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 3abx_1_A DATA FIRST_RESID 13 DATA SEQUENCE VNPYIGRSPL VIKSYAEKLE ETIAYFEAQG DELNAARTRT VQGIPTFAWI DATA SEQUENCE SDSATIDTIQ PLIADAVAHQ EASGEQVLVQ LVIYNLPDRD cAAKASDGEF DATA SEQUENCE HLDDDGANKY RAYVDRIVAE LSTADADKLH FSIVLEPDSL GNMVTNMHVP DATA SEQUENCE KcQGAATAYK EGIAYTIASL QKPNIDLYID AAHGGWLGWN DNLRPSAEIF DATA SEQUENCE KETLDLARQI TPNATVRGLA INVSNYNPYK TRAREDYTEW NNAYDEWNYV DATA SEQUENCE KTLTPHLQAV GFPAQFIVDQ GRSGREGIRT EWGQWcNIRN AGFGIRPTTD DATA SEQUENCE QAIVDSANVD AIVWVKPGGE SDGTSDVNAV RFDENcRSPA SHVPAPEAGE DATA SEQUENCE WFNEFVVNLV INANPPLEPT YA 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 13 V HA 0.000 nan 4.120 nan 0.000 0.244 13 V C 0.000 176.109 176.094 0.025 0.000 1.182 13 V CA 0.000 62.304 62.300 0.006 0.000 1.235 13 V CB 0.000 31.820 31.823 -0.006 0.000 1.184 14 N N 6.517 125.247 118.700 0.050 0.000 2.416 14 N HA 0.266 4.820 4.740 -0.310 0.000 0.271 14 N C -1.302 174.253 175.510 0.075 0.000 1.245 14 N CA -1.170 51.944 53.050 0.106 0.000 0.940 14 N CB 1.432 39.990 38.487 0.118 0.000 1.175 14 N HN 0.541 nan 8.380 nan 0.000 0.483 15 P HA -0.091 nan 4.420 nan 0.000 0.233 15 P C 0.557 177.736 177.300 -0.202 0.000 1.167 15 P CA 0.937 63.954 63.100 -0.139 0.000 0.770 15 P CB 0.037 31.663 31.700 -0.124 0.000 0.837 16 Y N -0.082 120.206 120.300 -0.020 0.000 2.457 16 Y HA 0.022 4.382 4.550 -0.317 0.000 0.292 16 Y C 1.624 177.495 175.900 -0.048 0.000 1.125 16 Y CA -0.014 58.069 58.100 -0.029 0.000 1.254 16 Y CB -0.159 38.304 38.460 0.006 0.000 1.012 16 Y HN -0.160 nan 8.280 nan 0.000 0.555 17 I N 0.775 121.388 120.570 0.073 0.000 2.517 17 I HA 0.018 4.002 4.170 -0.310 0.000 0.285 17 I C 1.437 177.542 176.117 -0.020 0.000 1.106 17 I CA 0.930 62.249 61.300 0.032 0.000 1.402 17 I CB 0.005 38.020 38.000 0.025 0.000 1.399 17 I HN 0.521 nan 8.210 nan 0.000 0.535 18 G N 6.598 115.389 108.800 -0.016 0.000 2.234 18 G HA2 -0.263 3.511 3.960 -0.310 0.000 0.260 18 G HA3 -0.263 3.511 3.960 -0.310 0.000 0.260 18 G C 0.670 175.537 174.900 -0.055 0.000 0.987 18 G CA -0.239 44.840 45.100 -0.035 0.000 0.625 18 G HN 0.564 nan 8.290 nan 0.000 0.532 19 R N 0.245 120.701 120.500 -0.073 0.000 2.532 19 R HA 0.591 4.745 4.340 -0.310 0.000 0.272 19 R C -0.474 175.781 176.300 -0.075 0.000 1.032 19 R CA -0.104 55.931 56.100 -0.109 0.000 1.089 19 R CB 1.102 31.278 30.300 -0.207 0.000 1.098 19 R HN 0.153 nan 8.270 nan 0.000 0.526 20 S N 2.892 118.545 115.700 -0.079 0.000 2.577 20 S HA 0.275 4.559 4.470 -0.310 0.000 0.294 20 S C -2.390 172.163 174.600 -0.078 0.000 1.161 20 S CA -1.367 56.803 58.200 -0.051 0.000 1.143 20 S CB 1.418 64.612 63.200 -0.012 0.000 0.991 20 S HN 0.355 nan 8.310 nan 0.000 0.475 21 P HA 0.058 nan 4.420 nan 0.000 0.266 21 P C -0.320 176.909 177.300 -0.120 0.000 1.195 21 P CA -0.594 62.436 63.100 -0.116 0.000 0.768 21 P CB 0.386 32.061 31.700 -0.041 0.000 0.838 22 L N 4.920 126.052 121.223 -0.152 0.000 2.410 22 L HA 0.100 4.254 4.340 -0.310 0.000 0.273 22 L C -0.481 176.317 176.870 -0.121 0.000 1.144 22 L CA 0.012 54.765 54.840 -0.145 0.000 0.863 22 L CB 0.358 42.329 42.059 -0.146 0.000 1.140 22 L HN 0.065 nan 8.230 nan 0.000 0.463 23 V N 6.912 126.743 119.914 -0.139 0.000 2.521 23 V HA 0.107 4.041 4.120 -0.310 0.000 0.286 23 V C 0.492 176.565 176.094 -0.036 0.000 1.034 23 V CA -0.372 61.882 62.300 -0.076 0.000 1.045 23 V CB 0.743 32.507 31.823 -0.099 0.000 0.974 23 V HN 0.463 nan 8.190 nan 0.000 0.480 24 I N 5.940 126.541 120.570 0.052 0.000 2.308 24 I HA 0.154 4.138 4.170 -0.310 0.000 0.293 24 I C 1.352 177.544 176.117 0.125 0.000 1.078 24 I CA 0.250 61.607 61.300 0.095 0.000 1.292 24 I CB 0.315 38.406 38.000 0.152 0.000 1.423 24 I HN 0.740 nan 8.210 nan 0.000 0.493 25 K N 4.255 124.691 120.400 0.060 0.000 2.074 25 K HA -0.211 3.923 4.320 -0.310 0.000 0.209 25 K C 1.950 178.579 176.600 0.049 0.000 1.048 25 K CA 2.116 58.426 56.287 0.039 0.000 0.926 25 K CB 0.308 32.816 32.500 0.013 0.000 0.713 25 K HN 0.720 nan 8.250 nan 0.000 0.444 26 S N -0.527 115.219 115.700 0.075 0.000 2.402 26 S HA -0.194 4.090 4.470 -0.310 0.000 0.229 26 S C 1.974 176.615 174.600 0.067 0.000 1.021 26 S CA 0.875 59.110 58.200 0.060 0.000 0.974 26 S CB -0.594 62.655 63.200 0.083 0.000 0.800 26 S HN 0.518 nan 8.310 nan 0.000 0.484 27 Y N 2.550 122.873 120.300 0.037 0.000 2.184 27 Y HA 0.216 4.595 4.550 -0.285 0.000 0.290 27 Y C 2.639 178.547 175.900 0.013 0.000 1.129 27 Y CA 0.797 58.935 58.100 0.063 0.000 1.144 27 Y CB -0.975 37.586 38.460 0.167 0.000 0.995 27 Y HN 0.297 nan 8.280 nan 0.000 0.513 28 A N 0.442 123.273 122.820 0.019 0.000 1.940 28 A HA -0.246 3.888 4.320 -0.310 0.000 0.219 28 A C 2.010 179.494 177.584 -0.167 0.000 1.176 28 A CA 2.101 54.096 52.037 -0.070 0.000 0.631 28 A CB -0.741 18.278 19.000 0.031 0.000 0.814 28 A HN 0.679 nan 8.150 nan 0.000 0.446 29 E N -0.257 119.849 120.200 -0.157 0.000 2.150 29 E HA -0.168 3.996 4.350 -0.310 0.000 0.193 29 E C 1.960 178.372 176.600 -0.314 0.000 0.985 29 E CA 1.263 57.559 56.400 -0.174 0.000 0.814 29 E CB -0.129 29.499 29.700 -0.119 0.000 0.752 29 E HN 0.625 nan 8.360 nan 0.000 0.466 30 K N 0.568 120.656 120.400 -0.521 0.000 2.147 30 K HA -0.102 4.032 4.320 -0.310 0.000 0.205 30 K C 1.933 177.969 176.600 -0.939 0.000 1.049 30 K CA 0.823 56.520 56.287 -0.984 0.000 0.936 30 K CB -0.067 31.473 32.500 -1.599 0.000 0.722 30 K HN 0.117 nan 8.250 nan 0.000 0.446 31 L N 1.193 122.084 121.223 -0.553 0.000 2.456 31 L HA -0.106 4.047 4.340 -0.310 0.000 0.224 31 L C 2.019 178.875 176.870 -0.024 0.000 1.148 31 L CA 0.490 55.257 54.840 -0.122 0.000 0.825 31 L CB -0.249 41.793 42.059 -0.029 0.000 0.937 31 L HN 0.145 nan 8.230 nan 0.000 0.450 32 E N 0.285 120.424 120.200 -0.101 0.000 2.160 32 E HA -0.287 3.877 4.350 -0.310 0.000 0.195 32 E C 1.897 178.509 176.600 0.019 0.000 0.991 32 E CA 1.101 57.484 56.400 -0.028 0.000 0.810 32 E CB 0.025 29.692 29.700 -0.056 0.000 0.742 32 E HN 0.573 nan 8.360 nan 0.000 0.466 33 E N 0.157 120.350 120.200 -0.011 0.000 2.150 33 E HA -0.123 4.041 4.350 -0.310 0.000 0.193 33 E C 1.568 178.266 176.600 0.163 0.000 0.985 33 E CA 1.401 57.844 56.400 0.073 0.000 0.814 33 E CB 0.190 29.932 29.700 0.070 0.000 0.752 33 E HN 0.127 nan 8.360 nan 0.000 0.466 34 T N 0.904 115.586 114.554 0.213 0.000 2.812 34 T HA -0.042 4.122 4.350 -0.310 0.000 0.264 34 T C 1.903 176.757 174.700 0.257 0.000 1.042 34 T CA 0.907 63.132 62.100 0.210 0.000 1.140 34 T CB -0.117 68.940 68.868 0.314 0.000 0.870 34 T HN 0.153 nan 8.240 nan 0.000 0.445 35 I N 1.654 122.381 120.570 0.263 0.000 2.163 35 I HA -0.208 3.776 4.170 -0.310 0.000 0.243 35 I C 2.965 179.216 176.117 0.223 0.000 1.085 35 I CA 1.205 62.669 61.300 0.273 0.000 1.347 35 I CB -0.504 37.597 38.000 0.169 0.000 1.044 35 I HN 0.199 nan 8.210 nan 0.000 0.408 36 A N 0.276 123.189 122.820 0.154 0.000 1.883 36 A HA -0.311 3.823 4.320 -0.310 0.000 0.217 36 A C 2.310 179.960 177.584 0.110 0.000 1.186 36 A CA 1.935 54.041 52.037 0.114 0.000 0.624 36 A CB -1.209 17.844 19.000 0.088 0.000 0.822 36 A HN 0.570 nan 8.150 nan 0.000 0.444 37 Y N -0.543 119.751 120.300 -0.009 0.000 2.081 37 Y HA -0.278 4.087 4.550 -0.308 0.000 0.280 37 Y C 1.960 177.824 175.900 -0.060 0.000 1.163 37 Y CA 2.269 60.312 58.100 -0.094 0.000 1.135 37 Y CB -0.533 37.782 38.460 -0.242 0.000 0.970 37 Y HN 0.250 nan 8.280 nan 0.000 0.498 38 F N 1.026 121.039 119.950 0.106 0.000 2.171 38 F HA -0.131 4.208 4.527 -0.313 0.000 0.300 38 F C 2.366 178.126 175.800 -0.067 0.000 1.090 38 F CA 1.815 59.809 58.000 -0.010 0.000 1.293 38 F CB -0.812 38.277 39.000 0.148 0.000 1.013 38 F HN 0.164 nan 8.300 nan 0.000 0.486 39 E N -0.080 120.220 120.200 0.167 0.000 2.077 39 E HA -0.197 3.967 4.350 -0.310 0.000 0.193 39 E C 2.384 178.995 176.600 0.018 0.000 0.989 39 E CA 1.073 57.528 56.400 0.091 0.000 0.800 39 E CB -0.362 29.391 29.700 0.089 0.000 0.746 39 E HN 0.344 nan 8.360 nan 0.000 0.452 40 A N 0.979 123.776 122.820 -0.038 0.000 2.070 40 A HA -0.171 3.963 4.320 -0.310 0.000 0.220 40 A C 1.934 179.447 177.584 -0.119 0.000 1.159 40 A CA 1.036 53.026 52.037 -0.078 0.000 0.656 40 A CB -0.095 18.848 19.000 -0.094 0.000 0.800 40 A HN 0.097 nan 8.150 nan 0.000 0.453 41 Q N -1.301 118.393 119.800 -0.176 0.000 2.403 41 Q HA 0.130 4.284 4.340 -0.310 0.000 0.203 41 Q C 1.124 177.105 176.000 -0.031 0.000 0.932 41 Q CA 0.695 56.412 55.803 -0.143 0.000 0.945 41 Q CB -0.062 28.552 28.738 -0.207 0.000 1.045 41 Q HN 0.926 nan 8.270 nan 0.000 0.511 42 G N 2.423 111.221 108.800 -0.004 0.000 2.221 42 G HA2 -0.235 3.539 3.960 -0.310 0.000 0.265 42 G HA3 -0.235 3.539 3.960 -0.310 0.000 0.265 42 G C -0.352 174.574 174.900 0.043 0.000 1.041 42 G CA 0.484 45.597 45.100 0.022 0.000 0.807 42 G HN 0.303 nan 8.290 nan 0.000 0.502 43 D N -0.020 120.423 120.400 0.073 0.000 2.485 43 D HA 0.400 4.854 4.640 -0.310 0.000 0.256 43 D C 1.410 177.747 176.300 0.061 0.000 1.141 43 D CA -0.661 53.384 54.000 0.075 0.000 0.942 43 D CB 0.467 41.352 40.800 0.142 0.000 1.003 43 D HN 0.169 nan 8.370 nan 0.000 0.507 44 E N 1.683 121.925 120.200 0.069 0.000 2.152 44 E HA -0.112 4.052 4.350 -0.310 0.000 0.192 44 E C 1.750 178.408 176.600 0.095 0.000 0.983 44 E CA 0.277 56.743 56.400 0.111 0.000 0.818 44 E CB 0.233 30.024 29.700 0.150 0.000 0.758 44 E HN 0.428 nan 8.360 nan 0.000 0.467 45 L N 1.590 122.846 121.223 0.056 0.000 2.017 45 L HA -0.160 3.994 4.340 -0.310 0.000 0.208 45 L C 1.475 178.242 176.870 -0.172 0.000 1.073 45 L CA 1.909 56.749 54.840 0.000 0.000 0.745 45 L CB -0.596 41.472 42.059 0.016 0.000 0.894 45 L HN 0.019 nan 8.230 nan 0.000 0.432 46 N N -0.721 117.789 118.700 -0.316 0.000 2.270 46 N HA -0.068 4.486 4.740 -0.310 0.000 0.181 46 N C 1.852 177.022 175.510 -0.566 0.000 1.016 46 N CA 0.896 53.530 53.050 -0.694 0.000 0.870 46 N CB -0.231 37.376 38.487 -1.467 0.000 0.979 46 N HN 0.508 nan 8.380 nan 0.000 0.431 47 A N 1.219 123.910 122.820 -0.215 0.000 1.883 47 A HA -0.105 4.029 4.320 -0.310 0.000 0.217 47 A C 2.305 179.877 177.584 -0.020 0.000 1.186 47 A CA 1.867 53.946 52.037 0.070 0.000 0.624 47 A CB -0.970 18.112 19.000 0.136 0.000 0.822 47 A HN 0.343 nan 8.150 nan 0.000 0.444 48 A N -0.610 122.125 122.820 -0.142 0.000 1.969 48 A HA -0.113 4.021 4.320 -0.310 0.000 0.218 48 A C 2.221 179.663 177.584 -0.237 0.000 1.169 48 A CA 1.409 53.265 52.037 -0.302 0.000 0.635 48 A CB -0.411 18.100 19.000 -0.816 0.000 0.810 48 A HN 0.554 nan 8.150 nan 0.000 0.445 49 R N -0.884 119.504 120.500 -0.188 0.000 2.092 49 R HA -0.069 4.085 4.340 -0.310 0.000 0.231 49 R C 2.140 178.433 176.300 -0.012 0.000 1.119 49 R CA 1.735 57.773 56.100 -0.104 0.000 0.970 49 R CB -0.571 29.673 30.300 -0.094 0.000 0.864 49 R HN 0.514 nan 8.270 nan 0.000 0.440 50 T N 0.492 115.070 114.554 0.041 0.000 2.821 50 T HA -0.094 4.070 4.350 -0.310 0.000 0.267 50 T C 1.665 176.418 174.700 0.088 0.000 1.046 50 T CA 1.123 63.317 62.100 0.157 0.000 1.139 50 T CB -0.104 68.945 68.868 0.303 0.000 0.871 50 T HN 0.131 nan 8.240 nan 0.000 0.454 51 R N 1.041 121.559 120.500 0.031 0.000 2.103 51 R HA -0.066 4.088 4.340 -0.310 0.000 0.242 51 R C 2.745 179.034 176.300 -0.018 0.000 1.142 51 R CA 1.729 57.829 56.100 0.001 0.000 0.960 51 R CB -1.220 29.057 30.300 -0.039 0.000 0.858 51 R HN 0.319 nan 8.270 nan 0.000 0.439 52 T N 0.080 114.606 114.554 -0.046 0.000 2.720 52 T HA -0.127 4.037 4.350 -0.310 0.000 0.268 52 T C 1.865 176.536 174.700 -0.049 0.000 1.037 52 T CA 1.587 63.652 62.100 -0.059 0.000 1.144 52 T CB -0.290 68.533 68.868 -0.074 0.000 0.864 52 T HN -0.007 nan 8.240 nan 0.000 0.444 53 V N 1.625 121.527 119.914 -0.019 0.000 2.407 53 V HA -0.219 3.715 4.120 -0.310 0.000 0.248 53 V C 2.583 178.726 176.094 0.082 0.000 1.055 53 V CA 1.583 63.881 62.300 -0.005 0.000 1.049 53 V CB -0.749 31.074 31.823 0.000 0.000 0.662 53 V HN 0.537 nan 8.190 nan 0.000 0.455 54 Q N 0.108 119.951 119.800 0.071 0.000 2.234 54 Q HA -0.147 4.007 4.340 -0.310 0.000 0.206 54 Q C 2.116 178.145 176.000 0.048 0.000 0.980 54 Q CA 1.530 57.376 55.803 0.071 0.000 0.869 54 Q CB -0.345 28.411 28.738 0.031 0.000 0.912 54 Q HN 0.721 nan 8.270 nan 0.000 0.436 55 G N -0.446 108.354 108.800 -0.000 0.000 3.088 55 G HA2 0.133 3.907 3.960 -0.310 0.000 0.217 55 G HA3 0.133 3.907 3.960 -0.310 0.000 0.217 55 G C 0.365 175.217 174.900 -0.079 0.000 1.159 55 G CA -0.265 44.814 45.100 -0.035 0.000 0.760 55 G HN 0.050 nan 8.290 nan 0.000 0.550 56 I N 2.425 122.937 120.570 -0.097 0.000 2.325 56 I HA 0.279 4.263 4.170 -0.310 0.000 0.291 56 I C -2.121 173.912 176.117 -0.140 0.000 1.019 56 I CA -3.141 58.019 61.300 -0.234 0.000 1.302 56 I CB 1.172 38.872 38.000 -0.501 0.000 1.401 56 I HN -0.081 nan 8.210 nan 0.000 0.485 57 P HA 0.229 nan 4.420 nan 0.000 0.271 57 P C -0.349 176.950 177.300 -0.003 0.000 1.218 57 P CA 0.023 63.078 63.100 -0.074 0.000 0.780 57 P CB 0.730 32.373 31.700 -0.094 0.000 0.901 58 T N -1.336 113.250 114.554 0.054 0.000 2.887 58 T HA 0.595 4.759 4.350 -0.310 0.000 0.292 58 T C -0.393 174.414 174.700 0.178 0.000 1.087 58 T CA -0.661 61.544 62.100 0.174 0.000 1.009 58 T CB 0.598 69.469 68.868 0.006 0.000 1.203 58 T HN 0.004 nan 8.240 nan 0.000 0.518 59 F N 1.296 121.328 119.950 0.136 0.000 2.399 59 F HA 0.587 5.138 4.527 0.039 0.000 0.342 59 F C 1.007 176.923 175.800 0.193 0.000 1.106 59 F CA -0.579 57.483 58.000 0.104 0.000 1.196 59 F CB 0.783 39.779 39.000 -0.007 0.000 1.163 59 F HN 0.886 nan 8.300 nan 0.000 0.547 60 A N 4.152 127.118 122.820 0.244 0.000 2.320 60 A HA 0.416 4.550 4.320 -0.310 0.000 0.287 60 A C -1.445 176.326 177.584 0.311 0.000 1.181 60 A CA -0.443 51.772 52.037 0.296 0.000 0.831 60 A CB -0.068 19.041 19.000 0.182 0.000 1.102 60 A HN 0.727 nan 8.150 nan 0.000 0.513 61 W N 2.573 123.992 121.300 0.199 0.000 2.338 61 W HA 0.479 4.924 4.660 -0.358 0.000 0.307 61 W C -0.172 176.468 176.519 0.202 0.000 1.167 61 W CA -0.548 56.922 57.345 0.208 0.000 1.208 61 W CB 0.988 30.562 29.460 0.190 0.000 1.228 61 W HN 0.339 nan 8.180 nan 0.000 0.499 62 I N 3.963 124.760 120.570 0.378 0.000 2.395 62 I HA 0.096 4.080 4.170 -0.310 0.000 0.282 62 I C 0.542 176.908 176.117 0.415 0.000 1.107 62 I CA -0.289 61.214 61.300 0.338 0.000 1.210 62 I CB -0.217 37.926 38.000 0.239 0.000 1.456 62 I HN 0.392 nan 8.210 nan 0.000 0.504 63 S N 3.019 118.948 115.700 0.381 0.000 2.556 63 S HA 0.120 4.404 4.470 -0.310 0.000 0.216 63 S C 0.186 174.818 174.600 0.053 0.000 0.970 63 S CA -0.332 58.046 58.200 0.297 0.000 0.912 63 S CB -0.058 63.373 63.200 0.385 0.000 0.790 63 S HN 0.812 nan 8.310 nan 0.000 0.504 64 D N -1.682 118.776 120.400 0.097 0.000 2.692 64 D HA 0.321 4.775 4.640 -0.310 0.000 0.290 64 D C 0.258 176.645 176.300 0.144 0.000 1.281 64 D CA -0.679 53.300 54.000 -0.034 0.000 0.804 64 D CB 0.318 41.081 40.800 -0.061 0.000 1.331 64 D HN -0.238 nan 8.370 nan 0.000 0.432 65 S N -0.602 115.153 115.700 0.092 0.000 2.387 65 S HA 0.014 4.298 4.470 -0.310 0.000 0.226 65 S C 1.989 176.686 174.600 0.162 0.000 1.026 65 S CA 1.060 59.412 58.200 0.253 0.000 0.972 65 S CB -0.527 62.815 63.200 0.237 0.000 0.814 65 S HN 0.647 nan 8.310 nan 0.000 0.477 66 A N 1.407 124.287 122.820 0.100 0.000 1.940 66 A HA -0.139 3.995 4.320 -0.310 0.000 0.219 66 A C 2.210 179.851 177.584 0.095 0.000 1.176 66 A CA 2.011 54.098 52.037 0.083 0.000 0.631 66 A CB -1.271 17.765 19.000 0.060 0.000 0.814 66 A HN 0.470 nan 8.150 nan 0.000 0.446 67 T N 0.327 114.952 114.554 0.119 0.000 3.051 67 T HA -0.005 4.158 4.350 -0.310 0.000 0.269 67 T C 1.558 176.328 174.700 0.116 0.000 1.127 67 T CA 1.042 63.220 62.100 0.129 0.000 1.107 67 T CB -0.453 68.515 68.868 0.167 0.000 0.898 67 T HN 0.487 nan 8.240 nan 0.000 0.517 68 I N 1.482 122.117 120.570 0.108 0.000 2.335 68 I HA -0.179 3.805 4.170 -0.310 0.000 0.251 68 I C 1.968 178.114 176.117 0.047 0.000 1.129 68 I CA 1.020 62.354 61.300 0.057 0.000 1.402 68 I CB -0.367 37.649 38.000 0.028 0.000 1.069 68 I HN 0.117 nan 8.210 nan 0.000 0.424 69 D N 0.393 120.828 120.400 0.058 0.000 2.309 69 D HA -0.150 4.304 4.640 -0.310 0.000 0.212 69 D C 2.220 178.550 176.300 0.051 0.000 0.968 69 D CA 1.783 55.812 54.000 0.049 0.000 0.882 69 D CB -0.264 40.566 40.800 0.050 0.000 0.918 69 D HN 0.444 nan 8.370 nan 0.000 0.503 70 T N -2.231 112.361 114.554 0.064 0.000 3.088 70 T HA 0.086 4.250 4.350 -0.310 0.000 0.259 70 T C 2.128 176.867 174.700 0.066 0.000 1.122 70 T CA 0.024 62.166 62.100 0.069 0.000 1.095 70 T CB -0.187 68.735 68.868 0.090 0.000 0.930 70 T HN 0.116 nan 8.240 nan 0.000 0.508 71 I N 0.672 121.277 120.570 0.058 0.000 2.233 71 I HA -0.083 3.901 4.170 -0.310 0.000 0.243 71 I C 2.942 179.093 176.117 0.057 0.000 1.093 71 I CA 1.145 62.480 61.300 0.058 0.000 1.380 71 I CB -0.358 37.660 38.000 0.029 0.000 1.067 71 I HN 0.232 nan 8.210 nan 0.000 0.413 72 Q N 1.051 120.875 119.800 0.040 0.000 2.084 72 Q HA -0.126 4.028 4.340 -0.310 0.000 0.202 72 Q C -0.603 175.422 176.000 0.043 0.000 0.978 72 Q CA 1.968 57.794 55.803 0.039 0.000 0.844 72 Q CB -1.199 27.553 28.738 0.024 0.000 0.898 72 Q HN 0.274 nan 8.270 nan 0.000 0.426 73 P HA -0.144 nan 4.420 nan 0.000 0.216 73 P C 1.096 178.421 177.300 0.043 0.000 1.150 73 P CA 0.821 63.944 63.100 0.039 0.000 0.837 73 P CB -0.042 31.680 31.700 0.038 0.000 0.786 74 L N -0.868 120.386 121.223 0.052 0.000 2.017 74 L HA -0.125 4.029 4.340 -0.310 0.000 0.208 74 L C 2.220 179.119 176.870 0.048 0.000 1.073 74 L CA 1.729 56.601 54.840 0.052 0.000 0.745 74 L CB -1.010 41.090 42.059 0.069 0.000 0.894 74 L HN -0.144 nan 8.230 nan 0.000 0.432 75 I N -0.613 119.999 120.570 0.069 0.000 2.179 75 I HA -0.313 3.671 4.170 -0.310 0.000 0.242 75 I C 2.594 178.738 176.117 0.045 0.000 1.088 75 I CA 1.200 62.545 61.300 0.074 0.000 1.357 75 I CB -0.603 37.472 38.000 0.125 0.000 1.051 75 I HN 0.368 nan 8.210 nan 0.000 0.409 76 A N 0.503 123.348 122.820 0.041 0.000 1.883 76 A HA -0.269 3.865 4.320 -0.310 0.000 0.217 76 A C 1.961 179.563 177.584 0.030 0.000 1.186 76 A CA 2.235 54.291 52.037 0.031 0.000 0.624 76 A CB -0.668 18.349 19.000 0.028 0.000 0.822 76 A HN 0.355 nan 8.150 nan 0.000 0.444 77 D N -0.049 120.369 120.400 0.031 0.000 2.117 77 D HA -0.064 4.389 4.640 -0.310 0.000 0.197 77 D C 2.234 178.560 176.300 0.044 0.000 0.987 77 D CA 1.574 55.594 54.000 0.033 0.000 0.829 77 D CB -0.444 40.370 40.800 0.023 0.000 0.961 77 D HN 0.434 nan 8.370 nan 0.000 0.460 78 A N 0.471 123.306 122.820 0.025 0.000 1.898 78 A HA -0.118 4.016 4.320 -0.310 0.000 0.216 78 A C 2.532 180.136 177.584 0.035 0.000 1.181 78 A CA 1.112 53.160 52.037 0.019 0.000 0.620 78 A CB -0.683 18.292 19.000 -0.041 0.000 0.819 78 A HN 0.144 nan 8.150 nan 0.000 0.442 79 V N -0.121 119.803 119.914 0.016 0.000 2.295 79 V HA -0.242 3.692 4.120 -0.310 0.000 0.246 79 V C 3.067 179.169 176.094 0.012 0.000 1.049 79 V CA 1.913 64.217 62.300 0.006 0.000 1.024 79 V CB -1.215 30.612 31.823 0.006 0.000 0.648 79 V HN 0.612 nan 8.190 nan 0.000 0.447 80 A N -0.466 122.371 122.820 0.028 0.000 1.908 80 A HA -0.320 3.813 4.320 -0.310 0.000 0.218 80 A C 2.109 179.711 177.584 0.029 0.000 1.181 80 A CA 2.427 54.479 52.037 0.025 0.000 0.627 80 A CB -0.867 18.154 19.000 0.034 0.000 0.818 80 A HN 0.754 nan 8.150 nan 0.000 0.445 81 H N -0.541 118.515 119.070 -0.024 0.000 2.353 81 H HA -0.152 4.219 4.556 -0.308 0.000 0.300 81 H C 2.168 177.474 175.328 -0.036 0.000 1.090 81 H CA 2.141 58.172 56.048 -0.028 0.000 1.327 81 H CB -0.226 29.516 29.762 -0.032 0.000 1.383 81 H HN 0.611 nan 8.280 nan 0.000 0.508 82 Q N -0.025 119.730 119.800 -0.075 0.000 2.061 82 Q HA -0.183 3.971 4.340 -0.310 0.000 0.204 82 Q C 1.974 177.892 176.000 -0.135 0.000 0.984 82 Q CA 1.870 57.601 55.803 -0.120 0.000 0.846 82 Q CB 0.096 28.802 28.738 -0.053 0.000 0.902 82 Q HN 0.532 nan 8.270 nan 0.000 0.421 83 E N 0.228 120.373 120.200 -0.091 0.000 2.051 83 E HA -0.193 3.971 4.350 -0.310 0.000 0.192 83 E C 1.936 178.477 176.600 -0.098 0.000 0.991 83 E CA 1.209 57.564 56.400 -0.075 0.000 0.799 83 E CB -0.402 29.271 29.700 -0.044 0.000 0.748 83 E HN 0.509 nan 8.360 nan 0.000 0.449 84 A N 1.511 124.258 122.820 -0.122 0.000 1.902 84 A HA -0.167 3.966 4.320 -0.310 0.000 0.217 84 A C 2.399 179.884 177.584 -0.165 0.000 1.181 84 A CA 2.436 54.400 52.037 -0.122 0.000 0.623 84 A CB -0.445 18.494 19.000 -0.102 0.000 0.818 84 A HN 0.344 nan 8.150 nan 0.000 0.443 85 S N -2.508 113.020 115.700 -0.285 0.000 2.486 85 S HA 0.372 4.656 4.470 -0.310 0.000 0.220 85 S C 1.542 176.038 174.600 -0.173 0.000 1.011 85 S CA 1.167 59.201 58.200 -0.277 0.000 0.921 85 S CB -0.197 62.690 63.200 -0.522 0.000 0.785 85 S HN 1.947 nan 8.310 nan 0.000 0.517 86 G N 1.060 109.767 108.800 -0.154 0.000 2.155 86 G HA2 -0.276 3.497 3.960 -0.310 0.000 0.257 86 G HA3 -0.276 3.497 3.960 -0.310 0.000 0.257 86 G C -0.148 174.696 174.900 -0.094 0.000 0.983 86 G CA 0.476 45.514 45.100 -0.102 0.000 0.676 86 G HN 0.630 nan 8.290 nan 0.000 0.528 87 E N -0.309 119.821 120.200 -0.118 0.000 2.371 87 E HA 0.425 4.589 4.350 -0.310 0.000 0.257 87 E C 0.464 177.023 176.600 -0.068 0.000 1.134 87 E CA -0.233 56.121 56.400 -0.078 0.000 0.919 87 E CB 0.354 30.023 29.700 -0.051 0.000 1.025 87 E HN 0.449 nan 8.360 nan 0.000 0.438 88 Q N 1.103 120.866 119.800 -0.063 0.000 2.456 88 Q HA 0.218 4.372 4.340 -0.310 0.000 0.234 88 Q C -1.074 174.875 176.000 -0.085 0.000 1.061 88 Q CA -0.384 55.374 55.803 -0.075 0.000 0.896 88 Q CB 1.031 29.718 28.738 -0.087 0.000 1.233 88 Q HN 0.191 nan 8.270 nan 0.000 0.506 89 V N 3.568 123.435 119.914 -0.078 0.000 2.521 89 V HA 0.047 3.980 4.120 -0.310 0.000 0.286 89 V C -0.248 175.742 176.094 -0.174 0.000 1.034 89 V CA -0.245 62.001 62.300 -0.090 0.000 1.045 89 V CB 0.669 32.464 31.823 -0.048 0.000 0.974 89 V HN 0.522 nan 8.190 nan 0.000 0.480 90 L N 7.436 128.537 121.223 -0.203 0.000 2.295 90 L HA 0.509 4.663 4.340 -0.310 0.000 0.281 90 L C -0.249 176.438 176.870 -0.306 0.000 1.018 90 L CA 0.110 54.786 54.840 -0.273 0.000 0.841 90 L CB 1.457 43.319 42.059 -0.329 0.000 1.218 90 L HN 0.426 nan 8.230 nan 0.000 0.424 91 V N 5.333 125.003 119.914 -0.407 0.000 2.488 91 V HA 0.300 4.234 4.120 -0.310 0.000 0.277 91 V C 0.157 176.106 176.094 -0.242 0.000 1.046 91 V CA -0.329 61.772 62.300 -0.332 0.000 0.986 91 V CB 0.899 32.464 31.823 -0.429 0.000 0.989 91 V HN 0.721 nan 8.190 nan 0.000 0.475 92 Q N 5.494 125.086 119.800 -0.346 0.000 2.325 92 Q HA 0.692 4.846 4.340 -0.310 0.000 0.262 92 Q C -1.148 174.610 176.000 -0.403 0.000 0.968 92 Q CA -0.373 55.011 55.803 -0.698 0.000 0.877 92 Q CB 2.199 29.957 28.738 -1.633 0.000 1.253 92 Q HN 0.618 nan 8.270 nan 0.000 0.448 93 L N 1.796 122.999 121.223 -0.034 0.000 2.370 93 L HA 0.696 4.850 4.340 -0.310 0.000 0.266 93 L C -0.735 176.279 176.870 0.241 0.000 1.002 93 L CA -1.264 53.665 54.840 0.148 0.000 0.818 93 L CB 2.197 44.329 42.059 0.123 0.000 1.325 93 L HN 0.286 nan 8.230 nan 0.000 0.418 94 V N 2.933 122.852 119.914 0.008 0.000 2.448 94 V HA 0.452 4.386 4.120 -0.310 0.000 0.295 94 V C -0.088 175.999 176.094 -0.013 0.000 1.025 94 V CA -0.403 61.760 62.300 -0.228 0.000 0.859 94 V CB 2.001 33.200 31.823 -1.040 0.000 0.988 94 V HN 0.479 nan 8.190 nan 0.000 0.431 95 I N 5.187 125.800 120.570 0.071 0.000 2.312 95 I HA 0.353 4.337 4.170 -0.310 0.000 0.290 95 I C -1.048 175.278 176.117 0.347 0.000 1.008 95 I CA -0.433 61.012 61.300 0.242 0.000 1.226 95 I CB 0.888 39.013 38.000 0.208 0.000 1.371 95 I HN 0.664 nan 8.210 nan 0.000 0.468 96 Y N 7.401 127.856 120.300 0.258 0.000 2.520 96 Y HA 0.371 4.773 4.550 -0.246 0.000 0.339 96 Y C -0.501 175.479 175.900 0.134 0.000 1.113 96 Y CA -0.966 57.247 58.100 0.189 0.000 1.255 96 Y CB 0.347 38.958 38.460 0.250 0.000 1.099 96 Y HN 0.584 nan 8.280 nan 0.000 0.628 97 N N 3.365 122.086 118.700 0.034 0.000 2.330 97 N HA 0.169 4.723 4.740 -0.310 0.000 0.249 97 N C -1.125 174.372 175.510 -0.022 0.000 1.413 97 N CA -0.005 52.921 53.050 -0.208 0.000 0.817 97 N CB 0.287 38.386 38.487 -0.646 0.000 1.362 97 N HN 0.548 nan 8.380 nan 0.000 0.499 98 L N 1.918 123.016 121.223 -0.207 0.000 2.506 98 L HA 0.185 4.339 4.340 -0.310 0.000 0.281 98 L C -1.593 175.150 176.870 -0.211 0.000 1.228 98 L CA -0.834 53.700 54.840 -0.510 0.000 0.850 98 L CB 0.216 41.911 42.059 -0.605 0.000 1.110 98 L HN 0.094 nan 8.230 nan 0.000 0.496 99 P HA 0.018 nan 4.420 nan 0.000 0.271 99 P C -0.676 176.648 177.300 0.040 0.000 1.218 99 P CA -0.098 63.005 63.100 0.005 0.000 0.780 99 P CB 0.620 32.329 31.700 0.015 0.000 0.901 100 D N -0.994 119.385 120.400 -0.036 0.000 2.708 100 D HA -0.190 4.264 4.640 -0.310 0.000 0.236 100 D C 0.470 176.853 176.300 0.138 0.000 1.146 100 D CA 0.934 54.953 54.000 0.030 0.000 0.662 100 D CB -1.288 39.551 40.800 0.066 0.000 1.059 100 D HN 0.472 nan 8.370 nan 0.000 0.428 101 R N 0.804 121.298 120.500 -0.009 0.000 2.697 101 R HA 0.014 4.168 4.340 -0.310 0.000 0.265 101 R C 0.249 176.586 176.300 0.063 0.000 1.009 101 R CA 0.592 56.666 56.100 -0.044 0.000 1.099 101 R CB 0.379 30.540 30.300 -0.232 0.000 0.965 101 R HN 0.164 nan 8.270 nan 0.000 0.428 102 D N 1.668 122.142 120.400 0.124 0.000 2.705 102 D HA -0.187 4.267 4.640 -0.310 0.000 0.240 102 D C 1.268 177.652 176.300 0.139 0.000 1.137 102 D CA 0.977 55.062 54.000 0.140 0.000 0.677 102 D CB -1.731 39.114 40.800 0.074 0.000 1.049 102 D HN 0.770 nan 8.370 nan 0.000 0.427 103 c N -1.114 117.618 118.600 0.221 0.000 2.410 103 c HA 0.130 4.514 4.570 -0.310 0.000 0.281 103 c C 2.553 176.661 174.090 0.029 0.000 1.318 103 c CA 0.910 57.298 56.329 0.099 0.000 1.776 103 c CB -0.827 41.689 42.510 0.009 0.000 1.942 103 c HN 0.604 nan 8.230 nan 0.000 0.508 104 A N 0.695 123.537 122.820 0.037 0.000 2.218 104 A HA 0.633 4.767 4.320 -0.310 0.000 0.209 104 A C 1.401 178.969 177.584 -0.028 0.000 1.168 104 A CA 0.712 52.735 52.037 -0.024 0.000 0.804 104 A CB -0.651 18.329 19.000 -0.033 0.000 0.834 104 A HN 0.897 nan 8.150 nan 0.000 0.482 105 A N -0.100 122.714 122.820 -0.009 0.000 2.371 105 A HA 0.414 4.548 4.320 -0.310 0.000 0.257 105 A C 1.200 178.787 177.584 0.005 0.000 1.089 105 A CA 0.149 52.179 52.037 -0.012 0.000 0.794 105 A CB 0.315 19.305 19.000 -0.017 0.000 1.029 105 A HN 0.379 nan 8.150 nan 0.000 0.488 106 K N 0.393 120.800 120.400 0.011 0.000 2.147 106 K HA 0.044 4.178 4.320 -0.310 0.000 0.205 106 K C 0.486 177.099 176.600 0.023 0.000 1.049 106 K CA 1.543 57.839 56.287 0.015 0.000 0.936 106 K CB -0.103 32.405 32.500 0.014 0.000 0.722 106 K HN 0.860 nan 8.250 nan 0.000 0.446 107 A N -0.235 122.600 122.820 0.026 0.000 2.515 107 A HA 0.521 4.655 4.320 -0.310 0.000 0.298 107 A C -1.299 176.304 177.584 0.033 0.000 1.059 107 A CA -0.683 51.375 52.037 0.035 0.000 0.698 107 A CB 2.015 21.036 19.000 0.035 0.000 1.289 107 A HN 0.059 nan 8.150 nan 0.000 0.404 108 S N -0.218 115.506 115.700 0.039 0.000 2.541 108 S HA 0.474 4.758 4.470 -0.310 0.000 0.280 108 S C -0.573 174.032 174.600 0.007 0.000 1.112 108 S CA -0.521 57.687 58.200 0.014 0.000 0.925 108 S CB 1.423 64.619 63.200 -0.006 0.000 1.067 108 S HN 0.576 nan 8.310 nan 0.000 0.479 109 D N 2.769 123.153 120.400 -0.026 0.000 2.355 109 D HA 0.131 4.585 4.640 -0.310 0.000 0.218 109 D C 1.123 177.352 176.300 -0.118 0.000 1.004 109 D CA 0.331 54.305 54.000 -0.043 0.000 0.880 109 D CB -0.218 40.560 40.800 -0.035 0.000 0.911 109 D HN 0.700 nan 8.370 nan 0.000 0.528 110 G N 1.840 110.525 108.800 -0.192 0.000 2.305 110 G HA2 -0.046 3.728 3.960 -0.310 0.000 0.243 110 G HA3 -0.046 3.728 3.960 -0.310 0.000 0.243 110 G C 1.002 175.702 174.900 -0.334 0.000 1.288 110 G CA -0.198 44.708 45.100 -0.324 0.000 0.901 110 G HN 0.221 nan 8.290 nan 0.000 0.516 111 E N 1.449 121.377 120.200 -0.454 0.000 2.481 111 E HA 0.033 4.197 4.350 -0.310 0.000 0.195 111 E C -0.546 175.858 176.600 -0.327 0.000 1.047 111 E CA 0.012 56.176 56.400 -0.393 0.000 0.867 111 E CB 0.096 29.502 29.700 -0.489 0.000 0.858 111 E HN 0.284 nan 8.360 nan 0.000 0.513 112 F N 1.721 121.528 119.950 -0.238 0.000 2.443 112 F HA 0.429 4.769 4.527 -0.312 0.000 0.335 112 F C 0.327 175.896 175.800 -0.385 0.000 1.104 112 F CA -1.114 56.782 58.000 -0.174 0.000 1.013 112 F CB 1.129 40.067 39.000 -0.103 0.000 1.136 112 F HN -0.044 nan 8.300 nan 0.000 0.470 113 H N 4.271 123.461 119.070 0.200 0.000 2.600 113 H HA 0.320 4.691 4.556 -0.307 0.000 0.357 113 H C 0.866 176.236 175.328 0.070 0.000 1.106 113 H CA -0.557 55.552 56.048 0.100 0.000 1.193 113 H CB 2.479 32.280 29.762 0.065 0.000 1.594 113 H HN 0.554 nan 8.280 nan 0.000 0.526 114 L N 1.105 122.409 121.223 0.135 0.000 2.079 114 L HA -0.227 3.927 4.340 -0.310 0.000 0.210 114 L C 1.746 178.655 176.870 0.065 0.000 1.081 114 L CA 1.682 56.564 54.840 0.070 0.000 0.752 114 L CB -0.241 41.840 42.059 0.037 0.000 0.896 114 L HN 0.651 nan 8.230 nan 0.000 0.433 115 D N -2.042 118.408 120.400 0.083 0.000 2.363 115 D HA -0.147 4.307 4.640 -0.310 0.000 0.226 115 D C 0.670 177.001 176.300 0.052 0.000 1.020 115 D CA 0.434 54.465 54.000 0.051 0.000 0.892 115 D CB -0.242 40.578 40.800 0.033 0.000 0.900 115 D HN 0.160 nan 8.370 nan 0.000 0.531 116 D N 0.234 120.686 120.400 0.087 0.000 3.010 116 D HA 0.134 4.588 4.640 -0.310 0.000 0.347 116 D C -0.454 175.888 176.300 0.069 0.000 1.340 116 D CA -0.479 53.569 54.000 0.079 0.000 0.858 116 D CB -0.517 40.345 40.800 0.103 0.000 1.111 116 D HN -0.130 nan 8.370 nan 0.000 0.482 117 D N -0.495 119.924 120.400 0.033 0.000 2.837 117 D HA -0.170 4.284 4.640 -0.310 0.000 0.230 117 D C 1.451 177.726 176.300 -0.041 0.000 1.152 117 D CA 1.163 55.160 54.000 -0.005 0.000 0.736 117 D CB -0.926 39.867 40.800 -0.012 0.000 1.084 117 D HN 0.498 nan 8.370 nan 0.000 0.429 118 G N -0.135 108.661 108.800 -0.006 0.000 2.422 118 G HA2 -0.019 3.755 3.960 -0.310 0.000 0.218 118 G HA3 -0.019 3.755 3.960 -0.310 0.000 0.218 118 G C 1.689 176.516 174.900 -0.121 0.000 1.146 118 G CA 1.401 46.476 45.100 -0.041 0.000 0.769 118 G HN 0.604 nan 8.290 nan 0.000 0.547 119 A N 1.314 124.095 122.820 -0.064 0.000 1.877 119 A HA -0.091 4.043 4.320 -0.310 0.000 0.216 119 A C 2.296 179.826 177.584 -0.089 0.000 1.186 119 A CA 1.845 53.851 52.037 -0.051 0.000 0.620 119 A CB -0.429 18.549 19.000 -0.037 0.000 0.822 119 A HN 0.338 nan 8.150 nan 0.000 0.443 120 N N -0.032 118.595 118.700 -0.122 0.000 2.188 120 N HA -0.097 4.457 4.740 -0.310 0.000 0.184 120 N C 1.604 176.990 175.510 -0.207 0.000 1.018 120 N CA 1.376 54.337 53.050 -0.148 0.000 0.858 120 N CB -0.306 38.115 38.487 -0.109 0.000 0.989 120 N HN 0.559 nan 8.380 nan 0.000 0.426 121 K N -0.232 119.980 120.400 -0.313 0.000 2.097 121 K HA -0.139 3.994 4.320 -0.310 0.000 0.205 121 K C 1.883 178.024 176.600 -0.765 0.000 1.050 121 K CA 0.774 56.724 56.287 -0.562 0.000 0.938 121 K CB -0.209 31.807 32.500 -0.807 0.000 0.718 121 K HN 0.196 nan 8.250 nan 0.000 0.442 122 Y N 1.993 121.838 120.300 -0.759 0.000 2.200 122 Y HA -0.170 4.190 4.550 -0.317 0.000 0.290 122 Y C 2.126 178.024 175.900 -0.003 0.000 1.137 122 Y CA 1.352 59.257 58.100 -0.324 0.000 1.163 122 Y CB 0.033 38.415 38.460 -0.130 0.000 0.988 122 Y HN -0.092 nan 8.280 nan 0.000 0.518 123 R N -0.095 120.342 120.500 -0.105 0.000 2.096 123 R HA -0.218 3.936 4.340 -0.310 0.000 0.240 123 R C 2.459 178.722 176.300 -0.061 0.000 1.139 123 R CA 1.440 57.418 56.100 -0.203 0.000 0.952 123 R CB -0.794 29.198 30.300 -0.514 0.000 0.854 123 R HN 0.456 nan 8.270 nan 0.000 0.436 124 A N 0.413 123.182 122.820 -0.085 0.000 1.969 124 A HA -0.210 3.924 4.320 -0.310 0.000 0.218 124 A C 1.987 179.588 177.584 0.028 0.000 1.169 124 A CA 1.208 53.232 52.037 -0.022 0.000 0.635 124 A CB -0.685 18.297 19.000 -0.030 0.000 0.810 124 A HN 0.552 nan 8.150 nan 0.000 0.445 125 Y N 0.580 120.824 120.300 -0.093 0.000 2.145 125 Y HA -0.186 4.173 4.550 -0.318 0.000 0.286 125 Y C 2.122 177.966 175.900 -0.093 0.000 1.145 125 Y CA 2.026 60.116 58.100 -0.017 0.000 1.148 125 Y CB -0.442 38.111 38.460 0.154 0.000 0.981 125 Y HN 0.041 nan 8.280 nan 0.000 0.507 126 V N 1.205 120.960 119.914 -0.266 0.000 2.332 126 V HA -0.317 3.617 4.120 -0.310 0.000 0.248 126 V C 2.024 178.000 176.094 -0.197 0.000 1.055 126 V CA 2.273 64.385 62.300 -0.315 0.000 1.038 126 V CB -0.735 31.008 31.823 -0.133 0.000 0.651 126 V HN 0.453 nan 8.190 nan 0.000 0.450 127 D N -0.219 120.148 120.400 -0.056 0.000 2.144 127 D HA -0.147 4.307 4.640 -0.310 0.000 0.199 127 D C 2.399 178.645 176.300 -0.089 0.000 0.984 127 D CA 1.147 55.123 54.000 -0.041 0.000 0.834 127 D CB -0.249 40.568 40.800 0.027 0.000 0.955 127 D HN 0.425 nan 8.370 nan 0.000 0.465 128 R N 0.092 120.529 120.500 -0.105 0.000 2.092 128 R HA 0.019 4.173 4.340 -0.310 0.000 0.231 128 R C 2.548 178.755 176.300 -0.155 0.000 1.119 128 R CA 0.549 56.589 56.100 -0.100 0.000 0.970 128 R CB -0.172 30.094 30.300 -0.057 0.000 0.864 128 R HN 0.234 nan 8.270 nan 0.000 0.440 129 I N 0.268 120.684 120.570 -0.256 0.000 2.179 129 I HA -0.260 3.724 4.170 -0.310 0.000 0.242 129 I C 2.245 178.227 176.117 -0.226 0.000 1.088 129 I CA 1.111 62.252 61.300 -0.265 0.000 1.357 129 I CB -0.263 37.515 38.000 -0.370 0.000 1.051 129 I HN -0.038 nan 8.210 nan 0.000 0.409 130 V N 1.205 120.990 119.914 -0.215 0.000 2.287 130 V HA -0.353 3.581 4.120 -0.310 0.000 0.248 130 V C 2.765 178.762 176.094 -0.162 0.000 1.053 130 V CA 2.112 64.293 62.300 -0.198 0.000 1.027 130 V CB -1.154 30.565 31.823 -0.174 0.000 0.646 130 V HN 0.522 nan 8.190 nan 0.000 0.447 131 A N -0.271 122.475 122.820 -0.123 0.000 1.908 131 A HA -0.238 3.896 4.320 -0.310 0.000 0.218 131 A C 2.175 179.703 177.584 -0.093 0.000 1.181 131 A CA 1.889 53.871 52.037 -0.091 0.000 0.627 131 A CB -0.456 18.506 19.000 -0.064 0.000 0.818 131 A HN 0.554 nan 8.150 nan 0.000 0.445 132 E N -0.506 119.631 120.200 -0.106 0.000 2.150 132 E HA -0.096 4.068 4.350 -0.310 0.000 0.193 132 E C 1.268 177.792 176.600 -0.126 0.000 0.985 132 E CA 0.692 57.038 56.400 -0.089 0.000 0.814 132 E CB -0.317 29.338 29.700 -0.076 0.000 0.752 132 E HN 0.461 nan 8.360 nan 0.000 0.466 133 L N 0.483 121.572 121.223 -0.223 0.000 2.627 133 L HA 0.070 4.224 4.340 -0.310 0.000 0.232 133 L C 1.029 177.752 176.870 -0.245 0.000 1.150 133 L CA 0.705 55.322 54.840 -0.371 0.000 0.917 133 L CB 0.075 41.767 42.059 -0.612 0.000 1.104 133 L HN -0.149 nan 8.230 nan 0.000 0.445 134 S N -2.310 113.304 115.700 -0.143 0.000 2.730 134 S HA 0.119 4.403 4.470 -0.310 0.000 0.244 134 S C 0.840 175.409 174.600 -0.051 0.000 1.022 134 S CA -0.139 58.004 58.200 -0.096 0.000 1.014 134 S CB 0.227 63.369 63.200 -0.096 0.000 0.963 134 S HN 0.521 nan 8.310 nan 0.000 0.540 135 T N -0.190 114.344 114.554 -0.033 0.000 2.828 135 T HA 0.626 4.790 4.350 -0.310 0.000 0.290 135 T C 1.584 176.288 174.700 0.005 0.000 1.019 135 T CA -0.047 62.047 62.100 -0.010 0.000 1.031 135 T CB 1.023 69.891 68.868 0.001 0.000 1.001 135 T HN 0.045 nan 8.240 nan 0.000 0.531 136 A N 0.912 123.735 122.820 0.005 0.000 1.940 136 A HA -0.113 4.021 4.320 -0.310 0.000 0.219 136 A C 2.051 179.648 177.584 0.021 0.000 1.176 136 A CA 1.834 53.877 52.037 0.009 0.000 0.631 136 A CB -1.059 17.944 19.000 0.004 0.000 0.814 136 A HN 0.906 nan 8.150 nan 0.000 0.446 137 D N -0.098 120.318 120.400 0.027 0.000 2.117 137 D HA -0.037 4.416 4.640 -0.310 0.000 0.197 137 D C 2.277 178.620 176.300 0.071 0.000 0.987 137 D CA 1.522 55.545 54.000 0.038 0.000 0.829 137 D CB -0.471 40.352 40.800 0.038 0.000 0.961 137 D HN 0.408 nan 8.370 nan 0.000 0.460 138 A N 1.060 123.944 122.820 0.106 0.000 1.940 138 A HA -0.202 3.932 4.320 -0.310 0.000 0.219 138 A C 1.743 179.455 177.584 0.214 0.000 1.176 138 A CA 1.725 53.901 52.037 0.232 0.000 0.631 138 A CB -0.421 18.667 19.000 0.148 0.000 0.814 138 A HN 0.048 nan 8.150 nan 0.000 0.446 139 D N -0.328 120.129 120.400 0.096 0.000 2.263 139 D HA -0.080 4.373 4.640 -0.310 0.000 0.208 139 D C 1.695 178.022 176.300 0.045 0.000 0.971 139 D CA 1.055 55.091 54.000 0.061 0.000 0.867 139 D CB -0.170 40.644 40.800 0.022 0.000 0.929 139 D HN 0.541 nan 8.370 nan 0.000 0.492 140 K N -0.431 119.989 120.400 0.034 0.000 2.432 140 K HA 0.097 4.230 4.320 -0.310 0.000 0.196 140 K C 0.778 177.365 176.600 -0.022 0.000 1.038 140 K CA 0.271 56.561 56.287 0.005 0.000 0.986 140 K CB 0.542 33.041 32.500 -0.002 0.000 0.782 140 K HN 0.116 nan 8.250 nan 0.000 0.485 141 L N -0.737 120.460 121.223 -0.043 0.000 2.335 141 L HA 0.369 4.523 4.340 -0.310 0.000 0.268 141 L C -0.252 176.502 176.870 -0.193 0.000 1.016 141 L CA -1.135 53.591 54.840 -0.190 0.000 0.805 141 L CB 1.116 42.923 42.059 -0.420 0.000 1.311 141 L HN -0.007 nan 8.230 nan 0.000 0.456 142 H N -0.670 118.167 119.070 -0.388 0.000 2.569 142 H HA 0.612 4.979 4.556 -0.314 0.000 0.357 142 H C -1.543 173.459 175.328 -0.542 0.000 1.153 142 H CA -0.348 55.532 56.048 -0.280 0.000 1.193 142 H CB 1.505 31.154 29.762 -0.189 0.000 1.602 142 H HN 0.220 nan 8.280 nan 0.000 0.523 143 F N 1.219 121.062 119.950 -0.179 0.000 2.532 143 F HA 0.373 4.708 4.527 -0.319 0.000 0.321 143 F C -0.098 175.704 175.800 0.003 0.000 1.089 143 F CA -0.758 57.187 58.000 -0.091 0.000 0.926 143 F CB 2.239 41.164 39.000 -0.125 0.000 1.168 143 F HN 0.353 nan 8.300 nan 0.000 0.459 144 S N 4.141 119.942 115.700 0.167 0.000 2.498 144 S HA 0.777 5.061 4.470 -0.310 0.000 0.317 144 S C -1.031 173.766 174.600 0.328 0.000 1.090 144 S CA -0.415 57.949 58.200 0.273 0.000 1.089 144 S CB 0.227 63.568 63.200 0.234 0.000 0.997 144 S HN 0.516 nan 8.310 nan 0.000 0.470 145 I N 4.733 125.524 120.570 0.369 0.000 2.447 145 I HA 0.386 4.370 4.170 -0.310 0.000 0.287 145 I C -0.661 175.640 176.117 0.306 0.000 1.023 145 I CA -1.068 60.412 61.300 0.300 0.000 1.083 145 I CB 2.125 40.207 38.000 0.137 0.000 1.245 145 I HN 0.275 nan 8.210 nan 0.000 0.434 146 V N 7.109 127.168 119.914 0.242 0.000 2.461 146 V HA 0.298 4.232 4.120 -0.310 0.000 0.275 146 V C 0.183 176.281 176.094 0.007 0.000 1.047 146 V CA -0.361 61.968 62.300 0.048 0.000 0.955 146 V CB 1.368 33.045 31.823 -0.244 0.000 0.988 146 V HN 0.454 nan 8.190 nan 0.000 0.471 147 L N 5.429 126.670 121.223 0.029 0.000 2.262 147 L HA 0.510 4.664 4.340 -0.310 0.000 0.288 147 L C 0.074 176.966 176.870 0.037 0.000 1.035 147 L CA -0.493 54.381 54.840 0.057 0.000 0.820 147 L CB 0.755 42.861 42.059 0.078 0.000 1.204 147 L HN 0.631 nan 8.230 nan 0.000 0.424 148 E N 0.939 121.183 120.200 0.074 0.000 2.442 148 E HA -0.140 4.024 4.350 -0.310 0.000 0.177 148 E C -2.368 174.249 176.600 0.029 0.000 1.505 148 E CA -0.035 56.429 56.400 0.106 0.000 0.662 148 E CB -1.110 28.621 29.700 0.053 0.000 1.117 148 E HN 0.396 nan 8.360 nan 0.000 0.375 149 P HA 0.022 nan 4.420 nan 0.000 0.269 149 P C 0.444 177.761 177.300 0.028 0.000 1.217 149 P CA 0.306 63.352 63.100 -0.090 0.000 0.783 149 P CB 0.425 31.975 31.700 -0.249 0.000 0.898 150 D N -0.506 119.942 120.400 0.080 0.000 2.800 150 D HA -0.162 4.292 4.640 -0.310 0.000 0.232 150 D C 0.509 176.908 176.300 0.165 0.000 1.137 150 D CA 1.417 55.548 54.000 0.218 0.000 0.718 150 D CB -1.228 39.706 40.800 0.225 0.000 1.084 150 D HN 0.350 nan 8.370 nan 0.000 0.432 151 S N -1.464 114.254 115.700 0.030 0.000 3.049 151 S HA 0.236 4.520 4.470 -0.310 0.000 0.182 151 S C 2.019 176.704 174.600 0.141 0.000 0.725 151 S CA 0.060 58.224 58.200 -0.059 0.000 0.811 151 S CB -0.525 62.488 63.200 -0.312 0.000 0.801 151 S HN 0.176 nan 8.310 nan 0.000 0.627 152 L N 2.121 123.378 121.223 0.056 0.000 2.275 152 L HA 0.130 4.284 4.340 -0.310 0.000 0.215 152 L C 2.780 179.579 176.870 -0.119 0.000 1.119 152 L CA 0.959 55.826 54.840 0.044 0.000 0.790 152 L CB -1.021 41.066 42.059 0.047 0.000 0.919 152 L HN 0.675 nan 8.230 nan 0.000 0.443 153 G N 0.354 108.956 108.800 -0.331 0.000 2.450 153 G HA2 -0.294 3.480 3.960 -0.310 0.000 0.220 153 G HA3 -0.294 3.480 3.960 -0.310 0.000 0.220 153 G C 1.273 176.118 174.900 -0.091 0.000 1.130 153 G CA 1.083 45.785 45.100 -0.663 0.000 0.760 153 G HN 0.463 nan 8.290 nan 0.000 0.557 154 N N -0.226 118.582 118.700 0.180 0.000 2.309 154 N HA -0.036 4.518 4.740 -0.310 0.000 0.182 154 N C 1.962 177.546 175.510 0.123 0.000 1.018 154 N CA 0.963 54.198 53.050 0.309 0.000 0.876 154 N CB -0.137 38.533 38.487 0.306 0.000 0.972 154 N HN 0.196 nan 8.380 nan 0.000 0.434 155 M N -0.339 119.287 119.600 0.042 0.000 2.476 155 M HA -0.006 4.288 4.480 -0.310 0.000 0.262 155 M C 1.439 177.722 176.300 -0.027 0.000 1.079 155 M CA 0.699 55.987 55.300 -0.020 0.000 1.104 155 M CB 0.257 32.828 32.600 -0.048 0.000 1.409 155 M HN 0.001 nan 8.290 nan 0.000 0.467 156 V N -1.278 118.621 119.914 -0.024 0.000 2.500 156 V HA -0.075 3.858 4.120 -0.310 0.000 0.243 156 V C 2.128 178.260 176.094 0.064 0.000 1.039 156 V CA 1.976 64.260 62.300 -0.027 0.000 1.053 156 V CB -0.697 31.065 31.823 -0.101 0.000 0.695 156 V HN 0.598 nan 8.190 nan 0.000 0.463 157 T N -4.242 110.415 114.554 0.171 0.000 2.975 157 T HA 0.167 4.330 4.350 -0.310 0.000 0.257 157 T C 0.845 175.684 174.700 0.231 0.000 1.003 157 T CA 0.308 62.533 62.100 0.208 0.000 0.932 157 T CB -0.249 68.810 68.868 0.319 0.000 1.087 157 T HN 0.428 nan 8.240 nan 0.000 0.512 158 N N 0.388 119.196 118.700 0.179 0.000 2.351 158 N HA 0.315 4.869 4.740 -0.310 0.000 0.254 158 N C 0.834 176.283 175.510 -0.102 0.000 1.241 158 N CA -0.302 52.770 53.050 0.035 0.000 0.883 158 N CB 0.397 38.890 38.487 0.011 0.000 1.202 158 N HN 0.083 nan 8.380 nan 0.000 0.512 159 M N 0.691 120.313 119.600 0.036 0.000 2.686 159 M HA -0.044 4.249 4.480 -0.310 0.000 0.246 159 M C 1.478 177.780 176.300 0.003 0.000 1.096 159 M CA 1.012 56.306 55.300 -0.010 0.000 1.076 159 M CB -0.897 31.708 32.600 0.008 0.000 1.504 159 M HN 0.419 nan 8.290 nan 0.000 0.524 160 H N -1.083 117.974 119.070 -0.020 0.000 2.551 160 H HA 0.208 4.577 4.556 -0.311 0.000 0.266 160 H C 0.110 175.425 175.328 -0.022 0.000 0.977 160 H CA 0.107 56.142 56.048 -0.022 0.000 1.163 160 H CB -0.678 29.070 29.762 -0.023 0.000 1.381 160 H HN 0.085 nan 8.280 nan 0.000 0.581 161 V N 4.078 123.708 119.914 -0.473 0.000 2.432 161 V HA 0.076 4.010 4.120 -0.310 0.000 0.271 161 V C -1.261 174.738 176.094 -0.159 0.000 1.046 161 V CA -1.183 60.925 62.300 -0.320 0.000 0.945 161 V CB 1.688 33.304 31.823 -0.346 0.000 0.992 161 V HN 0.126 nan 8.190 nan 0.000 0.471 162 P HA -0.211 nan 4.420 nan 0.000 0.216 162 P C 1.687 178.942 177.300 -0.076 0.000 1.157 162 P CA 1.332 64.392 63.100 -0.067 0.000 0.880 162 P CB 0.280 31.955 31.700 -0.042 0.000 0.791 163 K N -0.797 119.559 120.400 -0.073 0.000 2.097 163 K HA -0.150 3.984 4.320 -0.310 0.000 0.206 163 K C 1.856 178.382 176.600 -0.124 0.000 1.049 163 K CA 1.673 57.919 56.287 -0.070 0.000 0.933 163 K CB -0.569 31.910 32.500 -0.035 0.000 0.717 163 K HN 0.115 nan 8.250 nan 0.000 0.442 164 c N 1.054 119.568 118.600 -0.143 0.000 2.446 164 c HA -0.055 4.328 4.570 -0.310 0.000 0.277 164 c C 2.570 176.539 174.090 -0.202 0.000 1.275 164 c CA 0.555 56.763 56.329 -0.201 0.000 1.727 164 c CB -0.805 41.615 42.510 -0.150 0.000 2.010 164 c HN 0.574 nan 8.230 nan 0.000 0.486 165 Q N 0.446 120.162 119.800 -0.140 0.000 2.112 165 Q HA -0.142 4.011 4.340 -0.310 0.000 0.206 165 Q C 2.389 178.318 176.000 -0.118 0.000 0.987 165 Q CA 1.930 57.666 55.803 -0.110 0.000 0.858 165 Q CB -0.483 28.209 28.738 -0.075 0.000 0.905 165 Q HN 0.793 nan 8.270 nan 0.000 0.420 166 G N -0.323 108.408 108.800 -0.115 0.000 2.650 166 G HA2 0.059 3.833 3.960 -0.310 0.000 0.214 166 G HA3 0.059 3.833 3.960 -0.310 0.000 0.214 166 G C 1.111 175.929 174.900 -0.136 0.000 1.136 166 G CA 0.602 45.643 45.100 -0.098 0.000 0.789 166 G HN 0.370 nan 8.290 nan 0.000 0.536 167 A N 0.042 122.718 122.820 -0.239 0.000 2.343 167 A HA 0.711 4.845 4.320 -0.310 0.000 0.223 167 A C 2.402 179.695 177.584 -0.486 0.000 1.214 167 A CA 1.178 52.987 52.037 -0.379 0.000 0.900 167 A CB -0.060 18.584 19.000 -0.593 0.000 0.942 167 A HN 0.415 nan 8.150 nan 0.000 0.507 168 A N 0.024 122.635 122.820 -0.349 0.000 1.865 168 A HA -0.138 3.996 4.320 -0.310 0.000 0.217 168 A C 2.246 179.760 177.584 -0.116 0.000 1.191 168 A CA 2.534 54.420 52.037 -0.251 0.000 0.623 168 A CB -1.311 17.598 19.000 -0.152 0.000 0.826 168 A HN 0.358 nan 8.150 nan 0.000 0.444 169 T N 0.253 114.758 114.554 -0.081 0.000 2.746 169 T HA -0.021 4.143 4.350 -0.310 0.000 0.267 169 T C 2.174 176.876 174.700 0.004 0.000 1.039 169 T CA 1.613 63.697 62.100 -0.027 0.000 1.142 169 T CB -0.461 68.391 68.868 -0.027 0.000 0.866 169 T HN 0.615 nan 8.240 nan 0.000 0.444 170 A N 0.493 123.308 122.820 -0.010 0.000 1.933 170 A HA -0.081 4.053 4.320 -0.310 0.000 0.218 170 A C 2.045 179.711 177.584 0.136 0.000 1.175 170 A CA 1.227 53.287 52.037 0.038 0.000 0.628 170 A CB -0.850 18.163 19.000 0.020 0.000 0.814 170 A HN 0.471 nan 8.150 nan 0.000 0.444 171 Y N 0.392 120.652 120.300 -0.066 0.000 2.163 171 Y HA -0.128 4.242 4.550 -0.300 0.000 0.288 171 Y C 2.347 178.232 175.900 -0.024 0.000 1.136 171 Y CA 1.260 59.321 58.100 -0.065 0.000 1.147 171 Y CB -0.655 37.780 38.460 -0.041 0.000 0.987 171 Y HN 0.337 nan 8.280 nan 0.000 0.509 172 K N 0.049 120.549 120.400 0.166 0.000 2.025 172 K HA -0.172 3.962 4.320 -0.310 0.000 0.207 172 K C 1.947 178.612 176.600 0.108 0.000 1.049 172 K CA 1.675 58.028 56.287 0.111 0.000 0.933 172 K CB -0.212 32.331 32.500 0.071 0.000 0.714 172 K HN 0.387 nan 8.250 nan 0.000 0.438 173 E N 0.016 120.272 120.200 0.094 0.000 2.106 173 E HA -0.111 4.053 4.350 -0.310 0.000 0.192 173 E C 2.157 178.849 176.600 0.153 0.000 0.984 173 E CA 0.879 57.341 56.400 0.103 0.000 0.806 173 E CB -0.087 29.652 29.700 0.065 0.000 0.750 173 E HN 0.437 nan 8.360 nan 0.000 0.458 174 G N 1.474 110.346 108.800 0.120 0.000 2.414 174 G HA2 -0.233 3.541 3.960 -0.310 0.000 0.215 174 G HA3 -0.233 3.541 3.960 -0.310 0.000 0.215 174 G C 1.603 176.697 174.900 0.323 0.000 1.188 174 G CA 0.529 45.732 45.100 0.170 0.000 0.783 174 G HN 0.104 nan 8.290 nan 0.000 0.537 175 I N 1.546 122.223 120.570 0.179 0.000 2.286 175 I HA -0.179 3.805 4.170 -0.310 0.000 0.248 175 I C 3.289 179.519 176.117 0.188 0.000 1.115 175 I CA 0.894 62.308 61.300 0.191 0.000 1.392 175 I CB -0.205 37.871 38.000 0.126 0.000 1.065 175 I HN 0.246 nan 8.210 nan 0.000 0.418 176 A N 0.254 123.180 122.820 0.177 0.000 1.908 176 A HA -0.297 3.837 4.320 -0.310 0.000 0.218 176 A C 2.302 179.989 177.584 0.171 0.000 1.181 176 A CA 1.716 53.844 52.037 0.153 0.000 0.627 176 A CB -1.039 18.044 19.000 0.138 0.000 0.818 176 A HN 0.517 nan 8.150 nan 0.000 0.445 177 Y N 1.301 121.666 120.300 0.109 0.000 2.200 177 Y HA -0.165 4.198 4.550 -0.312 0.000 0.290 177 Y C 2.682 178.625 175.900 0.073 0.000 1.137 177 Y CA 2.174 60.328 58.100 0.090 0.000 1.163 177 Y CB -0.699 37.832 38.460 0.118 0.000 0.988 177 Y HN 0.329 nan 8.280 nan 0.000 0.518 178 T N 1.129 115.769 114.554 0.144 0.000 2.746 178 T HA -0.209 3.954 4.350 -0.310 0.000 0.267 178 T C 2.019 176.676 174.700 -0.071 0.000 1.039 178 T CA 2.048 64.156 62.100 0.014 0.000 1.142 178 T CB -0.487 68.486 68.868 0.173 0.000 0.866 178 T HN 0.333 nan 8.240 nan 0.000 0.444 179 I N 1.417 121.981 120.570 -0.011 0.000 2.127 179 I HA -0.200 3.784 4.170 -0.310 0.000 0.241 179 I C 2.933 178.994 176.117 -0.095 0.000 1.075 179 I CA 1.299 62.576 61.300 -0.037 0.000 1.334 179 I CB -0.495 37.511 38.000 0.008 0.000 1.040 179 I HN 0.196 nan 8.210 nan 0.000 0.405 180 A N -0.309 122.447 122.820 -0.107 0.000 2.019 180 A HA -0.152 3.982 4.320 -0.310 0.000 0.219 180 A C 2.361 179.811 177.584 -0.223 0.000 1.164 180 A CA 1.915 53.872 52.037 -0.134 0.000 0.644 180 A CB -0.503 18.443 19.000 -0.089 0.000 0.805 180 A HN 0.408 nan 8.150 nan 0.000 0.449 181 S N -1.035 114.456 115.700 -0.349 0.000 2.527 181 S HA 0.240 4.524 4.470 -0.310 0.000 0.222 181 S C 0.723 175.172 174.600 -0.251 0.000 0.985 181 S CA 0.335 58.306 58.200 -0.382 0.000 0.921 181 S CB -0.050 62.791 63.200 -0.598 0.000 0.772 181 S HN 0.456 nan 8.310 nan 0.000 0.529 182 L N 1.849 122.951 121.223 -0.202 0.000 3.186 182 L HA 0.301 4.455 4.340 -0.310 0.000 0.292 182 L C -0.529 176.253 176.870 -0.145 0.000 1.303 182 L CA -0.178 54.555 54.840 -0.178 0.000 0.940 182 L CB 0.473 42.431 42.059 -0.169 0.000 1.358 182 L HN 0.010 nan 8.230 nan 0.000 0.581 183 Q N 2.206 121.927 119.800 -0.132 0.000 2.406 183 Q HA 0.408 4.562 4.340 -0.310 0.000 0.242 183 Q C -0.653 175.286 176.000 -0.102 0.000 1.036 183 Q CA 0.229 55.968 55.803 -0.108 0.000 0.904 183 Q CB 1.485 30.168 28.738 -0.092 0.000 1.244 183 Q HN 0.293 nan 8.270 nan 0.000 0.478 184 K N 2.248 122.586 120.400 -0.103 0.000 2.532 184 K HA 0.326 4.460 4.320 -0.310 0.000 0.265 184 K C -1.904 174.644 176.600 -0.086 0.000 0.948 184 K CA -1.707 54.523 56.287 -0.095 0.000 0.842 184 K CB 2.279 34.711 32.500 -0.114 0.000 1.392 184 K HN 0.023 nan 8.250 nan 0.000 0.436 185 P HA -0.157 nan 4.420 nan 0.000 0.222 185 P C 0.242 177.509 177.300 -0.054 0.000 1.147 185 P CA 1.346 64.425 63.100 -0.035 0.000 0.790 185 P CB 0.121 31.813 31.700 -0.013 0.000 0.780 186 N N -0.176 118.434 118.700 -0.150 0.000 2.251 186 N HA 0.079 4.633 4.740 -0.310 0.000 0.217 186 N C -0.004 175.083 175.510 -0.705 0.000 1.124 186 N CA -0.190 52.610 53.050 -0.416 0.000 0.843 186 N CB -0.120 38.280 38.487 -0.146 0.000 1.024 186 N HN 0.205 nan 8.380 nan 0.000 0.501 187 I N 0.435 120.780 120.570 -0.374 0.000 2.466 187 I HA 0.275 4.259 4.170 -0.310 0.000 0.289 187 I C -1.125 174.934 176.117 -0.098 0.000 1.026 187 I CA -0.773 60.407 61.300 -0.201 0.000 1.078 187 I CB 1.822 39.738 38.000 -0.140 0.000 1.249 187 I HN -0.195 nan 8.210 nan 0.000 0.429 188 D N 6.642 127.049 120.400 0.012 0.000 2.256 188 D HA 0.637 5.091 4.640 -0.310 0.000 0.246 188 D C -0.899 175.364 176.300 -0.062 0.000 1.042 188 D CA -0.252 53.735 54.000 -0.022 0.000 0.841 188 D CB 2.091 42.925 40.800 0.055 0.000 1.223 188 D HN 0.250 nan 8.370 nan 0.000 0.470 189 L N 2.510 123.603 121.223 -0.218 0.000 2.346 189 L HA 0.517 4.671 4.340 -0.310 0.000 0.276 189 L C -1.162 175.511 176.870 -0.328 0.000 1.006 189 L CA -0.961 53.793 54.840 -0.145 0.000 0.817 189 L CB 0.995 42.995 42.059 -0.100 0.000 1.272 189 L HN 0.369 nan 8.230 nan 0.000 0.421 190 Y N 2.964 123.279 120.300 0.025 0.000 2.326 190 Y HA 0.469 4.847 4.550 -0.287 0.000 0.329 190 Y C 0.147 176.015 175.900 -0.053 0.000 0.973 190 Y CA -0.605 57.483 58.100 -0.019 0.000 1.162 190 Y CB 1.616 40.079 38.460 0.005 0.000 1.147 190 Y HN 0.369 nan 8.280 nan 0.000 0.456 191 I N 2.803 123.393 120.570 0.034 0.000 2.496 191 I HA 0.029 4.013 4.170 -0.310 0.000 0.285 191 I C 0.307 176.343 176.117 -0.135 0.000 1.080 191 I CA -0.094 61.178 61.300 -0.047 0.000 1.404 191 I CB 0.622 38.563 38.000 -0.098 0.000 1.403 191 I HN 0.635 nan 8.210 nan 0.000 0.539 192 D N 5.043 125.391 120.400 -0.086 0.000 2.455 192 D HA 0.242 4.696 4.640 -0.310 0.000 0.241 192 D C 0.193 176.421 176.300 -0.119 0.000 1.138 192 D CA 0.158 54.104 54.000 -0.090 0.000 0.877 192 D CB 0.865 41.627 40.800 -0.063 0.000 1.187 192 D HN 0.655 nan 8.370 nan 0.000 0.451 193 A N 3.403 126.175 122.820 -0.080 0.000 2.705 193 A HA 0.657 4.791 4.320 -0.310 0.000 0.294 193 A C 0.809 178.484 177.584 0.151 0.000 1.039 193 A CA 0.460 52.513 52.037 0.026 0.000 1.005 193 A CB -0.520 18.391 19.000 -0.148 0.000 1.192 193 A HN 1.090 nan 8.150 nan 0.000 0.513 194 A N 0.424 123.276 122.820 0.054 0.000 5.700 194 A HA -0.102 4.032 4.320 -0.310 0.000 0.288 194 A C 0.305 178.067 177.584 0.297 0.000 2.009 194 A CA 1.327 53.420 52.037 0.092 0.000 0.716 194 A CB -1.380 17.433 19.000 -0.311 0.000 1.208 194 A HN 2.221 nan 8.150 nan 0.000 0.371 195 H N -1.984 117.149 119.070 0.105 0.000 2.990 195 H HA 0.557 4.923 4.556 -0.317 0.000 0.343 195 H C 0.979 175.964 175.328 -0.571 0.000 1.270 195 H CA 0.221 56.262 56.048 -0.013 0.000 1.118 195 H CB 0.925 30.734 29.762 0.079 0.000 1.861 195 H HN 1.505 nan 8.280 nan 0.000 0.544 196 G N -0.367 108.020 108.800 -0.688 0.000 2.450 196 G HA2 -0.199 3.575 3.960 -0.310 0.000 0.220 196 G HA3 -0.199 3.575 3.960 -0.310 0.000 0.220 196 G C 1.380 175.662 174.900 -1.031 0.000 1.130 196 G CA 0.675 45.153 45.100 -1.037 0.000 0.760 196 G HN 0.766 nan 8.290 nan 0.000 0.557 197 G N -1.353 106.674 108.800 -1.290 0.000 2.744 197 G HA2 -0.013 3.761 3.960 -0.310 0.000 0.211 197 G HA3 -0.013 3.761 3.960 -0.310 0.000 0.211 197 G C 1.267 175.616 174.900 -0.919 0.000 1.143 197 G CA 0.578 44.367 45.100 -2.185 0.000 0.788 197 G HN 0.362 nan 8.290 nan 0.000 0.534 198 W N 0.262 120.875 121.300 -1.144 0.000 2.924 198 W HA 0.342 4.808 4.660 -0.323 0.000 0.273 198 W C 1.560 177.946 176.519 -0.222 0.000 1.046 198 W CA 0.472 57.497 57.345 -0.533 0.000 1.788 198 W CB -0.383 28.733 29.460 -0.572 0.000 1.127 198 W HN 0.038 nan 8.180 nan 0.000 0.571 199 L N 0.776 121.909 121.223 -0.151 0.000 2.640 199 L HA 0.297 4.451 4.340 -0.310 0.000 0.230 199 L C 2.108 178.942 176.870 -0.061 0.000 1.123 199 L CA 0.621 55.411 54.840 -0.083 0.000 0.900 199 L CB -0.639 41.358 42.059 -0.102 0.000 1.146 199 L HN 0.093 nan 8.230 nan 0.000 0.484 200 G N -0.709 107.892 108.800 -0.333 0.000 2.683 200 G HA2 -0.106 3.667 3.960 -0.310 0.000 0.213 200 G HA3 -0.106 3.667 3.960 -0.310 0.000 0.213 200 G C 0.138 174.953 174.900 -0.142 0.000 1.142 200 G CA -0.465 44.472 45.100 -0.271 0.000 0.793 200 G HN 0.157 nan 8.290 nan 0.000 0.534 201 W N 1.054 122.335 121.300 -0.032 0.000 2.231 201 W HA 0.180 4.652 4.660 -0.312 0.000 0.341 201 W C 1.211 177.751 176.519 0.035 0.000 1.298 201 W CA -0.758 56.612 57.345 0.041 0.000 1.266 201 W CB 0.358 29.838 29.460 0.033 0.000 1.172 201 W HN -0.056 nan 8.180 nan 0.000 0.568 202 N N 1.521 120.402 118.700 0.302 0.000 2.060 202 N HA -0.216 4.338 4.740 -0.310 0.000 0.195 202 N C 0.969 176.540 175.510 0.103 0.000 1.028 202 N CA 1.796 54.950 53.050 0.173 0.000 0.861 202 N CB -0.312 38.282 38.487 0.178 0.000 1.029 202 N HN 0.437 nan 8.380 nan 0.000 0.428 203 D N -0.356 120.117 120.400 0.122 0.000 2.363 203 D HA 0.019 4.473 4.640 -0.310 0.000 0.220 203 D C 0.691 177.007 176.300 0.026 0.000 0.994 203 D CA 0.362 54.395 54.000 0.055 0.000 0.890 203 D CB -0.147 40.678 40.800 0.042 0.000 0.906 203 D HN 0.251 nan 8.370 nan 0.000 0.530 204 N N -0.182 118.551 118.700 0.056 0.000 2.325 204 N HA 0.088 4.642 4.740 -0.310 0.000 0.182 204 N C 1.872 177.344 175.510 -0.063 0.000 1.088 204 N CA 0.006 53.066 53.050 0.018 0.000 0.879 204 N CB 0.329 38.875 38.487 0.097 0.000 0.983 204 N HN 0.213 nan 8.380 nan 0.000 0.471 205 L N 0.320 121.472 121.223 -0.118 0.000 2.005 205 L HA -0.077 4.077 4.340 -0.310 0.000 0.207 205 L C 2.547 179.213 176.870 -0.340 0.000 1.072 205 L CA 1.117 55.799 54.840 -0.264 0.000 0.744 205 L CB -0.266 41.478 42.059 -0.524 0.000 0.895 205 L HN 0.033 nan 8.230 nan 0.000 0.433 206 R N 0.623 120.917 120.500 -0.342 0.000 2.070 206 R HA -0.103 4.051 4.340 -0.310 0.000 0.233 206 R C -0.607 175.622 176.300 -0.119 0.000 1.137 206 R CA 1.566 57.572 56.100 -0.157 0.000 0.945 206 R CB -1.649 28.630 30.300 -0.036 0.000 0.845 206 R HN 0.198 nan 8.270 nan 0.000 0.430 207 P HA -0.059 nan 4.420 nan 0.000 0.218 207 P C 0.869 178.012 177.300 -0.262 0.000 1.148 207 P CA 1.411 64.422 63.100 -0.148 0.000 0.822 207 P CB -0.030 31.602 31.700 -0.114 0.000 0.784 208 S N 0.531 116.045 115.700 -0.310 0.000 2.348 208 S HA -0.107 4.177 4.470 -0.310 0.000 0.221 208 S C 2.263 176.424 174.600 -0.733 0.000 1.033 208 S CA 1.455 59.303 58.200 -0.586 0.000 1.010 208 S CB -1.149 61.834 63.200 -0.361 0.000 0.891 208 S HN 0.195 nan 8.310 nan 0.000 0.442 209 A N 1.631 124.284 122.820 -0.279 0.000 1.908 209 A HA -0.205 3.929 4.320 -0.310 0.000 0.218 209 A C 2.010 179.495 177.584 -0.165 0.000 1.181 209 A CA 1.716 53.692 52.037 -0.102 0.000 0.627 209 A CB -0.663 18.382 19.000 0.076 0.000 0.818 209 A HN 0.575 nan 8.150 nan 0.000 0.445 210 E N -0.874 119.229 120.200 -0.161 0.000 2.110 210 E HA -0.156 4.008 4.350 -0.310 0.000 0.193 210 E C 1.920 178.422 176.600 -0.163 0.000 0.988 210 E CA 1.172 57.504 56.400 -0.112 0.000 0.804 210 E CB -0.224 29.427 29.700 -0.082 0.000 0.745 210 E HN 0.731 nan 8.360 nan 0.000 0.458 211 I N 0.269 120.650 120.570 -0.315 0.000 2.439 211 I HA -0.216 3.768 4.170 -0.310 0.000 0.251 211 I C 1.462 177.436 176.117 -0.237 0.000 1.139 211 I CA 0.639 61.765 61.300 -0.290 0.000 1.438 211 I CB 0.104 37.895 38.000 -0.348 0.000 1.085 211 I HN -0.013 nan 8.210 nan 0.000 0.427 212 F N 1.181 120.967 119.950 -0.272 0.000 2.134 212 F HA -0.199 4.147 4.527 -0.301 0.000 0.299 212 F C 2.447 178.110 175.800 -0.229 0.000 1.097 212 F CA 1.255 58.974 58.000 -0.469 0.000 1.264 212 F CB -1.216 37.090 39.000 -1.157 0.000 1.001 212 F HN -0.008 nan 8.300 nan 0.000 0.479 213 K N 0.894 121.324 120.400 0.049 0.000 2.057 213 K HA -0.191 3.943 4.320 -0.310 0.000 0.206 213 K C 2.027 178.715 176.600 0.145 0.000 1.050 213 K CA 1.562 57.986 56.287 0.228 0.000 0.935 213 K CB -0.488 32.119 32.500 0.178 0.000 0.715 213 K HN 0.344 nan 8.250 nan 0.000 0.439 214 E N -0.782 119.456 120.200 0.064 0.000 2.085 214 E HA -0.175 3.989 4.350 -0.310 0.000 0.194 214 E C 1.300 177.945 176.600 0.075 0.000 0.994 214 E CA 1.781 58.210 56.400 0.049 0.000 0.801 214 E CB -0.056 29.647 29.700 0.006 0.000 0.743 214 E HN 0.352 nan 8.360 nan 0.000 0.453 215 T N 1.432 116.043 114.554 0.094 0.000 2.777 215 T HA -0.141 4.022 4.350 -0.310 0.000 0.266 215 T C 1.744 176.529 174.700 0.141 0.000 1.040 215 T CA 1.031 63.202 62.100 0.119 0.000 1.141 215 T CB -0.244 68.709 68.868 0.141 0.000 0.868 215 T HN 0.122 nan 8.240 nan 0.000 0.444 216 L N 1.767 123.107 121.223 0.195 0.000 2.046 216 L HA -0.071 4.083 4.340 -0.310 0.000 0.208 216 L C 1.756 178.688 176.870 0.103 0.000 1.077 216 L CA 1.844 56.786 54.840 0.170 0.000 0.747 216 L CB -0.785 41.419 42.059 0.242 0.000 0.896 216 L HN 0.064 nan 8.230 nan 0.000 0.432 217 D N -0.537 119.923 120.400 0.101 0.000 2.144 217 D HA -0.180 4.274 4.640 -0.310 0.000 0.199 217 D C 2.340 178.675 176.300 0.058 0.000 0.984 217 D CA 1.426 55.466 54.000 0.067 0.000 0.834 217 D CB -0.159 40.678 40.800 0.062 0.000 0.955 217 D HN 0.369 nan 8.370 nan 0.000 0.465 218 L N 0.574 121.837 121.223 0.067 0.000 2.093 218 L HA -0.127 4.027 4.340 -0.310 0.000 0.208 218 L C 2.508 179.419 176.870 0.068 0.000 1.085 218 L CA 1.010 55.889 54.840 0.065 0.000 0.755 218 L CB -0.370 41.733 42.059 0.073 0.000 0.904 218 L HN -0.026 nan 8.230 nan 0.000 0.435 219 A N 0.225 123.088 122.820 0.071 0.000 1.940 219 A HA -0.220 3.914 4.320 -0.310 0.000 0.219 219 A C 2.332 179.936 177.584 0.033 0.000 1.176 219 A CA 1.567 53.637 52.037 0.056 0.000 0.631 219 A CB -0.475 18.553 19.000 0.047 0.000 0.814 219 A HN 0.357 nan 8.150 nan 0.000 0.446 220 R N -0.581 119.937 120.500 0.030 0.000 2.235 220 R HA -0.046 4.108 4.340 -0.310 0.000 0.213 220 R C 1.988 178.300 176.300 0.019 0.000 1.059 220 R CA 1.076 57.185 56.100 0.016 0.000 0.997 220 R CB -0.164 30.144 30.300 0.013 0.000 0.884 220 R HN 0.685 nan 8.270 nan 0.000 0.462 221 Q N -0.061 119.758 119.800 0.030 0.000 2.435 221 Q HA -0.003 4.151 4.340 -0.310 0.000 0.207 221 Q C 1.506 177.527 176.000 0.035 0.000 0.956 221 Q CA 0.799 56.621 55.803 0.031 0.000 0.917 221 Q CB 0.284 29.043 28.738 0.036 0.000 0.997 221 Q HN 0.408 nan 8.270 nan 0.000 0.497 222 I N -1.021 119.573 120.570 0.040 0.000 2.899 222 I HA -0.006 3.978 4.170 -0.310 0.000 0.257 222 I C 0.451 176.579 176.117 0.018 0.000 1.115 222 I CA 0.666 61.994 61.300 0.047 0.000 1.451 222 I CB 0.761 38.811 38.000 0.083 0.000 1.251 222 I HN -0.166 nan 8.210 nan 0.000 0.456 223 T N 2.743 117.296 114.554 -0.000 0.000 2.893 223 T HA 0.246 4.409 4.350 -0.310 0.000 0.324 223 T C -1.946 172.744 174.700 -0.016 0.000 1.082 223 T CA -1.082 61.006 62.100 -0.019 0.000 0.983 223 T CB 1.789 70.630 68.868 -0.046 0.000 1.005 223 T HN -0.140 nan 8.240 nan 0.000 0.475 224 P HA -0.182 nan 4.420 nan 0.000 0.218 224 P C 0.919 178.209 177.300 -0.016 0.000 1.165 224 P CA 1.360 64.454 63.100 -0.010 0.000 0.922 224 P CB 0.169 31.862 31.700 -0.010 0.000 0.794 225 N N -1.104 117.582 118.700 -0.024 0.000 2.320 225 N HA 0.241 4.794 4.740 -0.310 0.000 0.237 225 N C -0.019 175.466 175.510 -0.042 0.000 1.129 225 N CA -0.095 52.937 53.050 -0.030 0.000 0.854 225 N CB 0.035 38.504 38.487 -0.030 0.000 1.083 225 N HN 0.081 nan 8.380 nan 0.000 0.504 226 A N 1.121 123.917 122.820 -0.040 0.000 2.540 226 A HA 0.302 4.435 4.320 -0.310 0.000 0.239 226 A C 0.941 178.486 177.584 -0.065 0.000 1.061 226 A CA 0.291 52.297 52.037 -0.052 0.000 0.758 226 A CB 0.034 19.009 19.000 -0.041 0.000 0.991 226 A HN 0.311 nan 8.150 nan 0.000 0.502 227 T N -1.041 113.460 114.554 -0.088 0.000 2.887 227 T HA 0.737 4.901 4.350 -0.310 0.000 0.292 227 T C -0.227 174.382 174.700 -0.153 0.000 1.087 227 T CA -0.068 61.956 62.100 -0.127 0.000 1.009 227 T CB 1.032 69.820 68.868 -0.134 0.000 1.203 227 T HN 1.829 nan 8.240 nan 0.000 0.518 228 V N -0.517 119.260 119.914 -0.227 0.000 3.074 228 V HA 0.793 4.727 4.120 -0.310 0.000 0.314 228 V C 1.222 177.109 176.094 -0.344 0.000 1.117 228 V CA -1.158 60.985 62.300 -0.261 0.000 1.014 228 V CB 1.737 33.430 31.823 -0.216 0.000 1.057 228 V HN 0.979 nan 8.190 nan 0.000 0.438 229 R N 1.432 121.681 120.500 -0.418 0.000 2.093 229 R HA 0.485 4.639 4.340 -0.310 0.000 0.224 229 R C 0.855 176.913 176.300 -0.403 0.000 1.101 229 R CA 1.859 57.689 56.100 -0.451 0.000 0.979 229 R CB -0.316 29.570 30.300 -0.690 0.000 0.877 229 R HN 1.485 nan 8.270 nan 0.000 0.441 230 G N -1.755 106.803 108.800 -0.404 0.000 2.564 230 G HA2 0.158 3.932 3.960 -0.310 0.000 0.139 230 G HA3 0.158 3.932 3.960 -0.310 0.000 0.139 230 G C -1.655 173.217 174.900 -0.046 0.000 1.147 230 G CA -0.451 44.521 45.100 -0.214 0.000 1.031 230 G HN 0.050 nan 8.290 nan 0.000 0.482 231 L N 0.536 121.690 121.223 -0.116 0.000 2.354 231 L HA 0.815 4.969 4.340 -0.310 0.000 0.264 231 L C 0.093 176.945 176.870 -0.029 0.000 1.008 231 L CA -1.054 53.656 54.840 -0.216 0.000 0.819 231 L CB 2.248 43.934 42.059 -0.621 0.000 1.339 231 L HN 0.904 nan 8.230 nan 0.000 0.420 232 A N 2.870 125.669 122.820 -0.035 0.000 2.318 232 A HA 0.857 4.991 4.320 -0.310 0.000 0.324 232 A C -0.697 176.908 177.584 0.034 0.000 1.170 232 A CA -0.482 51.529 52.037 -0.044 0.000 0.810 232 A CB 0.923 19.845 19.000 -0.129 0.000 1.198 232 A HN 0.676 nan 8.150 nan 0.000 0.484 233 I N -0.926 119.718 120.570 0.123 0.000 2.892 233 I HA 0.741 4.725 4.170 -0.310 0.000 0.306 233 I C 0.315 176.549 176.117 0.195 0.000 1.078 233 I CA -0.923 60.515 61.300 0.229 0.000 1.032 233 I CB 1.973 40.194 38.000 0.369 0.000 1.229 233 I HN 0.645 nan 8.210 nan 0.000 0.435 234 N N 1.437 120.290 118.700 0.254 0.000 2.800 234 N HA -0.151 4.403 4.740 -0.310 0.000 0.250 234 N C -0.522 175.041 175.510 0.087 0.000 1.078 234 N CA 0.884 54.052 53.050 0.198 0.000 0.804 234 N CB -0.941 37.669 38.487 0.205 0.000 1.135 234 N HN 0.526 nan 8.380 nan 0.000 0.565 235 V N 0.815 120.769 119.914 0.066 0.000 2.509 235 V HA 0.039 3.973 4.120 -0.310 0.000 0.297 235 V C 1.388 177.504 176.094 0.037 0.000 1.014 235 V CA 1.130 63.445 62.300 0.024 0.000 1.127 235 V CB 0.741 32.551 31.823 -0.021 0.000 0.925 235 V HN 0.505 nan 8.190 nan 0.000 0.480 236 S N 2.080 117.783 115.700 0.005 0.000 3.127 236 S HA -0.197 4.087 4.470 -0.310 0.000 0.281 236 S C 0.602 175.075 174.600 -0.213 0.000 1.293 236 S CA 1.455 59.601 58.200 -0.090 0.000 1.156 236 S CB -1.234 61.936 63.200 -0.050 0.000 1.389 236 S HN 0.897 nan 8.310 nan 0.000 0.672 237 N N -0.820 117.766 118.700 -0.189 0.000 2.776 237 N HA 0.572 5.126 4.740 -0.310 0.000 0.319 237 N C 0.104 175.417 175.510 -0.327 0.000 1.316 237 N CA -0.319 52.610 53.050 -0.202 0.000 0.890 237 N CB 0.580 38.981 38.487 -0.143 0.000 1.165 237 N HN 0.205 nan 8.380 nan 0.000 0.596 238 Y N -1.061 119.281 120.300 0.070 0.000 2.610 238 Y HA 0.325 4.709 4.550 -0.277 0.000 0.254 238 Y C -0.147 175.836 175.900 0.138 0.000 1.110 238 Y CA -0.726 57.430 58.100 0.094 0.000 1.238 238 Y CB 0.204 38.723 38.460 0.097 0.000 1.322 238 Y HN 0.229 nan 8.280 nan 0.000 0.547 239 N N 4.216 123.107 118.700 0.318 0.000 2.412 239 N HA 0.034 4.588 4.740 -0.310 0.000 0.254 239 N C -2.594 173.075 175.510 0.265 0.000 1.232 239 N CA -1.016 52.237 53.050 0.339 0.000 0.880 239 N CB 0.199 38.939 38.487 0.422 0.000 1.076 239 N HN 0.086 nan 8.380 nan 0.000 0.458 240 P HA -0.012 nan 4.420 nan 0.000 0.274 240 P C 0.426 177.877 177.300 0.251 0.000 1.237 240 P CA -0.174 63.051 63.100 0.208 0.000 0.793 240 P CB 0.799 32.589 31.700 0.151 0.000 0.977 241 Y N 2.236 122.609 120.300 0.122 0.000 2.130 241 Y HA 0.007 4.367 4.550 -0.316 0.000 0.287 241 Y C 0.834 176.812 175.900 0.131 0.000 1.124 241 Y CA 1.678 59.853 58.100 0.127 0.000 1.118 241 Y CB 0.166 38.675 38.460 0.082 0.000 0.994 241 Y HN 0.222 nan 8.280 nan 0.000 0.497 242 K N 0.644 121.091 120.400 0.079 0.000 2.450 242 K HA 0.214 4.348 4.320 -0.310 0.000 0.257 242 K C -0.586 176.050 176.600 0.060 0.000 0.953 242 K CA -0.499 55.778 56.287 -0.015 0.000 0.844 242 K CB 1.824 34.222 32.500 -0.170 0.000 1.103 242 K HN -0.020 nan 8.250 nan 0.000 0.429 243 T N 1.561 116.178 114.554 0.104 0.000 2.918 243 T HA 0.098 4.262 4.350 -0.310 0.000 0.302 243 T C 1.137 175.866 174.700 0.048 0.000 1.045 243 T CA -0.153 62.001 62.100 0.089 0.000 1.114 243 T CB 0.555 69.495 68.868 0.120 0.000 0.965 243 T HN 0.438 nan 8.240 nan 0.000 0.540 244 R N 2.563 123.072 120.500 0.016 0.000 2.128 244 R HA 0.350 4.504 4.340 -0.310 0.000 0.211 244 R C 0.563 176.845 176.300 -0.031 0.000 1.067 244 R CA 0.554 56.651 56.100 -0.006 0.000 1.010 244 R CB -0.405 29.890 30.300 -0.008 0.000 0.922 244 R HN 0.622 nan 8.270 nan 0.000 0.457 245 A N 1.484 124.274 122.820 -0.051 0.000 2.605 245 A HA 0.361 4.495 4.320 -0.310 0.000 0.293 245 A C -0.377 177.123 177.584 -0.139 0.000 1.216 245 A CA -0.656 51.326 52.037 -0.091 0.000 0.742 245 A CB 0.591 19.537 19.000 -0.090 0.000 1.170 245 A HN 0.092 nan 8.150 nan 0.000 0.443 246 R N 2.133 122.532 120.500 -0.168 0.000 2.523 246 R HA 0.024 4.177 4.340 -0.310 0.000 0.281 246 R C -0.375 175.727 176.300 -0.330 0.000 0.969 246 R CA 0.534 56.483 56.100 -0.251 0.000 1.093 246 R CB 0.434 30.509 30.300 -0.375 0.000 0.917 246 R HN 0.686 nan 8.270 nan 0.000 0.408 247 E N 3.388 123.311 120.200 -0.461 0.000 2.343 247 E HA -0.022 4.142 4.350 -0.310 0.000 0.269 247 E C 0.139 176.377 176.600 -0.603 0.000 1.047 247 E CA -0.436 55.571 56.400 -0.654 0.000 0.874 247 E CB 0.961 29.909 29.700 -1.253 0.000 1.033 247 E HN 0.570 nan 8.360 nan 0.000 0.409 248 D N 1.075 121.205 120.400 -0.450 0.000 2.182 248 D HA -0.188 4.266 4.640 -0.310 0.000 0.201 248 D C 1.696 177.890 176.300 -0.177 0.000 0.986 248 D CA 1.323 55.161 54.000 -0.270 0.000 0.847 248 D CB -0.215 40.493 40.800 -0.153 0.000 0.942 248 D HN 0.568 nan 8.370 nan 0.000 0.467 249 Y N 0.374 120.605 120.300 -0.116 0.000 2.574 249 Y HA 0.004 4.367 4.550 -0.311 0.000 0.294 249 Y C 1.908 177.798 175.900 -0.016 0.000 1.142 249 Y CA 1.055 59.145 58.100 -0.017 0.000 1.314 249 Y CB -1.572 36.898 38.460 0.018 0.000 0.991 249 Y HN -0.061 nan 8.280 nan 0.000 0.555 250 T N -2.533 111.910 114.554 -0.184 0.000 3.107 250 T HA 0.104 4.268 4.350 -0.310 0.000 0.249 250 T C 0.221 174.889 174.700 -0.054 0.000 1.096 250 T CA -0.368 61.589 62.100 -0.238 0.000 1.012 250 T CB -0.501 68.059 68.868 -0.514 0.000 0.977 250 T HN 0.437 nan 8.240 nan 0.000 0.527 251 E N 0.707 120.864 120.200 -0.071 0.000 2.465 251 E HA 0.049 4.213 4.350 -0.310 0.000 0.260 251 E C -0.513 176.083 176.600 -0.006 0.000 0.980 251 E CA 0.167 56.400 56.400 -0.278 0.000 0.927 251 E CB 0.006 29.448 29.700 -0.429 0.000 0.934 251 E HN 0.663 nan 8.360 nan 0.000 0.459 252 W N 0.299 121.711 121.300 0.186 0.000 2.279 252 W HA -0.236 4.237 4.660 -0.311 0.000 0.275 252 W C 0.452 177.110 176.519 0.231 0.000 1.083 252 W CA -0.183 57.316 57.345 0.256 0.000 0.504 252 W CB -1.358 28.315 29.460 0.354 0.000 2.112 252 W HN 0.395 nan 8.180 nan 0.000 1.261 253 N N 1.333 120.110 118.700 0.128 0.000 2.407 253 N HA 0.228 4.782 4.740 -0.310 0.000 0.277 253 N C 0.527 176.084 175.510 0.078 0.000 0.995 253 N CA -0.315 52.634 53.050 -0.168 0.000 0.903 253 N CB 0.803 38.816 38.487 -0.789 0.000 1.218 253 N HN -0.049 nan 8.380 nan 0.000 0.487 254 N N 1.753 120.512 118.700 0.097 0.000 2.515 254 N HA -0.004 4.549 4.740 -0.310 0.000 0.185 254 N C 0.173 175.694 175.510 0.020 0.000 1.109 254 N CA 0.263 53.410 53.050 0.162 0.000 0.903 254 N CB 0.300 38.862 38.487 0.125 0.000 0.969 254 N HN 0.531 nan 8.380 nan 0.000 0.450 255 A N 0.812 123.618 122.820 -0.024 0.000 3.282 255 A HA 0.169 4.303 4.320 -0.310 0.000 0.287 255 A C 0.489 178.097 177.584 0.041 0.000 1.366 255 A CA -0.701 51.289 52.037 -0.078 0.000 1.069 255 A CB -1.025 17.926 19.000 -0.083 0.000 1.109 255 A HN 0.357 nan 8.150 nan 0.000 0.638 256 Y N -0.806 119.559 120.300 0.108 0.000 2.583 256 Y HA 0.292 4.658 4.550 -0.307 0.000 0.293 256 Y C 0.047 176.001 175.900 0.089 0.000 1.157 256 Y CA -0.447 57.696 58.100 0.071 0.000 1.315 256 Y CB -0.509 37.902 38.460 -0.082 0.000 1.021 256 Y HN 0.462 nan 8.280 nan 0.000 0.536 257 D N -2.064 118.280 120.400 -0.093 0.000 2.610 257 D HA 0.160 4.614 4.640 -0.310 0.000 0.271 257 D C 0.434 176.759 176.300 0.042 0.000 1.174 257 D CA -0.784 53.249 54.000 0.056 0.000 0.949 257 D CB 0.641 41.478 40.800 0.062 0.000 1.430 257 D HN -0.115 nan 8.370 nan 0.000 0.467 258 E N -0.290 119.982 120.200 0.120 0.000 2.208 258 E HA -0.048 4.116 4.350 -0.310 0.000 0.193 258 E C 1.329 177.910 176.600 -0.033 0.000 0.988 258 E CA 0.484 56.981 56.400 0.162 0.000 0.828 258 E CB -0.190 29.687 29.700 0.295 0.000 0.763 258 E HN 0.653 nan 8.360 nan 0.000 0.478 259 W N 2.808 123.788 121.300 -0.535 0.000 2.358 259 W HA -0.092 4.377 4.660 -0.318 0.000 0.303 259 W C 1.690 177.965 176.519 -0.407 0.000 1.208 259 W CA 1.317 58.236 57.345 -0.710 0.000 1.274 259 W CB -0.268 28.567 29.460 -1.040 0.000 1.138 259 W HN -0.018 nan 8.180 nan 0.000 0.515 260 N N -0.723 117.755 118.700 -0.370 0.000 2.309 260 N HA -0.227 4.327 4.740 -0.310 0.000 0.182 260 N C 1.543 176.875 175.510 -0.297 0.000 1.018 260 N CA 1.386 54.131 53.050 -0.509 0.000 0.876 260 N CB -0.847 37.228 38.487 -0.685 0.000 0.972 260 N HN 0.207 nan 8.380 nan 0.000 0.434 261 Y N 2.552 122.663 120.300 -0.316 0.000 2.145 261 Y HA -0.152 4.203 4.550 -0.326 0.000 0.286 261 Y C 2.306 178.018 175.900 -0.314 0.000 1.145 261 Y CA 0.747 58.713 58.100 -0.224 0.000 1.148 261 Y CB -0.676 37.717 38.460 -0.111 0.000 0.981 261 Y HN -0.241 nan 8.280 nan 0.000 0.507 262 V N 0.698 120.256 119.914 -0.592 0.000 2.252 262 V HA -0.374 3.560 4.120 -0.310 0.000 0.249 262 V C 2.368 178.127 176.094 -0.558 0.000 1.056 262 V CA 2.585 64.300 62.300 -0.974 0.000 1.022 262 V CB -0.651 30.604 31.823 -0.947 0.000 0.641 262 V HN 0.309 nan 8.190 nan 0.000 0.445 263 K N 0.074 120.168 120.400 -0.509 0.000 2.148 263 K HA -0.145 3.989 4.320 -0.310 0.000 0.204 263 K C 2.210 178.683 176.600 -0.210 0.000 1.050 263 K CA 1.844 57.894 56.287 -0.396 0.000 0.942 263 K CB -0.384 31.770 32.500 -0.577 0.000 0.724 263 K HN 0.761 nan 8.250 nan 0.000 0.446 264 T N -0.594 113.870 114.554 -0.151 0.000 2.978 264 T HA -0.045 4.119 4.350 -0.310 0.000 0.262 264 T C 1.782 176.566 174.700 0.141 0.000 1.063 264 T CA 0.441 62.546 62.100 0.009 0.000 1.140 264 T CB -0.080 68.818 68.868 0.050 0.000 0.886 264 T HN 0.025 nan 8.240 nan 0.000 0.470 265 L N 1.531 122.802 121.223 0.081 0.000 2.162 265 L HA 0.195 4.349 4.340 -0.310 0.000 0.205 265 L C 2.548 179.565 176.870 0.245 0.000 1.086 265 L CA 1.533 56.489 54.840 0.194 0.000 0.778 265 L CB -1.210 40.874 42.059 0.042 0.000 0.928 265 L HN 0.202 nan 8.230 nan 0.000 0.446 266 T N 1.082 115.726 114.554 0.151 0.000 2.653 266 T HA -0.146 4.018 4.350 -0.310 0.000 0.268 266 T C -0.547 174.212 174.700 0.098 0.000 1.035 266 T CA 2.283 64.487 62.100 0.173 0.000 1.154 266 T CB -1.115 67.814 68.868 0.103 0.000 0.862 266 T HN 0.311 nan 8.240 nan 0.000 0.441 267 P HA -0.072 nan 4.420 nan 0.000 0.218 267 P C 0.816 178.023 177.300 -0.155 0.000 1.148 267 P CA 1.290 64.318 63.100 -0.121 0.000 0.822 267 P CB -0.108 31.441 31.700 -0.252 0.000 0.784 268 H N -1.360 117.751 119.070 0.068 0.000 2.395 268 H HA 0.038 4.408 4.556 -0.311 0.000 0.299 268 H C 1.958 177.340 175.328 0.089 0.000 1.070 268 H CA 0.841 56.930 56.048 0.068 0.000 1.356 268 H CB -0.860 28.941 29.762 0.064 0.000 1.401 268 H HN 0.019 nan 8.280 nan 0.000 0.524 269 L N 0.338 121.701 121.223 0.233 0.000 2.012 269 L HA -0.240 3.914 4.340 -0.310 0.000 0.210 269 L C 2.299 179.280 176.870 0.185 0.000 1.073 269 L CA 1.465 56.447 54.840 0.237 0.000 0.748 269 L CB -0.522 41.699 42.059 0.269 0.000 0.891 269 L HN 0.362 nan 8.230 nan 0.000 0.431 270 Q N -0.100 119.773 119.800 0.121 0.000 2.084 270 Q HA -0.194 3.960 4.340 -0.310 0.000 0.202 270 Q C 2.453 178.490 176.000 0.061 0.000 0.978 270 Q CA 1.639 57.486 55.803 0.074 0.000 0.844 270 Q CB -0.304 28.458 28.738 0.040 0.000 0.898 270 Q HN 0.573 nan 8.270 nan 0.000 0.426 271 A N 0.657 123.508 122.820 0.052 0.000 1.972 271 A HA -0.122 4.012 4.320 -0.310 0.000 0.219 271 A C 2.183 179.807 177.584 0.066 0.000 1.169 271 A CA 1.608 53.671 52.037 0.043 0.000 0.635 271 A CB -0.534 18.482 19.000 0.027 0.000 0.810 271 A HN 0.343 nan 8.150 nan 0.000 0.446 272 V N -4.035 115.938 119.914 0.099 0.000 3.608 272 V HA 0.509 4.442 4.120 -0.310 0.000 0.269 272 V C 1.269 177.434 176.094 0.119 0.000 1.245 272 V CA 0.757 63.119 62.300 0.104 0.000 1.138 272 V CB -0.777 31.114 31.823 0.113 0.000 0.841 272 V HN 1.563 nan 8.190 nan 0.000 0.451 273 G N 0.210 109.080 108.800 0.118 0.000 2.171 273 G HA2 -0.287 3.487 3.960 -0.310 0.000 0.238 273 G HA3 -0.287 3.487 3.960 -0.310 0.000 0.238 273 G C -0.410 174.562 174.900 0.120 0.000 1.039 273 G CA 0.286 45.441 45.100 0.090 0.000 0.759 273 G HN 0.808 nan 8.290 nan 0.000 0.501 274 F N 1.967 121.929 119.950 0.021 0.000 2.443 274 F HA 0.667 5.003 4.527 -0.318 0.000 0.335 274 F C -1.785 173.998 175.800 -0.028 0.000 1.104 274 F CA -2.604 55.400 58.000 0.006 0.000 1.013 274 F CB 1.750 40.778 39.000 0.046 0.000 1.136 274 F HN -0.015 nan 8.300 nan 0.000 0.470 275 P HA 0.085 nan 4.420 nan 0.000 0.267 275 P C -0.995 176.207 177.300 -0.164 0.000 1.205 275 P CA -0.029 62.857 63.100 -0.358 0.000 0.765 275 P CB 0.947 32.363 31.700 -0.472 0.000 0.828 276 A N 3.820 126.617 122.820 -0.039 0.000 3.282 276 A HA 0.174 4.308 4.320 -0.310 0.000 0.287 276 A C 0.248 177.868 177.584 0.060 0.000 1.366 276 A CA -0.239 51.816 52.037 0.030 0.000 1.069 276 A CB -0.355 18.737 19.000 0.153 0.000 1.109 276 A HN 0.394 nan 8.150 nan 0.000 0.638 277 Q N -0.123 119.634 119.800 -0.072 0.000 2.309 277 Q HA 0.662 4.816 4.340 -0.310 0.000 0.264 277 Q C -1.397 174.607 176.000 0.007 0.000 1.008 277 Q CA -0.049 55.808 55.803 0.090 0.000 0.853 277 Q CB 1.985 30.782 28.738 0.099 0.000 1.314 277 Q HN 0.497 nan 8.270 nan 0.000 0.448 278 F N 1.663 121.693 119.950 0.132 0.000 2.563 278 F HA 0.566 4.896 4.527 -0.328 0.000 0.316 278 F C 0.388 176.162 175.800 -0.043 0.000 1.076 278 F CA -1.198 56.845 58.000 0.071 0.000 0.921 278 F CB 1.659 40.669 39.000 0.016 0.000 1.209 278 F HN 0.369 nan 8.300 nan 0.000 0.462 279 I N 0.209 120.746 120.570 -0.055 0.000 2.562 279 I HA 0.851 4.835 4.170 -0.310 0.000 0.301 279 I C -1.426 174.657 176.117 -0.057 0.000 1.003 279 I CA -1.101 60.063 61.300 -0.227 0.000 1.127 279 I CB 1.921 39.563 38.000 -0.598 0.000 1.304 279 I HN 0.234 nan 8.210 nan 0.000 0.446 280 V N 3.511 123.406 119.914 -0.032 0.000 2.443 280 V HA 0.263 4.197 4.120 -0.310 0.000 0.293 280 V C -0.514 175.611 176.094 0.052 0.000 1.021 280 V CA -0.410 61.932 62.300 0.071 0.000 0.848 280 V CB 1.391 33.319 31.823 0.176 0.000 0.998 280 V HN 0.763 nan 8.190 nan 0.000 0.424 281 D N 3.861 124.294 120.400 0.056 0.000 2.417 281 D HA 0.184 4.638 4.640 -0.310 0.000 0.250 281 D C 0.384 176.747 176.300 0.106 0.000 1.166 281 D CA 0.375 54.418 54.000 0.071 0.000 0.881 281 D CB 1.217 42.028 40.800 0.018 0.000 1.164 281 D HN 0.504 nan 8.370 nan 0.000 0.467 282 Q N 2.363 122.249 119.800 0.143 0.000 2.086 282 Q HA 0.181 4.335 4.340 -0.310 0.000 0.220 282 Q C 1.435 177.352 176.000 -0.138 0.000 0.792 282 Q CA -0.148 55.717 55.803 0.103 0.000 1.062 282 Q CB 1.240 30.096 28.738 0.197 0.000 1.198 282 Q HN 0.651 nan 8.270 nan 0.000 0.466 283 G N 1.010 109.536 108.800 -0.456 0.000 2.470 283 G HA2 -0.206 3.568 3.960 -0.310 0.000 0.220 283 G HA3 -0.206 3.568 3.960 -0.310 0.000 0.220 283 G C 1.195 175.741 174.900 -0.591 0.000 1.121 283 G CA 0.328 44.736 45.100 -1.153 0.000 0.766 283 G HN 0.139 nan 8.290 nan 0.000 0.553 284 R N -0.206 120.109 120.500 -0.309 0.000 2.690 284 R HA 0.258 4.412 4.340 -0.310 0.000 0.419 284 R C 0.544 176.843 176.300 -0.002 0.000 1.090 284 R CA -0.074 55.917 56.100 -0.181 0.000 1.064 284 R CB 0.814 30.979 30.300 -0.225 0.000 1.391 284 R HN 0.121 nan 8.270 nan 0.000 0.586 285 S N -0.225 115.480 115.700 0.009 0.000 2.554 285 S HA 0.068 4.352 4.470 -0.310 0.000 0.226 285 S C 1.611 176.273 174.600 0.105 0.000 0.980 285 S CA 0.052 58.315 58.200 0.105 0.000 0.939 285 S CB 1.072 64.349 63.200 0.127 0.000 0.832 285 S HN 0.576 nan 8.310 nan 0.000 0.486 286 G N 1.757 110.602 108.800 0.074 0.000 2.422 286 G HA2 -0.114 3.660 3.960 -0.310 0.000 0.218 286 G HA3 -0.114 3.660 3.960 -0.310 0.000 0.218 286 G C 0.646 175.577 174.900 0.053 0.000 1.140 286 G CA 0.246 45.393 45.100 0.078 0.000 0.775 286 G HN 0.371 nan 8.290 nan 0.000 0.545 287 R N 0.583 121.104 120.500 0.035 0.000 2.437 287 R HA 0.444 4.598 4.340 -0.310 0.000 0.310 287 R C -0.610 175.705 176.300 0.024 0.000 0.955 287 R CA -0.429 55.678 56.100 0.011 0.000 0.851 287 R CB 1.219 31.501 30.300 -0.030 0.000 1.161 287 R HN 0.224 nan 8.270 nan 0.000 0.446 288 E N 1.345 121.552 120.200 0.012 0.000 2.302 288 E HA 0.330 4.493 4.350 -0.310 0.000 0.255 288 E C 0.173 176.757 176.600 -0.026 0.000 1.099 288 E CA -0.357 56.045 56.400 0.004 0.000 0.929 288 E CB 1.080 30.774 29.700 -0.010 0.000 1.203 288 E HN 0.840 nan 8.360 nan 0.000 0.459 289 G N 0.997 109.771 108.800 -0.042 0.000 2.198 289 G HA2 -0.259 3.515 3.960 -0.310 0.000 0.260 289 G HA3 -0.259 3.515 3.960 -0.310 0.000 0.260 289 G C 0.565 175.444 174.900 -0.035 0.000 1.025 289 G CA 0.862 45.929 45.100 -0.054 0.000 0.769 289 G HN 0.560 nan 8.290 nan 0.000 0.507 290 I N -3.728 116.828 120.570 -0.024 0.000 3.968 290 I HA 0.499 4.483 4.170 -0.310 0.000 0.328 290 I C 0.953 177.040 176.117 -0.050 0.000 1.290 290 I CA -0.247 61.019 61.300 -0.057 0.000 1.163 290 I CB 0.196 38.138 38.000 -0.096 0.000 1.024 290 I HN 0.082 nan 8.210 nan 0.000 0.413 291 R N 0.899 121.414 120.500 0.026 0.000 2.803 291 R HA 0.416 4.570 4.340 -0.310 0.000 0.276 291 R C 0.729 177.118 176.300 0.149 0.000 0.978 291 R CA 0.161 56.289 56.100 0.046 0.000 0.939 291 R CB 1.804 32.123 30.300 0.031 0.000 1.179 291 R HN 0.163 nan 8.270 nan 0.000 0.472 292 T N -2.558 112.048 114.554 0.087 0.000 3.037 292 T HA 0.185 4.349 4.350 -0.310 0.000 0.251 292 T C 0.207 175.007 174.700 0.166 0.000 1.079 292 T CA 0.174 62.353 62.100 0.131 0.000 1.067 292 T CB 0.288 69.191 68.868 0.058 0.000 0.948 292 T HN 0.520 nan 8.240 nan 0.000 0.496 293 E N -0.550 119.650 120.200 -0.000 0.000 2.314 293 E HA 0.240 4.404 4.350 -0.310 0.000 0.272 293 E C -0.698 175.664 176.600 -0.398 0.000 0.884 293 E CA -0.979 55.353 56.400 -0.113 0.000 0.753 293 E CB 1.372 31.067 29.700 -0.008 0.000 1.213 293 E HN 0.012 nan 8.360 nan 0.000 0.432 294 W N 2.604 123.423 121.300 -0.802 0.000 2.374 294 W HA -0.007 4.465 4.660 -0.312 0.000 0.288 294 W C 1.557 177.964 176.519 -0.185 0.000 1.218 294 W CA 1.854 58.762 57.345 -0.729 0.000 1.245 294 W CB -0.230 29.050 29.460 -0.299 0.000 1.126 294 W HN 0.775 nan 8.180 nan 0.000 0.545 295 G N -0.124 108.762 108.800 0.144 0.000 2.848 295 G HA2 -0.100 3.674 3.960 -0.310 0.000 0.208 295 G HA3 -0.100 3.674 3.960 -0.310 0.000 0.208 295 G C 0.569 175.583 174.900 0.191 0.000 1.152 295 G CA -0.298 44.889 45.100 0.146 0.000 0.789 295 G HN 0.201 nan 8.290 nan 0.000 0.531 296 Q N 0.164 120.011 119.800 0.078 0.000 2.297 296 Q HA 0.182 4.335 4.340 -0.310 0.000 0.267 296 Q C 0.683 176.731 176.000 0.080 0.000 1.006 296 Q CA -0.101 55.692 55.803 -0.017 0.000 0.896 296 Q CB 0.544 29.223 28.738 -0.098 0.000 1.186 296 Q HN 0.758 nan 8.270 nan 0.000 0.392 297 W N 0.898 122.203 121.300 0.009 0.000 2.340 297 W HA 0.234 4.710 4.660 -0.306 0.000 0.250 297 W C -0.241 176.374 176.519 0.161 0.000 0.952 297 W CA -0.405 57.015 57.345 0.126 0.000 1.219 297 W CB -0.176 29.335 29.460 0.086 0.000 0.921 297 W HN 0.472 nan 8.180 nan 0.000 0.603 298 c N 5.866 124.077 118.600 -0.648 0.000 2.281 298 c HA 0.320 4.704 4.570 -0.310 0.000 0.336 298 c C 0.867 174.825 174.090 -0.220 0.000 1.217 298 c CA -0.185 55.773 56.329 -0.619 0.000 1.730 298 c CB -1.608 40.137 42.510 -1.275 0.000 2.338 298 c HN 0.327 nan 8.230 nan 0.000 0.521 299 N N 4.739 123.419 118.700 -0.033 0.000 2.688 299 N HA -0.153 4.401 4.740 -0.310 0.000 0.258 299 N C -0.293 175.348 175.510 0.219 0.000 1.016 299 N CA 0.723 53.757 53.050 -0.028 0.000 0.747 299 N CB -0.680 37.813 38.487 0.010 0.000 0.895 299 N HN 0.653 nan 8.380 nan 0.000 0.543 300 I N 0.541 121.178 120.570 0.112 0.000 2.587 300 I HA -0.007 3.977 4.170 -0.310 0.000 0.284 300 I C 1.632 177.791 176.117 0.071 0.000 1.134 300 I CA 0.160 61.392 61.300 -0.114 0.000 1.410 300 I CB 0.043 37.635 38.000 -0.682 0.000 1.392 300 I HN 0.112 nan 8.210 nan 0.000 0.545 301 R N 6.182 126.691 120.500 0.015 0.000 2.570 301 R HA 0.008 4.161 4.340 -0.310 0.000 0.277 301 R C 0.496 176.679 176.300 -0.196 0.000 1.039 301 R CA 0.472 56.524 56.100 -0.079 0.000 1.065 301 R CB 0.023 30.229 30.300 -0.158 0.000 0.964 301 R HN 0.786 nan 8.270 nan 0.000 0.428 302 N N 0.344 118.861 118.700 -0.305 0.000 2.878 302 N HA -0.231 4.323 4.740 -0.310 0.000 0.247 302 N C -0.754 174.594 175.510 -0.270 0.000 1.021 302 N CA 0.420 53.302 53.050 -0.281 0.000 0.873 302 N CB -0.960 37.414 38.487 -0.187 0.000 1.128 302 N HN 0.731 nan 8.380 nan 0.000 0.571 303 A N 0.637 123.267 122.820 -0.316 0.000 2.520 303 A HA 0.511 4.645 4.320 -0.310 0.000 0.235 303 A C 1.044 178.449 177.584 -0.299 0.000 1.065 303 A CA 0.938 52.861 52.037 -0.191 0.000 0.764 303 A CB 0.287 19.319 19.000 0.053 0.000 1.002 303 A HN 0.380 nan 8.150 nan 0.000 0.502 304 G N 0.087 108.784 108.800 -0.171 0.000 2.453 304 G HA2 0.560 4.334 3.960 -0.310 0.000 0.323 304 G HA3 0.560 4.334 3.960 -0.310 0.000 0.323 304 G C -0.552 174.250 174.900 -0.163 0.000 1.198 304 G CA -0.830 44.161 45.100 -0.181 0.000 0.959 304 G HN 0.548 nan 8.290 nan 0.000 0.482 305 F N 0.824 120.718 119.950 -0.093 0.000 2.607 305 F HA 0.314 4.647 4.527 -0.323 0.000 0.374 305 F C 1.555 177.341 175.800 -0.024 0.000 1.104 305 F CA 0.749 58.645 58.000 -0.172 0.000 1.296 305 F CB 0.957 39.934 39.000 -0.038 0.000 1.085 305 F HN 0.550 nan 8.300 nan 0.000 0.584 306 G N 3.105 112.007 108.800 0.170 0.000 2.606 306 G HA2 0.470 4.244 3.960 -0.310 0.000 0.262 306 G HA3 0.470 4.244 3.960 -0.310 0.000 0.262 306 G C -0.390 174.741 174.900 0.385 0.000 1.394 306 G CA -1.080 44.156 45.100 0.227 0.000 1.044 306 G HN 0.557 nan 8.290 nan 0.000 0.553 307 I N 0.745 121.481 120.570 0.277 0.000 2.906 307 I HA -0.044 3.940 4.170 -0.310 0.000 0.301 307 I C 0.800 177.106 176.117 0.316 0.000 1.221 307 I CA -0.007 61.418 61.300 0.209 0.000 1.435 307 I CB 0.302 38.342 38.000 0.067 0.000 1.345 307 I HN 0.201 nan 8.210 nan 0.000 0.558 308 R N 7.645 128.219 120.500 0.124 0.000 2.694 308 R HA 0.216 4.370 4.340 -0.310 0.000 0.268 308 R C -2.292 173.853 176.300 -0.258 0.000 1.061 308 R CA -1.537 54.454 56.100 -0.182 0.000 1.133 308 R CB -0.217 29.918 30.300 -0.276 0.000 1.020 308 R HN 0.271 nan 8.270 nan 0.000 0.475 309 P HA -0.043 nan 4.420 nan 0.000 0.260 309 P C -0.705 176.479 177.300 -0.193 0.000 1.172 309 P CA 0.710 63.629 63.100 -0.302 0.000 0.760 309 P CB 0.647 32.140 31.700 -0.346 0.000 0.773 310 T N 0.789 115.253 114.554 -0.150 0.000 2.886 310 T HA 0.413 4.577 4.350 -0.310 0.000 0.330 310 T C 0.492 175.130 174.700 -0.103 0.000 1.488 310 T CA -0.219 61.815 62.100 -0.111 0.000 1.054 310 T CB 0.749 69.553 68.868 -0.107 0.000 1.348 310 T HN 0.348 nan 8.240 nan 0.000 0.489 311 T N -0.625 113.897 114.554 -0.053 0.000 3.044 311 T HA 0.262 4.426 4.350 -0.310 0.000 0.260 311 T C 0.331 175.020 174.700 -0.019 0.000 1.019 311 T CA -0.151 61.932 62.100 -0.029 0.000 0.921 311 T CB -0.005 68.877 68.868 0.024 0.000 1.053 311 T HN 0.509 nan 8.240 nan 0.000 0.533 312 D N 2.333 122.713 120.400 -0.032 0.000 2.389 312 D HA 0.028 4.482 4.640 -0.310 0.000 0.263 312 D C 1.181 177.474 176.300 -0.012 0.000 1.255 312 D CA 0.090 54.078 54.000 -0.021 0.000 0.914 312 D CB 0.881 41.663 40.800 -0.030 0.000 1.116 312 D HN 0.113 nan 8.370 nan 0.000 0.502 313 Q N 3.083 122.888 119.800 0.009 0.000 2.364 313 Q HA -0.088 4.066 4.340 -0.310 0.000 0.207 313 Q C 1.672 177.687 176.000 0.024 0.000 0.970 313 Q CA 0.823 56.645 55.803 0.031 0.000 0.888 313 Q CB -0.080 28.684 28.738 0.045 0.000 0.951 313 Q HN 0.680 nan 8.270 nan 0.000 0.469 314 A N 0.173 122.997 122.820 0.006 0.000 2.070 314 A HA -0.119 4.014 4.320 -0.310 0.000 0.220 314 A C 1.945 179.517 177.584 -0.019 0.000 1.159 314 A CA 0.956 52.990 52.037 -0.004 0.000 0.656 314 A CB -0.247 18.748 19.000 -0.009 0.000 0.800 314 A HN 0.311 nan 8.150 nan 0.000 0.453 315 I N -1.867 118.688 120.570 -0.025 0.000 2.899 315 I HA -0.045 3.939 4.170 -0.310 0.000 0.257 315 I C 2.184 178.288 176.117 -0.021 0.000 1.115 315 I CA 0.381 61.655 61.300 -0.043 0.000 1.451 315 I CB -0.198 37.759 38.000 -0.071 0.000 1.251 315 I HN 0.067 nan 8.210 nan 0.000 0.456 316 V N 0.274 120.179 119.914 -0.015 0.000 2.343 316 V HA -0.279 3.654 4.120 -0.310 0.000 0.247 316 V C 0.916 177.164 176.094 0.257 0.000 1.051 316 V CA 1.846 64.184 62.300 0.064 0.000 1.036 316 V CB -0.679 31.160 31.823 0.027 0.000 0.654 316 V HN 0.665 nan 8.190 nan 0.000 0.451 317 D N 0.113 120.609 120.400 0.161 0.000 2.723 317 D HA -0.185 4.269 4.640 -0.310 0.000 0.236 317 D C -0.118 176.428 176.300 0.410 0.000 1.138 317 D CA 1.030 55.149 54.000 0.199 0.000 0.676 317 D CB -1.114 39.702 40.800 0.025 0.000 1.069 317 D HN 0.548 nan 8.370 nan 0.000 0.430 318 S N -1.665 114.218 115.700 0.305 0.000 2.590 318 S HA 0.633 4.917 4.470 -0.310 0.000 0.286 318 S C 0.799 175.499 174.600 0.165 0.000 1.147 318 S CA 0.083 58.434 58.200 0.253 0.000 0.963 318 S CB 0.837 64.200 63.200 0.272 0.000 1.124 318 S HN 0.541 nan 8.310 nan 0.000 0.458 319 A N 4.210 127.103 122.820 0.122 0.000 2.070 319 A HA -0.049 4.084 4.320 -0.310 0.000 0.220 319 A C 1.366 179.022 177.584 0.119 0.000 1.159 319 A CA 1.874 53.972 52.037 0.102 0.000 0.656 319 A CB -0.741 18.305 19.000 0.077 0.000 0.800 319 A HN 0.854 nan 8.150 nan 0.000 0.453 320 N N -1.112 117.668 118.700 0.133 0.000 2.398 320 N HA 0.158 4.712 4.740 -0.310 0.000 0.188 320 N C -0.591 175.089 175.510 0.283 0.000 1.122 320 N CA 0.210 53.381 53.050 0.201 0.000 0.866 320 N CB 0.605 39.209 38.487 0.195 0.000 0.970 320 N HN 0.213 nan 8.380 nan 0.000 0.462 321 V N 1.090 121.131 119.914 0.213 0.000 2.357 321 V HA 0.125 4.059 4.120 -0.310 0.000 0.284 321 V C 0.136 176.317 176.094 0.145 0.000 1.018 321 V CA -0.535 61.894 62.300 0.214 0.000 0.841 321 V CB 1.591 33.547 31.823 0.223 0.000 0.991 321 V HN 0.043 nan 8.190 nan 0.000 0.437 322 D N 3.357 123.838 120.400 0.135 0.000 2.117 322 D HA 0.179 4.633 4.640 -0.310 0.000 0.198 322 D C 0.732 177.002 176.300 -0.051 0.000 0.982 322 D CA 1.691 55.746 54.000 0.092 0.000 0.828 322 D CB 0.376 41.289 40.800 0.187 0.000 0.967 322 D HN 0.731 nan 8.370 nan 0.000 0.464 323 A N -0.695 122.012 122.820 -0.188 0.000 2.594 323 A HA 0.511 4.645 4.320 -0.310 0.000 0.296 323 A C -1.247 176.168 177.584 -0.282 0.000 1.056 323 A CA -0.681 51.160 52.037 -0.326 0.000 0.693 323 A CB 0.652 19.191 19.000 -0.768 0.000 1.278 323 A HN 0.006 nan 8.150 nan 0.000 0.408 324 I N 1.820 122.243 120.570 -0.245 0.000 2.395 324 I HA 0.492 4.476 4.170 -0.310 0.000 0.289 324 I C 0.195 176.235 176.117 -0.128 0.000 1.023 324 I CA -0.325 60.863 61.300 -0.186 0.000 1.350 324 I CB 1.444 39.308 38.000 -0.227 0.000 1.409 324 I HN 0.658 nan 8.210 nan 0.000 0.507 325 V N 2.498 122.412 119.914 0.000 0.000 3.160 325 V HA 0.575 4.509 4.120 -0.310 0.000 0.310 325 V C -1.796 174.548 176.094 0.416 0.000 1.181 325 V CA -0.775 61.601 62.300 0.127 0.000 1.047 325 V CB 2.246 34.171 31.823 0.170 0.000 1.068 325 V HN 0.630 nan 8.190 nan 0.000 0.441 326 W N 1.487 122.869 121.300 0.137 0.000 2.338 326 W HA 0.759 5.217 4.660 -0.337 0.000 0.315 326 W C 0.396 177.046 176.519 0.218 0.000 1.005 326 W CA -1.179 56.247 57.345 0.134 0.000 1.380 326 W CB 0.970 30.496 29.460 0.111 0.000 1.235 326 W HN 0.493 nan 8.180 nan 0.000 0.409 327 V N 1.811 121.879 119.914 0.256 0.000 2.326 327 V HA -0.044 3.890 4.120 -0.310 0.000 0.238 327 V C 0.960 177.325 176.094 0.452 0.000 1.038 327 V CA 0.738 63.096 62.300 0.097 0.000 1.032 327 V CB -0.630 30.988 31.823 -0.342 0.000 0.675 327 V HN 0.145 nan 8.190 nan 0.000 0.467 328 K N 3.044 123.644 120.400 0.334 0.000 2.383 328 K HA 0.151 4.285 4.320 -0.310 0.000 0.286 328 K C -2.781 173.881 176.600 0.105 0.000 1.051 328 K CA -1.694 54.721 56.287 0.213 0.000 0.974 328 K CB 0.592 33.089 32.500 -0.005 0.000 0.968 328 K HN 0.180 nan 8.250 nan 0.000 0.475 329 P HA 0.163 nan 4.420 nan 0.000 0.281 329 P C -0.420 176.967 177.300 0.146 0.000 1.286 329 P CA -0.418 62.682 63.100 -0.001 0.000 0.772 329 P CB 1.329 32.951 31.700 -0.131 0.000 0.862 330 G N 2.447 111.384 108.800 0.228 0.000 2.305 330 G HA2 0.335 4.109 3.960 -0.310 0.000 0.243 330 G HA3 0.335 4.109 3.960 -0.310 0.000 0.243 330 G C 1.031 176.074 174.900 0.237 0.000 1.288 330 G CA 0.389 45.605 45.100 0.193 0.000 0.901 330 G HN 0.794 nan 8.290 nan 0.000 0.516 331 G N 1.615 110.376 108.800 -0.064 0.000 2.259 331 G HA2 -0.215 3.559 3.960 -0.310 0.000 0.217 331 G HA3 -0.215 3.559 3.960 -0.310 0.000 0.217 331 G C 0.274 174.923 174.900 -0.420 0.000 1.001 331 G CA 0.114 44.899 45.100 -0.524 0.000 0.627 331 G HN 0.741 nan 8.290 nan 0.000 0.501 332 E N 1.766 121.942 120.200 -0.040 0.000 2.180 332 E HA 0.461 4.625 4.350 -0.310 0.000 0.283 332 E C 0.377 176.915 176.600 -0.103 0.000 1.061 332 E CA 0.161 56.582 56.400 0.035 0.000 0.861 332 E CB 1.352 31.112 29.700 0.101 0.000 1.056 332 E HN 0.217 nan 8.360 nan 0.000 0.407 333 S N 2.448 118.100 115.700 -0.080 0.000 2.563 333 S HA -0.056 4.228 4.470 -0.310 0.000 0.284 333 S C 0.622 175.163 174.600 -0.098 0.000 1.331 333 S CA -0.411 57.722 58.200 -0.111 0.000 1.047 333 S CB 0.459 63.581 63.200 -0.130 0.000 0.859 333 S HN 0.409 nan 8.310 nan 0.000 0.514 334 D N 2.083 122.435 120.400 -0.080 0.000 2.347 334 D HA 0.248 4.702 4.640 -0.310 0.000 0.213 334 D C 0.833 177.204 176.300 0.119 0.000 0.985 334 D CA 0.989 55.026 54.000 0.060 0.000 0.879 334 D CB 0.116 41.023 40.800 0.178 0.000 0.919 334 D HN 0.726 nan 8.370 nan 0.000 0.526 335 G N -0.669 108.133 108.800 0.002 0.000 2.347 335 G HA2 0.146 3.920 3.960 -0.310 0.000 0.303 335 G HA3 0.146 3.920 3.960 -0.310 0.000 0.303 335 G C -0.979 173.880 174.900 -0.067 0.000 1.481 335 G CA -0.716 44.385 45.100 0.002 0.000 0.914 335 G HN -0.079 nan 8.290 nan 0.000 0.638 336 T N -1.013 113.522 114.554 -0.030 0.000 2.910 336 T HA 0.502 4.666 4.350 -0.310 0.000 0.293 336 T C 1.681 176.420 174.700 0.065 0.000 1.015 336 T CA 0.764 62.848 62.100 -0.026 0.000 1.094 336 T CB 0.817 69.694 68.868 0.014 0.000 0.968 336 T HN 1.634 nan 8.240 nan 0.000 0.521 337 S N 2.145 117.868 115.700 0.039 0.000 2.556 337 S HA 0.133 4.417 4.470 -0.310 0.000 0.216 337 S C 0.387 175.065 174.600 0.130 0.000 0.970 337 S CA -0.464 57.822 58.200 0.143 0.000 0.912 337 S CB 0.052 63.275 63.200 0.037 0.000 0.790 337 S HN 0.744 nan 8.310 nan 0.000 0.504 338 D N 3.009 123.440 120.400 0.051 0.000 2.338 338 D HA 0.103 4.557 4.640 -0.310 0.000 0.255 338 D C 1.643 177.729 176.300 -0.358 0.000 1.237 338 D CA 0.035 53.971 54.000 -0.106 0.000 0.883 338 D CB 1.618 42.376 40.800 -0.070 0.000 1.087 338 D HN 0.133 nan 8.370 nan 0.000 0.485 339 V N 2.629 122.115 119.914 -0.713 0.000 2.688 339 V HA -0.210 3.724 4.120 -0.310 0.000 0.256 339 V C 1.520 177.204 176.094 -0.683 0.000 1.084 339 V CA 1.798 63.311 62.300 -1.312 0.000 1.103 339 V CB -0.704 30.652 31.823 -0.779 0.000 0.688 339 V HN 0.416 nan 8.190 nan 0.000 0.480 340 N N 0.615 119.117 118.700 -0.331 0.000 2.280 340 N HA 0.334 4.888 4.740 -0.310 0.000 0.192 340 N C 0.649 176.121 175.510 -0.064 0.000 1.109 340 N CA 0.591 53.548 53.050 -0.155 0.000 0.855 340 N CB 0.054 38.472 38.487 -0.114 0.000 0.974 340 N HN 0.769 nan 8.380 nan 0.000 0.482 341 A N -0.295 122.506 122.820 -0.031 0.000 2.445 341 A HA 0.164 4.298 4.320 -0.310 0.000 0.242 341 A C 1.509 179.145 177.584 0.086 0.000 1.075 341 A CA -0.332 51.731 52.037 0.042 0.000 0.777 341 A CB 0.403 19.452 19.000 0.082 0.000 1.013 341 A HN 0.093 nan 8.150 nan 0.000 0.493 342 V N 2.483 122.433 119.914 0.060 0.000 2.392 342 V HA -0.207 3.727 4.120 -0.310 0.000 0.249 342 V C 2.152 178.297 176.094 0.084 0.000 1.059 342 V CA 2.281 64.618 62.300 0.061 0.000 1.051 342 V CB -0.742 31.103 31.823 0.037 0.000 0.658 342 V HN 0.859 nan 8.190 nan 0.000 0.455 343 R N -1.169 119.386 120.500 0.091 0.000 2.466 343 R HA 0.179 4.332 4.340 -0.310 0.000 0.279 343 R C 0.256 176.623 176.300 0.112 0.000 0.976 343 R CA -0.451 55.700 56.100 0.084 0.000 1.081 343 R CB 0.006 30.340 30.300 0.057 0.000 1.215 343 R HN 0.416 nan 8.270 nan 0.000 0.546 344 F N 2.422 122.377 119.950 0.007 0.000 2.612 344 F HA -0.080 4.263 4.527 -0.307 0.000 0.389 344 F C 0.213 176.026 175.800 0.021 0.000 1.055 344 F CA 0.019 58.020 58.000 0.002 0.000 1.232 344 F CB 0.285 39.280 39.000 -0.009 0.000 1.044 344 F HN -0.058 nan 8.300 nan 0.000 0.560 345 D N 5.517 125.434 120.400 -0.805 0.000 2.408 345 D HA 0.096 4.550 4.640 -0.310 0.000 0.243 345 D C 0.783 176.410 176.300 -1.122 0.000 1.075 345 D CA -0.286 53.299 54.000 -0.691 0.000 0.832 345 D CB 1.255 41.943 40.800 -0.186 0.000 1.162 345 D HN 0.783 nan 8.370 nan 0.000 0.515 346 E N 2.930 122.605 120.200 -0.875 0.000 2.267 346 E HA -0.213 3.951 4.350 -0.310 0.000 0.197 346 E C 0.612 177.025 176.600 -0.311 0.000 0.998 346 E CA 0.737 56.824 56.400 -0.522 0.000 0.830 346 E CB -0.045 29.561 29.700 -0.156 0.000 0.751 346 E HN 0.346 nan 8.360 nan 0.000 0.491 347 N N 0.524 119.033 118.700 -0.318 0.000 2.364 347 N HA -0.097 4.456 4.740 -0.310 0.000 0.183 347 N C 1.203 176.399 175.510 -0.524 0.000 1.022 347 N CA 1.301 54.112 53.050 -0.399 0.000 0.883 347 N CB -0.222 37.983 38.487 -0.470 0.000 0.965 347 N HN 0.334 nan 8.380 nan 0.000 0.438 348 c N 0.370 118.692 118.600 -0.463 0.000 2.576 348 c HA 0.182 4.566 4.570 -0.310 0.000 0.267 348 c C 1.593 175.609 174.090 -0.124 0.000 1.364 348 c CA -0.211 55.918 56.329 -0.333 0.000 1.723 348 c CB -1.021 41.331 42.510 -0.264 0.000 1.778 348 c HN 0.294 nan 8.230 nan 0.000 0.572 349 R N 0.808 121.261 120.500 -0.077 0.000 2.652 349 R HA 0.100 4.254 4.340 -0.310 0.000 0.372 349 R C 0.727 177.008 176.300 -0.033 0.000 1.104 349 R CA -0.052 56.057 56.100 0.016 0.000 1.072 349 R CB 0.368 30.756 30.300 0.147 0.000 1.367 349 R HN 0.513 nan 8.270 nan 0.000 0.577 350 S N 0.602 116.238 115.700 -0.106 0.000 2.569 350 S HA 0.097 4.381 4.470 -0.310 0.000 0.274 350 S C -1.488 173.074 174.600 -0.064 0.000 1.353 350 S CA -0.941 57.199 58.200 -0.100 0.000 1.023 350 S CB 0.810 63.913 63.200 -0.162 0.000 0.876 350 S HN -0.089 nan 8.310 nan 0.000 0.540 351 P HA 0.039 nan 4.420 nan 0.000 0.223 351 P C 0.856 178.128 177.300 -0.047 0.000 1.144 351 P CA 1.482 64.559 63.100 -0.037 0.000 0.783 351 P CB -0.154 31.530 31.700 -0.027 0.000 0.771 352 A N -1.831 120.949 122.820 -0.067 0.000 2.308 352 A HA 0.218 4.352 4.320 -0.310 0.000 0.217 352 A C 1.038 178.576 177.584 -0.076 0.000 1.216 352 A CA 0.191 52.181 52.037 -0.079 0.000 0.864 352 A CB -0.290 18.651 19.000 -0.098 0.000 0.902 352 A HN 0.070 nan 8.150 nan 0.000 0.499 353 S N -0.166 115.499 115.700 -0.059 0.000 2.586 353 S HA 0.278 4.562 4.470 -0.310 0.000 0.274 353 S C -0.229 174.431 174.600 0.099 0.000 1.281 353 S CA -0.346 57.847 58.200 -0.010 0.000 1.035 353 S CB 0.428 63.588 63.200 -0.067 0.000 0.962 353 S HN 0.592 nan 8.310 nan 0.000 0.512 354 H N 1.567 120.699 119.070 0.103 0.000 2.723 354 H HA 0.507 4.876 4.556 -0.311 0.000 0.294 354 H C -1.051 174.417 175.328 0.234 0.000 1.079 354 H CA -0.472 55.690 56.048 0.189 0.000 1.411 354 H CB 0.266 30.212 29.762 0.306 0.000 1.439 354 H HN 0.226 nan 8.280 nan 0.000 0.474 355 V N 7.530 127.691 119.914 0.412 0.000 2.656 355 V HA 0.283 4.217 4.120 -0.310 0.000 0.307 355 V C -1.874 174.357 176.094 0.229 0.000 1.051 355 V CA -1.490 60.943 62.300 0.220 0.000 0.893 355 V CB 1.795 33.680 31.823 0.103 0.000 0.999 355 V HN 0.845 nan 8.190 nan 0.000 0.426 356 P HA 0.683 nan 4.420 nan 0.000 0.278 356 P C -1.017 176.143 177.300 -0.234 0.000 1.238 356 P CA -0.290 62.796 63.100 -0.024 0.000 0.794 356 P CB 1.685 33.356 31.700 -0.048 0.000 0.955 357 A N 3.327 125.917 122.820 -0.383 0.000 2.435 357 A HA 0.773 4.907 4.320 -0.310 0.000 0.304 357 A C -2.701 174.544 177.584 -0.565 0.000 1.064 357 A CA -1.640 49.871 52.037 -0.877 0.000 0.727 357 A CB 1.547 20.194 19.000 -0.589 0.000 1.284 357 A HN 0.413 nan 8.150 nan 0.000 0.415 358 P HA 0.275 nan 4.420 nan 0.000 0.282 358 P C -0.609 176.573 177.300 -0.196 0.000 1.287 358 P CA -0.380 62.533 63.100 -0.312 0.000 0.792 358 P CB 0.470 32.013 31.700 -0.262 0.000 1.163 359 E N -0.525 119.615 120.200 -0.099 0.000 2.467 359 E HA 0.102 4.266 4.350 -0.310 0.000 0.264 359 E C 0.273 176.849 176.600 -0.040 0.000 1.020 359 E CA 0.305 56.678 56.400 -0.045 0.000 0.945 359 E CB -0.006 29.685 29.700 -0.014 0.000 0.942 359 E HN 0.485 nan 8.360 nan 0.000 0.449 360 A N 1.631 124.442 122.820 -0.014 0.000 2.580 360 A HA 0.278 4.412 4.320 -0.310 0.000 0.244 360 A C 1.422 179.002 177.584 -0.007 0.000 1.045 360 A CA 0.995 53.027 52.037 -0.007 0.000 0.761 360 A CB -0.526 18.488 19.000 0.023 0.000 0.962 360 A HN 0.819 nan 8.150 nan 0.000 0.512 361 G N 1.621 110.409 108.800 -0.020 0.000 2.284 361 G HA2 -0.229 3.544 3.960 -0.310 0.000 0.247 361 G HA3 -0.229 3.544 3.960 -0.310 0.000 0.247 361 G C 0.235 175.181 174.900 0.076 0.000 1.012 361 G CA 0.525 45.630 45.100 0.009 0.000 0.618 361 G HN 0.891 nan 8.290 nan 0.000 0.521 362 E N -0.252 119.983 120.200 0.059 0.000 2.390 362 E HA 0.212 4.376 4.350 -0.310 0.000 0.261 362 E C 0.006 176.712 176.600 0.177 0.000 1.076 362 E CA -0.753 55.711 56.400 0.107 0.000 0.905 362 E CB 0.531 30.255 29.700 0.041 0.000 0.984 362 E HN 0.333 nan 8.360 nan 0.000 0.427 363 W N 4.008 125.326 121.300 0.031 0.000 2.253 363 W HA 0.039 4.510 4.660 -0.317 0.000 0.322 363 W C -1.021 175.565 176.519 0.113 0.000 1.342 363 W CA -0.269 57.118 57.345 0.071 0.000 1.218 363 W CB 0.481 29.972 29.460 0.051 0.000 1.205 363 W HN 0.354 nan 8.180 nan 0.000 0.551 364 F N 7.484 127.048 119.950 -0.644 0.000 2.453 364 F HA 0.157 4.496 4.527 -0.314 0.000 0.358 364 F C 0.794 176.214 175.800 -0.635 0.000 1.129 364 F CA -1.426 56.274 58.000 -0.499 0.000 1.200 364 F CB -0.346 38.382 39.000 -0.454 0.000 1.431 364 F HN 0.413 nan 8.300 nan 0.000 0.503 365 N N 2.206 120.791 118.700 -0.192 0.000 2.166 365 N HA -0.189 4.365 4.740 -0.310 0.000 0.186 365 N C 1.437 176.775 175.510 -0.285 0.000 1.019 365 N CA 1.815 54.736 53.050 -0.215 0.000 0.856 365 N CB 0.312 38.854 38.487 0.092 0.000 0.993 365 N HN 0.522 nan 8.380 nan 0.000 0.426 366 E N -0.838 119.231 120.200 -0.219 0.000 2.153 366 E HA -0.119 4.045 4.350 -0.310 0.000 0.194 366 E C 1.442 177.780 176.600 -0.437 0.000 0.988 366 E CA 0.744 56.968 56.400 -0.293 0.000 0.811 366 E CB -0.294 29.369 29.700 -0.061 0.000 0.746 366 E HN 0.442 nan 8.360 nan 0.000 0.466 367 F N 0.081 119.417 119.950 -1.023 0.000 2.206 367 F HA -0.144 4.194 4.527 -0.314 0.000 0.298 367 F C 1.879 177.322 175.800 -0.595 0.000 1.090 367 F CA 0.795 58.183 58.000 -1.020 0.000 1.323 367 F CB 0.090 38.077 39.000 -1.689 0.000 1.028 367 F HN -0.148 nan 8.300 nan 0.000 0.492 368 V N -0.704 118.989 119.914 -0.367 0.000 2.427 368 V HA -0.265 3.669 4.120 -0.310 0.000 0.248 368 V C 2.354 178.361 176.094 -0.145 0.000 1.051 368 V CA 1.465 63.622 62.300 -0.239 0.000 1.048 368 V CB -0.864 30.886 31.823 -0.120 0.000 0.666 368 V HN 0.222 nan 8.190 nan 0.000 0.456 369 V N 0.999 120.782 119.914 -0.219 0.000 2.282 369 V HA -0.302 3.631 4.120 -0.310 0.000 0.249 369 V C 2.358 178.445 176.094 -0.012 0.000 1.057 369 V CA 2.442 64.657 62.300 -0.142 0.000 1.032 369 V CB -0.845 30.659 31.823 -0.533 0.000 0.645 369 V HN 0.583 nan 8.190 nan 0.000 0.447 370 N N -0.216 118.352 118.700 -0.220 0.000 2.270 370 N HA -0.031 4.523 4.740 -0.310 0.000 0.181 370 N C 1.731 177.052 175.510 -0.316 0.000 1.016 370 N CA 1.006 53.904 53.050 -0.254 0.000 0.870 370 N CB -0.381 37.885 38.487 -0.369 0.000 0.979 370 N HN 0.401 nan 8.380 nan 0.000 0.431 371 L N 0.122 121.053 121.223 -0.486 0.000 2.083 371 L HA -0.132 4.022 4.340 -0.310 0.000 0.209 371 L C 2.097 178.793 176.870 -0.290 0.000 1.083 371 L CA 0.771 55.207 54.840 -0.673 0.000 0.752 371 L CB -0.353 40.903 42.059 -1.339 0.000 0.899 371 L HN -0.013 nan 8.230 nan 0.000 0.433 372 V N 0.020 119.963 119.914 0.047 0.000 2.270 372 V HA -0.282 3.652 4.120 -0.310 0.000 0.245 372 V C 2.269 178.447 176.094 0.140 0.000 1.043 372 V CA 1.835 64.313 62.300 0.296 0.000 1.014 372 V CB -0.269 31.775 31.823 0.370 0.000 0.645 372 V HN 0.302 nan 8.190 nan 0.000 0.447 373 I N 0.546 121.173 120.570 0.096 0.000 2.286 373 I HA -0.232 3.752 4.170 -0.310 0.000 0.248 373 I C 1.540 177.666 176.117 0.015 0.000 1.115 373 I CA 1.810 63.141 61.300 0.052 0.000 1.392 373 I CB -0.384 37.660 38.000 0.075 0.000 1.065 373 I HN 0.387 nan 8.210 nan 0.000 0.418 374 N N 0.622 119.308 118.700 -0.023 0.000 2.268 374 N HA 0.242 4.796 4.740 -0.310 0.000 0.204 374 N C 0.197 175.708 175.510 0.002 0.000 1.124 374 N CA -0.141 52.887 53.050 -0.037 0.000 0.838 374 N CB 0.350 38.776 38.487 -0.101 0.000 0.994 374 N HN 0.186 nan 8.380 nan 0.000 0.489 375 A N 0.824 123.684 122.820 0.066 0.000 2.498 375 A HA 0.239 4.373 4.320 -0.310 0.000 0.239 375 A C 0.069 177.718 177.584 0.108 0.000 1.068 375 A CA 0.314 52.439 52.037 0.146 0.000 0.766 375 A CB 0.055 19.213 19.000 0.264 0.000 1.003 375 A HN 0.337 nan 8.150 nan 0.000 0.497 376 N N 1.382 120.154 118.700 0.120 0.000 2.454 376 N HA 0.539 5.093 4.740 -0.310 0.000 0.291 376 N C -3.082 172.496 175.510 0.112 0.000 1.079 376 N CA -1.328 51.777 53.050 0.092 0.000 0.893 376 N CB 2.249 40.774 38.487 0.063 0.000 1.512 376 N HN 0.300 nan 8.380 nan 0.000 0.497 377 P HA 0.216 nan 4.420 nan 0.000 0.270 377 P C -2.588 174.759 177.300 0.078 0.000 1.223 377 P CA -0.802 62.339 63.100 0.067 0.000 0.785 377 P CB -0.232 31.498 31.700 0.049 0.000 0.923 378 P HA 0.026 nan 4.420 nan 0.000 0.265 378 P C -0.230 177.104 177.300 0.057 0.000 1.187 378 P CA 0.374 63.508 63.100 0.056 0.000 0.766 378 P CB 0.212 31.931 31.700 0.032 0.000 0.820 379 L N 3.104 124.367 121.223 0.066 0.000 2.455 379 L HA 0.051 4.205 4.340 -0.310 0.000 0.272 379 L C 1.206 178.076 176.870 0.001 0.000 1.174 379 L CA 0.004 54.871 54.840 0.044 0.000 0.869 379 L CB 0.050 42.144 42.059 0.059 0.000 1.130 379 L HN 0.289 nan 8.230 nan 0.000 0.474 380 E N 5.408 125.599 120.200 -0.014 0.000 2.344 380 E HA 0.177 4.341 4.350 -0.310 0.000 0.270 380 E C -2.158 174.397 176.600 -0.076 0.000 1.021 380 E CA -1.862 54.520 56.400 -0.030 0.000 0.887 380 E CB 0.496 30.182 29.700 -0.023 0.000 0.997 380 E HN 0.267 nan 8.360 nan 0.000 0.429 381 P HA 0.102 nan 4.420 nan 0.000 0.275 381 P C -0.588 176.526 177.300 -0.310 0.000 1.228 381 P CA -0.340 62.586 63.100 -0.289 0.000 0.786 381 P CB 0.720 32.163 31.700 -0.428 0.000 0.927 382 T N 3.307 117.652 114.554 -0.348 0.000 2.770 382 T HA 0.380 4.544 4.350 -0.310 0.000 0.297 382 T C -0.620 173.908 174.700 -0.287 0.000 0.997 382 T CA 0.049 62.017 62.100 -0.220 0.000 0.949 382 T CB -0.199 68.603 68.868 -0.111 0.000 0.941 382 T HN 0.170 nan 8.240 nan 0.000 0.457 383 Y N 1.618 121.921 120.300 0.004 0.000 2.387 383 Y HA 0.633 4.998 4.550 -0.308 0.000 0.336 383 Y C 0.723 176.627 175.900 0.006 0.000 1.067 383 Y CA -1.147 56.956 58.100 0.006 0.000 1.114 383 Y CB 1.011 39.472 38.460 0.002 0.000 1.208 383 Y HN 0.768 nan 8.280 nan 0.000 0.458 384 A N 0.000 122.928 122.820 0.180 0.000 2.254 384 A HA 0.000 4.134 4.320 -0.310 0.000 0.244 384 A CA 0.000 52.097 52.037 0.100 0.000 0.836 384 A CB 0.000 19.047 19.000 0.078 0.000 0.831 384 A HN 0.000 nan 8.150 nan 0.000 0.486