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 1ibj_1_A DATA FIRST_RESID 85 DATA SEQUENCE ASVSTLLVNL DNKFDPFDAM STPLYQTATF KQPSAIENGP YDYTRSGNPT DATA SEQUENCE RDALESLLAK LDKADRAFCF TSGMAALSAV THLIKNGEEI VAGDDVYGGS DATA SEQUENCE DRLLSQVVPR SGVVVKRVNT TKLDEVAAAI GPQTKLVWLE SPTNPRQQIS DATA SEQUENCE DIRKISEMAH AQGALVLVDN SIMSPVLSRP LELGADIVMH SATKFIAGHS DATA SEQUENCE DVMAGVLAVK GEKLAKEVYF LQNSEGSGLA PFDCWLCLRG IKTMALRIEK DATA SEQUENCE QQENARKIAM YLSSHPRVKK VYYAGLPDHP GHHLHFSQAK GAGSVFSFIT DATA SEQUENCE GSVALSKHLV ETTKYFSIAV SFGSVKSLIS MPCFMSHASI PAEVREARGL DATA SEQUENCE TEDLVRISAG IEDVDDLISD LDIAFKTFPL 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 85 A HA 0.000 nan 4.320 nan 0.000 0.244 85 A C 0.000 177.577 177.584 -0.012 0.000 1.274 85 A CA 0.000 52.031 52.037 -0.010 0.000 0.836 85 A CB 0.000 18.993 19.000 -0.011 0.000 0.831 86 S N 0.354 116.047 115.700 -0.011 0.000 2.569 86 S HA 0.225 4.695 4.470 0.000 0.000 0.274 86 S C 1.883 176.473 174.600 -0.015 0.000 1.353 86 S CA 0.065 58.258 58.200 -0.012 0.000 1.023 86 S CB 1.087 64.281 63.200 -0.010 0.000 0.876 86 S HN 0.897 nan 8.310 nan 0.000 0.540 87 V N 2.628 122.531 119.914 -0.018 0.000 2.261 87 V HA -0.188 3.932 4.120 0.000 0.000 0.246 87 V C 2.355 178.436 176.094 -0.022 0.000 1.047 87 V CA 2.222 64.509 62.300 -0.022 0.000 1.015 87 V CB -1.379 30.428 31.823 -0.026 0.000 0.642 87 V HN 0.969 nan 8.190 nan 0.000 0.446 88 S N 0.264 115.953 115.700 -0.019 0.000 2.380 88 S HA -0.306 4.164 4.470 0.000 0.000 0.229 88 S C 1.951 176.540 174.600 -0.017 0.000 1.043 88 S CA 2.237 60.427 58.200 -0.017 0.000 1.038 88 S CB -0.953 62.239 63.200 -0.013 0.000 0.872 88 S HN 0.658 nan 8.310 nan 0.000 0.456 89 T N 2.525 117.070 114.554 -0.016 0.000 2.821 89 T HA 0.063 4.413 4.350 0.000 0.000 0.267 89 T C 1.756 176.445 174.700 -0.018 0.000 1.046 89 T CA 1.155 63.246 62.100 -0.015 0.000 1.139 89 T CB -0.434 68.426 68.868 -0.013 0.000 0.871 89 T HN 0.330 nan 8.240 nan 0.000 0.454 90 L N 1.293 122.504 121.223 -0.020 0.000 2.056 90 L HA 0.122 4.462 4.340 0.000 0.000 0.207 90 L C 2.027 178.881 176.870 -0.027 0.000 1.078 90 L CA 1.518 56.345 54.840 -0.023 0.000 0.749 90 L CB -0.953 41.092 42.059 -0.023 0.000 0.901 90 L HN 0.216 nan 8.230 nan 0.000 0.433 91 L N -0.238 120.968 121.223 -0.030 0.000 2.129 91 L HA -0.201 4.139 4.340 0.000 0.000 0.212 91 L C 2.333 179.181 176.870 -0.037 0.000 1.087 91 L CA 1.538 56.356 54.840 -0.035 0.000 0.757 91 L CB -0.877 41.161 42.059 -0.035 0.000 0.896 91 L HN 0.462 nan 8.230 nan 0.000 0.434 92 V N -3.348 116.548 119.914 -0.031 0.000 3.649 92 V HA 0.065 4.185 4.120 0.000 0.000 0.275 92 V C 0.869 176.947 176.094 -0.028 0.000 1.281 92 V CA -0.070 62.212 62.300 -0.031 0.000 1.143 92 V CB -1.261 30.547 31.823 -0.025 0.000 0.892 92 V HN 0.518 nan 8.190 nan 0.000 0.441 93 N N 1.662 120.346 118.700 -0.026 0.000 2.411 93 N HA 0.107 4.847 4.740 0.000 0.000 0.265 93 N C -0.679 174.816 175.510 -0.025 0.000 1.266 93 N CA -0.103 52.933 53.050 -0.023 0.000 0.889 93 N CB 0.735 39.209 38.487 -0.022 0.000 1.069 93 N HN 0.487 nan 8.380 nan 0.000 0.476 94 L N 2.774 123.983 121.223 -0.024 0.000 2.272 94 L HA 0.400 4.740 4.340 0.000 0.000 0.284 94 L C -0.108 176.742 176.870 -0.032 0.000 1.045 94 L CA 0.188 55.013 54.840 -0.026 0.000 0.842 94 L CB 0.240 42.285 42.059 -0.023 0.000 1.224 94 L HN 0.780 nan 8.230 nan 0.000 0.430 95 D N 3.529 123.913 120.400 -0.027 0.000 2.622 95 D HA 0.279 4.919 4.640 0.000 0.000 0.262 95 D C -0.377 175.898 176.300 -0.041 0.000 1.189 95 D CA -0.519 53.464 54.000 -0.030 0.000 0.985 95 D CB -0.093 40.698 40.800 -0.015 0.000 0.994 95 D HN 0.563 nan 8.370 nan 0.000 0.513 96 N N 0.767 119.401 118.700 -0.109 0.000 2.817 96 N HA 0.300 5.040 4.740 0.000 0.000 0.234 96 N C 1.670 177.004 175.510 -0.294 0.000 1.066 96 N CA -0.040 52.860 53.050 -0.250 0.000 0.926 96 N CB 1.545 39.738 38.487 -0.489 0.000 1.176 96 N HN 0.535 nan 8.380 nan 0.000 0.506 97 K N 1.475 121.806 120.400 -0.116 0.000 2.103 97 K HA -0.157 4.163 4.320 0.000 0.000 0.207 97 K C 1.603 178.172 176.600 -0.052 0.000 1.048 97 K CA 1.508 57.760 56.287 -0.058 0.000 0.930 97 K CB -1.228 31.282 32.500 0.016 0.000 0.716 97 K HN 0.527 nan 8.250 nan 0.000 0.444 98 F N 1.609 121.560 119.950 0.000 0.000 2.171 98 F HA 0.055 4.582 4.527 0.000 0.000 0.300 98 F C 0.712 176.507 175.800 -0.008 0.000 1.090 98 F CA 0.277 58.277 58.000 -0.000 0.000 1.293 98 F CB -0.817 38.184 39.000 0.002 0.000 1.013 98 F HN 0.154 nan 8.300 nan 0.000 0.486 99 D N 2.458 122.417 120.400 -0.735 0.000 2.346 99 D HA 0.126 4.766 4.640 0.000 0.000 0.260 99 D C -1.737 174.409 176.300 -0.256 0.000 1.252 99 D CA -2.239 51.507 54.000 -0.423 0.000 0.895 99 D CB 1.073 41.525 40.800 -0.579 0.000 1.097 99 D HN 0.021 nan 8.370 nan 0.000 0.489 100 P HA -0.057 nan 4.420 nan 0.000 0.220 100 P C 0.523 177.587 177.300 -0.394 0.000 1.148 100 P CA 1.003 63.825 63.100 -0.462 0.000 0.803 100 P CB 0.067 31.275 31.700 -0.820 0.000 0.782 101 F N -1.487 118.465 119.950 0.004 0.000 2.664 101 F HA 0.157 4.684 4.527 -0.000 0.000 0.303 101 F C 0.351 176.142 175.800 -0.016 0.000 1.092 101 F CA -0.583 57.417 58.000 -0.000 0.000 1.305 101 F CB -0.257 38.750 39.000 0.013 0.000 1.054 101 F HN -0.237 nan 8.300 nan 0.000 0.565 102 D N 1.947 122.391 120.400 0.073 0.000 2.704 102 D HA -0.193 4.447 4.640 0.000 0.000 0.232 102 D C 0.593 176.922 176.300 0.048 0.000 1.183 102 D CA 0.645 54.657 54.000 0.019 0.000 0.647 102 D CB -0.703 40.107 40.800 0.017 0.000 1.013 102 D HN 0.329 nan 8.370 nan 0.000 0.415 103 A N 0.465 123.327 122.820 0.069 0.000 2.466 103 A HA 0.184 4.504 4.320 0.000 0.000 0.238 103 A C 1.683 179.299 177.584 0.052 0.000 1.074 103 A CA -0.052 52.033 52.037 0.079 0.000 0.774 103 A CB 0.408 19.475 19.000 0.111 0.000 1.015 103 A HN 0.217 nan 8.150 nan 0.000 0.498 104 M N 0.759 120.393 119.600 0.057 0.000 2.476 104 M HA 0.019 4.499 4.480 0.000 0.000 0.262 104 M C 1.049 177.386 176.300 0.062 0.000 1.079 104 M CA 1.007 56.333 55.300 0.043 0.000 1.104 104 M CB -1.017 31.606 32.600 0.038 0.000 1.409 104 M HN 0.702 nan 8.290 nan 0.000 0.467 105 S N 0.227 115.996 115.700 0.114 0.000 2.503 105 S HA 0.334 4.804 4.470 0.000 0.000 0.301 105 S C -0.239 174.500 174.600 0.233 0.000 1.087 105 S CA -0.521 57.789 58.200 0.185 0.000 1.042 105 S CB 1.299 64.689 63.200 0.317 0.000 1.043 105 S HN 0.233 nan 8.310 nan 0.000 0.489 106 T N 6.288 120.997 114.554 0.259 0.000 2.867 106 T HA 0.233 4.583 4.350 0.000 0.000 0.297 106 T C -2.472 172.495 174.700 0.444 0.000 0.989 106 T CA -0.270 62.016 62.100 0.310 0.000 1.159 106 T CB 0.282 69.335 68.868 0.309 0.000 0.928 106 T HN 0.462 nan 8.240 nan 0.000 0.538 107 P HA 0.109 nan 4.420 nan 0.000 0.264 107 P C -0.562 176.935 177.300 0.329 0.000 1.193 107 P CA -0.587 62.708 63.100 0.325 0.000 0.763 107 P CB 0.340 32.294 31.700 0.422 0.000 0.810 108 L N 5.561 126.826 121.223 0.069 0.000 2.281 108 L HA 0.265 4.605 4.340 0.000 0.000 0.285 108 L C -0.989 175.863 176.870 -0.031 0.000 1.074 108 L CA -0.298 54.570 54.840 0.047 0.000 0.817 108 L CB -0.493 41.447 42.059 -0.199 0.000 1.168 108 L HN 0.291 nan 8.230 nan 0.000 0.434 109 Y N 3.881 124.171 120.300 -0.017 0.000 2.724 109 Y HA 0.302 4.852 4.550 -0.000 0.000 0.332 109 Y C 0.340 176.179 175.900 -0.101 0.000 1.276 109 Y CA -0.247 57.804 58.100 -0.082 0.000 1.597 109 Y CB 0.121 38.517 38.460 -0.106 0.000 1.584 109 Y HN 0.625 nan 8.280 nan 0.000 0.478 110 Q N 2.340 122.095 119.800 -0.075 0.000 2.534 110 Q HA 0.230 4.570 4.340 0.000 0.000 0.223 110 Q C -0.491 175.425 176.000 -0.140 0.000 1.239 110 Q CA 0.179 55.933 55.803 -0.082 0.000 0.936 110 Q CB 0.153 28.825 28.738 -0.111 0.000 1.457 110 Q HN 0.493 nan 8.270 nan 0.000 0.547 111 T N 0.539 115.000 114.554 -0.155 0.000 2.885 111 T HA 0.694 5.044 4.350 0.000 0.000 0.322 111 T C -0.296 174.260 174.700 -0.240 0.000 1.387 111 T CA 0.116 62.070 62.100 -0.242 0.000 1.041 111 T CB 1.096 69.716 68.868 -0.414 0.000 1.287 111 T HN 0.328 nan 8.240 nan 0.000 0.491 112 A N 2.036 124.728 122.820 -0.213 0.000 1.973 112 A HA 0.453 4.773 4.320 0.000 0.000 0.210 112 A C 0.979 178.487 177.584 -0.126 0.000 1.200 112 A CA 1.093 53.003 52.037 -0.211 0.000 0.707 112 A CB -0.247 18.655 19.000 -0.164 0.000 0.862 112 A HN 0.937 nan 8.150 nan 0.000 0.461 113 T N -2.621 111.893 114.554 -0.066 0.000 2.930 113 T HA 0.734 5.084 4.350 0.000 0.000 0.290 113 T C -0.846 173.795 174.700 -0.099 0.000 1.052 113 T CA -0.546 61.645 62.100 0.153 0.000 1.017 113 T CB 1.491 70.501 68.868 0.236 0.000 1.137 113 T HN 0.031 nan 8.240 nan 0.000 0.511 114 F N 0.088 120.121 119.950 0.139 0.000 2.563 114 F HA 0.538 5.065 4.527 -0.000 0.000 0.316 114 F C 0.429 176.284 175.800 0.093 0.000 1.076 114 F CA -1.292 56.775 58.000 0.111 0.000 0.921 114 F CB 1.960 41.037 39.000 0.129 0.000 1.209 114 F HN 0.359 nan 8.300 nan 0.000 0.462 115 K N 2.023 122.578 120.400 0.257 0.000 2.298 115 K HA 0.254 4.574 4.320 0.000 0.000 0.280 115 K C -0.390 176.300 176.600 0.151 0.000 1.032 115 K CA -0.738 55.646 56.287 0.161 0.000 0.958 115 K CB 0.572 33.140 32.500 0.113 0.000 0.978 115 K HN 0.405 nan 8.250 nan 0.000 0.472 116 Q N 2.725 122.588 119.800 0.105 0.000 2.260 116 Q HA 0.118 4.458 4.340 0.000 0.000 0.242 116 Q C -1.384 174.650 176.000 0.057 0.000 0.932 116 Q CA -1.885 53.962 55.803 0.074 0.000 0.891 116 Q CB 0.454 29.224 28.738 0.053 0.000 1.222 116 Q HN 0.476 nan 8.270 nan 0.000 0.453 117 P HA -0.066 nan 4.420 nan 0.000 0.225 117 P C -0.051 177.264 177.300 0.026 0.000 1.156 117 P CA 0.773 63.893 63.100 0.034 0.000 0.787 117 P CB 0.655 32.369 31.700 0.025 0.000 0.802 118 S N -2.593 113.120 115.700 0.022 0.000 2.672 118 S HA 0.631 5.101 4.470 0.000 0.000 0.271 118 S C 0.877 175.486 174.600 0.015 0.000 1.171 118 S CA -0.137 58.072 58.200 0.017 0.000 0.817 118 S CB 0.840 64.047 63.200 0.011 0.000 1.150 118 S HN -0.009 nan 8.310 nan 0.000 0.478 119 A N 0.050 122.877 122.820 0.012 0.000 2.014 119 A HA 0.190 4.510 4.320 0.000 0.000 0.218 119 A C 1.614 179.203 177.584 0.007 0.000 1.163 119 A CA 1.464 53.507 52.037 0.010 0.000 0.652 119 A CB -1.055 17.950 19.000 0.008 0.000 0.808 119 A HN 0.787 nan 8.150 nan 0.000 0.449 120 I N -0.171 120.403 120.570 0.005 0.000 2.810 120 I HA 0.065 4.235 4.170 0.000 0.000 0.262 120 I C 1.020 177.138 176.117 0.001 0.000 1.131 120 I CA 0.268 61.570 61.300 0.003 0.000 1.453 120 I CB -0.363 37.638 38.000 0.001 0.000 1.161 120 I HN 0.375 nan 8.210 nan 0.000 0.444 121 E N 1.874 122.075 120.200 0.001 0.000 2.222 121 E HA 0.360 4.710 4.350 0.000 0.000 0.272 121 E C -1.015 175.584 176.600 -0.001 0.000 0.982 121 E CA -0.640 55.758 56.400 -0.003 0.000 0.842 121 E CB 1.352 31.047 29.700 -0.007 0.000 1.144 121 E HN 0.073 nan 8.360 nan 0.000 0.397 122 N N -0.070 118.624 118.700 -0.010 0.000 2.405 122 N HA 0.475 5.215 4.740 0.000 0.000 0.269 122 N C -0.112 175.382 175.510 -0.028 0.000 1.249 122 N CA -0.025 53.017 53.050 -0.012 0.000 0.974 122 N CB 1.125 39.599 38.487 -0.023 0.000 1.204 122 N HN 0.668 nan 8.380 nan 0.000 0.565 123 G N -0.876 107.902 108.800 -0.037 0.000 2.820 123 G HA2 0.380 4.340 3.960 0.000 0.000 0.291 123 G HA3 0.380 4.340 3.960 0.000 0.000 0.291 123 G C -1.689 173.109 174.900 -0.171 0.000 1.323 123 G CA -0.963 44.099 45.100 -0.063 0.000 1.055 123 G HN 0.357 nan 8.290 nan 0.000 0.520 124 P HA -0.031 nan 4.420 nan 0.000 0.217 124 P C -0.538 176.226 177.300 -0.893 0.000 1.148 124 P CA 1.209 64.003 63.100 -0.509 0.000 0.828 124 P CB 0.008 31.442 31.700 -0.444 0.000 0.783 125 Y N -1.430 118.615 120.300 -0.425 0.000 2.605 125 Y HA 0.340 4.890 4.550 -0.000 0.000 0.343 125 Y C 1.090 176.705 175.900 -0.474 0.000 1.036 125 Y CA -0.609 57.078 58.100 -0.689 0.000 1.065 125 Y CB 1.692 39.188 38.460 -1.607 0.000 1.288 125 Y HN -0.146 nan 8.280 nan 0.000 0.481 126 D N -1.093 119.259 120.400 -0.081 0.000 1.979 126 D HA 0.020 4.660 4.640 0.000 0.000 0.399 126 D C -0.912 175.738 176.300 0.583 0.000 1.016 126 D CA 0.364 54.515 54.000 0.252 0.000 0.928 126 D CB 0.728 41.611 40.800 0.139 0.000 1.739 126 D HN 0.380 nan 8.370 nan 0.000 0.537 127 Y N 0.893 121.371 120.300 0.296 0.000 2.348 127 Y HA 0.306 4.856 4.550 -0.000 0.000 0.321 127 Y C 0.846 176.915 175.900 0.283 0.000 1.163 127 Y CA -0.628 57.651 58.100 0.297 0.000 1.070 127 Y CB 1.995 40.553 38.460 0.164 0.000 1.250 127 Y HN -0.254 nan 8.280 nan 0.000 0.425 128 T N 3.575 118.160 114.554 0.051 0.000 2.869 128 T HA -0.162 4.188 4.350 0.000 0.000 0.270 128 T C 1.963 176.653 174.700 -0.016 0.000 1.082 128 T CA 1.790 63.915 62.100 0.042 0.000 1.123 128 T CB -0.030 68.814 68.868 -0.041 0.000 0.856 128 T HN 0.561 nan 8.240 nan 0.000 0.499 129 R N 0.363 120.799 120.500 -0.106 0.000 2.115 129 R HA 0.010 4.350 4.340 0.000 0.000 0.226 129 R C 2.431 178.794 176.300 0.104 0.000 1.100 129 R CA 1.095 57.194 56.100 -0.002 0.000 0.980 129 R CB -0.089 30.237 30.300 0.043 0.000 0.875 129 R HN 0.267 nan 8.270 nan 0.000 0.445 130 S N -1.032 114.787 115.700 0.199 0.000 2.406 130 S HA 0.160 4.630 4.470 0.000 0.000 0.224 130 S C 0.613 175.378 174.600 0.275 0.000 1.030 130 S CA 0.781 59.135 58.200 0.257 0.000 0.958 130 S CB 0.773 64.132 63.200 0.266 0.000 0.811 130 S HN 0.580 nan 8.310 nan 0.000 0.489 131 G N 0.824 109.756 108.800 0.220 0.000 2.377 131 G HA2 0.431 4.391 3.960 0.000 0.000 0.297 131 G HA3 0.431 4.391 3.960 0.000 0.000 0.297 131 G C -2.083 172.936 174.900 0.198 0.000 1.547 131 G CA -0.681 44.549 45.100 0.216 0.000 0.833 131 G HN 0.109 nan 8.290 nan 0.000 0.583 132 N N 1.116 119.854 118.700 0.063 0.000 2.367 132 N HA 0.412 5.152 4.740 0.000 0.000 0.278 132 N C -2.364 172.915 175.510 -0.385 0.000 1.117 132 N CA -1.404 51.532 53.050 -0.191 0.000 0.867 132 N CB 3.136 41.632 38.487 0.016 0.000 1.649 132 N HN 0.049 nan 8.380 nan 0.000 0.479 133 P HA -0.065 nan 4.420 nan 0.000 0.215 133 P C 1.053 178.193 177.300 -0.265 0.000 1.153 133 P CA 1.775 64.401 63.100 -0.789 0.000 0.853 133 P CB 0.253 30.961 31.700 -1.653 0.000 0.788 134 T N -0.710 113.789 114.554 -0.092 0.000 2.708 134 T HA -0.162 4.188 4.350 0.000 0.000 0.266 134 T C 1.910 176.662 174.700 0.087 0.000 1.037 134 T CA 1.315 63.491 62.100 0.128 0.000 1.146 134 T CB -0.518 68.488 68.868 0.230 0.000 0.865 134 T HN 0.128 nan 8.240 nan 0.000 0.435 135 R N 0.803 121.328 120.500 0.042 0.000 2.115 135 R HA -0.102 4.238 4.340 0.000 0.000 0.230 135 R C 1.782 178.094 176.300 0.021 0.000 1.111 135 R CA 1.362 57.483 56.100 0.035 0.000 0.976 135 R CB -0.147 30.171 30.300 0.031 0.000 0.870 135 R HN 0.231 nan 8.270 nan 0.000 0.445 136 D N 0.314 120.723 120.400 0.015 0.000 2.117 136 D HA -0.089 4.551 4.640 0.000 0.000 0.198 136 D C 1.704 178.023 176.300 0.032 0.000 0.982 136 D CA 1.474 55.486 54.000 0.019 0.000 0.828 136 D CB -0.221 40.605 40.800 0.043 0.000 0.967 136 D HN 0.359 nan 8.370 nan 0.000 0.464 137 A N 0.458 123.322 122.820 0.074 0.000 1.978 137 A HA -0.151 4.169 4.320 0.000 0.000 0.220 137 A C 2.128 179.734 177.584 0.036 0.000 1.170 137 A CA 1.080 53.172 52.037 0.092 0.000 0.636 137 A CB -0.505 18.595 19.000 0.166 0.000 0.810 137 A HN 0.273 nan 8.150 nan 0.000 0.448 138 L N -0.427 120.809 121.223 0.023 0.000 2.127 138 L HA 0.044 4.384 4.340 0.000 0.000 0.203 138 L C 2.065 178.920 176.870 -0.025 0.000 1.080 138 L CA 1.978 56.814 54.840 -0.006 0.000 0.768 138 L CB -0.558 41.498 42.059 -0.004 0.000 0.924 138 L HN 0.450 nan 8.230 nan 0.000 0.444 139 E N -0.824 119.357 120.200 -0.033 0.000 2.160 139 E HA -0.227 4.123 4.350 0.000 0.000 0.195 139 E C 2.186 178.730 176.600 -0.093 0.000 0.991 139 E CA 1.304 57.658 56.400 -0.077 0.000 0.810 139 E CB -0.141 29.493 29.700 -0.110 0.000 0.742 139 E HN 0.612 nan 8.360 nan 0.000 0.466 140 S N 0.803 116.466 115.700 -0.062 0.000 2.357 140 S HA -0.127 4.343 4.470 0.000 0.000 0.221 140 S C 2.042 176.614 174.600 -0.046 0.000 1.031 140 S CA 0.592 58.759 58.200 -0.056 0.000 0.982 140 S CB -0.118 63.066 63.200 -0.027 0.000 0.853 140 S HN 0.200 nan 8.310 nan 0.000 0.458 141 L N 1.818 123.020 121.223 -0.036 0.000 2.012 141 L HA 0.071 4.411 4.340 0.000 0.000 0.210 141 L C 2.261 179.104 176.870 -0.045 0.000 1.073 141 L CA 1.791 56.608 54.840 -0.037 0.000 0.748 141 L CB -0.878 41.159 42.059 -0.037 0.000 0.891 141 L HN 0.432 nan 8.230 nan 0.000 0.431 142 L N -0.671 120.522 121.223 -0.050 0.000 2.127 142 L HA -0.217 4.123 4.340 0.000 0.000 0.211 142 L C 2.591 179.437 176.870 -0.040 0.000 1.089 142 L CA 1.148 55.958 54.840 -0.050 0.000 0.757 142 L CB -0.832 41.202 42.059 -0.043 0.000 0.899 142 L HN 0.430 nan 8.230 nan 0.000 0.434 143 A N -0.077 122.709 122.820 -0.057 0.000 1.897 143 A HA -0.171 4.149 4.320 0.000 0.000 0.215 143 A C 2.319 179.881 177.584 -0.036 0.000 1.181 143 A CA 1.348 53.351 52.037 -0.057 0.000 0.620 143 A CB -0.221 18.725 19.000 -0.090 0.000 0.821 143 A HN 0.280 nan 8.150 nan 0.000 0.443 144 K N -0.246 120.132 120.400 -0.037 0.000 2.026 144 K HA -0.023 4.297 4.320 0.000 0.000 0.208 144 K C 1.821 178.408 176.600 -0.023 0.000 1.048 144 K CA 1.386 57.657 56.287 -0.028 0.000 0.929 144 K CB -0.420 32.063 32.500 -0.028 0.000 0.713 144 K HN 0.424 nan 8.250 nan 0.000 0.439 145 L N 0.929 122.136 121.223 -0.027 0.000 2.042 145 L HA -0.236 4.104 4.340 0.000 0.000 0.210 145 L C 1.180 178.046 176.870 -0.006 0.000 1.076 145 L CA 1.302 56.127 54.840 -0.025 0.000 0.749 145 L CB -0.275 41.758 42.059 -0.043 0.000 0.893 145 L HN 0.152 nan 8.230 nan 0.000 0.432 146 D N -1.013 119.392 120.400 0.008 0.000 2.339 146 D HA 0.006 4.646 4.640 0.000 0.000 0.217 146 D C 0.175 176.487 176.300 0.019 0.000 1.050 146 D CA 0.058 54.079 54.000 0.035 0.000 0.856 146 D CB 0.222 41.069 40.800 0.078 0.000 0.922 146 D HN -0.052 nan 8.370 nan 0.000 0.518 147 K N -0.288 120.114 120.400 0.003 0.000 3.150 147 K HA -0.171 4.149 4.320 0.000 0.000 0.267 147 K C -0.402 176.201 176.600 0.004 0.000 1.028 147 K CA 0.524 56.811 56.287 -0.001 0.000 0.753 147 K CB -1.856 30.645 32.500 0.001 0.000 1.288 147 K HN 0.296 nan 8.250 nan 0.000 0.473 148 A N -0.114 122.706 122.820 0.000 0.000 2.299 148 A HA 0.475 4.795 4.320 0.000 0.000 0.332 148 A C 1.098 178.674 177.584 -0.013 0.000 1.131 148 A CA -0.587 51.452 52.037 0.004 0.000 0.844 148 A CB 0.691 19.697 19.000 0.010 0.000 1.251 148 A HN 0.154 nan 8.150 nan 0.000 0.486 149 D N -0.094 120.304 120.400 -0.003 0.000 2.123 149 D HA 0.016 4.656 4.640 0.000 0.000 0.200 149 D C 0.384 176.655 176.300 -0.049 0.000 0.976 149 D CA 1.361 55.355 54.000 -0.011 0.000 0.831 149 D CB 0.220 41.031 40.800 0.018 0.000 0.974 149 D HN 0.477 nan 8.370 nan 0.000 0.469 150 R N -1.150 119.300 120.500 -0.083 0.000 2.680 150 R HA 0.645 4.985 4.340 0.000 0.000 0.269 150 R C -1.408 174.651 176.300 -0.403 0.000 1.026 150 R CA -0.529 55.419 56.100 -0.252 0.000 0.889 150 R CB 2.491 32.639 30.300 -0.253 0.000 1.241 150 R HN -0.020 nan 8.270 nan 0.000 0.463 151 A N 1.816 124.273 122.820 -0.606 0.000 2.423 151 A HA 0.896 5.216 4.320 0.000 0.000 0.304 151 A C -1.505 175.558 177.584 -0.869 0.000 1.104 151 A CA -0.530 51.211 52.037 -0.493 0.000 0.757 151 A CB 0.976 19.868 19.000 -0.180 0.000 1.313 151 A HN 0.473 nan 8.150 nan 0.000 0.423 152 F N -0.382 119.646 119.950 0.130 0.000 2.578 152 F HA 0.525 5.052 4.527 0.000 0.000 0.311 152 F C -0.233 175.600 175.800 0.054 0.000 1.094 152 F CA -0.666 57.368 58.000 0.058 0.000 0.923 152 F CB 2.055 41.120 39.000 0.108 0.000 1.230 152 F HN 0.533 nan 8.300 nan 0.000 0.450 153 C N 2.875 122.185 119.300 0.016 0.000 2.322 153 C HA 0.725 5.185 4.460 0.000 0.000 0.324 153 C C -0.547 174.329 174.990 -0.189 0.000 1.284 153 C CA -0.881 58.158 59.018 0.035 0.000 1.606 153 C CB -0.300 27.452 27.740 0.021 0.000 2.251 153 C HN 0.575 nan 8.230 nan 0.000 0.502 154 F N 0.435 120.438 119.950 0.088 0.000 2.556 154 F HA 0.401 4.928 4.527 -0.000 0.000 0.327 154 F C 1.752 177.579 175.800 0.045 0.000 1.059 154 F CA -0.606 57.431 58.000 0.062 0.000 0.953 154 F CB 1.199 40.225 39.000 0.043 0.000 1.227 154 F HN 0.581 nan 8.300 nan 0.000 0.478 155 T N -0.331 114.347 114.554 0.206 0.000 2.802 155 T HA -0.084 4.266 4.350 0.000 0.000 0.269 155 T C 0.407 175.178 174.700 0.119 0.000 1.062 155 T CA 1.772 63.950 62.100 0.129 0.000 1.133 155 T CB -0.374 68.559 68.868 0.108 0.000 0.852 155 T HN 0.722 nan 8.240 nan 0.000 0.485 156 S N -2.957 112.830 115.700 0.145 0.000 2.636 156 S HA 0.576 5.046 4.470 0.000 0.000 0.266 156 S C 1.137 175.780 174.600 0.072 0.000 1.147 156 S CA -0.222 58.031 58.200 0.088 0.000 0.815 156 S CB 0.762 63.999 63.200 0.063 0.000 1.119 156 S HN 0.141 nan 8.310 nan 0.000 0.470 157 G N 1.044 109.859 108.800 0.025 0.000 2.514 157 G HA2 -0.168 3.792 3.960 0.000 0.000 0.217 157 G HA3 -0.168 3.792 3.960 0.000 0.000 0.217 157 G C 1.266 176.147 174.900 -0.032 0.000 1.198 157 G CA 1.495 46.587 45.100 -0.014 0.000 0.780 157 G HN 0.583 nan 8.290 nan 0.000 0.565 158 M N 1.258 120.866 119.600 0.013 0.000 2.149 158 M HA -0.031 4.449 4.480 0.000 0.000 0.261 158 M C 2.968 179.244 176.300 -0.039 0.000 1.064 158 M CA 1.188 56.508 55.300 0.033 0.000 1.102 158 M CB -1.379 31.274 32.600 0.088 0.000 1.369 158 M HN 0.346 nan 8.290 nan 0.000 0.408 159 A N -0.011 122.792 122.820 -0.029 0.000 1.933 159 A HA 0.010 4.330 4.320 0.000 0.000 0.218 159 A C 2.444 179.841 177.584 -0.313 0.000 1.175 159 A CA 2.057 54.062 52.037 -0.053 0.000 0.628 159 A CB -0.827 18.236 19.000 0.106 0.000 0.814 159 A HN 0.481 nan 8.150 nan 0.000 0.444 160 A N -0.290 122.270 122.820 -0.435 0.000 1.898 160 A HA 0.011 4.331 4.320 0.000 0.000 0.216 160 A C 2.142 179.364 177.584 -0.603 0.000 1.181 160 A CA 1.405 52.908 52.037 -0.890 0.000 0.620 160 A CB -0.549 18.154 19.000 -0.495 0.000 0.819 160 A HN 0.462 nan 8.150 nan 0.000 0.442 161 L N -0.880 120.122 121.223 -0.367 0.000 2.141 161 L HA -0.112 4.228 4.340 0.000 0.000 0.209 161 L C 2.847 179.537 176.870 -0.300 0.000 1.094 161 L CA 1.344 55.973 54.840 -0.351 0.000 0.763 161 L CB -0.376 41.582 42.059 -0.168 0.000 0.908 161 L HN 0.471 nan 8.230 nan 0.000 0.437 162 S N -0.353 115.181 115.700 -0.276 0.000 2.383 162 S HA -0.115 4.355 4.470 0.000 0.000 0.227 162 S C 2.110 176.334 174.600 -0.627 0.000 1.026 162 S CA 1.149 59.137 58.200 -0.353 0.000 0.981 162 S CB 0.018 63.067 63.200 -0.252 0.000 0.818 162 S HN 0.439 nan 8.310 nan 0.000 0.472 163 A N 0.936 123.441 122.820 -0.525 0.000 1.855 163 A HA 0.008 4.328 4.320 0.000 0.000 0.215 163 A C 2.277 179.686 177.584 -0.291 0.000 1.191 163 A CA 1.666 53.458 52.037 -0.409 0.000 0.613 163 A CB -1.166 17.618 19.000 -0.359 0.000 0.829 163 A HN 0.407 nan 8.150 nan 0.000 0.442 164 V N -0.253 119.469 119.914 -0.319 0.000 2.278 164 V HA -0.314 3.806 4.120 0.000 0.000 0.251 164 V C 2.705 178.725 176.094 -0.123 0.000 1.062 164 V CA 2.634 64.804 62.300 -0.217 0.000 1.038 164 V CB -1.383 30.252 31.823 -0.313 0.000 0.646 164 V HN 0.614 nan 8.190 nan 0.000 0.447 165 T N -1.378 113.088 114.554 -0.146 0.000 2.803 165 T HA -0.215 4.135 4.350 0.000 0.000 0.269 165 T C 1.368 176.130 174.700 0.103 0.000 1.052 165 T CA 1.560 63.655 62.100 -0.008 0.000 1.136 165 T CB -0.444 68.418 68.868 -0.010 0.000 0.864 165 T HN 0.717 nan 8.240 nan 0.000 0.467 166 H N -0.470 118.604 119.070 0.007 0.000 2.547 166 H HA 0.159 4.715 4.556 0.000 0.000 0.274 166 H C 1.193 176.539 175.328 0.030 0.000 1.024 166 H CA -0.492 55.568 56.048 0.021 0.000 1.155 166 H CB 0.252 30.021 29.762 0.012 0.000 1.344 166 H HN 0.130 nan 8.280 nan 0.000 0.598 167 L N 0.358 121.656 121.223 0.126 0.000 2.463 167 L HA 0.175 4.515 4.340 0.000 0.000 0.219 167 L C 0.406 177.322 176.870 0.077 0.000 1.088 167 L CA 0.663 55.553 54.840 0.084 0.000 0.849 167 L CB 0.470 42.556 42.059 0.045 0.000 1.012 167 L HN 0.169 nan 8.230 nan 0.000 0.468 168 I N 0.480 121.103 120.570 0.088 0.000 2.297 168 I HA 0.125 4.295 4.170 0.000 0.000 0.291 168 I C 0.350 176.510 176.117 0.071 0.000 1.033 168 I CA -0.541 60.805 61.300 0.077 0.000 1.253 168 I CB 0.655 38.706 38.000 0.084 0.000 1.396 168 I HN -0.003 nan 8.210 nan 0.000 0.476 169 K N 4.758 125.190 120.400 0.053 0.000 2.159 169 K HA 0.082 4.402 4.320 0.000 0.000 0.242 169 K C 0.191 176.812 176.600 0.035 0.000 1.043 169 K CA -0.555 55.756 56.287 0.040 0.000 0.856 169 K CB 0.184 32.702 32.500 0.030 0.000 1.072 169 K HN 0.560 nan 8.250 nan 0.000 0.514 170 N N 0.886 119.602 118.700 0.026 0.000 2.411 170 N HA -0.001 4.739 4.740 0.000 0.000 0.265 170 N C 0.718 176.240 175.510 0.020 0.000 1.266 170 N CA 0.811 53.873 53.050 0.021 0.000 0.889 170 N CB 0.198 38.693 38.487 0.014 0.000 1.069 170 N HN 0.828 nan 8.380 nan 0.000 0.476 171 G N 0.800 109.613 108.800 0.021 0.000 2.160 171 G HA2 -0.294 3.666 3.960 0.000 0.000 0.251 171 G HA3 -0.294 3.666 3.960 0.000 0.000 0.251 171 G C -0.089 174.824 174.900 0.022 0.000 1.008 171 G CA 0.462 45.573 45.100 0.019 0.000 0.724 171 G HN 0.719 nan 8.290 nan 0.000 0.514 172 E N -0.502 119.715 120.200 0.028 0.000 2.561 172 E HA 0.600 4.950 4.350 0.000 0.000 0.254 172 E C 0.023 176.642 176.600 0.032 0.000 1.213 172 E CA -0.732 55.686 56.400 0.031 0.000 0.995 172 E CB 1.070 30.792 29.700 0.037 0.000 1.233 172 E HN 0.304 nan 8.360 nan 0.000 0.556 173 E N 0.767 120.988 120.200 0.035 0.000 2.222 173 E HA 0.400 4.750 4.350 0.000 0.000 0.267 173 E C -1.389 175.239 176.600 0.045 0.000 0.884 173 E CA -0.469 55.952 56.400 0.033 0.000 0.764 173 E CB 1.231 30.946 29.700 0.025 0.000 1.169 173 E HN 0.325 nan 8.360 nan 0.000 0.413 174 I N 4.072 124.668 120.570 0.044 0.000 2.410 174 I HA 0.242 4.412 4.170 0.000 0.000 0.286 174 I C -0.872 175.264 176.117 0.032 0.000 1.009 174 I CA -0.836 60.501 61.300 0.061 0.000 1.111 174 I CB 1.908 39.958 38.000 0.083 0.000 1.262 174 I HN 0.262 nan 8.210 nan 0.000 0.443 175 V N 6.284 126.224 119.914 0.042 0.000 2.347 175 V HA 0.730 4.850 4.120 0.000 0.000 0.280 175 V C 0.056 176.162 176.094 0.019 0.000 1.021 175 V CA -0.326 61.983 62.300 0.014 0.000 0.847 175 V CB 1.324 33.158 31.823 0.018 0.000 0.990 175 V HN 0.785 nan 8.190 nan 0.000 0.444 176 A N 4.065 126.849 122.820 -0.060 0.000 2.398 176 A HA 0.822 5.142 4.320 0.000 0.000 0.301 176 A C 0.400 177.884 177.584 -0.167 0.000 1.041 176 A CA -0.087 51.858 52.037 -0.153 0.000 0.711 176 A CB 1.296 20.033 19.000 -0.439 0.000 1.240 176 A HN 1.066 nan 8.150 nan 0.000 0.420 177 G N 0.705 109.437 108.800 -0.112 0.000 3.014 177 G HA2 0.170 4.130 3.960 0.000 0.000 0.239 177 G HA3 0.170 4.130 3.960 0.000 0.000 0.239 177 G C 0.115 174.945 174.900 -0.117 0.000 1.249 177 G CA 0.381 45.433 45.100 -0.080 0.000 0.867 177 G HN 0.706 nan 8.290 nan 0.000 0.607 178 D N -0.091 120.263 120.400 -0.077 0.000 2.240 178 D HA -0.063 4.577 4.640 0.000 0.000 0.206 178 D C 2.130 178.385 176.300 -0.075 0.000 0.963 178 D CA 1.396 55.347 54.000 -0.080 0.000 0.863 178 D CB -0.170 40.596 40.800 -0.055 0.000 0.973 178 D HN 0.705 nan 8.370 nan 0.000 0.501 179 D N 1.027 121.399 120.400 -0.048 0.000 2.123 179 D HA -0.135 4.505 4.640 0.000 0.000 0.196 179 D C 0.676 176.968 176.300 -0.014 0.000 0.992 179 D CA 0.313 54.298 54.000 -0.025 0.000 0.833 179 D CB -0.386 40.415 40.800 0.001 0.000 0.954 179 D HN -0.123 nan 8.370 nan 0.000 0.455 180 V N 1.725 121.623 119.914 -0.026 0.000 2.971 180 V HA -0.272 3.848 4.120 0.000 0.000 0.289 180 V C 0.403 176.526 176.094 0.048 0.000 1.298 180 V CA 0.393 62.696 62.300 0.004 0.000 1.374 180 V CB -1.479 30.225 31.823 -0.199 0.000 0.823 180 V HN 0.340 nan 8.190 nan 0.000 0.473 181 Y N 5.080 125.408 120.300 0.046 0.000 3.142 181 Y HA 0.009 4.559 4.550 0.000 0.000 0.347 181 Y C 1.456 177.377 175.900 0.035 0.000 1.269 181 Y CA 1.064 59.202 58.100 0.062 0.000 1.560 181 Y CB 0.333 38.868 38.460 0.126 0.000 1.220 181 Y HN 0.799 nan 8.280 nan 0.000 0.626 182 G N 4.159 112.475 108.800 -0.806 0.000 2.719 182 G HA2 -0.390 3.570 3.960 0.000 0.000 0.219 182 G HA3 -0.390 3.570 3.960 0.000 0.000 0.219 182 G C 1.594 176.104 174.900 -0.651 0.000 1.234 182 G CA 1.156 45.832 45.100 -0.706 0.000 0.788 182 G HN 1.195 nan 8.290 nan 0.000 0.619 183 G N -0.040 108.176 108.800 -0.973 0.000 2.450 183 G HA2 -0.112 3.848 3.960 0.000 0.000 0.220 183 G HA3 -0.112 3.848 3.960 0.000 0.000 0.220 183 G C 2.134 177.058 174.900 0.040 0.000 1.130 183 G CA 1.593 46.581 45.100 -0.187 0.000 0.760 183 G HN 0.490 nan 8.290 nan 0.000 0.557 184 S N 0.283 116.072 115.700 0.149 0.000 2.387 184 S HA -0.061 4.409 4.470 0.000 0.000 0.226 184 S C 1.947 176.511 174.600 -0.061 0.000 1.026 184 S CA 1.086 59.431 58.200 0.242 0.000 0.972 184 S CB -0.196 63.287 63.200 0.472 0.000 0.814 184 S HN 0.460 nan 8.310 nan 0.000 0.477 185 D N 1.803 122.123 120.400 -0.134 0.000 2.088 185 D HA -0.164 4.476 4.640 0.000 0.000 0.191 185 D C 2.090 178.317 176.300 -0.123 0.000 0.992 185 D CA 1.410 55.309 54.000 -0.169 0.000 0.831 185 D CB -0.282 40.418 40.800 -0.167 0.000 0.973 185 D HN 0.288 nan 8.370 nan 0.000 0.447 186 R N -0.447 119.993 120.500 -0.100 0.000 2.113 186 R HA -0.187 4.153 4.340 0.000 0.000 0.244 186 R C 2.422 178.705 176.300 -0.027 0.000 1.142 186 R CA 1.557 57.621 56.100 -0.060 0.000 0.953 186 R CB -0.721 29.548 30.300 -0.052 0.000 0.860 186 R HN 0.270 nan 8.270 nan 0.000 0.438 187 L N 0.711 121.935 121.223 0.003 0.000 2.083 187 L HA -0.086 4.254 4.340 0.000 0.000 0.209 187 L C 2.039 178.921 176.870 0.019 0.000 1.083 187 L CA 1.585 56.453 54.840 0.047 0.000 0.752 187 L CB -0.237 41.898 42.059 0.127 0.000 0.899 187 L HN 0.307 nan 8.230 nan 0.000 0.433 188 L N -1.445 119.741 121.223 -0.062 0.000 2.179 188 L HA -0.101 4.239 4.340 0.000 0.000 0.208 188 L C 2.432 179.256 176.870 -0.076 0.000 1.096 188 L CA 1.231 56.002 54.840 -0.115 0.000 0.779 188 L CB -0.371 41.518 42.059 -0.285 0.000 0.922 188 L HN 0.480 nan 8.230 nan 0.000 0.443 189 S N -1.788 113.871 115.700 -0.068 0.000 2.483 189 S HA -0.023 4.447 4.470 0.000 0.000 0.221 189 S C 1.601 176.186 174.600 -0.026 0.000 1.030 189 S CA -0.059 58.111 58.200 -0.050 0.000 0.925 189 S CB 0.246 63.410 63.200 -0.060 0.000 0.795 189 S HN 0.441 nan 8.310 nan 0.000 0.511 190 Q N -0.148 119.643 119.800 -0.015 0.000 2.245 190 Q HA 0.376 4.716 4.340 0.000 0.000 0.236 190 Q C 1.336 177.346 176.000 0.016 0.000 0.842 190 Q CA 0.210 56.013 55.803 -0.002 0.000 0.945 190 Q CB 0.959 29.694 28.738 -0.005 0.000 1.122 190 Q HN 0.437 nan 8.270 nan 0.000 0.506 191 V N -0.942 118.989 119.914 0.029 0.000 3.013 191 V HA -0.028 4.092 4.120 0.000 0.000 0.238 191 V C 1.882 178.015 176.094 0.066 0.000 1.161 191 V CA 0.491 62.823 62.300 0.053 0.000 1.170 191 V CB 0.435 32.303 31.823 0.075 0.000 0.917 191 V HN 0.038 nan 8.190 nan 0.000 0.478 192 V N 0.994 120.948 119.914 0.066 0.000 2.392 192 V HA -0.140 3.980 4.120 0.000 0.000 0.249 192 V C -0.067 176.057 176.094 0.051 0.000 1.059 192 V CA 2.443 64.789 62.300 0.076 0.000 1.051 192 V CB -1.774 30.092 31.823 0.072 0.000 0.658 192 V HN 0.475 nan 8.190 nan 0.000 0.455 193 P HA -0.147 nan 4.420 nan 0.000 0.215 193 P C 1.607 178.920 177.300 0.022 0.000 1.153 193 P CA 1.300 64.411 63.100 0.020 0.000 0.853 193 P CB -0.172 31.533 31.700 0.008 0.000 0.788 194 R N -0.791 119.724 120.500 0.024 0.000 2.276 194 R HA -0.076 4.264 4.340 0.000 0.000 0.243 194 R C 1.585 177.896 176.300 0.018 0.000 1.161 194 R CA 1.190 57.302 56.100 0.019 0.000 1.007 194 R CB -0.816 29.498 30.300 0.022 0.000 0.867 194 R HN 0.182 nan 8.270 nan 0.000 0.472 195 S N -0.986 114.730 115.700 0.026 0.000 2.577 195 S HA 0.171 4.641 4.470 0.000 0.000 0.219 195 S C 1.094 175.707 174.600 0.022 0.000 0.962 195 S CA 0.459 58.673 58.200 0.023 0.000 0.921 195 S CB 1.203 64.426 63.200 0.038 0.000 0.789 195 S HN 0.654 nan 8.310 nan 0.000 0.497 196 G N 1.191 110.003 108.800 0.020 0.000 2.184 196 G HA2 -0.257 3.703 3.960 0.000 0.000 0.264 196 G HA3 -0.257 3.703 3.960 0.000 0.000 0.264 196 G C 0.183 175.096 174.900 0.022 0.000 0.975 196 G CA 0.268 45.378 45.100 0.017 0.000 0.642 196 G HN 0.432 nan 8.290 nan 0.000 0.536 197 V N 0.914 120.846 119.914 0.030 0.000 2.583 197 V HA 0.469 4.589 4.120 0.000 0.000 0.287 197 V C 0.953 177.063 176.094 0.027 0.000 1.051 197 V CA -0.468 61.854 62.300 0.036 0.000 1.010 197 V CB 1.707 33.563 31.823 0.056 0.000 0.988 197 V HN 0.256 nan 8.190 nan 0.000 0.478 198 V N 5.612 125.539 119.914 0.023 0.000 2.481 198 V HA 0.439 4.559 4.120 0.000 0.000 0.286 198 V C -0.077 176.022 176.094 0.009 0.000 1.042 198 V CA -0.488 61.819 62.300 0.013 0.000 0.928 198 V CB 1.745 33.573 31.823 0.010 0.000 0.986 198 V HN 0.603 nan 8.190 nan 0.000 0.462 199 V N 5.082 124.993 119.914 -0.005 0.000 2.409 199 V HA 0.461 4.581 4.120 0.000 0.000 0.291 199 V C -0.126 175.948 176.094 -0.033 0.000 1.020 199 V CA -0.924 61.363 62.300 -0.022 0.000 0.848 199 V CB 1.551 33.348 31.823 -0.044 0.000 0.990 199 V HN 0.836 nan 8.190 nan 0.000 0.430 200 K N 4.519 124.899 120.400 -0.033 0.000 2.182 200 K HA 0.663 4.983 4.320 0.000 0.000 0.262 200 K C -0.729 175.837 176.600 -0.055 0.000 0.957 200 K CA -0.976 55.290 56.287 -0.035 0.000 0.842 200 K CB 1.867 34.356 32.500 -0.019 0.000 1.099 200 K HN 0.383 nan 8.250 nan 0.000 0.438 201 R N 1.905 122.370 120.500 -0.060 0.000 2.393 201 R HA 0.496 4.836 4.340 0.000 0.000 0.310 201 R C -0.562 175.706 176.300 -0.054 0.000 0.968 201 R CA -0.747 55.307 56.100 -0.076 0.000 0.867 201 R CB 1.334 31.582 30.300 -0.086 0.000 1.124 201 R HN 0.382 nan 8.270 nan 0.000 0.450 202 V N 1.191 121.074 119.914 -0.052 0.000 3.040 202 V HA 0.382 4.502 4.120 0.000 0.000 0.312 202 V C 0.181 176.258 176.094 -0.029 0.000 1.115 202 V CA -1.192 61.088 62.300 -0.033 0.000 0.998 202 V CB 2.466 34.277 31.823 -0.020 0.000 1.042 202 V HN 0.732 nan 8.190 nan 0.000 0.433 203 N N 0.956 119.645 118.700 -0.018 0.000 2.868 203 N HA 0.069 4.809 4.740 0.000 0.000 0.252 203 N C 1.340 176.849 175.510 -0.001 0.000 1.130 203 N CA 0.340 53.384 53.050 -0.011 0.000 1.026 203 N CB 0.617 39.099 38.487 -0.008 0.000 1.335 203 N HN 0.946 nan 8.380 nan 0.000 0.516 204 T N -1.210 113.345 114.554 0.002 0.000 3.070 204 T HA -0.242 4.108 4.350 0.000 0.000 0.270 204 T C 1.729 176.440 174.700 0.018 0.000 1.175 204 T CA 1.727 63.834 62.100 0.012 0.000 1.073 204 T CB -0.698 68.183 68.868 0.022 0.000 0.840 204 T HN 0.540 nan 8.240 nan 0.000 0.576 205 T N -1.466 113.099 114.554 0.018 0.000 3.067 205 T HA 0.155 4.505 4.350 0.000 0.000 0.261 205 T C 0.754 175.466 174.700 0.019 0.000 1.110 205 T CA -0.019 62.095 62.100 0.024 0.000 1.113 205 T CB -0.249 68.634 68.868 0.025 0.000 0.917 205 T HN 0.458 nan 8.240 nan 0.000 0.499 206 K N 1.637 122.045 120.400 0.013 0.000 2.356 206 K HA 0.466 4.786 4.320 0.000 0.000 0.243 206 K C 0.650 177.255 176.600 0.009 0.000 1.072 206 K CA -0.322 55.971 56.287 0.010 0.000 1.014 206 K CB 0.737 33.241 32.500 0.006 0.000 1.523 206 K HN 0.126 nan 8.250 nan 0.000 0.455 207 L N 1.085 122.315 121.223 0.011 0.000 2.151 207 L HA -0.397 3.943 4.340 0.000 0.000 0.219 207 L C 1.611 178.485 176.870 0.007 0.000 1.083 207 L CA 1.465 56.311 54.840 0.010 0.000 0.782 207 L CB -0.520 41.546 42.059 0.012 0.000 0.891 207 L HN 0.632 nan 8.230 nan 0.000 0.439 208 D N -0.065 120.339 120.400 0.006 0.000 2.088 208 D HA -0.207 4.433 4.640 0.000 0.000 0.191 208 D C 1.959 178.261 176.300 0.003 0.000 0.992 208 D CA 1.601 55.604 54.000 0.005 0.000 0.831 208 D CB -0.311 40.491 40.800 0.004 0.000 0.973 208 D HN 0.494 nan 8.370 nan 0.000 0.447 209 E N 0.539 120.740 120.200 0.002 0.000 2.086 209 E HA -0.184 4.166 4.350 0.000 0.000 0.205 209 E C 2.428 179.028 176.600 -0.000 0.000 1.027 209 E CA 1.164 57.564 56.400 -0.001 0.000 0.830 209 E CB -0.140 29.559 29.700 -0.003 0.000 0.751 209 E HN 0.088 nan 8.360 nan 0.000 0.456 210 V N 1.453 121.368 119.914 0.001 0.000 2.252 210 V HA -0.344 3.776 4.120 0.000 0.000 0.249 210 V C 2.373 178.468 176.094 0.002 0.000 1.056 210 V CA 2.027 64.328 62.300 0.002 0.000 1.022 210 V CB -1.016 30.809 31.823 0.003 0.000 0.641 210 V HN 0.367 nan 8.190 nan 0.000 0.445 211 A N 0.268 123.090 122.820 0.003 0.000 1.841 211 A HA -0.200 4.120 4.320 0.000 0.000 0.216 211 A C 2.494 180.080 177.584 0.004 0.000 1.199 211 A CA 2.713 54.753 52.037 0.004 0.000 0.621 211 A CB -1.216 17.787 19.000 0.005 0.000 0.835 211 A HN 0.653 nan 8.150 nan 0.000 0.445 212 A N -0.434 122.388 122.820 0.003 0.000 1.927 212 A HA 0.028 4.348 4.320 0.000 0.000 0.220 212 A C 2.451 180.036 177.584 0.002 0.000 1.185 212 A CA 2.632 54.670 52.037 0.002 0.000 0.639 212 A CB -1.017 17.984 19.000 0.001 0.000 0.820 212 A HN 1.262 nan 8.150 nan 0.000 0.451 213 A N -0.987 121.834 122.820 0.000 0.000 2.067 213 A HA 0.278 4.598 4.320 0.000 0.000 0.217 213 A C 0.985 178.571 177.584 0.004 0.000 1.156 213 A CA 0.360 52.397 52.037 -0.000 0.000 0.683 213 A CB -0.317 18.681 19.000 -0.004 0.000 0.808 213 A HN 0.444 nan 8.150 nan 0.000 0.455 214 I N 1.027 121.601 120.570 0.006 0.000 2.294 214 I HA 0.319 4.489 4.170 0.000 0.000 0.295 214 I C 1.108 177.232 176.117 0.011 0.000 1.098 214 I CA -0.408 60.898 61.300 0.010 0.000 1.277 214 I CB 0.741 38.746 38.000 0.008 0.000 1.434 214 I HN 0.221 nan 8.210 nan 0.000 0.498 215 G N 6.571 115.379 108.800 0.013 0.000 2.773 215 G HA2 0.360 4.320 3.960 0.000 0.000 0.186 215 G HA3 0.360 4.320 3.960 0.000 0.000 0.186 215 G C -1.994 172.916 174.900 0.017 0.000 1.411 215 G CA -0.500 44.608 45.100 0.013 0.000 1.054 215 G HN 0.346 nan 8.290 nan 0.000 0.579 216 P HA 0.106 nan 4.420 nan 0.000 0.230 216 P C 1.331 178.643 177.300 0.020 0.000 1.168 216 P CA 0.622 63.732 63.100 0.018 0.000 0.793 216 P CB 0.464 32.173 31.700 0.015 0.000 0.851 217 Q N -0.999 118.813 119.800 0.020 0.000 2.424 217 Q HA 0.102 4.442 4.340 0.000 0.000 0.204 217 Q C 0.336 176.352 176.000 0.027 0.000 0.933 217 Q CA 0.601 56.417 55.803 0.022 0.000 0.929 217 Q CB -1.072 27.677 28.738 0.018 0.000 1.037 217 Q HN 0.159 nan 8.270 nan 0.000 0.511 218 T N 2.319 116.890 114.554 0.028 0.000 2.793 218 T HA 0.060 4.410 4.350 0.000 0.000 0.289 218 T C 1.031 175.756 174.700 0.042 0.000 0.956 218 T CA 0.227 62.348 62.100 0.034 0.000 1.177 218 T CB 0.483 69.368 68.868 0.030 0.000 0.897 218 T HN -0.045 nan 8.240 nan 0.000 0.533 219 K N 2.048 122.478 120.400 0.049 0.000 2.380 219 K HA 0.292 4.612 4.320 0.000 0.000 0.198 219 K C -0.190 176.449 176.600 0.065 0.000 1.070 219 K CA -0.109 56.211 56.287 0.055 0.000 1.040 219 K CB 0.569 33.099 32.500 0.052 0.000 0.903 219 K HN 0.376 nan 8.250 nan 0.000 0.549 220 L N 0.644 121.910 121.223 0.073 0.000 2.470 220 L HA 0.387 4.727 4.340 0.000 0.000 0.268 220 L C -1.567 175.367 176.870 0.107 0.000 0.964 220 L CA -0.751 54.144 54.840 0.092 0.000 0.839 220 L CB 2.260 44.392 42.059 0.122 0.000 1.276 220 L HN -0.268 nan 8.230 nan 0.000 0.403 221 V N 4.329 124.301 119.914 0.097 0.000 2.417 221 V HA 0.441 4.561 4.120 0.000 0.000 0.291 221 V C -1.240 174.969 176.094 0.192 0.000 1.024 221 V CA -0.397 61.965 62.300 0.104 0.000 0.861 221 V CB 1.732 33.575 31.823 0.034 0.000 0.985 221 V HN 0.793 nan 8.190 nan 0.000 0.436 222 W N 7.498 128.790 121.300 -0.013 0.000 2.391 222 W HA 0.629 5.289 4.660 -0.000 0.000 0.312 222 W C -1.814 174.702 176.519 -0.006 0.000 1.003 222 W CA -1.127 56.212 57.345 -0.009 0.000 1.375 222 W CB 1.234 30.692 29.460 -0.004 0.000 1.253 222 W HN 0.328 nan 8.180 nan 0.000 0.416 223 L N 3.097 124.528 121.223 0.347 0.000 2.440 223 L HA 0.574 4.914 4.340 0.000 0.000 0.262 223 L C -0.123 176.895 176.870 0.247 0.000 1.072 223 L CA -0.827 54.145 54.840 0.220 0.000 0.798 223 L CB 1.099 43.222 42.059 0.106 0.000 1.307 223 L HN 0.454 nan 8.230 nan 0.000 0.475 224 E N -0.263 120.028 120.200 0.152 0.000 2.683 224 E HA 0.370 4.720 4.350 0.000 0.000 0.339 224 E C -1.867 174.786 176.600 0.088 0.000 0.921 224 E CA -0.047 56.431 56.400 0.131 0.000 0.786 224 E CB 1.021 30.828 29.700 0.179 0.000 1.363 224 E HN 0.435 nan 8.360 nan 0.000 0.401 225 S N 4.718 120.460 115.700 0.070 0.000 2.614 225 S HA 0.594 5.064 4.470 0.000 0.000 0.275 225 S C -2.779 171.868 174.600 0.078 0.000 1.161 225 S CA -1.143 57.100 58.200 0.071 0.000 0.969 225 S CB 1.308 64.553 63.200 0.074 0.000 1.059 225 S HN 0.334 nan 8.310 nan 0.000 0.482 226 P HA 0.217 nan 4.420 nan 0.000 0.270 226 P C -0.195 177.124 177.300 0.032 0.000 1.223 226 P CA -0.232 62.884 63.100 0.026 0.000 0.785 226 P CB 0.344 32.014 31.700 -0.049 0.000 0.923 227 T N -1.374 113.205 114.554 0.040 0.000 2.874 227 T HA 0.319 4.669 4.350 0.000 0.000 0.281 227 T C -0.084 174.625 174.700 0.016 0.000 0.994 227 T CA -0.674 61.447 62.100 0.036 0.000 1.015 227 T CB 0.374 69.259 68.868 0.029 0.000 1.028 227 T HN 0.292 nan 8.240 nan 0.000 0.523 228 N N 1.542 120.253 118.700 0.019 0.000 2.372 228 N HA 0.483 5.223 4.740 0.000 0.000 0.291 228 N C -1.715 173.782 175.510 -0.021 0.000 1.024 228 N CA -1.907 51.144 53.050 0.002 0.000 0.873 228 N CB 1.676 40.188 38.487 0.042 0.000 1.206 228 N HN 0.542 nan 8.380 nan 0.000 0.486 229 P HA 0.140 nan 4.420 nan 0.000 0.275 229 P C 0.691 177.934 177.300 -0.095 0.000 1.310 229 P CA 0.177 63.239 63.100 -0.064 0.000 0.904 229 P CB 0.525 32.181 31.700 -0.073 0.000 1.381 230 R N 0.569 120.972 120.500 -0.162 0.000 2.189 230 R HA -0.039 4.301 4.340 0.000 0.000 0.223 230 R C 1.275 177.633 176.300 0.098 0.000 1.092 230 R CA 1.176 57.142 56.100 -0.222 0.000 0.989 230 R CB -1.391 28.766 30.300 -0.238 0.000 0.876 230 R HN 0.273 nan 8.270 nan 0.000 0.457 231 Q N 0.136 119.989 119.800 0.088 0.000 2.479 231 Q HA -0.139 4.201 4.340 0.000 0.000 0.282 231 Q C -1.104 175.027 176.000 0.218 0.000 1.279 231 Q CA 0.766 56.638 55.803 0.116 0.000 0.815 231 Q CB -2.137 26.642 28.738 0.068 0.000 1.204 231 Q HN 0.823 nan 8.270 nan 0.000 0.444 232 Q N 0.737 120.623 119.800 0.144 0.000 2.314 232 Q HA 0.360 4.700 4.340 0.000 0.000 0.258 232 Q C 0.628 176.694 176.000 0.109 0.000 0.954 232 Q CA -0.042 55.836 55.803 0.125 0.000 0.890 232 Q CB 0.935 29.714 28.738 0.067 0.000 1.210 232 Q HN 0.219 nan 8.270 nan 0.000 0.410 233 I N 1.571 122.211 120.570 0.117 0.000 2.359 233 I HA 0.277 4.447 4.170 0.000 0.000 0.294 233 I C 0.267 176.434 176.117 0.084 0.000 0.987 233 I CA -0.357 61.013 61.300 0.115 0.000 1.225 233 I CB 1.122 39.213 38.000 0.152 0.000 1.366 233 I HN 0.388 nan 8.210 nan 0.000 0.466 234 S N 3.886 119.629 115.700 0.072 0.000 2.578 234 S HA 0.306 4.776 4.470 0.000 0.000 0.301 234 S C -0.395 174.232 174.600 0.045 0.000 1.091 234 S CA -0.670 57.562 58.200 0.052 0.000 1.032 234 S CB 2.002 65.230 63.200 0.045 0.000 1.064 234 S HN 0.526 nan 8.310 nan 0.000 0.508 235 D N 1.494 121.915 120.400 0.036 0.000 2.393 235 D HA 0.258 4.898 4.640 0.000 0.000 0.232 235 D C 0.737 177.045 176.300 0.014 0.000 1.192 235 D CA -0.146 53.870 54.000 0.028 0.000 0.882 235 D CB 0.423 41.242 40.800 0.031 0.000 1.038 235 D HN 0.419 nan 8.370 nan 0.000 0.499 236 I N 3.300 123.873 120.570 0.005 0.000 2.546 236 I HA -0.157 4.013 4.170 0.000 0.000 0.255 236 I C 2.456 178.567 176.117 -0.010 0.000 1.163 236 I CA 0.374 61.671 61.300 -0.005 0.000 1.457 236 I CB 0.126 38.119 38.000 -0.012 0.000 1.092 236 I HN 0.233 nan 8.210 nan 0.000 0.434 237 R N 1.048 121.547 120.500 -0.003 0.000 2.075 237 R HA -0.106 4.234 4.340 0.000 0.000 0.232 237 R C 2.141 178.442 176.300 0.003 0.000 1.126 237 R CA 1.109 57.211 56.100 0.004 0.000 0.963 237 R CB -0.277 30.029 30.300 0.010 0.000 0.858 237 R HN 0.360 nan 8.270 nan 0.000 0.435 238 K N 0.431 120.833 120.400 0.004 0.000 2.155 238 K HA 0.019 4.339 4.320 0.000 0.000 0.203 238 K C 2.068 178.661 176.600 -0.011 0.000 1.052 238 K CA 0.851 57.140 56.287 0.004 0.000 0.948 238 K CB 0.050 32.557 32.500 0.012 0.000 0.728 238 K HN 0.154 nan 8.250 nan 0.000 0.448 239 I N 0.751 121.309 120.570 -0.020 0.000 2.353 239 I HA -0.208 3.962 4.170 0.000 0.000 0.248 239 I C 1.978 178.040 176.117 -0.091 0.000 1.119 239 I CA 0.899 62.178 61.300 -0.035 0.000 1.417 239 I CB -0.110 37.878 38.000 -0.021 0.000 1.078 239 I HN 0.046 nan 8.210 nan 0.000 0.421 240 S N 0.913 116.543 115.700 -0.116 0.000 2.382 240 S HA -0.195 4.275 4.470 0.000 0.000 0.228 240 S C 1.794 176.218 174.600 -0.293 0.000 1.027 240 S CA 1.650 59.687 58.200 -0.273 0.000 0.991 240 S CB -0.294 62.815 63.200 -0.152 0.000 0.823 240 S HN 0.596 nan 8.310 nan 0.000 0.469 241 E N 1.361 121.520 120.200 -0.069 0.000 2.072 241 E HA -0.123 4.227 4.350 0.000 0.000 0.191 241 E C 1.981 178.588 176.600 0.011 0.000 0.985 241 E CA 1.044 57.458 56.400 0.023 0.000 0.801 241 E CB -0.462 29.260 29.700 0.037 0.000 0.750 241 E HN 0.443 nan 8.360 nan 0.000 0.452 242 M N 1.402 120.990 119.600 -0.020 0.000 2.065 242 M HA -0.146 4.334 4.480 0.000 0.000 0.259 242 M C 2.731 179.024 176.300 -0.010 0.000 1.071 242 M CA 1.884 57.179 55.300 -0.008 0.000 1.109 242 M CB -0.551 32.042 32.600 -0.012 0.000 1.313 242 M HN 0.281 nan 8.290 nan 0.000 0.408 243 A N -0.308 122.475 122.820 -0.060 0.000 1.883 243 A HA -0.224 4.096 4.320 0.000 0.000 0.217 243 A C 1.737 179.331 177.584 0.016 0.000 1.186 243 A CA 1.960 53.965 52.037 -0.054 0.000 0.624 243 A CB -1.489 17.437 19.000 -0.124 0.000 0.822 243 A HN 0.612 nan 8.150 nan 0.000 0.444 244 H N -0.950 118.133 119.070 0.021 0.000 2.387 244 H HA 0.039 4.595 4.556 -0.000 0.000 0.299 244 H C 2.237 177.575 175.328 0.016 0.000 1.090 244 H CA 0.609 56.668 56.048 0.018 0.000 1.332 244 H CB 0.016 29.788 29.762 0.016 0.000 1.386 244 H HN 0.563 nan 8.280 nan 0.000 0.516 245 A N 0.422 123.322 122.820 0.133 0.000 2.239 245 A HA -0.078 4.242 4.320 0.000 0.000 0.209 245 A C 1.612 179.232 177.584 0.059 0.000 1.171 245 A CA 0.855 52.939 52.037 0.079 0.000 0.768 245 A CB 0.150 19.183 19.000 0.055 0.000 0.790 245 A HN 0.378 nan 8.150 nan 0.000 0.478 246 Q N -1.693 118.145 119.800 0.065 0.000 2.189 246 Q HA 0.203 4.543 4.340 0.000 0.000 0.223 246 Q C 0.864 176.899 176.000 0.058 0.000 0.828 246 Q CA 0.539 56.372 55.803 0.049 0.000 0.967 246 Q CB 0.645 29.405 28.738 0.036 0.000 1.139 246 Q HN 0.889 nan 8.270 nan 0.000 0.497 247 G N 1.607 110.457 108.800 0.083 0.000 2.198 247 G HA2 -0.272 3.688 3.960 0.000 0.000 0.260 247 G HA3 -0.272 3.688 3.960 0.000 0.000 0.260 247 G C 0.200 175.156 174.900 0.092 0.000 1.025 247 G CA 0.409 45.559 45.100 0.083 0.000 0.769 247 G HN 0.507 nan 8.290 nan 0.000 0.507 248 A N -0.489 122.397 122.820 0.110 0.000 2.312 248 A HA 0.841 5.161 4.320 0.000 0.000 0.328 248 A C 0.508 178.171 177.584 0.130 0.000 1.158 248 A CA -0.636 51.456 52.037 0.092 0.000 0.821 248 A CB 0.909 19.942 19.000 0.055 0.000 1.170 248 A HN 0.703 nan 8.150 nan 0.000 0.490 249 L N 1.434 122.718 121.223 0.101 0.000 2.395 249 L HA 0.393 4.733 4.340 0.000 0.000 0.269 249 L C -0.512 176.397 176.870 0.064 0.000 1.133 249 L CA -0.488 54.416 54.840 0.108 0.000 0.812 249 L CB 1.340 43.443 42.059 0.074 0.000 1.125 249 L HN 0.401 nan 8.230 nan 0.000 0.452 250 V N 4.077 124.026 119.914 0.059 0.000 2.409 250 V HA 0.332 4.452 4.120 0.000 0.000 0.291 250 V C -0.365 175.728 176.094 -0.003 0.000 1.020 250 V CA -0.514 61.788 62.300 0.002 0.000 0.848 250 V CB 1.941 33.716 31.823 -0.081 0.000 0.990 250 V HN 0.403 nan 8.190 nan 0.000 0.430 251 L N 7.100 128.307 121.223 -0.026 0.000 2.307 251 L HA 0.752 5.092 4.340 0.000 0.000 0.284 251 L C -0.661 176.146 176.870 -0.105 0.000 1.023 251 L CA 0.080 54.850 54.840 -0.118 0.000 0.810 251 L CB 1.845 43.736 42.059 -0.280 0.000 1.231 251 L HN 0.408 nan 8.230 nan 0.000 0.423 252 V N 4.330 124.172 119.914 -0.120 0.000 2.407 252 V HA 0.316 4.436 4.120 0.000 0.000 0.291 252 V C -0.797 175.208 176.094 -0.149 0.000 1.018 252 V CA -0.717 61.532 62.300 -0.084 0.000 0.842 252 V CB 1.522 33.311 31.823 -0.057 0.000 0.996 252 V HN 0.745 nan 8.190 nan 0.000 0.426 253 D N 3.996 124.330 120.400 -0.111 0.000 2.393 253 D HA 0.076 4.716 4.640 0.000 0.000 0.232 253 D C 0.545 176.793 176.300 -0.086 0.000 1.192 253 D CA 0.034 53.962 54.000 -0.121 0.000 0.882 253 D CB 0.682 41.478 40.800 -0.007 0.000 1.038 253 D HN 0.508 nan 8.370 nan 0.000 0.499 254 N N 1.735 120.307 118.700 -0.214 0.000 2.313 254 N HA 0.006 4.746 4.740 0.000 0.000 0.207 254 N C 1.070 176.580 175.510 -0.001 0.000 1.141 254 N CA -0.048 52.901 53.050 -0.169 0.000 0.830 254 N CB 0.295 38.590 38.487 -0.321 0.000 1.008 254 N HN 0.141 nan 8.380 nan 0.000 0.481 255 S N 0.319 116.069 115.700 0.082 0.000 2.381 255 S HA -0.205 4.265 4.470 0.000 0.000 0.230 255 S C 1.705 176.630 174.600 0.541 0.000 1.052 255 S CA 1.066 59.462 58.200 0.326 0.000 1.068 255 S CB -0.271 63.091 63.200 0.270 0.000 0.918 255 S HN 0.550 nan 8.310 nan 0.000 0.448 256 I N 0.166 120.942 120.570 0.344 0.000 2.830 256 I HA -0.067 4.103 4.170 0.000 0.000 0.263 256 I C 1.506 177.776 176.117 0.255 0.000 1.230 256 I CA 0.910 62.368 61.300 0.263 0.000 1.480 256 I CB 0.000 37.924 38.000 -0.127 0.000 1.095 256 I HN 0.271 nan 8.210 nan 0.000 0.455 257 M N -0.102 119.590 119.600 0.154 0.000 2.691 257 M HA 0.128 4.607 4.480 0.000 0.000 0.261 257 M C 1.023 177.302 176.300 -0.035 0.000 1.227 257 M CA 1.086 56.395 55.300 0.015 0.000 1.197 257 M CB -0.824 31.788 32.600 0.021 0.000 1.294 257 M HN 0.407 nan 8.290 nan 0.000 0.508 258 S N 0.111 115.916 115.700 0.175 0.000 3.662 258 S HA -0.097 4.373 4.470 0.000 0.000 0.787 258 S C -2.295 172.367 174.600 0.105 0.000 1.315 258 S CA 0.026 58.330 58.200 0.174 0.000 1.186 258 S CB -1.861 61.314 63.200 -0.042 0.000 0.500 258 S HN 0.142 nan 8.310 nan 0.000 0.528 259 P HA -0.006 nan 4.420 nan 0.000 0.222 259 P C 1.305 178.588 177.300 -0.028 0.000 1.142 259 P CA 1.521 64.625 63.100 0.006 0.000 0.788 259 P CB -0.317 31.346 31.700 -0.061 0.000 0.767 260 V N -5.266 114.612 119.914 -0.061 0.000 3.514 260 V HA 0.226 4.346 4.120 0.000 0.000 0.301 260 V C 1.099 177.151 176.094 -0.071 0.000 1.346 260 V CA 0.681 62.943 62.300 -0.064 0.000 1.156 260 V CB -0.911 30.869 31.823 -0.071 0.000 1.029 260 V HN 0.049 nan 8.190 nan 0.000 0.428 261 L N -0.519 120.658 121.223 -0.077 0.000 3.284 261 L HA 0.482 4.822 4.340 0.000 0.000 0.294 261 L C 0.473 177.273 176.870 -0.116 0.000 1.183 261 L CA 0.579 55.361 54.840 -0.096 0.000 1.056 261 L CB 1.045 43.037 42.059 -0.113 0.000 1.513 261 L HN 0.360 nan 8.230 nan 0.000 0.601 262 S N 0.483 116.136 115.700 -0.077 0.000 2.542 262 S HA 0.523 4.993 4.470 0.000 0.000 0.276 262 S C -1.447 173.137 174.600 -0.027 0.000 1.148 262 S CA -0.593 57.558 58.200 -0.081 0.000 0.886 262 S CB 1.400 64.543 63.200 -0.096 0.000 1.109 262 S HN 0.210 nan 8.310 nan 0.000 0.458 263 R N 3.635 124.116 120.500 -0.031 0.000 2.718 263 R HA 0.250 4.590 4.340 0.000 0.000 0.266 263 R C -2.503 173.790 176.300 -0.012 0.000 1.776 263 R CA -1.561 54.537 56.100 -0.003 0.000 1.567 263 R CB 1.200 31.499 30.300 -0.002 0.000 1.336 263 R HN 0.374 nan 8.270 nan 0.000 0.619 264 P HA -0.185 nan 4.420 nan 0.000 0.218 264 P C 0.951 178.250 177.300 -0.001 0.000 1.146 264 P CA 1.224 64.311 63.100 -0.021 0.000 0.820 264 P CB 0.250 31.928 31.700 -0.037 0.000 0.778 265 L N -0.915 120.313 121.223 0.008 0.000 2.549 265 L HA -0.096 4.244 4.340 0.000 0.000 0.229 265 L C 1.540 178.423 176.870 0.021 0.000 1.158 265 L CA 1.144 55.997 54.840 0.022 0.000 0.842 265 L CB -0.760 41.315 42.059 0.025 0.000 0.952 265 L HN 0.054 nan 8.230 nan 0.000 0.452 266 E N 0.000 120.206 120.200 0.009 0.000 2.451 266 E HA 0.154 4.504 4.350 0.000 0.000 0.194 266 E C 0.808 177.412 176.600 0.007 0.000 1.027 266 E CA -0.044 56.360 56.400 0.007 0.000 0.914 266 E CB 0.432 30.131 29.700 -0.003 0.000 1.054 266 E HN 0.482 nan 8.360 nan 0.000 0.461 267 L N -1.329 119.902 121.223 0.012 0.000 3.298 267 L HA 0.379 4.719 4.340 0.000 0.000 0.296 267 L C 1.105 177.993 176.870 0.031 0.000 1.237 267 L CA -0.035 54.811 54.840 0.010 0.000 1.038 267 L CB 1.009 43.062 42.059 -0.011 0.000 1.423 267 L HN 0.234 nan 8.230 nan 0.000 0.605 268 G N 0.434 109.273 108.800 0.065 0.000 2.213 268 G HA2 -0.229 3.731 3.960 0.000 0.000 0.226 268 G HA3 -0.229 3.731 3.960 0.000 0.000 0.226 268 G C 0.478 175.475 174.900 0.161 0.000 0.992 268 G CA -0.098 45.085 45.100 0.139 0.000 0.632 268 G HN 0.459 nan 8.290 nan 0.000 0.511 269 A N 0.318 123.181 122.820 0.072 0.000 2.425 269 A HA 0.557 4.877 4.320 0.000 0.000 0.242 269 A C 1.060 178.701 177.584 0.096 0.000 1.077 269 A CA 0.960 53.029 52.037 0.054 0.000 0.781 269 A CB 0.291 19.295 19.000 0.008 0.000 1.020 269 A HN 0.254 nan 8.150 nan 0.000 0.494 270 D N 0.014 120.472 120.400 0.096 0.000 2.379 270 D HA 0.193 4.833 4.640 0.000 0.000 0.218 270 D C -0.024 176.311 176.300 0.058 0.000 1.006 270 D CA 1.075 55.132 54.000 0.095 0.000 0.893 270 D CB 0.373 41.246 40.800 0.123 0.000 1.019 270 D HN 0.497 nan 8.370 nan 0.000 0.503 271 I N 1.487 122.072 120.570 0.024 0.000 2.569 271 I HA 0.214 4.384 4.170 0.000 0.000 0.290 271 I C -0.868 175.223 176.117 -0.043 0.000 1.088 271 I CA -0.783 60.521 61.300 0.007 0.000 1.047 271 I CB 3.160 41.150 38.000 -0.016 0.000 1.237 271 I HN -0.364 nan 8.210 nan 0.000 0.421 272 V N 6.373 126.266 119.914 -0.034 0.000 2.513 272 V HA 0.538 4.658 4.120 0.000 0.000 0.299 272 V C -0.066 175.949 176.094 -0.132 0.000 1.035 272 V CA -0.542 61.694 62.300 -0.106 0.000 0.889 272 V CB 1.969 33.738 31.823 -0.089 0.000 0.988 272 V HN 0.636 nan 8.190 nan 0.000 0.440 273 M N 4.785 124.242 119.600 -0.238 0.000 2.464 273 M HA 0.572 5.052 4.480 0.000 0.000 0.308 273 M C -1.723 174.409 176.300 -0.280 0.000 1.127 273 M CA -0.285 54.900 55.300 -0.191 0.000 0.913 273 M CB 2.006 34.473 32.600 -0.221 0.000 1.689 273 M HN 0.745 nan 8.290 nan 0.000 0.445 274 H N 1.319 120.389 119.070 -0.000 0.000 2.717 274 H HA 0.277 4.833 4.556 -0.000 0.000 0.366 274 H C -0.944 174.388 175.328 0.006 0.000 1.132 274 H CA -0.487 55.578 56.048 0.028 0.000 1.180 274 H CB 2.212 32.007 29.762 0.054 0.000 1.678 274 H HN 0.699 nan 8.280 nan 0.000 0.537 275 S N 1.664 117.434 115.700 0.116 0.000 2.473 275 S HA 0.294 4.764 4.470 0.000 0.000 0.312 275 S C 1.108 175.721 174.600 0.022 0.000 1.087 275 S CA -0.306 57.898 58.200 0.007 0.000 1.077 275 S CB -0.109 63.026 63.200 -0.109 0.000 1.065 275 S HN 0.725 nan 8.310 nan 0.000 0.510 276 A N 4.247 127.093 122.820 0.044 0.000 2.248 276 A HA 0.049 4.369 4.320 0.000 0.000 0.210 276 A C 1.928 179.492 177.584 -0.032 0.000 1.174 276 A CA 1.290 53.338 52.037 0.017 0.000 0.750 276 A CB -0.799 18.214 19.000 0.022 0.000 0.780 276 A HN 0.773 nan 8.150 nan 0.000 0.478 277 T N 0.107 114.620 114.554 -0.067 0.000 2.962 277 T HA -0.075 4.275 4.350 0.000 0.000 0.270 277 T C 1.690 176.271 174.700 -0.200 0.000 1.088 277 T CA 1.289 63.322 62.100 -0.111 0.000 1.127 277 T CB 0.006 68.797 68.868 -0.128 0.000 0.883 277 T HN 0.478 nan 8.240 nan 0.000 0.493 278 K N 0.732 120.976 120.400 -0.261 0.000 2.558 278 K HA 0.248 4.568 4.320 0.000 0.000 0.191 278 K C 1.746 178.168 176.600 -0.297 0.000 1.085 278 K CA 0.453 56.459 56.287 -0.469 0.000 1.163 278 K CB -1.006 31.051 32.500 -0.740 0.000 1.559 278 K HN 0.246 nan 8.250 nan 0.000 0.466 279 F N 1.544 121.465 119.950 -0.047 0.000 2.259 279 F HA 0.014 4.541 4.527 0.000 0.000 0.298 279 F C 2.427 178.201 175.800 -0.043 0.000 1.088 279 F CA 0.535 58.530 58.000 -0.009 0.000 1.358 279 F CB -0.354 38.684 39.000 0.062 0.000 1.040 279 F HN 0.057 nan 8.300 nan 0.000 0.505 280 I N 0.090 120.737 120.570 0.130 0.000 2.090 280 I HA -0.335 3.835 4.170 0.000 0.000 0.236 280 I C 2.718 178.844 176.117 0.015 0.000 1.064 280 I CA 1.468 62.785 61.300 0.027 0.000 1.324 280 I CB -0.842 37.138 38.000 -0.034 0.000 1.044 280 I HN 0.098 nan 8.210 nan 0.000 0.399 281 A N 0.232 123.052 122.820 0.000 0.000 1.898 281 A HA -0.028 4.292 4.320 0.000 0.000 0.216 281 A C 2.143 179.784 177.584 0.095 0.000 1.181 281 A CA 1.622 53.670 52.037 0.018 0.000 0.620 281 A CB -1.179 17.815 19.000 -0.010 0.000 0.819 281 A HN 0.675 nan 8.150 nan 0.000 0.442 282 G N -2.299 106.498 108.800 -0.005 0.000 2.205 282 G HA2 -0.348 3.612 3.960 0.000 0.000 0.269 282 G HA3 -0.348 3.612 3.960 0.000 0.000 0.269 282 G C 0.396 175.088 174.900 -0.346 0.000 0.977 282 G CA 1.337 46.354 45.100 -0.138 0.000 0.652 282 G HN 0.808 nan 8.290 nan 0.000 0.539 283 H N -0.895 118.134 119.070 -0.069 0.000 2.785 283 H HA 0.458 5.014 4.556 -0.000 0.000 0.268 283 H C 1.620 176.912 175.328 -0.059 0.000 1.153 283 H CA 0.427 56.441 56.048 -0.057 0.000 1.111 283 H CB 0.625 30.359 29.762 -0.048 0.000 1.633 283 H HN 0.414 nan 8.280 nan 0.000 0.576 284 S N 0.279 115.973 115.700 -0.009 0.000 3.270 284 S HA -0.234 4.236 4.470 0.000 0.000 0.293 284 S C 0.838 175.439 174.600 0.002 0.000 1.278 284 S CA 1.442 59.624 58.200 -0.031 0.000 1.038 284 S CB -1.206 61.976 63.200 -0.030 0.000 1.218 284 S HN 0.833 nan 8.310 nan 0.000 0.659 285 D N -0.197 120.218 120.400 0.026 0.000 2.433 285 D HA 0.391 5.031 4.640 0.000 0.000 0.211 285 D C 0.116 176.422 176.300 0.011 0.000 1.114 285 D CA 0.022 54.037 54.000 0.025 0.000 0.837 285 D CB 0.215 41.036 40.800 0.036 0.000 0.984 285 D HN 0.392 nan 8.370 nan 0.000 0.505 286 V N -0.099 119.811 119.914 -0.008 0.000 2.888 286 V HA 0.472 4.592 4.120 0.000 0.000 0.309 286 V C -0.875 175.210 176.094 -0.015 0.000 1.114 286 V CA -0.953 61.339 62.300 -0.014 0.000 0.940 286 V CB 1.867 33.663 31.823 -0.045 0.000 1.021 286 V HN -0.036 nan 8.190 nan 0.000 0.426 287 M N 3.346 122.948 119.600 0.003 0.000 2.238 287 M HA 0.874 5.354 4.480 0.000 0.000 0.350 287 M C -0.237 176.075 176.300 0.021 0.000 1.138 287 M CA -0.171 55.133 55.300 0.006 0.000 1.040 287 M CB 1.210 33.824 32.600 0.024 0.000 1.639 287 M HN 1.139 nan 8.290 nan 0.000 0.451 288 A N 2.812 125.645 122.820 0.021 0.000 2.594 288 A HA 0.803 5.123 4.320 0.000 0.000 0.296 288 A C -0.905 176.723 177.584 0.073 0.000 1.056 288 A CA -0.409 51.660 52.037 0.054 0.000 0.693 288 A CB 0.885 19.907 19.000 0.036 0.000 1.278 288 A HN 0.919 nan 8.150 nan 0.000 0.408 289 G N -0.374 108.510 108.800 0.140 0.000 2.481 289 G HA2 0.681 4.641 3.960 0.000 0.000 0.315 289 G HA3 0.681 4.641 3.960 0.000 0.000 0.315 289 G C -1.402 173.653 174.900 0.257 0.000 1.231 289 G CA -0.656 44.538 45.100 0.156 0.000 0.968 289 G HN 1.244 nan 8.290 nan 0.000 0.482 290 V N 1.213 121.268 119.914 0.234 0.000 2.789 290 V HA 0.557 4.677 4.120 0.000 0.000 0.311 290 V C -0.542 175.718 176.094 0.275 0.000 1.073 290 V CA -0.706 61.767 62.300 0.289 0.000 0.921 290 V CB 2.074 34.026 31.823 0.215 0.000 1.009 290 V HN 0.626 nan 8.190 nan 0.000 0.426 291 L N 3.475 124.921 121.223 0.371 0.000 2.372 291 L HA 0.792 5.132 4.340 0.000 0.000 0.274 291 L C -0.151 176.902 176.870 0.305 0.000 0.988 291 L CA -0.557 54.475 54.840 0.321 0.000 0.833 291 L CB 1.839 44.168 42.059 0.449 0.000 1.236 291 L HN 0.776 nan 8.230 nan 0.000 0.410 292 A N 4.586 127.518 122.820 0.187 0.000 2.273 292 A HA 0.739 5.059 4.320 0.000 0.000 0.315 292 A C -0.678 176.980 177.584 0.122 0.000 1.256 292 A CA -0.420 51.691 52.037 0.123 0.000 0.851 292 A CB 1.216 20.282 19.000 0.110 0.000 1.172 292 A HN 0.388 nan 8.150 nan 0.000 0.508 293 V N 2.253 122.251 119.914 0.140 0.000 2.581 293 V HA 0.524 4.644 4.120 0.000 0.000 0.303 293 V C -0.056 176.097 176.094 0.099 0.000 1.041 293 V CA -0.732 61.665 62.300 0.161 0.000 0.907 293 V CB 1.845 33.865 31.823 0.328 0.000 0.994 293 V HN 0.875 nan 8.190 nan 0.000 0.442 294 K N 2.705 123.156 120.400 0.084 0.000 2.339 294 K HA 0.718 5.038 4.320 0.000 0.000 0.264 294 K C -0.293 176.341 176.600 0.056 0.000 0.986 294 K CA 0.489 56.809 56.287 0.056 0.000 0.866 294 K CB 1.060 33.587 32.500 0.044 0.000 1.103 294 K HN 1.253 nan 8.250 nan 0.000 0.441 295 G N 3.809 112.638 108.800 0.048 0.000 3.438 295 G HA2 -0.098 3.862 3.960 0.000 0.000 0.684 295 G HA3 -0.098 3.862 3.960 0.000 0.000 0.684 295 G C 0.061 174.999 174.900 0.064 0.000 1.192 295 G CA -0.585 44.541 45.100 0.043 0.000 1.013 295 G HN 0.493 nan 8.290 nan 0.000 0.530 296 E N 1.569 121.799 120.200 0.049 0.000 2.085 296 E HA -0.216 4.134 4.350 0.000 0.000 0.194 296 E C 2.902 179.545 176.600 0.071 0.000 0.994 296 E CA 2.403 58.839 56.400 0.060 0.000 0.801 296 E CB -0.350 29.371 29.700 0.036 0.000 0.743 296 E HN 1.055 nan 8.360 nan 0.000 0.453 297 K N 1.323 121.752 120.400 0.049 0.000 2.009 297 K HA -0.119 4.201 4.320 0.000 0.000 0.210 297 K C 2.218 178.855 176.600 0.061 0.000 1.049 297 K CA 1.521 57.834 56.287 0.043 0.000 0.929 297 K CB -1.258 31.256 32.500 0.023 0.000 0.714 297 K HN 0.089 nan 8.250 nan 0.000 0.440 298 L N 0.608 121.872 121.223 0.068 0.000 1.990 298 L HA -0.065 4.275 4.340 0.000 0.000 0.213 298 L C 2.804 179.746 176.870 0.120 0.000 1.072 298 L CA 2.553 57.441 54.840 0.080 0.000 0.755 298 L CB -1.041 41.068 42.059 0.082 0.000 0.889 298 L HN 0.483 nan 8.230 nan 0.000 0.432 299 A N -0.482 122.449 122.820 0.185 0.000 1.869 299 A HA -0.288 4.032 4.320 0.000 0.000 0.218 299 A C 2.231 179.967 177.584 0.253 0.000 1.203 299 A CA 2.354 54.593 52.037 0.335 0.000 0.638 299 A CB -0.712 18.503 19.000 0.359 0.000 0.831 299 A HN 0.488 nan 8.150 nan 0.000 0.450 300 K N -0.367 120.155 120.400 0.203 0.000 2.173 300 K HA -0.174 4.146 4.320 0.000 0.000 0.207 300 K C 1.680 178.378 176.600 0.164 0.000 1.046 300 K CA 1.458 57.863 56.287 0.196 0.000 0.929 300 K CB -0.322 32.250 32.500 0.120 0.000 0.720 300 K HN 0.571 nan 8.250 nan 0.000 0.453 301 E N 0.377 120.636 120.200 0.098 0.000 2.216 301 E HA -0.050 4.300 4.350 0.000 0.000 0.192 301 E C 2.208 178.846 176.600 0.064 0.000 0.988 301 E CA 0.446 56.895 56.400 0.082 0.000 0.834 301 E CB -0.065 29.662 29.700 0.045 0.000 0.772 301 E HN 0.043 nan 8.360 nan 0.000 0.479 302 V N 0.814 120.698 119.914 -0.051 0.000 2.407 302 V HA -0.214 3.906 4.120 0.000 0.000 0.245 302 V C 2.202 178.050 176.094 -0.410 0.000 1.041 302 V CA 1.363 63.513 62.300 -0.249 0.000 1.040 302 V CB -0.643 30.907 31.823 -0.456 0.000 0.671 302 V HN 0.184 nan 8.190 nan 0.000 0.455 303 Y N 0.639 120.625 120.300 -0.524 0.000 2.165 303 Y HA -0.300 4.250 4.550 0.000 0.000 0.286 303 Y C 2.249 178.119 175.900 -0.051 0.000 1.155 303 Y CA 1.623 59.543 58.100 -0.300 0.000 1.164 303 Y CB -0.663 37.820 38.460 0.038 0.000 0.978 303 Y HN 0.277 nan 8.280 nan 0.000 0.513 304 F N 0.122 119.893 119.950 -0.298 0.000 2.154 304 F HA -0.252 4.275 4.527 -0.000 0.000 0.301 304 F C 1.782 177.426 175.800 -0.260 0.000 1.087 304 F CA 1.819 59.645 58.000 -0.290 0.000 1.274 304 F CB -0.418 38.524 39.000 -0.097 0.000 1.009 304 F HN 0.097 nan 8.300 nan 0.000 0.485 305 L N -0.313 120.804 121.223 -0.177 0.000 2.162 305 L HA -0.120 4.220 4.340 0.000 0.000 0.205 305 L C 2.553 179.337 176.870 -0.144 0.000 1.086 305 L CA 1.192 55.937 54.840 -0.158 0.000 0.778 305 L CB -0.832 41.248 42.059 0.035 0.000 0.928 305 L HN 0.222 nan 8.230 nan 0.000 0.446 306 Q N 0.871 120.579 119.800 -0.154 0.000 2.170 306 Q HA -0.263 4.077 4.340 0.000 0.000 0.203 306 Q C 1.789 177.649 176.000 -0.233 0.000 0.976 306 Q CA 2.212 57.937 55.803 -0.130 0.000 0.858 306 Q CB -0.067 28.475 28.738 -0.327 0.000 0.907 306 Q HN 0.517 nan 8.270 nan 0.000 0.433 307 N N -0.564 117.872 118.700 -0.440 0.000 2.207 307 N HA -0.066 4.674 4.740 0.000 0.000 0.182 307 N C 1.495 176.827 175.510 -0.296 0.000 1.020 307 N CA 1.648 54.455 53.050 -0.404 0.000 0.858 307 N CB 0.012 38.067 38.487 -0.719 0.000 0.991 307 N HN 0.111 nan 8.380 nan 0.000 0.427 308 S N -0.332 115.120 115.700 -0.414 0.000 2.414 308 S HA -0.093 4.377 4.470 0.000 0.000 0.227 308 S C 1.381 175.871 174.600 -0.183 0.000 1.022 308 S CA 0.732 58.721 58.200 -0.353 0.000 0.958 308 S CB -0.250 62.578 63.200 -0.621 0.000 0.797 308 S HN 0.563 nan 8.310 nan 0.000 0.493 309 E N 1.595 121.718 120.200 -0.128 0.000 2.437 309 E HA 0.197 4.547 4.350 0.000 0.000 0.189 309 E C 0.601 177.202 176.600 0.003 0.000 1.054 309 E CA 0.000 56.385 56.400 -0.025 0.000 0.874 309 E CB -0.492 29.240 29.700 0.053 0.000 1.011 309 E HN 0.355 nan 8.360 nan 0.000 0.474 310 G N 1.260 110.043 108.800 -0.029 0.000 2.247 310 G HA2 -0.267 3.693 3.960 0.000 0.000 0.265 310 G HA3 -0.267 3.693 3.960 0.000 0.000 0.265 310 G C 0.257 175.168 174.900 0.018 0.000 0.861 310 G CA 0.814 45.909 45.100 -0.008 0.000 1.289 310 G HN 0.280 nan 8.290 nan 0.000 0.403 311 S N -0.282 115.429 115.700 0.019 0.000 2.900 311 S HA 0.437 4.907 4.470 0.000 0.000 0.253 311 S C 1.411 176.009 174.600 -0.003 0.000 1.029 311 S CA 0.266 58.511 58.200 0.075 0.000 1.096 311 S CB 0.280 63.610 63.200 0.215 0.000 1.067 311 S HN 1.249 nan 8.310 nan 0.000 0.610 312 G N 1.608 110.342 108.800 -0.109 0.000 2.441 312 G HA2 0.384 4.344 3.960 0.000 0.000 0.243 312 G HA3 0.384 4.344 3.960 0.000 0.000 0.243 312 G C -0.115 174.750 174.900 -0.058 0.000 1.281 312 G CA -0.312 44.679 45.100 -0.182 0.000 0.854 312 G HN 0.392 nan 8.290 nan 0.000 0.560 313 L N 2.078 123.277 121.223 -0.040 0.000 2.543 313 L HA 0.418 4.758 4.340 0.000 0.000 0.285 313 L C 1.057 177.946 176.870 0.031 0.000 1.236 313 L CA 0.139 54.994 54.840 0.025 0.000 0.871 313 L CB 0.139 42.220 42.059 0.036 0.000 1.121 313 L HN 0.751 nan 8.230 nan 0.000 0.501 314 A N 6.053 128.904 122.820 0.051 0.000 2.366 314 A HA 0.428 4.748 4.320 0.000 0.000 0.249 314 A C -1.592 176.049 177.584 0.095 0.000 1.084 314 A CA -0.729 51.347 52.037 0.064 0.000 0.794 314 A CB -0.437 18.609 19.000 0.077 0.000 1.034 314 A HN 0.809 nan 8.150 nan 0.000 0.491 315 P HA -0.185 nan 4.420 nan 0.000 0.216 315 P C 1.285 178.724 177.300 0.231 0.000 1.153 315 P CA 1.197 64.385 63.100 0.147 0.000 0.858 315 P CB -0.051 31.724 31.700 0.125 0.000 0.789 316 F N 1.109 121.107 119.950 0.080 0.000 2.102 316 F HA -0.166 4.361 4.527 -0.000 0.000 0.298 316 F C 1.688 177.602 175.800 0.190 0.000 1.105 316 F CA 1.608 59.678 58.000 0.116 0.000 1.239 316 F CB -0.952 38.075 39.000 0.046 0.000 0.991 316 F HN -0.174 nan 8.300 nan 0.000 0.474 317 D N -0.299 120.134 120.400 0.054 0.000 2.123 317 D HA -0.197 4.443 4.640 0.000 0.000 0.196 317 D C 2.549 178.829 176.300 -0.033 0.000 0.992 317 D CA 1.653 55.627 54.000 -0.045 0.000 0.833 317 D CB -0.842 39.979 40.800 0.035 0.000 0.954 317 D HN 0.333 nan 8.370 nan 0.000 0.455 318 C N -0.171 119.154 119.300 0.043 0.000 2.429 318 C HA -0.129 4.331 4.460 0.000 0.000 0.277 318 C C 2.488 177.503 174.990 0.041 0.000 1.262 318 C CA -0.131 58.913 59.018 0.043 0.000 1.733 318 C CB -1.275 26.512 27.740 0.078 0.000 2.010 318 C HN 0.517 nan 8.230 nan 0.000 0.483 319 W N 1.193 122.440 121.300 -0.087 0.000 2.358 319 W HA -0.063 4.597 4.660 -0.000 0.000 0.303 319 W C 2.119 178.534 176.519 -0.173 0.000 1.208 319 W CA 1.198 58.488 57.345 -0.091 0.000 1.274 319 W CB -0.368 29.062 29.460 -0.050 0.000 1.138 319 W HN 0.205 nan 8.180 nan 0.000 0.515 320 L N -0.612 120.482 121.223 -0.215 0.000 2.141 320 L HA -0.246 4.094 4.340 0.000 0.000 0.209 320 L C 2.431 179.117 176.870 -0.306 0.000 1.094 320 L CA 1.138 55.758 54.840 -0.367 0.000 0.763 320 L CB -0.924 40.930 42.059 -0.343 0.000 0.908 320 L HN 0.037 nan 8.230 nan 0.000 0.437 321 C N -0.398 118.781 119.300 -0.201 0.000 2.466 321 C HA -0.108 4.352 4.460 0.000 0.000 0.278 321 C C 2.711 177.594 174.990 -0.179 0.000 1.288 321 C CA 0.281 59.213 59.018 -0.142 0.000 1.722 321 C CB -0.634 27.058 27.740 -0.079 0.000 2.017 321 C HN 0.426 nan 8.230 nan 0.000 0.488 322 L N 0.575 121.662 121.223 -0.226 0.000 2.079 322 L HA -0.187 4.153 4.340 0.000 0.000 0.210 322 L C 2.832 179.509 176.870 -0.321 0.000 1.081 322 L CA 1.660 56.358 54.840 -0.238 0.000 0.752 322 L CB -0.546 41.368 42.059 -0.241 0.000 0.896 322 L HN 0.382 nan 8.230 nan 0.000 0.433 323 R N -0.167 120.028 120.500 -0.508 0.000 2.073 323 R HA -0.096 4.244 4.340 0.000 0.000 0.229 323 R C 2.170 178.295 176.300 -0.291 0.000 1.120 323 R CA 1.419 57.210 56.100 -0.515 0.000 0.967 323 R CB -0.451 29.346 30.300 -0.839 0.000 0.862 323 R HN 0.306 nan 8.270 nan 0.000 0.436 324 G N 0.667 109.330 108.800 -0.228 0.000 2.464 324 G HA2 -0.166 3.794 3.960 0.000 0.000 0.217 324 G HA3 -0.166 3.794 3.960 0.000 0.000 0.217 324 G C 1.407 176.308 174.900 0.001 0.000 1.138 324 G CA 0.329 45.403 45.100 -0.043 0.000 0.793 324 G HN 0.384 nan 8.290 nan 0.000 0.539 325 I N 0.083 120.616 120.570 -0.061 0.000 2.614 325 I HA -0.069 4.101 4.170 0.000 0.000 0.258 325 I C 2.438 178.530 176.117 -0.042 0.000 1.189 325 I CA 0.910 62.183 61.300 -0.045 0.000 1.462 325 I CB 0.023 37.983 38.000 -0.068 0.000 1.092 325 I HN 0.089 nan 8.210 nan 0.000 0.442 326 K N -0.021 120.344 120.400 -0.057 0.000 2.147 326 K HA -0.136 4.184 4.320 0.000 0.000 0.205 326 K C 1.598 178.186 176.600 -0.021 0.000 1.049 326 K CA 1.882 58.140 56.287 -0.047 0.000 0.936 326 K CB -0.301 32.160 32.500 -0.065 0.000 0.722 326 K HN 0.482 nan 8.250 nan 0.000 0.446 327 T N -1.364 113.191 114.554 0.002 0.000 3.144 327 T HA 0.113 4.463 4.350 0.000 0.000 0.249 327 T C 1.493 176.200 174.700 0.012 0.000 1.089 327 T CA -0.154 61.955 62.100 0.015 0.000 0.989 327 T CB 0.028 68.923 68.868 0.044 0.000 0.992 327 T HN 0.096 nan 8.240 nan 0.000 0.540 328 M N 1.892 121.496 119.600 0.006 0.000 2.073 328 M HA -0.097 4.383 4.480 0.000 0.000 0.258 328 M C 2.482 178.778 176.300 -0.007 0.000 1.070 328 M CA 2.337 57.642 55.300 0.007 0.000 1.103 328 M CB -0.537 32.058 32.600 -0.008 0.000 1.321 328 M HN 0.393 nan 8.290 nan 0.000 0.405 329 A N 0.125 122.934 122.820 -0.018 0.000 1.877 329 A HA -0.161 4.159 4.320 0.000 0.000 0.216 329 A C 2.042 179.620 177.584 -0.011 0.000 1.186 329 A CA 1.773 53.796 52.037 -0.023 0.000 0.620 329 A CB -1.128 17.859 19.000 -0.022 0.000 0.822 329 A HN 0.611 nan 8.150 nan 0.000 0.443 330 L N -0.143 121.078 121.223 -0.004 0.000 2.012 330 L HA -0.181 4.159 4.340 0.000 0.000 0.210 330 L C 2.550 179.425 176.870 0.008 0.000 1.073 330 L CA 2.099 56.940 54.840 0.002 0.000 0.748 330 L CB -0.537 41.523 42.059 0.003 0.000 0.891 330 L HN 0.355 nan 8.230 nan 0.000 0.431 331 R N -0.653 119.854 120.500 0.012 0.000 2.083 331 R HA -0.146 4.194 4.340 0.000 0.000 0.237 331 R C 2.323 178.653 176.300 0.050 0.000 1.137 331 R CA 1.996 58.110 56.100 0.024 0.000 0.951 331 R CB -0.524 29.788 30.300 0.020 0.000 0.851 331 R HN 0.411 nan 8.270 nan 0.000 0.434 332 I N 0.533 121.124 120.570 0.035 0.000 2.226 332 I HA -0.281 3.889 4.170 0.000 0.000 0.245 332 I C 2.583 178.713 176.117 0.021 0.000 1.100 332 I CA 1.307 62.612 61.300 0.009 0.000 1.374 332 I CB -0.378 37.561 38.000 -0.102 0.000 1.057 332 I HN 0.327 nan 8.210 nan 0.000 0.413 333 E N 1.453 121.659 120.200 0.012 0.000 2.033 333 E HA -0.346 4.004 4.350 0.000 0.000 0.199 333 E C 2.143 178.762 176.600 0.033 0.000 1.011 333 E CA 2.053 58.465 56.400 0.020 0.000 0.815 333 E CB -0.008 29.699 29.700 0.012 0.000 0.755 333 E HN 0.183 nan 8.360 nan 0.000 0.451 334 K N 0.376 120.793 120.400 0.028 0.000 2.148 334 K HA -0.166 4.154 4.320 0.000 0.000 0.204 334 K C 2.142 178.770 176.600 0.046 0.000 1.050 334 K CA 1.571 57.874 56.287 0.028 0.000 0.942 334 K CB 0.012 32.519 32.500 0.012 0.000 0.724 334 K HN 0.188 nan 8.250 nan 0.000 0.446 335 Q N -0.015 119.826 119.800 0.067 0.000 2.016 335 Q HA -0.220 4.120 4.340 0.000 0.000 0.200 335 Q C 2.242 178.319 176.000 0.127 0.000 0.978 335 Q CA 1.873 57.740 55.803 0.106 0.000 0.833 335 Q CB -0.140 28.699 28.738 0.169 0.000 0.895 335 Q HN 0.477 nan 8.270 nan 0.000 0.427 336 Q N 0.831 120.706 119.800 0.124 0.000 2.045 336 Q HA -0.294 4.046 4.340 0.000 0.000 0.206 336 Q C 1.923 178.002 176.000 0.131 0.000 0.991 336 Q CA 1.946 57.837 55.803 0.147 0.000 0.851 336 Q CB -0.058 28.752 28.738 0.119 0.000 0.911 336 Q HN 0.184 nan 8.270 nan 0.000 0.418 337 E N 0.263 120.520 120.200 0.095 0.000 2.160 337 E HA -0.209 4.141 4.350 0.000 0.000 0.195 337 E C 1.508 178.141 176.600 0.056 0.000 0.991 337 E CA 1.690 58.135 56.400 0.075 0.000 0.810 337 E CB -0.209 29.522 29.700 0.052 0.000 0.742 337 E HN 0.388 nan 8.360 nan 0.000 0.466 338 N N -0.117 118.618 118.700 0.059 0.000 2.106 338 N HA -0.058 4.682 4.740 0.000 0.000 0.188 338 N C 1.530 177.070 175.510 0.050 0.000 1.029 338 N CA 1.629 54.711 53.050 0.053 0.000 0.848 338 N CB -0.674 37.850 38.487 0.062 0.000 1.007 338 N HN 0.299 nan 8.380 nan 0.000 0.423 339 A N 1.368 124.228 122.820 0.068 0.000 1.877 339 A HA -0.178 4.142 4.320 0.000 0.000 0.216 339 A C 2.219 179.553 177.584 -0.416 0.000 1.186 339 A CA 1.511 53.509 52.037 -0.064 0.000 0.620 339 A CB -0.617 18.402 19.000 0.031 0.000 0.822 339 A HN 0.288 nan 8.150 nan 0.000 0.443 340 R N 0.053 120.470 120.500 -0.137 0.000 2.122 340 R HA -0.239 4.101 4.340 0.000 0.000 0.236 340 R C 2.152 178.405 176.300 -0.079 0.000 1.129 340 R CA 2.321 58.423 56.100 0.004 0.000 0.925 340 R CB -0.394 29.985 30.300 0.131 0.000 0.850 340 R HN 0.541 nan 8.270 nan 0.000 0.431 341 K N 0.021 120.401 120.400 -0.033 0.000 2.063 341 K HA -0.136 4.184 4.320 0.000 0.000 0.208 341 K C 2.128 178.717 176.600 -0.019 0.000 1.048 341 K CA 1.852 58.132 56.287 -0.010 0.000 0.928 341 K CB -0.197 32.310 32.500 0.011 0.000 0.713 341 K HN 0.344 nan 8.250 nan 0.000 0.442 342 I N 0.588 121.122 120.570 -0.059 0.000 2.546 342 I HA -0.196 3.974 4.170 0.000 0.000 0.255 342 I C 2.343 178.373 176.117 -0.145 0.000 1.163 342 I CA 0.641 61.941 61.300 0.001 0.000 1.457 342 I CB -0.252 37.844 38.000 0.161 0.000 1.092 342 I HN 0.138 nan 8.210 nan 0.000 0.434 343 A N 0.265 122.818 122.820 -0.445 0.000 1.930 343 A HA -0.136 4.184 4.320 0.000 0.000 0.215 343 A C 2.218 179.711 177.584 -0.153 0.000 1.176 343 A CA 0.923 52.686 52.037 -0.457 0.000 0.632 343 A CB -0.361 18.284 19.000 -0.592 0.000 0.819 343 A HN 0.241 nan 8.150 nan 0.000 0.445 344 M N -1.387 118.168 119.600 -0.075 0.000 2.082 344 M HA -0.183 4.297 4.480 0.000 0.000 0.258 344 M C 2.045 178.355 176.300 0.017 0.000 1.071 344 M CA 2.226 57.523 55.300 -0.005 0.000 1.103 344 M CB -0.806 31.811 32.600 0.027 0.000 1.307 344 M HN 0.581 nan 8.290 nan 0.000 0.409 345 Y N 0.065 120.330 120.300 -0.060 0.000 2.128 345 Y HA -0.248 4.302 4.550 -0.000 0.000 0.284 345 Y C 1.741 177.617 175.900 -0.040 0.000 1.154 345 Y CA 2.092 60.175 58.100 -0.029 0.000 1.149 345 Y CB -0.500 37.961 38.460 0.001 0.000 0.976 345 Y HN 0.253 nan 8.280 nan 0.000 0.505 346 L N -1.091 120.005 121.223 -0.211 0.000 2.109 346 L HA -0.174 4.166 4.340 0.000 0.000 0.207 346 L C 2.791 179.510 176.870 -0.252 0.000 1.086 346 L CA 1.326 55.946 54.840 -0.367 0.000 0.760 346 L CB -0.823 41.019 42.059 -0.362 0.000 0.910 346 L HN 0.178 nan 8.230 nan 0.000 0.437 347 S N -0.102 115.503 115.700 -0.159 0.000 2.370 347 S HA -0.167 4.303 4.470 0.000 0.000 0.226 347 S C 1.807 176.340 174.600 -0.111 0.000 1.033 347 S CA 1.717 59.855 58.200 -0.104 0.000 1.011 347 S CB -0.149 63.014 63.200 -0.061 0.000 0.852 347 S HN 0.575 nan 8.310 nan 0.000 0.457 348 S N 0.383 116.001 115.700 -0.137 0.000 2.618 348 S HA 0.208 4.678 4.470 0.000 0.000 0.242 348 S C 0.005 174.478 174.600 -0.211 0.000 0.972 348 S CA -0.650 57.465 58.200 -0.141 0.000 1.004 348 S CB -0.209 62.924 63.200 -0.112 0.000 0.778 348 S HN 0.553 nan 8.310 nan 0.000 0.459 349 H N 1.951 120.800 119.070 -0.368 0.000 2.467 349 H HA 0.367 4.923 4.556 0.000 0.000 0.326 349 H C -2.295 172.824 175.328 -0.349 0.000 1.094 349 H CA -1.761 53.998 56.048 -0.482 0.000 1.253 349 H CB 2.064 31.347 29.762 -0.797 0.000 1.439 349 H HN 0.003 nan 8.280 nan 0.000 0.479 350 P HA -0.103 nan 4.420 nan 0.000 0.218 350 P C 0.738 178.022 177.300 -0.027 0.000 1.146 350 P CA 1.355 64.347 63.100 -0.179 0.000 0.813 350 P CB 0.278 31.819 31.700 -0.266 0.000 0.778 351 R N -1.366 119.190 120.500 0.094 0.000 2.393 351 R HA 0.209 4.549 4.340 0.000 0.000 0.244 351 R C -0.300 176.054 176.300 0.090 0.000 0.920 351 R CA -0.028 56.126 56.100 0.090 0.000 1.076 351 R CB 0.518 30.903 30.300 0.143 0.000 1.119 351 R HN 0.064 nan 8.270 nan 0.000 0.524 352 V N 1.976 121.909 119.914 0.032 0.000 2.328 352 V HA 0.133 4.253 4.120 0.000 0.000 0.278 352 V C 0.891 177.019 176.094 0.058 0.000 1.021 352 V CA -0.404 61.940 62.300 0.072 0.000 0.838 352 V CB 1.622 33.420 31.823 -0.042 0.000 0.999 352 V HN 0.129 nan 8.190 nan 0.000 0.447 353 K N 2.992 123.446 120.400 0.091 0.000 2.031 353 K HA 0.046 4.366 4.320 0.000 0.000 0.205 353 K C 0.700 177.310 176.600 0.015 0.000 1.049 353 K CA 1.037 57.355 56.287 0.053 0.000 0.939 353 K CB 0.323 32.863 32.500 0.068 0.000 0.717 353 K HN 0.423 nan 8.250 nan 0.000 0.438 354 K N 0.493 120.898 120.400 0.008 0.000 2.502 354 K HA 0.308 4.628 4.320 0.000 0.000 0.257 354 K C -1.776 174.716 176.600 -0.180 0.000 0.938 354 K CA -0.433 55.772 56.287 -0.137 0.000 0.819 354 K CB 2.554 34.917 32.500 -0.227 0.000 1.333 354 K HN -0.250 nan 8.250 nan 0.000 0.434 355 V N 4.105 123.881 119.914 -0.231 0.000 2.444 355 V HA 0.379 4.499 4.120 0.000 0.000 0.294 355 V C -1.446 174.572 176.094 -0.127 0.000 1.022 355 V CA -0.758 61.501 62.300 -0.068 0.000 0.850 355 V CB 1.221 33.058 31.823 0.024 0.000 0.992 355 V HN 0.618 nan 8.190 nan 0.000 0.426 356 Y N 5.390 125.878 120.300 0.313 0.000 2.385 356 Y HA 0.667 5.217 4.550 0.000 0.000 0.341 356 Y C -0.504 175.576 175.900 0.301 0.000 0.965 356 Y CA -0.601 57.677 58.100 0.297 0.000 1.180 356 Y CB 0.907 39.521 38.460 0.257 0.000 1.139 356 Y HN 0.624 nan 8.280 nan 0.000 0.502 357 Y N 1.276 121.575 120.300 -0.001 0.000 2.376 357 Y HA 0.518 5.068 4.550 -0.000 0.000 0.321 357 Y C -0.000 175.612 175.900 -0.479 0.000 1.189 357 Y CA -1.753 56.264 58.100 -0.139 0.000 1.069 357 Y CB 1.359 39.779 38.460 -0.067 0.000 1.292 357 Y HN 0.567 nan 8.280 nan 0.000 0.430 358 A N 3.136 125.385 122.820 -0.952 0.000 2.209 358 A HA 0.133 4.453 4.320 0.000 0.000 0.212 358 A C 1.800 179.063 177.584 -0.535 0.000 1.158 358 A CA 1.445 52.982 52.037 -0.834 0.000 0.742 358 A CB -0.740 17.815 19.000 -0.741 0.000 0.790 358 A HN 1.135 nan 8.150 nan 0.000 0.472 359 G N -0.857 107.286 108.800 -1.095 0.000 2.683 359 G HA2 0.267 4.227 3.960 0.000 0.000 0.213 359 G HA3 0.267 4.227 3.960 0.000 0.000 0.213 359 G C 0.538 175.438 174.900 -0.000 0.000 1.142 359 G CA -0.244 44.578 45.100 -0.462 0.000 0.793 359 G HN 0.398 nan 8.290 nan 0.000 0.534 360 L N 2.263 123.491 121.223 0.008 0.000 2.418 360 L HA 0.164 4.504 4.340 0.000 0.000 0.274 360 L C -0.601 176.365 176.870 0.160 0.000 1.135 360 L CA -1.514 53.404 54.840 0.131 0.000 0.870 360 L CB 1.540 43.681 42.059 0.136 0.000 1.154 360 L HN 0.017 nan 8.230 nan 0.000 0.462 361 P HA -0.258 nan 4.420 nan 0.000 0.218 361 P C 0.719 177.908 177.300 -0.184 0.000 1.154 361 P CA 1.356 64.220 63.100 -0.393 0.000 0.872 361 P CB 0.297 31.844 31.700 -0.254 0.000 0.790 362 D N -1.723 118.657 120.400 -0.034 0.000 2.378 362 D HA -0.087 4.553 4.640 0.000 0.000 0.227 362 D C 0.679 177.024 176.300 0.075 0.000 1.012 362 D CA 0.343 54.348 54.000 0.007 0.000 0.905 362 D CB -0.701 40.102 40.800 0.006 0.000 0.895 362 D HN 0.297 nan 8.370 nan 0.000 0.532 363 H N 1.170 120.274 119.070 0.056 0.000 2.742 363 H HA 0.170 4.726 4.556 -0.000 0.000 0.302 363 H C -2.342 173.061 175.328 0.125 0.000 1.069 363 H CA -1.660 54.449 56.048 0.101 0.000 1.446 363 H CB 0.960 30.796 29.762 0.124 0.000 1.462 363 H HN -0.166 nan 8.280 nan 0.000 0.499 364 P HA 0.078 nan 4.420 nan 0.000 0.261 364 P C 0.663 177.856 177.300 -0.179 0.000 1.203 364 P CA 1.057 64.031 63.100 -0.211 0.000 0.767 364 P CB 0.493 32.077 31.700 -0.194 0.000 0.785 365 G N 2.329 111.175 108.800 0.076 0.000 2.284 365 G HA2 -0.272 3.688 3.960 0.000 0.000 0.201 365 G HA3 -0.272 3.688 3.960 0.000 0.000 0.201 365 G C 1.050 176.143 174.900 0.322 0.000 0.998 365 G CA 0.372 45.581 45.100 0.181 0.000 0.651 365 G HN 0.601 nan 8.290 nan 0.000 0.489 366 H N 0.205 119.452 119.070 0.296 0.000 2.266 366 H HA -0.276 4.280 4.556 0.000 0.000 0.286 366 H C 2.163 177.744 175.328 0.421 0.000 1.102 366 H CA 2.874 59.144 56.048 0.371 0.000 1.182 366 H CB -0.179 29.729 29.762 0.244 0.000 1.345 366 H HN 0.520 nan 8.280 nan 0.000 0.485 367 H N -0.303 119.029 119.070 0.437 0.000 2.423 367 H HA -0.110 4.446 4.556 -0.000 0.000 0.297 367 H C 2.280 177.742 175.328 0.223 0.000 1.075 367 H CA 1.397 57.631 56.048 0.310 0.000 1.342 367 H CB -0.193 29.686 29.762 0.195 0.000 1.395 367 H HN 0.432 nan 8.280 nan 0.000 0.530 368 L N 0.703 122.093 121.223 0.279 0.000 1.988 368 L HA -0.131 4.209 4.340 0.000 0.000 0.207 368 L C 2.664 179.577 176.870 0.072 0.000 1.071 368 L CA 2.450 57.392 54.840 0.170 0.000 0.744 368 L CB -1.355 40.805 42.059 0.168 0.000 0.893 368 L HN 0.300 nan 8.230 nan 0.000 0.433 369 H N -0.955 118.114 119.070 -0.001 0.000 2.265 369 H HA -0.264 4.292 4.556 -0.000 0.000 0.293 369 H C 1.809 176.984 175.328 -0.255 0.000 1.089 369 H CA 2.565 58.526 56.048 -0.145 0.000 1.244 369 H CB -0.582 29.042 29.762 -0.230 0.000 1.355 369 H HN 0.373 nan 8.280 nan 0.000 0.485 370 F N 0.287 120.162 119.950 -0.126 0.000 2.722 370 F HA -0.073 4.454 4.527 0.000 0.000 0.298 370 F C 2.440 178.093 175.800 -0.245 0.000 1.175 370 F CA 0.951 58.821 58.000 -0.217 0.000 1.462 370 F CB -0.150 38.743 39.000 -0.178 0.000 1.111 370 F HN 0.322 nan 8.300 nan 0.000 0.592 371 S N -0.407 115.205 115.700 -0.147 0.000 2.548 371 S HA -0.051 4.419 4.470 0.000 0.000 0.215 371 S C 1.201 175.722 174.600 -0.132 0.000 0.976 371 S CA 0.280 58.390 58.200 -0.150 0.000 0.908 371 S CB -0.247 62.861 63.200 -0.152 0.000 0.781 371 S HN 0.652 nan 8.310 nan 0.000 0.519 372 Q N -0.195 119.478 119.800 -0.212 0.000 2.064 372 Q HA 0.688 5.028 4.340 0.000 0.000 0.213 372 Q C -0.110 175.694 176.000 -0.327 0.000 0.779 372 Q CA -0.229 55.447 55.803 -0.211 0.000 1.032 372 Q CB 0.873 29.520 28.738 -0.151 0.000 1.203 372 Q HN 0.423 nan 8.270 nan 0.000 0.457 373 A N 0.826 123.356 122.820 -0.483 0.000 2.547 373 A HA 0.483 4.803 4.320 0.000 0.000 0.297 373 A C -0.617 176.716 177.584 -0.419 0.000 1.056 373 A CA -0.775 50.935 52.037 -0.545 0.000 0.688 373 A CB 1.558 19.946 19.000 -1.020 0.000 1.282 373 A HN 0.156 nan 8.150 nan 0.000 0.400 374 K N 0.640 120.904 120.400 -0.226 0.000 2.487 374 K HA 0.340 4.660 4.320 0.000 0.000 0.192 374 K C 0.718 177.301 176.600 -0.029 0.000 1.027 374 K CA 0.834 57.073 56.287 -0.079 0.000 1.054 374 K CB 0.372 32.849 32.500 -0.037 0.000 0.824 374 K HN 0.954 nan 8.250 nan 0.000 0.510 375 G N -0.744 107.929 108.800 -0.212 0.000 2.466 375 G HA2 0.398 4.358 3.960 0.000 0.000 0.291 375 G HA3 0.398 4.358 3.960 0.000 0.000 0.291 375 G C -1.014 173.784 174.900 -0.169 0.000 1.460 375 G CA -0.442 44.611 45.100 -0.077 0.000 0.791 375 G HN -0.058 nan 8.290 nan 0.000 0.505 376 A N -0.424 122.359 122.820 -0.062 0.000 2.337 376 A HA 0.632 4.952 4.320 0.000 0.000 0.227 376 A C 1.668 179.305 177.584 0.087 0.000 1.259 376 A CA 1.329 53.259 52.037 -0.179 0.000 0.870 376 A CB -0.968 17.780 19.000 -0.420 0.000 0.927 376 A HN 2.770 nan 8.150 nan 0.000 0.497 377 G N -0.173 108.690 108.800 0.105 0.000 2.692 377 G HA2 -0.188 3.772 3.960 0.000 0.000 0.248 377 G HA3 -0.188 3.772 3.960 0.000 0.000 0.248 377 G C 0.516 175.598 174.900 0.304 0.000 1.340 377 G CA 0.420 45.603 45.100 0.138 0.000 0.896 377 G HN 1.488 nan 8.290 nan 0.000 0.570 378 S N -1.874 114.026 115.700 0.333 0.000 2.846 378 S HA 0.561 5.031 4.470 0.000 0.000 0.249 378 S C 0.039 174.816 174.600 0.295 0.000 1.028 378 S CA 0.511 58.915 58.200 0.340 0.000 1.043 378 S CB 0.788 64.203 63.200 0.358 0.000 0.990 378 S HN 1.234 nan 8.310 nan 0.000 0.564 379 V N 3.044 123.101 119.914 0.238 0.000 2.628 379 V HA 0.866 4.986 4.120 0.000 0.000 0.306 379 V C -0.604 175.583 176.094 0.155 0.000 1.045 379 V CA -0.815 61.501 62.300 0.028 0.000 0.905 379 V CB 1.080 32.827 31.823 -0.128 0.000 0.997 379 V HN 0.578 nan 8.190 nan 0.000 0.436 380 F N 1.146 121.135 119.950 0.065 0.000 2.773 380 F HA 0.897 5.424 4.527 0.000 0.000 0.314 380 F C -0.493 175.420 175.800 0.189 0.000 1.160 380 F CA -0.818 57.259 58.000 0.129 0.000 0.920 380 F CB 1.365 40.374 39.000 0.016 0.000 1.323 380 F HN 0.481 nan 8.300 nan 0.000 0.457 381 S N 0.303 116.290 115.700 0.479 0.000 2.671 381 S HA 0.926 5.396 4.470 0.000 0.000 0.277 381 S C -1.379 173.638 174.600 0.695 0.000 1.165 381 S CA -0.813 57.630 58.200 0.404 0.000 0.822 381 S CB 2.382 65.683 63.200 0.167 0.000 1.150 381 S HN 1.402 nan 8.310 nan 0.000 0.479 382 F N -1.477 118.653 119.950 0.299 0.000 2.645 382 F HA 0.831 5.358 4.527 0.000 0.000 0.310 382 F C -1.458 174.467 175.800 0.209 0.000 1.102 382 F CA -1.379 56.767 58.000 0.244 0.000 0.952 382 F CB 0.893 39.997 39.000 0.173 0.000 1.326 382 F HN 0.563 nan 8.300 nan 0.000 0.456 383 I N 1.068 121.811 120.570 0.288 0.000 2.648 383 I HA 0.421 4.591 4.170 0.000 0.000 0.304 383 I C 0.363 176.596 176.117 0.195 0.000 1.009 383 I CA -0.613 60.779 61.300 0.155 0.000 1.114 383 I CB 2.658 40.775 38.000 0.196 0.000 1.293 383 I HN 0.973 nan 8.210 nan 0.000 0.449 384 T N -0.987 113.640 114.554 0.123 0.000 3.058 384 T HA 0.239 4.589 4.350 0.000 0.000 0.278 384 T C 1.185 175.940 174.700 0.091 0.000 0.974 384 T CA 0.344 62.533 62.100 0.148 0.000 0.893 384 T CB 0.671 69.638 68.868 0.166 0.000 1.138 384 T HN 0.994 nan 8.240 nan 0.000 0.529 385 G N 1.141 109.981 108.800 0.066 0.000 2.196 385 G HA2 -0.258 3.702 3.960 0.000 0.000 0.268 385 G HA3 -0.258 3.702 3.960 0.000 0.000 0.268 385 G C 0.209 175.137 174.900 0.047 0.000 0.975 385 G CA 0.423 45.556 45.100 0.055 0.000 0.648 385 G HN 1.186 nan 8.290 nan 0.000 0.538 386 S N -0.536 115.183 115.700 0.032 0.000 2.539 386 S HA 0.514 4.984 4.470 0.000 0.000 0.235 386 S C 1.465 176.053 174.600 -0.020 0.000 1.326 386 S CA 0.250 58.465 58.200 0.025 0.000 1.183 386 S CB 1.159 64.384 63.200 0.042 0.000 1.073 386 S HN 0.643 nan 8.310 nan 0.000 0.480 387 V N 4.465 124.376 119.914 -0.005 0.000 2.439 387 V HA -0.259 3.861 4.120 0.000 0.000 0.253 387 V C 2.738 178.820 176.094 -0.020 0.000 1.074 387 V CA 2.629 64.916 62.300 -0.021 0.000 1.076 387 V CB -1.039 30.783 31.823 -0.003 0.000 0.664 387 V HN 0.896 nan 8.190 nan 0.000 0.461 388 A N -0.565 122.272 122.820 0.030 0.000 1.929 388 A HA -0.131 4.189 4.320 0.000 0.000 0.216 388 A C 2.112 179.651 177.584 -0.075 0.000 1.176 388 A CA 1.856 53.949 52.037 0.094 0.000 0.628 388 A CB -0.409 18.743 19.000 0.253 0.000 0.816 388 A HN 0.500 nan 8.150 nan 0.000 0.444 389 L N -0.603 120.385 121.223 -0.392 0.000 2.179 389 L HA 0.012 4.352 4.340 0.000 0.000 0.208 389 L C 2.334 178.920 176.870 -0.473 0.000 1.096 389 L CA 2.197 56.415 54.840 -1.037 0.000 0.779 389 L CB -0.395 41.106 42.059 -0.930 0.000 0.922 389 L HN 0.228 nan 8.230 nan 0.000 0.443 390 S N -0.140 115.404 115.700 -0.260 0.000 2.355 390 S HA -0.160 4.310 4.470 0.000 0.000 0.222 390 S C 1.887 176.384 174.600 -0.173 0.000 1.031 390 S CA 1.451 59.525 58.200 -0.211 0.000 0.993 390 S CB -0.226 62.862 63.200 -0.187 0.000 0.859 390 S HN 0.443 nan 8.310 nan 0.000 0.453 391 K N 0.465 120.797 120.400 -0.114 0.000 2.063 391 K HA -0.185 4.135 4.320 0.000 0.000 0.208 391 K C 2.204 178.761 176.600 -0.072 0.000 1.048 391 K CA 1.445 57.688 56.287 -0.073 0.000 0.928 391 K CB -0.381 32.108 32.500 -0.017 0.000 0.713 391 K HN 0.432 nan 8.250 nan 0.000 0.442 392 H N 1.277 120.255 119.070 -0.153 0.000 2.353 392 H HA -0.081 4.475 4.556 -0.000 0.000 0.300 392 H C 1.997 177.219 175.328 -0.176 0.000 1.090 392 H CA 1.429 57.404 56.048 -0.121 0.000 1.327 392 H CB -0.040 29.659 29.762 -0.105 0.000 1.383 392 H HN 0.119 nan 8.280 nan 0.000 0.508 393 L N -0.061 121.072 121.223 -0.150 0.000 2.017 393 L HA -0.162 4.178 4.340 0.000 0.000 0.208 393 L C 2.969 179.697 176.870 -0.237 0.000 1.073 393 L CA 0.966 55.660 54.840 -0.244 0.000 0.745 393 L CB -0.410 41.453 42.059 -0.327 0.000 0.894 393 L HN 0.091 nan 8.230 nan 0.000 0.432 394 V N -0.014 119.780 119.914 -0.200 0.000 2.332 394 V HA -0.288 3.832 4.120 0.000 0.000 0.248 394 V C 2.206 178.222 176.094 -0.130 0.000 1.055 394 V CA 2.001 64.204 62.300 -0.161 0.000 1.038 394 V CB -0.501 31.242 31.823 -0.133 0.000 0.651 394 V HN 0.499 nan 8.190 nan 0.000 0.450 395 E N -0.671 119.437 120.200 -0.153 0.000 2.318 395 E HA -0.056 4.294 4.350 0.000 0.000 0.193 395 E C 2.104 178.605 176.600 -0.165 0.000 0.998 395 E CA 1.132 57.453 56.400 -0.133 0.000 0.859 395 E CB -0.015 29.615 29.700 -0.116 0.000 0.812 395 E HN 0.579 nan 8.360 nan 0.000 0.492 396 T N 0.680 115.076 114.554 -0.263 0.000 3.035 396 T HA -0.048 4.302 4.350 0.000 0.000 0.259 396 T C 1.062 175.678 174.700 -0.140 0.000 1.078 396 T CA 0.669 62.616 62.100 -0.254 0.000 1.132 396 T CB -0.128 68.467 68.868 -0.456 0.000 0.900 396 T HN 0.250 nan 8.240 nan 0.000 0.480 397 T N 1.452 115.940 114.554 -0.109 0.000 2.866 397 T HA 0.147 4.497 4.350 0.000 0.000 0.293 397 T C 0.837 175.547 174.700 0.016 0.000 1.005 397 T CA -0.061 62.036 62.100 -0.005 0.000 1.162 397 T CB 0.876 69.777 68.868 0.055 0.000 0.968 397 T HN 0.169 nan 8.240 nan 0.000 0.530 398 K N 1.754 122.104 120.400 -0.083 0.000 2.305 398 K HA 0.059 4.379 4.320 0.000 0.000 0.199 398 K C 0.919 177.449 176.600 -0.117 0.000 1.047 398 K CA 0.803 56.978 56.287 -0.187 0.000 0.976 398 K CB 0.081 32.335 32.500 -0.409 0.000 0.765 398 K HN 0.785 nan 8.250 nan 0.000 0.474 399 Y N -0.982 119.387 120.300 0.115 0.000 2.458 399 Y HA 0.158 4.708 4.550 -0.000 0.000 0.256 399 Y C 0.001 175.802 175.900 -0.164 0.000 1.159 399 Y CA -0.824 57.250 58.100 -0.043 0.000 1.261 399 Y CB 0.540 38.902 38.460 -0.163 0.000 1.119 399 Y HN -0.168 nan 8.280 nan 0.000 0.524 400 F N -0.250 119.771 119.950 0.119 0.000 2.469 400 F HA 0.429 4.956 4.527 -0.000 0.000 0.332 400 F C 0.302 176.118 175.800 0.027 0.000 1.103 400 F CA -1.165 56.873 58.000 0.063 0.000 0.979 400 F CB 1.446 40.471 39.000 0.043 0.000 1.137 400 F HN -0.359 nan 8.300 nan 0.000 0.463 401 S N 2.962 118.771 115.700 0.181 0.000 2.578 401 S HA 0.550 5.020 4.470 0.000 0.000 0.283 401 S C -0.144 174.508 174.600 0.086 0.000 1.195 401 S CA -0.680 57.580 58.200 0.099 0.000 1.050 401 S CB 0.931 64.163 63.200 0.054 0.000 1.012 401 S HN 0.382 nan 8.310 nan 0.000 0.511 402 I N 2.877 123.475 120.570 0.047 0.000 2.347 402 I HA 0.475 4.645 4.170 0.000 0.000 0.294 402 I C 0.362 176.489 176.117 0.017 0.000 1.090 402 I CA 0.037 61.350 61.300 0.022 0.000 1.314 402 I CB -0.236 37.765 38.000 0.001 0.000 1.423 402 I HN 0.659 nan 8.210 nan 0.000 0.503 403 A N 5.497 128.328 122.820 0.018 0.000 2.610 403 A HA 0.715 5.035 4.320 0.000 0.000 0.291 403 A C -0.589 177.002 177.584 0.013 0.000 1.086 403 A CA -0.680 51.364 52.037 0.011 0.000 0.677 403 A CB 1.300 20.305 19.000 0.008 0.000 1.278 403 A HN 0.400 nan 8.150 nan 0.000 0.414 404 V N 0.035 119.955 119.914 0.010 0.000 3.083 404 V HA 0.767 4.887 4.120 0.000 0.000 0.306 404 V C 0.616 176.710 176.094 0.000 0.000 1.077 404 V CA 0.324 62.638 62.300 0.023 0.000 1.073 404 V CB 0.284 32.127 31.823 0.033 0.000 1.081 404 V HN 2.999 nan 8.190 nan 0.000 0.474 405 S N 1.395 117.111 115.700 0.028 0.000 3.697 405 S HA -0.062 4.408 4.470 0.000 0.000 0.638 405 S C -0.697 173.888 174.600 -0.024 0.000 2.176 405 S CA 0.746 58.900 58.200 -0.077 0.000 2.349 405 S CB -1.792 61.221 63.200 -0.312 0.000 0.329 405 S HN 2.621 nan 8.310 nan 0.000 1.794 406 F N -3.287 116.560 119.950 -0.172 0.000 2.985 406 F HA 0.793 5.320 4.527 -0.000 0.000 0.322 406 F C 1.305 176.816 175.800 -0.482 0.000 1.187 406 F CA -0.306 57.540 58.000 -0.256 0.000 0.910 406 F CB 0.601 39.470 39.000 -0.219 0.000 1.411 406 F HN 2.221 nan 8.300 nan 0.000 0.492 407 G N 0.484 109.003 108.800 -0.468 0.000 2.162 407 G HA2 -0.066 3.894 3.960 0.000 0.000 0.260 407 G HA3 -0.066 3.894 3.960 0.000 0.000 0.260 407 G C -0.023 174.611 174.900 -0.442 0.000 0.976 407 G CA 0.313 44.765 45.100 -1.080 0.000 0.655 407 G HN 1.524 nan 8.290 nan 0.000 0.533 408 S N -1.022 114.516 115.700 -0.269 0.000 2.687 408 S HA 0.641 5.111 4.470 0.000 0.000 0.283 408 S C 1.763 176.280 174.600 -0.138 0.000 1.170 408 S CA 0.309 58.391 58.200 -0.197 0.000 1.008 408 S CB 2.003 65.106 63.200 -0.162 0.000 1.026 408 S HN 1.545 nan 8.310 nan 0.000 0.541 409 V N -1.745 118.060 119.914 -0.182 0.000 2.867 409 V HA 0.112 4.232 4.120 0.000 0.000 0.260 409 V C 0.755 176.792 176.094 -0.095 0.000 1.099 409 V CA 1.419 63.637 62.300 -0.137 0.000 1.122 409 V CB -1.478 30.239 31.823 -0.177 0.000 0.708 409 V HN 0.806 nan 8.190 nan 0.000 0.490 410 K N 1.297 121.645 120.400 -0.088 0.000 2.130 410 K HA 0.447 4.767 4.320 0.000 0.000 0.268 410 K C -0.113 176.442 176.600 -0.074 0.000 0.983 410 K CA -0.112 56.129 56.287 -0.077 0.000 0.893 410 K CB 1.464 33.934 32.500 -0.050 0.000 1.066 410 K HN 0.302 nan 8.250 nan 0.000 0.450 411 S N 3.786 119.411 115.700 -0.126 0.000 2.528 411 S HA 0.395 4.865 4.470 0.000 0.000 0.277 411 S C -0.397 174.219 174.600 0.027 0.000 1.297 411 S CA -0.611 57.517 58.200 -0.121 0.000 1.052 411 S CB 0.003 62.916 63.200 -0.478 0.000 0.917 411 S HN 0.443 nan 8.310 nan 0.000 0.492 412 L N 3.451 124.764 121.223 0.150 0.000 2.319 412 L HA 0.758 5.098 4.340 0.000 0.000 0.267 412 L C -0.445 176.574 176.870 0.248 0.000 1.011 412 L CA -0.868 54.077 54.840 0.175 0.000 0.818 412 L CB 1.498 43.602 42.059 0.075 0.000 1.316 412 L HN 0.542 nan 8.230 nan 0.000 0.432 413 I N 0.850 121.508 120.570 0.146 0.000 2.827 413 I HA 0.678 4.848 4.170 0.000 0.000 0.298 413 I C -0.846 175.255 176.117 -0.026 0.000 1.235 413 I CA 0.242 61.550 61.300 0.014 0.000 1.021 413 I CB 2.177 40.114 38.000 -0.106 0.000 1.259 413 I HN 0.908 nan 8.210 nan 0.000 0.427 414 S N 5.732 121.387 115.700 -0.075 0.000 2.655 414 S HA 0.610 5.080 4.470 0.000 0.000 0.266 414 S C -1.324 173.209 174.600 -0.112 0.000 1.149 414 S CA -1.033 57.124 58.200 -0.071 0.000 0.818 414 S CB 1.507 64.687 63.200 -0.034 0.000 1.130 414 S HN 0.580 nan 8.310 nan 0.000 0.476 415 M N 1.366 120.910 119.600 -0.093 0.000 2.022 415 M HA 0.369 4.849 4.480 0.000 0.000 0.298 415 M C -2.414 173.842 176.300 -0.074 0.000 0.909 415 M CA -1.909 53.327 55.300 -0.107 0.000 0.914 415 M CB 1.947 34.483 32.600 -0.106 0.000 1.486 415 M HN 0.432 nan 8.290 nan 0.000 0.415 416 P HA -0.154 nan 4.420 nan 0.000 0.216 416 P C 1.349 178.620 177.300 -0.050 0.000 1.150 416 P CA 1.524 64.595 63.100 -0.048 0.000 0.843 416 P CB 0.050 31.720 31.700 -0.050 0.000 0.787 417 C N -1.187 118.078 119.300 -0.059 0.000 2.675 417 C HA 0.137 4.597 4.460 0.000 0.000 0.285 417 C C 2.697 177.661 174.990 -0.044 0.000 1.282 417 C CA 1.552 60.540 59.018 -0.051 0.000 1.708 417 C CB -1.624 26.085 27.740 -0.051 0.000 2.134 417 C HN 0.203 nan 8.230 nan 0.000 0.494 418 F N -0.013 119.909 119.950 -0.045 0.000 2.771 418 F HA 0.440 4.967 4.527 0.000 0.000 0.299 418 F C 2.092 177.872 175.800 -0.034 0.000 1.177 418 F CA 2.648 60.627 58.000 -0.037 0.000 1.450 418 F CB -1.209 37.769 39.000 -0.036 0.000 1.114 418 F HN 0.719 nan 8.300 nan 0.000 0.587 419 M N -1.070 118.509 119.600 -0.036 0.000 2.818 419 M HA 0.602 5.082 4.480 0.000 0.000 0.207 419 M C 2.075 178.361 176.300 -0.024 0.000 1.874 419 M CA 0.886 56.168 55.300 -0.029 0.000 1.238 419 M CB -1.062 31.519 32.600 -0.031 0.000 1.287 419 M HN 0.800 nan 8.290 nan 0.000 0.592 420 S N 0.408 116.094 115.700 -0.024 0.000 2.894 420 S HA 0.397 4.867 4.470 0.000 0.000 0.231 420 S C 0.743 175.322 174.600 -0.035 0.000 0.971 420 S CA 1.784 59.973 58.200 -0.019 0.000 1.005 420 S CB -1.838 61.359 63.200 -0.005 0.000 0.799 420 S HN 2.388 nan 8.310 nan 0.000 0.527 421 H N -2.882 116.167 119.070 -0.035 0.000 4.347 421 H HA 0.671 5.227 4.556 0.000 0.000 0.265 421 H C 1.398 176.707 175.328 -0.033 0.000 1.040 421 H CA 0.694 56.718 56.048 -0.040 0.000 1.225 421 H CB -1.179 28.555 29.762 -0.047 0.000 3.723 421 H HN 0.722 nan 8.280 nan 0.000 0.652 422 A N 0.886 123.689 122.820 -0.028 0.000 1.882 422 A HA 0.047 4.367 4.320 0.000 0.000 0.220 422 A C 2.542 180.113 177.584 -0.021 0.000 1.253 422 A CA 2.811 54.834 52.037 -0.023 0.000 0.664 422 A CB -1.373 17.616 19.000 -0.019 0.000 0.838 422 A HN 1.949 nan 8.150 nan 0.000 0.460 423 S N -0.834 114.854 115.700 -0.020 0.000 3.613 423 S HA 0.457 4.927 4.470 0.000 0.000 0.220 423 S C 0.142 174.729 174.600 -0.021 0.000 1.261 423 S CA 0.569 58.758 58.200 -0.018 0.000 1.143 423 S CB -1.757 61.433 63.200 -0.017 0.000 1.315 423 S HN 1.558 nan 8.310 nan 0.000 0.450 424 I N 0.111 120.668 120.570 -0.022 0.000 2.406 424 I HA 0.930 5.100 4.170 0.000 0.000 0.290 424 I C -0.850 175.255 176.117 -0.019 0.000 0.999 424 I CA -1.759 59.527 61.300 -0.023 0.000 1.124 424 I CB 0.364 38.347 38.000 -0.029 0.000 1.289 424 I HN 0.453 nan 8.210 nan 0.000 0.441 425 P HA 0.554 nan 4.420 nan 0.000 0.330 425 P C 1.341 178.634 177.300 -0.013 0.000 1.377 425 P CA 1.963 65.055 63.100 -0.014 0.000 0.793 425 P CB 0.431 32.123 31.700 -0.013 0.000 1.813 426 A N -2.526 120.288 122.820 -0.010 0.000 1.924 426 A HA 0.377 4.697 4.320 0.000 0.000 0.211 426 A C 2.232 179.810 177.584 -0.010 0.000 1.198 426 A CA 1.908 53.939 52.037 -0.009 0.000 0.657 426 A CB -0.732 18.265 19.000 -0.005 0.000 0.852 426 A HN 0.605 nan 8.150 nan 0.000 0.454 427 E N -0.836 119.357 120.200 -0.011 0.000 2.431 427 E HA 0.472 4.822 4.350 0.000 0.000 0.200 427 E C 1.746 178.336 176.600 -0.017 0.000 0.995 427 E CA 0.871 57.264 56.400 -0.012 0.000 0.915 427 E CB -1.039 28.655 29.700 -0.011 0.000 0.930 427 E HN 0.971 nan 8.360 nan 0.000 0.496 428 V N -0.016 119.887 119.914 -0.018 0.000 3.129 428 V HA 0.296 4.416 4.120 0.000 0.000 0.259 428 V C 2.573 178.651 176.094 -0.026 0.000 1.116 428 V CA 2.250 64.536 62.300 -0.023 0.000 1.127 428 V CB -0.633 31.177 31.823 -0.022 0.000 0.742 428 V HN 0.545 nan 8.190 nan 0.000 0.474 429 R N -0.203 120.282 120.500 -0.024 0.000 2.175 429 R HA 0.368 4.708 4.340 0.000 0.000 0.202 429 R C 1.924 178.208 176.300 -0.027 0.000 1.018 429 R CA 1.616 57.700 56.100 -0.027 0.000 1.029 429 R CB -0.910 29.375 30.300 -0.024 0.000 0.959 429 R HN 0.837 nan 8.270 nan 0.000 0.480 430 E N 0.061 120.248 120.200 -0.022 0.000 2.479 430 E HA 0.527 4.877 4.350 0.000 0.000 0.193 430 E C 1.788 178.375 176.600 -0.022 0.000 1.049 430 E CA 0.530 56.918 56.400 -0.020 0.000 0.870 430 E CB 0.034 29.726 29.700 -0.013 0.000 0.944 430 E HN 0.774 nan 8.360 nan 0.000 0.492 431 A N -0.010 122.794 122.820 -0.026 0.000 2.261 431 A HA 0.506 4.826 4.320 0.000 0.000 0.208 431 A C 1.500 179.063 177.584 -0.035 0.000 1.223 431 A CA 0.957 52.977 52.037 -0.028 0.000 0.833 431 A CB -0.619 18.364 19.000 -0.028 0.000 0.830 431 A HN 0.698 nan 8.150 nan 0.000 0.483 432 R N -0.416 120.062 120.500 -0.037 0.000 2.515 432 R HA 0.550 4.890 4.340 0.000 0.000 0.291 432 R C 0.310 176.584 176.300 -0.044 0.000 1.046 432 R CA -0.112 55.962 56.100 -0.044 0.000 0.914 432 R CB -0.192 30.078 30.300 -0.050 0.000 1.191 432 R HN 1.008 nan 8.270 nan 0.000 0.435 433 G N 1.669 110.441 108.800 -0.045 0.000 2.577 433 G HA2 0.451 4.411 3.960 0.000 0.000 0.290 433 G HA3 0.451 4.411 3.960 0.000 0.000 0.290 433 G C 0.003 174.860 174.900 -0.072 0.000 0.703 433 G CA 1.138 46.208 45.100 -0.049 0.000 2.032 433 G HN 1.705 nan 8.290 nan 0.000 0.508 434 L N 1.588 122.775 121.223 -0.060 0.000 3.055 434 L HA 0.428 4.768 4.340 0.000 0.000 0.261 434 L C -0.059 176.786 176.870 -0.042 0.000 0.939 434 L CA -0.509 54.289 54.840 -0.071 0.000 1.091 434 L CB 0.924 42.936 42.059 -0.078 0.000 1.690 434 L HN 0.346 nan 8.230 nan 0.000 0.520 435 T N 0.146 114.685 114.554 -0.025 0.000 2.907 435 T HA 0.276 4.626 4.350 0.000 0.000 0.298 435 T C 0.967 175.652 174.700 -0.026 0.000 1.017 435 T CA 0.324 62.419 62.100 -0.010 0.000 1.118 435 T CB 1.066 69.944 68.868 0.017 0.000 0.948 435 T HN 0.929 nan 8.240 nan 0.000 0.531 436 E N 1.617 121.803 120.200 -0.024 0.000 2.501 436 E HA -0.190 4.160 4.350 0.000 0.000 0.203 436 E C 0.685 177.258 176.600 -0.046 0.000 1.072 436 E CA 1.200 57.579 56.400 -0.034 0.000 0.885 436 E CB -0.159 29.527 29.700 -0.024 0.000 0.813 436 E HN 0.878 nan 8.360 nan 0.000 0.556 437 D N 0.590 120.963 120.400 -0.046 0.000 2.395 437 D HA -0.013 4.627 4.640 0.000 0.000 0.213 437 D C 0.528 176.756 176.300 -0.120 0.000 1.110 437 D CA -0.527 53.431 54.000 -0.071 0.000 0.835 437 D CB -0.198 40.576 40.800 -0.042 0.000 0.965 437 D HN 0.159 nan 8.370 nan 0.000 0.505 438 L N 1.806 122.965 121.223 -0.106 0.000 2.513 438 L HA 0.119 4.459 4.340 0.000 0.000 0.272 438 L C -0.708 176.009 176.870 -0.255 0.000 1.187 438 L CA 0.093 54.848 54.840 -0.142 0.000 0.895 438 L CB 1.065 43.070 42.059 -0.090 0.000 1.147 438 L HN -0.171 nan 8.230 nan 0.000 0.483 439 V N 6.694 126.316 119.914 -0.486 0.000 2.417 439 V HA 0.504 4.624 4.120 0.000 0.000 0.291 439 V C 0.149 175.980 176.094 -0.437 0.000 1.024 439 V CA -0.692 61.263 62.300 -0.575 0.000 0.861 439 V CB 1.487 32.709 31.823 -1.001 0.000 0.985 439 V HN 0.764 nan 8.190 nan 0.000 0.436 440 R N 4.320 124.678 120.500 -0.237 0.000 2.460 440 R HA 0.732 5.072 4.340 0.000 0.000 0.303 440 R C -1.296 174.899 176.300 -0.175 0.000 0.968 440 R CA -0.556 55.446 56.100 -0.164 0.000 0.889 440 R CB 1.312 31.549 30.300 -0.104 0.000 1.123 440 R HN 0.676 nan 8.270 nan 0.000 0.455 441 I N 1.538 121.917 120.570 -0.317 0.000 2.569 441 I HA 0.206 4.376 4.170 0.000 0.000 0.296 441 I C -0.417 175.488 176.117 -0.353 0.000 1.028 441 I CA -0.551 60.568 61.300 -0.301 0.000 1.082 441 I CB 2.280 40.064 38.000 -0.360 0.000 1.264 441 I HN 0.479 nan 8.210 nan 0.000 0.429 442 S N 5.059 120.722 115.700 -0.061 0.000 2.566 442 S HA 0.703 5.173 4.470 0.000 0.000 0.324 442 S C -0.280 174.369 174.600 0.082 0.000 1.081 442 S CA -0.555 57.650 58.200 0.007 0.000 1.105 442 S CB 0.829 64.074 63.200 0.075 0.000 0.981 442 S HN 0.663 nan 8.310 nan 0.000 0.464 443 A N 3.990 126.886 122.820 0.127 0.000 2.425 443 A HA 0.694 5.014 4.320 0.000 0.000 0.249 443 A C 0.869 178.502 177.584 0.081 0.000 1.084 443 A CA 0.126 52.251 52.037 0.145 0.000 0.781 443 A CB 0.014 19.148 19.000 0.223 0.000 1.019 443 A HN 1.020 nan 8.150 nan 0.000 0.490 444 G N -0.324 108.476 108.800 -0.000 0.000 3.107 444 G HA2 0.496 4.456 3.960 0.000 0.000 0.232 444 G HA3 0.496 4.456 3.960 0.000 0.000 0.232 444 G C 0.378 175.258 174.900 -0.033 0.000 1.339 444 G CA -0.069 45.013 45.100 -0.030 0.000 1.033 444 G HN 1.230 nan 8.290 nan 0.000 0.567 445 I N -1.448 119.089 120.570 -0.054 0.000 3.874 445 I HA 0.407 4.577 4.170 0.000 0.000 0.331 445 I C -0.132 175.939 176.117 -0.076 0.000 1.489 445 I CA -0.380 60.891 61.300 -0.048 0.000 1.187 445 I CB -0.115 37.863 38.000 -0.037 0.000 1.150 445 I HN 0.113 nan 8.210 nan 0.000 0.412 446 E N 1.217 121.344 120.200 -0.121 0.000 2.620 446 E HA 0.132 4.482 4.350 0.000 0.000 0.255 446 E C -0.160 176.353 176.600 -0.145 0.000 1.346 446 E CA -0.498 55.802 56.400 -0.166 0.000 1.013 446 E CB 0.388 29.926 29.700 -0.271 0.000 1.131 446 E HN 0.152 nan 8.360 nan 0.000 0.608 447 D N 0.438 120.735 120.400 -0.172 0.000 2.371 447 D HA -0.041 4.599 4.640 0.000 0.000 0.256 447 D C 0.637 176.865 176.300 -0.121 0.000 1.193 447 D CA 0.056 53.982 54.000 -0.124 0.000 0.881 447 D CB 1.393 42.120 40.800 -0.121 0.000 1.143 447 D HN 0.204 nan 8.370 nan 0.000 0.473 448 V N 4.427 124.298 119.914 -0.071 0.000 2.867 448 V HA -0.194 3.926 4.120 0.000 0.000 0.260 448 V C 1.244 177.312 176.094 -0.043 0.000 1.099 448 V CA 1.606 63.879 62.300 -0.046 0.000 1.122 448 V CB -0.083 31.730 31.823 -0.017 0.000 0.708 448 V HN 0.512 nan 8.190 nan 0.000 0.490 449 D N -0.549 119.823 120.400 -0.046 0.000 2.234 449 D HA -0.099 4.541 4.640 0.000 0.000 0.205 449 D C 1.823 178.116 176.300 -0.011 0.000 0.962 449 D CA 0.974 54.956 54.000 -0.031 0.000 0.855 449 D CB -0.119 40.668 40.800 -0.021 0.000 0.951 449 D HN 0.473 nan 8.370 nan 0.000 0.500 450 D N 0.329 120.700 120.400 -0.048 0.000 2.123 450 D HA -0.024 4.616 4.640 0.000 0.000 0.200 450 D C 2.380 178.749 176.300 0.115 0.000 0.976 450 D CA 0.364 54.347 54.000 -0.029 0.000 0.831 450 D CB 0.200 40.765 40.800 -0.391 0.000 0.974 450 D HN 0.220 nan 8.370 nan 0.000 0.469 451 L N 0.468 121.691 121.223 -0.000 0.000 2.044 451 L HA -0.064 4.276 4.340 0.000 0.000 0.205 451 L C 2.632 179.635 176.870 0.221 0.000 1.075 451 L CA 0.647 55.565 54.840 0.131 0.000 0.747 451 L CB -0.306 41.744 42.059 -0.014 0.000 0.903 451 L HN -0.026 nan 8.230 nan 0.000 0.435 452 I N -0.323 120.272 120.570 0.042 0.000 2.226 452 I HA -0.302 3.868 4.170 0.000 0.000 0.245 452 I C 2.891 178.915 176.117 -0.155 0.000 1.100 452 I CA 1.545 62.742 61.300 -0.171 0.000 1.374 452 I CB -0.206 37.598 38.000 -0.327 0.000 1.057 452 I HN 0.294 nan 8.210 nan 0.000 0.413 453 S N 0.431 116.121 115.700 -0.015 0.000 2.402 453 S HA -0.254 4.216 4.470 0.000 0.000 0.229 453 S C 1.836 176.504 174.600 0.114 0.000 1.021 453 S CA 1.877 60.104 58.200 0.046 0.000 0.974 453 S CB -0.286 62.964 63.200 0.083 0.000 0.800 453 S HN 0.457 nan 8.310 nan 0.000 0.484 454 D N 0.973 121.488 120.400 0.192 0.000 2.117 454 D HA -0.048 4.592 4.640 0.000 0.000 0.197 454 D C 1.902 178.296 176.300 0.157 0.000 0.987 454 D CA 1.224 55.331 54.000 0.179 0.000 0.829 454 D CB -0.421 40.591 40.800 0.353 0.000 0.961 454 D HN 0.494 nan 8.370 nan 0.000 0.460 455 L N -0.124 121.211 121.223 0.187 0.000 2.072 455 L HA -0.079 4.261 4.340 0.000 0.000 0.205 455 L C 2.209 179.263 176.870 0.307 0.000 1.079 455 L CA 1.202 56.133 54.840 0.153 0.000 0.752 455 L CB -0.371 41.812 42.059 0.208 0.000 0.906 455 L HN 0.025 nan 8.230 nan 0.000 0.436 456 D N 0.474 121.074 120.400 0.333 0.000 2.092 456 D HA -0.208 4.432 4.640 0.000 0.000 0.193 456 D C 2.191 178.706 176.300 0.359 0.000 0.994 456 D CA 1.400 55.678 54.000 0.463 0.000 0.828 456 D CB 0.008 40.987 40.800 0.298 0.000 0.963 456 D HN 0.197 nan 8.370 nan 0.000 0.450 457 I N 0.460 121.163 120.570 0.222 0.000 2.194 457 I HA -0.308 3.862 4.170 0.000 0.000 0.246 457 I C 2.402 178.637 176.117 0.197 0.000 1.093 457 I CA 1.197 62.603 61.300 0.177 0.000 1.355 457 I CB -0.363 37.702 38.000 0.108 0.000 1.046 457 I HN 0.056 nan 8.210 nan 0.000 0.413 458 A N 0.140 123.054 122.820 0.157 0.000 2.019 458 A HA -0.176 4.144 4.320 0.000 0.000 0.219 458 A C 2.109 179.797 177.584 0.173 0.000 1.164 458 A CA 1.375 53.497 52.037 0.142 0.000 0.644 458 A CB -0.874 18.101 19.000 -0.042 0.000 0.805 458 A HN 0.395 nan 8.150 nan 0.000 0.449 459 F N -0.311 119.751 119.950 0.187 0.000 2.293 459 F HA -0.009 4.518 4.527 0.000 0.000 0.297 459 F C 2.300 178.213 175.800 0.190 0.000 1.089 459 F CA 1.273 59.370 58.000 0.162 0.000 1.377 459 F CB 0.150 39.253 39.000 0.172 0.000 1.051 459 F HN 0.100 nan 8.300 nan 0.000 0.511 460 K N -0.581 120.041 120.400 0.370 0.000 2.243 460 K HA -0.045 4.275 4.320 0.000 0.000 0.201 460 K C 1.798 178.509 176.600 0.185 0.000 1.051 460 K CA 1.570 58.006 56.287 0.249 0.000 0.970 460 K CB -0.191 32.432 32.500 0.206 0.000 0.755 460 K HN 0.251 nan 8.250 nan 0.000 0.465 461 T N -1.368 113.308 114.554 0.204 0.000 3.081 461 T HA 0.037 4.387 4.350 0.000 0.000 0.250 461 T C 0.420 175.180 174.700 0.100 0.000 1.100 461 T CA -0.410 61.794 62.100 0.173 0.000 1.038 461 T CB -0.288 68.719 68.868 0.232 0.000 0.962 461 T HN -0.030 nan 8.240 nan 0.000 0.516 462 F N 4.663 124.470 119.950 -0.238 0.000 2.557 462 F HA 0.396 4.923 4.527 -0.000 0.000 0.384 462 F C -2.349 173.324 175.800 -0.212 0.000 1.057 462 F CA -3.268 54.393 58.000 -0.565 0.000 1.169 462 F CB 0.002 38.676 39.000 -0.543 0.000 1.070 462 F HN -0.011 nan 8.300 nan 0.000 0.554 463 P HA 0.229 nan 4.420 nan 0.000 0.271 463 P C -0.582 176.261 177.300 -0.762 0.000 1.216 463 P CA -0.016 62.751 63.100 -0.556 0.000 0.771 463 P CB 0.742 32.257 31.700 -0.308 0.000 0.864 464 L N 0.000 120.979 121.223 -0.406 0.000 2.949 464 L HA 0.000 4.340 4.340 0.000 0.000 0.249 464 L CA 0.000 54.669 54.840 -0.285 0.000 0.813 464 L CB 0.000 41.958 42.059 -0.168 0.000 0.961 464 L HN 0.000 nan 8.230 nan 0.000 0.502