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 3hzz_1_D DATA FIRST_RESID 1 DATA SEQUENCE MTVKDILDAI QSKDATSADF AALQLPESYR AITVHKDETE MFAGLETRDK DATA SEQUENCE DPRKSIHLDE VPVPELGPGE ALVAVMASSV NYNSVWTSIF EPVSTFAFLE DATA SEQUENCE RYGKLSPLTK RHDLPYHIIG SDLAGVVLRT GPGVNAWQPG DEVVAHCLSV DATA SEQUENCE ELESPDGHDD TMLDPEQRIW GFETNFGGLA EIALVKTNQL MPKPKHLTWE DATA SEQUENCE EAAAPGLVNS TAYRQLVSRN GAAMKQGDNV LIWGASGGLG SYATQFALAG DATA SEQUENCE GANPICVVSS PQKAEICRSM GAEAIIDRNA EGYKFWKDEH TQDPKEWKRF DATA SEQUENCE GKRIRELTGG EDIDIVFEHP GRETFGASVY VTRKGGTITT CASTSGYMHE DATA SEQUENCE YDNRYLWMSL KRIIGSHFAN YREAYEANRL IAKGKIHPTL SKTYSLEETG DATA SEQUENCE QAAYDVHRNL HQGKVGVLCL APEEGLGVRD AEMRAQHIDA INRFRNV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.305 176.300 0.009 0.000 1.140 1 M CA 0.000 55.306 55.300 0.010 0.000 0.988 1 M CB 0.000 32.610 32.600 0.016 0.000 1.302 2 T N -0.103 114.459 114.554 0.013 0.000 2.942 2 T HA 0.075 4.425 4.350 0.000 0.000 0.265 2 T C 1.635 176.342 174.700 0.011 0.000 1.062 2 T CA 2.620 64.727 62.100 0.011 0.000 1.139 2 T CB -0.466 68.412 68.868 0.016 0.000 0.883 2 T HN 1.141 nan 8.240 nan 0.000 0.468 3 V N 1.813 121.739 119.914 0.021 0.000 2.358 3 V HA 0.019 4.139 4.120 0.000 0.000 0.246 3 V C 3.320 179.418 176.094 0.007 0.000 1.047 3 V CA 2.322 64.634 62.300 0.020 0.000 1.035 3 V CB -1.456 30.390 31.823 0.038 0.000 0.658 3 V HN 0.693 nan 8.190 nan 0.000 0.452 4 K N -0.165 120.238 120.400 0.006 0.000 2.152 4 K HA -0.294 4.026 4.320 0.000 0.000 0.206 4 K C 1.875 178.470 176.600 -0.009 0.000 1.048 4 K CA 1.960 58.247 56.287 -0.000 0.000 0.933 4 K CB -0.908 31.593 32.500 0.002 0.000 0.721 4 K HN 0.557 nan 8.250 nan 0.000 0.447 5 D N 0.109 120.501 120.400 -0.012 0.000 2.144 5 D HA -0.015 4.625 4.640 0.000 0.000 0.200 5 D C 1.817 178.091 176.300 -0.044 0.000 0.978 5 D CA 0.851 54.834 54.000 -0.027 0.000 0.833 5 D CB -0.032 40.753 40.800 -0.024 0.000 0.961 5 D HN 0.536 nan 8.370 nan 0.000 0.470 6 I N 0.261 120.815 120.570 -0.027 0.000 2.163 6 I HA -0.245 3.925 4.170 0.000 0.000 0.240 6 I C 2.415 178.528 176.117 -0.007 0.000 1.081 6 I CA 0.469 61.759 61.300 -0.017 0.000 1.353 6 I CB -0.211 37.797 38.000 0.014 0.000 1.054 6 I HN 0.047 nan 8.210 nan 0.000 0.407 7 L N 0.892 122.110 121.223 -0.007 0.000 2.081 7 L HA -0.271 4.069 4.340 0.000 0.000 0.212 7 L C 1.852 178.725 176.870 0.005 0.000 1.080 7 L CA 2.014 56.851 54.840 -0.005 0.000 0.754 7 L CB -0.799 41.251 42.059 -0.015 0.000 0.893 7 L HN 0.196 nan 8.230 nan 0.000 0.433 8 D N -0.281 120.109 120.400 -0.016 0.000 2.097 8 D HA -0.144 4.496 4.640 0.000 0.000 0.195 8 D C 2.232 178.507 176.300 -0.041 0.000 0.989 8 D CA 1.575 55.563 54.000 -0.021 0.000 0.827 8 D CB -0.254 40.526 40.800 -0.034 0.000 0.966 8 D HN 0.488 nan 8.370 nan 0.000 0.456 9 A N 0.515 123.265 122.820 -0.116 0.000 1.902 9 A HA -0.145 4.175 4.320 0.000 0.000 0.217 9 A C 2.373 179.913 177.584 -0.074 0.000 1.181 9 A CA 1.014 52.896 52.037 -0.259 0.000 0.623 9 A CB -0.746 17.869 19.000 -0.643 0.000 0.818 9 A HN 0.216 nan 8.150 nan 0.000 0.443 10 I N -0.633 120.006 120.570 0.116 0.000 2.179 10 I HA -0.288 3.882 4.170 0.000 0.000 0.242 10 I C 2.553 178.822 176.117 0.254 0.000 1.088 10 I CA 1.420 62.919 61.300 0.331 0.000 1.357 10 I CB -0.362 37.770 38.000 0.220 0.000 1.051 10 I HN 0.398 nan 8.210 nan 0.000 0.409 11 Q N 0.032 119.925 119.800 0.155 0.000 2.472 11 Q HA 0.008 4.348 4.340 0.000 0.000 0.208 11 Q C 1.042 177.110 176.000 0.112 0.000 0.958 11 Q CA 0.122 56.013 55.803 0.147 0.000 0.932 11 Q CB 0.155 28.955 28.738 0.104 0.000 1.007 11 Q HN 0.358 nan 8.270 nan 0.000 0.508 12 S N -0.418 115.337 115.700 0.091 0.000 2.601 12 S HA 0.307 4.777 4.470 0.000 0.000 0.271 12 S C 0.957 175.613 174.600 0.094 0.000 1.305 12 S CA 0.370 58.609 58.200 0.066 0.000 1.022 12 S CB 1.369 64.581 63.200 0.020 0.000 0.940 12 S HN 0.276 nan 8.310 nan 0.000 0.525 13 K N 1.975 122.418 120.400 0.072 0.000 2.166 13 K HA 0.137 4.457 4.320 0.000 0.000 0.201 13 K C 2.031 178.674 176.600 0.072 0.000 1.052 13 K CA 1.584 57.916 56.287 0.075 0.000 0.969 13 K CB -1.932 30.600 32.500 0.054 0.000 0.761 13 K HN 0.887 nan 8.250 nan 0.000 0.459 14 D N 0.849 121.280 120.400 0.052 0.000 2.084 14 D HA 0.269 4.909 4.640 0.000 0.000 0.194 14 D C 1.506 177.839 176.300 0.055 0.000 0.990 14 D CA 1.130 55.155 54.000 0.042 0.000 0.826 14 D CB -0.862 39.951 40.800 0.021 0.000 0.971 14 D HN 0.953 nan 8.370 nan 0.000 0.453 15 A N 1.040 123.884 122.820 0.041 0.000 2.589 15 A HA 0.414 4.734 4.320 0.000 0.000 0.259 15 A C 1.219 178.884 177.584 0.135 0.000 1.000 15 A CA 0.988 53.034 52.037 0.015 0.000 0.847 15 A CB -1.042 17.885 19.000 -0.120 0.000 0.885 15 A HN 0.876 nan 8.150 nan 0.000 0.508 16 T N 0.406 115.021 114.554 0.102 0.000 2.816 16 T HA 0.346 4.696 4.350 0.000 0.000 0.282 16 T C 1.409 176.270 174.700 0.268 0.000 0.993 16 T CA 0.148 62.339 62.100 0.151 0.000 0.994 16 T CB 1.290 70.210 68.868 0.087 0.000 1.025 16 T HN 0.845 nan 8.240 nan 0.000 0.529 17 S N 0.208 116.045 115.700 0.227 0.000 2.402 17 S HA -0.059 4.411 4.470 0.000 0.000 0.229 17 S C 2.309 177.026 174.600 0.194 0.000 1.021 17 S CA 1.110 59.451 58.200 0.235 0.000 0.974 17 S CB -1.201 62.075 63.200 0.127 0.000 0.800 17 S HN 0.889 nan 8.310 nan 0.000 0.484 18 A N 1.469 124.364 122.820 0.126 0.000 1.933 18 A HA -0.107 4.213 4.320 0.000 0.000 0.218 18 A C 1.884 179.512 177.584 0.074 0.000 1.175 18 A CA 1.830 53.918 52.037 0.085 0.000 0.628 18 A CB -0.743 18.291 19.000 0.055 0.000 0.814 18 A HN 0.564 nan 8.150 nan 0.000 0.444 19 D N -0.679 119.757 120.400 0.060 0.000 2.084 19 D HA -0.119 4.521 4.640 0.000 0.000 0.194 19 D C 1.645 177.919 176.300 -0.043 0.000 0.990 19 D CA 1.145 55.126 54.000 -0.032 0.000 0.826 19 D CB -0.547 40.178 40.800 -0.124 0.000 0.971 19 D HN 0.444 nan 8.370 nan 0.000 0.453 20 F N 1.692 121.654 119.950 0.020 0.000 2.091 20 F HA -0.188 4.339 4.527 0.000 0.000 0.299 20 F C 2.558 178.365 175.800 0.011 0.000 1.103 20 F CA 1.308 59.318 58.000 0.016 0.000 1.228 20 F CB -0.657 38.357 39.000 0.024 0.000 0.984 20 F HN -0.074 nan 8.300 nan 0.000 0.477 21 A N -0.502 122.442 122.820 0.207 0.000 2.070 21 A HA -0.001 4.319 4.320 0.000 0.000 0.220 21 A C 2.196 179.822 177.584 0.070 0.000 1.159 21 A CA 1.571 53.678 52.037 0.117 0.000 0.656 21 A CB -1.085 17.971 19.000 0.093 0.000 0.800 21 A HN 0.312 nan 8.150 nan 0.000 0.453 22 A N -0.980 121.870 122.820 0.051 0.000 2.238 22 A HA 0.457 4.777 4.320 0.000 0.000 0.210 22 A C 0.833 178.423 177.584 0.010 0.000 1.179 22 A CA -0.308 51.742 52.037 0.022 0.000 0.827 22 A CB -0.252 18.754 19.000 0.010 0.000 0.856 22 A HN 0.411 nan 8.150 nan 0.000 0.488 23 L N 0.654 121.884 121.223 0.012 0.000 2.485 23 L HA 0.298 4.638 4.340 0.000 0.000 0.275 23 L C 1.074 177.951 176.870 0.012 0.000 1.207 23 L CA -0.169 54.669 54.840 -0.003 0.000 0.855 23 L CB 0.456 42.512 42.059 -0.004 0.000 1.114 23 L HN 0.517 nan 8.230 nan 0.000 0.485 24 Q N 4.752 124.554 119.800 0.004 0.000 2.288 24 Q HA 0.430 4.770 4.340 0.000 0.000 0.258 24 Q C -0.505 175.502 176.000 0.012 0.000 0.957 24 Q CA -0.502 55.307 55.803 0.009 0.000 0.919 24 Q CB 0.506 29.247 28.738 0.006 0.000 1.185 24 Q HN 0.584 nan 8.270 nan 0.000 0.408 25 L N 4.337 125.568 121.223 0.013 0.000 2.453 25 L HA 0.330 4.670 4.340 0.000 0.000 0.272 25 L C -1.547 175.340 176.870 0.028 0.000 1.182 25 L CA -1.506 53.342 54.840 0.013 0.000 0.858 25 L CB 0.699 42.761 42.059 0.005 0.000 1.120 25 L HN 0.657 nan 8.230 nan 0.000 0.474 26 P HA 0.149 nan 4.420 nan 0.000 0.274 26 P C 0.473 177.820 177.300 0.078 0.000 1.237 26 P CA -0.162 62.975 63.100 0.061 0.000 0.793 26 P CB 0.736 32.486 31.700 0.083 0.000 0.977 27 E N 1.421 121.658 120.200 0.063 0.000 2.023 27 E HA -0.113 4.237 4.350 0.000 0.000 0.196 27 E C 1.162 177.812 176.600 0.084 0.000 1.003 27 E CA 1.824 58.260 56.400 0.060 0.000 0.809 27 E CB -0.800 28.923 29.700 0.039 0.000 0.755 27 E HN 0.731 nan 8.360 nan 0.000 0.449 28 S N -1.085 114.662 115.700 0.079 0.000 2.548 28 S HA 0.626 5.096 4.470 0.000 0.000 0.286 28 S C -0.464 174.208 174.600 0.119 0.000 1.098 28 S CA -0.477 57.761 58.200 0.064 0.000 0.930 28 S CB 1.254 64.442 63.200 -0.021 0.000 1.070 28 S HN 0.840 nan 8.310 nan 0.000 0.480 29 Y N 0.096 120.411 120.300 0.026 0.000 2.587 29 Y HA 0.758 5.308 4.550 0.000 0.000 0.337 29 Y C -0.063 175.849 175.900 0.019 0.000 1.065 29 Y CA -1.510 56.604 58.100 0.024 0.000 1.126 29 Y CB 0.849 39.330 38.460 0.034 0.000 1.279 29 Y HN 0.697 nan 8.280 nan 0.000 0.489 30 R N 1.466 122.037 120.500 0.118 0.000 2.438 30 R HA 0.695 5.035 4.340 0.000 0.000 0.287 30 R C -0.939 175.403 176.300 0.071 0.000 1.077 30 R CA 0.053 56.172 56.100 0.031 0.000 1.034 30 R CB 0.660 30.994 30.300 0.056 0.000 0.993 30 R HN 0.915 nan 8.270 nan 0.000 0.459 31 A N 3.159 125.962 122.820 -0.029 0.000 2.594 31 A HA 0.472 4.792 4.320 0.000 0.000 0.295 31 A C -1.278 176.309 177.584 0.004 0.000 1.071 31 A CA -0.776 51.275 52.037 0.024 0.000 0.685 31 A CB 1.074 20.060 19.000 -0.023 0.000 1.285 31 A HN 0.534 nan 8.150 nan 0.000 0.405 32 I N 2.283 122.865 120.570 0.022 0.000 2.312 32 I HA 0.439 4.609 4.170 0.000 0.000 0.291 32 I C 0.936 177.054 176.117 0.003 0.000 1.031 32 I CA 0.720 62.019 61.300 -0.002 0.000 1.293 32 I CB 1.406 39.389 38.000 -0.028 0.000 1.403 32 I HN 0.747 nan 8.210 nan 0.000 0.484 33 T N 4.107 118.686 114.554 0.041 0.000 2.926 33 T HA 0.894 5.244 4.350 0.000 0.000 0.289 33 T C -0.322 174.463 174.700 0.142 0.000 1.054 33 T CA -0.776 61.392 62.100 0.113 0.000 1.015 33 T CB 1.734 70.731 68.868 0.215 0.000 1.167 33 T HN 0.322 nan 8.240 nan 0.000 0.526 34 V N -1.075 119.004 119.914 0.275 0.000 2.864 34 V HA 0.649 4.769 4.120 0.000 0.000 0.314 34 V C -0.715 175.752 176.094 0.622 0.000 1.073 34 V CA -1.175 61.371 62.300 0.411 0.000 0.956 34 V CB 1.090 33.209 31.823 0.494 0.000 1.023 34 V HN 1.093 nan 8.190 nan 0.000 0.435 35 H N 1.097 120.407 119.070 0.400 0.000 2.467 35 H HA 0.370 4.926 4.556 0.000 0.000 0.331 35 H C 0.638 175.787 175.328 -0.298 0.000 1.120 35 H CA -0.493 55.609 56.048 0.090 0.000 1.270 35 H CB 2.442 32.168 29.762 -0.060 0.000 1.466 35 H HN 0.841 nan 8.280 nan 0.000 0.504 36 K N 1.465 121.472 120.400 -0.654 0.000 2.148 36 K HA -0.131 4.189 4.320 0.000 0.000 0.204 36 K C 0.736 177.028 176.600 -0.514 0.000 1.050 36 K CA 1.564 57.179 56.287 -1.119 0.000 0.942 36 K CB 0.182 32.073 32.500 -1.016 0.000 0.724 36 K HN 0.674 nan 8.250 nan 0.000 0.446 37 D N -0.183 120.040 120.400 -0.296 0.000 2.352 37 D HA -0.047 4.593 4.640 0.000 0.000 0.236 37 D C -0.104 176.119 176.300 -0.128 0.000 1.148 37 D CA 0.274 54.159 54.000 -0.191 0.000 0.844 37 D CB 0.334 41.045 40.800 -0.148 0.000 0.933 37 D HN 0.299 nan 8.370 nan 0.000 0.507 38 E N -0.964 119.142 120.200 -0.156 0.000 2.921 38 E HA 0.030 4.380 4.350 0.000 0.000 0.203 38 E C 0.841 177.236 176.600 -0.342 0.000 0.975 38 E CA 0.113 56.458 56.400 -0.093 0.000 1.225 38 E CB 0.822 30.595 29.700 0.121 0.000 1.048 38 E HN 0.285 nan 8.360 nan 0.000 0.477 39 T N -1.566 112.628 114.554 -0.600 0.000 2.942 39 T HA -0.002 4.348 4.350 0.000 0.000 0.265 39 T C 1.354 175.716 174.700 -0.564 0.000 1.062 39 T CA 0.574 61.993 62.100 -1.134 0.000 1.139 39 T CB 0.020 68.444 68.868 -0.740 0.000 0.883 39 T HN 0.002 nan 8.240 nan 0.000 0.468 40 E N 1.096 121.143 120.200 -0.255 0.000 2.311 40 E HA 0.205 4.555 4.350 0.000 0.000 0.198 40 E C 1.425 178.016 176.600 -0.015 0.000 1.115 40 E CA -0.239 56.109 56.400 -0.087 0.000 1.140 40 E CB -0.079 29.583 29.700 -0.063 0.000 1.204 40 E HN 0.751 nan 8.360 nan 0.000 0.446 41 M N -2.571 117.041 119.600 0.021 0.000 2.476 41 M HA 0.072 4.552 4.480 0.000 0.000 0.262 41 M C 2.038 178.417 176.300 0.133 0.000 1.111 41 M CA 0.690 56.045 55.300 0.092 0.000 1.127 41 M CB -0.248 32.434 32.600 0.138 0.000 1.376 41 M HN 0.081 nan 8.290 nan 0.000 0.465 42 F N 1.138 121.200 119.950 0.187 0.000 2.641 42 F HA 0.469 4.996 4.527 0.000 0.000 0.298 42 F C 1.875 177.742 175.800 0.112 0.000 1.146 42 F CA 0.634 58.735 58.000 0.168 0.000 1.464 42 F CB -1.534 37.601 39.000 0.225 0.000 1.101 42 F HN 0.748 nan 8.300 nan 0.000 0.585 43 A N -0.105 122.767 122.820 0.086 0.000 5.395 43 A HA -0.190 4.130 4.320 0.000 0.000 0.324 43 A C 2.108 179.729 177.584 0.062 0.000 1.813 43 A CA 1.955 54.029 52.037 0.061 0.000 0.714 43 A CB -1.884 17.147 19.000 0.052 0.000 1.374 43 A HN 2.007 nan 8.150 nan 0.000 0.390 44 G N -1.616 107.216 108.800 0.054 0.000 3.159 44 G HA2 0.587 4.547 3.960 0.000 0.000 0.232 44 G HA3 0.587 4.547 3.960 0.000 0.000 0.232 44 G C 0.697 175.632 174.900 0.059 0.000 1.116 44 G CA 1.128 46.259 45.100 0.053 0.000 0.767 44 G HN 2.122 nan 8.290 nan 0.000 0.547 45 L N 0.608 121.871 121.223 0.066 0.000 2.514 45 L HA 0.661 5.001 4.340 0.000 0.000 0.280 45 L C 0.785 177.703 176.870 0.081 0.000 1.223 45 L CA 0.149 55.031 54.840 0.069 0.000 0.864 45 L CB -1.279 40.824 42.059 0.074 0.000 1.118 45 L HN 0.561 nan 8.230 nan 0.000 0.494 46 E N 1.447 121.692 120.200 0.076 0.000 2.408 46 E HA 0.351 4.701 4.350 0.000 0.000 0.259 46 E C 1.202 177.871 176.600 0.114 0.000 1.110 46 E CA 0.286 56.737 56.400 0.085 0.000 0.929 46 E CB -0.372 29.368 29.700 0.066 0.000 0.971 46 E HN 0.963 nan 8.360 nan 0.000 0.438 47 T N 1.304 115.940 114.554 0.137 0.000 2.580 47 T HA -0.190 4.160 4.350 0.000 0.000 0.265 47 T C 2.560 177.399 174.700 0.232 0.000 1.063 47 T CA 3.135 65.352 62.100 0.195 0.000 1.170 47 T CB -0.568 68.446 68.868 0.244 0.000 0.863 47 T HN 0.801 nan 8.240 nan 0.000 0.418 48 R N 1.290 121.887 120.500 0.160 0.000 2.153 48 R HA -0.153 4.187 4.340 0.000 0.000 0.252 48 R C 2.089 178.475 176.300 0.144 0.000 1.158 48 R CA 2.786 58.940 56.100 0.089 0.000 0.975 48 R CB -2.172 28.134 30.300 0.011 0.000 0.871 48 R HN 0.795 nan 8.270 nan 0.000 0.450 49 D N -0.551 119.929 120.400 0.132 0.000 2.349 49 D HA 0.362 5.002 4.640 0.000 0.000 0.224 49 D C 1.102 177.482 176.300 0.133 0.000 1.029 49 D CA 0.780 54.851 54.000 0.119 0.000 0.879 49 D CB -0.450 40.400 40.800 0.082 0.000 0.906 49 D HN 0.947 nan 8.370 nan 0.000 0.528 50 K N 1.072 121.568 120.400 0.160 0.000 2.297 50 K HA 0.501 4.821 4.320 0.000 0.000 0.286 50 K C -0.717 175.941 176.600 0.097 0.000 1.053 50 K CA -0.255 56.091 56.287 0.099 0.000 0.940 50 K CB 0.667 33.197 32.500 0.050 0.000 1.019 50 K HN 0.324 nan 8.250 nan 0.000 0.475 51 D N 3.395 123.831 120.400 0.061 0.000 2.453 51 D HA 0.373 5.013 4.640 0.000 0.000 0.238 51 D C -1.930 174.359 176.300 -0.020 0.000 1.088 51 D CA -2.193 51.849 54.000 0.070 0.000 0.854 51 D CB 1.959 42.768 40.800 0.015 0.000 1.076 51 D HN 0.220 nan 8.370 nan 0.000 0.533 52 P HA -0.034 nan 4.420 nan 0.000 0.228 52 P C 1.081 178.312 177.300 -0.116 0.000 1.151 52 P CA 0.593 63.625 63.100 -0.113 0.000 0.770 52 P CB 0.253 31.880 31.700 -0.123 0.000 0.786 53 R N -0.037 120.400 120.500 -0.106 0.000 2.120 53 R HA -0.083 4.257 4.340 0.000 0.000 0.234 53 R C 2.295 178.501 176.300 -0.157 0.000 1.123 53 R CA 1.775 57.786 56.100 -0.148 0.000 0.975 53 R CB -0.651 29.529 30.300 -0.200 0.000 0.866 53 R HN 0.177 nan 8.270 nan 0.000 0.446 54 K N 0.510 120.833 120.400 -0.128 0.000 2.404 54 K HA 0.047 4.367 4.320 0.000 0.000 0.194 54 K C 1.535 178.063 176.600 -0.119 0.000 1.023 54 K CA 1.015 57.235 56.287 -0.112 0.000 1.094 54 K CB 0.221 32.687 32.500 -0.056 0.000 0.841 54 K HN 0.358 nan 8.250 nan 0.000 0.523 55 S N -1.038 114.580 115.700 -0.136 0.000 2.554 55 S HA 0.308 4.778 4.470 0.000 0.000 0.227 55 S C 0.583 175.077 174.600 -0.176 0.000 1.050 55 S CA -0.330 57.823 58.200 -0.078 0.000 0.927 55 S CB -0.236 62.949 63.200 -0.026 0.000 0.859 55 S HN 0.334 nan 8.310 nan 0.000 0.494 56 I N 3.933 124.358 120.570 -0.241 0.000 2.416 56 I HA 0.268 4.438 4.170 0.000 0.000 0.288 56 I C 0.196 176.109 176.117 -0.341 0.000 1.051 56 I CA -0.185 60.991 61.300 -0.206 0.000 1.375 56 I CB 0.503 38.409 38.000 -0.157 0.000 1.407 56 I HN 0.338 nan 8.210 nan 0.000 0.516 57 H N 6.359 125.349 119.070 -0.134 0.000 2.533 57 H HA 0.388 4.944 4.556 0.000 0.000 0.343 57 H C -0.796 174.480 175.328 -0.088 0.000 1.160 57 H CA -0.839 55.126 56.048 -0.138 0.000 1.218 57 H CB 2.731 32.333 29.762 -0.267 0.000 1.566 57 H HN 0.289 nan 8.280 nan 0.000 0.522 58 L N 3.514 124.770 121.223 0.055 0.000 2.301 58 L HA 0.270 4.610 4.340 0.000 0.000 0.278 58 L C -0.695 176.182 176.870 0.012 0.000 1.022 58 L CA -0.146 54.705 54.840 0.018 0.000 0.854 58 L CB 0.330 42.391 42.059 0.003 0.000 1.226 58 L HN 0.630 nan 8.230 nan 0.000 0.429 59 D N 3.306 123.688 120.400 -0.030 0.000 2.272 59 D HA 0.314 4.954 4.640 0.000 0.000 0.247 59 D C -0.402 175.808 176.300 -0.151 0.000 0.990 59 D CA -0.395 53.552 54.000 -0.090 0.000 0.931 59 D CB 1.983 42.690 40.800 -0.155 0.000 1.195 59 D HN 0.413 nan 8.370 nan 0.000 0.477 60 E N 1.282 121.387 120.200 -0.158 0.000 2.046 60 E HA 0.269 4.619 4.350 0.000 0.000 0.279 60 E C -0.230 176.212 176.600 -0.263 0.000 0.989 60 E CA -0.524 55.772 56.400 -0.174 0.000 0.798 60 E CB 1.559 31.202 29.700 -0.096 0.000 1.086 60 E HN 0.211 nan 8.360 nan 0.000 0.399 61 V N 0.807 120.487 119.914 -0.389 0.000 2.628 61 V HA 0.611 4.731 4.120 0.000 0.000 0.306 61 V C -2.506 173.435 176.094 -0.255 0.000 1.045 61 V CA -2.766 59.290 62.300 -0.406 0.000 0.905 61 V CB 1.829 33.345 31.823 -0.512 0.000 0.997 61 V HN 0.314 nan 8.190 nan 0.000 0.436 62 P HA 0.192 nan 4.420 nan 0.000 0.272 62 P C -0.125 177.316 177.300 0.235 0.000 1.223 62 P CA -0.065 63.096 63.100 0.101 0.000 0.784 62 P CB 1.127 32.899 31.700 0.120 0.000 0.923 63 V N 4.825 124.899 119.914 0.267 0.000 2.585 63 V HA 0.072 4.192 4.120 0.000 0.000 0.296 63 V C -1.271 174.870 176.094 0.080 0.000 1.035 63 V CA -0.813 61.640 62.300 0.256 0.000 1.084 63 V CB -0.347 31.553 31.823 0.128 0.000 0.953 63 V HN 0.647 nan 8.190 nan 0.000 0.483 64 P HA 0.277 nan 4.420 nan 0.000 0.272 64 P C -0.276 176.912 177.300 -0.187 0.000 1.230 64 P CA -0.111 62.820 63.100 -0.282 0.000 0.788 64 P CB 0.471 31.547 31.700 -1.040 0.000 0.949 65 E N 1.962 122.086 120.200 -0.127 0.000 2.324 65 E HA 0.158 4.508 4.350 0.000 0.000 0.271 65 E C -0.347 176.189 176.600 -0.106 0.000 1.028 65 E CA -0.583 55.767 56.400 -0.084 0.000 0.890 65 E CB -0.046 29.628 29.700 -0.043 0.000 1.004 65 E HN 0.542 nan 8.360 nan 0.000 0.431 66 L N 3.454 124.629 121.223 -0.081 0.000 2.367 66 L HA 0.604 4.944 4.340 0.000 0.000 0.275 66 L C 0.808 177.654 176.870 -0.040 0.000 1.129 66 L CA 0.293 55.090 54.840 -0.072 0.000 0.839 66 L CB 1.156 43.180 42.059 -0.057 0.000 1.133 66 L HN 0.620 nan 8.230 nan 0.000 0.453 67 G N 4.358 113.142 108.800 -0.027 0.000 2.601 67 G HA2 0.653 4.613 3.960 0.000 0.000 0.317 67 G HA3 0.653 4.613 3.960 0.000 0.000 0.317 67 G C -2.893 172.011 174.900 0.006 0.000 1.246 67 G CA -1.480 43.619 45.100 -0.002 0.000 1.012 67 G HN 0.523 nan 8.290 nan 0.000 0.494 68 P HA 0.250 nan 4.420 nan 0.000 0.271 68 P C 0.829 178.143 177.300 0.023 0.000 1.218 68 P CA 1.150 64.261 63.100 0.019 0.000 0.780 68 P CB 1.013 32.726 31.700 0.021 0.000 0.901 69 G N 0.494 109.309 108.800 0.025 0.000 2.168 69 G HA2 -0.262 3.698 3.960 0.000 0.000 0.257 69 G HA3 -0.262 3.698 3.960 0.000 0.000 0.257 69 G C -0.079 174.827 174.900 0.009 0.000 0.997 69 G CA 0.127 45.243 45.100 0.027 0.000 0.708 69 G HN 0.586 nan 8.290 nan 0.000 0.520 70 E N -0.752 119.448 120.200 0.001 0.000 2.320 70 E HA 0.787 5.137 4.350 0.000 0.000 0.264 70 E C -0.043 176.534 176.600 -0.038 0.000 0.923 70 E CA -0.366 56.018 56.400 -0.026 0.000 0.796 70 E CB 2.023 31.714 29.700 -0.014 0.000 1.262 70 E HN 0.793 nan 8.360 nan 0.000 0.428 71 A N 1.788 124.560 122.820 -0.079 0.000 2.486 71 A HA 0.584 4.904 4.320 0.000 0.000 0.300 71 A C -1.369 176.148 177.584 -0.112 0.000 1.048 71 A CA -0.640 51.344 52.037 -0.087 0.000 0.696 71 A CB 0.816 19.752 19.000 -0.108 0.000 1.278 71 A HN 0.491 nan 8.150 nan 0.000 0.405 72 L N 1.820 122.983 121.223 -0.099 0.000 2.312 72 L HA 0.678 5.018 4.340 0.000 0.000 0.281 72 L C -0.311 176.486 176.870 -0.121 0.000 1.070 72 L CA -0.746 54.024 54.840 -0.117 0.000 0.805 72 L CB 1.578 43.571 42.059 -0.110 0.000 1.174 72 L HN 0.542 nan 8.230 nan 0.000 0.434 73 V N 3.189 123.020 119.914 -0.139 0.000 2.686 73 V HA 0.701 4.821 4.120 0.000 0.000 0.306 73 V C -0.103 175.907 176.094 -0.140 0.000 1.065 73 V CA -0.553 61.662 62.300 -0.141 0.000 0.894 73 V CB 1.881 33.603 31.823 -0.167 0.000 1.004 73 V HN 0.821 nan 8.190 nan 0.000 0.424 74 A N 6.301 129.045 122.820 -0.128 0.000 2.484 74 A HA 0.547 4.867 4.320 0.000 0.000 0.268 74 A C -0.100 177.382 177.584 -0.171 0.000 1.114 74 A CA -0.014 51.942 52.037 -0.134 0.000 0.780 74 A CB 0.044 18.991 19.000 -0.090 0.000 1.061 74 A HN 1.211 nan 8.150 nan 0.000 0.505 75 V N 5.841 125.668 119.914 -0.145 0.000 2.385 75 V HA 0.055 4.175 4.120 0.000 0.000 0.269 75 V C 1.092 177.061 176.094 -0.208 0.000 1.043 75 V CA -0.363 61.858 62.300 -0.132 0.000 0.906 75 V CB 0.980 32.786 31.823 -0.028 0.000 0.995 75 V HN 0.998 nan 8.190 nan 0.000 0.467 76 M N 3.344 122.725 119.600 -0.365 0.000 2.193 76 M HA 0.252 4.732 4.480 0.000 0.000 0.265 76 M C 0.744 176.911 176.300 -0.221 0.000 1.071 76 M CA 1.144 56.128 55.300 -0.526 0.000 1.140 76 M CB -0.327 31.427 32.600 -1.411 0.000 1.369 76 M HN 0.735 nan 8.290 nan 0.000 0.423 77 A N -1.547 121.230 122.820 -0.072 0.000 2.593 77 A HA 0.689 5.009 4.320 0.000 0.000 0.290 77 A C -0.515 177.105 177.584 0.061 0.000 1.126 77 A CA -0.408 51.649 52.037 0.034 0.000 0.695 77 A CB 1.715 20.784 19.000 0.115 0.000 1.290 77 A HN 0.170 nan 8.150 nan 0.000 0.414 78 S N -1.161 114.577 115.700 0.063 0.000 2.973 78 S HA 0.901 5.371 4.470 0.000 0.000 0.317 78 S C -0.797 173.833 174.600 0.050 0.000 1.196 78 S CA 0.401 58.641 58.200 0.065 0.000 0.894 78 S CB 1.249 64.480 63.200 0.051 0.000 1.292 78 S HN 2.442 nan 8.310 nan 0.000 0.614 79 S N 0.027 115.745 115.700 0.029 0.000 2.565 79 S HA 0.631 5.101 4.470 0.000 0.000 0.269 79 S C -1.637 172.948 174.600 -0.026 0.000 1.153 79 S CA -0.626 57.580 58.200 0.010 0.000 0.835 79 S CB 0.955 64.163 63.200 0.013 0.000 1.122 79 S HN 0.679 nan 8.310 nan 0.000 0.462 80 V N 3.636 123.523 119.914 -0.046 0.000 2.408 80 V HA 0.420 4.540 4.120 0.000 0.000 0.267 80 V C 0.209 176.231 176.094 -0.121 0.000 1.047 80 V CA -0.492 61.755 62.300 -0.087 0.000 0.937 80 V CB 0.325 32.087 31.823 -0.102 0.000 0.999 80 V HN 0.823 nan 8.190 nan 0.000 0.472 81 N N 2.507 121.137 118.700 -0.116 0.000 2.518 81 N HA 0.353 5.093 4.740 0.000 0.000 0.284 81 N C 0.579 176.007 175.510 -0.137 0.000 1.230 81 N CA -0.581 52.391 53.050 -0.130 0.000 0.941 81 N CB 1.336 39.805 38.487 -0.030 0.000 1.219 81 N HN 0.471 nan 8.380 nan 0.000 0.560 82 Y N 1.408 121.699 120.300 -0.015 0.000 2.097 82 Y HA -0.229 4.321 4.550 0.000 0.000 0.282 82 Y C 2.228 178.146 175.900 0.030 0.000 1.152 82 Y CA 1.713 59.798 58.100 -0.025 0.000 1.136 82 Y CB -0.519 38.010 38.460 0.114 0.000 0.975 82 Y HN 0.623 nan 8.280 nan 0.000 0.498 83 N N -0.416 118.406 118.700 0.203 0.000 2.258 83 N HA -0.164 4.576 4.740 0.000 0.000 0.187 83 N C 1.448 176.971 175.510 0.023 0.000 1.012 83 N CA 1.754 54.792 53.050 -0.020 0.000 0.870 83 N CB -1.086 37.123 38.487 -0.462 0.000 0.977 83 N HN 0.233 nan 8.380 nan 0.000 0.434 84 S N 0.207 115.902 115.700 -0.009 0.000 2.355 84 S HA -0.001 4.469 4.470 0.000 0.000 0.222 84 S C 2.152 176.714 174.600 -0.064 0.000 1.031 84 S CA 0.901 59.077 58.200 -0.040 0.000 0.993 84 S CB -0.470 62.674 63.200 -0.093 0.000 0.859 84 S HN 0.201 nan 8.310 nan 0.000 0.453 85 V N 0.778 120.619 119.914 -0.122 0.000 2.233 85 V HA -0.225 3.895 4.120 0.000 0.000 0.247 85 V C 2.011 177.969 176.094 -0.226 0.000 1.050 85 V CA 1.765 63.919 62.300 -0.243 0.000 1.010 85 V CB -1.023 30.593 31.823 -0.346 0.000 0.637 85 V HN 0.578 nan 8.190 nan 0.000 0.444 86 W N 0.402 121.683 121.300 -0.031 0.000 2.304 86 W HA -0.244 4.416 4.660 0.000 0.000 0.315 86 W C 2.694 179.216 176.519 0.005 0.000 1.233 86 W CA 1.762 59.103 57.345 -0.006 0.000 1.261 86 W CB -1.159 28.325 29.460 0.040 0.000 1.150 86 W HN 0.169 nan 8.180 nan 0.000 0.494 87 T N -0.024 114.692 114.554 0.270 0.000 2.652 87 T HA -0.293 4.057 4.350 0.000 0.000 0.267 87 T C 1.904 176.538 174.700 -0.111 0.000 1.039 87 T CA 2.342 64.561 62.100 0.199 0.000 1.153 87 T CB -0.973 68.023 68.868 0.213 0.000 0.863 87 T HN 0.290 nan 8.240 nan 0.000 0.428 88 S N 2.097 117.654 115.700 -0.239 0.000 2.423 88 S HA -0.046 4.424 4.470 0.000 0.000 0.231 88 S C 1.939 176.057 174.600 -0.802 0.000 1.014 88 S CA 0.995 58.909 58.200 -0.477 0.000 0.965 88 S CB -0.893 62.133 63.200 -0.291 0.000 0.785 88 S HN 0.776 nan 8.310 nan 0.000 0.495 89 I N -3.975 116.284 120.570 -0.518 0.000 3.928 89 I HA 0.459 4.629 4.170 0.000 0.000 0.335 89 I C -0.402 175.659 176.117 -0.094 0.000 1.325 89 I CA -0.681 60.402 61.300 -0.361 0.000 1.107 89 I CB -0.569 37.297 38.000 -0.224 0.000 1.014 89 I HN 0.028 nan 8.210 nan 0.000 0.400 90 F N 0.788 120.842 119.950 0.174 0.000 3.080 90 F HA -0.217 4.310 4.527 0.000 0.000 0.292 90 F C 0.246 176.164 175.800 0.196 0.000 0.891 90 F CA 0.554 58.669 58.000 0.192 0.000 1.086 90 F CB -2.638 36.460 39.000 0.162 0.000 1.095 90 F HN 0.429 nan 8.300 nan 0.000 0.633 91 E N 0.205 120.620 120.200 0.358 0.000 2.207 91 E HA 0.342 4.692 4.350 0.000 0.000 0.270 91 E C -1.673 175.046 176.600 0.199 0.000 0.927 91 E CA -1.943 54.638 56.400 0.302 0.000 0.799 91 E CB 1.503 31.442 29.700 0.397 0.000 1.172 91 E HN -0.157 nan 8.360 nan 0.000 0.404 92 P HA 0.003 nan 4.420 nan 0.000 0.229 92 P C -0.111 177.253 177.300 0.107 0.000 1.160 92 P CA 0.696 63.829 63.100 0.055 0.000 0.777 92 P CB 0.334 32.020 31.700 -0.024 0.000 0.814 93 V N -2.336 117.658 119.914 0.133 0.000 3.188 93 V HA 0.559 4.679 4.120 0.000 0.000 0.305 93 V C 0.100 176.319 176.094 0.210 0.000 1.232 93 V CA -1.211 61.178 62.300 0.147 0.000 1.043 93 V CB 1.611 33.489 31.823 0.092 0.000 1.068 93 V HN -0.189 nan 8.190 nan 0.000 0.439 94 S N 0.457 116.295 115.700 0.231 0.000 2.558 94 S HA 0.176 4.646 4.470 0.000 0.000 0.287 94 S C 1.510 176.240 174.600 0.215 0.000 1.321 94 S CA 0.766 59.159 58.200 0.321 0.000 1.048 94 S CB 0.661 64.021 63.200 0.266 0.000 0.844 94 S HN 2.084 nan 8.310 nan 0.000 0.512 95 T N 2.218 116.886 114.554 0.190 0.000 3.088 95 T HA 0.083 4.433 4.350 0.000 0.000 0.259 95 T C 1.279 175.859 174.700 -0.200 0.000 1.122 95 T CA 0.479 62.515 62.100 -0.106 0.000 1.095 95 T CB -0.504 68.230 68.868 -0.222 0.000 0.930 95 T HN 0.585 nan 8.240 nan 0.000 0.508 96 F N 1.897 121.838 119.950 -0.014 0.000 2.451 96 F HA 0.299 4.826 4.527 0.000 0.000 0.299 96 F C 2.636 178.410 175.800 -0.042 0.000 1.101 96 F CA 0.306 58.277 58.000 -0.048 0.000 1.436 96 F CB -0.544 38.444 39.000 -0.021 0.000 1.074 96 F HN 0.281 nan 8.300 nan 0.000 0.553 97 A N 0.394 123.298 122.820 0.139 0.000 1.835 97 A HA -0.220 4.100 4.320 0.000 0.000 0.215 97 A C 2.065 179.676 177.584 0.044 0.000 1.199 97 A CA 1.539 53.624 52.037 0.080 0.000 0.615 97 A CB -1.380 17.667 19.000 0.078 0.000 0.838 97 A HN 0.378 nan 8.150 nan 0.000 0.444 98 F N 0.232 120.122 119.950 -0.100 0.000 2.095 98 F HA -0.186 4.341 4.527 0.000 0.000 0.298 98 F C 1.822 177.563 175.800 -0.098 0.000 1.104 98 F CA 1.820 59.744 58.000 -0.127 0.000 1.232 98 F CB -0.348 38.514 39.000 -0.231 0.000 0.987 98 F HN 0.134 nan 8.300 nan 0.000 0.475 99 L N 1.296 122.477 121.223 -0.069 0.000 2.129 99 L HA -0.176 4.164 4.340 0.000 0.000 0.212 99 L C 2.800 179.612 176.870 -0.097 0.000 1.087 99 L CA 2.382 57.157 54.840 -0.108 0.000 0.757 99 L CB -1.755 40.194 42.059 -0.184 0.000 0.896 99 L HN 0.433 nan 8.230 nan 0.000 0.434 100 E N -0.369 119.782 120.200 -0.082 0.000 2.158 100 E HA -0.105 4.245 4.350 0.000 0.000 0.191 100 E C 2.477 179.007 176.600 -0.116 0.000 0.982 100 E CA 1.321 57.684 56.400 -0.063 0.000 0.823 100 E CB -0.834 28.854 29.700 -0.021 0.000 0.766 100 E HN 0.550 nan 8.360 nan 0.000 0.468 101 R N -0.573 119.813 120.500 -0.191 0.000 2.115 101 R HA 0.034 4.375 4.340 0.000 0.000 0.226 101 R C 2.210 178.358 176.300 -0.253 0.000 1.100 101 R CA 1.540 57.511 56.100 -0.214 0.000 0.980 101 R CB -1.328 28.833 30.300 -0.232 0.000 0.875 101 R HN 0.658 nan 8.270 nan 0.000 0.445 102 Y N 0.982 120.937 120.300 -0.574 0.000 2.220 102 Y HA 0.104 4.654 4.550 0.000 0.000 0.291 102 Y C 2.654 178.419 175.900 -0.225 0.000 1.129 102 Y CA 1.341 59.135 58.100 -0.510 0.000 1.161 102 Y CB -0.587 37.452 38.460 -0.701 0.000 0.997 102 Y HN 0.247 nan 8.280 nan 0.000 0.522 103 G N -0.313 108.376 108.800 -0.184 0.000 2.598 103 G HA2 -0.165 3.795 3.960 0.000 0.000 0.215 103 G HA3 -0.165 3.795 3.960 0.000 0.000 0.215 103 G C 1.582 176.389 174.900 -0.156 0.000 1.131 103 G CA 0.337 45.331 45.100 -0.177 0.000 0.785 103 G HN 0.362 nan 8.290 nan 0.000 0.539 104 K N -0.599 119.714 120.400 -0.146 0.000 2.365 104 K HA 0.238 4.558 4.320 0.000 0.000 0.197 104 K C 2.087 178.620 176.600 -0.112 0.000 1.042 104 K CA -0.052 56.171 56.287 -0.107 0.000 0.987 104 K CB 0.051 32.498 32.500 -0.088 0.000 0.779 104 K HN 0.307 nan 8.250 nan 0.000 0.484 105 L N 0.750 121.880 121.223 -0.156 0.000 2.013 105 L HA -0.036 4.304 4.340 0.000 0.000 0.204 105 L C 0.941 177.739 176.870 -0.119 0.000 1.081 105 L CA 1.242 56.001 54.840 -0.134 0.000 0.751 105 L CB -0.118 41.847 42.059 -0.156 0.000 0.901 105 L HN 0.078 nan 8.230 nan 0.000 0.440 106 S N -1.075 114.530 115.700 -0.158 0.000 2.621 106 S HA 0.475 4.945 4.470 0.000 0.000 0.302 106 S C -1.887 172.656 174.600 -0.094 0.000 1.093 106 S CA -1.429 56.706 58.200 -0.108 0.000 1.017 106 S CB 0.603 63.744 63.200 -0.098 0.000 1.077 106 S HN 0.103 nan 8.310 nan 0.000 0.517 107 P HA 0.010 nan 4.420 nan 0.000 0.229 107 P C 0.754 178.036 177.300 -0.029 0.000 1.160 107 P CA 0.590 63.665 63.100 -0.041 0.000 0.777 107 P CB -0.211 31.474 31.700 -0.027 0.000 0.814 108 L N -1.921 119.286 121.223 -0.026 0.000 2.529 108 L HA 0.219 4.559 4.340 0.000 0.000 0.223 108 L C 2.009 178.909 176.870 0.049 0.000 1.113 108 L CA 1.290 56.135 54.840 0.008 0.000 0.861 108 L CB -2.293 39.779 42.059 0.023 0.000 1.012 108 L HN -0.134 nan 8.230 nan 0.000 0.461 109 T N -4.239 110.282 114.554 -0.055 0.000 3.051 109 T HA 0.145 4.495 4.350 0.000 0.000 0.255 109 T C 2.009 176.685 174.700 -0.040 0.000 1.085 109 T CA 0.833 62.847 62.100 -0.143 0.000 1.109 109 T CB -0.315 68.056 68.868 -0.828 0.000 0.921 109 T HN 0.335 nan 8.240 nan 0.000 0.488 110 K N 2.032 122.400 120.400 -0.054 0.000 2.280 110 K HA -0.009 4.311 4.320 0.000 0.000 0.202 110 K C 2.378 178.990 176.600 0.020 0.000 1.047 110 K CA 1.215 57.487 56.287 -0.025 0.000 0.942 110 K CB -0.931 31.548 32.500 -0.035 0.000 0.739 110 K HN 0.655 nan 8.250 nan 0.000 0.457 111 R N -0.305 120.217 120.500 0.036 0.000 2.096 111 R HA -0.075 4.265 4.340 0.000 0.000 0.235 111 R C 2.031 178.370 176.300 0.065 0.000 1.127 111 R CA 1.454 57.584 56.100 0.050 0.000 0.968 111 R CB -0.289 30.009 30.300 -0.003 0.000 0.861 111 R HN 0.649 nan 8.270 nan 0.000 0.440 112 H N -0.297 118.874 119.070 0.168 0.000 2.559 112 H HA -0.019 4.537 4.556 0.000 0.000 0.273 112 H C 0.017 175.288 175.328 -0.096 0.000 1.000 112 H CA 0.591 56.662 56.048 0.038 0.000 1.195 112 H CB -0.045 29.837 29.762 0.200 0.000 1.368 112 H HN 0.116 nan 8.280 nan 0.000 0.592 113 D N 1.044 121.462 120.400 0.030 0.000 2.524 113 D HA 0.246 4.886 4.640 0.000 0.000 0.222 113 D C -0.474 175.784 176.300 -0.071 0.000 1.142 113 D CA -0.138 53.850 54.000 -0.020 0.000 0.973 113 D CB -0.321 40.475 40.800 -0.006 0.000 1.025 113 D HN 0.083 nan 8.370 nan 0.000 0.519 114 L N 3.113 124.247 121.223 -0.148 0.000 2.279 114 L HA 0.508 4.848 4.340 0.000 0.000 0.262 114 L C -1.405 175.390 176.870 -0.126 0.000 1.019 114 L CA -2.277 52.396 54.840 -0.277 0.000 0.823 114 L CB 1.804 43.418 42.059 -0.741 0.000 1.358 114 L HN 0.054 nan 8.230 nan 0.000 0.432 115 P HA -0.078 nan 4.420 nan 0.000 0.228 115 P C -1.294 176.120 177.300 0.189 0.000 1.151 115 P CA 1.112 64.204 63.100 -0.013 0.000 0.770 115 P CB -0.100 31.601 31.700 0.002 0.000 0.786 116 Y N -3.590 116.909 120.300 0.330 0.000 2.545 116 Y HA 0.587 5.137 4.550 0.000 0.000 0.348 116 Y C -0.449 175.696 175.900 0.409 0.000 1.002 116 Y CA -1.788 56.590 58.100 0.463 0.000 1.039 116 Y CB 0.816 39.444 38.460 0.278 0.000 1.271 116 Y HN -0.170 nan 8.280 nan 0.000 0.467 117 H N 3.870 123.153 119.070 0.354 0.000 2.685 117 H HA 0.497 5.053 4.556 0.000 0.000 0.307 117 H C -1.251 174.102 175.328 0.042 0.000 1.017 117 H CA -0.917 55.078 56.048 -0.088 0.000 1.237 117 H CB 0.787 30.217 29.762 -0.553 0.000 1.409 117 H HN 0.804 nan 8.280 nan 0.000 0.488 118 I N 7.918 128.537 120.570 0.082 0.000 2.436 118 I HA 0.051 4.221 4.170 0.000 0.000 0.289 118 I C 0.805 176.763 176.117 -0.265 0.000 1.083 118 I CA 0.027 61.322 61.300 -0.010 0.000 1.372 118 I CB 0.152 38.244 38.000 0.154 0.000 1.408 118 I HN 0.469 nan 8.210 nan 0.000 0.516 119 I N 3.183 123.551 120.570 -0.336 0.000 3.204 119 I HA 1.016 5.186 4.170 0.000 0.000 0.313 119 I C 0.399 176.333 176.117 -0.305 0.000 1.082 119 I CA -0.749 60.291 61.300 -0.434 0.000 1.033 119 I CB 1.656 39.414 38.000 -0.404 0.000 1.304 119 I HN 0.666 nan 8.210 nan 0.000 0.536 120 G N 1.121 109.729 108.800 -0.320 0.000 3.055 120 G HA2 -0.029 3.931 3.960 0.000 0.000 0.685 120 G HA3 -0.029 3.931 3.960 0.000 0.000 0.685 120 G C -0.368 174.185 174.900 -0.578 0.000 1.212 120 G CA -0.178 44.732 45.100 -0.317 0.000 0.822 120 G HN 0.754 nan 8.290 nan 0.000 0.610 121 S N 0.967 116.448 115.700 -0.364 0.000 2.701 121 S HA 0.325 4.795 4.470 0.000 0.000 0.242 121 S C 0.025 174.698 174.600 0.123 0.000 1.025 121 S CA -0.086 57.932 58.200 -0.303 0.000 1.016 121 S CB 0.492 63.634 63.200 -0.097 0.000 0.977 121 S HN 0.654 nan 8.310 nan 0.000 0.546 122 D N 1.062 121.537 120.400 0.125 0.000 2.419 122 D HA 0.660 5.300 4.640 0.000 0.000 0.234 122 D C -1.004 175.466 176.300 0.284 0.000 1.014 122 D CA -0.330 53.808 54.000 0.229 0.000 0.919 122 D CB 2.352 43.216 40.800 0.107 0.000 1.366 122 D HN 0.106 nan 8.370 nan 0.000 0.490 123 L N 0.436 121.796 121.223 0.229 0.000 2.611 123 L HA 0.654 4.994 4.340 0.000 0.000 0.260 123 L C -2.047 174.883 176.870 0.099 0.000 0.924 123 L CA -0.306 54.644 54.840 0.182 0.000 0.901 123 L CB 1.570 43.755 42.059 0.210 0.000 1.369 123 L HN 0.514 nan 8.230 nan 0.000 0.415 124 A N 3.233 126.116 122.820 0.105 0.000 2.398 124 A HA 1.007 5.328 4.320 0.000 0.000 0.301 124 A C -0.297 177.348 177.584 0.101 0.000 1.041 124 A CA 0.285 52.419 52.037 0.162 0.000 0.711 124 A CB 1.685 20.851 19.000 0.277 0.000 1.240 124 A HN 1.224 nan 8.150 nan 0.000 0.420 125 G N -0.737 108.119 108.800 0.094 0.000 2.393 125 G HA2 0.630 4.590 3.960 0.000 0.000 0.264 125 G HA3 0.630 4.590 3.960 0.000 0.000 0.264 125 G C -1.342 173.533 174.900 -0.042 0.000 1.221 125 G CA 0.345 45.343 45.100 -0.170 0.000 0.912 125 G HN 2.146 nan 8.290 nan 0.000 0.483 126 V N -0.050 119.774 119.914 -0.150 0.000 2.760 126 V HA 0.719 4.839 4.120 0.000 0.000 0.309 126 V C -0.229 175.749 176.094 -0.194 0.000 1.077 126 V CA -0.770 61.442 62.300 -0.146 0.000 0.910 126 V CB 1.555 33.277 31.823 -0.168 0.000 1.008 126 V HN 1.029 nan 8.190 nan 0.000 0.424 127 V N 7.370 127.160 119.914 -0.207 0.000 2.599 127 V HA 0.078 4.198 4.120 0.000 0.000 0.300 127 V C 1.114 177.121 176.094 -0.144 0.000 1.034 127 V CA 0.716 62.918 62.300 -0.165 0.000 1.115 127 V CB 0.625 32.383 31.823 -0.108 0.000 0.934 127 V HN 0.923 nan 8.190 nan 0.000 0.485 128 L N 4.124 125.303 121.223 -0.074 0.000 2.347 128 L HA 0.328 4.668 4.340 0.000 0.000 0.196 128 L C 0.962 177.840 176.870 0.014 0.000 1.072 128 L CA 0.564 55.405 54.840 0.002 0.000 0.817 128 L CB 0.132 42.191 42.059 -0.001 0.000 1.029 128 L HN 0.519 nan 8.230 nan 0.000 0.478 129 R N -0.087 120.405 120.500 -0.014 0.000 2.771 129 R HA 0.480 4.820 4.340 0.000 0.000 0.274 129 R C -0.940 175.355 176.300 -0.009 0.000 0.987 129 R CA -0.346 55.752 56.100 -0.003 0.000 0.908 129 R CB 1.966 32.260 30.300 -0.010 0.000 1.213 129 R HN 0.034 nan 8.270 nan 0.000 0.468 130 T N -1.881 112.679 114.554 0.011 0.000 2.863 130 T HA 0.668 5.018 4.350 0.000 0.000 0.285 130 T C 0.424 175.131 174.700 0.013 0.000 1.009 130 T CA -0.801 61.309 62.100 0.017 0.000 0.989 130 T CB 2.317 71.216 68.868 0.052 0.000 1.004 130 T HN 0.574 nan 8.240 nan 0.000 0.455 131 G N 1.482 110.287 108.800 0.008 0.000 2.557 131 G HA2 0.630 4.590 3.960 0.000 0.000 0.292 131 G HA3 0.630 4.590 3.960 0.000 0.000 0.292 131 G C -2.681 172.229 174.900 0.016 0.000 1.237 131 G CA -1.840 43.264 45.100 0.007 0.000 0.978 131 G HN 0.649 nan 8.290 nan 0.000 0.498 132 P HA 0.206 nan 4.420 nan 0.000 0.265 132 P C 0.813 178.126 177.300 0.022 0.000 1.187 132 P CA 1.525 64.635 63.100 0.016 0.000 0.766 132 P CB 0.819 32.527 31.700 0.013 0.000 0.820 133 G N 0.504 109.318 108.800 0.022 0.000 2.157 133 G HA2 -0.168 3.792 3.960 0.000 0.000 0.248 133 G HA3 -0.168 3.792 3.960 0.000 0.000 0.248 133 G C -0.171 174.748 174.900 0.032 0.000 0.979 133 G CA -0.210 44.905 45.100 0.025 0.000 0.650 133 G HN 0.552 nan 8.290 nan 0.000 0.529 134 V N 0.234 120.170 119.914 0.037 0.000 2.487 134 V HA 0.523 4.643 4.120 0.000 0.000 0.298 134 V C 0.557 176.676 176.094 0.041 0.000 1.028 134 V CA 0.027 62.359 62.300 0.053 0.000 0.860 134 V CB 1.657 33.528 31.823 0.079 0.000 0.991 134 V HN 0.345 nan 8.190 nan 0.000 0.427 135 N N 2.964 121.676 118.700 0.020 0.000 2.360 135 N HA 0.168 4.908 4.740 0.000 0.000 0.211 135 N C 1.747 177.221 175.510 -0.059 0.000 1.147 135 N CA 0.532 53.576 53.050 -0.010 0.000 0.866 135 N CB 0.341 38.814 38.487 -0.024 0.000 1.206 135 N HN 0.662 nan 8.380 nan 0.000 0.478 136 A N 0.237 122.987 122.820 -0.115 0.000 2.019 136 A HA -0.012 4.308 4.320 0.000 0.000 0.219 136 A C -0.240 177.014 177.584 -0.550 0.000 1.164 136 A CA 0.898 52.720 52.037 -0.358 0.000 0.644 136 A CB -0.336 18.402 19.000 -0.438 0.000 0.805 136 A HN 0.361 nan 8.150 nan 0.000 0.449 137 W N -0.625 120.678 121.300 0.006 0.000 2.656 137 W HA 0.579 5.239 4.660 0.000 0.000 0.327 137 W C -0.410 176.099 176.519 -0.016 0.000 1.041 137 W CA -0.779 56.563 57.345 -0.004 0.000 1.229 137 W CB 1.223 30.679 29.460 -0.006 0.000 1.397 137 W HN -0.033 nan 8.180 nan 0.000 0.479 138 Q N 2.514 122.448 119.800 0.223 0.000 2.301 138 Q HA 0.420 4.760 4.340 0.000 0.000 0.267 138 Q C -2.348 173.692 176.000 0.068 0.000 1.035 138 Q CA -2.645 53.225 55.803 0.111 0.000 0.856 138 Q CB 1.250 30.029 28.738 0.069 0.000 1.337 138 Q HN 0.061 nan 8.270 nan 0.000 0.450 139 P HA 0.059 nan 4.420 nan 0.000 0.260 139 P C 0.492 177.714 177.300 -0.130 0.000 1.185 139 P CA 1.144 64.239 63.100 -0.009 0.000 0.763 139 P CB 0.203 31.953 31.700 0.084 0.000 0.776 140 G N 2.408 110.928 108.800 -0.467 0.000 2.231 140 G HA2 -0.159 3.801 3.960 0.000 0.000 0.206 140 G HA3 -0.159 3.801 3.960 0.000 0.000 0.206 140 G C -0.157 174.487 174.900 -0.427 0.000 0.996 140 G CA -0.534 44.004 45.100 -0.936 0.000 0.645 140 G HN 0.456 nan 8.290 nan 0.000 0.498 141 D N 1.960 122.264 120.400 -0.161 0.000 2.425 141 D HA 0.340 4.980 4.640 0.000 0.000 0.247 141 D C 0.617 176.902 176.300 -0.025 0.000 1.147 141 D CA 0.393 54.401 54.000 0.014 0.000 0.879 141 D CB 0.671 41.612 40.800 0.235 0.000 1.179 141 D HN 0.508 nan 8.370 nan 0.000 0.456 142 E N 1.066 121.294 120.200 0.047 0.000 2.217 142 E HA 0.276 4.626 4.350 0.000 0.000 0.279 142 E C -0.126 176.502 176.600 0.047 0.000 1.068 142 E CA -0.454 56.004 56.400 0.097 0.000 0.882 142 E CB 0.984 30.750 29.700 0.109 0.000 1.039 142 E HN 0.217 nan 8.360 nan 0.000 0.418 143 V N 0.222 120.136 119.914 -0.000 0.000 2.914 143 V HA 0.698 4.818 4.120 0.000 0.000 0.314 143 V C -0.127 175.938 176.094 -0.049 0.000 1.084 143 V CA -1.112 61.108 62.300 -0.133 0.000 0.963 143 V CB 1.637 33.232 31.823 -0.380 0.000 1.025 143 V HN 0.375 nan 8.190 nan 0.000 0.432 144 V N 0.179 120.050 119.914 -0.072 0.000 2.604 144 V HA 1.022 5.142 4.120 0.000 0.000 0.305 144 V C 0.280 176.327 176.094 -0.079 0.000 1.043 144 V CA -0.280 62.000 62.300 -0.034 0.000 0.888 144 V CB 0.963 32.790 31.823 0.008 0.000 0.995 144 V HN 1.706 nan 8.190 nan 0.000 0.429 145 A N 3.356 126.122 122.820 -0.091 0.000 2.295 145 A HA 0.852 5.172 4.320 0.000 0.000 0.318 145 A C -0.223 177.359 177.584 -0.003 0.000 1.134 145 A CA -0.348 51.591 52.037 -0.164 0.000 0.827 145 A CB 0.483 19.221 19.000 -0.437 0.000 1.136 145 A HN 1.554 nan 8.150 nan 0.000 0.493 146 H N -2.078 116.939 119.070 -0.089 0.000 2.595 146 H HA 0.482 5.038 4.556 0.000 0.000 0.346 146 H C 0.441 175.756 175.328 -0.022 0.000 1.181 146 H CA -0.341 55.704 56.048 -0.005 0.000 1.242 146 H CB 1.187 30.968 29.762 0.032 0.000 1.652 146 H HN 0.652 nan 8.280 nan 0.000 0.548 147 C N 2.113 121.386 119.300 -0.044 0.000 2.688 147 C HA 0.417 4.877 4.460 0.000 0.000 0.297 147 C C 0.298 175.185 174.990 -0.172 0.000 1.308 147 C CA -0.817 58.227 59.018 0.042 0.000 1.726 147 C CB -1.915 25.931 27.740 0.177 0.000 1.982 147 C HN 0.652 nan 8.230 nan 0.000 0.604 148 L N 2.126 123.158 121.223 -0.317 0.000 2.319 148 L HA 0.518 4.858 4.340 0.000 0.000 0.280 148 L C 0.092 176.829 176.870 -0.222 0.000 1.099 148 L CA 0.461 55.178 54.840 -0.206 0.000 0.828 148 L CB 1.181 43.287 42.059 0.077 0.000 1.150 148 L HN 0.266 nan 8.230 nan 0.000 0.442 149 S N 4.991 120.608 115.700 -0.137 0.000 2.667 149 S HA 0.695 5.165 4.470 0.000 0.000 0.304 149 S C -1.074 173.496 174.600 -0.050 0.000 1.135 149 S CA -0.541 57.603 58.200 -0.093 0.000 1.125 149 S CB 0.301 63.474 63.200 -0.045 0.000 0.996 149 S HN 0.633 nan 8.310 nan 0.000 0.474 150 V N 2.764 122.659 119.914 -0.032 0.000 2.709 150 V HA 0.700 4.820 4.120 0.000 0.000 0.308 150 V C 0.413 176.521 176.094 0.023 0.000 1.062 150 V CA -0.732 61.570 62.300 0.004 0.000 0.901 150 V CB 1.928 33.754 31.823 0.005 0.000 1.003 150 V HN 0.601 nan 8.190 nan 0.000 0.425 151 E N 2.516 122.748 120.200 0.054 0.000 2.385 151 E HA 0.220 4.570 4.350 0.000 0.000 0.194 151 E C 1.272 177.915 176.600 0.070 0.000 1.013 151 E CA 0.383 56.823 56.400 0.067 0.000 0.866 151 E CB 0.045 29.799 29.700 0.089 0.000 0.832 151 E HN 0.807 nan 8.360 nan 0.000 0.500 152 L N 0.854 122.119 121.223 0.070 0.000 3.976 152 L HA -0.308 4.032 4.340 0.000 0.000 0.418 152 L C 1.244 178.247 176.870 0.222 0.000 1.177 152 L CA 0.540 55.441 54.840 0.101 0.000 0.968 152 L CB -1.372 40.679 42.059 -0.013 0.000 1.933 152 L HN 0.181 nan 8.230 nan 0.000 0.976 153 E N -0.429 119.858 120.200 0.145 0.000 2.152 153 E HA -0.064 4.286 4.350 0.000 0.000 0.192 153 E C 1.303 177.966 176.600 0.105 0.000 0.983 153 E CA 0.903 57.373 56.400 0.117 0.000 0.818 153 E CB 0.164 29.910 29.700 0.077 0.000 0.758 153 E HN 0.474 nan 8.360 nan 0.000 0.467 154 S N 0.571 116.342 115.700 0.118 0.000 2.584 154 S HA 0.092 4.562 4.470 0.000 0.000 0.273 154 S C -1.974 172.699 174.600 0.122 0.000 1.311 154 S CA -1.545 56.710 58.200 0.091 0.000 1.034 154 S CB 1.033 64.284 63.200 0.086 0.000 0.939 154 S HN -0.214 nan 8.310 nan 0.000 0.513 155 P HA 0.041 nan 4.420 nan 0.000 0.230 155 P C 0.430 177.810 177.300 0.134 0.000 1.158 155 P CA 0.547 63.636 63.100 -0.019 0.000 0.769 155 P CB 0.074 31.741 31.700 -0.055 0.000 0.807 156 D N -0.485 119.994 120.400 0.130 0.000 2.144 156 D HA -0.084 4.556 4.640 0.000 0.000 0.199 156 D C 2.013 178.390 176.300 0.128 0.000 0.984 156 D CA 1.515 55.580 54.000 0.108 0.000 0.834 156 D CB -0.849 39.999 40.800 0.080 0.000 0.955 156 D HN 0.177 nan 8.370 nan 0.000 0.465 157 G N -1.210 107.687 108.800 0.162 0.000 3.189 157 G HA2 -0.070 3.890 3.960 0.000 0.000 0.225 157 G HA3 -0.070 3.890 3.960 0.000 0.000 0.225 157 G C 0.845 175.773 174.900 0.047 0.000 1.159 157 G CA -0.256 44.898 45.100 0.089 0.000 0.763 157 G HN 0.385 nan 8.290 nan 0.000 0.549 158 H N -0.295 118.799 119.070 0.040 0.000 2.543 158 H HA 0.047 4.603 4.556 0.000 0.000 0.269 158 H C 0.641 175.988 175.328 0.033 0.000 1.005 158 H CA 0.604 56.674 56.048 0.037 0.000 1.146 158 H CB 0.807 30.587 29.762 0.031 0.000 1.353 158 H HN 0.311 nan 8.280 nan 0.000 0.595 159 D N 0.115 120.584 120.400 0.115 0.000 2.503 159 D HA 0.038 4.678 4.640 0.000 0.000 0.218 159 D C -0.888 175.444 176.300 0.053 0.000 1.183 159 D CA 0.063 54.107 54.000 0.073 0.000 0.827 159 D CB 0.741 41.580 40.800 0.066 0.000 1.034 159 D HN 0.196 nan 8.370 nan 0.000 0.510 160 D N -1.679 118.750 120.400 0.049 0.000 2.211 160 D HA -0.030 4.610 4.640 0.000 0.000 0.130 160 D C 0.675 177.002 176.300 0.045 0.000 1.065 160 D CA -0.071 53.957 54.000 0.047 0.000 1.156 160 D CB 0.129 40.960 40.800 0.051 0.000 2.851 160 D HN -0.208 nan 8.370 nan 0.000 0.616 161 T N 2.830 117.406 114.554 0.036 0.000 2.778 161 T HA -0.155 4.195 4.350 0.000 0.000 0.269 161 T C 1.963 176.695 174.700 0.054 0.000 1.050 161 T CA 0.983 63.099 62.100 0.027 0.000 1.137 161 T CB -0.111 68.779 68.868 0.037 0.000 0.860 161 T HN 0.436 nan 8.240 nan 0.000 0.468 162 M N 0.445 120.091 119.600 0.076 0.000 2.346 162 M HA 0.037 4.517 4.480 0.000 0.000 0.263 162 M C 1.431 177.788 176.300 0.095 0.000 1.064 162 M CA 0.888 56.248 55.300 0.100 0.000 1.083 162 M CB -1.073 31.603 32.600 0.126 0.000 1.399 162 M HN 0.201 nan 8.290 nan 0.000 0.435 163 L N 0.114 121.383 121.223 0.077 0.000 2.650 163 L HA 0.041 4.381 4.340 0.000 0.000 0.235 163 L C 0.856 177.768 176.870 0.071 0.000 1.149 163 L CA 0.198 55.081 54.840 0.072 0.000 0.887 163 L CB -1.098 41.000 42.059 0.065 0.000 1.021 163 L HN 0.187 nan 8.230 nan 0.000 0.441 164 D N 0.354 120.796 120.400 0.069 0.000 2.458 164 D HA -0.023 4.617 4.640 0.000 0.000 0.243 164 D C -1.514 174.826 176.300 0.066 0.000 1.146 164 D CA -1.046 52.995 54.000 0.070 0.000 0.877 164 D CB 1.864 42.698 40.800 0.057 0.000 1.176 164 D HN 0.035 nan 8.370 nan 0.000 0.461 165 P HA -0.033 nan 4.420 nan 0.000 0.221 165 P C 0.123 177.461 177.300 0.063 0.000 1.150 165 P CA 0.840 63.976 63.100 0.059 0.000 0.800 165 P CB 0.334 32.069 31.700 0.058 0.000 0.787 166 E N 0.070 120.312 120.200 0.071 0.000 2.511 166 E HA 0.066 4.416 4.350 0.000 0.000 0.214 166 E C 0.038 176.671 176.600 0.055 0.000 1.062 166 E CA -0.118 56.332 56.400 0.083 0.000 1.213 166 E CB -0.354 29.415 29.700 0.115 0.000 1.214 166 E HN 0.525 nan 8.360 nan 0.000 0.441 167 Q N 0.953 120.774 119.800 0.035 0.000 2.271 167 Q HA 0.204 4.544 4.340 0.000 0.000 0.273 167 Q C -0.051 175.917 176.000 -0.053 0.000 1.051 167 Q CA 0.105 55.911 55.803 0.006 0.000 0.901 167 Q CB 0.747 29.506 28.738 0.035 0.000 1.174 167 Q HN -0.193 nan 8.270 nan 0.000 0.385 168 R N 2.720 123.157 120.500 -0.106 0.000 2.832 168 R HA 0.545 4.885 4.340 0.000 0.000 0.271 168 R C -0.522 175.666 176.300 -0.186 0.000 0.996 168 R CA -1.157 54.819 56.100 -0.206 0.000 0.977 168 R CB 1.086 31.204 30.300 -0.303 0.000 1.168 168 R HN 0.687 nan 8.270 nan 0.000 0.482 169 I N 1.604 122.070 120.570 -0.173 0.000 2.321 169 I HA 0.134 4.304 4.170 0.000 0.000 0.291 169 I C 0.118 176.224 176.117 -0.018 0.000 0.998 169 I CA -1.323 59.889 61.300 -0.146 0.000 1.227 169 I CB 0.695 38.632 38.000 -0.106 0.000 1.368 169 I HN 0.547 nan 8.210 nan 0.000 0.466 170 W N 7.373 128.573 121.300 -0.167 0.000 2.264 170 W HA 0.438 5.098 4.660 0.000 0.000 0.331 170 W C 1.201 177.721 176.519 0.002 0.000 1.364 170 W CA 1.262 58.552 57.345 -0.092 0.000 1.253 170 W CB 0.647 30.033 29.460 -0.124 0.000 1.215 170 W HN 0.881 nan 8.180 nan 0.000 0.561 171 G N 3.749 112.146 108.800 -0.671 0.000 2.253 171 G HA2 -0.433 3.527 3.960 0.000 0.000 0.251 171 G HA3 -0.433 3.527 3.960 0.000 0.000 0.251 171 G C 0.441 175.276 174.900 -0.108 0.000 0.998 171 G CA 0.589 45.307 45.100 -0.636 0.000 0.621 171 G HN 0.845 nan 8.290 nan 0.000 0.524 172 F N 0.893 120.741 119.950 -0.169 0.000 2.479 172 F HA 0.472 4.999 4.527 0.000 0.000 0.280 172 F C 1.903 177.648 175.800 -0.093 0.000 0.982 172 F CA 1.414 59.382 58.000 -0.053 0.000 1.276 172 F CB 0.208 39.160 39.000 -0.080 0.000 1.137 172 F HN 0.134 nan 8.300 nan 0.000 0.660 173 E N 0.183 120.118 120.200 -0.441 0.000 2.465 173 E HA 0.199 4.549 4.350 0.000 0.000 0.195 173 E C -0.625 175.722 176.600 -0.421 0.000 1.028 173 E CA -0.007 55.980 56.400 -0.687 0.000 0.899 173 E CB 0.477 29.569 29.700 -1.014 0.000 1.032 173 E HN 0.177 nan 8.360 nan 0.000 0.468 174 T N -0.307 114.098 114.554 -0.248 0.000 2.916 174 T HA 0.257 4.607 4.350 0.000 0.000 0.292 174 T C -0.288 174.420 174.700 0.013 0.000 1.055 174 T CA -0.895 61.117 62.100 -0.147 0.000 1.009 174 T CB 1.948 70.838 68.868 0.037 0.000 1.118 174 T HN -0.079 nan 8.240 nan 0.000 0.497 175 N N -0.015 118.793 118.700 0.181 0.000 2.431 175 N HA 0.367 5.107 4.740 0.000 0.000 0.289 175 N C -0.349 175.207 175.510 0.077 0.000 1.277 175 N CA -0.931 52.093 53.050 -0.044 0.000 0.972 175 N CB -0.083 38.029 38.487 -0.625 0.000 1.143 175 N HN 0.664 nan 8.380 nan 0.000 0.578 176 F N -1.986 118.141 119.950 0.296 0.000 2.866 176 F HA -0.143 4.384 4.527 0.000 0.000 0.254 176 F C 1.237 177.191 175.800 0.257 0.000 1.009 176 F CA 0.488 58.672 58.000 0.306 0.000 0.907 176 F CB -2.224 36.971 39.000 0.326 0.000 0.859 176 F HN 0.368 nan 8.300 nan 0.000 0.842 177 G N 0.590 109.442 108.800 0.088 0.000 2.516 177 G HA2 0.437 4.398 3.960 0.000 0.000 0.276 177 G HA3 0.437 4.398 3.960 0.000 0.000 0.276 177 G C 1.089 175.941 174.900 -0.079 0.000 1.390 177 G CA -0.246 44.657 45.100 -0.328 0.000 1.050 177 G HN 0.618 nan 8.290 nan 0.000 0.519 178 G N -1.032 107.580 108.800 -0.314 0.000 2.403 178 G HA2 -0.015 3.945 3.960 0.000 0.000 0.216 178 G HA3 -0.015 3.945 3.960 0.000 0.000 0.216 178 G C 0.992 175.927 174.900 0.058 0.000 1.154 178 G CA -0.103 45.028 45.100 0.051 0.000 0.784 178 G HN 0.386 nan 8.290 nan 0.000 0.538 179 L N 1.683 122.896 121.223 -0.016 0.000 2.388 179 L HA 0.518 4.858 4.340 0.000 0.000 0.252 179 L C 0.467 177.375 176.870 0.064 0.000 1.357 179 L CA -0.221 54.624 54.840 0.009 0.000 1.214 179 L CB -0.552 41.485 42.059 -0.036 0.000 1.392 179 L HN 0.283 nan 8.230 nan 0.000 0.432 180 A N 1.003 123.888 122.820 0.109 0.000 2.540 180 A HA 0.391 4.711 4.320 0.000 0.000 0.291 180 A C 0.330 177.998 177.584 0.141 0.000 1.083 180 A CA -0.628 51.523 52.037 0.190 0.000 0.650 180 A CB 0.828 20.055 19.000 0.377 0.000 1.292 180 A HN 0.394 nan 8.150 nan 0.000 0.435 181 E N -0.527 119.787 120.200 0.190 0.000 2.158 181 E HA 0.099 4.449 4.350 0.000 0.000 0.191 181 E C -0.230 176.316 176.600 -0.090 0.000 0.982 181 E CA 1.069 57.505 56.400 0.060 0.000 0.823 181 E CB 0.063 29.830 29.700 0.112 0.000 0.766 181 E HN 0.533 nan 8.360 nan 0.000 0.468 182 I N 0.025 120.421 120.570 -0.290 0.000 2.647 182 I HA 0.447 4.617 4.170 0.000 0.000 0.295 182 I C -0.791 175.135 176.117 -0.318 0.000 1.078 182 I CA -0.937 60.082 61.300 -0.468 0.000 1.048 182 I CB 2.190 39.707 38.000 -0.805 0.000 1.239 182 I HN -0.142 nan 8.210 nan 0.000 0.421 183 A N 5.066 127.823 122.820 -0.104 0.000 2.413 183 A HA 0.859 5.179 4.320 0.000 0.000 0.307 183 A C -1.519 176.101 177.584 0.059 0.000 1.087 183 A CA -0.556 51.556 52.037 0.126 0.000 0.750 183 A CB 1.751 20.953 19.000 0.338 0.000 1.296 183 A HN 0.632 nan 8.150 nan 0.000 0.423 184 L N 2.547 123.887 121.223 0.195 0.000 2.287 184 L HA 0.728 5.068 4.340 0.000 0.000 0.287 184 L C -0.575 176.354 176.870 0.097 0.000 1.022 184 L CA -0.228 54.655 54.840 0.071 0.000 0.814 184 L CB 1.437 43.470 42.059 -0.043 0.000 1.217 184 L HN 0.774 nan 8.230 nan 0.000 0.420 185 V N 1.424 121.250 119.914 -0.147 0.000 3.040 185 V HA 0.590 4.710 4.120 0.000 0.000 0.312 185 V C -0.269 175.676 176.094 -0.249 0.000 1.115 185 V CA -1.287 60.783 62.300 -0.384 0.000 0.998 185 V CB 1.588 32.974 31.823 -0.728 0.000 1.042 185 V HN 0.648 nan 8.190 nan 0.000 0.433 186 K N 1.139 121.385 120.400 -0.258 0.000 2.382 186 K HA 0.243 4.563 4.320 0.000 0.000 0.275 186 K C 1.411 177.875 176.600 -0.227 0.000 1.009 186 K CA 0.594 56.773 56.287 -0.180 0.000 0.970 186 K CB 1.082 33.484 32.500 -0.163 0.000 0.934 186 K HN 1.044 nan 8.250 nan 0.000 0.479 187 T N -1.524 112.961 114.554 -0.116 0.000 2.995 187 T HA -0.135 4.215 4.350 0.000 0.000 0.269 187 T C 1.063 175.752 174.700 -0.018 0.000 1.091 187 T CA 1.169 63.236 62.100 -0.054 0.000 1.128 187 T CB -0.379 68.563 68.868 0.124 0.000 0.891 187 T HN 0.744 nan 8.240 nan 0.000 0.492 188 N N 0.595 119.226 118.700 -0.116 0.000 2.485 188 N HA 0.003 4.743 4.740 0.000 0.000 0.199 188 N C 1.339 176.393 175.510 -0.760 0.000 1.236 188 N CA -0.168 52.679 53.050 -0.338 0.000 0.852 188 N CB -0.049 38.314 38.487 -0.206 0.000 1.018 188 N HN 0.506 nan 8.380 nan 0.000 0.457 189 Q N -0.210 119.293 119.800 -0.495 0.000 2.350 189 Q HA 0.207 4.547 4.340 0.000 0.000 0.225 189 Q C -0.383 175.494 176.000 -0.206 0.000 0.878 189 Q CA -0.214 55.266 55.803 -0.539 0.000 0.935 189 Q CB 0.645 28.945 28.738 -0.730 0.000 1.099 189 Q HN 0.235 nan 8.270 nan 0.000 0.527 190 L N 1.083 122.164 121.223 -0.237 0.000 2.371 190 L HA 0.313 4.653 4.340 0.000 0.000 0.272 190 L C -0.163 176.680 176.870 -0.044 0.000 1.124 190 L CA 1.012 55.601 54.840 -0.418 0.000 0.816 190 L CB 0.641 41.998 42.059 -1.170 0.000 1.129 190 L HN 0.093 nan 8.230 nan 0.000 0.448 191 M N 3.702 123.224 119.600 -0.130 0.000 2.618 191 M HA 0.486 4.966 4.480 0.000 0.000 0.281 191 M C -2.526 173.817 176.300 0.073 0.000 1.267 191 M CA -1.744 53.670 55.300 0.191 0.000 0.845 191 M CB 2.467 35.184 32.600 0.196 0.000 1.732 191 M HN 0.248 nan 8.290 nan 0.000 0.461 192 P HA 0.133 nan 4.420 nan 0.000 0.275 192 P C -1.404 175.930 177.300 0.056 0.000 1.227 192 P CA -0.365 62.858 63.100 0.205 0.000 0.781 192 P CB 0.464 32.305 31.700 0.235 0.000 0.906 193 K N 4.273 124.694 120.400 0.035 0.000 2.339 193 K HA 0.223 4.543 4.320 0.000 0.000 0.286 193 K C -2.218 174.364 176.600 -0.030 0.000 1.050 193 K CA -1.763 54.517 56.287 -0.012 0.000 0.956 193 K CB -0.289 32.196 32.500 -0.026 0.000 0.990 193 K HN 0.287 nan 8.250 nan 0.000 0.475 194 P HA 0.003 nan 4.420 nan 0.000 0.261 194 P C -0.470 176.802 177.300 -0.047 0.000 1.203 194 P CA 0.208 63.308 63.100 -0.000 0.000 0.767 194 P CB 0.526 32.212 31.700 -0.022 0.000 0.785 195 K N 2.008 122.435 120.400 0.044 0.000 2.365 195 K HA -0.120 4.200 4.320 0.000 0.000 0.199 195 K C 1.478 178.076 176.600 -0.004 0.000 1.045 195 K CA 0.832 57.108 56.287 -0.018 0.000 0.962 195 K CB -0.116 32.391 32.500 0.012 0.000 0.759 195 K HN 0.686 nan 8.250 nan 0.000 0.469 196 H N -0.327 118.702 119.070 -0.068 0.000 2.539 196 H HA 0.185 4.741 4.556 0.000 0.000 0.269 196 H C 0.131 175.429 175.328 -0.050 0.000 0.980 196 H CA -0.098 55.926 56.048 -0.040 0.000 1.152 196 H CB -0.248 29.519 29.762 0.009 0.000 1.407 196 H HN -0.003 nan 8.280 nan 0.000 0.564 197 L N 1.874 122.821 121.223 -0.459 0.000 2.342 197 L HA 0.291 4.632 4.340 0.000 0.000 0.271 197 L C 0.533 177.226 176.870 -0.296 0.000 1.008 197 L CA -1.107 53.494 54.840 -0.399 0.000 0.818 197 L CB 2.114 43.903 42.059 -0.449 0.000 1.296 197 L HN 0.092 nan 8.230 nan 0.000 0.427 198 T N -3.205 111.227 114.554 -0.203 0.000 2.856 198 T HA 0.031 4.381 4.350 0.000 0.000 0.306 198 T C 0.953 175.578 174.700 -0.125 0.000 1.062 198 T CA -0.141 61.854 62.100 -0.175 0.000 1.083 198 T CB 0.539 69.376 68.868 -0.052 0.000 0.984 198 T HN 0.556 nan 8.240 nan 0.000 0.542 199 W N 0.991 122.278 121.300 -0.023 0.000 2.304 199 W HA -0.179 4.481 4.660 0.000 0.000 0.315 199 W C 2.708 179.217 176.519 -0.017 0.000 1.233 199 W CA 1.272 58.606 57.345 -0.017 0.000 1.261 199 W CB -0.185 29.273 29.460 -0.003 0.000 1.150 199 W HN 0.890 nan 8.180 nan 0.000 0.494 200 E N 0.757 121.088 120.200 0.218 0.000 2.152 200 E HA -0.187 4.163 4.350 0.000 0.000 0.192 200 E C 1.518 178.157 176.600 0.064 0.000 0.983 200 E CA 1.514 57.987 56.400 0.123 0.000 0.818 200 E CB -0.839 28.916 29.700 0.092 0.000 0.758 200 E HN 0.451 nan 8.360 nan 0.000 0.467 201 E N 1.015 121.232 120.200 0.028 0.000 2.106 201 E HA -0.044 4.306 4.350 0.000 0.000 0.192 201 E C 2.081 178.670 176.600 -0.018 0.000 0.984 201 E CA 1.117 57.511 56.400 -0.009 0.000 0.806 201 E CB -0.088 29.581 29.700 -0.052 0.000 0.750 201 E HN 0.419 nan 8.360 nan 0.000 0.458 202 A N 1.022 123.830 122.820 -0.021 0.000 1.969 202 A HA -0.022 4.298 4.320 0.000 0.000 0.218 202 A C 2.258 179.858 177.584 0.027 0.000 1.169 202 A CA 1.444 53.470 52.037 -0.019 0.000 0.635 202 A CB -0.317 18.670 19.000 -0.022 0.000 0.810 202 A HN 0.277 nan 8.150 nan 0.000 0.445 203 A N -0.608 122.250 122.820 0.063 0.000 2.123 203 A HA 0.423 4.743 4.320 0.000 0.000 0.214 203 A C 2.294 179.906 177.584 0.047 0.000 1.152 203 A CA 1.291 53.370 52.037 0.071 0.000 0.728 203 A CB -0.593 18.465 19.000 0.096 0.000 0.814 203 A HN 0.826 nan 8.150 nan 0.000 0.464 204 A N 0.895 123.736 122.820 0.036 0.000 1.898 204 A HA 0.025 4.345 4.320 0.000 0.000 0.216 204 A C 0.164 177.758 177.584 0.016 0.000 1.181 204 A CA 1.722 53.780 52.037 0.033 0.000 0.620 204 A CB -1.384 17.639 19.000 0.039 0.000 0.819 204 A HN 0.458 nan 8.150 nan 0.000 0.442 205 P HA 0.035 nan 4.420 nan 0.000 0.217 205 P C 1.717 178.873 177.300 -0.240 0.000 1.154 205 P CA 1.267 64.224 63.100 -0.238 0.000 0.841 205 P CB -0.378 31.205 31.700 -0.195 0.000 0.788 206 G N 1.290 110.041 108.800 -0.081 0.000 3.869 206 G HA2 -0.407 3.553 3.960 0.000 0.000 0.260 206 G HA3 -0.407 3.553 3.960 0.000 0.000 0.260 206 G C 1.359 176.273 174.900 0.024 0.000 0.870 206 G CA 1.504 46.606 45.100 0.002 0.000 0.731 206 G HN 0.391 nan 8.290 nan 0.000 1.403 207 L N 0.133 121.405 121.223 0.082 0.000 2.013 207 L HA -0.131 4.209 4.340 0.000 0.000 0.212 207 L C 3.033 179.951 176.870 0.079 0.000 1.073 207 L CA 2.314 57.251 54.840 0.160 0.000 0.753 207 L CB -0.330 41.849 42.059 0.200 0.000 0.890 207 L HN 0.277 nan 8.230 nan 0.000 0.432 208 V N -0.120 119.783 119.914 -0.018 0.000 2.548 208 V HA -0.213 3.907 4.120 0.000 0.000 0.249 208 V C 2.168 178.191 176.094 -0.119 0.000 1.055 208 V CA 1.885 64.162 62.300 -0.038 0.000 1.065 208 V CB -0.989 30.829 31.823 -0.008 0.000 0.681 208 V HN 0.555 nan 8.190 nan 0.000 0.462 209 N N 1.080 119.568 118.700 -0.353 0.000 2.207 209 N HA -0.139 4.601 4.740 0.000 0.000 0.182 209 N C 2.034 177.597 175.510 0.089 0.000 1.020 209 N CA 1.581 54.412 53.050 -0.365 0.000 0.858 209 N CB -0.189 37.879 38.487 -0.698 0.000 0.991 209 N HN 0.505 nan 8.380 nan 0.000 0.427 210 S N -1.433 114.303 115.700 0.060 0.000 2.382 210 S HA -0.111 4.359 4.470 0.000 0.000 0.228 210 S C 1.951 176.661 174.600 0.183 0.000 1.027 210 S CA 1.582 59.862 58.200 0.133 0.000 0.991 210 S CB -1.126 62.145 63.200 0.120 0.000 0.823 210 S HN 0.284 nan 8.310 nan 0.000 0.469 211 T N 2.723 117.362 114.554 0.141 0.000 2.720 211 T HA 0.028 4.378 4.350 0.000 0.000 0.268 211 T C 2.164 176.979 174.700 0.192 0.000 1.037 211 T CA 1.521 63.679 62.100 0.098 0.000 1.144 211 T CB -0.760 68.092 68.868 -0.027 0.000 0.864 211 T HN 0.648 nan 8.240 nan 0.000 0.444 212 A N 0.001 123.005 122.820 0.307 0.000 1.968 212 A HA 0.008 4.328 4.320 0.000 0.000 0.217 212 A C 2.046 179.798 177.584 0.280 0.000 1.169 212 A CA 1.086 53.411 52.037 0.480 0.000 0.638 212 A CB -0.798 18.513 19.000 0.519 0.000 0.812 212 A HN 0.594 nan 8.150 nan 0.000 0.446 213 Y N 0.405 120.693 120.300 -0.020 0.000 2.133 213 Y HA -0.178 4.372 4.550 0.000 0.000 0.287 213 Y C 2.543 178.328 175.900 -0.191 0.000 1.134 213 Y CA 2.176 60.016 58.100 -0.434 0.000 1.133 213 Y CB -0.335 37.879 38.460 -0.411 0.000 0.987 213 Y HN 0.274 nan 8.280 nan 0.000 0.502 214 R N 0.323 120.833 120.500 0.016 0.000 2.091 214 R HA -0.248 4.092 4.340 0.000 0.000 0.238 214 R C 2.416 178.677 176.300 -0.065 0.000 1.136 214 R CA 2.049 58.128 56.100 -0.035 0.000 0.959 214 R CB -0.426 29.926 30.300 0.086 0.000 0.856 214 R HN 0.561 nan 8.270 nan 0.000 0.437 215 Q N -0.076 119.734 119.800 0.016 0.000 2.079 215 Q HA -0.164 4.176 4.340 0.000 0.000 0.200 215 Q C 1.862 177.895 176.000 0.055 0.000 0.974 215 Q CA 1.539 57.365 55.803 0.038 0.000 0.840 215 Q CB 0.135 28.905 28.738 0.053 0.000 0.898 215 Q HN 0.351 nan 8.270 nan 0.000 0.430 216 L N -1.444 119.821 121.223 0.069 0.000 2.445 216 L HA 0.078 4.418 4.340 0.000 0.000 0.207 216 L C 1.722 178.517 176.870 -0.125 0.000 1.053 216 L CA 0.660 55.540 54.840 0.067 0.000 0.841 216 L CB 0.299 42.482 42.059 0.206 0.000 1.074 216 L HN -0.002 nan 8.230 nan 0.000 0.479 217 V N -0.679 119.015 119.914 -0.367 0.000 2.599 217 V HA 0.101 4.221 4.120 0.000 0.000 0.245 217 V C 1.395 177.204 176.094 -0.474 0.000 1.046 217 V CA 0.788 62.789 62.300 -0.499 0.000 1.065 217 V CB -0.650 30.648 31.823 -0.875 0.000 0.703 217 V HN 0.528 nan 8.190 nan 0.000 0.464 218 S N 1.417 116.798 115.700 -0.532 0.000 2.652 218 S HA 0.259 4.729 4.470 0.000 0.000 0.270 218 S C 1.206 175.713 174.600 -0.155 0.000 1.243 218 S CA -0.157 57.837 58.200 -0.344 0.000 0.999 218 S CB 1.474 64.492 63.200 -0.303 0.000 0.973 218 S HN 0.492 nan 8.310 nan 0.000 0.544 219 R N 1.523 121.970 120.500 -0.087 0.000 2.193 219 R HA 0.031 4.371 4.340 0.000 0.000 0.229 219 R C 0.933 177.217 176.300 -0.027 0.000 1.110 219 R CA 1.558 57.632 56.100 -0.044 0.000 0.988 219 R CB -0.798 29.490 30.300 -0.020 0.000 0.871 219 R HN 0.569 nan 8.270 nan 0.000 0.458 220 N N 0.058 118.743 118.700 -0.026 0.000 2.467 220 N HA 0.075 4.815 4.740 0.000 0.000 0.184 220 N C 0.548 176.052 175.510 -0.010 0.000 1.106 220 N CA 1.019 54.066 53.050 -0.005 0.000 0.892 220 N CB 0.815 39.312 38.487 0.015 0.000 0.969 220 N HN 0.495 nan 8.380 nan 0.000 0.454 221 G N -0.386 108.393 108.800 -0.034 0.000 3.407 221 G HA2 0.480 4.440 3.960 0.000 0.000 0.187 221 G HA3 0.480 4.440 3.960 0.000 0.000 0.187 221 G C 0.708 175.593 174.900 -0.024 0.000 1.262 221 G CA 0.370 45.453 45.100 -0.027 0.000 0.808 221 G HN 0.112 nan 8.290 nan 0.000 0.687 222 A N -0.842 121.965 122.820 -0.021 0.000 2.067 222 A HA 0.509 4.829 4.320 0.000 0.000 0.217 222 A C 1.783 179.351 177.584 -0.026 0.000 1.156 222 A CA 1.698 53.730 52.037 -0.007 0.000 0.683 222 A CB -0.847 18.169 19.000 0.025 0.000 0.808 222 A HN 2.347 nan 8.150 nan 0.000 0.455 223 A N -0.957 121.829 122.820 -0.058 0.000 2.251 223 A HA -0.201 4.119 4.320 0.000 0.000 0.283 223 A C 0.425 177.982 177.584 -0.045 0.000 1.415 223 A CA 1.011 53.008 52.037 -0.066 0.000 0.742 223 A CB -2.159 16.814 19.000 -0.046 0.000 1.151 223 A HN 0.979 nan 8.150 nan 0.000 0.354 224 M N 1.057 120.628 119.600 -0.049 0.000 2.249 224 M HA 0.297 4.777 4.480 0.000 0.000 0.340 224 M C 0.563 176.853 176.300 -0.017 0.000 1.166 224 M CA 0.950 56.237 55.300 -0.021 0.000 1.115 224 M CB 0.193 32.785 32.600 -0.013 0.000 1.606 224 M HN 0.678 nan 8.290 nan 0.000 0.448 225 K N 4.105 124.502 120.400 -0.006 0.000 2.328 225 K HA 0.401 4.721 4.320 0.000 0.000 0.246 225 K C -1.003 175.600 176.600 0.005 0.000 0.955 225 K CA -1.037 55.250 56.287 -0.001 0.000 0.817 225 K CB 1.226 33.724 32.500 -0.003 0.000 1.208 225 K HN 0.729 nan 8.250 nan 0.000 0.432 226 Q N 0.741 120.546 119.800 0.009 0.000 2.333 226 Q HA 0.150 4.490 4.340 0.000 0.000 0.299 226 Q C 0.467 176.470 176.000 0.005 0.000 1.067 226 Q CA 0.807 56.617 55.803 0.011 0.000 0.943 226 Q CB 0.152 28.898 28.738 0.013 0.000 1.233 226 Q HN 1.029 nan 8.270 nan 0.000 0.401 227 G N 1.958 110.760 108.800 0.003 0.000 2.217 227 G HA2 -0.223 3.737 3.960 0.000 0.000 0.246 227 G HA3 -0.223 3.737 3.960 0.000 0.000 0.246 227 G C -0.469 174.427 174.900 -0.007 0.000 0.990 227 G CA 0.116 45.214 45.100 -0.003 0.000 0.627 227 G HN 0.733 nan 8.290 nan 0.000 0.522 228 D N 1.318 121.715 120.400 -0.004 0.000 2.414 228 D HA 0.333 4.973 4.640 0.000 0.000 0.242 228 D C 0.338 176.631 176.300 -0.012 0.000 1.129 228 D CA 0.023 54.019 54.000 -0.008 0.000 0.885 228 D CB 0.391 41.190 40.800 -0.001 0.000 1.198 228 D HN 0.204 nan 8.370 nan 0.000 0.437 229 N N 1.076 119.763 118.700 -0.022 0.000 2.426 229 N HA 0.210 4.950 4.740 0.000 0.000 0.257 229 N C -0.943 174.550 175.510 -0.030 0.000 1.002 229 N CA -0.312 52.718 53.050 -0.034 0.000 0.942 229 N CB 1.472 39.928 38.487 -0.052 0.000 1.112 229 N HN 0.041 nan 8.380 nan 0.000 0.499 230 V N 3.257 123.158 119.914 -0.022 0.000 2.357 230 V HA 0.250 4.370 4.120 0.000 0.000 0.284 230 V C 0.180 176.257 176.094 -0.028 0.000 1.018 230 V CA -0.909 61.392 62.300 0.001 0.000 0.841 230 V CB 1.542 33.382 31.823 0.029 0.000 0.991 230 V HN 0.442 nan 8.190 nan 0.000 0.437 231 L N 7.316 128.515 121.223 -0.040 0.000 2.315 231 L HA 0.495 4.835 4.340 0.000 0.000 0.283 231 L C -0.330 176.503 176.870 -0.062 0.000 1.089 231 L CA 0.661 55.423 54.840 -0.130 0.000 0.833 231 L CB 0.278 42.224 42.059 -0.188 0.000 1.170 231 L HN 0.542 nan 8.230 nan 0.000 0.442 232 I N 5.270 125.784 120.570 -0.094 0.000 2.437 232 I HA 0.195 4.365 4.170 0.000 0.000 0.279 232 I C -0.811 175.363 176.117 0.095 0.000 1.028 232 I CA -0.576 60.775 61.300 0.086 0.000 1.142 232 I CB 0.445 38.460 38.000 0.025 0.000 1.266 232 I HN 0.589 nan 8.210 nan 0.000 0.461 233 W N 4.026 125.509 121.300 0.305 0.000 2.137 233 W HA 0.377 5.037 4.660 0.000 0.000 0.344 233 W C 1.486 178.240 176.519 0.391 0.000 1.286 233 W CA 0.546 58.021 57.345 0.216 0.000 1.240 233 W CB 0.418 29.849 29.460 -0.049 0.000 1.141 233 W HN 0.751 nan 8.180 nan 0.000 0.579 234 G N 1.137 110.264 108.800 0.545 0.000 2.366 234 G HA2 -0.174 3.786 3.960 0.000 0.000 0.299 234 G HA3 -0.174 3.786 3.960 0.000 0.000 0.299 234 G C 0.826 175.948 174.900 0.369 0.000 1.020 234 G CA 0.173 45.559 45.100 0.476 0.000 1.026 234 G HN 1.000 nan 8.290 nan 0.000 0.512 235 A N -0.100 122.879 122.820 0.265 0.000 2.067 235 A HA 0.262 4.582 4.320 0.000 0.000 0.219 235 A C 2.493 180.170 177.584 0.154 0.000 1.158 235 A CA 2.197 54.337 52.037 0.171 0.000 0.661 235 A CB -0.243 18.819 19.000 0.103 0.000 0.801 235 A HN 1.723 nan 8.150 nan 0.000 0.452 236 S N -1.597 114.209 115.700 0.176 0.000 2.556 236 S HA 0.421 4.891 4.470 0.000 0.000 0.216 236 S C 0.803 175.575 174.600 0.286 0.000 0.970 236 S CA 0.229 58.545 58.200 0.193 0.000 0.912 236 S CB 0.043 63.312 63.200 0.116 0.000 0.790 236 S HN 0.686 nan 8.310 nan 0.000 0.504 237 G N -0.486 108.459 108.800 0.242 0.000 2.495 237 G HA2 0.550 4.510 3.960 0.000 0.000 0.318 237 G HA3 0.550 4.510 3.960 0.000 0.000 0.318 237 G C 0.817 175.827 174.900 0.184 0.000 1.257 237 G CA -0.140 45.098 45.100 0.229 0.000 0.962 237 G HN 0.541 nan 8.290 nan 0.000 0.483 238 G N 1.225 110.106 108.800 0.135 0.000 2.860 238 G HA2 -0.403 3.557 3.960 0.000 0.000 0.347 238 G HA3 -0.403 3.557 3.960 0.000 0.000 0.347 238 G C 1.549 176.576 174.900 0.212 0.000 1.146 238 G CA 1.688 46.873 45.100 0.142 0.000 1.064 238 G HN 1.214 nan 8.290 nan 0.000 0.857 239 L N 1.775 123.115 121.223 0.194 0.000 2.027 239 L HA 0.246 4.586 4.340 0.000 0.000 0.206 239 L C 3.131 180.095 176.870 0.158 0.000 1.074 239 L CA 3.072 58.029 54.840 0.194 0.000 0.745 239 L CB -1.195 40.909 42.059 0.076 0.000 0.898 239 L HN 0.526 nan 8.230 nan 0.000 0.433 240 G N -1.539 107.334 108.800 0.121 0.000 2.432 240 G HA2 -0.282 3.678 3.960 0.000 0.000 0.219 240 G HA3 -0.282 3.678 3.960 0.000 0.000 0.219 240 G C 1.660 176.563 174.900 0.004 0.000 1.135 240 G CA 1.054 46.198 45.100 0.072 0.000 0.767 240 G HN 0.576 nan 8.290 nan 0.000 0.550 241 S N -0.374 115.342 115.700 0.026 0.000 2.399 241 S HA -0.100 4.371 4.470 0.000 0.000 0.231 241 S C 2.096 176.529 174.600 -0.278 0.000 1.022 241 S CA 1.183 59.334 58.200 -0.082 0.000 0.983 241 S CB -0.534 62.560 63.200 -0.176 0.000 0.803 241 S HN 0.437 nan 8.310 nan 0.000 0.480 242 Y N 1.688 121.917 120.300 -0.117 0.000 2.314 242 Y HA 0.409 4.959 4.550 0.000 0.000 0.294 242 Y C 2.935 178.742 175.900 -0.156 0.000 1.119 242 Y CA 0.262 58.246 58.100 -0.193 0.000 1.179 242 Y CB -0.801 37.595 38.460 -0.107 0.000 1.025 242 Y HN 0.366 nan 8.280 nan 0.000 0.541 243 A N -0.179 122.626 122.820 -0.024 0.000 1.908 243 A HA -0.212 4.108 4.320 0.000 0.000 0.218 243 A C 2.231 179.736 177.584 -0.131 0.000 1.181 243 A CA 2.432 54.318 52.037 -0.252 0.000 0.627 243 A CB -1.246 17.041 19.000 -1.187 0.000 0.818 243 A HN 0.404 nan 8.150 nan 0.000 0.445 244 T N -0.098 114.382 114.554 -0.122 0.000 2.788 244 T HA -0.166 4.184 4.350 0.000 0.000 0.268 244 T C 2.057 176.732 174.700 -0.042 0.000 1.044 244 T CA 1.636 63.699 62.100 -0.061 0.000 1.139 244 T CB -0.237 68.614 68.868 -0.029 0.000 0.867 244 T HN 0.605 nan 8.240 nan 0.000 0.454 245 Q N -0.285 119.455 119.800 -0.100 0.000 2.046 245 Q HA -0.044 4.296 4.340 0.000 0.000 0.200 245 Q C 2.088 178.037 176.000 -0.085 0.000 0.975 245 Q CA 1.249 56.972 55.803 -0.133 0.000 0.836 245 Q CB -0.268 28.309 28.738 -0.268 0.000 0.896 245 Q HN 0.457 nan 8.270 nan 0.000 0.428 246 F N 0.605 120.573 119.950 0.030 0.000 2.134 246 F HA -0.182 4.345 4.527 0.000 0.000 0.299 246 F C 2.409 178.217 175.800 0.014 0.000 1.097 246 F CA 1.069 59.095 58.000 0.042 0.000 1.264 246 F CB -0.932 38.105 39.000 0.062 0.000 1.001 246 F HN 0.063 nan 8.300 nan 0.000 0.479 247 A N 0.091 123.013 122.820 0.169 0.000 1.883 247 A HA -0.160 4.160 4.320 0.000 0.000 0.217 247 A C 2.301 179.925 177.584 0.067 0.000 1.186 247 A CA 1.694 53.782 52.037 0.086 0.000 0.624 247 A CB -1.114 17.906 19.000 0.033 0.000 0.822 247 A HN 0.380 nan 8.150 nan 0.000 0.444 248 L N -0.992 120.262 121.223 0.052 0.000 2.044 248 L HA -0.118 4.222 4.340 0.000 0.000 0.205 248 L C 3.106 180.008 176.870 0.054 0.000 1.075 248 L CA 1.015 55.879 54.840 0.040 0.000 0.747 248 L CB -0.509 41.566 42.059 0.026 0.000 0.903 248 L HN 0.408 nan 8.230 nan 0.000 0.435 249 A N 0.097 122.959 122.820 0.070 0.000 1.940 249 A HA -0.146 4.174 4.320 0.000 0.000 0.219 249 A C 2.178 179.815 177.584 0.090 0.000 1.176 249 A CA 1.776 53.860 52.037 0.079 0.000 0.631 249 A CB -1.134 17.920 19.000 0.089 0.000 0.814 249 A HN 0.462 nan 8.150 nan 0.000 0.446 250 G N -2.141 106.723 108.800 0.107 0.000 3.088 250 G HA2 0.375 4.336 3.960 0.000 0.000 0.212 250 G HA3 0.375 4.336 3.960 0.000 0.000 0.212 250 G C 1.099 176.030 174.900 0.052 0.000 1.173 250 G CA 0.487 45.637 45.100 0.083 0.000 0.779 250 G HN 1.637 nan 8.290 nan 0.000 0.540 251 G N -1.235 107.593 108.800 0.046 0.000 2.143 251 G HA2 0.104 4.064 3.960 0.000 0.000 0.248 251 G HA3 0.104 4.064 3.960 0.000 0.000 0.248 251 G C 0.515 175.428 174.900 0.022 0.000 0.991 251 G CA 0.324 45.442 45.100 0.030 0.000 0.689 251 G HN 1.265 nan 8.290 nan 0.000 0.522 252 A N -0.569 122.267 122.820 0.026 0.000 2.252 252 A HA 0.749 5.070 4.320 0.000 0.000 0.305 252 A C 0.326 177.915 177.584 0.009 0.000 1.097 252 A CA 0.027 52.073 52.037 0.016 0.000 0.849 252 A CB 0.669 19.681 19.000 0.020 0.000 1.142 252 A HN 0.714 nan 8.150 nan 0.000 0.499 253 N N 0.845 119.544 118.700 -0.002 0.000 2.501 253 N HA 0.422 5.162 4.740 0.000 0.000 0.245 253 N C -2.881 172.618 175.510 -0.018 0.000 0.974 253 N CA -2.028 51.015 53.050 -0.011 0.000 0.941 253 N CB 1.309 39.785 38.487 -0.019 0.000 1.122 253 N HN 0.270 nan 8.380 nan 0.000 0.507 254 P HA 0.225 nan 4.420 nan 0.000 0.282 254 P C -0.577 176.698 177.300 -0.043 0.000 1.274 254 P CA -0.320 62.764 63.100 -0.026 0.000 0.770 254 P CB 0.739 32.427 31.700 -0.019 0.000 0.867 255 I N 4.780 125.310 120.570 -0.066 0.000 2.287 255 I HA 0.118 4.288 4.170 0.000 0.000 0.290 255 I C 0.339 176.396 176.117 -0.100 0.000 1.069 255 I CA -0.094 61.150 61.300 -0.095 0.000 1.237 255 I CB -0.090 37.824 38.000 -0.143 0.000 1.418 255 I HN 0.294 nan 8.210 nan 0.000 0.481 256 C N 6.085 125.349 119.300 -0.060 0.000 2.435 256 C HA 0.518 4.978 4.460 0.000 0.000 0.375 256 C C 0.498 175.476 174.990 -0.020 0.000 1.281 256 C CA -0.860 58.141 59.018 -0.029 0.000 1.963 256 C CB 0.182 27.923 27.740 0.002 0.000 2.490 256 C HN 0.443 nan 8.230 nan 0.000 0.557 257 V N 5.274 125.183 119.914 -0.008 0.000 2.370 257 V HA 0.673 4.793 4.120 0.000 0.000 0.283 257 V C 0.198 176.386 176.094 0.156 0.000 1.023 257 V CA -0.181 62.152 62.300 0.054 0.000 0.857 257 V CB 1.044 32.836 31.823 -0.052 0.000 0.985 257 V HN 0.828 nan 8.190 nan 0.000 0.443 258 V N 1.896 121.904 119.914 0.156 0.000 3.156 258 V HA 0.782 4.902 4.120 0.000 0.000 0.311 258 V C 0.483 176.670 176.094 0.156 0.000 1.208 258 V CA 0.001 62.394 62.300 0.154 0.000 1.063 258 V CB 1.894 33.781 31.823 0.106 0.000 1.098 258 V HN 0.773 nan 8.190 nan 0.000 0.452 259 S N -1.025 114.752 115.700 0.128 0.000 2.603 259 S HA 0.440 4.910 4.470 0.000 0.000 0.232 259 S C 0.452 175.095 174.600 0.072 0.000 1.016 259 S CA 0.384 58.649 58.200 0.108 0.000 0.976 259 S CB -0.337 62.926 63.200 0.105 0.000 0.921 259 S HN 1.946 nan 8.310 nan 0.000 0.516 260 S N 0.425 116.163 115.700 0.062 0.000 2.579 260 S HA 0.625 5.095 4.470 0.000 0.000 0.272 260 S C -2.804 171.815 174.600 0.031 0.000 1.141 260 S CA -1.100 57.123 58.200 0.039 0.000 0.843 260 S CB 1.662 64.879 63.200 0.028 0.000 1.122 260 S HN -0.030 nan 8.310 nan 0.000 0.468 261 P HA -0.015 nan 4.420 nan 0.000 0.222 261 P C 0.968 178.267 177.300 -0.003 0.000 1.153 261 P CA 1.041 64.147 63.100 0.009 0.000 0.798 261 P CB 0.024 31.727 31.700 0.004 0.000 0.796 262 Q N 0.869 120.666 119.800 -0.005 0.000 2.096 262 Q HA -0.144 4.196 4.340 0.000 0.000 0.204 262 Q C 2.196 178.181 176.000 -0.026 0.000 0.982 262 Q CA 1.818 57.610 55.803 -0.018 0.000 0.850 262 Q CB -0.821 27.909 28.738 -0.015 0.000 0.901 262 Q HN 0.315 nan 8.270 nan 0.000 0.422 263 K N -0.009 120.389 120.400 -0.004 0.000 2.097 263 K HA -0.015 4.305 4.320 0.000 0.000 0.205 263 K C 2.100 178.695 176.600 -0.009 0.000 1.050 263 K CA 0.968 57.256 56.287 0.001 0.000 0.938 263 K CB -0.242 32.285 32.500 0.045 0.000 0.718 263 K HN 0.216 nan 8.250 nan 0.000 0.442 264 A N 1.709 124.530 122.820 0.002 0.000 1.908 264 A HA -0.276 4.044 4.320 0.000 0.000 0.218 264 A C 2.295 179.862 177.584 -0.029 0.000 1.181 264 A CA 2.420 54.455 52.037 -0.002 0.000 0.627 264 A CB -1.010 17.994 19.000 0.007 0.000 0.818 264 A HN 0.472 nan 8.150 nan 0.000 0.445 265 E N 0.018 120.192 120.200 -0.043 0.000 2.110 265 E HA -0.130 4.220 4.350 0.000 0.000 0.193 265 E C 1.797 178.335 176.600 -0.104 0.000 0.988 265 E CA 1.411 57.773 56.400 -0.063 0.000 0.804 265 E CB -0.883 28.780 29.700 -0.062 0.000 0.745 265 E HN 0.735 nan 8.360 nan 0.000 0.458 266 I N 0.312 120.797 120.570 -0.142 0.000 2.179 266 I HA -0.280 3.890 4.170 0.000 0.000 0.242 266 I C 2.671 178.687 176.117 -0.169 0.000 1.088 266 I CA 1.351 62.501 61.300 -0.249 0.000 1.357 266 I CB -0.346 37.445 38.000 -0.348 0.000 1.051 266 I HN 0.378 nan 8.210 nan 0.000 0.409 267 C N 0.487 119.737 119.300 -0.082 0.000 2.422 267 C HA -0.104 4.356 4.460 0.000 0.000 0.279 267 C C 2.885 177.853 174.990 -0.037 0.000 1.305 267 C CA 0.690 59.687 59.018 -0.035 0.000 1.757 267 C CB -1.301 26.436 27.740 -0.006 0.000 1.962 267 C HN 0.414 nan 8.230 nan 0.000 0.499 268 R N 1.376 121.848 120.500 -0.046 0.000 2.090 268 R HA -0.093 4.247 4.340 0.000 0.000 0.228 268 R C 2.357 178.629 176.300 -0.047 0.000 1.110 268 R CA 1.713 57.790 56.100 -0.039 0.000 0.973 268 R CB -0.448 29.830 30.300 -0.036 0.000 0.869 268 R HN 0.681 nan 8.270 nan 0.000 0.440 269 S N 0.158 115.814 115.700 -0.072 0.000 2.515 269 S HA -0.047 4.423 4.470 0.000 0.000 0.231 269 S C 1.782 176.345 174.600 -0.061 0.000 0.987 269 S CA 0.743 58.895 58.200 -0.079 0.000 0.936 269 S CB -0.021 63.108 63.200 -0.119 0.000 0.766 269 S HN 0.221 nan 8.310 nan 0.000 0.528 270 M N 0.501 120.074 119.600 -0.045 0.000 2.556 270 M HA 0.243 4.723 4.480 0.000 0.000 0.245 270 M C 1.598 177.897 176.300 -0.001 0.000 1.128 270 M CA 0.691 55.986 55.300 -0.007 0.000 1.069 270 M CB 0.119 32.728 32.600 0.015 0.000 1.469 270 M HN 0.631 nan 8.290 nan 0.000 0.494 271 G N 0.861 109.654 108.800 -0.012 0.000 2.144 271 G HA2 -0.161 3.799 3.960 0.000 0.000 0.218 271 G HA3 -0.161 3.799 3.960 0.000 0.000 0.218 271 G C 0.096 174.992 174.900 -0.006 0.000 0.988 271 G CA 0.001 45.097 45.100 -0.006 0.000 0.659 271 G HN 0.643 nan 8.290 nan 0.000 0.522 272 A N -0.390 122.424 122.820 -0.009 0.000 2.340 272 A HA 0.797 5.117 4.320 0.000 0.000 0.268 272 A C 0.883 178.458 177.584 -0.014 0.000 1.100 272 A CA 0.776 52.807 52.037 -0.010 0.000 0.803 272 A CB 0.629 19.622 19.000 -0.010 0.000 1.043 272 A HN 0.385 nan 8.150 nan 0.000 0.488 273 E N 0.900 121.091 120.200 -0.014 0.000 2.357 273 E HA 0.208 4.558 4.350 0.000 0.000 0.202 273 E C 0.659 177.249 176.600 -0.017 0.000 0.855 273 E CA 0.455 56.846 56.400 -0.015 0.000 1.048 273 E CB 0.401 30.093 29.700 -0.014 0.000 1.037 273 E HN 0.770 nan 8.360 nan 0.000 0.499 274 A N 2.130 124.936 122.820 -0.022 0.000 2.350 274 A HA 0.442 4.762 4.320 0.000 0.000 0.293 274 A C -0.324 177.243 177.584 -0.028 0.000 1.231 274 A CA 0.168 52.187 52.037 -0.029 0.000 0.883 274 A CB -0.330 18.644 19.000 -0.044 0.000 1.133 274 A HN 0.166 nan 8.150 nan 0.000 0.533 275 I N 3.049 123.610 120.570 -0.015 0.000 2.569 275 I HA 0.369 4.539 4.170 0.000 0.000 0.290 275 I C -0.862 175.270 176.117 0.024 0.000 1.088 275 I CA -0.307 60.994 61.300 0.002 0.000 1.047 275 I CB 2.189 40.194 38.000 0.009 0.000 1.237 275 I HN 0.495 nan 8.210 nan 0.000 0.421 276 I N 4.829 125.427 120.570 0.046 0.000 2.382 276 I HA 0.234 4.404 4.170 0.000 0.000 0.286 276 I C -0.582 175.631 176.117 0.161 0.000 1.002 276 I CA -0.460 60.912 61.300 0.120 0.000 1.135 276 I CB 1.546 39.639 38.000 0.155 0.000 1.288 276 I HN 0.458 nan 8.210 nan 0.000 0.448 277 D N 6.157 126.653 120.400 0.159 0.000 2.365 277 D HA 0.160 4.800 4.640 0.000 0.000 0.237 277 D C 1.144 177.576 176.300 0.219 0.000 1.190 277 D CA -0.225 53.868 54.000 0.154 0.000 0.867 277 D CB 0.919 41.776 40.800 0.094 0.000 1.050 277 D HN 0.405 nan 8.370 nan 0.000 0.491 278 R N 2.885 123.548 120.500 0.270 0.000 2.120 278 R HA -0.081 4.259 4.340 0.000 0.000 0.234 278 R C 1.842 178.253 176.300 0.185 0.000 1.123 278 R CA 0.766 57.076 56.100 0.350 0.000 0.975 278 R CB -0.114 30.378 30.300 0.319 0.000 0.866 278 R HN 0.381 nan 8.270 nan 0.000 0.446 279 N N 0.527 119.297 118.700 0.117 0.000 2.207 279 N HA -0.018 4.722 4.740 0.000 0.000 0.182 279 N C 1.601 177.118 175.510 0.011 0.000 1.020 279 N CA 1.207 54.288 53.050 0.050 0.000 0.858 279 N CB 0.071 38.588 38.487 0.050 0.000 0.991 279 N HN 0.266 nan 8.380 nan 0.000 0.427 280 A N 1.015 123.849 122.820 0.023 0.000 1.969 280 A HA -0.056 4.264 4.320 0.000 0.000 0.218 280 A C 1.730 179.284 177.584 -0.049 0.000 1.169 280 A CA 1.068 53.102 52.037 -0.005 0.000 0.635 280 A CB -0.192 18.817 19.000 0.014 0.000 0.810 280 A HN 0.361 nan 8.150 nan 0.000 0.445 281 E N -1.057 119.100 120.200 -0.071 0.000 2.479 281 E HA 0.243 4.593 4.350 0.000 0.000 0.193 281 E C 0.785 177.124 176.600 -0.436 0.000 1.049 281 E CA 0.134 56.389 56.400 -0.241 0.000 0.870 281 E CB -0.051 29.506 29.700 -0.238 0.000 0.944 281 E HN 0.650 nan 8.360 nan 0.000 0.492 282 G N 2.125 110.772 108.800 -0.254 0.000 2.372 282 G HA2 -0.291 3.669 3.960 0.000 0.000 0.297 282 G HA3 -0.291 3.669 3.960 0.000 0.000 0.297 282 G C -0.556 174.159 174.900 -0.308 0.000 1.005 282 G CA 0.104 45.074 45.100 -0.217 0.000 1.173 282 G HN 0.202 nan 8.290 nan 0.000 0.511 283 Y N -0.407 119.791 120.300 -0.171 0.000 2.402 283 Y HA 0.432 4.982 4.550 0.000 0.000 0.333 283 Y C 1.075 176.668 175.900 -0.513 0.000 1.076 283 Y CA -0.206 57.655 58.100 -0.398 0.000 1.299 283 Y CB 1.322 39.426 38.460 -0.592 0.000 1.197 283 Y HN 0.205 nan 8.280 nan 0.000 0.517 284 K N 4.395 124.610 120.400 -0.307 0.000 2.687 284 K HA 0.225 4.545 4.320 0.000 0.000 0.197 284 K C -0.386 176.140 176.600 -0.123 0.000 1.049 284 K CA -0.259 55.913 56.287 -0.191 0.000 1.030 284 K CB -0.023 32.428 32.500 -0.081 0.000 1.261 284 K HN 0.542 nan 8.250 nan 0.000 0.565 285 F N 0.361 120.368 119.950 0.095 0.000 2.365 285 F HA -0.009 4.518 4.527 0.000 0.000 0.300 285 F C 0.285 175.967 175.800 -0.198 0.000 1.090 285 F CA 0.482 58.474 58.000 -0.013 0.000 1.408 285 F CB -0.021 39.019 39.000 0.066 0.000 1.060 285 F HN 0.349 nan 8.300 nan 0.000 0.534 286 W N 0.772 122.141 121.300 0.116 0.000 2.318 286 W HA 0.404 5.064 4.660 0.000 0.000 0.315 286 W C 1.337 177.847 176.519 -0.014 0.000 1.033 286 W CA -0.999 56.372 57.345 0.043 0.000 1.275 286 W CB 0.888 30.370 29.460 0.037 0.000 1.250 286 W HN -0.284 nan 8.180 nan 0.000 0.421 287 K N 0.999 121.469 120.400 0.117 0.000 2.097 287 K HA -0.192 4.128 4.320 0.000 0.000 0.206 287 K C 0.160 176.820 176.600 0.099 0.000 1.049 287 K CA 2.018 58.340 56.287 0.059 0.000 0.933 287 K CB 0.255 32.752 32.500 -0.005 0.000 0.717 287 K HN 0.706 nan 8.250 nan 0.000 0.442 288 D N -3.440 117.062 120.400 0.169 0.000 3.236 288 D HA 0.029 4.669 4.640 0.000 0.000 0.325 288 D C 0.384 176.761 176.300 0.128 0.000 1.352 288 D CA -0.683 53.388 54.000 0.119 0.000 0.979 288 D CB 0.150 40.997 40.800 0.079 0.000 1.410 288 D HN -0.266 nan 8.370 nan 0.000 0.588 289 E N -1.631 118.545 120.200 -0.038 0.000 2.110 289 E HA -0.108 4.242 4.350 0.000 0.000 0.193 289 E C 1.151 177.573 176.600 -0.298 0.000 0.988 289 E CA 1.517 57.748 56.400 -0.282 0.000 0.804 289 E CB 0.010 29.441 29.700 -0.448 0.000 0.745 289 E HN 0.427 nan 8.360 nan 0.000 0.458 290 H N -2.119 117.051 119.070 0.167 0.000 2.740 290 H HA 0.208 4.764 4.556 0.000 0.000 0.265 290 H C 0.120 175.656 175.328 0.347 0.000 0.978 290 H CA 0.951 57.135 56.048 0.227 0.000 1.198 290 H CB 0.720 30.553 29.762 0.117 0.000 1.467 290 H HN 0.074 nan 8.280 nan 0.000 0.511 291 T N 0.174 114.977 114.554 0.415 0.000 2.848 291 T HA 0.389 4.739 4.350 0.000 0.000 0.285 291 T C -0.336 174.377 174.700 0.021 0.000 0.995 291 T CA -0.774 61.442 62.100 0.192 0.000 0.970 291 T CB 2.709 71.629 68.868 0.087 0.000 0.976 291 T HN 0.055 nan 8.240 nan 0.000 0.441 292 Q N 1.863 121.459 119.800 -0.340 0.000 2.199 292 Q HA 0.375 4.715 4.340 0.000 0.000 0.232 292 Q C -0.936 174.729 176.000 -0.559 0.000 0.969 292 Q CA -0.871 54.538 55.803 -0.657 0.000 0.925 292 Q CB 1.012 29.255 28.738 -0.825 0.000 1.198 292 Q HN 0.657 nan 8.270 nan 0.000 0.494 293 D N 0.474 120.478 120.400 -0.662 0.000 2.461 293 D HA 0.246 4.886 4.640 0.000 0.000 0.240 293 D C -2.107 173.574 176.300 -1.033 0.000 1.094 293 D CA -2.201 51.435 54.000 -0.606 0.000 0.868 293 D CB 1.470 42.089 40.800 -0.301 0.000 1.062 293 D HN 0.106 nan 8.370 nan 0.000 0.530 294 P HA -0.030 nan 4.420 nan 0.000 0.223 294 P C 0.993 177.973 177.300 -0.533 0.000 1.151 294 P CA 0.803 63.193 63.100 -1.183 0.000 0.787 294 P CB 0.491 31.742 31.700 -0.748 0.000 0.788 295 K N -0.237 119.957 120.400 -0.344 0.000 2.057 295 K HA -0.121 4.199 4.320 0.000 0.000 0.206 295 K C 1.961 178.537 176.600 -0.040 0.000 1.050 295 K CA 0.999 57.200 56.287 -0.145 0.000 0.935 295 K CB -0.232 32.207 32.500 -0.102 0.000 0.715 295 K HN 0.107 nan 8.250 nan 0.000 0.439 296 E N 0.068 120.244 120.200 -0.040 0.000 2.047 296 E HA -0.172 4.178 4.350 0.000 0.000 0.191 296 E C 1.878 178.739 176.600 0.435 0.000 0.987 296 E CA 0.939 57.458 56.400 0.197 0.000 0.799 296 E CB -0.150 29.647 29.700 0.162 0.000 0.752 296 E HN 0.365 nan 8.360 nan 0.000 0.449 297 W N 1.648 122.996 121.300 0.079 0.000 2.302 297 W HA -0.204 4.456 4.660 0.000 0.000 0.320 297 W C 2.420 178.866 176.519 -0.121 0.000 1.241 297 W CA 1.015 58.263 57.345 -0.161 0.000 1.264 297 W CB -1.313 27.718 29.460 -0.714 0.000 1.154 297 W HN 0.155 nan 8.180 nan 0.000 0.483 298 K N 0.286 120.664 120.400 -0.037 0.000 2.063 298 K HA -0.198 4.122 4.320 0.000 0.000 0.208 298 K C 2.342 179.088 176.600 0.244 0.000 1.048 298 K CA 1.751 58.101 56.287 0.104 0.000 0.928 298 K CB -0.318 32.207 32.500 0.041 0.000 0.713 298 K HN -0.089 nan 8.250 nan 0.000 0.442 299 R N -0.547 120.111 120.500 0.263 0.000 2.081 299 R HA -0.145 4.195 4.340 0.000 0.000 0.235 299 R C 2.227 178.793 176.300 0.443 0.000 1.131 299 R CA 1.575 57.869 56.100 0.323 0.000 0.960 299 R CB -0.328 30.175 30.300 0.339 0.000 0.856 299 R HN 0.251 nan 8.270 nan 0.000 0.436 300 F N 0.488 120.612 119.950 0.290 0.000 2.102 300 F HA -0.060 4.467 4.527 0.000 0.000 0.298 300 F C 2.036 177.872 175.800 0.061 0.000 1.105 300 F CA 1.808 59.809 58.000 0.002 0.000 1.239 300 F CB -0.827 38.117 39.000 -0.094 0.000 0.991 300 F HN 0.044 nan 8.300 nan 0.000 0.474 301 G N 0.007 108.879 108.800 0.121 0.000 2.422 301 G HA2 -0.263 3.697 3.960 0.000 0.000 0.218 301 G HA3 -0.263 3.697 3.960 0.000 0.000 0.218 301 G C 1.825 176.717 174.900 -0.013 0.000 1.146 301 G CA 0.727 45.837 45.100 0.017 0.000 0.769 301 G HN 0.325 nan 8.290 nan 0.000 0.547 302 K N -0.170 120.274 120.400 0.074 0.000 2.148 302 K HA -0.052 4.269 4.320 0.000 0.000 0.204 302 K C 2.599 179.210 176.600 0.018 0.000 1.050 302 K CA 0.965 57.286 56.287 0.056 0.000 0.942 302 K CB -0.037 32.520 32.500 0.096 0.000 0.724 302 K HN 0.141 nan 8.250 nan 0.000 0.446 303 R N 1.531 122.043 120.500 0.021 0.000 2.075 303 R HA -0.018 4.322 4.340 0.000 0.000 0.232 303 R C 1.916 178.154 176.300 -0.103 0.000 1.126 303 R CA 1.130 57.232 56.100 0.003 0.000 0.963 303 R CB -0.407 29.959 30.300 0.110 0.000 0.858 303 R HN 0.120 nan 8.270 nan 0.000 0.435 304 I N 0.341 120.772 120.570 -0.233 0.000 2.099 304 I HA -0.318 3.852 4.170 0.000 0.000 0.239 304 I C 2.304 178.336 176.117 -0.141 0.000 1.066 304 I CA 1.760 62.906 61.300 -0.257 0.000 1.324 304 I CB -0.313 37.464 38.000 -0.373 0.000 1.037 304 I HN 0.190 nan 8.210 nan 0.000 0.401 305 R N 0.319 120.756 120.500 -0.105 0.000 2.159 305 R HA -0.225 4.116 4.340 0.000 0.000 0.237 305 R C 2.151 178.424 176.300 -0.044 0.000 1.131 305 R CA 1.369 57.431 56.100 -0.063 0.000 0.982 305 R CB -0.290 29.986 30.300 -0.039 0.000 0.868 305 R HN 0.448 nan 8.270 nan 0.000 0.453 306 E N 0.579 120.756 120.200 -0.038 0.000 2.107 306 E HA -0.119 4.231 4.350 0.000 0.000 0.191 306 E C 1.727 178.309 176.600 -0.029 0.000 0.982 306 E CA 0.767 57.153 56.400 -0.022 0.000 0.809 306 E CB 0.140 29.836 29.700 -0.007 0.000 0.756 306 E HN 0.284 nan 8.360 nan 0.000 0.459 307 L N 0.002 121.198 121.223 -0.045 0.000 2.131 307 L HA -0.061 4.279 4.340 0.000 0.000 0.206 307 L C 2.613 179.457 176.870 -0.045 0.000 1.087 307 L CA 1.455 56.268 54.840 -0.044 0.000 0.767 307 L CB -0.282 41.742 42.059 -0.058 0.000 0.917 307 L HN 0.269 nan 8.230 nan 0.000 0.441 308 T N -3.701 110.820 114.554 -0.054 0.000 3.100 308 T HA 0.179 4.529 4.350 0.000 0.000 0.253 308 T C 1.374 176.052 174.700 -0.037 0.000 1.118 308 T CA 0.462 62.533 62.100 -0.049 0.000 1.058 308 T CB 0.346 69.177 68.868 -0.061 0.000 0.953 308 T HN 0.433 nan 8.240 nan 0.000 0.515 309 G N 0.361 109.142 108.800 -0.032 0.000 2.171 309 G HA2 0.209 4.169 3.960 0.000 0.000 0.238 309 G HA3 0.209 4.169 3.960 0.000 0.000 0.238 309 G C 0.888 175.774 174.900 -0.023 0.000 1.039 309 G CA 0.193 45.279 45.100 -0.024 0.000 0.759 309 G HN 1.743 nan 8.290 nan 0.000 0.501 310 G N -1.624 107.159 108.800 -0.028 0.000 2.205 310 G HA2 -0.077 3.883 3.960 0.000 0.000 0.180 310 G HA3 -0.077 3.883 3.960 0.000 0.000 0.180 310 G C -0.079 174.800 174.900 -0.035 0.000 1.004 310 G CA 0.499 45.583 45.100 -0.026 0.000 0.670 310 G HN 0.998 nan 8.290 nan 0.000 0.496 311 E N 1.270 121.444 120.200 -0.043 0.000 2.204 311 E HA 0.511 4.861 4.350 0.000 0.000 0.276 311 E C -0.650 175.909 176.600 -0.068 0.000 0.974 311 E CA -0.907 55.464 56.400 -0.050 0.000 0.815 311 E CB 1.381 31.055 29.700 -0.044 0.000 1.119 311 E HN 0.223 nan 8.360 nan 0.000 0.393 312 D N 1.207 121.563 120.400 -0.074 0.000 2.447 312 D HA 0.187 4.827 4.640 0.000 0.000 0.265 312 D C 0.228 176.471 176.300 -0.093 0.000 1.250 312 D CA -0.225 53.717 54.000 -0.096 0.000 1.046 312 D CB 0.741 41.477 40.800 -0.106 0.000 1.095 312 D HN 0.235 nan 8.370 nan 0.000 0.555 313 I N 1.972 122.478 120.570 -0.107 0.000 2.396 313 I HA -0.011 4.159 4.170 0.000 0.000 0.289 313 I C 1.321 177.397 176.117 -0.067 0.000 1.056 313 I CA 0.071 61.316 61.300 -0.091 0.000 1.365 313 I CB 0.708 38.647 38.000 -0.102 0.000 1.407 313 I HN 0.196 nan 8.210 nan 0.000 0.509 314 D N 5.930 126.301 120.400 -0.048 0.000 2.103 314 D HA 0.059 4.699 4.640 0.000 0.000 0.199 314 D C 0.521 176.809 176.300 -0.019 0.000 0.978 314 D CA 1.639 55.619 54.000 -0.032 0.000 0.829 314 D CB 0.636 41.423 40.800 -0.022 0.000 0.981 314 D HN 0.375 nan 8.370 nan 0.000 0.464 315 I N 0.830 121.398 120.570 -0.004 0.000 2.533 315 I HA 0.141 4.311 4.170 0.000 0.000 0.290 315 I C -0.744 175.405 176.117 0.053 0.000 1.056 315 I CA -0.661 60.656 61.300 0.028 0.000 1.057 315 I CB 3.139 41.172 38.000 0.055 0.000 1.240 315 I HN -0.367 nan 8.210 nan 0.000 0.423 316 V N 6.033 125.987 119.914 0.067 0.000 2.394 316 V HA 0.253 4.373 4.120 0.000 0.000 0.282 316 V C -0.478 175.756 176.094 0.233 0.000 1.031 316 V CA -0.461 61.914 62.300 0.125 0.000 0.881 316 V CB 1.484 33.363 31.823 0.093 0.000 0.982 316 V HN 0.472 nan 8.190 nan 0.000 0.451 317 F N 4.697 124.747 119.950 0.167 0.000 2.451 317 F HA 0.357 4.884 4.527 0.000 0.000 0.356 317 F C 0.806 176.870 175.800 0.441 0.000 1.178 317 F CA -0.080 58.077 58.000 0.261 0.000 1.210 317 F CB 0.149 39.295 39.000 0.244 0.000 1.504 317 F HN 0.477 nan 8.300 nan 0.000 0.598 318 E N 3.323 123.633 120.200 0.183 0.000 2.313 318 E HA 0.180 4.530 4.350 0.000 0.000 0.272 318 E C -0.104 176.559 176.600 0.106 0.000 1.038 318 E CA 0.065 56.573 56.400 0.181 0.000 0.863 318 E CB 1.159 30.964 29.700 0.174 0.000 1.060 318 E HN 0.884 nan 8.360 nan 0.000 0.402 319 H N -0.722 118.369 119.070 0.035 0.000 2.872 319 H HA 0.162 4.718 4.556 0.000 0.000 0.193 319 H C -1.995 173.329 175.328 -0.007 0.000 1.020 319 H CA -0.173 55.883 56.048 0.012 0.000 0.884 319 H CB -0.734 29.059 29.762 0.051 0.000 0.896 319 H HN 0.282 nan 8.280 nan 0.000 0.606 320 P HA 0.078 nan 4.420 nan 0.000 0.217 320 P C 1.324 178.517 177.300 -0.178 0.000 1.150 320 P CA 2.896 65.838 63.100 -0.263 0.000 0.832 320 P CB 0.089 31.512 31.700 -0.461 0.000 0.787 321 G N -1.026 107.643 108.800 -0.218 0.000 2.662 321 G HA2 -0.318 3.642 3.960 0.000 0.000 0.236 321 G HA3 -0.318 3.642 3.960 0.000 0.000 0.236 321 G C 1.106 175.796 174.900 -0.351 0.000 1.212 321 G CA 0.197 45.174 45.100 -0.205 0.000 0.968 321 G HN 0.264 nan 8.290 nan 0.000 0.576 322 R N 0.636 121.010 120.500 -0.209 0.000 2.113 322 R HA -0.181 4.159 4.340 0.000 0.000 0.244 322 R C 2.445 178.841 176.300 0.159 0.000 1.142 322 R CA 2.778 58.840 56.100 -0.064 0.000 0.953 322 R CB -0.447 29.783 30.300 -0.117 0.000 0.860 322 R HN 0.556 nan 8.270 nan 0.000 0.438 323 E N -0.348 119.872 120.200 0.034 0.000 2.085 323 E HA -0.151 4.199 4.350 0.000 0.000 0.194 323 E C 1.510 178.263 176.600 0.254 0.000 0.994 323 E CA 2.345 58.867 56.400 0.203 0.000 0.801 323 E CB -0.048 29.662 29.700 0.016 0.000 0.743 323 E HN 0.571 nan 8.360 nan 0.000 0.453 324 T N -2.918 111.543 114.554 -0.156 0.000 2.985 324 T HA 0.115 4.465 4.350 0.000 0.000 0.254 324 T C 1.577 175.963 174.700 -0.524 0.000 1.021 324 T CA -0.031 61.735 62.100 -0.557 0.000 0.957 324 T CB -0.521 67.512 68.868 -1.392 0.000 1.047 324 T HN 0.117 nan 8.240 nan 0.000 0.511 325 F N 3.297 122.969 119.950 -0.464 0.000 2.069 325 F HA 0.123 4.650 4.527 0.000 0.000 0.298 325 F C 2.475 178.038 175.800 -0.394 0.000 1.113 325 F CA 1.681 59.421 58.000 -0.433 0.000 1.214 325 F CB -0.851 37.811 39.000 -0.564 0.000 0.978 325 F HN 0.256 nan 8.300 nan 0.000 0.474 326 G N -0.411 108.225 108.800 -0.274 0.000 2.469 326 G HA2 -0.321 3.639 3.960 0.000 0.000 0.219 326 G HA3 -0.321 3.639 3.960 0.000 0.000 0.219 326 G C 1.804 175.907 174.900 -1.329 0.000 1.150 326 G CA 1.041 45.777 45.100 -0.606 0.000 0.763 326 G HN 0.624 nan 8.290 nan 0.000 0.561 327 A N 0.443 122.532 122.820 -1.219 0.000 1.930 327 A HA 0.075 4.395 4.320 0.000 0.000 0.217 327 A C 2.714 179.950 177.584 -0.579 0.000 1.175 327 A CA 2.129 53.449 52.037 -1.194 0.000 0.627 327 A CB -0.563 17.482 19.000 -1.592 0.000 0.815 327 A HN 0.316 nan 8.150 nan 0.000 0.443 328 S N -0.308 115.119 115.700 -0.456 0.000 2.359 328 S HA -0.154 4.316 4.470 0.000 0.000 0.224 328 S C 1.913 176.283 174.600 -0.383 0.000 1.035 328 S CA 1.586 59.644 58.200 -0.236 0.000 1.018 328 S CB -0.524 62.533 63.200 -0.239 0.000 0.876 328 S HN 0.350 nan 8.310 nan 0.000 0.448 329 V N 0.587 120.124 119.914 -0.628 0.000 2.343 329 V HA -0.198 3.922 4.120 0.000 0.000 0.247 329 V C 1.890 177.747 176.094 -0.395 0.000 1.051 329 V CA 1.898 63.881 62.300 -0.527 0.000 1.036 329 V CB -0.784 30.692 31.823 -0.579 0.000 0.654 329 V HN 0.550 nan 8.190 nan 0.000 0.451 330 Y N 1.511 121.403 120.300 -0.681 0.000 2.097 330 Y HA -0.258 4.292 4.550 0.000 0.000 0.282 330 Y C 2.382 178.091 175.900 -0.318 0.000 1.152 330 Y CA 2.510 60.226 58.100 -0.640 0.000 1.136 330 Y CB -0.109 37.866 38.460 -0.808 0.000 0.975 330 Y HN 0.192 nan 8.280 nan 0.000 0.498 331 V N -2.306 117.488 119.914 -0.201 0.000 3.461 331 V HA 0.070 4.190 4.120 0.000 0.000 0.267 331 V C 0.739 176.719 176.094 -0.191 0.000 1.186 331 V CA 0.696 62.899 62.300 -0.162 0.000 1.154 331 V CB -1.255 30.573 31.823 0.008 0.000 0.802 331 V HN 0.256 nan 8.190 nan 0.000 0.474 332 T N 2.423 116.861 114.554 -0.194 0.000 2.930 332 T HA 0.212 4.562 4.350 0.000 0.000 0.306 332 T C 0.233 174.843 174.700 -0.149 0.000 1.045 332 T CA -0.054 61.956 62.100 -0.150 0.000 1.134 332 T CB 0.731 69.515 68.868 -0.140 0.000 0.961 332 T HN 0.606 nan 8.240 nan 0.000 0.545 333 R N 1.788 122.222 120.500 -0.110 0.000 2.694 333 R HA 0.117 4.457 4.340 0.000 0.000 0.268 333 R C 0.338 176.591 176.300 -0.079 0.000 1.061 333 R CA -0.498 55.546 56.100 -0.094 0.000 1.133 333 R CB 0.370 30.627 30.300 -0.070 0.000 1.020 333 R HN 0.531 nan 8.270 nan 0.000 0.475 334 K N 1.736 122.093 120.400 -0.071 0.000 2.473 334 K HA -0.088 4.232 4.320 0.000 0.000 0.277 334 K C 0.537 177.115 176.600 -0.037 0.000 1.052 334 K CA 1.538 57.794 56.287 -0.052 0.000 1.114 334 K CB -0.047 32.425 32.500 -0.047 0.000 0.869 334 K HN 0.821 nan 8.250 nan 0.000 0.481 335 G N 2.393 111.176 108.800 -0.028 0.000 2.176 335 G HA2 -0.234 3.726 3.960 0.000 0.000 0.253 335 G HA3 -0.234 3.726 3.960 0.000 0.000 0.253 335 G C 0.411 175.299 174.900 -0.020 0.000 0.979 335 G CA -0.084 45.006 45.100 -0.016 0.000 0.641 335 G HN 0.960 nan 8.290 nan 0.000 0.530 336 G N -1.085 107.696 108.800 -0.033 0.000 2.543 336 G HA2 0.625 4.585 3.960 0.000 0.000 0.290 336 G HA3 0.625 4.585 3.960 0.000 0.000 0.290 336 G C -0.218 174.662 174.900 -0.033 0.000 1.310 336 G CA 0.564 45.643 45.100 -0.035 0.000 1.025 336 G HN 0.697 nan 8.290 nan 0.000 0.502 337 T N -0.005 114.532 114.554 -0.028 0.000 2.861 337 T HA 0.490 4.840 4.350 0.000 0.000 0.287 337 T C -0.642 174.044 174.700 -0.023 0.000 1.003 337 T CA -0.073 62.015 62.100 -0.020 0.000 0.977 337 T CB 1.557 70.422 68.868 -0.004 0.000 0.996 337 T HN 0.265 nan 8.240 nan 0.000 0.448 338 I N 2.119 122.668 120.570 -0.035 0.000 2.354 338 I HA 0.423 4.593 4.170 0.000 0.000 0.292 338 I C 0.465 176.594 176.117 0.020 0.000 0.989 338 I CA -0.165 61.117 61.300 -0.030 0.000 1.188 338 I CB 1.903 39.824 38.000 -0.132 0.000 1.342 338 I HN 0.487 nan 8.210 nan 0.000 0.457 339 T N 4.461 119.036 114.554 0.035 0.000 2.792 339 T HA 0.569 4.919 4.350 0.000 0.000 0.280 339 T C -0.660 174.018 174.700 -0.037 0.000 0.990 339 T CA -0.346 61.754 62.100 0.001 0.000 0.960 339 T CB 0.757 69.625 68.868 -0.000 0.000 0.939 339 T HN 0.667 nan 8.240 nan 0.000 0.439 340 T N 1.850 116.392 114.554 -0.020 0.000 2.912 340 T HA 0.502 4.852 4.350 0.000 0.000 0.299 340 T C 0.600 175.267 174.700 -0.054 0.000 1.052 340 T CA -0.580 61.514 62.100 -0.009 0.000 0.996 340 T CB 0.513 69.452 68.868 0.118 0.000 1.070 340 T HN 0.843 nan 8.240 nan 0.000 0.465 341 C N 2.644 121.909 119.300 -0.059 0.000 4.015 341 C HA 0.893 5.353 4.460 0.000 0.000 0.323 341 C C 0.409 175.383 174.990 -0.026 0.000 1.724 341 C CA 0.298 59.286 59.018 -0.051 0.000 1.828 341 C CB -1.069 26.614 27.740 -0.095 0.000 3.083 341 C HN 1.078 nan 8.230 nan 0.000 0.640 342 A N 0.348 123.171 122.820 0.005 0.000 2.536 342 A HA 0.817 5.137 4.320 0.000 0.000 0.293 342 A C -0.533 177.079 177.584 0.046 0.000 1.119 342 A CA 0.109 52.155 52.037 0.014 0.000 0.654 342 A CB 0.404 19.433 19.000 0.049 0.000 1.291 342 A HN 0.524 nan 8.150 nan 0.000 0.439 343 S N 0.352 116.079 115.700 0.044 0.000 2.512 343 S HA 0.208 4.678 4.470 0.000 0.000 0.161 343 S C 0.913 175.538 174.600 0.041 0.000 1.383 343 S CA 0.273 58.525 58.200 0.086 0.000 1.248 343 S CB 0.203 63.498 63.200 0.158 0.000 1.488 343 S HN 1.187 nan 8.310 nan 0.000 0.382 344 T N -0.302 114.267 114.554 0.026 0.000 2.778 344 T HA -0.173 4.177 4.350 0.000 0.000 0.269 344 T C 2.023 176.729 174.700 0.010 0.000 1.050 344 T CA 1.915 64.027 62.100 0.021 0.000 1.137 344 T CB -0.447 68.431 68.868 0.017 0.000 0.860 344 T HN 0.552 nan 8.240 nan 0.000 0.468 345 S N 0.739 116.422 115.700 -0.028 0.000 2.527 345 S HA 0.476 4.946 4.470 0.000 0.000 0.222 345 S C 0.983 175.522 174.600 -0.101 0.000 0.985 345 S CA 0.038 58.201 58.200 -0.063 0.000 0.921 345 S CB -0.335 62.809 63.200 -0.094 0.000 0.772 345 S HN 1.322 nan 8.310 nan 0.000 0.529 346 G N 0.653 109.403 108.800 -0.083 0.000 2.326 346 G HA2 0.203 4.163 3.960 0.000 0.000 0.299 346 G HA3 0.203 4.163 3.960 0.000 0.000 0.299 346 G C -0.337 174.511 174.900 -0.087 0.000 1.643 346 G CA -0.336 44.663 45.100 -0.168 0.000 0.916 346 G HN 0.453 nan 8.290 nan 0.000 0.700 347 Y N 0.229 120.508 120.300 -0.035 0.000 2.544 347 Y HA 0.498 5.048 4.550 0.000 0.000 0.286 347 Y C 1.483 177.363 175.900 -0.033 0.000 1.141 347 Y CA -0.318 57.749 58.100 -0.055 0.000 1.299 347 Y CB 0.296 38.679 38.460 -0.128 0.000 1.030 347 Y HN 0.267 nan 8.280 nan 0.000 0.543 348 M N 3.338 122.865 119.600 -0.123 0.000 2.725 348 M HA 0.121 4.601 4.480 0.000 0.000 0.322 348 M C -0.685 175.703 176.300 0.148 0.000 1.393 348 M CA -0.294 55.009 55.300 0.006 0.000 1.452 348 M CB -1.411 31.134 32.600 -0.093 0.000 1.242 348 M HN 0.365 nan 8.290 nan 0.000 0.487 349 H N 1.231 120.283 119.070 -0.030 0.000 2.764 349 H HA 0.182 4.738 4.556 0.000 0.000 0.341 349 H C -0.100 175.350 175.328 0.204 0.000 1.072 349 H CA 0.057 56.103 56.048 -0.004 0.000 1.444 349 H CB 1.295 30.846 29.762 -0.353 0.000 1.458 349 H HN 0.506 nan 8.280 nan 0.000 0.572 350 E N 3.641 124.114 120.200 0.455 0.000 2.224 350 E HA 0.212 4.562 4.350 0.000 0.000 0.265 350 E C -1.543 175.339 176.600 0.470 0.000 0.878 350 E CA -0.787 55.871 56.400 0.429 0.000 0.759 350 E CB 1.200 31.162 29.700 0.437 0.000 1.164 350 E HN 0.541 nan 8.360 nan 0.000 0.414 351 Y N 1.067 121.530 120.300 0.271 0.000 2.615 351 Y HA 0.484 5.034 4.550 0.000 0.000 0.341 351 Y C -1.194 174.804 175.900 0.164 0.000 1.089 351 Y CA -1.472 56.717 58.100 0.149 0.000 1.049 351 Y CB 1.134 39.680 38.460 0.144 0.000 1.296 351 Y HN 0.238 nan 8.280 nan 0.000 0.470 352 D N 1.762 122.231 120.400 0.116 0.000 2.380 352 D HA 0.101 4.741 4.640 0.000 0.000 0.230 352 D C 0.308 176.730 176.300 0.204 0.000 1.154 352 D CA 0.139 54.235 54.000 0.160 0.000 0.859 352 D CB 0.532 41.595 40.800 0.437 0.000 1.045 352 D HN 0.856 nan 8.370 nan 0.000 0.495 353 N N 3.573 122.276 118.700 0.005 0.000 2.381 353 N HA -0.117 4.623 4.740 0.000 0.000 0.182 353 N C 1.311 176.917 175.510 0.160 0.000 1.025 353 N CA 0.430 53.625 53.050 0.242 0.000 0.888 353 N CB 0.272 38.909 38.487 0.251 0.000 0.965 353 N HN 0.388 nan 8.380 nan 0.000 0.438 354 R N -0.450 119.936 120.500 -0.191 0.000 2.117 354 R HA -0.177 4.163 4.340 0.000 0.000 0.243 354 R C 1.614 177.469 176.300 -0.741 0.000 1.143 354 R CA 1.536 57.062 56.100 -0.956 0.000 0.968 354 R CB -0.385 29.478 30.300 -0.728 0.000 0.863 354 R HN 0.406 nan 8.270 nan 0.000 0.444 355 Y N 0.048 120.215 120.300 -0.222 0.000 2.373 355 Y HA -0.098 4.452 4.550 0.000 0.000 0.293 355 Y C 2.201 178.036 175.900 -0.109 0.000 1.129 355 Y CA 0.610 58.618 58.100 -0.154 0.000 1.226 355 Y CB 0.016 38.433 38.460 -0.072 0.000 1.000 355 Y HN 0.061 nan 8.280 nan 0.000 0.549 356 L N -0.635 120.675 121.223 0.144 0.000 2.034 356 L HA -0.155 4.185 4.340 0.000 0.000 0.203 356 L C 2.254 179.217 176.870 0.154 0.000 1.074 356 L CA 2.129 57.070 54.840 0.169 0.000 0.748 356 L CB -1.144 41.122 42.059 0.345 0.000 0.905 356 L HN 0.560 nan 8.230 nan 0.000 0.439 357 W N 0.823 122.177 121.300 0.090 0.000 2.381 357 W HA -0.132 4.528 4.660 0.000 0.000 0.301 357 W C 2.106 178.634 176.519 0.015 0.000 1.205 357 W CA 0.990 58.364 57.345 0.049 0.000 1.285 357 W CB -0.954 28.535 29.460 0.048 0.000 1.133 357 W HN -0.010 nan 8.180 nan 0.000 0.521 358 M N 0.762 120.054 119.600 -0.514 0.000 2.394 358 M HA -0.052 4.428 4.480 0.000 0.000 0.264 358 M C 1.528 177.734 176.300 -0.158 0.000 1.073 358 M CA 1.503 56.575 55.300 -0.381 0.000 1.111 358 M CB -0.283 31.937 32.600 -0.633 0.000 1.401 358 M HN -0.049 nan 8.290 nan 0.000 0.448 359 S N -0.010 115.614 115.700 -0.126 0.000 2.557 359 S HA 0.223 4.693 4.470 0.000 0.000 0.223 359 S C 0.289 174.877 174.600 -0.020 0.000 0.969 359 S CA -0.231 57.927 58.200 -0.069 0.000 0.927 359 S CB 0.272 63.428 63.200 -0.073 0.000 0.806 359 S HN 0.354 nan 8.310 nan 0.000 0.489 360 L N 1.261 122.496 121.223 0.020 0.000 3.597 360 L HA -0.186 4.154 4.340 0.000 0.000 0.440 360 L C 0.061 176.947 176.870 0.027 0.000 1.277 360 L CA 1.065 55.932 54.840 0.045 0.000 0.852 360 L CB -2.407 39.672 42.059 0.034 0.000 1.708 360 L HN 0.366 nan 8.230 nan 0.000 0.885 361 K N 1.020 121.435 120.400 0.025 0.000 2.132 361 K HA 0.769 5.089 4.320 0.000 0.000 0.241 361 K C 0.621 177.229 176.600 0.012 0.000 1.000 361 K CA -0.820 55.467 56.287 -0.001 0.000 0.911 361 K CB 1.583 34.063 32.500 -0.033 0.000 1.093 361 K HN 0.347 nan 8.250 nan 0.000 0.460 362 R N 0.511 121.006 120.500 -0.010 0.000 2.651 362 R HA 0.475 4.815 4.340 0.000 0.000 0.278 362 R C -1.161 175.129 176.300 -0.016 0.000 1.010 362 R CA -0.743 55.357 56.100 0.001 0.000 0.896 362 R CB 0.690 30.998 30.300 0.013 0.000 1.211 362 R HN 0.442 nan 8.270 nan 0.000 0.456 363 I N 3.938 124.507 120.570 -0.003 0.000 2.328 363 I HA 0.327 4.497 4.170 0.000 0.000 0.287 363 I C -0.234 175.902 176.117 0.031 0.000 1.012 363 I CA -0.659 60.655 61.300 0.023 0.000 1.195 363 I CB 1.314 39.350 38.000 0.059 0.000 1.350 363 I HN 0.459 nan 8.210 nan 0.000 0.464 364 I N 5.946 126.532 120.570 0.027 0.000 2.328 364 I HA 0.332 4.502 4.170 0.000 0.000 0.287 364 I C 0.871 176.996 176.117 0.013 0.000 1.012 364 I CA -0.427 60.883 61.300 0.017 0.000 1.195 364 I CB 1.361 39.367 38.000 0.011 0.000 1.350 364 I HN 0.585 nan 8.210 nan 0.000 0.464 365 G N 3.918 112.720 108.800 0.004 0.000 2.380 365 G HA2 0.370 4.330 3.960 0.000 0.000 0.262 365 G HA3 0.370 4.330 3.960 0.000 0.000 0.262 365 G C -0.415 174.488 174.900 0.005 0.000 1.243 365 G CA -0.052 45.042 45.100 -0.011 0.000 0.865 365 G HN 0.527 nan 8.290 nan 0.000 0.513 366 S N 0.698 116.402 115.700 0.007 0.000 2.632 366 S HA 0.703 5.173 4.470 0.000 0.000 0.289 366 S C -1.221 173.441 174.600 0.104 0.000 1.115 366 S CA -0.808 57.419 58.200 0.044 0.000 0.889 366 S CB 1.697 64.907 63.200 0.016 0.000 1.116 366 S HN 0.789 nan 8.310 nan 0.000 0.486 367 H N 1.725 120.793 119.070 -0.003 0.000 3.154 367 H HA 0.337 4.893 4.556 0.000 0.000 0.330 367 H C -0.540 174.864 175.328 0.125 0.000 1.033 367 H CA -0.476 55.566 56.048 -0.011 0.000 1.393 367 H CB 0.289 30.090 29.762 0.064 0.000 1.951 367 H HN 0.695 nan 8.280 nan 0.000 0.466 368 F N 1.329 121.161 119.950 -0.196 0.000 1.692 368 F HA -0.267 4.260 4.527 0.000 0.000 0.191 368 F C 0.416 176.214 175.800 -0.003 0.000 0.146 368 F CA 1.832 59.750 58.000 -0.137 0.000 0.579 368 F CB -1.364 37.491 39.000 -0.240 0.000 2.449 368 F HN 0.696 nan 8.300 nan 0.000 0.549 369 A N -0.180 122.810 122.820 0.283 0.000 2.589 369 A HA 0.623 4.943 4.320 0.000 0.000 0.296 369 A C -0.955 176.711 177.584 0.136 0.000 1.062 369 A CA -0.297 51.848 52.037 0.180 0.000 0.686 369 A CB 1.158 20.257 19.000 0.165 0.000 1.282 369 A HN 1.108 nan 8.150 nan 0.000 0.404 370 N N 0.146 118.911 118.700 0.108 0.000 2.381 370 N HA 0.174 4.914 4.740 0.000 0.000 0.254 370 N C 0.708 176.247 175.510 0.048 0.000 1.264 370 N CA -0.319 52.785 53.050 0.090 0.000 0.942 370 N CB 0.120 38.661 38.487 0.090 0.000 1.190 370 N HN 0.576 nan 8.380 nan 0.000 0.495 371 Y N -0.006 120.220 120.300 -0.124 0.000 2.151 371 Y HA -0.198 4.352 4.550 0.000 0.000 0.284 371 Y C 2.380 178.216 175.900 -0.106 0.000 1.166 371 Y CA 1.700 59.672 58.100 -0.214 0.000 1.163 371 Y CB -0.386 38.042 38.460 -0.054 0.000 0.974 371 Y HN 0.682 nan 8.280 nan 0.000 0.511 372 R N 0.209 120.718 120.500 0.014 0.000 2.073 372 R HA -0.188 4.152 4.340 0.000 0.000 0.234 372 R C 2.177 178.501 176.300 0.039 0.000 1.134 372 R CA 2.029 58.105 56.100 -0.040 0.000 0.952 372 R CB -0.183 30.107 30.300 -0.018 0.000 0.850 372 R HN 0.460 nan 8.270 nan 0.000 0.433 373 E N -0.309 119.941 120.200 0.083 0.000 2.106 373 E HA -0.160 4.190 4.350 0.000 0.000 0.192 373 E C 1.901 178.492 176.600 -0.014 0.000 0.984 373 E CA 1.100 57.592 56.400 0.153 0.000 0.806 373 E CB -0.084 29.763 29.700 0.245 0.000 0.750 373 E HN 0.422 nan 8.360 nan 0.000 0.458 374 A N 0.756 123.563 122.820 -0.022 0.000 1.898 374 A HA -0.206 4.114 4.320 0.000 0.000 0.216 374 A C 2.033 179.577 177.584 -0.068 0.000 1.181 374 A CA 1.266 53.262 52.037 -0.068 0.000 0.620 374 A CB -0.722 18.153 19.000 -0.208 0.000 0.819 374 A HN 0.405 nan 8.150 nan 0.000 0.442 375 Y N 0.788 120.996 120.300 -0.153 0.000 2.181 375 Y HA -0.192 4.358 4.550 0.000 0.000 0.288 375 Y C 2.223 178.009 175.900 -0.190 0.000 1.146 375 Y CA 2.285 60.295 58.100 -0.150 0.000 1.164 375 Y CB -0.237 38.089 38.460 -0.225 0.000 0.982 375 Y HN 0.461 nan 8.280 nan 0.000 0.515 376 E N -0.080 120.049 120.200 -0.118 0.000 2.106 376 E HA -0.166 4.184 4.350 0.000 0.000 0.192 376 E C 2.320 178.558 176.600 -0.602 0.000 0.984 376 E CA 0.860 57.073 56.400 -0.311 0.000 0.806 376 E CB -0.267 29.266 29.700 -0.279 0.000 0.750 376 E HN 0.587 nan 8.360 nan 0.000 0.458 377 A N 1.606 123.991 122.820 -0.725 0.000 1.841 377 A HA -0.244 4.076 4.320 0.000 0.000 0.214 377 A C 1.997 179.462 177.584 -0.198 0.000 1.195 377 A CA 1.825 53.581 52.037 -0.468 0.000 0.611 377 A CB -0.762 18.089 19.000 -0.249 0.000 0.835 377 A HN 0.197 nan 8.150 nan 0.000 0.443 378 N N -0.407 118.166 118.700 -0.212 0.000 2.205 378 N HA -0.203 4.537 4.740 0.000 0.000 0.186 378 N C 1.848 177.213 175.510 -0.241 0.000 1.015 378 N CA 1.698 54.636 53.050 -0.188 0.000 0.862 378 N CB -0.295 38.089 38.487 -0.171 0.000 0.986 378 N HN 0.534 nan 8.380 nan 0.000 0.429 379 R N -0.007 120.273 120.500 -0.365 0.000 2.092 379 R HA 0.007 4.347 4.340 0.000 0.000 0.231 379 R C 1.821 178.019 176.300 -0.170 0.000 1.119 379 R CA 0.887 56.789 56.100 -0.331 0.000 0.970 379 R CB -0.193 29.860 30.300 -0.412 0.000 0.864 379 R HN 0.292 nan 8.270 nan 0.000 0.440 380 L N 0.407 121.556 121.223 -0.124 0.000 2.275 380 L HA -0.105 4.235 4.340 0.000 0.000 0.215 380 L C 2.154 178.967 176.870 -0.095 0.000 1.119 380 L CA 0.767 55.579 54.840 -0.047 0.000 0.790 380 L CB -0.137 41.986 42.059 0.108 0.000 0.919 380 L HN 0.266 nan 8.230 nan 0.000 0.443 381 I N -0.397 120.117 120.570 -0.094 0.000 2.277 381 I HA -0.185 3.985 4.170 0.000 0.000 0.243 381 I C 2.791 178.898 176.117 -0.016 0.000 1.094 381 I CA 0.937 62.187 61.300 -0.083 0.000 1.393 381 I CB -0.407 37.563 38.000 -0.050 0.000 1.078 381 I HN 0.143 nan 8.210 nan 0.000 0.417 382 A N 0.783 123.590 122.820 -0.021 0.000 1.948 382 A HA -0.231 4.089 4.320 0.000 0.000 0.220 382 A C 2.130 179.654 177.584 -0.099 0.000 1.177 382 A CA 1.685 53.729 52.037 0.011 0.000 0.636 382 A CB -0.455 18.512 19.000 -0.055 0.000 0.815 382 A HN 0.330 nan 8.150 nan 0.000 0.449 383 K N -1.296 119.024 120.400 -0.133 0.000 2.444 383 K HA 0.169 4.489 4.320 0.000 0.000 0.193 383 K C 0.971 177.422 176.600 -0.247 0.000 1.024 383 K CA 0.546 56.741 56.287 -0.153 0.000 1.077 383 K CB -0.181 32.263 32.500 -0.093 0.000 0.833 383 K HN 0.717 nan 8.250 nan 0.000 0.517 384 G N 2.472 111.051 108.800 -0.367 0.000 2.198 384 G HA2 -0.294 3.666 3.960 0.000 0.000 0.260 384 G HA3 -0.294 3.666 3.960 0.000 0.000 0.260 384 G C 0.715 175.243 174.900 -0.620 0.000 1.025 384 G CA 0.467 45.185 45.100 -0.636 0.000 0.769 384 G HN 0.294 nan 8.290 nan 0.000 0.507 385 K N -1.091 119.070 120.400 -0.399 0.000 2.284 385 K HA 0.258 4.578 4.320 0.000 0.000 0.198 385 K C 0.843 177.202 176.600 -0.401 0.000 1.048 385 K CA 0.495 56.612 56.287 -0.284 0.000 0.987 385 K CB 0.638 33.077 32.500 -0.102 0.000 0.800 385 K HN 0.408 nan 8.250 nan 0.000 0.486 386 I N 1.468 121.746 120.570 -0.487 0.000 2.545 386 I HA 0.243 4.413 4.170 0.000 0.000 0.292 386 I C -0.225 175.582 176.117 -0.517 0.000 1.040 386 I CA -0.687 60.337 61.300 -0.461 0.000 1.068 386 I CB 1.637 39.431 38.000 -0.344 0.000 1.251 386 I HN 0.035 nan 8.210 nan 0.000 0.424 387 H N 4.508 123.528 119.070 -0.084 0.000 2.569 387 H HA 0.436 4.992 4.556 0.000 0.000 0.357 387 H C -2.396 172.906 175.328 -0.044 0.000 1.153 387 H CA -1.881 54.141 56.048 -0.043 0.000 1.193 387 H CB 1.974 31.716 29.762 -0.033 0.000 1.602 387 H HN 0.172 nan 8.280 nan 0.000 0.523 388 P HA -0.004 nan 4.420 nan 0.000 0.269 388 P C 0.474 177.721 177.300 -0.088 0.000 1.215 388 P CA -0.069 63.066 63.100 0.060 0.000 0.780 388 P CB 0.516 32.236 31.700 0.033 0.000 0.898 389 T N -0.603 113.808 114.554 -0.238 0.000 3.256 389 T HA 0.311 4.661 4.350 0.000 0.000 0.249 389 T C 0.339 174.865 174.700 -0.290 0.000 0.975 389 T CA -0.502 61.222 62.100 -0.626 0.000 1.011 389 T CB -0.823 67.146 68.868 -1.499 0.000 1.127 389 T HN 0.168 nan 8.240 nan 0.000 0.543 390 L N 1.583 122.762 121.223 -0.073 0.000 2.490 390 L HA 0.229 4.569 4.340 0.000 0.000 0.274 390 L C 1.328 178.221 176.870 0.037 0.000 1.201 390 L CA 0.044 54.876 54.840 -0.014 0.000 0.869 390 L CB 1.358 43.416 42.059 -0.001 0.000 1.123 390 L HN 0.532 nan 8.230 nan 0.000 0.484 391 S N 2.320 118.018 115.700 -0.003 0.000 2.731 391 S HA 0.270 4.740 4.470 0.000 0.000 0.244 391 S C 0.286 174.797 174.600 -0.149 0.000 1.084 391 S CA 0.724 58.909 58.200 -0.025 0.000 0.877 391 S CB 0.338 63.522 63.200 -0.026 0.000 0.798 391 S HN 0.658 nan 8.310 nan 0.000 0.496 392 K N 0.392 120.679 120.400 -0.188 0.000 2.562 392 K HA 0.621 4.941 4.320 0.000 0.000 0.267 392 K C -1.151 175.354 176.600 -0.158 0.000 0.938 392 K CA -0.552 55.594 56.287 -0.235 0.000 0.840 392 K CB 0.988 33.247 32.500 -0.402 0.000 1.390 392 K HN 0.140 nan 8.250 nan 0.000 0.428 393 T N 2.116 116.553 114.554 -0.195 0.000 2.809 393 T HA 0.633 4.983 4.350 0.000 0.000 0.284 393 T C -0.890 173.692 174.700 -0.196 0.000 0.992 393 T CA -0.345 61.695 62.100 -0.101 0.000 0.957 393 T CB 0.127 68.971 68.868 -0.040 0.000 0.942 393 T HN 0.435 nan 8.240 nan 0.000 0.439 394 Y N 1.358 121.651 120.300 -0.012 0.000 2.488 394 Y HA 0.528 5.078 4.550 0.000 0.000 0.325 394 Y C 1.383 177.284 175.900 0.002 0.000 1.204 394 Y CA -0.773 57.326 58.100 -0.003 0.000 1.229 394 Y CB 1.191 39.649 38.460 -0.003 0.000 1.274 394 Y HN 0.734 nan 8.280 nan 0.000 0.493 395 S N 0.692 116.500 115.700 0.180 0.000 2.641 395 S HA 0.144 4.614 4.470 0.000 0.000 0.261 395 S C 1.057 175.711 174.600 0.090 0.000 1.257 395 S CA -0.646 57.615 58.200 0.102 0.000 0.983 395 S CB 0.393 63.638 63.200 0.075 0.000 0.990 395 S HN 0.813 nan 8.310 nan 0.000 0.572 396 L N 0.984 122.240 121.223 0.055 0.000 2.017 396 L HA -0.133 4.207 4.340 0.000 0.000 0.208 396 L C 2.676 179.562 176.870 0.026 0.000 1.073 396 L CA 2.259 57.122 54.840 0.038 0.000 0.745 396 L CB -0.752 41.327 42.059 0.034 0.000 0.894 396 L HN 0.963 nan 8.230 nan 0.000 0.432 397 E N -0.733 119.485 120.200 0.028 0.000 2.516 397 E HA -0.169 4.181 4.350 0.000 0.000 0.199 397 E C 0.668 177.275 176.600 0.011 0.000 1.069 397 E CA 0.423 56.832 56.400 0.014 0.000 0.876 397 E CB -0.024 29.686 29.700 0.016 0.000 0.843 397 E HN 0.566 nan 8.360 nan 0.000 0.530 398 E N 0.554 120.773 120.200 0.033 0.000 2.569 398 E HA 0.090 4.440 4.350 0.000 0.000 0.205 398 E C 0.543 177.086 176.600 -0.094 0.000 1.006 398 E CA -0.110 56.306 56.400 0.025 0.000 0.985 398 E CB 0.722 30.534 29.700 0.186 0.000 1.060 398 E HN 0.163 nan 8.360 nan 0.000 0.460 399 T N -0.052 114.452 114.554 -0.083 0.000 2.746 399 T HA -0.145 4.205 4.350 0.000 0.000 0.267 399 T C 1.978 176.571 174.700 -0.178 0.000 1.039 399 T CA 1.362 63.386 62.100 -0.126 0.000 1.142 399 T CB -0.320 68.502 68.868 -0.077 0.000 0.866 399 T HN 0.422 nan 8.240 nan 0.000 0.444 400 G N 1.065 109.776 108.800 -0.148 0.000 2.469 400 G HA2 -0.325 3.635 3.960 0.000 0.000 0.219 400 G HA3 -0.325 3.635 3.960 0.000 0.000 0.219 400 G C 1.561 176.376 174.900 -0.141 0.000 1.150 400 G CA 1.338 46.352 45.100 -0.143 0.000 0.763 400 G HN 0.430 nan 8.290 nan 0.000 0.561 401 Q N 0.748 120.431 119.800 -0.195 0.000 2.084 401 Q HA 0.109 4.449 4.340 0.000 0.000 0.202 401 Q C 2.684 178.462 176.000 -0.370 0.000 0.978 401 Q CA 2.011 57.686 55.803 -0.212 0.000 0.844 401 Q CB -0.704 27.904 28.738 -0.216 0.000 0.898 401 Q HN 0.388 nan 8.270 nan 0.000 0.426 402 A N 0.070 122.474 122.820 -0.693 0.000 1.930 402 A HA 0.006 4.326 4.320 0.000 0.000 0.217 402 A C 2.254 179.698 177.584 -0.233 0.000 1.175 402 A CA 1.713 53.373 52.037 -0.628 0.000 0.627 402 A CB -1.045 17.637 19.000 -0.530 0.000 0.815 402 A HN 0.500 nan 8.150 nan 0.000 0.443 403 A N -1.248 121.466 122.820 -0.177 0.000 1.877 403 A HA -0.114 4.206 4.320 0.000 0.000 0.216 403 A C 2.141 179.698 177.584 -0.045 0.000 1.186 403 A CA 1.657 53.624 52.037 -0.115 0.000 0.620 403 A CB -0.887 18.040 19.000 -0.121 0.000 0.822 403 A HN 0.742 nan 8.150 nan 0.000 0.443 404 Y N 1.312 121.537 120.300 -0.126 0.000 2.165 404 Y HA -0.249 4.301 4.550 0.000 0.000 0.286 404 Y C 1.819 177.704 175.900 -0.025 0.000 1.155 404 Y CA 2.029 60.095 58.100 -0.057 0.000 1.164 404 Y CB -0.413 38.006 38.460 -0.068 0.000 0.978 404 Y HN 0.370 nan 8.280 nan 0.000 0.513 405 D N -0.455 119.876 120.400 -0.115 0.000 2.104 405 D HA -0.194 4.446 4.640 0.000 0.000 0.194 405 D C 2.360 178.596 176.300 -0.108 0.000 0.994 405 D CA 1.931 55.870 54.000 -0.103 0.000 0.830 405 D CB -0.417 40.447 40.800 0.107 0.000 0.959 405 D HN 0.314 nan 8.370 nan 0.000 0.452 406 V N 0.134 119.996 119.914 -0.087 0.000 2.427 406 V HA -0.200 3.920 4.120 0.000 0.000 0.248 406 V C 2.307 178.353 176.094 -0.079 0.000 1.051 406 V CA 1.546 63.785 62.300 -0.101 0.000 1.048 406 V CB -0.535 31.188 31.823 -0.168 0.000 0.666 406 V HN 0.410 nan 8.190 nan 0.000 0.456 407 H N 0.821 119.766 119.070 -0.208 0.000 2.363 407 H HA -0.128 4.428 4.556 0.000 0.000 0.301 407 H C 2.422 177.624 175.328 -0.209 0.000 1.074 407 H CA 1.742 57.662 56.048 -0.214 0.000 1.354 407 H CB 0.324 29.951 29.762 -0.224 0.000 1.397 407 H HN 0.376 nan 8.280 nan 0.000 0.516 408 R N 1.232 121.492 120.500 -0.401 0.000 2.189 408 R HA -0.095 4.245 4.340 0.000 0.000 0.218 408 R C 1.304 177.445 176.300 -0.265 0.000 1.074 408 R CA 1.208 57.046 56.100 -0.438 0.000 0.991 408 R CB -1.253 28.673 30.300 -0.623 0.000 0.883 408 R HN 0.740 nan 8.270 nan 0.000 0.457 409 N N -3.457 115.135 118.700 -0.180 0.000 2.783 409 N HA -0.159 4.581 4.740 0.000 0.000 0.247 409 N C 0.610 176.066 175.510 -0.089 0.000 1.089 409 N CA 0.994 53.999 53.050 -0.075 0.000 0.690 409 N CB -1.913 36.561 38.487 -0.022 0.000 0.991 409 N HN 0.657 nan 8.380 nan 0.000 0.552 410 L N -1.556 119.576 121.223 -0.152 0.000 2.478 410 L HA 0.193 4.533 4.340 0.000 0.000 0.223 410 L C 1.017 177.635 176.870 -0.421 0.000 1.140 410 L CA 1.510 56.184 54.840 -0.276 0.000 0.842 410 L CB -0.611 41.244 42.059 -0.339 0.000 0.953 410 L HN 0.486 nan 8.230 nan 0.000 0.452 411 H N -1.761 117.319 119.070 0.017 0.000 2.768 411 H HA 0.529 5.085 4.556 0.000 0.000 0.371 411 H C 0.016 175.389 175.328 0.076 0.000 1.151 411 H CA -0.653 55.425 56.048 0.050 0.000 1.165 411 H CB 2.259 32.057 29.762 0.061 0.000 1.722 411 H HN 0.177 nan 8.280 nan 0.000 0.543 412 Q N 1.357 121.307 119.800 0.251 0.000 2.204 412 Q HA 0.115 4.455 4.340 0.000 0.000 0.198 412 Q C 1.132 177.314 176.000 0.305 0.000 0.946 412 Q CA 0.351 56.308 55.803 0.257 0.000 0.859 412 Q CB 0.147 29.031 28.738 0.244 0.000 0.946 412 Q HN 0.737 nan 8.270 nan 0.000 0.474 413 G N 1.436 110.449 108.800 0.355 0.000 2.476 413 G HA2 0.197 4.157 3.960 0.000 0.000 0.269 413 G HA3 0.197 4.157 3.960 0.000 0.000 0.269 413 G C -0.182 174.738 174.900 0.034 0.000 1.195 413 G CA -0.524 44.675 45.100 0.164 0.000 0.843 413 G HN -0.122 nan 8.290 nan 0.000 0.545 414 K N 0.082 120.449 120.400 -0.054 0.000 2.550 414 K HA -0.010 4.310 4.320 0.000 0.000 0.280 414 K C 0.148 176.735 176.600 -0.023 0.000 0.987 414 K CA 0.184 56.454 56.287 -0.029 0.000 1.048 414 K CB 0.970 33.466 32.500 -0.008 0.000 0.879 414 K HN 0.134 nan 8.250 nan 0.000 0.491 415 V N 2.833 122.735 119.914 -0.020 0.000 2.406 415 V HA 0.298 4.419 4.120 0.000 0.000 0.272 415 V C 0.981 177.091 176.094 0.028 0.000 1.043 415 V CA -0.623 61.681 62.300 0.006 0.000 0.915 415 V CB 1.317 33.163 31.823 0.037 0.000 0.988 415 V HN 0.837 nan 8.190 nan 0.000 0.466 416 G N 3.356 112.184 108.800 0.047 0.000 2.434 416 G HA2 0.640 4.600 3.960 0.000 0.000 0.330 416 G HA3 0.640 4.600 3.960 0.000 0.000 0.330 416 G C -1.152 173.807 174.900 0.098 0.000 1.155 416 G CA -0.513 44.620 45.100 0.055 0.000 0.917 416 G HN 0.571 nan 8.290 nan 0.000 0.493 417 V N 1.631 121.592 119.914 0.079 0.000 2.569 417 V HA 0.312 4.432 4.120 0.000 0.000 0.301 417 V C 0.032 176.167 176.094 0.068 0.000 1.044 417 V CA -0.628 61.725 62.300 0.089 0.000 0.874 417 V CB 1.558 33.417 31.823 0.060 0.000 1.002 417 V HN 0.630 nan 8.190 nan 0.000 0.424 418 L N 3.447 124.710 121.223 0.067 0.000 2.416 418 L HA 0.253 4.593 4.340 0.000 0.000 0.272 418 L C 0.683 177.570 176.870 0.029 0.000 1.161 418 L CA 0.010 54.877 54.840 0.045 0.000 0.845 418 L CB 0.780 42.865 42.059 0.042 0.000 1.119 418 L HN 0.826 nan 8.230 nan 0.000 0.464 419 C N 2.011 121.312 119.300 0.001 0.000 3.162 419 C HA 0.120 4.580 4.460 0.000 0.000 0.253 419 C C 2.135 177.112 174.990 -0.021 0.000 1.906 419 C CA -0.304 58.713 59.018 -0.002 0.000 1.580 419 C CB -0.253 27.485 27.740 -0.004 0.000 1.529 419 C HN 0.805 nan 8.230 nan 0.000 0.769 420 L N 1.297 122.476 121.223 -0.073 0.000 2.307 420 L HA 0.206 4.546 4.340 0.000 0.000 0.211 420 L C 1.387 178.204 176.870 -0.087 0.000 1.099 420 L CA 0.217 55.007 54.840 -0.083 0.000 0.816 420 L CB -0.416 41.564 42.059 -0.131 0.000 0.952 420 L HN 0.338 nan 8.230 nan 0.000 0.455 421 A N 0.743 123.494 122.820 -0.116 0.000 2.537 421 A HA 0.118 4.438 4.320 0.000 0.000 0.260 421 A C -1.606 175.978 177.584 -0.001 0.000 1.082 421 A CA -0.838 51.160 52.037 -0.065 0.000 0.765 421 A CB -0.213 18.769 19.000 -0.031 0.000 1.019 421 A HN 0.075 nan 8.150 nan 0.000 0.507 422 P HA -0.033 nan 4.420 nan 0.000 0.226 422 P C 0.035 177.354 177.300 0.032 0.000 1.153 422 P CA 1.391 64.504 63.100 0.023 0.000 0.777 422 P CB 0.182 31.898 31.700 0.026 0.000 0.794 423 E N -2.175 118.053 120.200 0.047 0.000 2.429 423 E HA 0.333 4.683 4.350 0.000 0.000 0.280 423 E C -1.265 175.374 176.600 0.065 0.000 1.068 423 E CA -1.038 55.390 56.400 0.046 0.000 0.837 423 E CB 0.817 30.542 29.700 0.041 0.000 1.357 423 E HN -0.090 nan 8.360 nan 0.000 0.455 424 E N -0.270 119.958 120.200 0.046 0.000 2.313 424 E HA 0.473 4.823 4.350 0.000 0.000 0.276 424 E C 0.404 177.035 176.600 0.051 0.000 1.031 424 E CA 0.274 56.703 56.400 0.049 0.000 0.857 424 E CB 1.123 30.833 29.700 0.017 0.000 1.040 424 E HN 0.848 nan 8.360 nan 0.000 0.408 425 G N 2.414 111.251 108.800 0.061 0.000 2.192 425 G HA2 -0.204 3.756 3.960 0.000 0.000 0.193 425 G HA3 -0.204 3.756 3.960 0.000 0.000 0.193 425 G C -0.026 174.897 174.900 0.038 0.000 0.999 425 G CA -0.585 44.536 45.100 0.036 0.000 0.659 425 G HN 0.335 nan 8.290 nan 0.000 0.503 426 L N -0.195 121.090 121.223 0.103 0.000 2.379 426 L HA 0.698 5.038 4.340 0.000 0.000 0.269 426 L C 1.601 178.421 176.870 -0.085 0.000 1.084 426 L CA 0.383 55.294 54.840 0.119 0.000 0.802 426 L CB 1.452 43.685 42.059 0.291 0.000 1.175 426 L HN 0.905 nan 8.230 nan 0.000 0.448 427 G N 0.998 109.650 108.800 -0.247 0.000 2.192 427 G HA2 -0.184 3.776 3.960 0.000 0.000 0.193 427 G HA3 -0.184 3.776 3.960 0.000 0.000 0.193 427 G C -0.102 174.481 174.900 -0.529 0.000 0.999 427 G CA -0.321 44.297 45.100 -0.804 0.000 0.659 427 G HN 0.354 nan 8.290 nan 0.000 0.503 428 V N 1.240 120.990 119.914 -0.273 0.000 2.614 428 V HA 0.467 4.587 4.120 0.000 0.000 0.291 428 V C 1.436 177.462 176.094 -0.114 0.000 1.049 428 V CA 0.487 62.683 62.300 -0.174 0.000 1.038 428 V CB 1.340 33.105 31.823 -0.095 0.000 0.980 428 V HN 0.407 nan 8.190 nan 0.000 0.481 429 R N 1.364 121.813 120.500 -0.085 0.000 2.383 429 R HA 0.162 4.502 4.340 0.000 0.000 0.205 429 R C -0.013 176.282 176.300 -0.008 0.000 0.875 429 R CA -0.190 55.885 56.100 -0.041 0.000 1.039 429 R CB 0.438 30.712 30.300 -0.043 0.000 1.267 429 R HN 0.658 nan 8.270 nan 0.000 0.635 430 D N 1.017 121.423 120.400 0.010 0.000 2.518 430 D HA 0.254 4.894 4.640 0.000 0.000 0.230 430 D C 0.609 176.937 176.300 0.047 0.000 1.138 430 D CA -0.213 53.807 54.000 0.033 0.000 0.964 430 D CB 1.235 42.066 40.800 0.051 0.000 1.011 430 D HN 0.164 nan 8.370 nan 0.000 0.517 431 A N 2.876 125.711 122.820 0.025 0.000 2.019 431 A HA -0.159 4.161 4.320 0.000 0.000 0.219 431 A C 1.903 179.504 177.584 0.028 0.000 1.164 431 A CA 1.142 53.194 52.037 0.024 0.000 0.644 431 A CB -0.230 18.777 19.000 0.011 0.000 0.805 431 A HN 0.588 nan 8.150 nan 0.000 0.449 432 E N -0.769 119.444 120.200 0.022 0.000 2.107 432 E HA -0.164 4.187 4.350 0.000 0.000 0.191 432 E C 1.980 178.587 176.600 0.012 0.000 0.982 432 E CA 1.249 57.655 56.400 0.010 0.000 0.809 432 E CB -0.161 29.540 29.700 0.003 0.000 0.756 432 E HN 0.681 nan 8.360 nan 0.000 0.459 433 M N 0.377 119.998 119.600 0.035 0.000 2.200 433 M HA -0.104 4.376 4.480 0.000 0.000 0.265 433 M C 2.285 178.668 176.300 0.139 0.000 1.066 433 M CA 1.339 56.671 55.300 0.054 0.000 1.127 433 M CB 0.027 32.633 32.600 0.009 0.000 1.379 433 M HN -0.088 nan 8.290 nan 0.000 0.420 434 R N 0.474 121.071 120.500 0.162 0.000 2.083 434 R HA -0.137 4.203 4.340 0.000 0.000 0.237 434 R C 2.094 178.452 176.300 0.098 0.000 1.137 434 R CA 1.945 58.151 56.100 0.177 0.000 0.951 434 R CB -0.625 29.739 30.300 0.108 0.000 0.851 434 R HN 0.527 nan 8.270 nan 0.000 0.434 435 A N 0.571 123.415 122.820 0.039 0.000 1.917 435 A HA -0.257 4.063 4.320 0.000 0.000 0.219 435 A C 2.080 179.636 177.584 -0.046 0.000 1.182 435 A CA 1.802 53.838 52.037 -0.002 0.000 0.633 435 A CB -0.561 18.431 19.000 -0.013 0.000 0.819 435 A HN 0.575 nan 8.150 nan 0.000 0.448 436 Q N -1.657 118.080 119.800 -0.104 0.000 2.167 436 Q HA -0.108 4.232 4.340 0.000 0.000 0.202 436 Q C 1.095 176.865 176.000 -0.384 0.000 0.970 436 Q CA 1.287 56.920 55.803 -0.283 0.000 0.855 436 Q CB -0.031 28.444 28.738 -0.438 0.000 0.911 436 Q HN 0.829 nan 8.270 nan 0.000 0.438 437 H N -1.302 117.791 119.070 0.037 0.000 2.672 437 H HA 0.089 4.645 4.556 0.000 0.000 0.277 437 H C 1.479 176.797 175.328 -0.016 0.000 1.074 437 H CA -0.164 55.905 56.048 0.035 0.000 1.173 437 H CB 0.603 30.473 29.762 0.180 0.000 1.558 437 H HN 0.158 nan 8.280 nan 0.000 0.539 438 I N 1.936 122.549 120.570 0.070 0.000 2.151 438 I HA -0.280 3.890 4.170 0.000 0.000 0.243 438 I C 1.592 177.708 176.117 -0.001 0.000 1.080 438 I CA 1.615 62.939 61.300 0.040 0.000 1.339 438 I CB -0.032 37.981 38.000 0.021 0.000 1.039 438 I HN 0.019 nan 8.210 nan 0.000 0.409 439 D N 0.734 121.117 120.400 -0.027 0.000 2.104 439 D HA -0.172 4.468 4.640 0.000 0.000 0.194 439 D C 2.250 178.506 176.300 -0.074 0.000 0.994 439 D CA 1.703 55.677 54.000 -0.044 0.000 0.830 439 D CB -0.513 40.258 40.800 -0.048 0.000 0.959 439 D HN 0.504 nan 8.370 nan 0.000 0.452 440 A N 0.650 123.383 122.820 -0.144 0.000 1.902 440 A HA -0.124 4.196 4.320 0.000 0.000 0.217 440 A C 2.375 179.824 177.584 -0.226 0.000 1.181 440 A CA 0.863 52.720 52.037 -0.300 0.000 0.623 440 A CB -0.754 17.815 19.000 -0.718 0.000 0.818 440 A HN 0.205 nan 8.150 nan 0.000 0.443 441 I N 0.093 120.589 120.570 -0.123 0.000 2.361 441 I HA -0.215 3.955 4.170 0.000 0.000 0.251 441 I C 1.316 177.458 176.117 0.041 0.000 1.133 441 I CA 0.993 62.307 61.300 0.023 0.000 1.413 441 I CB -0.227 37.821 38.000 0.080 0.000 1.073 441 I HN 0.269 nan 8.210 nan 0.000 0.424 442 N N 0.457 119.170 118.700 0.022 0.000 2.280 442 N HA 0.069 4.809 4.740 0.000 0.000 0.192 442 N C 1.464 177.002 175.510 0.047 0.000 1.109 442 N CA 0.120 53.191 53.050 0.035 0.000 0.855 442 N CB 0.147 38.639 38.487 0.009 0.000 0.974 442 N HN 0.280 nan 8.380 nan 0.000 0.482 443 R N -0.496 120.041 120.500 0.062 0.000 2.170 443 R HA -0.062 4.278 4.340 0.000 0.000 0.242 443 R C 0.605 176.850 176.300 -0.092 0.000 1.145 443 R CA 1.193 57.286 56.100 -0.013 0.000 0.984 443 R CB -0.145 30.148 30.300 -0.012 0.000 0.869 443 R HN 0.144 nan 8.270 nan 0.000 0.455 444 F N -0.140 119.782 119.950 -0.046 0.000 2.695 444 F HA 0.193 4.720 4.527 0.000 0.000 0.303 444 F C 1.389 177.175 175.800 -0.023 0.000 1.091 444 F CA -0.209 57.771 58.000 -0.032 0.000 1.300 444 F CB -0.052 38.923 39.000 -0.042 0.000 1.071 444 F HN -0.123 nan 8.300 nan 0.000 0.578 445 R N 1.001 121.565 120.500 0.106 0.000 2.458 445 R HA 0.137 4.477 4.340 0.000 0.000 0.303 445 R C 0.557 176.875 176.300 0.031 0.000 1.013 445 R CA 0.264 56.393 56.100 0.048 0.000 1.026 445 R CB -1.691 28.622 30.300 0.022 0.000 0.948 445 R HN 0.432 nan 8.270 nan 0.000 0.417 446 N N -0.488 118.229 118.700 0.028 0.000 2.735 446 N HA -0.139 4.601 4.740 0.000 0.000 0.248 446 N C -0.665 174.907 175.510 0.103 0.000 1.083 446 N CA 1.194 54.280 53.050 0.060 0.000 0.703 446 N CB -1.834 36.674 38.487 0.035 0.000 1.005 446 N HN 0.552 nan 8.380 nan 0.000 0.550 447 V N 0.000 119.995 119.914 0.135 0.000 2.409 447 V HA 0.000 4.120 4.120 0.000 0.000 0.244 447 V CA 0.000 62.372 62.300 0.120 0.000 1.235 447 V CB 0.000 31.809 31.823 -0.024 0.000 1.184 447 V HN 0.000 nan 8.190 nan 0.000 0.556