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 3isb_1_A DATA FIRST_RESID 7 DATA SEQUENCE PQETLNGGIT DMLTELANFE KNVSQAIHKY NAYRKAASVI AKYPHKIKSG DATA SEQUENCE AEAKKLPGVG TKIAEKIDEF LATGKLRKLE KIRQDDTSSS INFLTRVSGI DATA SEQUENCE GPSAARKFVD EGIKTLEDLR KNEDKLNHHQ RIGLKYFGDF EKRIPREEML DATA SEQUENCE QMQDIVLNEV KKVDSEYIAT VCGSFRRGAE SSGDMDVLLT HPSFTSESXX DATA SEQUENCE QPKLLHQVVE QLQKVHFITD TLSKGETKFM GVCQLPSKND EKEYPHRRID DATA SEQUENCE IRLIPKDQYY CGVLYFTGSD IFNKNMRAHA LEKGFTINEY TIRPLGVTGV DATA SEQUENCE AGEPLPVDSE KDIFDYIQWK YREPKDRSE 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 7 P HA 0.000 nan 4.420 nan 0.000 0.216 7 P C 0.000 177.295 177.300 -0.008 0.000 1.155 7 P CA 0.000 63.082 63.100 -0.030 0.000 0.800 7 P CB 0.000 31.681 31.700 -0.032 0.000 0.726 8 Q N 0.875 120.670 119.800 -0.009 0.000 2.431 8 Q HA 0.324 4.576 4.340 -0.146 0.000 0.349 8 Q C 1.328 177.338 176.000 0.017 0.000 1.119 8 Q CA 1.657 57.463 55.803 0.004 0.000 1.065 8 Q CB -0.365 28.376 28.738 0.004 0.000 1.149 8 Q HN 0.748 nan 8.270 nan 0.000 0.403 9 E N 1.028 121.241 120.200 0.021 0.000 2.401 9 E HA -0.149 4.114 4.350 -0.146 0.000 0.199 9 E C 2.012 178.635 176.600 0.038 0.000 1.023 9 E CA 1.782 58.199 56.400 0.028 0.000 0.859 9 E CB -0.695 29.020 29.700 0.026 0.000 0.780 9 E HN 1.204 nan 8.360 nan 0.000 0.523 10 T N -1.759 112.817 114.554 0.037 0.000 3.055 10 T HA 0.120 4.382 4.350 -0.146 0.000 0.265 10 T C 2.078 176.813 174.700 0.058 0.000 1.111 10 T CA 0.694 62.822 62.100 0.047 0.000 1.118 10 T CB -0.190 68.700 68.868 0.037 0.000 0.909 10 T HN 0.372 nan 8.240 nan 0.000 0.501 11 L N 1.165 122.419 121.223 0.052 0.000 1.955 11 L HA -0.002 4.251 4.340 -0.146 0.000 0.213 11 L C 1.686 178.613 176.870 0.095 0.000 1.072 11 L CA 1.408 56.288 54.840 0.066 0.000 0.755 11 L CB -0.321 41.770 42.059 0.053 0.000 0.888 11 L HN 0.372 nan 8.230 nan 0.000 0.432 12 N N -1.053 117.700 118.700 0.088 0.000 2.377 12 N HA 0.090 4.742 4.740 -0.146 0.000 0.259 12 N C 1.245 176.783 175.510 0.046 0.000 1.332 12 N CA 0.582 53.684 53.050 0.087 0.000 0.877 12 N CB 1.054 39.598 38.487 0.096 0.000 1.299 12 N HN 0.200 nan 8.380 nan 0.000 0.501 13 G N 0.857 109.689 108.800 0.053 0.000 2.450 13 G HA2 -0.227 3.646 3.960 -0.146 0.000 0.220 13 G HA3 -0.227 3.646 3.960 -0.146 0.000 0.220 13 G C 1.467 176.377 174.900 0.016 0.000 1.130 13 G CA 1.244 46.364 45.100 0.034 0.000 0.760 13 G HN 0.364 nan 8.290 nan 0.000 0.557 14 G N 0.972 109.813 108.800 0.069 0.000 2.418 14 G HA2 -0.149 3.723 3.960 -0.146 0.000 0.217 14 G HA3 -0.149 3.723 3.960 -0.146 0.000 0.217 14 G C 1.758 176.403 174.900 -0.426 0.000 1.158 14 G CA 0.789 45.935 45.100 0.077 0.000 0.771 14 G HN 0.445 nan 8.290 nan 0.000 0.545 15 I N 1.554 121.874 120.570 -0.416 0.000 2.179 15 I HA -0.179 3.903 4.170 -0.146 0.000 0.242 15 I C 3.222 179.168 176.117 -0.285 0.000 1.088 15 I CA 1.799 62.794 61.300 -0.508 0.000 1.357 15 I CB -0.642 37.226 38.000 -0.220 0.000 1.051 15 I HN 0.329 nan 8.210 nan 0.000 0.409 16 T N -2.293 112.175 114.554 -0.144 0.000 2.867 16 T HA -0.153 4.110 4.350 -0.146 0.000 0.268 16 T C 1.533 176.183 174.700 -0.083 0.000 1.057 16 T CA 1.238 63.289 62.100 -0.082 0.000 1.136 16 T CB -0.383 68.466 68.868 -0.032 0.000 0.874 16 T HN 0.179 nan 8.240 nan 0.000 0.466 17 D N 1.042 121.389 120.400 -0.088 0.000 2.097 17 D HA -0.052 4.500 4.640 -0.146 0.000 0.195 17 D C 2.018 178.271 176.300 -0.078 0.000 0.989 17 D CA 1.222 55.190 54.000 -0.053 0.000 0.827 17 D CB -0.455 40.335 40.800 -0.017 0.000 0.966 17 D HN 0.436 nan 8.370 nan 0.000 0.456 18 M N 0.113 119.615 119.600 -0.163 0.000 2.080 18 M HA -0.169 4.223 4.480 -0.146 0.000 0.260 18 M C 1.888 178.093 176.300 -0.157 0.000 1.068 18 M CA 1.379 56.578 55.300 -0.168 0.000 1.109 18 M CB -0.077 32.321 32.600 -0.337 0.000 1.342 18 M HN -0.017 nan 8.290 nan 0.000 0.405 19 L N -0.481 120.650 121.223 -0.152 0.000 2.093 19 L HA -0.165 4.088 4.340 -0.146 0.000 0.208 19 L C 2.345 179.141 176.870 -0.124 0.000 1.085 19 L CA 1.502 56.268 54.840 -0.123 0.000 0.755 19 L CB -1.061 40.997 42.059 -0.002 0.000 0.904 19 L HN 0.362 nan 8.230 nan 0.000 0.435 20 T N -0.940 113.573 114.554 -0.069 0.000 2.777 20 T HA -0.222 4.041 4.350 -0.146 0.000 0.266 20 T C 1.777 176.461 174.700 -0.025 0.000 1.040 20 T CA 1.490 63.570 62.100 -0.033 0.000 1.141 20 T CB -0.051 68.809 68.868 -0.014 0.000 0.868 20 T HN 0.362 nan 8.240 nan 0.000 0.444 21 E N 0.676 120.861 120.200 -0.024 0.000 2.077 21 E HA -0.078 4.184 4.350 -0.146 0.000 0.193 21 E C 2.092 178.741 176.600 0.082 0.000 0.989 21 E CA 0.826 57.249 56.400 0.038 0.000 0.800 21 E CB -0.247 29.509 29.700 0.093 0.000 0.746 21 E HN 0.418 nan 8.360 nan 0.000 0.452 22 L N 0.282 121.448 121.223 -0.094 0.000 2.046 22 L HA -0.148 4.105 4.340 -0.146 0.000 0.208 22 L C 2.667 179.428 176.870 -0.182 0.000 1.077 22 L CA 0.957 55.642 54.840 -0.257 0.000 0.747 22 L CB -0.539 40.993 42.059 -0.879 0.000 0.896 22 L HN 0.261 nan 8.230 nan 0.000 0.432 23 A N 0.512 123.245 122.820 -0.145 0.000 1.883 23 A HA -0.250 3.983 4.320 -0.146 0.000 0.217 23 A C 2.047 179.821 177.584 0.316 0.000 1.186 23 A CA 2.127 54.265 52.037 0.169 0.000 0.624 23 A CB -0.642 18.412 19.000 0.090 0.000 0.822 23 A HN 0.465 nan 8.150 nan 0.000 0.444 24 N N -0.667 118.123 118.700 0.151 0.000 2.084 24 N HA -0.136 4.517 4.740 -0.146 0.000 0.190 24 N C 1.408 176.874 175.510 -0.074 0.000 1.030 24 N CA 1.532 54.592 53.050 0.017 0.000 0.849 24 N CB -0.675 37.726 38.487 -0.143 0.000 1.012 24 N HN 0.492 nan 8.380 nan 0.000 0.423 25 F N 1.971 121.952 119.950 0.051 0.000 2.171 25 F HA -0.068 4.372 4.527 -0.146 0.000 0.300 25 F C 2.378 178.211 175.800 0.056 0.000 1.090 25 F CA 0.866 58.890 58.000 0.039 0.000 1.293 25 F CB -0.190 38.820 39.000 0.017 0.000 1.013 25 F HN -0.022 nan 8.300 nan 0.000 0.486 26 E N 0.366 120.725 120.200 0.264 0.000 2.077 26 E HA -0.226 4.036 4.350 -0.146 0.000 0.193 26 E C 2.167 178.853 176.600 0.144 0.000 0.989 26 E CA 1.176 57.716 56.400 0.234 0.000 0.800 26 E CB -0.392 29.508 29.700 0.332 0.000 0.746 26 E HN 0.413 nan 8.360 nan 0.000 0.452 27 K N 0.617 121.070 120.400 0.088 0.000 1.991 27 K HA -0.069 4.163 4.320 -0.146 0.000 0.207 27 K C 1.679 178.216 176.600 -0.105 0.000 1.045 27 K CA 1.319 57.536 56.287 -0.117 0.000 0.937 27 K CB 0.074 32.265 32.500 -0.515 0.000 0.720 27 K HN -0.036 nan 8.250 nan 0.000 0.438 28 N N 0.026 118.671 118.700 -0.090 0.000 2.409 28 N HA -0.069 4.583 4.740 -0.146 0.000 0.179 28 N C 1.556 177.068 175.510 0.004 0.000 1.032 28 N CA 0.925 53.932 53.050 -0.071 0.000 0.898 28 N CB 0.405 38.826 38.487 -0.109 0.000 0.971 28 N HN 0.089 nan 8.380 nan 0.000 0.441 29 V N -0.361 119.596 119.914 0.071 0.000 2.854 29 V HA 0.090 4.123 4.120 -0.146 0.000 0.236 29 V C 1.807 177.955 176.094 0.090 0.000 1.157 29 V CA 0.688 63.058 62.300 0.116 0.000 1.187 29 V CB -0.164 31.804 31.823 0.242 0.000 0.949 29 V HN 0.087 nan 8.190 nan 0.000 0.488 30 S N -0.653 115.109 115.700 0.105 0.000 2.489 30 S HA -0.032 4.350 4.470 -0.146 0.000 0.228 30 S C 0.620 175.253 174.600 0.054 0.000 0.995 30 S CA 0.155 58.404 58.200 0.082 0.000 0.934 30 S CB -0.202 63.061 63.200 0.105 0.000 0.771 30 S HN 0.666 nan 8.310 nan 0.000 0.522 31 Q N -0.427 119.394 119.800 0.035 0.000 2.452 31 Q HA -0.207 4.045 4.340 -0.146 0.000 0.318 31 Q C -0.282 175.722 176.000 0.007 0.000 1.386 31 Q CA 0.460 56.263 55.803 0.000 0.000 0.872 31 Q CB -1.734 26.999 28.738 -0.008 0.000 1.151 31 Q HN 0.519 nan 8.270 nan 0.000 0.417 32 A N 0.573 123.412 122.820 0.032 0.000 3.105 32 A HA 0.416 4.649 4.320 -0.146 0.000 0.336 32 A C 0.626 178.235 177.584 0.043 0.000 1.042 32 A CA -0.387 51.679 52.037 0.048 0.000 0.851 32 A CB 0.255 19.316 19.000 0.102 0.000 1.068 32 A HN 0.420 nan 8.150 nan 0.000 0.477 33 I N 0.824 121.345 120.570 -0.080 0.000 2.300 33 I HA -0.271 3.812 4.170 -0.146 0.000 0.252 33 I C 1.991 178.113 176.117 0.008 0.000 1.119 33 I CA 1.987 63.236 61.300 -0.085 0.000 1.384 33 I CB -0.159 37.696 38.000 -0.243 0.000 1.062 33 I HN 0.693 nan 8.210 nan 0.000 0.426 34 H N 0.487 119.634 119.070 0.127 0.000 2.428 34 H HA -0.027 4.440 4.556 -0.147 0.000 0.296 34 H C 2.159 177.532 175.328 0.075 0.000 1.062 34 H CA 1.184 57.286 56.048 0.090 0.000 1.350 34 H CB -0.244 29.547 29.762 0.047 0.000 1.403 34 H HN 0.416 nan 8.280 nan 0.000 0.533 35 K N 0.317 120.831 120.400 0.191 0.000 2.155 35 K HA -0.130 4.102 4.320 -0.146 0.000 0.203 35 K C 2.116 178.844 176.600 0.213 0.000 1.052 35 K CA 0.767 57.127 56.287 0.123 0.000 0.948 35 K CB -0.152 32.443 32.500 0.159 0.000 0.728 35 K HN 0.227 nan 8.250 nan 0.000 0.448 36 Y N 2.663 123.050 120.300 0.145 0.000 2.097 36 Y HA -0.237 4.225 4.550 -0.147 0.000 0.282 36 Y C 1.743 177.723 175.900 0.134 0.000 1.152 36 Y CA 1.589 59.786 58.100 0.161 0.000 1.136 36 Y CB -0.375 38.131 38.460 0.076 0.000 0.975 36 Y HN 0.043 nan 8.280 nan 0.000 0.498 37 N N 0.692 119.369 118.700 -0.039 0.000 2.244 37 N HA -0.142 4.510 4.740 -0.146 0.000 0.183 37 N C 1.967 177.412 175.510 -0.108 0.000 1.016 37 N CA 1.252 54.202 53.050 -0.167 0.000 0.866 37 N CB -0.558 37.952 38.487 0.039 0.000 0.980 37 N HN 0.579 nan 8.380 nan 0.000 0.430 38 A N 0.490 123.274 122.820 -0.060 0.000 1.877 38 A HA -0.147 4.085 4.320 -0.146 0.000 0.216 38 A C 1.874 179.377 177.584 -0.134 0.000 1.186 38 A CA 1.061 53.025 52.037 -0.122 0.000 0.620 38 A CB -0.884 17.999 19.000 -0.196 0.000 0.822 38 A HN 0.232 nan 8.150 nan 0.000 0.443 39 Y N -0.030 120.229 120.300 -0.067 0.000 2.181 39 Y HA -0.151 4.311 4.550 -0.147 0.000 0.288 39 Y C 2.650 178.480 175.900 -0.116 0.000 1.146 39 Y CA 1.669 59.727 58.100 -0.071 0.000 1.164 39 Y CB -0.359 38.079 38.460 -0.036 0.000 0.982 39 Y HN 0.244 nan 8.280 nan 0.000 0.515 40 R N 0.080 120.550 120.500 -0.051 0.000 2.081 40 R HA -0.178 4.075 4.340 -0.146 0.000 0.235 40 R C 2.292 178.548 176.300 -0.073 0.000 1.131 40 R CA 1.621 57.645 56.100 -0.128 0.000 0.960 40 R CB -0.268 29.846 30.300 -0.310 0.000 0.856 40 R HN 0.258 nan 8.270 nan 0.000 0.436 41 K N 0.726 121.083 120.400 -0.072 0.000 2.057 41 K HA -0.099 4.133 4.320 -0.146 0.000 0.206 41 K C 2.056 178.637 176.600 -0.031 0.000 1.050 41 K CA 1.348 57.607 56.287 -0.047 0.000 0.935 41 K CB -0.064 32.407 32.500 -0.047 0.000 0.715 41 K HN 0.155 nan 8.250 nan 0.000 0.439 42 A N 1.120 123.925 122.820 -0.026 0.000 1.902 42 A HA -0.076 4.157 4.320 -0.146 0.000 0.217 42 A C 2.338 179.917 177.584 -0.007 0.000 1.181 42 A CA 1.789 53.816 52.037 -0.016 0.000 0.623 42 A CB -0.791 18.211 19.000 0.003 0.000 0.818 42 A HN 0.482 nan 8.150 nan 0.000 0.443 43 A N -0.632 122.191 122.820 0.005 0.000 1.933 43 A HA -0.051 4.181 4.320 -0.146 0.000 0.218 43 A C 2.446 180.027 177.584 -0.005 0.000 1.175 43 A CA 2.055 54.090 52.037 -0.004 0.000 0.628 43 A CB -0.790 18.206 19.000 -0.008 0.000 0.814 43 A HN 0.447 nan 8.150 nan 0.000 0.444 44 S N -0.851 114.844 115.700 -0.008 0.000 2.348 44 S HA -0.143 4.240 4.470 -0.146 0.000 0.221 44 S C 1.934 176.542 174.600 0.013 0.000 1.033 44 S CA 1.282 59.482 58.200 0.001 0.000 1.010 44 S CB -0.671 62.525 63.200 -0.005 0.000 0.891 44 S HN 0.412 nan 8.310 nan 0.000 0.442 45 V N 2.026 121.943 119.914 0.006 0.000 2.469 45 V HA -0.140 3.892 4.120 -0.146 0.000 0.251 45 V C 1.763 177.873 176.094 0.028 0.000 1.064 45 V CA 1.565 63.874 62.300 0.015 0.000 1.066 45 V CB -0.437 31.381 31.823 -0.008 0.000 0.667 45 V HN 0.475 nan 8.190 nan 0.000 0.461 46 I N 0.019 120.593 120.570 0.007 0.000 2.406 46 I HA -0.083 3.999 4.170 -0.146 0.000 0.249 46 I C 2.572 178.735 176.117 0.077 0.000 1.122 46 I CA 1.152 62.463 61.300 0.019 0.000 1.431 46 I CB -0.546 37.444 38.000 -0.017 0.000 1.087 46 I HN 0.352 nan 8.210 nan 0.000 0.424 47 A N 0.672 123.521 122.820 0.048 0.000 2.070 47 A HA -0.163 4.070 4.320 -0.146 0.000 0.220 47 A C 2.128 179.748 177.584 0.060 0.000 1.159 47 A CA 1.398 53.464 52.037 0.047 0.000 0.656 47 A CB -0.301 18.715 19.000 0.025 0.000 0.800 47 A HN 0.359 nan 8.150 nan 0.000 0.453 48 K N -2.181 118.266 120.400 0.078 0.000 2.353 48 K HA 0.124 4.356 4.320 -0.146 0.000 0.195 48 K C -0.259 176.411 176.600 0.117 0.000 1.031 48 K CA -0.304 56.028 56.287 0.075 0.000 1.079 48 K CB 0.173 32.710 32.500 0.062 0.000 0.857 48 K HN 0.556 nan 8.250 nan 0.000 0.535 49 Y N 4.279 124.583 120.300 0.007 0.000 2.496 49 Y HA 0.026 4.487 4.550 -0.147 0.000 0.334 49 Y C -1.873 174.012 175.900 -0.026 0.000 1.080 49 Y CA -1.887 56.227 58.100 0.022 0.000 1.355 49 Y CB 0.805 39.299 38.460 0.057 0.000 1.193 49 Y HN -0.024 nan 8.280 nan 0.000 0.523 50 P HA 0.110 nan 4.420 nan 0.000 0.220 50 P C -1.378 175.374 177.300 -0.913 0.000 1.793 50 P CA 0.592 63.382 63.100 -0.517 0.000 0.917 50 P CB 0.004 31.414 31.700 -0.484 0.000 1.755 51 H N -0.593 118.259 119.070 -0.364 0.000 3.029 51 H HA 0.212 4.681 4.556 -0.146 0.000 0.358 51 H C -0.425 174.925 175.328 0.036 0.000 1.129 51 H CA -0.747 55.158 56.048 -0.238 0.000 1.230 51 H CB 2.184 31.677 29.762 -0.449 0.000 1.827 51 H HN 0.032 nan 8.280 nan 0.000 0.530 52 K N 3.803 124.309 120.400 0.177 0.000 2.363 52 K HA 0.195 4.427 4.320 -0.146 0.000 0.289 52 K C 0.097 176.829 176.600 0.220 0.000 1.063 52 K CA -0.348 56.044 56.287 0.175 0.000 0.967 52 K CB 0.082 32.653 32.500 0.118 0.000 0.987 52 K HN 0.435 nan 8.250 nan 0.000 0.473 53 I N 5.171 125.891 120.570 0.251 0.000 2.752 53 I HA -0.147 3.935 4.170 -0.146 0.000 0.289 53 I C 1.110 177.314 176.117 0.146 0.000 1.197 53 I CA 0.751 62.178 61.300 0.213 0.000 1.432 53 I CB 0.525 38.607 38.000 0.138 0.000 1.359 53 I HN 0.681 nan 8.210 nan 0.000 0.571 54 K N 3.600 124.071 120.400 0.118 0.000 2.355 54 K HA 0.150 4.382 4.320 -0.146 0.000 0.198 54 K C -0.092 176.549 176.600 0.068 0.000 1.039 54 K CA 0.136 56.474 56.287 0.085 0.000 1.075 54 K CB 0.442 32.983 32.500 0.068 0.000 0.870 54 K HN 0.816 nan 8.250 nan 0.000 0.540 55 S N -2.670 113.068 115.700 0.063 0.000 2.611 55 S HA 0.260 4.642 4.470 -0.146 0.000 0.270 55 S C 0.749 175.368 174.600 0.033 0.000 1.131 55 S CA -0.590 57.639 58.200 0.048 0.000 0.826 55 S CB 0.839 64.060 63.200 0.035 0.000 1.095 55 S HN 0.042 nan 8.310 nan 0.000 0.461 56 G N 0.653 109.471 108.800 0.031 0.000 2.432 56 G HA2 0.148 4.020 3.960 -0.146 0.000 0.219 56 G HA3 0.148 4.020 3.960 -0.146 0.000 0.219 56 G C 1.431 176.328 174.900 -0.004 0.000 1.135 56 G CA 0.993 46.102 45.100 0.016 0.000 0.767 56 G HN 1.385 nan 8.290 nan 0.000 0.550 57 A N 0.641 123.463 122.820 0.002 0.000 1.933 57 A HA -0.010 4.222 4.320 -0.146 0.000 0.218 57 A C 2.120 179.694 177.584 -0.016 0.000 1.175 57 A CA 1.946 53.980 52.037 -0.005 0.000 0.628 57 A CB -0.381 18.621 19.000 0.003 0.000 0.814 57 A HN 0.482 nan 8.150 nan 0.000 0.444 58 E N -0.068 120.125 120.200 -0.012 0.000 2.047 58 E HA -0.119 4.143 4.350 -0.146 0.000 0.191 58 E C 2.152 178.691 176.600 -0.101 0.000 0.987 58 E CA 1.028 57.416 56.400 -0.020 0.000 0.799 58 E CB -0.254 29.460 29.700 0.023 0.000 0.752 58 E HN 0.518 nan 8.360 nan 0.000 0.449 59 A N 1.431 124.180 122.820 -0.118 0.000 1.933 59 A HA -0.199 4.033 4.320 -0.146 0.000 0.218 59 A C 2.101 179.601 177.584 -0.140 0.000 1.175 59 A CA 1.668 53.591 52.037 -0.190 0.000 0.628 59 A CB -0.490 18.438 19.000 -0.121 0.000 0.814 59 A HN 0.213 nan 8.150 nan 0.000 0.444 60 K N 0.141 120.494 120.400 -0.079 0.000 2.281 60 K HA -0.163 4.069 4.320 -0.146 0.000 0.203 60 K C 1.708 178.274 176.600 -0.057 0.000 1.046 60 K CA 1.528 57.780 56.287 -0.057 0.000 0.938 60 K CB -0.136 32.344 32.500 -0.034 0.000 0.737 60 K HN 0.490 nan 8.250 nan 0.000 0.458 61 K N 0.305 120.667 120.400 -0.063 0.000 2.280 61 K HA -0.047 4.186 4.320 -0.146 0.000 0.202 61 K C 0.318 176.890 176.600 -0.047 0.000 1.047 61 K CA 0.463 56.725 56.287 -0.042 0.000 0.942 61 K CB -0.084 32.402 32.500 -0.024 0.000 0.739 61 K HN 0.169 nan 8.250 nan 0.000 0.457 62 L N 3.588 124.757 121.223 -0.089 0.000 2.367 62 L HA 0.148 4.401 4.340 -0.146 0.000 0.275 62 L C -2.024 174.815 176.870 -0.051 0.000 1.129 62 L CA -2.139 52.653 54.840 -0.079 0.000 0.839 62 L CB 0.152 42.123 42.059 -0.148 0.000 1.133 62 L HN -0.077 nan 8.230 nan 0.000 0.453 63 P HA 0.052 nan 4.420 nan 0.000 0.267 63 P C 0.673 177.954 177.300 -0.032 0.000 1.209 63 P CA 0.585 63.670 63.100 -0.024 0.000 0.763 63 P CB 1.237 32.932 31.700 -0.010 0.000 0.816 64 G N 2.015 110.791 108.800 -0.039 0.000 2.253 64 G HA2 -0.170 3.702 3.960 -0.146 0.000 0.209 64 G HA3 -0.170 3.702 3.960 -0.146 0.000 0.209 64 G C -0.262 174.602 174.900 -0.060 0.000 0.997 64 G CA -0.252 44.819 45.100 -0.048 0.000 0.640 64 G HN 0.522 nan 8.290 nan 0.000 0.496 65 V N 1.969 121.849 119.914 -0.057 0.000 2.347 65 V HA 0.736 4.768 4.120 -0.146 0.000 0.280 65 V C 1.022 177.085 176.094 -0.052 0.000 1.021 65 V CA 0.319 62.584 62.300 -0.058 0.000 0.847 65 V CB 0.893 32.676 31.823 -0.066 0.000 0.990 65 V HN 0.705 nan 8.190 nan 0.000 0.444 66 G N 2.970 111.738 108.800 -0.053 0.000 2.990 66 G HA2 0.367 4.239 3.960 -0.146 0.000 0.208 66 G HA3 0.367 4.239 3.960 -0.146 0.000 0.208 66 G C 0.926 175.809 174.900 -0.029 0.000 1.334 66 G CA 0.374 45.448 45.100 -0.043 0.000 1.024 66 G HN 0.481 nan 8.290 nan 0.000 0.574 67 T N 0.760 115.300 114.554 -0.023 0.000 2.708 67 T HA -0.087 4.176 4.350 -0.146 0.000 0.266 67 T C 2.440 177.139 174.700 -0.001 0.000 1.037 67 T CA 1.311 63.404 62.100 -0.011 0.000 1.146 67 T CB -0.131 68.732 68.868 -0.009 0.000 0.865 67 T HN 0.218 nan 8.240 nan 0.000 0.435 68 K N 1.071 121.468 120.400 -0.005 0.000 2.002 68 K HA 0.074 4.306 4.320 -0.146 0.000 0.209 68 K C 2.255 178.879 176.600 0.040 0.000 1.048 68 K CA 1.127 57.424 56.287 0.016 0.000 0.930 68 K CB -0.784 31.719 32.500 0.006 0.000 0.714 68 K HN 0.390 nan 8.250 nan 0.000 0.438 69 I N 1.077 121.662 120.570 0.026 0.000 2.493 69 I HA -0.222 3.860 4.170 -0.146 0.000 0.254 69 I C 2.367 178.507 176.117 0.039 0.000 1.160 69 I CA 0.765 62.101 61.300 0.060 0.000 1.445 69 I CB -0.310 37.712 38.000 0.037 0.000 1.086 69 I HN 0.055 nan 8.210 nan 0.000 0.433 70 A N 0.809 123.639 122.820 0.018 0.000 1.877 70 A HA -0.207 4.026 4.320 -0.146 0.000 0.216 70 A C 2.209 179.813 177.584 0.033 0.000 1.186 70 A CA 1.543 53.589 52.037 0.015 0.000 0.620 70 A CB -0.486 18.515 19.000 0.002 0.000 0.822 70 A HN 0.435 nan 8.150 nan 0.000 0.443 71 E N -0.014 120.208 120.200 0.036 0.000 2.077 71 E HA -0.197 4.065 4.350 -0.146 0.000 0.193 71 E C 2.011 178.649 176.600 0.063 0.000 0.989 71 E CA 1.336 57.762 56.400 0.044 0.000 0.800 71 E CB -0.217 29.507 29.700 0.039 0.000 0.746 71 E HN 0.582 nan 8.360 nan 0.000 0.452 72 K N 0.567 121.012 120.400 0.074 0.000 2.147 72 K HA -0.086 4.146 4.320 -0.146 0.000 0.205 72 K C 2.125 178.794 176.600 0.115 0.000 1.049 72 K CA 0.868 57.211 56.287 0.093 0.000 0.936 72 K CB -0.045 32.514 32.500 0.099 0.000 0.722 72 K HN 0.134 nan 8.250 nan 0.000 0.446 73 I N 1.149 121.775 120.570 0.092 0.000 2.353 73 I HA -0.241 3.841 4.170 -0.146 0.000 0.248 73 I C 1.663 177.873 176.117 0.154 0.000 1.119 73 I CA 1.023 62.393 61.300 0.117 0.000 1.417 73 I CB -0.186 37.852 38.000 0.063 0.000 1.078 73 I HN 0.130 nan 8.210 nan 0.000 0.421 74 D N 0.642 121.103 120.400 0.102 0.000 2.117 74 D HA -0.221 4.332 4.640 -0.146 0.000 0.197 74 D C 1.996 178.349 176.300 0.089 0.000 0.987 74 D CA 1.179 55.230 54.000 0.084 0.000 0.829 74 D CB -0.126 40.706 40.800 0.054 0.000 0.961 74 D HN 0.407 nan 8.370 nan 0.000 0.460 75 E N -0.327 119.933 120.200 0.100 0.000 2.051 75 E HA -0.176 4.086 4.350 -0.146 0.000 0.192 75 E C 2.073 178.738 176.600 0.109 0.000 0.991 75 E CA 0.514 56.967 56.400 0.088 0.000 0.799 75 E CB -0.173 29.581 29.700 0.089 0.000 0.748 75 E HN 0.204 nan 8.360 nan 0.000 0.449 76 F N 1.229 121.190 119.950 0.019 0.000 2.102 76 F HA -0.186 4.254 4.527 -0.145 0.000 0.298 76 F C 1.966 177.778 175.800 0.020 0.000 1.105 76 F CA 1.352 59.364 58.000 0.020 0.000 1.239 76 F CB -0.087 38.927 39.000 0.023 0.000 0.991 76 F HN -0.006 nan 8.300 nan 0.000 0.474 77 L N -0.119 121.174 121.223 0.116 0.000 2.046 77 L HA -0.204 4.048 4.340 -0.146 0.000 0.208 77 L C 2.794 179.621 176.870 -0.071 0.000 1.077 77 L CA 1.256 56.104 54.840 0.014 0.000 0.747 77 L CB -1.227 40.893 42.059 0.100 0.000 0.896 77 L HN 0.253 nan 8.230 nan 0.000 0.432 78 A N -0.327 122.473 122.820 -0.033 0.000 1.929 78 A HA -0.157 4.076 4.320 -0.146 0.000 0.216 78 A C 2.320 179.862 177.584 -0.071 0.000 1.176 78 A CA 2.046 54.060 52.037 -0.038 0.000 0.628 78 A CB -0.607 18.388 19.000 -0.008 0.000 0.816 78 A HN 0.503 nan 8.150 nan 0.000 0.444 79 T N -5.841 108.654 114.554 -0.097 0.000 3.001 79 T HA 0.419 4.682 4.350 -0.146 0.000 0.251 79 T C 1.342 175.929 174.700 -0.188 0.000 1.040 79 T CA 1.130 63.167 62.100 -0.105 0.000 0.985 79 T CB 0.323 69.157 68.868 -0.057 0.000 1.011 79 T HN 1.716 nan 8.240 nan 0.000 0.509 80 G N 2.203 110.780 108.800 -0.371 0.000 2.148 80 G HA2 -0.228 3.644 3.960 -0.146 0.000 0.254 80 G HA3 -0.228 3.644 3.960 -0.146 0.000 0.254 80 G C -0.092 174.518 174.900 -0.484 0.000 0.981 80 G CA 0.634 45.381 45.100 -0.588 0.000 0.670 80 G HN 1.049 nan 8.290 nan 0.000 0.528 81 K N -1.797 118.459 120.400 -0.240 0.000 2.680 81 K HA 0.737 4.970 4.320 -0.146 0.000 0.295 81 K C -1.593 175.098 176.600 0.151 0.000 1.052 81 K CA -1.305 55.020 56.287 0.065 0.000 0.863 81 K CB 0.872 33.389 32.500 0.027 0.000 1.549 81 K HN 0.256 nan 8.250 nan 0.000 0.391 82 L N 2.236 123.552 121.223 0.155 0.000 2.343 82 L HA 0.451 4.703 4.340 -0.146 0.000 0.278 82 L C 1.224 178.125 176.870 0.051 0.000 0.996 82 L CA -0.879 54.026 54.840 0.108 0.000 0.831 82 L CB 1.793 43.915 42.059 0.105 0.000 1.232 82 L HN 0.685 nan 8.230 nan 0.000 0.413 83 R N 1.684 122.204 120.500 0.033 0.000 2.096 83 R HA -0.198 4.055 4.340 -0.146 0.000 0.240 83 R C 1.613 177.909 176.300 -0.006 0.000 1.139 83 R CA 1.641 57.748 56.100 0.012 0.000 0.952 83 R CB -0.042 30.264 30.300 0.009 0.000 0.854 83 R HN 0.556 nan 8.270 nan 0.000 0.436 84 K N 0.309 120.704 120.400 -0.008 0.000 2.057 84 K HA -0.154 4.078 4.320 -0.146 0.000 0.207 84 K C 2.100 178.654 176.600 -0.078 0.000 1.049 84 K CA 1.022 57.288 56.287 -0.037 0.000 0.931 84 K CB -0.251 32.235 32.500 -0.023 0.000 0.714 84 K HN 0.020 nan 8.250 nan 0.000 0.440 85 L N 1.922 123.112 121.223 -0.055 0.000 2.017 85 L HA -0.162 4.091 4.340 -0.146 0.000 0.208 85 L C 2.092 178.921 176.870 -0.070 0.000 1.073 85 L CA 1.822 56.615 54.840 -0.078 0.000 0.745 85 L CB -0.398 41.656 42.059 -0.010 0.000 0.894 85 L HN 0.114 nan 8.230 nan 0.000 0.432 86 E N -0.191 119.995 120.200 -0.023 0.000 2.070 86 E HA -0.295 3.967 4.350 -0.146 0.000 0.197 86 E C 2.224 178.799 176.600 -0.041 0.000 1.004 86 E CA 1.378 57.770 56.400 -0.013 0.000 0.805 86 E CB -0.222 29.480 29.700 0.003 0.000 0.744 86 E HN 0.320 nan 8.360 nan 0.000 0.451 87 K N 1.052 121.417 120.400 -0.058 0.000 2.057 87 K HA -0.037 4.195 4.320 -0.146 0.000 0.207 87 K C 2.102 178.635 176.600 -0.112 0.000 1.049 87 K CA 0.772 57.019 56.287 -0.067 0.000 0.931 87 K CB -0.504 31.960 32.500 -0.058 0.000 0.714 87 K HN 0.111 nan 8.250 nan 0.000 0.440 88 I N 0.106 120.553 120.570 -0.205 0.000 2.439 88 I HA -0.217 3.866 4.170 -0.146 0.000 0.251 88 I C 1.957 177.891 176.117 -0.305 0.000 1.139 88 I CA 0.914 62.003 61.300 -0.351 0.000 1.438 88 I CB 0.025 37.619 38.000 -0.677 0.000 1.085 88 I HN 0.170 nan 8.210 nan 0.000 0.427 89 R N 0.446 120.833 120.500 -0.188 0.000 2.105 89 R HA -0.234 4.018 4.340 -0.146 0.000 0.239 89 R C 1.993 178.314 176.300 0.035 0.000 1.135 89 R CA 1.918 58.026 56.100 0.013 0.000 0.967 89 R CB -0.268 30.061 30.300 0.049 0.000 0.861 89 R HN 0.617 nan 8.270 nan 0.000 0.442 90 Q N 0.296 120.092 119.800 -0.007 0.000 2.360 90 Q HA 0.033 4.285 4.340 -0.146 0.000 0.202 90 Q C -0.501 175.500 176.000 0.001 0.000 0.915 90 Q CA 0.127 55.931 55.803 0.003 0.000 0.943 90 Q CB 0.191 28.926 28.738 -0.005 0.000 1.064 90 Q HN 0.066 nan 8.270 nan 0.000 0.511 91 D N 1.018 121.413 120.400 -0.010 0.000 2.338 91 D HA -0.019 4.533 4.640 -0.146 0.000 0.255 91 D C 0.251 176.571 176.300 0.034 0.000 1.237 91 D CA -0.111 53.888 54.000 -0.001 0.000 0.883 91 D CB 0.947 41.731 40.800 -0.026 0.000 1.087 91 D HN 0.116 nan 8.370 nan 0.000 0.485 92 D N 1.953 122.370 120.400 0.029 0.000 2.149 92 D HA -0.173 4.380 4.640 -0.146 0.000 0.198 92 D C 1.465 177.801 176.300 0.059 0.000 0.990 92 D CA 1.390 55.413 54.000 0.038 0.000 0.839 92 D CB 0.360 41.173 40.800 0.022 0.000 0.948 92 D HN 0.421 nan 8.370 nan 0.000 0.460 93 T N -1.260 113.328 114.554 0.057 0.000 2.732 93 T HA -0.074 4.188 4.350 -0.146 0.000 0.261 93 T C 2.109 176.874 174.700 0.108 0.000 1.040 93 T CA 1.343 63.486 62.100 0.071 0.000 1.145 93 T CB -0.319 68.582 68.868 0.054 0.000 0.866 93 T HN 0.033 nan 8.240 nan 0.000 0.427 94 S N 1.803 117.574 115.700 0.118 0.000 2.368 94 S HA -0.111 4.271 4.470 -0.146 0.000 0.224 94 S C 2.528 177.328 174.600 0.334 0.000 1.029 94 S CA 1.396 59.716 58.200 0.201 0.000 0.988 94 S CB -0.420 62.864 63.200 0.140 0.000 0.838 94 S HN 0.722 nan 8.310 nan 0.000 0.462 95 S N 1.599 117.478 115.700 0.297 0.000 2.399 95 S HA -0.043 4.340 4.470 -0.146 0.000 0.231 95 S C 1.902 176.641 174.600 0.231 0.000 1.022 95 S CA 1.257 59.651 58.200 0.325 0.000 0.983 95 S CB -0.508 62.824 63.200 0.219 0.000 0.803 95 S HN 0.353 nan 8.310 nan 0.000 0.480 96 S N 1.873 117.682 115.700 0.182 0.000 2.371 96 S HA 0.179 4.561 4.470 -0.146 0.000 0.224 96 S C 1.779 176.503 174.600 0.207 0.000 1.029 96 S CA 1.065 59.380 58.200 0.191 0.000 0.978 96 S CB -0.458 62.820 63.200 0.130 0.000 0.833 96 S HN 0.496 nan 8.310 nan 0.000 0.466 97 I N 1.994 122.662 120.570 0.163 0.000 2.142 97 I HA -0.218 3.864 4.170 -0.146 0.000 0.240 97 I C 2.465 178.632 176.117 0.083 0.000 1.078 97 I CA 1.264 62.637 61.300 0.122 0.000 1.343 97 I CB -0.518 37.548 38.000 0.110 0.000 1.046 97 I HN 0.276 nan 8.210 nan 0.000 0.405 98 N N 1.153 119.898 118.700 0.074 0.000 2.061 98 N HA -0.299 4.354 4.740 -0.146 0.000 0.193 98 N C 1.855 177.359 175.510 -0.010 0.000 1.030 98 N CA 1.792 54.798 53.050 -0.073 0.000 0.856 98 N CB -0.374 37.907 38.487 -0.343 0.000 1.023 98 N HN 0.299 nan 8.380 nan 0.000 0.424 99 F N 0.969 120.901 119.950 -0.030 0.000 2.102 99 F HA -0.020 4.420 4.527 -0.146 0.000 0.298 99 F C 1.869 177.693 175.800 0.039 0.000 1.105 99 F CA 1.251 59.257 58.000 0.009 0.000 1.239 99 F CB -0.534 38.473 39.000 0.011 0.000 0.991 99 F HN 0.078 nan 8.300 nan 0.000 0.474 100 L N 0.284 121.385 121.223 -0.203 0.000 2.261 100 L HA -0.217 4.036 4.340 -0.146 0.000 0.216 100 L C 2.342 179.093 176.870 -0.198 0.000 1.114 100 L CA 1.713 56.381 54.840 -0.285 0.000 0.777 100 L CB -1.364 40.693 42.059 -0.004 0.000 0.910 100 L HN 0.390 nan 8.230 nan 0.000 0.440 101 T N -3.647 110.829 114.554 -0.130 0.000 3.113 101 T HA -0.119 4.143 4.350 -0.146 0.000 0.263 101 T C 1.775 176.425 174.700 -0.084 0.000 1.143 101 T CA 0.387 62.435 62.100 -0.087 0.000 1.090 101 T CB -0.236 68.581 68.868 -0.085 0.000 0.922 101 T HN 0.306 nan 8.240 nan 0.000 0.521 102 R N 0.652 121.080 120.500 -0.120 0.000 2.280 102 R HA 0.146 4.399 4.340 -0.146 0.000 0.207 102 R C 0.124 176.477 176.300 0.089 0.000 1.043 102 R CA 0.105 56.187 56.100 -0.030 0.000 1.006 102 R CB -0.168 30.138 30.300 0.010 0.000 0.885 102 R HN 0.325 nan 8.270 nan 0.000 0.467 103 V N 1.574 121.559 119.914 0.118 0.000 2.455 103 V HA 0.005 4.038 4.120 -0.146 0.000 0.273 103 V C 0.534 176.689 176.094 0.101 0.000 1.045 103 V CA -0.288 62.123 62.300 0.185 0.000 0.976 103 V CB 1.394 33.261 31.823 0.073 0.000 0.993 103 V HN 0.120 nan 8.190 nan 0.000 0.475 104 S N 4.300 120.101 115.700 0.169 0.000 2.544 104 S HA 0.395 4.777 4.470 -0.146 0.000 0.290 104 S C 1.325 175.962 174.600 0.062 0.000 1.276 104 S CA 0.840 59.156 58.200 0.193 0.000 1.075 104 S CB -0.068 63.390 63.200 0.430 0.000 0.849 104 S HN 1.659 nan 8.310 nan 0.000 0.494 105 G N 4.237 112.874 108.800 -0.272 0.000 2.284 105 G HA2 -0.195 3.677 3.960 -0.146 0.000 0.216 105 G HA3 -0.195 3.677 3.960 -0.146 0.000 0.216 105 G C 0.128 174.901 174.900 -0.212 0.000 1.009 105 G CA -0.031 44.719 45.100 -0.583 0.000 0.625 105 G HN 0.731 nan 8.290 nan 0.000 0.501 106 I N 2.697 123.223 120.570 -0.074 0.000 2.297 106 I HA 0.550 4.632 4.170 -0.146 0.000 0.291 106 I C 1.206 177.296 176.117 -0.045 0.000 1.033 106 I CA 0.054 61.353 61.300 -0.002 0.000 1.253 106 I CB 1.130 39.183 38.000 0.089 0.000 1.396 106 I HN 0.248 nan 8.210 nan 0.000 0.476 107 G N 6.380 115.140 108.800 -0.067 0.000 2.671 107 G HA2 0.390 4.262 3.960 -0.146 0.000 0.275 107 G HA3 0.390 4.262 3.960 -0.146 0.000 0.275 107 G C -2.128 172.732 174.900 -0.067 0.000 1.368 107 G CA -0.978 44.075 45.100 -0.078 0.000 1.044 107 G HN 0.309 nan 8.290 nan 0.000 0.543 108 P HA -0.113 nan 4.420 nan 0.000 0.215 108 P C 2.233 179.499 177.300 -0.057 0.000 1.153 108 P CA 1.902 64.967 63.100 -0.058 0.000 0.853 108 P CB 0.193 31.855 31.700 -0.064 0.000 0.788 109 S N -1.013 114.642 115.700 -0.075 0.000 2.348 109 S HA -0.160 4.222 4.470 -0.146 0.000 0.221 109 S C 1.994 176.507 174.600 -0.145 0.000 1.033 109 S CA 1.489 59.634 58.200 -0.092 0.000 1.010 109 S CB -1.105 62.041 63.200 -0.090 0.000 0.891 109 S HN 0.059 nan 8.310 nan 0.000 0.442 110 A N 1.497 124.208 122.820 -0.181 0.000 1.877 110 A HA 0.166 4.398 4.320 -0.146 0.000 0.216 110 A C 2.477 179.881 177.584 -0.300 0.000 1.186 110 A CA 1.980 53.805 52.037 -0.354 0.000 0.620 110 A CB -1.471 17.367 19.000 -0.271 0.000 0.822 110 A HN 0.773 nan 8.150 nan 0.000 0.443 111 A N -0.054 122.741 122.820 -0.041 0.000 1.908 111 A HA -0.203 4.030 4.320 -0.146 0.000 0.218 111 A C 2.184 179.806 177.584 0.063 0.000 1.181 111 A CA 2.325 54.422 52.037 0.100 0.000 0.627 111 A CB -0.467 18.569 19.000 0.059 0.000 0.818 111 A HN 0.541 nan 8.150 nan 0.000 0.445 112 R N 0.186 120.681 120.500 -0.009 0.000 2.073 112 R HA -0.090 4.162 4.340 -0.146 0.000 0.234 112 R C 2.011 178.297 176.300 -0.022 0.000 1.134 112 R CA 2.204 58.303 56.100 -0.002 0.000 0.952 112 R CB -0.459 29.830 30.300 -0.019 0.000 0.850 112 R HN 0.528 nan 8.270 nan 0.000 0.433 113 K N -0.656 119.674 120.400 -0.117 0.000 2.063 113 K HA -0.136 4.096 4.320 -0.146 0.000 0.208 113 K C 1.999 178.557 176.600 -0.070 0.000 1.048 113 K CA 1.708 57.904 56.287 -0.152 0.000 0.928 113 K CB -0.317 32.004 32.500 -0.298 0.000 0.713 113 K HN 0.102 nan 8.250 nan 0.000 0.442 114 F N 0.883 120.830 119.950 -0.005 0.000 2.102 114 F HA -0.200 4.239 4.527 -0.147 0.000 0.298 114 F C 2.376 178.179 175.800 0.006 0.000 1.105 114 F CA 0.821 58.819 58.000 -0.003 0.000 1.239 114 F CB -1.046 37.950 39.000 -0.008 0.000 0.991 114 F HN -0.235 nan 8.300 nan 0.000 0.474 115 V N 0.027 120.068 119.914 0.211 0.000 2.343 115 V HA -0.281 3.752 4.120 -0.146 0.000 0.247 115 V C 2.024 178.171 176.094 0.088 0.000 1.051 115 V CA 2.019 64.397 62.300 0.129 0.000 1.036 115 V CB -0.630 31.258 31.823 0.108 0.000 0.654 115 V HN 0.237 nan 8.190 nan 0.000 0.451 116 D N 0.565 121.006 120.400 0.068 0.000 2.221 116 D HA -0.169 4.384 4.640 -0.146 0.000 0.204 116 D C 1.850 178.178 176.300 0.047 0.000 0.982 116 D CA 1.563 55.589 54.000 0.043 0.000 0.857 116 D CB -0.108 40.704 40.800 0.020 0.000 0.934 116 D HN 0.804 nan 8.370 nan 0.000 0.475 117 E N -1.134 119.108 120.200 0.070 0.000 2.496 117 E HA 0.354 4.616 4.350 -0.146 0.000 0.200 117 E C 1.075 177.714 176.600 0.065 0.000 1.016 117 E CA 0.359 56.798 56.400 0.066 0.000 0.962 117 E CB 0.443 30.189 29.700 0.076 0.000 1.071 117 E HN 0.095 nan 8.360 nan 0.000 0.457 118 G N 1.675 110.512 108.800 0.062 0.000 2.217 118 G HA2 -0.279 3.594 3.960 -0.146 0.000 0.246 118 G HA3 -0.279 3.594 3.960 -0.146 0.000 0.246 118 G C 0.288 175.211 174.900 0.038 0.000 0.990 118 G CA 0.024 45.150 45.100 0.043 0.000 0.627 118 G HN 0.347 nan 8.290 nan 0.000 0.522 119 I N 1.388 121.995 120.570 0.061 0.000 2.329 119 I HA 0.266 4.348 4.170 -0.146 0.000 0.295 119 I C 1.219 177.355 176.117 0.033 0.000 1.109 119 I CA 0.240 61.546 61.300 0.009 0.000 1.297 119 I CB 0.882 38.858 38.000 -0.040 0.000 1.433 119 I HN 0.124 nan 8.210 nan 0.000 0.509 120 K N 2.867 123.276 120.400 0.016 0.000 2.435 120 K HA 0.127 4.360 4.320 -0.146 0.000 0.199 120 K C 0.638 177.282 176.600 0.073 0.000 1.153 120 K CA 0.203 56.523 56.287 0.055 0.000 0.974 120 K CB 0.787 33.312 32.500 0.043 0.000 0.997 120 K HN 0.688 nan 8.250 nan 0.000 0.547 121 T N -2.567 111.994 114.554 0.012 0.000 2.940 121 T HA 0.372 4.634 4.350 -0.146 0.000 0.288 121 T C 1.146 175.842 174.700 -0.007 0.000 1.045 121 T CA -0.860 61.252 62.100 0.019 0.000 1.018 121 T CB 1.333 70.158 68.868 -0.071 0.000 1.151 121 T HN -0.124 nan 8.240 nan 0.000 0.529 122 L N 0.163 121.392 121.223 0.011 0.000 2.083 122 L HA -0.087 4.166 4.340 -0.146 0.000 0.209 122 L C 2.697 179.486 176.870 -0.135 0.000 1.083 122 L CA 1.467 56.231 54.840 -0.126 0.000 0.752 122 L CB -0.658 41.276 42.059 -0.209 0.000 0.899 122 L HN 0.707 nan 8.230 nan 0.000 0.433 123 E N 0.173 120.310 120.200 -0.106 0.000 2.085 123 E HA -0.209 4.053 4.350 -0.146 0.000 0.194 123 E C 1.829 178.368 176.600 -0.101 0.000 0.994 123 E CA 1.260 57.602 56.400 -0.097 0.000 0.801 123 E CB -0.292 29.360 29.700 -0.080 0.000 0.743 123 E HN 0.419 nan 8.360 nan 0.000 0.453 124 D N 0.022 120.361 120.400 -0.102 0.000 2.144 124 D HA -0.104 4.448 4.640 -0.146 0.000 0.200 124 D C 2.028 178.231 176.300 -0.161 0.000 0.978 124 D CA 0.681 54.615 54.000 -0.109 0.000 0.833 124 D CB -0.121 40.623 40.800 -0.094 0.000 0.961 124 D HN 0.190 nan 8.370 nan 0.000 0.470 125 L N 0.521 121.617 121.223 -0.212 0.000 2.056 125 L HA -0.107 4.145 4.340 -0.146 0.000 0.207 125 L C 2.638 179.389 176.870 -0.197 0.000 1.078 125 L CA 0.992 55.661 54.840 -0.286 0.000 0.749 125 L CB -0.248 41.617 42.059 -0.324 0.000 0.901 125 L HN -0.087 nan 8.230 nan 0.000 0.433 126 R N 0.274 120.679 120.500 -0.158 0.000 2.127 126 R HA -0.170 4.082 4.340 -0.146 0.000 0.238 126 R C 2.103 178.344 176.300 -0.099 0.000 1.134 126 R CA 1.213 57.239 56.100 -0.124 0.000 0.975 126 R CB -0.189 30.044 30.300 -0.111 0.000 0.865 126 R HN 0.388 nan 8.270 nan 0.000 0.447 127 K N -0.098 120.245 120.400 -0.095 0.000 2.365 127 K HA 0.035 4.268 4.320 -0.146 0.000 0.197 127 K C 0.437 176.998 176.600 -0.065 0.000 1.042 127 K CA 0.462 56.706 56.287 -0.071 0.000 0.987 127 K CB 0.266 32.729 32.500 -0.062 0.000 0.779 127 K HN 0.150 nan 8.250 nan 0.000 0.484 128 N N 1.642 120.289 118.700 -0.089 0.000 2.699 128 N HA -0.011 4.641 4.740 -0.146 0.000 0.317 128 N C 0.345 175.817 175.510 -0.063 0.000 1.661 128 N CA 0.091 53.099 53.050 -0.069 0.000 0.979 128 N CB 1.165 39.603 38.487 -0.082 0.000 1.329 128 N HN 0.279 nan 8.380 nan 0.000 0.497 129 E N 1.594 121.763 120.200 -0.051 0.000 2.070 129 E HA -0.240 4.022 4.350 -0.146 0.000 0.197 129 E C 0.577 177.177 176.600 0.000 0.000 1.004 129 E CA 2.063 58.441 56.400 -0.036 0.000 0.805 129 E CB 0.152 29.832 29.700 -0.033 0.000 0.744 129 E HN 0.341 nan 8.360 nan 0.000 0.451 130 D N 0.038 120.444 120.400 0.010 0.000 2.384 130 D HA -0.153 4.399 4.640 -0.146 0.000 0.222 130 D C 1.124 177.457 176.300 0.054 0.000 0.976 130 D CA 0.838 54.855 54.000 0.029 0.000 0.915 130 D CB -0.129 40.685 40.800 0.023 0.000 0.896 130 D HN 0.228 nan 8.370 nan 0.000 0.523 131 K N -0.730 119.714 120.400 0.073 0.000 2.374 131 K HA 0.173 4.405 4.320 -0.146 0.000 0.196 131 K C -0.389 176.341 176.600 0.218 0.000 1.023 131 K CA -0.293 56.085 56.287 0.151 0.000 1.103 131 K CB 0.510 33.141 32.500 0.217 0.000 0.848 131 K HN 0.094 nan 8.250 nan 0.000 0.528 132 L N 2.200 123.503 121.223 0.134 0.000 2.307 132 L HA 0.166 4.418 4.340 -0.146 0.000 0.284 132 L C 0.121 177.057 176.870 0.110 0.000 1.023 132 L CA -0.753 54.172 54.840 0.143 0.000 0.810 132 L CB 1.155 43.246 42.059 0.053 0.000 1.231 132 L HN 0.134 nan 8.230 nan 0.000 0.423 133 N N 0.280 119.050 118.700 0.118 0.000 2.285 133 N HA -0.017 4.635 4.740 -0.146 0.000 0.262 133 N C 1.050 176.649 175.510 0.147 0.000 1.299 133 N CA 0.028 53.149 53.050 0.119 0.000 0.930 133 N CB 0.069 38.620 38.487 0.106 0.000 1.157 133 N HN 0.625 nan 8.380 nan 0.000 0.532 134 H N -1.593 117.522 119.070 0.075 0.000 2.321 134 H HA -0.156 4.312 4.556 -0.147 0.000 0.300 134 H C 1.961 177.359 175.328 0.116 0.000 1.087 134 H CA 2.397 58.488 56.048 0.072 0.000 1.319 134 H CB -0.562 29.233 29.762 0.055 0.000 1.379 134 H HN 0.804 nan 8.280 nan 0.000 0.501 135 H N -0.331 118.721 119.070 -0.030 0.000 2.319 135 H HA -0.154 4.314 4.556 -0.147 0.000 0.299 135 H C 2.276 177.567 175.328 -0.061 0.000 1.092 135 H CA 1.733 57.737 56.048 -0.073 0.000 1.302 135 H CB 0.176 29.945 29.762 0.013 0.000 1.373 135 H HN 0.508 nan 8.280 nan 0.000 0.497 136 Q N 0.016 119.920 119.800 0.175 0.000 2.135 136 Q HA -0.165 4.088 4.340 -0.146 0.000 0.204 136 Q C 2.483 178.497 176.000 0.024 0.000 0.981 136 Q CA 1.452 57.313 55.803 0.096 0.000 0.856 136 Q CB -0.016 28.776 28.738 0.090 0.000 0.902 136 Q HN 0.499 nan 8.270 nan 0.000 0.425 137 R N 0.036 120.521 120.500 -0.025 0.000 2.092 137 R HA -0.096 4.156 4.340 -0.146 0.000 0.231 137 R C 2.198 178.397 176.300 -0.167 0.000 1.119 137 R CA 0.954 56.999 56.100 -0.093 0.000 0.970 137 R CB -0.140 30.114 30.300 -0.076 0.000 0.864 137 R HN 0.220 nan 8.270 nan 0.000 0.440 138 I N 0.049 120.509 120.570 -0.183 0.000 2.252 138 I HA -0.123 3.959 4.170 -0.146 0.000 0.245 138 I C 2.443 178.479 176.117 -0.135 0.000 1.102 138 I CA 1.566 62.755 61.300 -0.186 0.000 1.385 138 I CB -1.619 36.304 38.000 -0.129 0.000 1.064 138 I HN 0.271 nan 8.210 nan 0.000 0.414 139 G N 0.948 109.769 108.800 0.034 0.000 2.422 139 G HA2 -0.239 3.633 3.960 -0.146 0.000 0.218 139 G HA3 -0.239 3.633 3.960 -0.146 0.000 0.218 139 G C 1.751 176.615 174.900 -0.059 0.000 1.146 139 G CA 0.651 45.794 45.100 0.071 0.000 0.769 139 G HN 0.334 nan 8.290 nan 0.000 0.547 140 L N 0.722 121.894 121.223 -0.085 0.000 2.044 140 L HA 0.168 4.420 4.340 -0.146 0.000 0.205 140 L C 2.613 179.362 176.870 -0.201 0.000 1.075 140 L CA 2.422 57.198 54.840 -0.107 0.000 0.747 140 L CB -0.602 41.372 42.059 -0.142 0.000 0.903 140 L HN 0.227 nan 8.230 nan 0.000 0.435 141 K N -1.320 118.859 120.400 -0.368 0.000 2.103 141 K HA -0.222 4.010 4.320 -0.146 0.000 0.207 141 K C 0.683 176.875 176.600 -0.679 0.000 1.048 141 K CA 1.831 57.769 56.287 -0.582 0.000 0.930 141 K CB -0.197 31.783 32.500 -0.865 0.000 0.716 141 K HN 0.444 nan 8.250 nan 0.000 0.444 142 Y N -0.527 119.484 120.300 -0.482 0.000 2.720 142 Y HA 0.132 4.595 4.550 -0.145 0.000 0.277 142 Y C 0.921 176.457 175.900 -0.606 0.000 1.144 142 Y CA -1.077 56.612 58.100 -0.685 0.000 1.221 142 Y CB -0.450 37.223 38.460 -1.311 0.000 1.163 142 Y HN 0.033 nan 8.280 nan 0.000 0.537 143 F N 1.112 120.875 119.950 -0.311 0.000 2.063 143 F HA -0.253 4.187 4.527 -0.144 0.000 0.298 143 F C 2.246 178.023 175.800 -0.038 0.000 1.109 143 F CA 2.320 60.227 58.000 -0.156 0.000 1.212 143 F CB -0.524 38.415 39.000 -0.101 0.000 0.973 143 F HN 0.194 nan 8.300 nan 0.000 0.480 144 G N -0.619 108.245 108.800 0.105 0.000 2.421 144 G HA2 -0.260 3.613 3.960 -0.146 0.000 0.216 144 G HA3 -0.260 3.613 3.960 -0.146 0.000 0.216 144 G C 1.359 176.279 174.900 0.033 0.000 1.171 144 G CA 0.994 46.131 45.100 0.063 0.000 0.775 144 G HN 0.351 nan 8.290 nan 0.000 0.543 145 D N 0.515 120.964 120.400 0.082 0.000 2.123 145 D HA -0.091 4.461 4.640 -0.146 0.000 0.196 145 D C 2.184 178.640 176.300 0.261 0.000 0.992 145 D CA 0.591 54.689 54.000 0.162 0.000 0.833 145 D CB -0.380 40.548 40.800 0.214 0.000 0.954 145 D HN 0.231 nan 8.370 nan 0.000 0.455 146 F N 1.369 121.303 119.950 -0.027 0.000 2.269 146 F HA -0.052 4.390 4.527 -0.143 0.000 0.301 146 F C 2.150 177.881 175.800 -0.115 0.000 1.082 146 F CA 0.594 58.551 58.000 -0.072 0.000 1.360 146 F CB -0.694 38.266 39.000 -0.068 0.000 1.041 146 F HN 0.089 nan 8.300 nan 0.000 0.512 147 E N -0.123 120.087 120.200 0.018 0.000 2.481 147 E HA -0.037 4.226 4.350 -0.146 0.000 0.195 147 E C 0.465 177.061 176.600 -0.006 0.000 1.047 147 E CA 0.137 56.503 56.400 -0.057 0.000 0.867 147 E CB 0.128 29.723 29.700 -0.175 0.000 0.858 147 E HN 0.317 nan 8.360 nan 0.000 0.513 148 K N 1.291 121.710 120.400 0.031 0.000 2.185 148 K HA 0.275 4.507 4.320 -0.146 0.000 0.271 148 K C 0.279 176.897 176.600 0.030 0.000 1.013 148 K CA -0.318 55.991 56.287 0.038 0.000 0.943 148 K CB 1.278 33.814 32.500 0.059 0.000 0.998 148 K HN -0.107 nan 8.250 nan 0.000 0.468 149 R N 1.347 121.863 120.500 0.028 0.000 2.546 149 R HA 0.377 4.630 4.340 -0.146 0.000 0.266 149 R C 0.019 176.335 176.300 0.026 0.000 1.086 149 R CA -0.541 55.572 56.100 0.021 0.000 1.160 149 R CB 0.537 30.852 30.300 0.024 0.000 1.138 149 R HN 0.477 nan 8.270 nan 0.000 0.567 150 I N 3.485 124.065 120.570 0.018 0.000 2.354 150 I HA 0.245 4.328 4.170 -0.146 0.000 0.286 150 I C -1.999 174.138 176.117 0.032 0.000 1.007 150 I CA -2.456 58.853 61.300 0.015 0.000 1.167 150 I CB 1.708 39.695 38.000 -0.021 0.000 1.320 150 I HN 0.252 nan 8.210 nan 0.000 0.458 151 P HA 0.047 nan 4.420 nan 0.000 0.268 151 P C 0.449 177.788 177.300 0.065 0.000 1.204 151 P CA -0.228 62.906 63.100 0.057 0.000 0.768 151 P CB 1.108 32.846 31.700 0.064 0.000 0.842 152 R N 2.065 122.620 120.500 0.093 0.000 2.154 152 R HA -0.246 4.007 4.340 -0.146 0.000 0.248 152 R C 1.881 178.258 176.300 0.129 0.000 1.155 152 R CA 1.950 58.142 56.100 0.152 0.000 0.979 152 R CB -0.286 30.098 30.300 0.140 0.000 0.869 152 R HN 0.432 nan 8.270 nan 0.000 0.452 153 E N 0.859 121.107 120.200 0.080 0.000 2.153 153 E HA -0.188 4.074 4.350 -0.146 0.000 0.194 153 E C 1.338 177.951 176.600 0.022 0.000 0.988 153 E CA 1.744 58.180 56.400 0.059 0.000 0.811 153 E CB -0.007 29.727 29.700 0.056 0.000 0.746 153 E HN 0.473 nan 8.360 nan 0.000 0.466 154 E N -0.937 119.262 120.200 -0.001 0.000 2.158 154 E HA -0.064 4.198 4.350 -0.146 0.000 0.191 154 E C 1.891 178.423 176.600 -0.113 0.000 0.982 154 E CA 0.668 57.014 56.400 -0.091 0.000 0.823 154 E CB -0.015 29.626 29.700 -0.098 0.000 0.766 154 E HN 0.301 nan 8.360 nan 0.000 0.468 155 M N 0.347 119.896 119.600 -0.086 0.000 2.175 155 M HA -0.112 4.280 4.480 -0.146 0.000 0.264 155 M C 2.251 178.400 176.300 -0.252 0.000 1.063 155 M CA 1.262 56.419 55.300 -0.238 0.000 1.119 155 M CB -0.633 31.793 32.600 -0.290 0.000 1.377 155 M HN 0.182 nan 8.290 nan 0.000 0.415 156 L N -0.530 120.682 121.223 -0.019 0.000 2.046 156 L HA -0.242 4.010 4.340 -0.146 0.000 0.208 156 L C 2.518 179.358 176.870 -0.049 0.000 1.077 156 L CA 1.253 56.123 54.840 0.050 0.000 0.747 156 L CB -0.680 41.451 42.059 0.119 0.000 0.896 156 L HN 0.382 nan 8.230 nan 0.000 0.432 157 Q N -0.597 119.157 119.800 -0.077 0.000 2.124 157 Q HA -0.191 4.061 4.340 -0.146 0.000 0.202 157 Q C 2.302 178.204 176.000 -0.164 0.000 0.977 157 Q CA 1.458 57.194 55.803 -0.112 0.000 0.850 157 Q CB -0.095 28.563 28.738 -0.133 0.000 0.901 157 Q HN 0.526 nan 8.270 nan 0.000 0.429 158 M N 0.026 119.529 119.600 -0.161 0.000 2.132 158 M HA -0.212 4.180 4.480 -0.146 0.000 0.263 158 M C 2.324 178.464 176.300 -0.268 0.000 1.065 158 M CA 1.443 56.651 55.300 -0.154 0.000 1.122 158 M CB -0.187 32.400 32.600 -0.023 0.000 1.365 158 M HN 0.191 nan 8.290 nan 0.000 0.411 159 Q N 0.652 120.312 119.800 -0.234 0.000 2.084 159 Q HA -0.224 4.029 4.340 -0.146 0.000 0.202 159 Q C 1.304 177.203 176.000 -0.168 0.000 0.978 159 Q CA 1.737 57.423 55.803 -0.195 0.000 0.844 159 Q CB 0.028 28.688 28.738 -0.129 0.000 0.898 159 Q HN 0.415 nan 8.270 nan 0.000 0.426 160 D N 0.546 120.856 120.400 -0.150 0.000 2.106 160 D HA -0.192 4.360 4.640 -0.146 0.000 0.191 160 D C 1.901 178.077 176.300 -0.206 0.000 0.997 160 D CA 1.379 55.297 54.000 -0.135 0.000 0.834 160 D CB -0.278 40.456 40.800 -0.109 0.000 0.956 160 D HN 0.367 nan 8.370 nan 0.000 0.448 161 I N 0.345 120.717 120.570 -0.330 0.000 2.179 161 I HA -0.231 3.851 4.170 -0.146 0.000 0.242 161 I C 2.455 178.302 176.117 -0.451 0.000 1.088 161 I CA 0.612 61.638 61.300 -0.456 0.000 1.357 161 I CB -0.202 37.314 38.000 -0.806 0.000 1.051 161 I HN -0.097 nan 8.210 nan 0.000 0.409 162 V N 1.218 120.846 119.914 -0.478 0.000 2.287 162 V HA -0.282 3.750 4.120 -0.146 0.000 0.248 162 V C 2.385 178.358 176.094 -0.201 0.000 1.053 162 V CA 1.773 63.881 62.300 -0.320 0.000 1.027 162 V CB -0.525 31.163 31.823 -0.226 0.000 0.646 162 V HN 0.365 nan 8.190 nan 0.000 0.447 163 L N 0.138 121.268 121.223 -0.154 0.000 2.056 163 L HA -0.170 4.082 4.340 -0.146 0.000 0.207 163 L C 2.464 179.281 176.870 -0.088 0.000 1.078 163 L CA 2.024 56.809 54.840 -0.091 0.000 0.749 163 L CB -0.815 41.213 42.059 -0.052 0.000 0.901 163 L HN 0.433 nan 8.230 nan 0.000 0.433 164 N N 0.098 118.733 118.700 -0.109 0.000 2.058 164 N HA -0.207 4.446 4.740 -0.146 0.000 0.191 164 N C 1.806 177.262 175.510 -0.090 0.000 1.037 164 N CA 1.419 54.415 53.050 -0.089 0.000 0.848 164 N CB 0.060 38.487 38.487 -0.099 0.000 1.021 164 N HN 0.149 nan 8.380 nan 0.000 0.422 165 E N 0.068 120.189 120.200 -0.131 0.000 2.077 165 E HA -0.087 4.175 4.350 -0.146 0.000 0.193 165 E C 2.193 178.727 176.600 -0.109 0.000 0.989 165 E CA 0.613 56.941 56.400 -0.121 0.000 0.800 165 E CB -0.635 28.971 29.700 -0.157 0.000 0.746 165 E HN 0.243 nan 8.360 nan 0.000 0.452 166 V N 1.684 121.515 119.914 -0.138 0.000 2.255 166 V HA -0.273 3.759 4.120 -0.146 0.000 0.247 166 V C 2.551 178.638 176.094 -0.011 0.000 1.051 166 V CA 2.115 64.315 62.300 -0.166 0.000 1.018 166 V CB -0.463 31.239 31.823 -0.201 0.000 0.641 166 V HN 0.231 nan 8.190 nan 0.000 0.445 167 K N 0.149 120.552 120.400 0.006 0.000 2.147 167 K HA -0.239 3.993 4.320 -0.146 0.000 0.205 167 K C 2.247 178.877 176.600 0.051 0.000 1.049 167 K CA 1.673 57.991 56.287 0.051 0.000 0.936 167 K CB -0.149 32.361 32.500 0.017 0.000 0.722 167 K HN 0.401 nan 8.250 nan 0.000 0.446 168 K N 0.219 120.629 120.400 0.016 0.000 2.148 168 K HA -0.089 4.144 4.320 -0.146 0.000 0.204 168 K C 1.725 178.350 176.600 0.040 0.000 1.050 168 K CA 1.115 57.410 56.287 0.013 0.000 0.942 168 K CB 0.176 32.666 32.500 -0.016 0.000 0.724 168 K HN 0.000 nan 8.250 nan 0.000 0.446 169 V N 0.642 120.598 119.914 0.069 0.000 2.323 169 V HA -0.111 3.921 4.120 -0.146 0.000 0.244 169 V C 0.666 176.870 176.094 0.183 0.000 1.041 169 V CA 1.432 63.806 62.300 0.124 0.000 1.025 169 V CB -0.164 31.752 31.823 0.156 0.000 0.656 169 V HN 0.412 nan 8.190 nan 0.000 0.451 170 D N -1.578 118.981 120.400 0.264 0.000 2.548 170 D HA 0.109 4.661 4.640 -0.146 0.000 0.214 170 D C 0.758 177.143 176.300 0.141 0.000 1.345 170 D CA 0.515 54.603 54.000 0.146 0.000 0.945 170 D CB 1.789 42.577 40.800 -0.019 0.000 1.499 170 D HN 0.158 nan 8.370 nan 0.000 0.579 171 S N 2.244 117.977 115.700 0.055 0.000 2.537 171 S HA -0.093 4.289 4.470 -0.146 0.000 0.240 171 S C 1.091 175.680 174.600 -0.018 0.000 0.981 171 S CA 0.694 58.912 58.200 0.030 0.000 0.948 171 S CB 0.022 63.227 63.200 0.008 0.000 0.759 171 S HN 0.550 nan 8.310 nan 0.000 0.531 172 E N -0.380 119.760 120.200 -0.100 0.000 2.385 172 E HA 0.107 4.369 4.350 -0.146 0.000 0.194 172 E C -0.470 175.945 176.600 -0.308 0.000 1.013 172 E CA -0.170 56.075 56.400 -0.257 0.000 0.866 172 E CB 0.043 29.484 29.700 -0.432 0.000 0.832 172 E HN 0.585 nan 8.360 nan 0.000 0.500 173 Y N 0.681 120.888 120.300 -0.155 0.000 2.607 173 Y HA 0.029 4.490 4.550 -0.148 0.000 0.348 173 Y C 0.630 176.461 175.900 -0.114 0.000 1.261 173 Y CA 0.567 58.614 58.100 -0.089 0.000 1.480 173 Y CB 0.402 38.869 38.460 0.012 0.000 1.358 173 Y HN -0.115 nan 8.280 nan 0.000 0.630 174 I N 2.166 122.775 120.570 0.065 0.000 2.478 174 I HA 0.569 4.651 4.170 -0.146 0.000 0.287 174 I C -0.792 175.319 176.117 -0.011 0.000 1.042 174 I CA -0.745 60.529 61.300 -0.044 0.000 1.067 174 I CB 1.514 39.376 38.000 -0.230 0.000 1.233 174 I HN 0.602 nan 8.210 nan 0.000 0.431 175 A N 4.027 126.893 122.820 0.078 0.000 2.371 175 A HA 0.907 5.139 4.320 -0.146 0.000 0.311 175 A C -0.674 177.017 177.584 0.178 0.000 1.068 175 A CA -0.486 51.623 52.037 0.120 0.000 0.744 175 A CB 1.634 20.645 19.000 0.019 0.000 1.239 175 A HN 0.571 nan 8.150 nan 0.000 0.435 176 T N 1.652 116.337 114.554 0.218 0.000 2.937 176 T HA 0.428 4.690 4.350 -0.146 0.000 0.297 176 T C -0.667 174.108 174.700 0.125 0.000 0.991 176 T CA -0.356 61.853 62.100 0.181 0.000 0.990 176 T CB 1.283 70.266 68.868 0.191 0.000 0.991 176 T HN 0.486 nan 8.240 nan 0.000 0.440 177 V N 3.520 123.515 119.914 0.135 0.000 2.427 177 V HA 0.210 4.243 4.120 -0.146 0.000 0.268 177 V C 0.677 176.892 176.094 0.202 0.000 1.046 177 V CA -0.295 62.075 62.300 0.118 0.000 0.970 177 V CB -0.115 31.746 31.823 0.062 0.000 1.001 177 V HN 1.075 nan 8.190 nan 0.000 0.476 178 C N 3.422 122.807 119.300 0.141 0.000 2.050 178 C HA 0.951 5.323 4.460 -0.146 0.000 0.222 178 C C 1.281 176.373 174.990 0.169 0.000 2.975 178 C CA 0.336 59.448 59.018 0.156 0.000 1.922 178 C CB 0.197 28.020 27.740 0.138 0.000 2.650 178 C HN 1.281 nan 8.230 nan 0.000 0.318 179 G N 0.567 109.445 108.800 0.130 0.000 2.750 179 G HA2 -0.198 3.674 3.960 -0.146 0.000 0.228 179 G HA3 -0.198 3.674 3.960 -0.146 0.000 0.228 179 G C 0.785 175.743 174.900 0.097 0.000 1.367 179 G CA 0.628 45.792 45.100 0.106 0.000 0.871 179 G HN 1.574 nan 8.290 nan 0.000 0.560 180 S N -1.009 114.738 115.700 0.078 0.000 2.420 180 S HA -0.163 4.220 4.470 -0.146 0.000 0.237 180 S C 2.124 176.764 174.600 0.068 0.000 1.023 180 S CA 2.274 60.504 58.200 0.050 0.000 0.991 180 S CB -0.357 62.869 63.200 0.043 0.000 0.792 180 S HN 1.642 nan 8.310 nan 0.000 0.488 181 F N 2.954 122.898 119.950 -0.010 0.000 2.126 181 F HA -0.059 4.384 4.527 -0.140 0.000 0.299 181 F C 2.597 178.392 175.800 -0.009 0.000 1.096 181 F CA 1.779 59.773 58.000 -0.009 0.000 1.255 181 F CB -0.416 38.581 39.000 -0.006 0.000 0.997 181 F HN 0.136 nan 8.300 nan 0.000 0.479 182 R N 0.325 120.812 120.500 -0.021 0.000 2.148 182 R HA -0.049 4.203 4.340 -0.146 0.000 0.227 182 R C 2.109 178.303 176.300 -0.176 0.000 1.103 182 R CA 1.081 57.102 56.100 -0.132 0.000 0.983 182 R CB -0.151 30.178 30.300 0.049 0.000 0.874 182 R HN 0.274 nan 8.270 nan 0.000 0.451 183 R N -1.029 119.393 120.500 -0.129 0.000 2.299 183 R HA 0.092 4.344 4.340 -0.146 0.000 0.197 183 R C 0.761 176.968 176.300 -0.155 0.000 0.971 183 R CA 0.731 56.750 56.100 -0.135 0.000 1.030 183 R CB 0.593 30.831 30.300 -0.104 0.000 0.932 183 R HN 0.479 nan 8.270 nan 0.000 0.477 184 G N 0.515 109.189 108.800 -0.210 0.000 2.144 184 G HA2 -0.261 3.611 3.960 -0.146 0.000 0.218 184 G HA3 -0.261 3.611 3.960 -0.146 0.000 0.218 184 G C 0.272 175.101 174.900 -0.119 0.000 0.988 184 G CA -0.110 44.869 45.100 -0.201 0.000 0.659 184 G HN 0.504 nan 8.290 nan 0.000 0.522 185 A N 0.123 122.901 122.820 -0.070 0.000 2.555 185 A HA 0.488 4.720 4.320 -0.146 0.000 0.233 185 A C 1.369 178.962 177.584 0.014 0.000 1.060 185 A CA 1.037 53.067 52.037 -0.011 0.000 0.759 185 A CB 0.314 19.330 19.000 0.026 0.000 0.995 185 A HN 0.265 nan 8.150 nan 0.000 0.506 186 E N 0.086 120.296 120.200 0.018 0.000 2.427 186 E HA 0.016 4.278 4.350 -0.146 0.000 0.196 186 E C 0.428 177.062 176.600 0.056 0.000 1.028 186 E CA 1.136 57.554 56.400 0.031 0.000 0.864 186 E CB -0.160 29.551 29.700 0.019 0.000 0.813 186 E HN 0.768 nan 8.360 nan 0.000 0.514 187 S N -1.629 114.108 115.700 0.062 0.000 2.565 187 S HA 0.651 5.033 4.470 -0.146 0.000 0.269 187 S C -0.492 174.150 174.600 0.070 0.000 1.153 187 S CA -0.876 57.363 58.200 0.066 0.000 0.835 187 S CB 2.269 65.496 63.200 0.044 0.000 1.122 187 S HN -0.129 nan 8.310 nan 0.000 0.462 188 S N -0.340 115.395 115.700 0.058 0.000 2.627 188 S HA 0.752 5.134 4.470 -0.146 0.000 0.283 188 S C 0.860 175.466 174.600 0.010 0.000 1.127 188 S CA -0.446 57.781 58.200 0.045 0.000 0.863 188 S CB 1.611 64.845 63.200 0.057 0.000 1.121 188 S HN 1.177 nan 8.310 nan 0.000 0.479 189 G N 0.196 108.995 108.800 -0.002 0.000 2.744 189 G HA2 0.359 4.231 3.960 -0.146 0.000 0.211 189 G HA3 0.359 4.231 3.960 -0.146 0.000 0.211 189 G C -0.172 174.691 174.900 -0.062 0.000 1.146 189 G CA 0.408 45.493 45.100 -0.024 0.000 0.787 189 G HN 0.777 nan 8.290 nan 0.000 0.534 190 D N -2.152 118.209 120.400 -0.065 0.000 2.879 190 D HA 0.275 4.827 4.640 -0.146 0.000 0.346 190 D C -0.873 175.372 176.300 -0.092 0.000 1.390 190 D CA -0.760 53.177 54.000 -0.105 0.000 0.838 190 D CB 0.509 41.231 40.800 -0.130 0.000 1.416 190 D HN -0.032 nan 8.370 nan 0.000 0.493 191 M N 0.455 119.992 119.600 -0.105 0.000 2.190 191 M HA 0.444 4.837 4.480 -0.146 0.000 0.312 191 M C -1.884 174.375 176.300 -0.069 0.000 0.990 191 M CA -0.511 54.730 55.300 -0.099 0.000 0.927 191 M CB 1.560 34.097 32.600 -0.104 0.000 1.571 191 M HN 0.409 nan 8.290 nan 0.000 0.427 192 D N 4.137 124.505 120.400 -0.053 0.000 2.414 192 D HA 0.491 5.043 4.640 -0.146 0.000 0.232 192 D C -1.502 174.770 176.300 -0.046 0.000 1.070 192 D CA -0.157 53.809 54.000 -0.057 0.000 0.839 192 D CB 1.451 42.224 40.800 -0.046 0.000 1.079 192 D HN 0.362 nan 8.370 nan 0.000 0.521 193 V N 4.378 124.264 119.914 -0.047 0.000 2.417 193 V HA 0.440 4.472 4.120 -0.146 0.000 0.291 193 V C -0.272 175.812 176.094 -0.017 0.000 1.024 193 V CA -0.847 61.441 62.300 -0.019 0.000 0.861 193 V CB 1.380 33.193 31.823 -0.016 0.000 0.985 193 V HN 0.441 nan 8.190 nan 0.000 0.436 194 L N 5.568 126.811 121.223 0.033 0.000 2.296 194 L HA 0.637 4.889 4.340 -0.146 0.000 0.286 194 L C -0.478 176.568 176.870 0.293 0.000 1.023 194 L CA 0.047 54.947 54.840 0.100 0.000 0.812 194 L CB 1.454 43.510 42.059 -0.005 0.000 1.223 194 L HN 0.585 nan 8.230 nan 0.000 0.421 195 L N 2.729 124.129 121.223 0.295 0.000 2.354 195 L HA 0.904 5.156 4.340 -0.146 0.000 0.264 195 L C -0.334 176.666 176.870 0.217 0.000 1.008 195 L CA 0.237 55.203 54.840 0.211 0.000 0.819 195 L CB 2.386 44.478 42.059 0.056 0.000 1.339 195 L HN 0.621 nan 8.230 nan 0.000 0.420 196 T N 1.546 116.116 114.554 0.027 0.000 2.769 196 T HA 0.453 4.715 4.350 -0.146 0.000 0.306 196 T C -2.203 172.591 174.700 0.156 0.000 1.400 196 T CA -0.435 61.683 62.100 0.031 0.000 1.007 196 T CB 0.811 69.426 68.868 -0.422 0.000 1.392 196 T HN 0.799 nan 8.240 nan 0.000 0.500 197 H N 2.102 121.219 119.070 0.077 0.000 3.026 197 H HA 0.349 4.817 4.556 -0.146 0.000 0.352 197 H C -2.247 173.088 175.328 0.012 0.000 1.090 197 H CA -1.643 54.401 56.048 -0.008 0.000 1.268 197 H CB 2.748 32.453 29.762 -0.096 0.000 1.816 197 H HN 0.380 nan 8.280 nan 0.000 0.518 198 P HA -0.203 nan 4.420 nan 0.000 0.218 198 P C 1.138 178.535 177.300 0.160 0.000 1.146 198 P CA 1.690 64.802 63.100 0.019 0.000 0.820 198 P CB 0.154 31.803 31.700 -0.084 0.000 0.778 199 S N -2.118 113.808 115.700 0.377 0.000 2.561 199 S HA -0.043 4.339 4.470 -0.146 0.000 0.225 199 S C 0.515 175.264 174.600 0.248 0.000 0.977 199 S CA -0.256 58.091 58.200 0.245 0.000 0.926 199 S CB -0.923 62.368 63.200 0.151 0.000 0.769 199 S HN 0.032 nan 8.310 nan 0.000 0.533 200 F N 3.637 123.640 119.950 0.087 0.000 2.325 200 F HA 0.587 5.026 4.527 -0.147 0.000 0.369 200 F C 0.018 175.857 175.800 0.066 0.000 1.095 200 F CA -0.959 57.076 58.000 0.058 0.000 1.082 200 F CB 1.057 40.094 39.000 0.063 0.000 1.289 200 F HN 0.196 nan 8.300 nan 0.000 0.462 201 T N 0.592 115.037 114.554 -0.182 0.000 2.910 201 T HA 0.355 4.617 4.350 -0.146 0.000 0.287 201 T C 0.963 175.465 174.700 -0.330 0.000 1.050 201 T CA -0.366 61.572 62.100 -0.270 0.000 1.011 201 T CB 1.452 70.273 68.868 -0.078 0.000 1.195 201 T HN 0.288 nan 8.240 nan 0.000 0.540 202 S N 0.285 115.850 115.700 -0.225 0.000 2.400 202 S HA 0.076 4.459 4.470 -0.146 0.000 0.232 202 S C 1.579 176.138 174.600 -0.069 0.000 1.025 202 S CA 1.636 59.743 58.200 -0.154 0.000 0.993 202 S CB -0.559 62.585 63.200 -0.093 0.000 0.808 202 S HN 1.002 nan 8.310 nan 0.000 0.478 203 E N 0.531 120.707 120.200 -0.041 0.000 3.105 203 E HA 0.622 4.884 4.350 -0.146 0.000 0.219 203 E C -0.116 176.495 176.600 0.017 0.000 1.064 203 E CA -0.232 56.165 56.400 -0.005 0.000 1.342 203 E CB 0.351 30.049 29.700 -0.004 0.000 1.295 203 E HN 0.237 nan 8.360 nan 0.000 0.438 208 P HA 0.101 nan 4.420 nan 0.000 0.258 208 P C 0.249 177.501 177.300 -0.080 0.000 1.319 208 P CA 0.566 63.603 63.100 -0.106 0.000 0.785 208 P CB 0.458 32.117 31.700 -0.068 0.000 1.252 209 K N -1.560 118.795 120.400 -0.075 0.000 2.440 209 K HA 0.272 4.504 4.320 -0.146 0.000 0.207 209 K C 1.535 178.150 176.600 0.025 0.000 1.112 209 K CA -0.053 56.233 56.287 -0.001 0.000 1.036 209 K CB -0.054 32.447 32.500 0.002 0.000 0.935 209 K HN 0.198 nan 8.250 nan 0.000 0.564 210 L N 0.628 121.823 121.223 -0.047 0.000 2.013 210 L HA -0.223 4.029 4.340 -0.146 0.000 0.212 210 L C 2.213 179.140 176.870 0.095 0.000 1.073 210 L CA 1.229 56.092 54.840 0.037 0.000 0.753 210 L CB -0.438 41.588 42.059 -0.056 0.000 0.890 210 L HN 0.104 nan 8.230 nan 0.000 0.432 211 L N -0.716 120.514 121.223 0.010 0.000 2.044 211 L HA -0.212 4.041 4.340 -0.146 0.000 0.205 211 L C 2.564 179.415 176.870 -0.032 0.000 1.075 211 L CA 1.841 56.671 54.840 -0.016 0.000 0.747 211 L CB -0.727 41.337 42.059 0.009 0.000 0.903 211 L HN 0.226 nan 8.230 nan 0.000 0.435 212 H N -0.605 118.434 119.070 -0.051 0.000 2.353 212 H HA -0.204 4.264 4.556 -0.146 0.000 0.298 212 H C 2.196 177.485 175.328 -0.066 0.000 1.103 212 H CA 2.390 58.407 56.048 -0.051 0.000 1.293 212 H CB 0.004 29.748 29.762 -0.030 0.000 1.372 212 H HN 0.505 nan 8.280 nan 0.000 0.501 213 Q N -0.518 119.248 119.800 -0.056 0.000 2.096 213 Q HA -0.144 4.108 4.340 -0.146 0.000 0.204 213 Q C 2.549 178.445 176.000 -0.172 0.000 0.982 213 Q CA 1.844 57.600 55.803 -0.079 0.000 0.850 213 Q CB -0.061 28.723 28.738 0.076 0.000 0.901 213 Q HN 0.387 nan 8.270 nan 0.000 0.422 214 V N 0.057 119.845 119.914 -0.209 0.000 2.307 214 V HA -0.201 3.832 4.120 -0.146 0.000 0.245 214 V C 2.254 178.154 176.094 -0.323 0.000 1.045 214 V CA 1.291 63.410 62.300 -0.301 0.000 1.024 214 V CB -0.362 31.209 31.823 -0.420 0.000 0.651 214 V HN 0.171 nan 8.190 nan 0.000 0.449 215 V N -0.031 119.650 119.914 -0.389 0.000 2.343 215 V HA -0.303 3.729 4.120 -0.146 0.000 0.247 215 V C 2.432 178.288 176.094 -0.395 0.000 1.051 215 V CA 2.366 64.362 62.300 -0.507 0.000 1.036 215 V CB -0.570 30.897 31.823 -0.594 0.000 0.654 215 V HN 0.634 nan 8.190 nan 0.000 0.451 216 E N -0.137 119.810 120.200 -0.422 0.000 2.077 216 E HA -0.296 3.966 4.350 -0.146 0.000 0.193 216 E C 2.240 178.707 176.600 -0.221 0.000 0.989 216 E CA 1.463 57.657 56.400 -0.343 0.000 0.800 216 E CB -0.133 29.311 29.700 -0.427 0.000 0.746 216 E HN 0.553 nan 8.360 nan 0.000 0.452 217 Q N 0.436 120.117 119.800 -0.199 0.000 2.124 217 Q HA -0.092 4.160 4.340 -0.146 0.000 0.202 217 Q C 1.995 177.913 176.000 -0.138 0.000 0.977 217 Q CA 1.429 57.146 55.803 -0.144 0.000 0.850 217 Q CB -0.238 28.427 28.738 -0.123 0.000 0.901 217 Q HN 0.408 nan 8.270 nan 0.000 0.429 218 L N -0.127 121.004 121.223 -0.152 0.000 2.141 218 L HA -0.181 4.071 4.340 -0.146 0.000 0.209 218 L C 2.431 179.267 176.870 -0.057 0.000 1.094 218 L CA 1.260 56.054 54.840 -0.076 0.000 0.763 218 L CB -0.289 41.733 42.059 -0.062 0.000 0.908 218 L HN 0.324 nan 8.230 nan 0.000 0.437 219 Q N -0.300 119.421 119.800 -0.131 0.000 2.137 219 Q HA -0.197 4.055 4.340 -0.146 0.000 0.198 219 Q C 2.162 178.008 176.000 -0.256 0.000 0.960 219 Q CA 0.992 56.714 55.803 -0.136 0.000 0.847 219 Q CB -0.016 28.653 28.738 -0.116 0.000 0.915 219 Q HN 0.342 nan 8.270 nan 0.000 0.448 220 K N 1.074 121.334 120.400 -0.234 0.000 2.097 220 K HA -0.120 4.112 4.320 -0.146 0.000 0.206 220 K C 1.681 178.058 176.600 -0.372 0.000 1.049 220 K CA 1.477 57.591 56.287 -0.288 0.000 0.933 220 K CB 0.107 32.517 32.500 -0.151 0.000 0.717 220 K HN 0.224 nan 8.250 nan 0.000 0.442 221 V N -2.053 117.745 119.914 -0.192 0.000 3.646 221 V HA 0.092 4.125 4.120 -0.146 0.000 0.277 221 V C -0.511 175.635 176.094 0.087 0.000 1.274 221 V CA 0.399 62.680 62.300 -0.031 0.000 1.164 221 V CB -1.392 30.428 31.823 -0.005 0.000 0.926 221 V HN 0.450 nan 8.190 nan 0.000 0.442 222 H N -2.695 116.408 119.070 0.056 0.000 2.820 222 H HA -0.243 4.226 4.556 -0.146 0.000 0.295 222 H C 0.664 176.047 175.328 0.091 0.000 1.187 222 H CA 1.159 57.245 56.048 0.062 0.000 1.144 222 H CB -2.336 27.456 29.762 0.050 0.000 1.354 222 H HN 0.619 nan 8.280 nan 0.000 0.395 223 F N 0.529 120.477 119.950 -0.003 0.000 2.147 223 F HA 0.230 4.669 4.527 -0.148 0.000 0.291 223 F C 1.139 176.919 175.800 -0.033 0.000 1.093 223 F CA 0.493 58.471 58.000 -0.037 0.000 1.263 223 F CB 0.321 39.274 39.000 -0.078 0.000 1.036 223 F HN 0.103 nan 8.300 nan 0.000 0.481 224 I N 1.642 122.167 120.570 -0.074 0.000 2.416 224 I HA 0.064 4.146 4.170 -0.146 0.000 0.288 224 I C 1.224 177.333 176.117 -0.012 0.000 1.051 224 I CA 0.458 61.687 61.300 -0.118 0.000 1.375 224 I CB 1.274 39.246 38.000 -0.047 0.000 1.407 224 I HN 0.262 nan 8.210 nan 0.000 0.516 225 T N 0.478 115.043 114.554 0.018 0.000 2.990 225 T HA 0.226 4.489 4.350 -0.146 0.000 0.249 225 T C 0.372 175.180 174.700 0.180 0.000 1.039 225 T CA -0.016 62.158 62.100 0.124 0.000 1.036 225 T CB 0.393 69.376 68.868 0.192 0.000 0.994 225 T HN 0.498 nan 8.240 nan 0.000 0.489 226 D N 0.412 120.922 120.400 0.184 0.000 2.602 226 D HA 0.395 4.948 4.640 -0.146 0.000 0.236 226 D C -1.372 175.042 176.300 0.190 0.000 1.209 226 D CA -0.424 53.701 54.000 0.208 0.000 0.831 226 D CB 2.387 43.334 40.800 0.245 0.000 1.478 226 D HN 0.013 nan 8.370 nan 0.000 0.438 227 T N 1.102 115.766 114.554 0.183 0.000 2.809 227 T HA 0.306 4.568 4.350 -0.146 0.000 0.284 227 T C 1.337 176.038 174.700 0.002 0.000 0.992 227 T CA -0.454 61.674 62.100 0.047 0.000 0.957 227 T CB 1.466 70.430 68.868 0.160 0.000 0.942 227 T HN 0.195 nan 8.240 nan 0.000 0.439 228 L N 1.867 122.940 121.223 -0.251 0.000 2.202 228 L HA 0.223 4.475 4.340 -0.146 0.000 0.205 228 L C 1.001 177.790 176.870 -0.136 0.000 1.083 228 L CA 0.344 55.015 54.840 -0.282 0.000 0.790 228 L CB 0.151 41.876 42.059 -0.556 0.000 0.942 228 L HN 0.736 nan 8.230 nan 0.000 0.452 229 S N -0.967 114.593 115.700 -0.232 0.000 2.552 229 S HA 0.523 4.905 4.470 -0.146 0.000 0.272 229 S C -0.947 173.549 174.600 -0.174 0.000 1.150 229 S CA -0.941 57.188 58.200 -0.118 0.000 0.849 229 S CB 2.642 65.807 63.200 -0.058 0.000 1.113 229 S HN 0.120 nan 8.310 nan 0.000 0.458 230 K N 0.613 121.004 120.400 -0.015 0.000 2.575 230 K HA 0.608 4.840 4.320 -0.146 0.000 0.255 230 K C -0.326 176.335 176.600 0.102 0.000 0.953 230 K CA -0.325 56.021 56.287 0.099 0.000 0.840 230 K CB 1.234 33.886 32.500 0.253 0.000 1.303 230 K HN 1.076 nan 8.250 nan 0.000 0.438 231 G N 1.843 110.708 108.800 0.107 0.000 3.222 231 G HA2 0.223 4.096 3.960 -0.146 0.000 0.263 231 G HA3 0.223 4.096 3.960 -0.146 0.000 0.263 231 G C -0.349 174.597 174.900 0.077 0.000 1.312 231 G CA -0.532 44.614 45.100 0.078 0.000 0.934 231 G HN 0.642 nan 8.290 nan 0.000 0.577 232 E N -0.958 119.269 120.200 0.046 0.000 2.358 232 E HA 0.003 4.265 4.350 -0.146 0.000 0.195 232 E C 1.990 178.595 176.600 0.009 0.000 1.010 232 E CA 1.481 57.888 56.400 0.013 0.000 0.856 232 E CB 0.236 29.928 29.700 -0.012 0.000 0.795 232 E HN 0.501 nan 8.360 nan 0.000 0.504 233 T N -2.745 111.845 114.554 0.060 0.000 2.969 233 T HA 0.187 4.450 4.350 -0.146 0.000 0.258 233 T C 0.393 175.161 174.700 0.113 0.000 0.962 233 T CA -0.443 61.713 62.100 0.093 0.000 0.903 233 T CB 0.490 69.447 68.868 0.148 0.000 1.177 233 T HN -0.158 nan 8.240 nan 0.000 0.511 234 K N 0.302 120.767 120.400 0.110 0.000 2.507 234 K HA 0.598 4.830 4.320 -0.146 0.000 0.251 234 K C -2.205 174.481 176.600 0.142 0.000 0.943 234 K CA -1.067 55.286 56.287 0.111 0.000 0.794 234 K CB 1.983 34.532 32.500 0.082 0.000 1.188 234 K HN 0.165 nan 8.250 nan 0.000 0.428 235 F N 5.000 124.948 119.950 -0.003 0.000 2.520 235 F HA 0.566 5.004 4.527 -0.148 0.000 0.322 235 F C -1.305 174.478 175.800 -0.028 0.000 1.103 235 F CA -0.660 57.334 58.000 -0.010 0.000 0.926 235 F CB 1.430 40.419 39.000 -0.019 0.000 1.154 235 F HN 0.394 nan 8.300 nan 0.000 0.453 236 M N 6.084 125.167 119.600 -0.861 0.000 2.151 236 M HA 0.603 4.995 4.480 -0.146 0.000 0.290 236 M C -0.279 175.422 176.300 -1.000 0.000 0.965 236 M CA -0.431 54.483 55.300 -0.644 0.000 0.930 236 M CB 1.787 34.192 32.600 -0.325 0.000 1.560 236 M HN 0.847 nan 8.290 nan 0.000 0.438 237 G N 1.787 110.200 108.800 -0.645 0.000 2.871 237 G HA2 0.794 4.666 3.960 -0.146 0.000 0.282 237 G HA3 0.794 4.666 3.960 -0.146 0.000 0.282 237 G C -1.773 173.055 174.900 -0.119 0.000 1.212 237 G CA -0.477 44.406 45.100 -0.361 0.000 0.812 237 G HN 0.460 nan 8.290 nan 0.000 0.547 238 V N -0.232 119.683 119.914 0.001 0.000 2.823 238 V HA 0.672 4.704 4.120 -0.146 0.000 0.312 238 V C 0.033 176.054 176.094 -0.122 0.000 1.072 238 V CA -0.547 61.720 62.300 -0.055 0.000 0.937 238 V CB 0.990 32.842 31.823 0.049 0.000 1.013 238 V HN 1.425 nan 8.190 nan 0.000 0.430 239 C N 2.472 121.598 119.300 -0.291 0.000 3.236 239 C HA 0.952 5.324 4.460 -0.146 0.000 0.312 239 C C -1.000 173.637 174.990 -0.588 0.000 1.374 239 C CA -0.614 58.048 59.018 -0.593 0.000 1.455 239 C CB 1.605 28.670 27.740 -1.125 0.000 1.834 239 C HN 1.064 nan 8.230 nan 0.000 0.460 240 Q N 1.006 120.401 119.800 -0.674 0.000 2.327 240 Q HA 0.551 4.803 4.340 -0.146 0.000 0.265 240 Q C -1.768 174.104 176.000 -0.213 0.000 0.993 240 Q CA -0.551 54.979 55.803 -0.454 0.000 0.885 240 Q CB 1.706 30.063 28.738 -0.635 0.000 1.379 240 Q HN 0.903 nan 8.270 nan 0.000 0.408 241 L N 4.770 125.921 121.223 -0.119 0.000 2.461 241 L HA 0.341 4.593 4.340 -0.146 0.000 0.272 241 L C -1.779 175.135 176.870 0.074 0.000 1.197 241 L CA -1.480 53.334 54.840 -0.043 0.000 0.836 241 L CB 0.265 42.045 42.059 -0.465 0.000 1.105 241 L HN 0.566 nan 8.230 nan 0.000 0.477 242 P HA 0.001 nan 4.420 nan 0.000 0.271 242 P C -0.616 176.800 177.300 0.194 0.000 1.216 242 P CA -0.266 62.907 63.100 0.122 0.000 0.776 242 P CB 1.176 32.931 31.700 0.091 0.000 0.881 243 S N 1.333 117.115 115.700 0.137 0.000 2.565 243 S HA 0.305 4.688 4.470 -0.146 0.000 0.276 243 S C 1.564 176.210 174.600 0.076 0.000 1.326 243 S CA -0.163 58.100 58.200 0.106 0.000 1.045 243 S CB -0.082 63.142 63.200 0.041 0.000 0.918 243 S HN 0.517 nan 8.310 nan 0.000 0.505 244 K N 2.730 123.164 120.400 0.056 0.000 2.675 244 K HA 0.041 4.274 4.320 -0.146 0.000 0.194 244 K C 1.370 177.983 176.600 0.020 0.000 1.029 244 K CA 2.058 58.370 56.287 0.042 0.000 0.980 244 K CB -2.383 30.131 32.500 0.022 0.000 0.803 244 K HN 1.591 nan 8.250 nan 0.000 0.493 245 N N -2.847 115.863 118.700 0.016 0.000 2.884 245 N HA -0.277 4.376 4.740 -0.146 0.000 0.210 245 N C 1.293 176.803 175.510 -0.000 0.000 0.941 245 N CA 2.619 55.674 53.050 0.008 0.000 1.131 245 N CB -2.201 36.292 38.487 0.010 0.000 0.965 245 N HN 1.445 nan 8.380 nan 0.000 0.591 246 D N -1.573 118.824 120.400 -0.006 0.000 2.530 246 D HA 0.604 5.157 4.640 -0.146 0.000 0.253 246 D C 0.331 176.617 176.300 -0.023 0.000 1.338 246 D CA 1.966 55.960 54.000 -0.011 0.000 0.806 246 D CB -0.328 40.468 40.800 -0.007 0.000 1.160 246 D HN 1.721 nan 8.370 nan 0.000 0.514 247 E N 0.431 120.609 120.200 -0.036 0.000 2.207 247 E HA 0.582 4.844 4.350 -0.146 0.000 0.270 247 E C 0.058 176.600 176.600 -0.097 0.000 0.927 247 E CA -0.757 55.602 56.400 -0.067 0.000 0.799 247 E CB 1.100 30.750 29.700 -0.083 0.000 1.172 247 E HN 0.473 nan 8.360 nan 0.000 0.404 248 K N 1.886 122.221 120.400 -0.107 0.000 2.511 248 K HA -0.064 4.168 4.320 -0.146 0.000 0.277 248 K C 0.512 177.004 176.600 -0.180 0.000 1.025 248 K CA 0.610 56.831 56.287 -0.110 0.000 1.112 248 K CB 0.115 32.556 32.500 -0.099 0.000 0.859 248 K HN 0.779 nan 8.250 nan 0.000 0.485 249 E N 3.578 123.717 120.200 -0.102 0.000 2.436 249 E HA -0.107 4.156 4.350 -0.146 0.000 0.262 249 E C -0.834 175.697 176.600 -0.115 0.000 1.063 249 E CA -0.136 56.215 56.400 -0.081 0.000 0.944 249 E CB 0.242 29.951 29.700 0.015 0.000 0.950 249 E HN 0.355 nan 8.360 nan 0.000 0.444 250 Y N 1.567 121.857 120.300 -0.016 0.000 2.326 250 Y HA 0.176 4.639 4.550 -0.144 0.000 0.333 250 Y C -1.592 174.292 175.900 -0.026 0.000 1.240 250 Y CA -2.012 56.075 58.100 -0.022 0.000 1.365 250 Y CB 0.409 38.844 38.460 -0.042 0.000 1.289 250 Y HN 0.500 nan 8.280 nan 0.000 0.548 251 P HA 0.084 nan 4.420 nan 0.000 0.276 251 P C -1.100 176.247 177.300 0.078 0.000 1.244 251 P CA -0.242 62.949 63.100 0.151 0.000 0.801 251 P CB 0.772 32.557 31.700 0.142 0.000 1.006 252 H N 1.169 120.216 119.070 -0.038 0.000 2.732 252 H HA 0.275 4.743 4.556 -0.146 0.000 0.351 252 H C 0.813 176.098 175.328 -0.071 0.000 1.090 252 H CA 0.658 56.593 56.048 -0.188 0.000 1.431 252 H CB 0.387 29.757 29.762 -0.654 0.000 1.447 252 H HN 0.157 nan 8.280 nan 0.000 0.582 253 R N 2.130 122.583 120.500 -0.079 0.000 2.807 253 R HA 0.447 4.699 4.340 -0.146 0.000 0.276 253 R C -0.216 175.906 176.300 -0.298 0.000 0.979 253 R CA -1.105 54.905 56.100 -0.150 0.000 0.928 253 R CB 1.636 31.840 30.300 -0.160 0.000 1.191 253 R HN 0.535 nan 8.270 nan 0.000 0.471 254 R N 1.414 121.653 120.500 -0.435 0.000 2.357 254 R HA 0.445 4.698 4.340 -0.146 0.000 0.296 254 R C -0.069 176.078 176.300 -0.255 0.000 1.052 254 R CA -0.366 55.449 56.100 -0.474 0.000 0.988 254 R CB 0.722 30.664 30.300 -0.596 0.000 1.025 254 R HN 0.629 nan 8.270 nan 0.000 0.469 255 I N 2.085 122.549 120.570 -0.176 0.000 2.569 255 I HA 0.286 4.368 4.170 -0.146 0.000 0.290 255 I C -1.410 174.712 176.117 0.009 0.000 1.088 255 I CA -0.673 60.588 61.300 -0.064 0.000 1.047 255 I CB 2.323 40.316 38.000 -0.013 0.000 1.237 255 I HN 0.410 nan 8.210 nan 0.000 0.421 256 D N 7.864 128.268 120.400 0.007 0.000 2.342 256 D HA 0.636 5.189 4.640 -0.146 0.000 0.243 256 D C -0.794 175.552 176.300 0.077 0.000 1.019 256 D CA 0.038 54.061 54.000 0.037 0.000 0.864 256 D CB 2.789 43.560 40.800 -0.048 0.000 1.315 256 D HN 0.373 nan 8.370 nan 0.000 0.468 257 I N 1.348 122.010 120.570 0.154 0.000 2.534 257 I HA 0.366 4.449 4.170 -0.146 0.000 0.288 257 I C -0.468 175.693 176.117 0.073 0.000 1.077 257 I CA -0.753 60.596 61.300 0.083 0.000 1.051 257 I CB 1.837 39.867 38.000 0.051 0.000 1.234 257 I HN -0.011 nan 8.210 nan 0.000 0.425 258 R N 5.317 125.830 120.500 0.021 0.000 2.480 258 R HA 0.613 4.865 4.340 -0.146 0.000 0.306 258 R C -1.235 175.135 176.300 0.116 0.000 0.958 258 R CA -0.916 55.211 56.100 0.044 0.000 0.861 258 R CB 2.410 32.679 30.300 -0.051 0.000 1.171 258 R HN 0.349 nan 8.270 nan 0.000 0.445 259 L N 4.648 125.966 121.223 0.158 0.000 2.264 259 L HA 0.510 4.762 4.340 -0.146 0.000 0.289 259 L C -1.012 176.093 176.870 0.392 0.000 1.044 259 L CA -0.091 54.891 54.840 0.236 0.000 0.807 259 L CB 0.752 42.889 42.059 0.130 0.000 1.192 259 L HN 0.585 nan 8.230 nan 0.000 0.425 260 I N 6.213 127.058 120.570 0.459 0.000 2.608 260 I HA 0.441 4.523 4.170 -0.146 0.000 0.295 260 I C -2.243 174.045 176.117 0.285 0.000 1.049 260 I CA -2.227 59.323 61.300 0.417 0.000 1.063 260 I CB 2.072 40.292 38.000 0.367 0.000 1.248 260 I HN 0.459 nan 8.210 nan 0.000 0.424 261 P HA -0.009 nan 4.420 nan 0.000 0.266 261 P C 0.280 177.508 177.300 -0.119 0.000 1.195 261 P CA -0.099 62.648 63.100 -0.588 0.000 0.768 261 P CB 0.718 32.062 31.700 -0.592 0.000 0.838 262 K N 4.087 124.429 120.400 -0.097 0.000 2.074 262 K HA -0.216 4.016 4.320 -0.146 0.000 0.209 262 K C 1.182 177.831 176.600 0.080 0.000 1.048 262 K CA 2.156 58.446 56.287 0.004 0.000 0.926 262 K CB -0.793 31.710 32.500 0.005 0.000 0.713 262 K HN 0.512 nan 8.250 nan 0.000 0.444 263 D N -0.619 119.804 120.400 0.039 0.000 2.378 263 D HA -0.139 4.413 4.640 -0.146 0.000 0.227 263 D C 0.725 177.096 176.300 0.119 0.000 1.012 263 D CA 0.734 54.786 54.000 0.087 0.000 0.905 263 D CB 0.096 40.921 40.800 0.041 0.000 0.895 263 D HN 0.479 nan 8.370 nan 0.000 0.532 264 Q N -1.499 118.374 119.800 0.122 0.000 2.140 264 Q HA 0.042 4.294 4.340 -0.146 0.000 0.227 264 Q C 0.866 176.972 176.000 0.176 0.000 0.798 264 Q CA -0.436 55.461 55.803 0.156 0.000 0.987 264 Q CB 0.242 29.076 28.738 0.160 0.000 1.161 264 Q HN 0.140 nan 8.270 nan 0.000 0.480 265 Y N 0.452 120.753 120.300 0.001 0.000 2.081 265 Y HA -0.326 4.145 4.550 -0.131 0.000 0.280 265 Y C 1.426 177.225 175.900 -0.168 0.000 1.163 265 Y CA 1.939 59.966 58.100 -0.121 0.000 1.135 265 Y CB -0.161 38.115 38.460 -0.306 0.000 0.970 265 Y HN 0.113 nan 8.280 nan 0.000 0.498 266 Y N -2.101 118.294 120.300 0.158 0.000 2.293 266 Y HA -0.207 4.241 4.550 -0.169 0.000 0.291 266 Y C 2.811 178.759 175.900 0.080 0.000 1.137 266 Y CA 1.141 59.292 58.100 0.084 0.000 1.202 266 Y CB -0.838 37.726 38.460 0.174 0.000 0.990 266 Y HN 0.163 nan 8.280 nan 0.000 0.537 267 C N -0.277 119.140 119.300 0.195 0.000 2.425 267 C HA -0.124 4.248 4.460 -0.146 0.000 0.277 267 C C 2.987 178.027 174.990 0.082 0.000 1.280 267 C CA 1.410 60.503 59.018 0.126 0.000 1.744 267 C CB -1.469 26.323 27.740 0.087 0.000 1.989 267 C HN 0.776 nan 8.230 nan 0.000 0.491 268 G N 0.098 108.937 108.800 0.065 0.000 2.404 268 G HA2 -0.135 3.738 3.960 -0.146 0.000 0.215 268 G HA3 -0.135 3.738 3.960 -0.146 0.000 0.215 268 G C 1.678 176.697 174.900 0.199 0.000 1.174 268 G CA 1.224 46.413 45.100 0.147 0.000 0.780 268 G HN 0.382 nan 8.290 nan 0.000 0.537 269 V N 0.854 120.751 119.914 -0.029 0.000 2.343 269 V HA -0.145 3.887 4.120 -0.146 0.000 0.247 269 V C 2.687 178.866 176.094 0.142 0.000 1.051 269 V CA 1.639 63.939 62.300 -0.001 0.000 1.036 269 V CB -0.499 31.245 31.823 -0.132 0.000 0.654 269 V HN 0.355 nan 8.190 nan 0.000 0.451 270 L N -0.435 120.895 121.223 0.179 0.000 1.989 270 L HA -0.219 4.033 4.340 -0.146 0.000 0.211 270 L C 2.322 179.304 176.870 0.186 0.000 1.071 270 L CA 2.292 57.264 54.840 0.221 0.000 0.749 270 L CB -0.945 41.252 42.059 0.230 0.000 0.890 270 L HN 0.435 nan 8.230 nan 0.000 0.431 271 Y N -0.293 119.987 120.300 -0.033 0.000 2.114 271 Y HA -0.254 4.204 4.550 -0.153 0.000 0.284 271 Y C 1.995 177.747 175.900 -0.247 0.000 1.143 271 Y CA 1.871 59.844 58.100 -0.211 0.000 1.135 271 Y CB -0.660 37.519 38.460 -0.469 0.000 0.980 271 Y HN 0.216 nan 8.280 nan 0.000 0.499 272 F N -0.532 119.390 119.950 -0.048 0.000 2.816 272 F HA -0.001 4.433 4.527 -0.155 0.000 0.302 272 F C 1.994 177.746 175.800 -0.081 0.000 1.178 272 F CA 1.090 59.009 58.000 -0.136 0.000 1.421 272 F CB -0.443 38.545 39.000 -0.020 0.000 1.114 272 F HN -0.013 nan 8.300 nan 0.000 0.573 273 T N -1.439 113.155 114.554 0.066 0.000 3.023 273 T HA 0.315 4.577 4.350 -0.146 0.000 0.249 273 T C 1.581 176.279 174.700 -0.003 0.000 1.050 273 T CA 0.672 62.802 62.100 0.051 0.000 1.088 273 T CB -0.311 68.591 68.868 0.057 0.000 0.946 273 T HN 0.430 nan 8.240 nan 0.000 0.480 274 G N 2.092 110.886 108.800 -0.010 0.000 2.581 274 G HA2 -0.305 3.567 3.960 -0.146 0.000 0.291 274 G HA3 -0.305 3.567 3.960 -0.146 0.000 0.291 274 G C 0.485 175.410 174.900 0.042 0.000 1.277 274 G CA 0.204 45.324 45.100 0.033 0.000 0.959 274 G HN 0.971 nan 8.290 nan 0.000 0.554 275 S N -0.184 115.547 115.700 0.051 0.000 2.634 275 S HA 0.315 4.697 4.470 -0.146 0.000 0.254 275 S C 1.175 175.831 174.600 0.093 0.000 1.299 275 S CA 0.828 59.063 58.200 0.057 0.000 0.974 275 S CB 0.702 63.930 63.200 0.047 0.000 1.001 275 S HN 0.617 nan 8.310 nan 0.000 0.584 276 D N 0.499 120.917 120.400 0.030 0.000 2.117 276 D HA -0.071 4.482 4.640 -0.146 0.000 0.197 276 D C 1.900 178.231 176.300 0.050 0.000 0.987 276 D CA 1.335 55.342 54.000 0.011 0.000 0.829 276 D CB -0.298 40.500 40.800 -0.002 0.000 0.961 276 D HN 0.531 nan 8.370 nan 0.000 0.460 277 I N 0.332 120.946 120.570 0.074 0.000 2.315 277 I HA -0.221 3.861 4.170 -0.146 0.000 0.248 277 I C 2.347 178.535 176.117 0.119 0.000 1.117 277 I CA 0.567 61.915 61.300 0.080 0.000 1.404 277 I CB -0.242 37.805 38.000 0.078 0.000 1.071 277 I HN -0.091 nan 8.210 nan 0.000 0.419 278 F N 2.394 122.363 119.950 0.031 0.000 2.084 278 F HA -0.226 4.261 4.527 -0.066 0.000 0.296 278 F C 2.401 178.245 175.800 0.074 0.000 1.111 278 F CA 1.695 59.736 58.000 0.068 0.000 1.224 278 F CB -0.365 38.669 39.000 0.055 0.000 0.991 278 F HN 0.047 nan 8.300 nan 0.000 0.471 279 N N 1.091 119.785 118.700 -0.009 0.000 2.061 279 N HA -0.241 4.411 4.740 -0.146 0.000 0.193 279 N C 1.981 177.394 175.510 -0.161 0.000 1.030 279 N CA 1.398 54.373 53.050 -0.124 0.000 0.856 279 N CB -0.642 37.865 38.487 0.033 0.000 1.023 279 N HN 0.315 nan 8.380 nan 0.000 0.424 280 K N 1.356 121.709 120.400 -0.077 0.000 2.032 280 K HA -0.094 4.138 4.320 -0.146 0.000 0.209 280 K C 1.374 177.913 176.600 -0.102 0.000 1.048 280 K CA 1.092 57.341 56.287 -0.063 0.000 0.927 280 K CB -0.153 32.336 32.500 -0.019 0.000 0.712 280 K HN 0.172 nan 8.250 nan 0.000 0.441 281 N N 0.876 119.509 118.700 -0.111 0.000 2.106 281 N HA -0.169 4.484 4.740 -0.146 0.000 0.188 281 N C 1.888 177.260 175.510 -0.228 0.000 1.029 281 N CA 1.318 54.314 53.050 -0.090 0.000 0.848 281 N CB -0.296 38.207 38.487 0.026 0.000 1.007 281 N HN 0.287 nan 8.380 nan 0.000 0.423 282 M N 1.027 120.370 119.600 -0.428 0.000 2.149 282 M HA -0.117 4.276 4.480 -0.146 0.000 0.261 282 M C 1.888 177.919 176.300 -0.448 0.000 1.064 282 M CA 1.480 56.395 55.300 -0.641 0.000 1.102 282 M CB 0.113 32.260 32.600 -0.754 0.000 1.369 282 M HN 0.025 nan 8.290 nan 0.000 0.408 283 R N -0.240 120.084 120.500 -0.294 0.000 2.115 283 R HA -0.027 4.226 4.340 -0.146 0.000 0.226 283 R C 2.259 178.455 176.300 -0.173 0.000 1.100 283 R CA 1.157 57.136 56.100 -0.201 0.000 0.980 283 R CB -0.469 29.750 30.300 -0.135 0.000 0.875 283 R HN 0.474 nan 8.270 nan 0.000 0.445 284 A N 0.647 123.372 122.820 -0.158 0.000 1.873 284 A HA -0.225 4.007 4.320 -0.146 0.000 0.215 284 A C 1.942 179.446 177.584 -0.132 0.000 1.186 284 A CA 1.697 53.667 52.037 -0.111 0.000 0.616 284 A CB -0.714 18.246 19.000 -0.068 0.000 0.823 284 A HN 0.351 nan 8.150 nan 0.000 0.442 285 H N 0.174 119.055 119.070 -0.316 0.000 2.319 285 H HA -0.006 4.461 4.556 -0.148 0.000 0.299 285 H C 2.187 177.317 175.328 -0.330 0.000 1.092 285 H CA 2.014 57.825 56.048 -0.394 0.000 1.302 285 H CB -0.391 28.878 29.762 -0.821 0.000 1.373 285 H HN 0.378 nan 8.280 nan 0.000 0.497 286 A N 0.765 123.350 122.820 -0.393 0.000 1.917 286 A HA -0.164 4.068 4.320 -0.146 0.000 0.219 286 A C 2.636 180.136 177.584 -0.141 0.000 1.182 286 A CA 1.768 53.651 52.037 -0.258 0.000 0.633 286 A CB -1.011 17.879 19.000 -0.183 0.000 0.819 286 A HN 0.488 nan 8.150 nan 0.000 0.448 287 L N -0.213 120.921 121.223 -0.150 0.000 1.994 287 L HA -0.231 4.021 4.340 -0.146 0.000 0.208 287 L C 2.579 179.363 176.870 -0.142 0.000 1.071 287 L CA 1.898 56.666 54.840 -0.119 0.000 0.745 287 L CB -0.819 41.179 42.059 -0.101 0.000 0.892 287 L HN 0.737 nan 8.230 nan 0.000 0.431 288 E N -0.308 119.793 120.200 -0.165 0.000 2.510 288 E HA -0.175 4.087 4.350 -0.146 0.000 0.202 288 E C 1.255 177.744 176.600 -0.185 0.000 1.072 288 E CA 0.660 56.969 56.400 -0.151 0.000 0.883 288 E CB 0.030 29.660 29.700 -0.117 0.000 0.818 288 E HN 0.299 nan 8.360 nan 0.000 0.548 289 K N -0.200 120.075 120.400 -0.209 0.000 2.402 289 K HA 0.138 4.370 4.320 -0.146 0.000 0.204 289 K C 0.803 177.299 176.600 -0.173 0.000 1.056 289 K CA 0.532 56.733 56.287 -0.144 0.000 1.069 289 K CB 1.399 33.827 32.500 -0.121 0.000 0.888 289 K HN 0.303 nan 8.250 nan 0.000 0.546 290 G N 1.610 110.264 108.800 -0.243 0.000 2.142 290 G HA2 -0.229 3.643 3.960 -0.146 0.000 0.225 290 G HA3 -0.229 3.643 3.960 -0.146 0.000 0.225 290 G C -0.360 174.128 174.900 -0.687 0.000 1.015 290 G CA -0.288 44.555 45.100 -0.427 0.000 0.716 290 G HN 0.142 nan 8.290 nan 0.000 0.508 291 F N -0.539 119.326 119.950 -0.142 0.000 2.576 291 F HA 0.734 5.181 4.527 -0.134 0.000 0.313 291 F C 0.287 176.002 175.800 -0.142 0.000 1.078 291 F CA -0.634 57.280 58.000 -0.144 0.000 0.921 291 F CB 2.527 41.435 39.000 -0.153 0.000 1.232 291 F HN 0.020 nan 8.300 nan 0.000 0.459 292 T N 4.288 118.885 114.554 0.072 0.000 2.786 292 T HA 0.700 4.963 4.350 -0.146 0.000 0.283 292 T C -0.871 173.822 174.700 -0.013 0.000 0.992 292 T CA -0.324 61.774 62.100 -0.004 0.000 0.954 292 T CB 0.085 68.937 68.868 -0.026 0.000 0.934 292 T HN 0.444 nan 8.240 nan 0.000 0.440 293 I N 6.111 126.651 120.570 -0.051 0.000 2.382 293 I HA 0.397 4.479 4.170 -0.146 0.000 0.286 293 I C -0.056 176.001 176.117 -0.100 0.000 1.002 293 I CA -0.952 60.303 61.300 -0.074 0.000 1.135 293 I CB 1.468 39.405 38.000 -0.105 0.000 1.288 293 I HN 0.691 nan 8.210 nan 0.000 0.448 294 N N 4.127 122.762 118.700 -0.109 0.000 2.906 294 N HA 0.204 4.856 4.740 -0.146 0.000 0.327 294 N C 0.607 175.908 175.510 -0.349 0.000 1.344 294 N CA -0.890 52.036 53.050 -0.206 0.000 0.823 294 N CB 0.295 38.712 38.487 -0.118 0.000 1.351 294 N HN 0.581 nan 8.380 nan 0.000 0.604 295 E N -1.363 118.403 120.200 -0.723 0.000 2.265 295 E HA -0.213 4.049 4.350 -0.146 0.000 0.196 295 E C 0.339 176.587 176.600 -0.588 0.000 0.996 295 E CA 1.152 56.992 56.400 -0.934 0.000 0.832 295 E CB -0.392 28.373 29.700 -1.559 0.000 0.756 295 E HN 0.658 nan 8.360 nan 0.000 0.491 296 Y N 1.229 121.456 120.300 -0.120 0.000 2.396 296 Y HA 0.188 4.655 4.550 -0.139 0.000 0.292 296 Y C 1.385 177.278 175.900 -0.011 0.000 1.128 296 Y CA 0.774 58.854 58.100 -0.034 0.000 1.194 296 Y CB 0.271 38.712 38.460 -0.030 0.000 1.124 296 Y HN 0.148 nan 8.280 nan 0.000 0.543 297 T N -2.305 112.322 114.554 0.121 0.000 2.754 297 T HA 0.549 4.811 4.350 -0.146 0.000 0.296 297 T C -1.359 173.350 174.700 0.015 0.000 1.205 297 T CA -0.806 61.336 62.100 0.070 0.000 1.009 297 T CB 1.705 70.612 68.868 0.065 0.000 1.368 297 T HN 0.049 nan 8.240 nan 0.000 0.509 298 I N 0.485 121.048 120.570 -0.011 0.000 2.468 298 I HA 0.638 4.720 4.170 -0.146 0.000 0.285 298 I C -1.115 174.968 176.117 -0.058 0.000 1.039 298 I CA -0.893 60.375 61.300 -0.053 0.000 1.074 298 I CB 1.289 39.217 38.000 -0.120 0.000 1.228 298 I HN 0.677 nan 8.210 nan 0.000 0.436 299 R N 7.756 128.260 120.500 0.007 0.000 2.807 299 R HA 0.602 4.854 4.340 -0.146 0.000 0.276 299 R C -2.726 173.617 176.300 0.071 0.000 0.979 299 R CA -1.786 54.323 56.100 0.014 0.000 0.928 299 R CB 1.962 32.257 30.300 -0.009 0.000 1.191 299 R HN 0.384 nan 8.270 nan 0.000 0.471 300 P HA 0.164 nan 4.420 nan 0.000 0.278 300 P C -0.902 176.294 177.300 -0.173 0.000 1.238 300 P CA -0.213 62.788 63.100 -0.164 0.000 0.794 300 P CB 0.959 32.571 31.700 -0.147 0.000 0.955 301 L N 2.064 123.132 121.223 -0.259 0.000 2.313 301 L HA 0.506 4.758 4.340 -0.146 0.000 0.283 301 L C 1.334 178.100 176.870 -0.173 0.000 1.013 301 L CA -0.657 54.076 54.840 -0.179 0.000 0.816 301 L CB 1.486 43.441 42.059 -0.172 0.000 1.236 301 L HN 0.442 nan 8.230 nan 0.000 0.419 302 G N 1.004 109.732 108.800 -0.120 0.000 2.651 302 G HA2 0.288 4.160 3.960 -0.146 0.000 0.260 302 G HA3 0.288 4.160 3.960 -0.146 0.000 0.260 302 G C 1.173 176.016 174.900 -0.095 0.000 1.216 302 G CA -0.108 44.932 45.100 -0.101 0.000 0.913 302 G HN 0.593 nan 8.290 nan 0.000 0.535 303 V N -2.016 117.850 119.914 -0.080 0.000 2.867 303 V HA -0.075 3.958 4.120 -0.146 0.000 0.260 303 V C 2.125 178.183 176.094 -0.059 0.000 1.099 303 V CA 2.223 64.481 62.300 -0.070 0.000 1.122 303 V CB -1.170 30.619 31.823 -0.057 0.000 0.708 303 V HN 0.833 nan 8.190 nan 0.000 0.490 304 T N -3.799 110.721 114.554 -0.055 0.000 3.105 304 T HA 0.551 4.813 4.350 -0.146 0.000 0.253 304 T C 1.522 176.192 174.700 -0.049 0.000 1.047 304 T CA 0.771 62.843 62.100 -0.046 0.000 0.944 304 T CB 0.431 69.276 68.868 -0.038 0.000 1.016 304 T HN 1.461 nan 8.240 nan 0.000 0.544 305 G N 0.883 109.648 108.800 -0.060 0.000 2.213 305 G HA2 -0.238 3.635 3.960 -0.146 0.000 0.236 305 G HA3 -0.238 3.635 3.960 -0.146 0.000 0.236 305 G C 0.058 174.923 174.900 -0.057 0.000 0.991 305 G CA -0.201 44.863 45.100 -0.060 0.000 0.629 305 G HN 0.690 nan 8.290 nan 0.000 0.517 306 V N 2.344 122.226 119.914 -0.053 0.000 2.450 306 V HA 0.492 4.524 4.120 -0.146 0.000 0.281 306 V C 1.199 177.259 176.094 -0.056 0.000 1.019 306 V CA 0.219 62.490 62.300 -0.048 0.000 1.062 306 V CB 0.668 32.466 31.823 -0.042 0.000 0.979 306 V HN 1.135 nan 8.190 nan 0.000 0.477 307 A N 5.025 127.815 122.820 -0.050 0.000 2.440 307 A HA 0.645 4.878 4.320 -0.146 0.000 0.251 307 A C 0.839 178.397 177.584 -0.045 0.000 1.089 307 A CA 0.367 52.374 52.037 -0.051 0.000 0.779 307 A CB 0.344 19.320 19.000 -0.040 0.000 1.022 307 A HN 0.998 nan 8.150 nan 0.000 0.492 308 G N 0.582 109.353 108.800 -0.049 0.000 2.532 308 G HA2 0.507 4.379 3.960 -0.146 0.000 0.291 308 G HA3 0.507 4.379 3.960 -0.146 0.000 0.291 308 G C -0.345 174.538 174.900 -0.028 0.000 1.349 308 G CA -0.585 44.492 45.100 -0.038 0.000 1.038 308 G HN 0.699 nan 8.290 nan 0.000 0.518 309 E N 1.164 121.352 120.200 -0.021 0.000 2.398 309 E HA 0.137 4.399 4.350 -0.146 0.000 0.263 309 E C -1.906 174.684 176.600 -0.016 0.000 1.046 309 E CA -1.372 55.019 56.400 -0.015 0.000 0.908 309 E CB 0.519 30.214 29.700 -0.009 0.000 0.963 309 E HN 0.222 nan 8.360 nan 0.000 0.431 310 P HA -0.018 nan 4.420 nan 0.000 0.264 310 P C -0.179 177.109 177.300 -0.021 0.000 1.183 310 P CA 0.342 63.434 63.100 -0.014 0.000 0.763 310 P CB 0.503 32.206 31.700 0.005 0.000 0.807 311 L N 5.254 126.433 121.223 -0.072 0.000 2.375 311 L HA 0.333 4.585 4.340 -0.146 0.000 0.271 311 L C -1.494 175.397 176.870 0.036 0.000 1.107 311 L CA -2.212 52.569 54.840 -0.097 0.000 0.806 311 L CB 0.263 42.043 42.059 -0.465 0.000 1.146 311 L HN 0.286 nan 8.230 nan 0.000 0.447 312 P HA 0.055 nan 4.420 nan 0.000 0.267 312 P C -1.021 176.438 177.300 0.265 0.000 1.209 312 P CA 0.027 63.233 63.100 0.177 0.000 0.763 312 P CB 0.908 32.702 31.700 0.158 0.000 0.816 313 V N 3.668 123.715 119.914 0.222 0.000 2.531 313 V HA 0.209 4.242 4.120 -0.146 0.000 0.301 313 V C 0.155 176.384 176.094 0.225 0.000 1.034 313 V CA -0.094 62.353 62.300 0.245 0.000 0.865 313 V CB 1.817 33.803 31.823 0.271 0.000 0.995 313 V HN 0.407 nan 8.190 nan 0.000 0.424 314 D N 1.874 122.342 120.400 0.114 0.000 2.527 314 D HA 0.295 4.847 4.640 -0.146 0.000 0.224 314 D C 0.261 176.337 176.300 -0.373 0.000 1.217 314 D CA 0.502 54.532 54.000 0.050 0.000 0.819 314 D CB 0.931 41.745 40.800 0.023 0.000 1.061 314 D HN 0.705 nan 8.370 nan 0.000 0.515 315 S N -1.818 113.578 115.700 -0.505 0.000 2.633 315 S HA 0.190 4.572 4.470 -0.146 0.000 0.271 315 S C 0.339 174.798 174.600 -0.235 0.000 1.112 315 S CA -0.822 56.840 58.200 -0.896 0.000 0.828 315 S CB 1.284 64.185 63.200 -0.498 0.000 1.086 315 S HN -0.138 nan 8.310 nan 0.000 0.461 316 E N 0.856 121.047 120.200 -0.016 0.000 2.118 316 E HA -0.181 4.081 4.350 -0.146 0.000 0.195 316 E C 1.756 178.652 176.600 0.493 0.000 0.992 316 E CA 1.330 57.958 56.400 0.380 0.000 0.804 316 E CB -0.145 29.895 29.700 0.567 0.000 0.741 316 E HN 0.641 nan 8.360 nan 0.000 0.458 317 K N 0.856 121.393 120.400 0.228 0.000 2.103 317 K HA -0.220 4.012 4.320 -0.146 0.000 0.207 317 K C 1.458 178.168 176.600 0.183 0.000 1.048 317 K CA 1.759 58.159 56.287 0.187 0.000 0.930 317 K CB 0.062 32.436 32.500 -0.211 0.000 0.716 317 K HN -0.008 nan 8.250 nan 0.000 0.444 318 D N 0.821 121.249 120.400 0.047 0.000 2.123 318 D HA -0.165 4.387 4.640 -0.146 0.000 0.196 318 D C 1.836 178.128 176.300 -0.014 0.000 0.992 318 D CA 1.192 55.143 54.000 -0.081 0.000 0.833 318 D CB -0.111 40.648 40.800 -0.067 0.000 0.954 318 D HN 0.311 nan 8.370 nan 0.000 0.455 319 I N -0.244 120.448 120.570 0.204 0.000 2.179 319 I HA -0.271 3.812 4.170 -0.146 0.000 0.242 319 I C 2.080 178.282 176.117 0.143 0.000 1.088 319 I CA 0.873 62.297 61.300 0.205 0.000 1.357 319 I CB -0.317 37.767 38.000 0.140 0.000 1.051 319 I HN -0.067 nan 8.210 nan 0.000 0.409 320 F N 1.184 121.242 119.950 0.180 0.000 2.171 320 F HA -0.228 4.123 4.527 -0.292 0.000 0.300 320 F C 2.253 178.144 175.800 0.153 0.000 1.090 320 F CA 1.383 59.529 58.000 0.243 0.000 1.293 320 F CB -0.469 38.725 39.000 0.322 0.000 1.013 320 F HN 0.092 nan 8.300 nan 0.000 0.486 321 D N -0.843 119.689 120.400 0.219 0.000 2.117 321 D HA -0.196 4.357 4.640 -0.146 0.000 0.197 321 D C 2.071 178.357 176.300 -0.023 0.000 0.987 321 D CA 1.372 55.400 54.000 0.047 0.000 0.829 321 D CB -0.629 40.103 40.800 -0.112 0.000 0.961 321 D HN 0.223 nan 8.370 nan 0.000 0.460 322 Y N 0.919 121.156 120.300 -0.104 0.000 2.165 322 Y HA -0.090 4.370 4.550 -0.151 0.000 0.286 322 Y C 2.111 177.728 175.900 -0.471 0.000 1.155 322 Y CA 0.684 58.555 58.100 -0.382 0.000 1.164 322 Y CB -0.620 37.429 38.460 -0.685 0.000 0.978 322 Y HN 0.093 nan 8.280 nan 0.000 0.513 323 I N -1.479 119.002 120.570 -0.148 0.000 3.858 323 I HA 0.177 4.259 4.170 -0.146 0.000 0.325 323 I C -0.359 175.835 176.117 0.128 0.000 1.403 323 I CA -0.127 61.124 61.300 -0.082 0.000 1.169 323 I CB -0.917 36.967 38.000 -0.194 0.000 1.077 323 I HN 0.078 nan 8.210 nan 0.000 0.403 324 Q N 0.556 120.479 119.800 0.205 0.000 2.448 324 Q HA -0.200 4.052 4.340 -0.146 0.000 0.356 324 Q C -1.424 174.886 176.000 0.516 0.000 1.430 324 Q CA 0.695 56.675 55.803 0.295 0.000 1.011 324 Q CB -1.241 27.648 28.738 0.251 0.000 1.203 324 Q HN 0.717 nan 8.270 nan 0.000 0.351 325 W N 1.506 122.947 121.300 0.234 0.000 3.259 325 W HA 0.368 4.925 4.660 -0.172 0.000 0.331 325 W C -0.470 176.213 176.519 0.274 0.000 1.144 325 W CA -1.263 56.229 57.345 0.245 0.000 1.227 325 W CB 1.193 30.824 29.460 0.285 0.000 1.371 325 W HN 0.105 nan 8.180 nan 0.000 0.491 326 K N 3.658 124.174 120.400 0.193 0.000 2.401 326 K HA 0.007 4.239 4.320 -0.146 0.000 0.278 326 K C -0.260 176.313 176.600 -0.045 0.000 1.018 326 K CA -0.288 56.037 56.287 0.064 0.000 0.981 326 K CB 0.490 32.962 32.500 -0.046 0.000 0.933 326 K HN 0.567 nan 8.250 nan 0.000 0.477 327 Y N 3.697 123.810 120.300 -0.312 0.000 2.717 327 Y HA -0.066 4.542 4.550 0.096 0.000 0.330 327 Y C -0.193 175.305 175.900 -0.670 0.000 1.217 327 Y CA 0.528 58.110 58.100 -0.865 0.000 1.506 327 Y CB 0.450 38.561 38.460 -0.581 0.000 1.268 327 Y HN 0.535 nan 8.280 nan 0.000 0.561 328 R N 5.440 125.075 120.500 -1.441 0.000 2.343 328 R HA 0.183 4.436 4.340 -0.146 0.000 0.320 328 R C -0.639 175.103 176.300 -0.931 0.000 0.956 328 R CA -0.790 54.828 56.100 -0.803 0.000 0.836 328 R CB 0.725 30.784 30.300 -0.402 0.000 1.151 328 R HN 0.687 nan 8.270 nan 0.000 0.450 329 E N 4.054 123.919 120.200 -0.557 0.000 2.467 329 E HA -0.073 4.189 4.350 -0.146 0.000 0.264 329 E C -1.751 174.648 176.600 -0.335 0.000 1.020 329 E CA -1.252 54.947 56.400 -0.335 0.000 0.945 329 E CB 0.426 30.035 29.700 -0.152 0.000 0.942 329 E HN 0.422 nan 8.360 nan 0.000 0.449 330 P HA -0.206 nan 4.420 nan 0.000 0.216 330 P C 1.293 178.456 177.300 -0.229 0.000 1.150 330 P CA 1.667 64.627 63.100 -0.233 0.000 0.843 330 P CB 0.187 31.809 31.700 -0.131 0.000 0.787 331 K N -0.181 120.107 120.400 -0.186 0.000 2.211 331 K HA -0.157 4.075 4.320 -0.146 0.000 0.204 331 K C 0.530 177.031 176.600 -0.166 0.000 1.047 331 K CA 1.452 57.645 56.287 -0.158 0.000 0.935 331 K CB -0.292 32.130 32.500 -0.130 0.000 0.728 331 K HN 0.100 nan 8.250 nan 0.000 0.452 332 D N 0.292 120.566 120.400 -0.210 0.000 2.427 332 D HA 0.043 4.595 4.640 -0.146 0.000 0.224 332 D C 0.055 176.204 176.300 -0.252 0.000 1.157 332 D CA 0.151 54.031 54.000 -0.200 0.000 0.828 332 D CB 0.446 41.127 40.800 -0.199 0.000 0.974 332 D HN 0.183 nan 8.370 nan 0.000 0.498 333 R N 0.385 120.683 120.500 -0.338 0.000 2.694 333 R HA 0.092 4.344 4.340 -0.146 0.000 0.334 333 R C 1.602 177.781 176.300 -0.201 0.000 1.143 333 R CA -0.031 55.758 56.100 -0.519 0.000 1.073 333 R CB 0.273 29.948 30.300 -1.042 0.000 1.366 333 R HN -0.015 nan 8.270 nan 0.000 0.577 334 S N 0.373 116.018 115.700 -0.092 0.000 2.442 334 S HA -0.168 4.214 4.470 -0.146 0.000 0.236 334 S C 0.638 175.273 174.600 0.058 0.000 1.007 334 S CA 0.758 58.946 58.200 -0.020 0.000 0.965 334 S CB -0.247 62.939 63.200 -0.025 0.000 0.773 334 S HN 0.591 nan 8.310 nan 0.000 0.504 335 E N 0.000 120.273 120.200 0.122 0.000 2.725 335 E HA 0.000 4.262 4.350 -0.146 0.000 0.291 335 E CA 0.000 56.518 56.400 0.196 0.000 0.976 335 E CB 0.000 29.764 29.700 0.106 0.000 0.812 335 E HN 0.000 nan 8.360 nan 0.000 0.440