V CB 1.813 33.541 31.823 -0.159 0.000 1.045 129 V HN 0.295 nan 8.190 nan 0.000 0.432 130 R N 2.000 122.455 120.500 -0.074 0.000 2.532 130 R HA 0.686 5.026 4.340 -0.000 0.000 0.295 130 R C -2.737 173.505 176.300 -0.097 0.000 0.968 130 R CA -1.709 54.347 56.100 -0.073 0.000 0.916 130 R CB 1.954 32.197 30.300 -0.094 0.000 1.124 130 R HN 0.621 nan 8.270 nan 0.000 0.463 131 P HA 0.059 nan 4.420 nan 0.000 0.273 131 P C -0.965 176.252 177.300 -0.139 0.000 1.250 131 P CA -0.113 62.966 63.100 -0.035 0.000 0.793 131 P CB 0.353 32.066 31.700 0.023 0.000 1.011 132 F N -0.027 119.874 119.950 -0.083 0.000 2.495 132 F HA 0.284 4.811 4.527 -0.000 0.000 0.365 132 F C 1.774 177.547 175.800 -0.045 0.000 1.090 132 F CA 0.543 58.483 58.000 -0.100 0.000 1.235 132 F CB 0.074 38.985 39.000 -0.148 0.000 1.119 132 F HN 0.279 nan 8.300 nan 0.000 0.562 133 G N 3.161 112.022 108.800 0.103 0.000 3.530 133 G HA2 0.436 4.396 3.960 -0.000 0.000 0.269 133 G HA3 0.436 4.396 3.960 -0.000 0.000 0.269 133 G C -0.779 174.181 174.900 0.100 0.000 1.314 133 G CA 0.000 45.151 45.100 0.084 0.000 1.441 133 G HN 0.571 nan 8.290 nan 0.000 0.595 134 V N -4.124 115.864 119.914 0.124 0.000 3.120 134 V HA 0.824 4.944 4.120 -0.000 0.000 0.303 134 V C -0.604 175.555 176.094 0.109 0.000 1.238 134 V CA -1.066 61.295 62.300 0.102 0.000 1.008 134 V CB 1.739 33.569 31.823 0.012 0.000 1.064 134 V HN -0.020 nan 8.190 nan 0.000 0.434 135 S N 0.905 116.689 115.700 0.140 0.000 2.503 135 S HA 0.840 5.310 4.470 -0.000 0.000 0.301 135 S C -0.330 174.389 174.600 0.199 0.000 1.087 135 S CA -0.393 57.893 58.200 0.143 0.000 1.042 135 S CB 1.809 65.084 63.200 0.126 0.000 1.043 135 S HN 1.004 nan 8.310 nan 0.000 0.489 136 T N 3.189 117.875 114.554 0.219 0.000 2.841 136 T HA 0.517 4.867 4.350 -0.000 0.000 0.285 136 T C -0.534 174.382 174.700 0.359 0.000 0.991 136 T CA -0.353 61.937 62.100 0.318 0.000 0.966 136 T CB 0.599 69.653 68.868 0.311 0.000 0.962 136 T HN 0.432 nan 8.240 nan 0.000 0.438 137 I N 5.258 126.014 120.570 0.311 0.000 2.321 137 I HA 0.614 4.784 4.170 -0.000 0.000 0.291 137 I C -0.599 175.770 176.117 0.420 0.000 0.998 137 I CA -0.742 60.716 61.300 0.264 0.000 1.227 137 I CB 0.614 38.747 38.000 0.221 0.000 1.368 137 I HN 0.636 nan 8.210 nan 0.000 0.466 138 F N 3.894 124.070 119.950 0.377 0.000 2.686 138 F HA 0.983 5.510 4.527 -0.000 0.000 0.311 138 F C -0.242 175.875 175.800 0.529 0.000 1.128 138 F CA -0.729 57.459 58.000 0.313 0.000 0.946 138 F CB 1.528 40.631 39.000 0.172 0.000 1.336 138 F HN 0.587 nan 8.300 nan 0.000 0.457 139 G N -0.746 108.454 108.800 0.667 0.000 2.315 139 G HA2 0.652 4.612 3.960 -0.000 0.000 0.294 139 G HA3 0.652 4.612 3.960 -0.000 0.000 0.294 139 G C -1.087 174.086 174.900 0.454 0.000 1.300 139 G CA 0.030 45.469 45.100 0.565 0.000 0.843 139 G HN 2.074 nan 8.290 nan 0.000 0.527 140 G N -2.316 106.693 108.800 0.349 0.000 2.325 140 G HA2 0.617 4.577 3.960 -0.000 0.000 0.295 140 G HA3 0.617 4.577 3.960 -0.000 0.000 0.295 140 G C -1.790 173.270 174.900 0.266 0.000 1.274 140 G CA 0.312 45.564 45.100 0.253 0.000 0.857 140 G HN 1.471 nan 8.290 nan 0.000 0.499 141 V N 1.688 121.739 119.914 0.227 0.000 2.547 141 V HA 0.702 4.822 4.120 -0.000 0.000 0.299 141 V C -0.319 175.920 176.094 0.242 0.000 1.040 141 V CA 0.016 62.444 62.300 0.213 0.000 0.913 141 V CB 1.459 33.348 31.823 0.111 0.000 0.992 141 V HN 1.122 nan 8.190 nan 0.000 0.449 142 D N 2.261 122.803 120.400 0.238 0.000 2.867 142 D HA 0.215 4.855 4.640 -0.000 0.000 0.308 142 D C 0.913 177.291 176.300 0.131 0.000 1.202 142 D CA -0.764 53.339 54.000 0.171 0.000 1.035 142 D CB 0.730 41.621 40.800 0.151 0.000 1.427 142 D HN 0.221 nan 8.370 nan 0.000 0.570 143 K N -0.797 119.659 120.400 0.093 0.000 2.173 143 K HA -0.193 4.127 4.320 -0.000 0.000 0.207 143 K C -0.372 176.283 176.600 0.091 0.000 1.046 143 K CA 1.647 57.978 56.287 0.074 0.000 0.929 143 K CB -0.521 32.016 32.500 0.061 0.000 0.720 143 K HN 0.518 nan 8.250 nan 0.000 0.453 144 N N -0.384 118.404 118.700 0.147 0.000 2.696 144 N HA 0.297 5.037 4.740 -0.000 0.000 0.308 144 N C -0.226 175.370 175.510 0.144 0.000 1.915 144 N CA 0.113 53.245 53.050 0.138 0.000 0.906 144 N CB 1.334 39.904 38.487 0.137 0.000 1.284 144 N HN 0.324 nan 8.380 nan 0.000 0.488 145 G N -0.298 108.562 108.800 0.099 0.000 2.582 145 G HA2 0.295 4.255 3.960 -0.000 0.000 0.222 145 G HA3 0.295 4.255 3.960 -0.000 0.000 0.222 145 G C -1.059 173.823 174.900 -0.031 0.000 1.311 145 G CA -0.530 44.563 45.100 -0.011 0.000 0.915 145 G HN 0.689 nan 8.290 nan 0.000 0.528 146 A N -0.512 122.179 122.820 -0.215 0.000 2.294 146 A HA 0.943 5.263 4.320 -0.000 0.000 0.330 146 A C -0.419 176.865 177.584 -0.499 0.000 1.133 146 A CA 0.016 51.968 52.037 -0.140 0.000 0.836 146 A CB 1.216 20.173 19.000 -0.072 0.000 1.190 146 A HN 1.564 nan 8.150 nan 0.000 0.492 147 H N -0.769 118.350 119.070 0.081 0.000 2.954 147 H HA 0.575 5.130 4.556 -0.000 0.000 0.361 147 H C -1.358 173.994 175.328 0.039 0.000 1.122 147 H CA -0.467 55.617 56.048 0.059 0.000 1.217 147 H CB 1.442 31.355 29.762 0.251 0.000 1.776 147 H HN 0.555 nan 8.280 nan 0.000 0.533 148 L N 2.964 124.157 121.223 -0.049 0.000 2.346 148 L HA 0.581 4.921 4.340 -0.000 0.000 0.276 148 L C -1.681 175.047 176.870 -0.236 0.000 1.006 148 L CA -0.535 54.271 54.840 -0.057 0.000 0.817 148 L CB 0.696 42.709 42.059 -0.076 0.000 1.272 148 L HN 0.646 nan 8.230 nan 0.000 0.421 149 Y N 4.287 124.460 120.300 -0.212 0.000 2.534 149 Y HA 0.652 5.202 4.550 -0.000 0.000 0.345 149 Y C -0.437 175.247 175.900 -0.360 0.000 1.031 149 Y CA -0.594 57.303 58.100 -0.340 0.000 1.022 149 Y CB 2.328 40.198 38.460 -0.983 0.000 1.292 149 Y HN 0.554 nan 8.280 nan 0.000 0.459 150 M N 3.985 123.707 119.600 0.203 0.000 2.327 150 M HA 0.585 5.065 4.480 -0.000 0.000 0.298 150 M C -2.280 174.223 176.300 0.339 0.000 1.065 150 M CA -1.012 54.379 55.300 0.152 0.000 0.916 150 M CB 1.508 34.029 32.600 -0.132 0.000 1.630 150 M HN 0.654 nan 8.290 nan 0.000 0.442 151 L N 4.800 126.215 121.223 0.320 0.000 2.333 151 L HA 0.578 4.918 4.340 -0.000 0.000 0.280 151 L C -0.890 176.088 176.870 0.179 0.000 1.004 151 L CA -0.024 54.988 54.840 0.286 0.000 0.820 151 L CB 1.465 43.678 42.059 0.257 0.000 1.247 151 L HN 0.603 nan 8.230 nan 0.000 0.416 152 E N 5.179 125.471 120.200 0.153 0.000 2.248 152 E HA 0.355 4.705 4.350 -0.000 0.000 0.272 152 E C -2.080 174.572 176.600 0.087 0.000 1.008 152 E CA -2.137 54.333 56.400 0.117 0.000 0.856 152 E CB 0.865 30.636 29.700 0.118 0.000 1.120 152 E HN 0.401 nan 8.360 nan 0.000 0.397 153 P HA -0.188 nan 4.420 nan 0.000 0.219 153 P C 1.255 178.602 177.300 0.079 0.000 1.144 153 P CA 1.630 64.792 63.100 0.103 0.000 0.806 153 P CB 0.196 31.958 31.700 0.103 0.000 0.771 154 S N -2.180 113.553 115.700 0.056 0.000 2.515 154 S HA 0.108 4.578 4.470 -0.000 0.000 0.231 154 S C 1.760 176.374 174.600 0.023 0.000 0.987 154 S CA 0.916 59.133 58.200 0.029 0.000 0.936 154 S CB -1.141 62.072 63.200 0.021 0.000 0.766 154 S HN 0.292 nan 8.310 nan 0.000 0.528 155 G N 0.386 109.208 108.800 0.037 0.000 2.176 155 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.232 155 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.232 155 G C 0.143 175.066 174.900 0.039 0.000 0.986 155 G CA 0.191 45.314 45.100 0.037 0.000 0.643 155 G HN 0.907 nan 8.290 nan 0.000 0.522 156 S N 0.330 116.025 115.700 -0.008 0.000 2.580 156 S HA 0.705 5.175 4.470 -0.000 0.000 0.274 156 S C -0.228 174.332 174.600 -0.066 0.000 1.329 156 S CA 0.478 58.589 58.200 -0.150 0.000 1.036 156 S CB 0.483 63.626 63.200 -0.096 0.000 0.919 156 S HN 1.682 nan 8.310 nan 0.000 0.515 157 Y N 0.923 120.974 120.300 -0.415 0.000 2.565 157 Y HA 0.741 5.291 4.550 -0.000 0.000 0.330 157 Y C -1.908 173.704 175.900 -0.481 0.000 1.150 157 Y CA -1.740 56.237 58.100 -0.206 0.000 1.055 157 Y CB 0.142 38.621 38.460 0.031 0.000 1.337 157 Y HN 0.687 nan 8.280 nan 0.000 0.457 158 W N 0.856 122.419 121.300 0.439 0.000 3.042 158 W HA 0.715 5.375 4.660 -0.000 0.000 0.342 158 W C -0.183 176.346 176.519 0.018 0.000 1.240 158 W CA -1.459 55.958 57.345 0.120 0.000 1.166 158 W CB 2.154 31.461 29.460 -0.254 0.000 1.469 158 W HN 0.966 nan 8.180 nan 0.000 0.579 159 G N 0.812 109.624 108.800 0.020 0.000 2.353 159 G HA2 0.526 4.486 3.960 -0.000 0.000 0.284 159 G HA3 0.526 4.486 3.960 -0.000 0.000 0.284 159 G C -1.800 172.896 174.900 -0.339 0.000 1.172 159 G CA -0.031 44.835 45.100 -0.389 0.000 0.854 159 G HN 0.329 nan 8.290 nan 0.000 0.485 160 Y N 0.263 120.458 120.300 -0.176 0.000 2.562 160 Y HA 0.392 4.942 4.550 -0.000 0.000 0.343 160 Y C 1.356 177.189 175.900 -0.112 0.000 1.025 160 Y CA -1.037 57.008 58.100 -0.091 0.000 1.082 160 Y CB 2.612 41.046 38.460 -0.043 0.000 1.264 160 Y HN 0.495 nan 8.280 nan 0.000 0.478 161 K N 0.825 121.279 120.400 0.090 0.000 2.211 161 K HA 0.299 4.619 4.320 -0.000 0.000 0.201 161 K C 0.431 177.044 176.600 0.022 0.000 1.052 161 K CA 0.693 56.989 56.287 0.015 0.000 0.973 161 K CB 0.451 32.952 32.500 0.001 0.000 0.766 161 K HN 0.780 nan 8.250 nan 0.000 0.466 162 G N 0.014 108.858 108.800 0.074 0.000 2.718 162 G HA2 0.671 4.631 3.960 -0.000 0.000 0.295 162 G HA3 0.671 4.631 3.960 -0.000 0.000 0.295 162 G C -1.893 173.010 174.900 0.005 0.000 1.421 162 G CA -0.503 44.609 45.100 0.020 0.000 0.902 162 G HN 0.128 nan 8.290 nan 0.000 0.501 163 A N -0.476 122.289 122.820 -0.091 0.000 2.574 163 A HA 1.058 5.378 4.320 -0.000 0.000 0.297 163 A C -0.514 176.996 177.584 -0.124 0.000 1.062 163 A CA 0.013 51.910 52.037 -0.233 0.000 0.686 163 A CB 1.650 20.364 19.000 -0.476 0.000 1.285 163 A HN 2.458 nan 8.150 nan 0.000 0.403 164 A N 0.155 122.906 122.820 -0.115 0.000 2.572 164 A HA 0.979 5.299 4.320 -0.000 0.000 0.295 164 A C -0.518 177.053 177.584 -0.022 0.000 1.072 164 A CA 0.000 52.015 52.037 -0.037 0.000 0.691 164 A CB 1.678 20.671 19.000 -0.011 0.000 1.291 164 A HN 2.023 nan 8.150 nan 0.000 0.404 165 T N -0.802 113.763 114.554 0.017 0.000 2.840 165 T HA 0.752 5.102 4.350 -0.000 0.000 0.317 165 T C -0.033 174.699 174.700 0.053 0.000 1.401 165 T CA 1.123 63.246 62.100 0.038 0.000 1.028 165 T CB 1.158 70.060 68.868 0.056 0.000 1.317 165 T HN 2.870 nan 8.240 nan 0.000 0.495 166 G N 2.788 111.622 108.800 0.057 0.000 2.384 166 G HA2 -0.034 3.926 3.960 -0.000 0.000 0.204 166 G HA3 -0.034 3.926 3.960 -0.000 0.000 0.204 166 G C 0.261 175.185 174.900 0.040 0.000 1.237 166 G CA 0.505 45.639 45.100 0.057 0.000 1.060 166 G HN 0.939 nan 8.290 nan 0.000 0.514 167 K N -0.010 120.410 120.400 0.033 0.000 1.978 167 K HA 0.061 4.381 4.320 -0.000 0.000 0.214 167 K C 2.440 179.043 176.600 0.004 0.000 1.049 167 K CA 2.732 59.028 56.287 0.015 0.000 0.939 167 K CB -1.042 31.460 32.500 0.004 0.000 0.721 167 K HN 1.153 nan 8.250 nan 0.000 0.441 168 G N 0.548 109.346 108.800 -0.002 0.000 3.279 168 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.230 168 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.230 168 G C 0.995 175.898 174.900 0.006 0.000 1.230 168 G CA 0.150 45.245 45.100 -0.009 0.000 0.891 168 G HN 0.377 nan 8.290 nan 0.000 0.518 169 R N -0.055 120.454 120.500 0.015 0.000 2.117 169 R HA -0.217 4.123 4.340 -0.000 0.000 0.243 169 R C 1.905 178.215 176.300 0.016 0.000 1.143 169 R CA 1.958 58.069 56.100 0.019 0.000 0.968 169 R CB -0.220 30.096 30.300 0.026 0.000 0.863 169 R HN 0.377 nan 8.270 nan 0.000 0.444 170 Q N 0.856 120.665 119.800 0.015 0.000 2.020 170 Q HA -0.011 4.329 4.340 -0.000 0.000 0.198 170 Q C 2.367 178.374 176.000 0.012 0.000 0.974 170 Q CA 2.164 57.975 55.803 0.015 0.000 0.829 170 Q CB -0.092 28.654 28.738 0.013 0.000 0.894 170 Q HN 0.332 nan 8.270 nan 0.000 0.433 171 S N 1.327 117.031 115.700 0.006 0.000 2.372 171 S HA -0.289 4.181 4.470 -0.000 0.000 0.227 171 S C 2.033 176.641 174.600 0.014 0.000 1.044 171 S CA 1.236 59.440 58.200 0.007 0.000 1.050 171 S CB -0.795 62.405 63.200 -0.000 0.000 0.901 171 S HN 0.519 nan 8.310 nan 0.000 0.447 172 A N 2.288 125.117 122.820 0.016 0.000 1.829 172 A HA -0.171 4.149 4.320 -0.000 0.000 0.216 172 A C 2.038 179.633 177.584 0.019 0.000 1.207 172 A CA 1.767 53.816 52.037 0.021 0.000 0.622 172 A CB -0.798 18.214 19.000 0.019 0.000 0.846 172 A HN 0.462 nan 8.150 nan 0.000 0.447 173 K N -0.342 120.067 120.400 0.016 0.000 2.189 173 K HA -0.251 4.069 4.320 -0.000 0.000 0.207 173 K C 2.179 178.792 176.600 0.022 0.000 1.046 173 K CA 1.310 57.609 56.287 0.020 0.000 0.928 173 K CB -0.428 32.087 32.500 0.024 0.000 0.720 173 K HN 0.515 nan 8.250 nan 0.000 0.458 174 A N 1.622 124.453 122.820 0.019 0.000 1.855 174 A HA -0.180 4.140 4.320 -0.000 0.000 0.215 174 A C 2.011 179.607 177.584 0.019 0.000 1.191 174 A CA 1.357 53.404 52.037 0.017 0.000 0.613 174 A CB -0.249 18.760 19.000 0.014 0.000 0.829 174 A HN 0.159 nan 8.150 nan 0.000 0.442 175 E N 0.088 120.302 120.200 0.022 0.000 2.077 175 E HA -0.135 4.215 4.350 -0.000 0.000 0.193 175 E C 2.097 178.714 176.600 0.028 0.000 0.989 175 E CA 0.723 57.140 56.400 0.027 0.000 0.800 175 E CB -0.466 29.256 29.700 0.035 0.000 0.746 175 E HN 0.433 nan 8.360 nan 0.000 0.452 176 L N 1.348 122.586 121.223 0.025 0.000 2.012 176 L HA -0.190 4.150 4.340 -0.000 0.000 0.210 176 L C 2.214 179.097 176.870 0.021 0.000 1.073 176 L CA 1.667 56.520 54.840 0.022 0.000 0.748 176 L CB -1.262 40.808 42.059 0.018 0.000 0.891 176 L HN 0.224 nan 8.230 nan 0.000 0.431 177 E N -0.180 120.033 120.200 0.022 0.000 2.110 177 E HA -0.223 4.127 4.350 -0.000 0.000 0.193 177 E C 2.151 178.760 176.600 0.014 0.000 0.988 177 E CA 0.978 57.389 56.400 0.018 0.000 0.804 177 E CB -0.006 29.705 29.700 0.018 0.000 0.745 177 E HN 0.507 nan 8.360 nan 0.000 0.458 178 K N 0.711 121.121 120.400 0.017 0.000 2.032 178 K HA -0.138 4.182 4.320 -0.000 0.000 0.209 178 K C 2.292 178.902 176.600 0.017 0.000 1.048 178 K CA 0.971 57.268 56.287 0.016 0.000 0.927 178 K CB -0.205 32.307 32.500 0.020 0.000 0.712 178 K HN 0.096 nan 8.250 nan 0.000 0.441 179 L N 1.238 122.473 121.223 0.021 0.000 1.971 179 L HA -0.177 4.163 4.340 -0.000 0.000 0.215 179 L C 1.417 178.293 176.870 0.010 0.000 1.072 179 L CA 0.876 55.727 54.840 0.019 0.000 0.758 179 L CB -0.599 41.472 42.059 0.019 0.000 0.889 179 L HN -0.011 nan 8.230 nan 0.000 0.433 185 S N 2.135 117.828 115.700 -0.010 0.000 2.610 185 S HA 0.733 5.203 4.470 -0.000 0.000 0.273 185 S C 1.215 175.838 174.600 0.037 0.000 1.274 185 S CA -0.037 58.166 58.200 0.005 0.000 1.023 185 S CB 1.569 64.772 63.200 0.004 0.000 0.962 185 S HN 1.310 nan 8.310 nan 0.000 0.523 186 A N 2.338 125.203 122.820 0.075 0.000 1.892 186 A HA -0.157 4.163 4.320 -0.000 0.000 0.218 186 A C 2.313 180.068 177.584 0.285 0.000 1.188 186 A CA 1.935 54.090 52.037 0.198 0.000 0.631 186 A CB -0.965 18.141 19.000 0.176 0.000 0.822 186 A HN 0.851 nan 8.150 nan 0.000 0.447 187 R N -0.400 120.246 120.500 0.243 0.000 2.080 187 R HA -0.110 4.230 4.340 -0.000 0.000 0.236 187 R C 2.227 178.507 176.300 -0.033 0.000 1.137 187 R CA 1.746 57.925 56.100 0.131 0.000 0.943 187 R CB -0.359 29.989 30.300 0.080 0.000 0.846 187 R HN 0.566 nan 8.270 nan 0.000 0.431 188 E N -0.363 119.810 120.200 -0.045 0.000 2.077 188 E HA -0.110 4.240 4.350 -0.000 0.000 0.193 188 E C 1.852 178.389 176.600 -0.104 0.000 0.989 188 E CA 1.356 57.685 56.400 -0.118 0.000 0.800 188 E CB -0.236 29.412 29.700 -0.086 0.000 0.746 188 E HN 0.384 nan 8.360 nan 0.000 0.452 189 A N 0.755 123.550 122.820 -0.041 0.000 1.972 189 A HA -0.123 4.197 4.320 -0.000 0.000 0.219 189 A C 2.547 180.099 177.584 -0.052 0.000 1.169 189 A CA 1.209 53.228 52.037 -0.031 0.000 0.635 189 A CB -0.463 18.533 19.000 -0.008 0.000 0.810 189 A HN 0.133 nan 8.150 nan 0.000 0.446 190 V N 0.030 119.889 119.914 -0.092 0.000 2.358 190 V HA -0.263 3.857 4.120 -0.000 0.000 0.246 190 V C 2.428 178.452 176.094 -0.118 0.000 1.047 190 V CA 2.309 64.509 62.300 -0.167 0.000 1.035 190 V CB -0.658 30.945 31.823 -0.365 0.000 0.658 190 V HN 0.541 nan 8.190 nan 0.000 0.452 191 K N -0.356 119.948 120.400 -0.160 0.000 1.973 191 K HA -0.243 4.077 4.320 -0.000 0.000 0.212 191 K C 2.348 178.989 176.600 0.070 0.000 1.047 191 K CA 1.708 57.897 56.287 -0.164 0.000 0.937 191 K CB -0.332 31.775 32.500 -0.656 0.000 0.721 191 K HN 0.224 nan 8.250 nan 0.000 0.440 192 Q N 0.552 120.367 119.800 0.024 0.000 2.173 192 Q HA -0.179 4.161 4.340 -0.000 0.000 0.208 192 Q C 1.832 177.914 176.000 0.137 0.000 0.989 192 Q CA 2.035 57.931 55.803 0.155 0.000 0.872 192 Q CB -0.374 28.404 28.738 0.066 0.000 0.909 192 Q HN 0.398 nan 8.270 nan 0.000 0.420 193 A N -0.234 122.632 122.820 0.076 0.000 1.873 193 A HA -0.058 4.262 4.320 -0.000 0.000 0.215 193 A C 2.245 179.910 177.584 0.135 0.000 1.186 193 A CA 1.814 53.896 52.037 0.074 0.000 0.616 193 A CB -1.104 17.911 19.000 0.026 0.000 0.823 193 A HN 0.445 nan 8.150 nan 0.000 0.442 194 A N -0.140 122.775 122.820 0.159 0.000 1.940 194 A HA -0.202 4.118 4.320 -0.000 0.000 0.219 194 A C 2.127 179.918 177.584 0.345 0.000 1.176 194 A CA 2.158 54.348 52.037 0.254 0.000 0.631 194 A CB -0.466 18.661 19.000 0.212 0.000 0.814 194 A HN 0.603 nan 8.150 nan 0.000 0.446 195 K N -0.148 120.407 120.400 0.258 0.000 1.984 195 K HA -0.076 4.244 4.320 -0.000 0.000 0.209 195 K C 1.800 178.520 176.600 0.199 0.000 1.046 195 K CA 1.681 58.078 56.287 0.184 0.000 0.934 195 K CB -0.383 32.191 32.500 0.125 0.000 0.717 195 K HN 0.444 nan 8.250 nan 0.000 0.438 196 I N 1.528 122.192 120.570 0.156 0.000 2.399 196 I HA -0.293 3.877 4.170 -0.000 0.000 0.254 196 I C 2.090 178.277 176.117 0.117 0.000 1.146 196 I CA 0.720 62.088 61.300 0.113 0.000 1.412 196 I CB -0.270 37.781 38.000 0.084 0.000 1.076 196 I HN 0.299 nan 8.210 nan 0.000 0.432 197 I N -0.376 120.291 120.570 0.163 0.000 2.333 197 I HA -0.226 3.944 4.170 -0.000 0.000 0.246 197 I C 2.446 178.607 176.117 0.074 0.000 1.106 197 I CA 1.613 62.985 61.300 0.121 0.000 1.411 197 I CB -1.061 37.036 38.000 0.162 0.000 1.082 197 I HN 0.174 nan 8.210 nan 0.000 0.420 198 Y N 0.774 121.136 120.300 0.104 0.000 2.224 198 Y HA -0.162 4.388 4.550 -0.000 0.000 0.289 198 Y C 1.459 177.369 175.900 0.017 0.000 1.146 198 Y CA 0.603 58.755 58.100 0.087 0.000 1.182 198 Y CB -0.374 38.171 38.460 0.141 0.000 0.983 198 Y HN 0.021 nan 8.280 nan 0.000 0.524 202 H N 0.630 119.554 119.070 -0.243 0.000 2.555 202 H HA 0.213 4.769 4.556 -0.000 0.000 0.269 202 H C 1.470 176.648 175.328 -0.251 0.000 0.988 202 H CA 1.689 57.500 56.048 -0.395 0.000 1.178 202 H CB 0.213 29.453 29.762 -0.869 0.000 1.373 202 H HN 0.430 nan 8.280 nan 0.000 0.588 203 E N 0.271 120.328 120.200 -0.237 0.000 2.268 203 E HA -0.086 4.264 4.350 -0.000 0.000 0.195 203 E C 0.454 176.927 176.600 -0.211 0.000 0.995 203 E CA 0.982 57.254 56.400 -0.213 0.000 0.836 203 E CB -0.043 29.600 29.700 -0.096 0.000 0.763 203 E HN 0.572 nan 8.360 nan 0.000 0.491 204 D N -0.757 119.532 120.400 -0.185 0.000 2.519 204 D HA 0.124 4.764 4.640 -0.000 0.000 0.238 204 D C 0.027 176.225 176.300 -0.168 0.000 1.192 204 D CA 0.181 54.100 54.000 -0.134 0.000 0.835 204 D CB -0.184 40.568 40.800 -0.080 0.000 0.975 204 D HN 0.134 nan 8.370 nan 0.000 0.490 205 N N 0.158 118.684 118.700 -0.290 0.000 2.058 205 N HA -0.091 4.649 4.740 -0.000 0.000 0.221 205 N C -0.752 174.465 175.510 -0.488 0.000 1.418 205 N CA -0.233 52.635 53.050 -0.303 0.000 0.826 205 N CB 0.264 38.605 38.487 -0.243 0.000 1.175 205 N HN -0.027 nan 8.380 nan 0.000 0.563 206 K N 1.198 121.304 120.400 -0.489 0.000 2.161 206 K HA -0.031 4.288 4.320 -0.000 0.000 0.260 206 K C -0.998 175.511 176.600 -0.152 0.000 1.158 206 K CA 0.420 56.474 56.287 -0.388 0.000 1.172 206 K CB 0.040 32.414 32.500 -0.209 0.000 0.917 206 K HN 0.053 nan 8.250 nan 0.000 0.410 207 D N 3.533 124.054 120.400 0.201 0.000 2.269 207 D HA 0.485 5.125 4.640 -0.000 0.000 0.244 207 D C -0.603 175.849 176.300 0.253 0.000 0.992 207 D CA -0.794 53.356 54.000 0.251 0.000 0.894 207 D CB 0.981 41.867 40.800 0.143 0.000 1.248 207 D HN 0.472 nan 8.370 nan 0.000 0.468 208 F N -0.527 119.313 119.950 -0.184 0.000 2.740 208 F HA 0.706 5.233 4.527 -0.000 0.000 0.357 208 F C -0.784 174.892 175.800 -0.207 0.000 1.141 208 F CA -0.975 56.878 58.000 -0.244 0.000 1.044 208 F CB 1.587 40.286 39.000 -0.501 0.000 1.430 208 F HN 0.196 nan 8.300 nan 0.000 0.518 209 E N 1.627 121.551 120.200 -0.460 0.000 2.278 209 E HA 0.382 4.732 4.350 -0.000 0.000 0.272 209 E C -2.095 174.275 176.600 -0.382 0.000 0.890 209 E CA -0.991 55.114 56.400 -0.492 0.000 0.770 209 E CB 2.526 32.105 29.700 -0.202 0.000 1.212 209 E HN 0.741 nan 8.360 nan 0.000 0.415 210 L N 3.307 124.271 121.223 -0.431 0.000 2.395 210 L HA 0.431 4.771 4.340 -0.000 0.000 0.269 210 L C -0.728 176.118 176.870 -0.039 0.000 1.133 210 L CA 0.352 55.097 54.840 -0.157 0.000 0.812 210 L CB 1.134 43.140 42.059 -0.088 0.000 1.125 210 L HN 0.681 nan 8.230 nan 0.000 0.452 211 E N 4.624 124.846 120.200 0.037 0.000 2.361 211 E HA 0.403 4.753 4.350 -0.000 0.000 0.270 211 E C -1.584 175.077 176.600 0.102 0.000 0.911 211 E CA -0.316 56.135 56.400 0.085 0.000 0.818 211 E CB 1.028 30.795 29.700 0.111 0.000 1.332 211 E HN 0.617 nan 8.360 nan 0.000 0.402 212 I N 2.122 122.739 120.570 0.078 0.000 2.648 212 I HA 0.496 4.666 4.170 -0.000 0.000 0.304 212 I C -0.111 175.993 176.117 -0.021 0.000 1.009 212 I CA -0.779 60.534 61.300 0.021 0.000 1.114 212 I CB 2.034 39.993 38.000 -0.068 0.000 1.293 212 I HN 0.414 nan 8.210 nan 0.000 0.449 213 S N 4.242 119.908 115.700 -0.056 0.000 2.537 213 S HA 0.730 5.200 4.470 -0.000 0.000 0.270 213 S C -1.768 172.883 174.600 0.086 0.000 1.142 213 S CA -0.734 57.353 58.200 -0.188 0.000 0.870 213 S CB 1.993 64.851 63.200 -0.571 0.000 1.112 213 S HN 0.729 nan 8.310 nan 0.000 0.466 214 W N 0.573 121.745 121.300 -0.214 0.000 3.029 214 W HA 0.817 5.477 4.660 -0.000 0.000 0.339 214 W C -1.605 174.847 176.519 -0.111 0.000 1.198 214 W CA -2.388 54.904 57.345 -0.089 0.000 1.148 214 W CB 0.643 30.056 29.460 -0.078 0.000 1.451 214 W HN 1.045 nan 8.180 nan 0.000 0.564 215 C N 3.149 122.512 119.300 0.105 0.000 2.789 215 C HA 0.688 5.148 4.460 -0.000 0.000 0.324 215 C C -0.772 174.152 174.990 -0.109 0.000 1.042 215 C CA -0.059 58.947 59.018 -0.021 0.000 1.396 215 C CB -0.304 27.548 27.740 0.186 0.000 1.870 215 C HN 0.687 nan 8.230 nan 0.000 0.470 216 S N 4.125 119.633 115.700 -0.320 0.000 2.500 216 S HA 0.516 4.986 4.470 -0.000 0.000 0.301 216 S C 0.575 175.037 174.600 -0.230 0.000 1.092 216 S CA -0.634 57.397 58.200 -0.282 0.000 1.030 216 S CB 1.330 64.266 63.200 -0.440 0.000 1.031 216 S HN 0.815 nan 8.310 nan 0.000 0.483 217 L N 4.926 126.070 121.223 -0.133 0.000 2.042 217 L HA 0.048 4.388 4.340 -0.000 0.000 0.210 217 L C 2.038 178.838 176.870 -0.116 0.000 1.076 217 L CA 2.565 57.348 54.840 -0.095 0.000 0.749 217 L CB -0.802 41.223 42.059 -0.056 0.000 0.893 217 L HN 0.857 nan 8.230 nan 0.000 0.432 218 S N -1.581 114.039 115.700 -0.133 0.000 2.667 218 S HA 0.345 4.815 4.470 -0.000 0.000 0.251 218 S C 1.082 175.575 174.600 -0.177 0.000 1.075 218 S CA -0.038 58.088 58.200 -0.122 0.000 1.130 218 S CB -0.447 62.700 63.200 -0.088 0.000 0.795 218 S HN 0.406 nan 8.310 nan 0.000 0.462 219 G N 0.671 109.429 108.800 -0.070 0.000 3.528 219 G HA2 0.383 4.343 3.960 -0.000 0.000 0.266 219 G HA3 0.383 4.343 3.960 -0.000 0.000 0.266 219 G C -0.016 174.903 174.900 0.031 0.000 1.004 219 G CA -0.368 44.724 45.100 -0.013 0.000 0.853 219 G HN 0.491 nan 8.290 nan 0.000 0.501 220 L N 1.174 122.396 121.223 -0.002 0.000 2.322 220 L HA 0.424 4.764 4.340 -0.000 0.000 0.279 220 L C 0.011 176.914 176.870 0.055 0.000 1.036 220 L CA -1.248 53.624 54.840 0.053 0.000 0.807 220 L CB 1.630 43.711 42.059 0.037 0.000 1.226 220 L HN 0.148 nan 8.230 nan 0.000 0.433 221 H N 4.172 123.254 119.070 0.020 0.000 2.722 221 H HA 0.350 4.906 4.556 -0.000 0.000 0.328 221 H C -1.258 174.092 175.328 0.036 0.000 1.067 221 H CA 0.189 56.247 56.048 0.015 0.000 1.447 221 H CB 0.864 30.606 29.762 -0.033 0.000 1.469 221 H HN 0.582 nan 8.280 nan 0.000 0.544 222 K N 4.146 124.320 120.400 -0.377 0.000 2.532 222 K HA 0.238 4.558 4.320 -0.000 0.000 0.265 222 K C -1.200 175.329 176.600 -0.118 0.000 0.948 222 K CA -0.783 55.460 56.287 -0.073 0.000 0.842 222 K CB 1.841 34.414 32.500 0.121 0.000 1.392 222 K HN 0.234 nan 8.250 nan 0.000 0.436 223 F N 1.170 121.149 119.950 0.047 0.000 2.396 223 F HA 0.175 4.702 4.527 -0.000 0.000 0.343 223 F C 0.432 176.247 175.800 0.026 0.000 1.104 223 F CA -0.609 57.411 58.000 0.034 0.000 1.161 223 F CB 1.075 40.101 39.000 0.044 0.000 1.146 223 F HN 0.035 nan 8.300 nan 0.000 0.522 224 V N 4.859 124.795 119.914 0.036 0.000 2.439 224 V HA 0.213 4.333 4.120 -0.000 0.000 0.271 224 V C -0.006 176.083 176.094 -0.009 0.000 1.040 224 V CA -0.330 61.884 62.300 -0.144 0.000 1.002 224 V CB 0.254 31.809 31.823 -0.447 0.000 1.000 224 V HN 0.711 nan 8.190 nan 0.000 0.477 225 K N 2.703 123.113 120.400 0.017 0.000 2.261 225 K HA 0.819 5.139 4.320 -0.000 0.000 0.242 225 K C 1.055 177.653 176.600 -0.003 0.000 1.083 225 K CA -0.159 56.139 56.287 0.019 0.000 0.880 225 K CB 1.178 33.704 32.500 0.044 0.000 1.353 225 K HN 0.711 nan 8.250 nan 0.000 0.486 226 G N 1.221 110.020 108.800 -0.002 0.000 2.684 226 G HA2 -0.406 3.554 3.960 -0.000 0.000 0.332 226 G HA3 -0.406 3.554 3.960 -0.000 0.000 0.332 226 G C 0.502 175.394 174.900 -0.014 0.000 1.306 226 G CA 1.145 46.242 45.100 -0.005 0.000 1.002 226 G HN 0.718 nan 8.290 nan 0.000 0.545 227 D N -0.079 120.316 120.400 -0.008 0.000 2.103 227 D HA -0.082 4.558 4.640 -0.000 0.000 0.190 227 D C 2.512 178.794 176.300 -0.029 0.000 0.997 227 D CA 1.594 55.587 54.000 -0.013 0.000 0.833 227 D CB -0.528 40.270 40.800 -0.003 0.000 0.961 227 D HN 0.353 nan 8.370 nan 0.000 0.447 228 L N 0.438 121.637 121.223 -0.040 0.000 2.129 228 L HA -0.130 4.210 4.340 -0.000 0.000 0.212 228 L C 2.010 178.814 176.870 -0.111 0.000 1.087 228 L CA 1.250 56.039 54.840 -0.086 0.000 0.757 228 L CB -0.572 41.412 42.059 -0.124 0.000 0.896 228 L HN 0.053 nan 8.230 nan 0.000 0.434 229 L N -0.724 120.447 121.223 -0.088 0.000 1.988 229 L HA -0.179 4.161 4.340 -0.000 0.000 0.207 229 L C 2.549 179.394 176.870 -0.041 0.000 1.071 229 L CA 2.045 56.840 54.840 -0.074 0.000 0.744 229 L CB -1.030 40.999 42.059 -0.049 0.000 0.893 229 L HN 0.390 nan 8.230 nan 0.000 0.433 230 Q N 0.182 119.964 119.800 -0.029 0.000 2.112 230 Q HA -0.299 4.041 4.340 -0.000 0.000 0.206 230 Q C 2.224 178.215 176.000 -0.014 0.000 0.987 230 Q CA 2.302 58.094 55.803 -0.018 0.000 0.858 230 Q CB -0.431 28.297 28.738 -0.016 0.000 0.905 230 Q HN 0.698 nan 8.270 nan 0.000 0.420 231 E N -1.114 119.074 120.200 -0.020 0.000 2.097 231 E HA -0.257 4.093 4.350 -0.000 0.000 0.196 231 E C 1.633 178.239 176.600 0.011 0.000 1.000 231 E CA 1.332 57.725 56.400 -0.012 0.000 0.804 231 E CB -0.263 29.417 29.700 -0.032 0.000 0.740 231 E HN 0.454 nan 8.360 nan 0.000 0.454 232 A N 0.850 123.666 122.820 -0.008 0.000 1.898 232 A HA -0.055 4.265 4.320 -0.000 0.000 0.214 232 A C 2.184 179.808 177.584 0.065 0.000 1.183 232 A CA 0.919 52.978 52.037 0.037 0.000 0.622 232 A CB -0.480 18.509 19.000 -0.019 0.000 0.824 232 A HN 0.340 nan 8.150 nan 0.000 0.444 233 I N 0.200 120.784 120.570 0.023 0.000 2.264 233 I HA -0.283 3.887 4.170 -0.000 0.000 0.248 233 I C 1.819 177.860 176.117 -0.127 0.000 1.111 233 I CA 1.538 62.830 61.300 -0.014 0.000 1.382 233 I CB -0.392 37.620 38.000 0.020 0.000 1.060 233 I HN 0.322 nan 8.210 nan 0.000 0.418 234 D N 0.585 120.956 120.400 -0.048 0.000 2.084 234 D HA -0.212 4.428 4.640 -0.000 0.000 0.196 234 D C 1.945 178.215 176.300 -0.051 0.000 0.985 234 D CA 1.202 55.168 54.000 -0.056 0.000 0.826 234 D CB -0.567 40.228 40.800 -0.008 0.000 0.978 234 D HN 0.262 nan 8.370 nan 0.000 0.456 235 F N 1.770 121.654 119.950 -0.111 0.000 2.225 235 F HA -0.247 4.280 4.527 -0.000 0.000 0.302 235 F C 1.998 177.722 175.800 -0.128 0.000 1.068 235 F CA 1.483 59.426 58.000 -0.096 0.000 1.327 235 F CB -0.008 38.950 39.000 -0.070 0.000 1.043 235 F HN -0.072 nan 8.300 nan 0.000 0.506 236 A N -0.227 122.446 122.820 -0.245 0.000 1.850 236 A HA -0.096 4.224 4.320 -0.000 0.000 0.212 236 A C 2.124 179.398 177.584 -0.517 0.000 1.208 236 A CA 0.969 52.753 52.037 -0.422 0.000 0.609 236 A CB -0.851 17.889 19.000 -0.434 0.000 0.860 236 A HN 0.376 nan 8.150 nan 0.000 0.448 237 Q N -0.054 119.394 119.800 -0.587 0.000 2.217 237 Q HA -0.240 4.100 4.340 -0.000 0.000 0.209 237 Q C 1.988 177.849 176.000 -0.232 0.000 0.988 237 Q CA 2.033 57.598 55.803 -0.396 0.000 0.878 237 Q CB -0.281 28.294 28.738 -0.272 0.000 0.909 237 Q HN 0.787 nan 8.270 nan 0.000 0.424 238 K N 0.696 120.950 120.400 -0.243 0.000 2.031 238 K HA -0.100 4.220 4.320 -0.000 0.000 0.205 238 K C 1.334 177.807 176.600 -0.212 0.000 1.049 238 K CA 1.042 57.214 56.287 -0.192 0.000 0.939 238 K CB 0.135 32.527 32.500 -0.180 0.000 0.717 238 K HN 0.140 nan 8.250 nan 0.000 0.438 239 E N 0.466 120.475 120.200 -0.317 0.000 2.502 239 E HA -0.045 4.305 4.350 -0.000 0.000 0.194 239 E C 1.442 177.942 176.600 -0.165 0.000 1.062 239 E CA 0.108 56.345 56.400 -0.271 0.000 0.867 239 E CB 0.152 29.605 29.700 -0.412 0.000 0.888 239 E HN 0.392 nan 8.360 nan 0.000 0.510 240 I N 0.904 121.391 120.570 -0.138 0.000 3.793 240 I HA -0.002 4.168 4.170 -0.000 0.000 0.315 240 I C -0.226 175.871 176.117 -0.033 0.000 1.275 240 I CA 0.218 61.487 61.300 -0.052 0.000 1.214 240 I CB 0.191 38.195 38.000 0.006 0.000 1.018 240 I HN -0.022 nan 8.210 nan 0.000 0.439 241 N N 0.000 118.666 118.700 -0.057 0.000 1.763 241 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 241 N CA 0.000 53.027 53.050 -0.038 0.000 0.885 241 N CB 0.000 38.467 38.487 -0.033 0.000 1.341 241 N HN 0.000 nan 8.380 nan 0.000 0.667